B-IncStrDB
Home
(current)
Explore the database
Validate CIF
Report an error
About us
Log in
Download CIF
#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ # Electronic Supplementary Material (ESI) for CrystEngComm. # This journal is (c) The Royal Society of Chemistry 2021 ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_global #------------------ AUDIT DETAILS -------------------------------------------# _journal_coden_ASTM ? _journal_name_full 'CrystEngComm' _journal_year 2022 _journal_volume 24 _journal_issue ? _journal_page_first 512 _journal_page_last 517 _journal_paper_doi https://doi.org/10.1039/d1ce01223a #============================================================================== # # SUBMISSION DETAILS # Name and address of author for correspondence _publ_contact_author_name 'Rekis, Toms' _publ_contact_author_address ;Laboratory of Crystallography University of Bayreuth 95440 Bayreuth Germany ; _publ_contact_author_email 'toms.rekis@uni-bayreuth.de' _publ_contact_author_fax ' ' _publ_contact_author_phone '' #============================================================================== # # TITLE AND AUTHOR LIST _publ_section_title ;Une \'etude cristallographique: superspace description of a commensurate composite cocrystal of 4,4'-dinitrobiphenyl and biphenyl ; loop_ _publ_author_name _publ_author_address 'Rekis, Toms' ;Laboratory of Crystallography University of Bayreuth 95440 Bayreuth Germany ; 'Ramakrishnan, Sitaram' ;Laboratory of Crystallography University of Bayreuth 95440 Bayreuth Germany ; 'Kotla, Surya Rohith' ;Laboratory of Crystallography University of Bayreuth 95440 Bayreuth Germany ; 'Bao, Jin-Ke' ;Laboratory of Crystallography University of Bayreuth 95440 Bayreuth Germany ; 'Eisele, Claudio' ;Laboratory of Crystallography University of Bayreuth 95440 Bayreuth Germany ; 'Schonleber, Andreas' ;Laboratory of Crystallography University of Bayreuth 95440 Bayreuth Germany ; 'Noohinejad, Leila' ;P24, PETRA III Deutsches Elektronen-Synchrotron 22607 Hamburg Germany ; 'Paulmann, Carsten' ;P24, PETRA III Deutsches Elektronen-Synchrotron 22607 Hamburg Germany Mineralogisch-Petrographisches Institut Universitat Hamburg 20146 Hamburg Germany ; 'Tolkiehnb, Martin' ;P24, PETRA III Deutsches Elektronen-Synchrotron 22607 Hamburg Germany ; 'van Smaalen, Sander' ;Laboratory of Crystallography University of Bayreuth 95440 Bayreuth Germany ; #============================================================================== data_100K_C2 _database_code_depnum_ccdc_archive 'CCDC 2108343' _audit_update_record ; 2021-09-07 deposited with the CCDC. 2021-12-02 downloaded from the CCDC. ; # start Validation Reply Form #_vrf_GEOM003_100K_C2 #; #PROBLEM: _geom_bond_distance is missing #RESPONSE: Modulated structure. For modulated structures '_geom_bond_distance' is not as relevant as '_geom_bond_distance_av', '_geom_bond_distance_min', and '_geom_bond_distance_max' that are actually present in the CIF. #; # Added during the CSD deposition process: Tuesday 07 September 2021 10:59 PM # end Validation Reply Form #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; 4,4'-dinitrobiphenyl:biphenyl ; _chemical_formula_sum 'C10 H7 N1 O2' _chemical_formula_weight 173.2 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration ? #======================================================================= # 6. CRYSTAL DATA _space_group_crystal_system monoclinic _space_group_ssg_name C2(\a0\g)0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,-x4 3 x1+1/2,x2+1/2,x3,x4 4 -x1+1/2,x2+1/2,-x3,-x4 _cell_length_a 19.7947(4) _cell_length_b 9.4219(2) _cell_length_c 3.58260(10) _cell_angle_alpha 90.0000(16) _cell_angle_beta 98.7506(16) _cell_angle_gamma 90.0000(17) _cell_volume 660.39(3) loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 ? ? ? ? ? ? ? ? ? ? ? _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.000000 0.333333 _cell_subsystems_number 2 loop_ _cell_subsystem_code _cell_subsystem_description _cell_subsystem_matrix_W_1_1 _cell_subsystem_matrix_W_1_2 _cell_subsystem_matrix_W_1_3 _cell_subsystem_matrix_W_1_4 _cell_subsystem_matrix_W_2_1 _cell_subsystem_matrix_W_2_2 _cell_subsystem_matrix_W_2_3 _cell_subsystem_matrix_W_2_4 _cell_subsystem_matrix_W_3_1 _cell_subsystem_matrix_W_3_2 _cell_subsystem_matrix_W_3_3 _cell_subsystem_matrix_W_3_4 _cell_subsystem_matrix_W_4_1 _cell_subsystem_matrix_W_4_2 _cell_subsystem_matrix_W_4_3 _cell_subsystem_matrix_W_4_4 1 '1-st subsystem' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 '2-nd subsystem' 1 0 0 0 0 1 0 0 0 0 0 1 0 0 1 0 _jana_cell_commen_supercell_matrix_1_1 1 _jana_cell_commen_supercell_matrix_1_2 0 _jana_cell_commen_supercell_matrix_1_3 0 _jana_cell_commen_supercell_matrix_2_1 0 _jana_cell_commen_supercell_matrix_2_2 1 _jana_cell_commen_supercell_matrix_2_3 0 _jana_cell_commen_supercell_matrix_3_1 0 _jana_cell_commen_supercell_matrix_3_2 0 _jana_cell_commen_supercell_matrix_3_3 3 _jana_cell_commen_t_section_1 0 _cell_formula_units_Z 2 _cell_measurement_reflns_used 3605 _cell_measurement_theta_min 2.67 _cell_measurement_theta_max 23.9 _cell_measurement_temperature 100 _cell_special_details ? _exptl_crystal_type_of_structure comp _exptl_crystal_density_diffrn 0.8709 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 307 _exptl_absorpt_coefficient_mu 0.031 _exptl_crystal_description 'pale yellow' _exptl_crystal_size_max 0.02 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.01 _exptl_crystal_size_rad ? _exptl_crystal_colour 'pale yellow' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ;CrysAlisPro 1.171.40.74a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.224 _exptl_absorpt_correction_T_max 1 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist ? ? ? ? #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 100 _diffrn_source x-ray _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type synchrotron #_diffrn_radiation_source ? _diffrn_radiation_wavelength 0.5 _diffrn_radiation_monochromator synchrotron _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'esperanto-CrysAlisPro-abstract goniometer imported esperanto images' _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 5.8140 _diffrn_measurement_method '\f scans' _diffrn_measurement_specimen_support ? _diffrn_reflns_number 19670 _diffrn_reflns_theta_min 1.69 _diffrn_reflns_theta_max 24.33 _diffrn_reflns_theta_full 21.57 _diffrn_measured_fraction_theta_max 0.82 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0661 _diffrn_reflns_av_unetI/netI 0.0117 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray #======================================================================= # 8. REFINEMENT DATA _refine_special_details ? _reflns_number_total 4533 _reflns_number_gt 4021 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0539 _refine_ls_wR_factor_gt 0.0732 _refine_ls_R_factor_all 0.0562 _refine_ls_wR_factor_ref 0.0734 _refine_ls_goodness_of_fit_ref 4.14 _refine_ls_goodness_of_fit_gt 4.40 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 4533 _refine_ls_number_parameters 243 _refine_ls_number_restraints 0 _refine_ls_number_constraints 1 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_hydrogen_treatment constr _refine_ls_shift/su_max 0.0051 _refine_ls_shift/su_mean 0.0004 _refine_diff_density_max 0.32 _refine_diff_density_min -0.20 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_extinction_expression ? _refine_ls_abs_structure_details ; 2114 of Friedel pairs used in the refinement ; _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.0009 0.0008 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' N 0.0022 0.0015 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0043 0.0028 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)' _computing_cell_refinement 'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)' _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material ? #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_subsystem_code O1 O 0.78330(5) 0.4028(3) 0.9133(3) Uani 0.0579(3) 4 1 d . . . 1 O2 O 0.78409(5) 0.6083(3) 0.6472(4) Uani 0.0616(4) 4 1 d . . . 1 N1 N 0.75390(6) 0.5050(3) 0.7500(4) Uani 0.0505(4) 4 1 d . . . 1 C1 C 0.67885(7) 0.5042(3) 0.6756(4) Uani 0.0477(4) 4 1 d . . . 1 C2 C 0.64486(7) 0.3811(3) 0.7461(4) Uani 0.0483(4) 4 1 d . . . 1 C3 C 0.57387(7) 0.3814(3) 0.6746(4) Uani 0.0473(4) 4 1 d . . . 1 C4 C 0.53790(6) 0.5027(4) 0.5374(4) Uani 0.0467(4) 4 1 d . . . 1 C5 C 0.64543(7) 0.6267(3) 0.5386(4) Uani 0.0492(4) 4 1 d . . . 1 C6 C 0.57446(7) 0.6251(3) 0.4719(4) Uani 0.0478(4) 4 1 d . . . 1 H1c2 H 0.669613 0.297819 0.841583 Uiso 0.058 4 1 d . . . 1 H1c3 H 0.549226 0.297065 0.720215 Uiso 0.0568 4 1 d . . . 1 H1c5 H 0.670514 0.710208 0.490952 Uiso 0.059 4 1 d . . . 1 H1c6 H 0.550094 0.709245 0.379483 Uiso 0.0574 4 1 d . . . 1 C7 C 0.00671(10) 0.502418 0.5704(2) Uani 0.0477(6) 4 1 d . . . 2 C8 C -0.04675(11) 0.4966(4) 0.6420(2) Uani 0.0521(7) 4 1 d . . . 2 C9 C 0.07347(11) 0.5073(4) 0.6359(2) Uani 0.0532(7) 4 1 d . . . 2 C10 C 0.08550(11) 0.5073(4) 0.7666(2) Uani 0.0557(7) 4 1 d . . . 2 C11 C -0.03421(11) 0.4965(4) 0.7723(2) Uani 0.0545(7) 4 1 d . . . 2 C12 C 0.03213(11) 0.5016(4) 0.8357(2) Uani 0.0531(7) 4 1 d . . . 2 H1c8 H -0.093081 0.492675 0.599845 Uiso 0.0626 4 1 d . . . 2 H1c9 H 0.111387 0.510596 0.589918 Uiso 0.0639 4 1 d . . . 2 H1c10 H 0.131652 0.511424 0.809677 Uiso 0.0669 4 1 d . . . 2 H1c11 H -0.071791 0.49278 0.819138 Uiso 0.0654 4 1 d . . . 2 H1c12 H 0.040881 0.50112 0.926055 Uiso 0.0638 4 1 d . . . 2 loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 O 0.0510(5) 0.0610(6) 0.0611(6) 0.0059(5) 0.0064(4) 0.0014(5) O2 O 0.0514(5) 0.0605(6) 0.0749(7) -0.0049(5) 0.0156(5) 0.0011(6) N1 N 0.0498(5) 0.0534(6) 0.0488(7) 0.0012(6) 0.0093(5) -0.0054(5) C1 C 0.0487(6) 0.0519(7) 0.0433(6) 0.0009(6) 0.0089(5) -0.0032(6) C2 C 0.0544(7) 0.0471(7) 0.0442(7) 0.0036(6) 0.0096(5) -0.0007(6) C3 C 0.0523(6) 0.0456(7) 0.0447(7) -0.0001(6) 0.0092(5) 0.0005(6) C4 C 0.0500(7) 0.0488(7) 0.0419(7) 0.0003(7) 0.0093(5) -0.0026(6) C5 C 0.0521(6) 0.0487(7) 0.0481(7) -0.0029(6) 0.0120(5) -0.0024(6) C6 C 0.0524(7) 0.0464(7) 0.0452(7) 0.0011(6) 0.0092(5) -0.0001(6) C7 C 0.0471(9) 0.0401(9) 0.0567(12) 0.0012(10) 0.0108(8) 0.0016(10) C8 C 0.0450(9) 0.0530(11) 0.0588(14) -0.0013(11) 0.0090(9) -0.0023(11) C9 C 0.0474(10) 0.0533(11) 0.0600(14) -0.0001(12) 0.0115(9) 0.0019(12) C10 C 0.0484(10) 0.0576(12) 0.0608(14) 0.0007(13) 0.0071(9) 0.0034(12) C11 C 0.0516(10) 0.0540(11) 0.0606(14) 0.0010(12) 0.0167(10) -0.0003(12) C12 C 0.0584(11) 0.0478(10) 0.0536(13) 0.0013(12) 0.0102(10) 0.0019(11) loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 N1x1 N1 x 1 N1y1 N1 y 1 N1z1 N1 z 1 C1x1 C1 x 1 C1y1 C1 y 1 C1z1 C1 z 1 C2x1 C2 x 1 C2y1 C2 y 1 C2z1 C2 z 1 C3x1 C3 x 1 C3y1 C3 y 1 C3z1 C3 z 1 C4x1 C4 x 1 C4y1 C4 y 1 C4z1 C4 z 1 C5x1 C5 x 1 C5y1 C5 y 1 C5z1 C5 z 1 C6x1 C6 x 1 C6y1 C6 y 1 C6z1 C6 z 1 H1c2x1 H1c2 x 1 H1c2y1 H1c2 y 1 H1c2z1 H1c2 z 1 H1c3x1 H1c3 x 1 H1c3y1 H1c3 y 1 H1c3z1 H1c3 z 1 H1c5x1 H1c5 x 1 H1c5y1 H1c5 y 1 H1c5z1 H1c5 z 1 H1c6x1 H1c6 x 1 H1c6y1 H1c6 y 1 H1c6z1 H1c6 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin O1x1 0.02944(6) -0.02473(7) O1y1 -0.00421(16) -0.00310(16) O1z1 -0.0174(4) -0.0089(4) O2x1 0.01143(6) -0.03581(7) O2y1 0.00146(15) -0.00289(17) O2z1 0.0180(4) -0.0159(5) N1x1 0.01893(6) -0.03275(7) N1y1 -0.0013(2) -0.0018(2) N1z1 0.0027(4) -0.0096(5) C1x1 0.01366(7) -0.03517(8) C1y1 -0.0012(2) -0.0021(2) C1z1 0.0071(5) -0.0183(5) C2x1 0.01884(9) -0.03329(10) C2y1 -0.0001(2) -0.0032(2) C2z1 0.0147(5) -0.0294(5) C3x1 0.01385(8) -0.03567(9) C3y1 -0.0011(2) -0.0030(2) C3z1 0.0151(5) -0.0404(5) C4x1 0.00289(7) -0.03761(9) C4y1 -0.0020(2) -0.0007(2) C4z1 0.0035(4) -0.0356(5) C5x1 0.00290(9) -0.03710(10) C5y1 -0.0017(2) -0.0002(2) C5z1 0.0036(5) -0.0138(5) C6x1 -0.00219(8) -0.03702(9) C6y1 -0.0020(2) 0.0004(2) C6z1 0.0014(5) -0.0210(5) H1c2x1 0.0254 -0.0292 H1c2y1 0.001 -0.0039 H1c2z1 0.0208 -0.0286 H1c3x1 0.0175 -0.0345 H1c3y1 -0.0006 -0.0039 H1c3z1 0.0244 -0.0499 H1c5x1 -0.0009 -0.0369 H1c5y1 -0.0013 0.0005 H1c5z1 0.004 -0.0056 H1c6x1 -0.0092 -0.0355 H1c6y1 -0.0016 0.0018 H1c6z1 -0.0004 -0.0162 loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id O1U111 O1 U11 1 O1U221 O1 U22 1 O1U331 O1 U33 1 O1U121 O1 U12 1 O1U131 O1 U13 1 O1U231 O1 U23 1 O2U111 O2 U11 1 O2U221 O2 U22 1 O2U331 O2 U33 1 O2U121 O2 U12 1 O2U131 O2 U13 1 O2U231 O2 U23 1 N1U111 N1 U11 1 N1U221 N1 U22 1 N1U331 N1 U33 1 N1U121 N1 U12 1 N1U131 N1 U13 1 N1U231 N1 U23 1 C1U111 C1 U11 1 C1U221 C1 U22 1 C1U331 C1 U33 1 C1U121 C1 U12 1 C1U131 C1 U13 1 C1U231 C1 U23 1 C2U111 C2 U11 1 C2U221 C2 U22 1 C2U331 C2 U33 1 C2U121 C2 U12 1 C2U131 C2 U13 1 C2U231 C2 U23 1 C3U111 C3 U11 1 C3U221 C3 U22 1 C3U331 C3 U33 1 C3U121 C3 U12 1 C3U131 C3 U13 1 C3U231 C3 U23 1 C4U111 C4 U11 1 C4U221 C4 U22 1 C4U331 C4 U33 1 C4U121 C4 U12 1 C4U131 C4 U13 1 C4U231 C4 U23 1 C5U111 C5 U11 1 C5U221 C5 U22 1 C5U331 C5 U33 1 C5U121 C5 U12 1 C5U131 C5 U13 1 C5U231 C5 U23 1 C6U111 C6 U11 1 C6U221 C6 U22 1 C6U331 C6 U33 1 C6U121 C6 U12 1 C6U131 C6 U13 1 C6U231 C6 U23 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin O1U111 0 0.0041(7) O1U221 0 0.0012(8) O1U331 0 0.0047(8) O1U121 0 0.0009(7) O1U131 0 0.0012(6) O1U231 0 -0.0023(7) O2U111 0 0.0007(7) O2U221 0 0.0063(8) O2U331 0 0.0076(10) O2U121 0 -0.0007(7) O2U131 0 -0.0004(7) O2U231 0 0.0035(8) N1U111 0 0.0036(7) N1U221 0 0.0033(8) N1U331 0 0.0030(8) N1U121 0 -0.0006(9) N1U131 0 0.0009(6) N1U231 0 -0.0012(8) C1U111 0 0.0044(8) C1U221 0 0.0020(8) C1U331 0 0.0015(9) C1U121 0 -0.0004(10) C1U131 0 0.0017(7) C1U231 0 -0.0007(9) C2U111 0 0.0049(10) C2U221 0 -0.0007(9) C2U331 0 0.0022(9) C2U121 0 -0.0001(9) C2U131 0 0.0027(7) C2U231 0 -0.0002(8) C3U111 0 0.0031(9) C3U221 0 0.0022(9) C3U331 0 -0.0012(9) C3U121 0 0.0003(9) C3U131 0 0.0010(7) C3U231 0 -0.0004(8) C4U111 0 0.0012(7) C4U221 0 0.0014(8) C4U331 0 -0.0002(8) C4U121 0 0.0006(9) C4U131 0 0.0005(6) C4U231 0 -0.0004(8) C5U111 0 -0.0001(9) C5U221 0 0.0016(9) C5U331 0 0.0010(10) C5U121 0 -0.0004(9) C5U131 0 -0.0017(7) C5U231 0 0.0014(8) C6U111 0 0.0002(9) C6U221 0 0.0003(9) C6U331 0 -0.0018(9) C6U121 0 -0.0004(9) C6U131 0 -0.0011(7) C6U231 0 -0.0002(8) #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag O1 O2 . . 2.163(4) 2.157(4) 2.167(4) ? O1 N1 . . 1.228(4) 1.227(4) 1.232(4) ? O1 C1 . . 2.320(3) 2.319(3) 2.322(3) ? O1 H1c2 . . 2.4(18) 2.4(19) 2.4(19) ? O2 N1 . . 1.229(4) 1.227(4) 1.229(4) ? O2 C1 . . 2.319(3) 2.316(3) 2.323(3) ? O2 H1c2 . 4_6575 2.8(10) 2.5(11) 2.9(11) ? O2 H1c5 . . 2.4(18) 2.4(18) 2.4(18) ? N1 C1 . . 1.469(3) 1.467(3) 1.471(3) ? N1 C2 . . 2.453(4) 2.448(4) 2.457(4) ? N1 C5 . . 2.450(3) 2.447(4) 2.454(4) ? C1 C2 . . 1.384(5) 1.380(5) 1.386(5) ? C1 C3 . . 2.379(4) 2.377(4) 2.380(4) ? C1 C5 . . 1.383(5) 1.381(5) 1.385(5) ? C1 C6 . . 2.376(4) 2.374(4) 2.377(4) ? C1 H1c2 . . 2.0(9) 2.0(9) 2.1(9) ? C1 H1c5 . . 2.0(9) 2.0(9) 2.1(9) ? C2 C3 . . 1.390(3) 1.387(3) 1.394(3) ? C2 C4 . . 2.424(4) 2.420(4) 2.426(4) ? C2 C5 . . 2.431(5) 2.425(5) 2.436(5) ? C2 H1c2 . . 1.0(12) 1.0(12) 1.0(12) ? C2 H1c3 . . 2.0(19) 2.0(19) 2.0(19) ? C3 C4 . . 1.396(5) 1.394(5) 1.398(5) ? C3 C6 . . 2.410(5) 2.408(5) 2.412(5) ? C3 H1c2 . . 2.1(18) 2.1(18) 2.1(18) ? C3 H1c3 . . 1.0(13) 1.0(13) 1.0(13) ? C4 C4 . 2_6565 1.483(3) 1.482(3) 1.486(3) ? C4 C5 . . 2.428(4) 2.427(4) 2.429(4) ? C4 C6 . . 1.401(5) 1.401(5) 1.401(5) ? C4 C6 . 2_6565 2.501(4) 2.497(4) 2.504(4) ? C4 H1c3 . . 2.0(9) 2.0(9) 2.0(9) ? C4 H1c6 . . 2.1(10) 2.1(10) 2.1(10) ? C5 C6 . . 1.389(3) 1.386(3) 1.391(3) ? C5 H1c5 . . 1.0(13) 1.0(13) 1.0(13) ? C5 H1c6 . . 2.0(18) 2.0(18) 2.0(18) ? C6 H1c5 . . 2.1(19) 2.1(19) 2.1(19) ? C6 H1c6 . . 1.0(12) 1.0(12) 1.0(12) ? H1c2 H1c3 . . 2(3) 2(3) 2(3) ? H1c3 H1c3 . 2_6565 2(2) 2(2) 2(2) ? H1c5 H1c6 . . 2(3) 2(3) 2(3) ? H1c6 H1c6 . 2_6565 2(3) 2(3) 2(3) ? C7 C7 . 2_5565 1.496(3) 1.496(3) 1.496(3) ? C7 C8 . . 1.401(3) 1.401(3) 1.401(3) ? C7 C9 . . 1.401(3) 1.401(3) 1.401(3) ? C7 C10 . . 2.425(3) 2.425(3) 2.425(3) ? C7 C11 . . 2.430(4) 2.430(4) 2.430(4) ? C7 H1c8 . . 2.050(2) 2.050(2) 2.050(2) ? C7 H1c9 . . 2.052(2) 2.052(2) 2.052(2) ? C8 C9 . . 2.393(3) 2.393(3) 2.393(3) ? C8 C11 . . 1.385(4) 1.385(4) 1.385(4) ? C8 C12 . . 2.405(3) 2.405(3) 2.405(3) ? C8 H1c8 . . 0.960(2) 0.960(2) 0.960(2) ? C8 H1c11 . . 2.039(3) 2.039(3) 2.039(3) ? C9 C10 . . 1.389(4) 1.389(4) 1.389(4) ? C9 C12 . . 2.412(4) 2.412(4) 2.412(4) ? C9 H1c9 . . 0.960(2) 0.960(2) 0.960(2) ? C9 H1c10 . . 2.040(2) 2.040(2) 2.040(2) ? C10 C11 . . 2.382(3) 2.382(3) 2.382(3) ? C10 C12 . . 1.382(4) 1.382(4) 1.382(4) ? C10 H1c9 . . 2.041(3) 2.041(3) 2.041(3) ? C10 H1c10 . . 0.960(2) 0.960(2) 0.960(2) ? C10 H1c12 . . 2.045(3) 2.045(3) 2.045(3) ? C11 C12 . . 1.385(3) 1.385(3) 1.385(3) ? C11 H1c8 . . 2.035(2) 2.035(2) 2.035(2) ? C11 H1c11 . . 0.960(2) 0.960(2) 0.960(2) ? C11 H1c12 . . 2.048(2) 2.048(2) 2.048(2) ? C12 H1c10 . . 2.034(2) 2.034(2) 2.034(2) ? C12 H1c11 . . 2.039(2) 2.039(2) 2.039(2) ? C12 H1c12 . . 0.960(2) 0.960(2) 0.960(2) ? H1c8 H1c9 . 2_5565 2.0235 2.0235 2.0235 ? H1c8 H1c11 . . 2.3303 2.3303 2.3303 ? H1c9 H1c10 . . 2.3348 2.3348 2.3348 ? H1c10 H1c12 . . 2.3423 2.3423 2.3423 ? H1c11 H1c12 . . 2.3497 2.3497 2.3497 ? H1c12 H1c12 . 2_5575 2.4349 2.4349 2.4349 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag O2 O1 N1 . . . 28.34(14) 28.17(14) 28.60(14) ? O2 O1 C1 . . . 62.19(12) 62.06(12) 62.34(12) ? O2 O1 H1c2 . . . 112.51 112.07 113.26 ? N1 O1 C1 . . . 33.85(14) 33.74(14) 33.91(14) ? N1 O1 H1c2 . . . 84.42 84.26 84.68 ? C1 O1 H1c2 . . . 50.95 50.87 51 ? O1 O2 N1 . . . 28.34(13) 28.20(13) 28.54(13) ? O1 O2 C1 . . . 62.24(12) 62.20(12) 62.31(12) ? O1 O2 H1c2 . . 4_6575 108.47 103.39 113.86 ? O1 O2 H1c5 . . . 112.68 112.33 113.2 ? N1 O2 C1 . . . 33.91(14) 33.77(14) 34.02(14) ? N1 O2 H1c2 . . 4_6575 115.85 106.74 122.83 ? N1 O2 H1c5 . . . 84.61 84.53 84.7 ? C1 O2 H1c2 . . 4_6575 116.79 93.23 130.14 ? C1 O2 H1c5 . . . 51.06 50.96 51.19 ? H1c2 O2 H1c5 4_6575 . . 94.45 70.44 106.98 ? O1 N1 O2 . . . 123.3(2) 122.9(2) 123.6(2) ? O1 N1 C1 . . . 118.4(3) 118.2(3) 118.6(3) ? O1 N1 C2 . . . 89.0(2) 89.0(2) 89.1(2) ? O1 N1 C5 . . . 147.5(2) 147.2(2) 148.2(2) ? O2 N1 C1 . . . 118.3(3) 118.1(3) 118.5(3) ? O2 N1 C2 . . . 147.40(19) 147.00(19) 148.2(2) ? O2 N1 C5 . . . 88.8(2) 88.8(2) 88.9(2) ? C1 N1 C2 . . . 29.70(18) 29.58(18) 29.81(18) ? C1 N1 C5 . . . 29.76(18) 29.60(18) 29.92(18) ? C2 N1 C5 . . . 59.46(12) 59.30(12) 59.58(12) ? O1 C1 O2 . . . 55.57(11) 55.35(11) 55.74(11) ? O1 C1 N1 . . . 27.76(16) 27.63(17) 27.90(16) ? O1 C1 C2 . . . 91.1(2) 90.9(2) 91.4(2) ? O1 C1 C3 . . . 122.04(19) 121.74(19) 122.25(19) ? O1 C1 C5 . . . 145.6(2) 145.2(2) 146.3(2) ? O1 C1 C6 . . . 174.64(19) 173.32(18) 177.0(2) ? O1 C1 H1c2 . . . 67.5 67.09 67.83 ? O1 C1 H1c5 . . . 122.1 121.78 122.62 ? O2 C1 N1 . . . 27.81(16) 27.72(17) 27.88(16) ? O2 C1 C2 . . . 145.8(2) 145.4(2) 146.1(2) ? O2 C1 C3 . . . 175.04(19) 174.15(19) 176.7(2) ? O2 C1 C5 . . . 90.9(2) 90.8(2) 91.0(2) ? O2 C1 C6 . . . 121.92(19) 121.74(19) 122.09(19) ? O2 C1 H1c2 . . . 122.3 122.03 122.51 ? O2 C1 H1c5 . . . 67.29 67.22 67.35 ? N1 C1 C2 . . . 118.6(3) 118.3(3) 118.9(3) ? N1 C1 C3 . . . 149.6(3) 149.3(3) 149.9(3) ? N1 C1 C5 . . . 118.4(3) 118.2(3) 118.7(3) ? N1 C1 C6 . . . 149.5(3) 149.2(3) 149.8(3) ? N1 C1 H1c2 . . . 94.88 94.67 95.23 ? N1 C1 H1c5 . . . 94.74 94.54 95.04 ? C2 C1 C3 . . . 31.03(14) 30.88(14) 31.25(14) ? C2 C1 C5 . . . 123.0(2) 122.8(2) 123.3(2) ? C2 C1 C6 . . . 91.94(17) 91.75(17) 92.22(16) ? C2 C1 H1c2 . . . 23.68 23.58 23.78 ? C2 C1 H1c5 . . . 146.69 146.5 147.02 ? C3 C1 C5 . . . 92.00(17) 91.93(17) 92.10(17) ? C3 C1 C6 . . . 60.91(12) 60.87(12) 60.97(12) ? C3 C1 H1c2 . . . 54.71 54.64 54.83 ? C3 C1 H1c5 . . . 115.66 115.59 115.78 ? C5 C1 C6 . . . 31.09(15) 31.06(15) 31.12(14) ? C5 C1 H1c2 . . . 146.71 146.6 146.93 ? C5 C1 H1c5 . . . 23.67 23.63 23.69 ? C6 C1 H1c2 . . . 115.62 115.53 115.8 ? C6 C1 H1c5 . . . 54.75 54.7 54.81 ? H1c2 C1 H1c5 . . . 170.37 170.23 170.6 ? N1 C2 C1 . . . 31.74(14) 31.52(14) 31.86(14) ? N1 C2 C3 . . . 149.8(3) 149.6(3) 150.3(3) ? N1 C2 C4 . . . 120.23(18) 120.04(18) 120.61(18) ? N1 C2 C5 . . . 60.22(12) 60.05(12) 60.46(12) ? N1 C2 H1c2 . . . 89.21 88.95 89.4 ? N1 C2 H1c3 . . . 173.98 173.68 174.43 ? C1 C2 C3 . . . 118.1(3) 117.7(3) 118.4(3) ? C1 C2 C4 . . . 88.5(2) 88.2(2) 88.8(2) ? C1 C2 C5 . . . 28.48(14) 28.28(14) 28.62(14) ? C1 C2 H1c2 . . . 120.95 120.79 121.15 ? C1 C2 H1c3 . . . 142.24 141.82 142.59 ? C3 C2 C4 . . . 29.61(18) 29.53(18) 29.65(18) ? C3 C2 C5 . . . 89.6(2) 89.4(2) 89.8(2) ? C3 C2 H1c2 . . . 120.95 120.79 121.15 ? C3 C2 H1c3 . . . 24.15 24.11 24.17 ? C4 C2 C5 . . . 60.01(13) 59.90(12) 60.15(13) ? C4 C2 H1c2 . . . 150.55 150.44 150.67 ? C4 C2 H1c3 . . . 53.75 53.64 53.82 ? C5 C2 H1c2 . . . 149.43 149.41 149.45 ? C5 C2 H1c3 . . . 113.76 113.53 113.97 ? H1c2 C2 H1c3 . . . 96.81 96.62 97.04 ? C1 C3 C2 . . . 30.87(18) 30.70(18) 31.05(18) ? C1 C3 C4 . . . 90.1(2) 89.9(2) 90.2(2) ? C1 C3 C6 . . . 59.48(13) 59.42(13) 59.57(13) ? C1 C3 H1c2 . . . 54.48 54.41 54.54 ? C1 C3 H1c3 . . . 150.41 150.26 150.56 ? C2 C3 C4 . . . 120.9(3) 120.9(3) 121.0(3) ? C2 C3 C6 . . . 90.4(2) 90.3(2) 90.5(2) ? C2 C3 H1c2 . . . 23.61 23.49 23.7 ? C2 C3 H1c3 . . . 119.54 119.52 119.56 ? C4 C3 C6 . . . 30.57(14) 30.45(14) 30.64(15) ? C4 C3 H1c2 . . . 144.53 144.46 144.59 ? C4 C3 H1c3 . . . 119.54 119.52 119.55 ? C6 C3 H1c2 . . . 113.96 113.91 114 ? C6 C3 H1c3 . . . 150.11 149.97 150.17 ? H1c2 C3 H1c3 . . . 95.93 95.85 96.02 ? C2 C4 C3 . . . 29.47(14) 29.44(14) 29.51(14) ? C2 C4 C4 . . 2_6565 150.2(3) 150.0(3) 150.5(3) ? C2 C4 C5 . . . 60.15(12) 60.04(12) 60.25(12) ? C2 C4 C6 . . . 89.52(16) 89.36(16) 89.75(16) ? C2 C4 C6 . . 2_6565 162.86(13) 161.81(13) 164.38(13) ? C2 C4 H1c3 . . . 53.55 53.49 53.61 ? C2 C4 H1c6 . . . 113.55 113.45 113.73 ? C3 C4 C4 . . 2_6565 120.8(3) 120.5(3) 121.1(3) ? C3 C4 C5 . . . 89.62(16) 89.50(16) 89.76(16) ? C3 C4 C6 . . . 119.0(2) 118.8(2) 119.3(2) ? C3 C4 C6 . . 2_6565 141.9(2) 141.5(2) 142.7(2) ? C3 C4 H1c3 . . . 24.08 24.05 24.1 ? C3 C4 H1c6 . . . 143.02 142.88 143.24 ? C4 C4 C5 2_6565 . . 149.6(3) 149.4(3) 149.7(3) ? C4 C4 C6 2_6565 . . 120.2(3) 120.0(3) 120.5(3) ? C4 C4 C6 2_6565 . 2_6565 28.94(18) 28.83(19) 29.07(18) ? C4 C4 H1c3 2_6565 . . 96.69 96.4 97 ? C4 C4 H1c6 2_6565 . . 96.22 95.99 96.41 ? C5 C4 C6 . . . 29.37(14) 29.19(14) 29.50(14) ? C5 C4 C6 . . 2_6565 123.7(2) 123.5(2) 123.9(2) ? C5 C4 H1c3 . . . 113.7 113.58 113.86 ? C5 C4 H1c6 . . . 53.4 53.28 53.48 ? C6 C4 C6 . . 2_6565 95.6(2) 95.5(2) 95.7(2) ? C6 C4 H1c3 . . . 143.07 142.85 143.36 ? C6 C4 H1c6 . . . 24.03 23.98 24.08 ? C6 C4 H1c3 2_6565 . . 119.67 119.27 120.08 ? C6 C4 H1c6 2_6565 . . 72.55 72.24 72.74 ? H1c3 C4 H1c6 . . . 167.09 166.93 167.34 ? N1 C5 C1 . . . 31.83(14) 31.67(14) 31.91(14) ? N1 C5 C2 . . . 60.33(12) 60.24(12) 60.46(12) ? N1 C5 C4 . . . 120.16(18) 120.05(18) 120.28(19) ? N1 C5 C6 . . . 149.8(3) 149.7(3) 149.9(3) ? N1 C5 H1c5 . . . 89.18 89.1 89.3 ? N1 C5 H1c6 . . . 173.94 173.87 174.02 ? C1 C5 C2 . . . 28.49(14) 28.37(14) 28.57(14) ? C1 C5 C4 . . . 88.3(2) 88.2(2) 88.4(2) ? C1 C5 C6 . . . 118.0(3) 117.9(3) 118.1(3) ? C1 C5 H1c5 . . . 121.01 120.97 121.05 ? C1 C5 H1c6 . . . 142.15 142.08 142.2 ? C2 C5 C4 . . . 59.83(13) 59.82(13) 59.85(12) ? C2 C5 C6 . . . 89.5(2) 89.4(2) 89.6(2) ? C2 C5 H1c5 . . . 149.5 149.38 149.59 ? C2 C5 H1c6 . . . 113.65 113.62 113.71 ? C4 C5 C6 . . . 29.66(19) 29.54(19) 29.76(19) ? C4 C5 H1c5 . . . 150.66 150.58 150.76 ? C4 C5 H1c6 . . . 53.82 53.79 53.86 ? C6 C5 H1c5 . . . 121.01 120.97 121.04 ? C6 C5 H1c6 . . . 24.17 24.1 24.25 ? H1c5 C5 H1c6 . . . 96.84 96.79 96.91 ? C1 C6 C3 . . . 59.60(13) 59.56(13) 59.68(13) ? C1 C6 C4 . . . 90.0(2) 89.8(2) 90.2(2) ? C1 C6 C4 . . 2_6565 120.85(19) 120.69(19) 120.95(19) ? C1 C6 C5 . . . 30.93(19) 30.88(19) 31.03(19) ? C1 C6 H1c5 . . . 54.53 54.47 54.64 ? C1 C6 H1c6 . . . 150.44 150.38 150.52 ? C3 C6 C4 . . . 30.44(14) 30.28(14) 30.56(14) ? C3 C6 C4 . . 2_6565 61.25(12) 61.13(12) 61.40(12) ? C3 C6 C5 . . . 90.5(2) 90.4(2) 90.7(2) ? C3 C6 H1c5 . . . 114.13 114.03 114.32 ? C3 C6 H1c6 . . . 149.95 149.91 150.01 ? C4 C6 C4 . . 2_6565 30.82(14) 30.68(15) 30.93(14) ? C4 C6 C5 . . . 121.0(3) 120.7(3) 121.3(3) ? C4 C6 H1c5 . . . 144.57 144.31 144.88 ? C4 C6 H1c6 . . . 119.51 119.36 119.63 ? C4 C6 C5 2_6565 . . 151.8(3) 151.6(3) 151.9(3) ? C4 C6 H1c5 2_6565 . . 175.35 175.14 175.56 ? C4 C6 H1c6 2_6565 . . 88.7 88.62 88.79 ? C5 C6 H1c5 . . . 23.6 23.58 23.62 ? C5 C6 H1c6 . . . 119.51 119.36 119.63 ? H1c5 C6 H1c6 . . . 95.92 95.75 96.05 ? O1 H1c2 O2 . . 4_6475 90.9 75.96 119.11 ? O1 H1c2 C1 . . . 61.54 61.29 61.92 ? O1 H1c2 C2 . . . 96.81 96.52 97.33 ? O1 H1c2 C3 . . . 132.14 131.7 132.82 ? O1 H1c2 H1c3 . . . 155.87 155.25 156.75 ? O2 H1c2 C1 4_6475 . . 141.66 133.42 155.07 ? O2 H1c2 C2 4_6475 . . 150.51 133.87 160.72 ? O2 H1c2 C3 4_6475 . . 130.57 102.79 144.61 ? O2 H1c2 H1c3 4_6475 . . 109.59 80.96 124.31 ? C1 H1c2 C2 . . . 35.37 35.27 35.42 ? C1 H1c2 C3 . . . 70.81 70.63 70.93 ? C1 H1c2 H1c3 . . . 94.7 94.46 94.89 ? C2 H1c2 C3 . . . 35.44 35.36 35.51 ? C2 H1c2 H1c3 . . . 59.34 59.19 59.46 ? C3 H1c2 H1c3 . . . 23.9 23.83 23.96 ? C2 H1c3 C3 . . . 36.32 36.27 36.37 ? C2 H1c3 C4 . . . 72.7 72.63 72.75 ? C2 H1c3 H1c2 . . . 23.86 23.78 23.92 ? C2 H1c3 H1c3 . . 2_6565 135.22 134.23 136.22 ? C3 H1c3 C4 . . . 36.38 36.36 36.41 ? C3 H1c3 H1c2 . . . 60.17 60.15 60.19 ? C3 H1c3 H1c3 . . 2_6565 106.31 105.81 106.8 ? C4 H1c3 H1c2 . . . 96.55 96.53 96.59 ? C4 H1c3 H1c3 . . 2_6565 75.03 74.96 75.08 ? H1c2 H1c3 H1c3 . . 2_6565 148.11 146.62 149.66 ? O2 H1c5 C1 . . . 61.65 61.6 61.69 ? O2 H1c5 C5 . . . 96.91 96.82 97.02 ? O2 H1c5 C6 . . . 132.22 132.04 132.44 ? O2 H1c5 H1c6 . . . 156.02 155.85 156.32 ? C1 H1c5 C5 . . . 35.32 35.31 35.34 ? C1 H1c5 C6 . . . 70.72 70.66 70.77 ? C1 H1c5 H1c6 . . . 94.62 94.58 94.66 ? C5 H1c5 C6 . . . 35.39 35.34 35.42 ? C5 H1c5 H1c6 . . . 59.3 59.27 59.32 ? C6 H1c5 H1c6 . . . 23.91 23.86 23.96 ? C4 H1c6 C5 . . . 72.78 72.66 72.93 ? C4 H1c6 C6 . . . 36.46 36.39 36.55 ? C4 H1c6 H1c5 . . . 96.64 96.47 96.84 ? C4 H1c6 H1c6 . . 2_6565 75.52 75.28 75.73 ? C5 H1c6 C6 . . . 36.32 36.27 36.38 ? C5 H1c6 H1c5 . . . 23.86 23.82 23.91 ? C5 H1c6 H1c6 . . 2_6565 135.63 135.05 136.58 ? C6 H1c6 H1c5 . . . 60.18 60.08 60.29 ? C6 H1c6 H1c6 . . 2_6565 106.84 106.4 107.39 ? H1c5 H1c6 H1c6 . . 2_6565 148.37 147.84 149.4 ? C7 C7 C8 2_5565 . . 121.55(18) 121.55(18) 121.55(18) ? C7 C7 C9 2_5565 . . 121.2(2) 121.2(2) 121.2(2) ? C7 C7 C10 2_5565 . . 150.61(16) 150.61(16) 150.61(16) ? C7 C7 C11 2_5565 . . 150.63(15) 150.63(15) 150.63(15) ? C7 C7 H1c8 2_5565 . . 97.43 97.43 97.43 ? C7 C7 H1c9 2_5565 . . 97.16 97.16 97.16 ? C8 C7 C9 . . . 117.3(2) 117.3(2) 117.3(2) ? C8 C7 C10 . . . 87.84(15) 87.84(15) 87.84(15) ? C8 C7 C11 . . . 29.09(12) 29.09(12) 29.09(12) ? C8 C7 H1c8 . . . 24.11 24.11 24.11 ? C8 C7 H1c9 . . . 141.3 141.3 141.3 ? C9 C7 C10 . . . 29.45(13) 29.45(13) 29.45(13) ? C9 C7 C11 . . . 88.21(16) 88.21(16) 88.21(16) ? C9 C7 H1c8 . . . 141.41 141.41 141.41 ? C9 C7 H1c9 . . . 24 24 24 ? C10 C7 C11 . . . 58.75(9) 58.75(9) 58.75(9) ? C10 C7 H1c8 . . . 111.96 111.96 111.96 ? C10 C7 H1c9 . . . 53.46 53.46 53.46 ? C11 C7 H1c8 . . . 53.2 53.2 53.2 ? C11 C7 H1c9 . . . 112.21 112.21 112.21 ? H1c8 C7 H1c9 . . . 165.41 165.41 165.41 ? C7 C8 C9 . . . 31.35(11) 31.35(11) 31.35(11) ? C7 C8 C11 . . . 121.45(19) 121.45(19) 121.45(19) ? C7 C8 C12 . . . 91.71(14) 91.71(14) 91.71(14) ? C7 C8 H1c8 . . . 119.28 119.28 119.28 ? C7 C8 H1c11 . . . 145.58 145.58 145.58 ? C9 C8 C11 . . . 90.10(15) 90.10(15) 90.10(15) ? C9 C8 C12 . . . 60.36(10) 60.36(10) 60.36(10) ? C9 C8 H1c8 . . . 150.62 150.62 150.62 ? C9 C8 H1c11 . . . 114.23 114.23 114.23 ? C11 C8 C12 . . . 29.74(12) 29.74(12) 29.74(12) ? C11 C8 H1c8 . . . 119.28 119.28 119.28 ? C11 C8 H1c11 . . . 24.13 24.13 24.13 ? C12 C8 H1c8 . . . 149.01 149.01 149.01 ? C12 C8 H1c11 . . . 53.87 53.87 53.87 ? H1c8 C8 H1c11 . . . 95.15 95.15 95.15 ? C7 C9 C8 . . . 31.36(13) 31.36(13) 31.36(13) ? C7 C9 C10 . . . 120.8(2) 120.8(2) 120.8(2) ? C7 C9 C12 . . . 91.43(16) 91.43(16) 91.43(16) ? C7 C9 H1c9 . . . 119.59 119.59 119.59 ? C7 C9 H1c10 . . . 145 145 145 ? C8 C9 C10 . . . 89.45(16) 89.45(16) 89.45(16) ? C8 C9 C12 . . . 60.07(10) 60.07(10) 60.07(10) ? C8 C9 H1c9 . . . 150.95 150.95 150.95 ? C8 C9 H1c10 . . . 113.64 113.64 113.64 ? C10 C9 C12 . . . 29.38(12) 29.38(12) 29.38(12) ? C10 C9 H1c9 . . . 119.59 119.59 119.59 ? C10 C9 H1c10 . . . 24.19 24.19 24.19 ? C12 C9 H1c9 . . . 148.97 148.97 148.97 ? C12 C9 H1c10 . . . 53.57 53.57 53.57 ? H1c9 C9 H1c10 . . . 95.4 95.4 95.4 ? C7 C10 C9 . . . 29.73(12) 29.73(12) 29.73(12) ? C7 C10 C11 . . . 60.72(10) 60.72(10) 60.72(10) ? C7 C10 C12 . . . 91.35(15) 91.35(15) 91.35(15) ? C7 C10 H1c9 . . . 53.87 53.87 53.87 ? C7 C10 H1c10 . . . 149.19 149.19 149.19 ? C7 C10 H1c12 . . . 115.19 115.19 115.19 ? C9 C10 C11 . . . 90.46(15) 90.46(15) 90.46(15) ? C9 C10 C12 . . . 121.1(2) 121.1(2) 121.1(2) ? C9 C10 H1c9 . . . 24.14 24.14 24.14 ? C9 C10 H1c10 . . . 119.46 119.46 119.46 ? C9 C10 H1c12 . . . 144.92 144.92 144.92 ? C11 C10 C12 . . . 30.63(12) 30.63(12) 30.63(12) ? C11 C10 H1c9 . . . 114.6 114.6 114.6 ? C11 C10 H1c10 . . . 150.08 150.08 150.08 ? C11 C10 H1c12 . . . 54.47 54.47 54.47 ? C12 C10 H1c9 . . . 145.22 145.22 145.22 ? C12 C10 H1c10 . . . 119.46 119.46 119.46 ? C12 C10 H1c12 . . . 23.84 23.84 23.84 ? H1c9 C10 H1c10 . . . 95.32 95.32 95.32 ? H1c9 C10 H1c12 . . . 169.06 169.06 169.06 ? H1c10 C10 H1c12 . . . 95.62 95.62 95.62 ? C7 C11 C8 . . . 29.47(12) 29.47(12) 29.47(12) ? C7 C11 C10 . . . 60.52(10) 60.52(10) 60.52(10) ? C7 C11 C12 . . . 91.07(17) 91.07(17) 91.07(17) ? C7 C11 H1c8 . . . 53.77 53.77 53.77 ? C7 C11 H1c11 . . . 149.2 149.2 149.2 ? C7 C11 H1c12 . . . 114.87 114.87 114.87 ? C8 C11 C10 . . . 89.99(16) 89.99(16) 89.99(16) ? C8 C11 C12 . . . 120.5(2) 120.5(2) 120.5(2) ? C8 C11 H1c8 . . . 24.3 24.3 24.3 ? C8 C11 H1c11 . . . 119.73 119.73 119.73 ? C8 C11 H1c12 . . . 144.33 144.33 144.33 ? C10 C11 C12 . . . 30.54(14) 30.54(14) 30.54(14) ? C10 C11 H1c8 . . . 114.29 114.29 114.29 ? C10 C11 H1c11 . . . 150.28 150.28 150.28 ? C10 C11 H1c12 . . . 54.34 54.34 54.34 ? C12 C11 H1c8 . . . 144.84 144.84 144.84 ? C12 C11 H1c11 . . . 119.73 119.73 119.73 ? C12 C11 H1c12 . . . 23.8 23.8 23.8 ? H1c8 C11 H1c11 . . . 95.43 95.43 95.43 ? H1c8 C11 H1c12 . . . 168.64 168.64 168.64 ? H1c11 C11 H1c12 . . . 95.93 95.93 95.93 ? C8 C12 C9 . . . 59.56(9) 59.56(9) 59.56(9) ? C8 C12 C10 . . . 89.10(16) 89.10(16) 89.10(16) ? C8 C12 C11 . . . 29.73(14) 29.73(14) 29.73(14) ? C8 C12 H1c10 . . . 113.37 113.37 113.37 ? C8 C12 H1c11 . . . 53.86 53.86 53.86 ? C8 C12 H1c12 . . . 150.31 150.31 150.31 ? C9 C12 C10 . . . 29.54(12) 29.54(12) 29.54(12) ? C9 C12 C11 . . . 89.29(17) 89.29(17) 89.29(17) ? C9 C12 H1c10 . . . 53.81 53.81 53.81 ? C9 C12 H1c11 . . . 113.42 113.42 113.42 ? C9 C12 H1c12 . . . 150.12 150.12 150.12 ? C10 C12 C11 . . . 118.8(2) 118.8(2) 118.8(2) ? C10 C12 H1c10 . . . 24.27 24.27 24.27 ? C10 C12 H1c11 . . . 142.96 142.96 142.96 ? C10 C12 H1c12 . . . 120.58 120.58 120.58 ? C11 C12 H1c10 . . . 143.1 143.1 143.1 ? C11 C12 H1c11 . . . 24.13 24.13 24.13 ? C11 C12 H1c12 . . . 120.58 120.58 120.58 ? H1c10 C12 H1c11 . . . 167.23 167.23 167.23 ? H1c10 C12 H1c12 . . . 96.31 96.31 96.31 ? H1c11 C12 H1c12 . . . 96.46 96.46 96.46 ? C7 H1c8 C8 . . . 36.61 36.61 36.61 ? C7 H1c8 C11 . . . 73.03 73.03 73.03 ? C7 H1c8 H1c9 . . 2_5565 82.5 82.5 82.5 ? C7 H1c8 H1c11 . . . 97.24 97.24 97.24 ? C8 H1c8 C11 . . . 36.42 36.42 36.42 ? C8 H1c8 H1c9 . . 2_5565 118.98 118.98 118.98 ? C8 H1c8 H1c11 . . . 60.63 60.63 60.63 ? C11 H1c8 H1c9 . . 2_5565 155.08 155.08 155.08 ? C11 H1c8 H1c11 . . . 24.21 24.21 24.21 ? H1c9 H1c8 H1c11 2_5565 . . 175.19 175.19 175.19 ? C7 H1c9 C9 . . . 36.4 36.4 36.4 ? C7 H1c9 C10 . . . 72.67 72.67 72.67 ? C7 H1c9 H1c8 . . 2_5565 82.56 82.56 82.56 ? C7 H1c9 H1c10 . . . 96.84 96.84 96.84 ? C9 H1c9 C10 . . . 36.27 36.27 36.27 ? C9 H1c9 H1c8 . . 2_5565 118.83 118.83 118.83 ? C9 H1c9 H1c10 . . . 60.43 60.43 60.43 ? C10 H1c9 H1c8 . . 2_5565 154.78 154.78 154.78 ? C10 H1c9 H1c10 . . . 24.17 24.17 24.17 ? H1c8 H1c9 H1c10 2_5565 . . 175.38 175.38 175.38 ? C9 H1c10 C10 . . . 36.35 36.35 36.35 ? C9 H1c10 C12 . . . 72.62 72.62 72.62 ? C9 H1c10 H1c9 . . . 24.16 24.16 24.16 ? C9 H1c10 H1c12 . . . 96.66 96.66 96.66 ? C10 H1c10 C12 . . . 36.27 36.27 36.27 ? C10 H1c10 H1c9 . . . 60.51 60.51 60.51 ? C10 H1c10 H1c12 . . . 60.31 60.31 60.31 ? C12 H1c10 H1c9 . . . 96.78 96.78 96.78 ? C12 H1c10 H1c12 . . . 24.04 24.04 24.04 ? H1c9 H1c10 H1c12 . . . 120.82 120.82 120.82 ? C8 H1c11 C11 . . . 36.14 36.14 36.14 ? C8 H1c11 C12 . . . 72.28 72.28 72.28 ? C8 H1c11 H1c8 . . . 24.22 24.22 24.22 ? C8 H1c11 H1c12 . . . 96.23 96.23 96.23 ? C11 H1c11 C12 . . . 36.14 36.14 36.14 ? C11 H1c11 H1c8 . . . 60.36 60.36 60.36 ? C11 H1c11 H1c12 . . . 60.09 60.09 60.09 ? C12 H1c11 H1c8 . . . 96.5 96.5 96.5 ? C12 H1c11 H1c12 . . . 23.95 23.95 23.95 ? H1c8 H1c11 H1c12 . . . 120.45 120.45 120.45 ? C10 H1c12 C11 . . . 71.19 71.19 71.19 ? C10 H1c12 C12 . . . 35.57 35.57 35.57 ? C10 H1c12 H1c10 . . . 24.07 24.07 24.07 ? C10 H1c12 H1c11 . . . 95.16 95.16 95.16 ? C10 H1c12 H1c12 . . 2_5575 164.13 164.13 164.13 ? C11 H1c12 C12 . . . 35.61 35.61 35.61 ? C11 H1c12 H1c10 . . . 95.26 95.26 95.26 ? C11 H1c12 H1c11 . . . 23.98 23.98 23.98 ? C11 H1c12 H1c12 . . 2_5575 93.08 93.08 93.08 ? C12 H1c12 H1c10 . . . 59.65 59.65 59.65 ? C12 H1c12 H1c11 . . . 59.59 59.59 59.59 ? C12 H1c12 H1c12 . . 2_5575 128.66 128.66 128.66 ? H1c10 H1c12 H1c11 . . . 119.24 119.24 119.24 ? H1c10 H1c12 H1c12 . . 2_5575 171.38 171.38 171.38 ? H1c11 H1c12 H1c12 . . 2_5575 69.12 69.12 69.12 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_ssg_symmetry_1 _geom_torsion_site_ssg_symmetry_2 _geom_torsion_site_ssg_symmetry_3 _geom_torsion_site_ssg_symmetry_4 _geom_torsion_av _geom_torsion_min _geom_torsion_max _geom_torsion_publ_flag C2 C1 N1 O1 2_5555 2_5555 2_5555 2_5555 -8.6(3) -11.4(3) -3.5(3) ? loop_ _twin_refln_datum_id _twin_refln_individual_id _twin_refln_index_h _twin_refln_index_k _twin_refln_index_l _twin_refln_index_m_1 _twin_refln_F_squared_calc _twin_refln_F_squared_meas _twin_refln_F_squared_sigma _twin_refln_include_status ? ? ? ? ? ? ? ? ? ? ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_20K_C1 _database_code_depnum_ccdc_archive 'CCDC 2108344' _audit_update_record ; 2021-09-07 deposited with the CCDC. 2021-12-02 downloaded from the CCDC. ; # start Validation Reply Form #_vrf_GEOM003_20K_C1 #; #PROBLEM: _geom_bond_distance is missing #RESPONSE: Modulated structure. For modulated structures '_geom_bond_distance' is not as relevant as '_geom_bond_distance_av', '_geom_bond_distance_min', and '_geom_bond_distance_max' that are actually present in the CIF. #; # Added during the CSD deposition process: Tuesday 07 September 2021 10:59 PM # end Validation Reply Form #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; 4,4'-dinitrobiphenyl:biphenyl ; _chemical_formula_sum 'C10 H7 N1 O2' _chemical_formula_weight 173.2 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration ? #======================================================================= # 6. CRYSTAL DATA _space_group_crystal_system triclinic _space_group_ssg_name C1(\a\b\g)0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 x1+1/2,x2+1/2,x3,x4 _cell_length_a 19.7858(8) _cell_length_b 9.3970(5) _cell_length_c 3.5684(2) _cell_angle_alpha 89.986(4) _cell_angle_beta 98.729(4) _cell_angle_gamma 89.982(4) _cell_volume 655.78(6) loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 ? ? ? ? ? ? ? ? ? ? ? _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.000000 0.333333 _cell_subsystems_number 2 loop_ _cell_subsystem_code _cell_subsystem_description _cell_subsystem_matrix_W_1_1 _cell_subsystem_matrix_W_1_2 _cell_subsystem_matrix_W_1_3 _cell_subsystem_matrix_W_1_4 _cell_subsystem_matrix_W_2_1 _cell_subsystem_matrix_W_2_2 _cell_subsystem_matrix_W_2_3 _cell_subsystem_matrix_W_2_4 _cell_subsystem_matrix_W_3_1 _cell_subsystem_matrix_W_3_2 _cell_subsystem_matrix_W_3_3 _cell_subsystem_matrix_W_3_4 _cell_subsystem_matrix_W_4_1 _cell_subsystem_matrix_W_4_2 _cell_subsystem_matrix_W_4_3 _cell_subsystem_matrix_W_4_4 1 '1-st subsystem' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 '2-nd subsystem' 1 0 0 0 0 1 0 0 0 0 0 1 0 0 1 0 _jana_cell_commen_supercell_matrix_1_1 1 _jana_cell_commen_supercell_matrix_1_2 0 _jana_cell_commen_supercell_matrix_1_3 0 _jana_cell_commen_supercell_matrix_2_1 0 _jana_cell_commen_supercell_matrix_2_2 1 _jana_cell_commen_supercell_matrix_2_3 0 _jana_cell_commen_supercell_matrix_3_1 0 _jana_cell_commen_supercell_matrix_3_2 0 _jana_cell_commen_supercell_matrix_3_3 3 _jana_cell_commen_t_section_1 0 _cell_formula_units_Z 2 _cell_measurement_reflns_used 3611 _cell_measurement_theta_min 3.38 _cell_measurement_theta_max 23.94 _cell_measurement_temperature 20 _cell_special_details ? _exptl_crystal_type_of_structure comp _exptl_crystal_density_diffrn 0.877 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 307 _exptl_absorpt_coefficient_mu 0.032 _exptl_crystal_description prism _exptl_crystal_size_max 0.02 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.01 _exptl_crystal_size_rad ? _exptl_crystal_colour 'pale yellow' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.74a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.949 _exptl_absorpt_correction_T_max 1 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist ? ? ? ? #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 20 _diffrn_source x-ray _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type synchrotron #_diffrn_radiation_source ? _diffrn_radiation_wavelength 0.5 _diffrn_radiation_monochromator synchrotron _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'esperanto-CrysAlisPro-abstract goniometer imported esperanto images' _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 5.8140 _diffrn_measurement_method '\f scans' _diffrn_measurement_specimen_support ? _diffrn_reflns_number 16663 _diffrn_reflns_theta_min 1.84 _diffrn_reflns_theta_max 24.27 _diffrn_reflns_theta_full 20.23 _diffrn_measured_fraction_theta_max 0.72 _diffrn_measured_fraction_theta_full 0.95 _diffrn_reflns_av_R_equivalents 0.0547 _diffrn_reflns_av_unetI/netI 0.0327 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray #======================================================================= # 8. REFINEMENT DATA _refine_special_details ? _reflns_number_total 8018 _reflns_number_gt 7100 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0479 _refine_ls_wR_factor_gt 0.0622 _refine_ls_R_factor_all 0.0537 _refine_ls_wR_factor_ref 0.0625 _refine_ls_goodness_of_fit_ref 3.73 _refine_ls_goodness_of_fit_gt 3.96 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 8018 _refine_ls_number_parameters 483 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_hydrogen_treatment constr _refine_ls_shift/su_max 0.0036 _refine_ls_shift/su_mean 0.0004 _refine_diff_density_max 0.45 _refine_diff_density_min -0.34 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_extinction_expression ? _refine_ls_abs_structure_details ; 3694 of Friedel pairs used in the refinement ; _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.0009 0.0008 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' N 0.0022 0.0015 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0043 0.0028 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)' _computing_cell_refinement 'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)' _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material ? #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_subsystem_code O1_1 O 0.78371(13) 0.4024(2) 0.9163(7) Uani 0.0248(3) 2 1 d . . . 1 O1_2 O -0.78345(12) 0.4023(2) -0.9169(7) Uani 0.0253(3) 2 1 d . . . 1 O2_1 O 0.78448(13) 0.6084(2) 0.6449(8) Uani 0.0259(3) 2 1 d . . . 1 O2_2 O -0.78419(13) 0.6084(2) -0.6469(8) Uani 0.0265(3) 2 1 d . . . 1 N1_1 N 0.75437(13) 0.5047(3) 0.7517(8) Uani 0.0198(3) 2 1 d . . . 1 N1_2 N -0.75398(13) 0.5052(3) -0.7505(8) Uani 0.0200(3) 2 1 d . . . 1 C1_1 C 0.67948(14) 0.5036(3) 0.6773(8) Uani 0.0190(4) 2 1 d . . . 1 C1_2 C -0.67903(14) 0.5039(3) -0.6764(8) Uani 0.0192(4) 2 1 d . . . 1 C2_1 C 0.64531(13) 0.3801(3) 0.7467(8) Uani 0.0200(4) 2 1 d . . . 1 C2_2 C -0.64492(13) 0.3797(3) -0.7476(8) Uani 0.0196(4) 2 1 d . . . 1 C3_1 C 0.57424(14) 0.3808(3) 0.6743(8) Uani 0.0190(4) 2 1 d . . . 1 C3_2 C -0.57382(13) 0.3805(3) -0.6750(8) Uani 0.0191(4) 2 1 d . . . 1 C4_1 C 0.53807(14) 0.5025(3) 0.5371(8) Uani 0.0187(4) 2 1 d . . . 1 C4_2 C -0.53785(14) 0.5022(3) -0.5374(8) Uani 0.0185(4) 2 1 d . . . 1 C5_1 C 0.64552(14) 0.6270(3) 0.5374(8) Uani 0.0201(4) 2 1 d . . . 1 C5_2 C -0.64530(14) 0.6270(3) -0.5386(8) Uani 0.0202(4) 2 1 d . . . 1 C6_1 C 0.57477(14) 0.6254(3) 0.4707(8) Uani 0.0194(4) 2 1 d . . . 1 C6_2 C -0.57433(14) 0.6256(3) -0.4722(8) Uani 0.0191(4) 2 1 d . . . 1 H1c2_1 H 0.669967 0.296388 0.842052 Uiso 0.024 2 1 d . . . 1 H1c2_2 H -0.669613 0.296207 -0.843743 Uiso 0.0235 2 1 d . . . 1 H1c3_1 H 0.549592 0.296105 0.719347 Uiso 0.0228 2 1 d . . . 1 H1c3_2 H -0.549078 0.295939 -0.720148 Uiso 0.0229 2 1 d . . . 1 H1c5_1 H 0.670505 0.710857 0.488726 Uiso 0.0241 2 1 d . . . 1 H1c5_2 H -0.670362 0.710779 -0.490468 Uiso 0.0243 2 1 d . . . 1 H1c6_1 H 0.550391 0.709623 0.377452 Uiso 0.0233 2 1 d . . . 1 H1c6_2 H -0.549913 0.709929 -0.380576 Uiso 0.0229 2 1 d . . . 1 C7_1 C 0.006774 0.502418 0.570839 Uani 0.0191(6) 2 1 d . . . 2 C7_2 C -0.00660(13) 0.5020(3) -0.5711(3) Uani 0.0193(6) 2 1 d . . . 2 C8_1 C -0.04661(16) 0.4950(3) 0.6421(3) Uani 0.0214(7) 2 1 d . . . 2 C8_2 C 0.04674(16) 0.4952(3) -0.6431(3) Uani 0.0215(7) 2 1 d . . . 2 C9_1 C 0.07400(16) 0.5083(3) 0.6367(3) Uani 0.0226(7) 2 1 d . . . 2 C9_2 C -0.07372(16) 0.5083(3) -0.6374(3) Uani 0.0217(7) 2 1 d . . . 2 C10_1 C 0.08620(16) 0.5084(3) 0.7676(3) Uani 0.0243(7) 2 1 d . . . 2 C10_2 C -0.08564(16) 0.5086(3) -0.7681(3) Uani 0.0236(7) 2 1 d . . . 2 C11_1 C -0.03404(17) 0.4948(3) 0.7733(3) Uani 0.0219(7) 2 1 d . . . 2 C11_2 C 0.03434(17) 0.4944(3) -0.7737(3) Uani 0.0222(7) 2 1 d . . . 2 C12_1 C 0.03249(16) 0.5010(3) 0.8372(3) Uani 0.0223(7) 2 1 d . . . 2 C12_2 C -0.03235(16) 0.5014(3) -0.8376(3) Uani 0.0227(7) 2 1 d . . . 2 H1c8_1 H -0.09291 0.490029 0.599681 Uiso 0.0257 2 1 d . . . 2 H1c8_2 H 0.093082 0.490901 -0.600714 Uiso 0.0258 2 1 d . . . 2 H1c9_1 H 0.111834 0.512269 0.590326 Uiso 0.0271 2 1 d . . . 2 H1c9_2 H -0.111665 0.512346 -0.591233 Uiso 0.0261 2 1 d . . . 2 H1c10_1 H 0.132352 0.513602 0.810714 Uiso 0.0292 2 1 d . . . 2 H1c10_2 H -0.131779 0.51398 -0.811241 Uiso 0.0283 2 1 d . . . 2 H1c11_1 H -0.071637 0.490307 0.820317 Uiso 0.0263 2 1 d . . . 2 H1c11_2 H 0.07192 0.488972 -0.820665 Uiso 0.0267 2 1 d . . . 2 H1c12_1 H 0.041192 0.500296 0.927876 Uiso 0.0268 2 1 d . . . 2 H1c12_2 H -0.041136 0.501218 -0.928249 Uiso 0.0272 2 1 d . . . 2 loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1_1 O 0.0162(5) 0.0248(5) 0.0320(6) 0.0105(4) -0.0001(4) 0.0022(4) O1_2 O 0.0160(5) 0.0268(5) 0.0315(6) 0.0031(4) -0.0011(4) 0.0000(4) O2_1 O 0.0150(5) 0.0246(5) 0.0384(6) 0.0040(4) 0.0053(4) 0.0021(4) O2_2 O 0.0165(5) 0.0246(5) 0.0386(6) 0.0085(4) 0.0051(4) -0.0005(4) N1_1 N 0.0147(5) 0.0209(6) 0.0240(6) 0.0077(4) 0.0031(4) -0.0008(5) N1_2 N 0.0163(5) 0.0208(6) 0.0224(6) 0.0060(4) 0.0011(4) 0.0029(5) C1_1 C 0.0118(6) 0.0235(7) 0.0213(7) 0.0079(5) 0.0014(5) -0.0019(5) C1_2 C 0.0129(6) 0.0227(7) 0.0216(7) 0.0069(5) 0.0012(5) 0.0035(5) C2_1 C 0.0185(7) 0.0181(6) 0.0228(7) 0.0102(5) 0.0010(5) 0.0013(5) C2_2 C 0.0181(7) 0.0187(6) 0.0215(7) 0.0053(5) 0.0013(5) 0.0014(5) C3_1 C 0.0163(6) 0.0169(6) 0.0234(7) 0.0066(5) 0.0014(5) 0.0009(5) C3_2 C 0.0160(6) 0.0178(6) 0.0231(7) 0.0085(5) 0.0020(5) 0.0001(5) C4_1 C 0.0162(6) 0.0193(6) 0.0203(7) 0.0078(5) 0.0022(5) -0.0015(5) C4_2 C 0.0155(6) 0.0197(6) 0.0199(7) 0.0083(5) 0.0014(5) 0.0034(5) C5_1 C 0.0184(7) 0.0205(6) 0.0212(7) 0.0047(5) 0.0027(5) -0.0008(5) C5_2 C 0.0172(6) 0.0196(6) 0.0239(7) 0.0090(5) 0.0033(5) 0.0029(5) C6_1 C 0.0182(6) 0.0176(6) 0.0218(7) 0.0078(5) 0.0010(5) 0.0018(5) C6_2 C 0.0176(6) 0.0173(6) 0.0219(7) 0.0061(5) 0.0020(5) 0.0026(5) C7_1 C 0.0141(11) 0.0140(9) 0.0286(12) 0.0072(8) 0.0016(8) 0.0018(8) C7_2 C 0.0148(11) 0.0132(9) 0.0292(12) 0.0070(8) 0.0015(9) -0.0002(8) C8_1 C 0.0116(11) 0.0195(10) 0.0319(13) 0.0071(8) -0.0003(9) -0.0007(9) C8_2 C 0.0118(11) 0.0198(10) 0.0322(13) 0.0075(8) 0.0010(9) 0.0015(9) C9_1 C 0.0141(11) 0.0223(11) 0.0316(13) 0.0077(9) 0.0042(9) 0.0029(9) C9_2 C 0.0132(11) 0.0200(10) 0.0322(13) 0.0064(8) 0.0040(9) -0.0007(9) C10_1 C 0.0144(11) 0.0246(11) 0.0330(13) 0.0067(9) 0.0003(9) 0.0009(9) C10_2 C 0.0140(11) 0.0231(11) 0.0329(13) 0.0067(9) 0.0012(9) -0.0016(9) C11_1 C 0.0150(11) 0.0202(10) 0.0315(13) 0.0077(9) 0.0072(9) 0.0015(9) C11_2 C 0.0150(11) 0.0204(10) 0.0326(13) 0.0062(8) 0.0077(9) -0.0008(9) C12_1 C 0.0206(12) 0.0180(10) 0.0282(13) 0.0090(9) 0.0033(9) 0.0033(9) C12_2 C 0.0220(12) 0.0176(10) 0.0278(13) 0.0077(9) 0.0016(10) -0.0012(9) loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id O1_1x1 O1_1 x 1 O1_1y1 O1_1 y 1 O1_1z1 O1_1 z 1 O1_2x1 O1_2 x 1 O1_2y1 O1_2 y 1 O1_2z1 O1_2 z 1 O2_1x1 O2_1 x 1 O2_1y1 O2_1 y 1 O2_1z1 O2_1 z 1 O2_2x1 O2_2 x 1 O2_2y1 O2_2 y 1 O2_2z1 O2_2 z 1 N1_1x1 N1_1 x 1 N1_1y1 N1_1 y 1 N1_1z1 N1_1 z 1 N1_2x1 N1_2 x 1 N1_2y1 N1_2 y 1 N1_2z1 N1_2 z 1 C1_1x1 C1_1 x 1 C1_1y1 C1_1 y 1 C1_1z1 C1_1 z 1 C1_2x1 C1_2 x 1 C1_2y1 C1_2 y 1 C1_2z1 C1_2 z 1 C2_1x1 C2_1 x 1 C2_1y1 C2_1 y 1 C2_1z1 C2_1 z 1 C2_2x1 C2_2 x 1 C2_2y1 C2_2 y 1 C2_2z1 C2_2 z 1 C3_1x1 C3_1 x 1 C3_1y1 C3_1 y 1 C3_1z1 C3_1 z 1 C3_2x1 C3_2 x 1 C3_2y1 C3_2 y 1 C3_2z1 C3_2 z 1 C4_1x1 C4_1 x 1 C4_1y1 C4_1 y 1 C4_1z1 C4_1 z 1 C4_2x1 C4_2 x 1 C4_2y1 C4_2 y 1 C4_2z1 C4_2 z 1 C5_1x1 C5_1 x 1 C5_1y1 C5_1 y 1 C5_1z1 C5_1 z 1 C5_2x1 C5_2 x 1 C5_2y1 C5_2 y 1 C5_2z1 C5_2 z 1 C6_1x1 C6_1 x 1 C6_1y1 C6_1 y 1 C6_1z1 C6_1 z 1 C6_2x1 C6_2 x 1 C6_2y1 C6_2 y 1 C6_2z1 C6_2 z 1 H1c2_1x1 H1c2_1 x 1 H1c2_1y1 H1c2_1 y 1 H1c2_1z1 H1c2_1 z 1 H1c2_2x1 H1c2_2 x 1 H1c2_2y1 H1c2_2 y 1 H1c2_2z1 H1c2_2 z 1 H1c3_1x1 H1c3_1 x 1 H1c3_1y1 H1c3_1 y 1 H1c3_1z1 H1c3_1 z 1 H1c3_2x1 H1c3_2 x 1 H1c3_2y1 H1c3_2 y 1 H1c3_2z1 H1c3_2 z 1 H1c5_1x1 H1c5_1 x 1 H1c5_1y1 H1c5_1 y 1 H1c5_1z1 H1c5_1 z 1 H1c5_2x1 H1c5_2 x 1 H1c5_2y1 H1c5_2 y 1 H1c5_2z1 H1c5_2 z 1 H1c6_1x1 H1c6_1 x 1 H1c6_1y1 H1c6_1 y 1 H1c6_1z1 H1c6_1 z 1 H1c6_2x1 H1c6_2 x 1 H1c6_2y1 H1c6_2 y 1 H1c6_2z1 H1c6_2 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin O1_1x1 0.02961(6) -0.0244 O1_1y1 -0.00432(13) -0.00322(13) O1_1z1 -0.0208(4) -0.0076(4) O1_2x1 -0.02969(6) -0.02451(6) O1_2y1 -0.00461(13) 0.00351(13) O1_2z1 0.0201(4) -0.0079(4) O2_1x1 0.01113(6) -0.03586(6) O2_1y1 0.00168(13) -0.00315(14) O2_1z1 0.0188(4) -0.0132(4) O2_2x1 -0.01122(6) -0.03580(6) O2_2y1 0.00176(13) 0.00341(13) O2_2z1 -0.0173(4) -0.0123(4) N1_1x1 0.01899(8) -0.03283(8) N1_1y1 -0.00127(15) -0.00230(16) N1_1z1 0.0018(4) -0.0073(5) N1_2x1 -0.01885(8) -0.03275(8) N1_2y1 -0.00181(15) 0.00246(16) N1_2z1 -0.0020(4) -0.0075(5) C1_1x1 0.01375(10) -0.03511(9) C1_1y1 -0.00152(19) -0.00242(19) C1_1z1 0.0063(5) -0.0175(5) C1_2x1 -0.01365(10) -0.03534(9) C1_2y1 -0.00163(19) 0.00253(19) C1_2z1 -0.0069(5) -0.0176(5) C2_1x1 0.01904(9) -0.03323(9) C2_1y1 -0.00050(17) -0.00394(18) C2_1z1 0.0148(5) -0.0284(5) C2_2x1 -0.01901(9) -0.03331(9) C2_2y1 -0.00063(17) 0.00347(18) C2_2z1 -0.0157(5) -0.0288(5) C3_1x1 0.01384(8) -0.03577(9) C3_1y1 -0.00137(17) -0.00348(18) C3_1z1 0.0156(5) -0.0407(5) C3_2x1 -0.01382(8) -0.03567(9) C3_2y1 -0.00146(17) 0.00300(18) C3_2z1 -0.0151(5) -0.0410(5) C4_1x1 0.00293(9) -0.03763(10) C4_1y1 -0.00250(17) -0.00082(19) C4_1z1 0.0028(5) -0.0368(5) C4_2x1 -0.00285(9) -0.03763(10) C4_2y1 -0.00268(17) 0.00062(19) C4_2z1 -0.0034(5) -0.0359(5) C5_1x1 0.00271(9) -0.03711(9) C5_1y1 -0.00231(17) -0.00065(19) C5_1z1 0.0031(5) -0.0141(5) C5_2x1 -0.00284(9) -0.03704(9) C5_2y1 -0.00211(17) 0.00061(19) C5_2z1 -0.0039(5) -0.0139(5) C6_1x1 -0.00226(8) -0.03703(9) C6_1y1 -0.00244(17) 0.00028(18) C6_1z1 0.0012(5) -0.0216(5) C6_2x1 0.00214(8) -0.03698(9) C6_2y1 -0.00274(17) -0.00040(18) C6_2z1 -0.0010(5) -0.0209(5) H1c2_1x1 0.0256 -0.0291 H1c2_1y1 0.0007 -0.0045 H1c2_1z1 0.0205 -0.0269 H1c2_2x1 -0.0256 -0.0291 H1c2_2y1 0.0006 0.0041 H1c2_2z1 -0.0224 -0.0267 H1c3_1x1 0.0174 -0.0347 H1c3_1y1 -0.0006 -0.0044 H1c3_1z1 0.0259 -0.0505 H1c3_2x1 -0.0174 -0.0345 H1c3_2y1 -0.0009 0.0041 H1c3_2z1 -0.0242 -0.0516 H1c5_1x1 -0.0012 -0.0368 H1c5_1y1 -0.002 0 H1c5_1z1 0.0031 -0.0066 H1c5_2x1 0.001 -0.0367 H1c5_2y1 -0.0017 0.0001 H1c5_2z1 -0.005 -0.0065 H1c6_1x1 -0.0093 -0.0355 H1c6_1y1 -0.0019 0.0018 H1c6_1z1 0 -0.0166 H1c6_2x1 0.0091 -0.0355 H1c6_2y1 -0.0023 -0.0021 H1c6_2z1 0.0014 -0.0154 loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id O1_1U111 O1_1 U11 1 O1_1U221 O1_1 U22 1 O1_1U331 O1_1 U33 1 O1_1U121 O1_1 U12 1 O1_1U131 O1_1 U13 1 O1_1U231 O1_1 U23 1 O1_2U111 O1_2 U11 1 O1_2U221 O1_2 U22 1 O1_2U331 O1_2 U33 1 O1_2U121 O1_2 U12 1 O1_2U131 O1_2 U13 1 O1_2U231 O1_2 U23 1 O2_1U111 O2_1 U11 1 O2_1U221 O2_1 U22 1 O2_1U331 O2_1 U33 1 O2_1U121 O2_1 U12 1 O2_1U131 O2_1 U13 1 O2_1U231 O2_1 U23 1 O2_2U111 O2_2 U11 1 O2_2U221 O2_2 U22 1 O2_2U331 O2_2 U33 1 O2_2U121 O2_2 U12 1 O2_2U131 O2_2 U13 1 O2_2U231 O2_2 U23 1 N1_1U111 N1_1 U11 1 N1_1U221 N1_1 U22 1 N1_1U331 N1_1 U33 1 N1_1U121 N1_1 U12 1 N1_1U131 N1_1 U13 1 N1_1U231 N1_1 U23 1 N1_2U111 N1_2 U11 1 N1_2U221 N1_2 U22 1 N1_2U331 N1_2 U33 1 N1_2U121 N1_2 U12 1 N1_2U131 N1_2 U13 1 N1_2U231 N1_2 U23 1 C1_1U111 C1_1 U11 1 C1_1U221 C1_1 U22 1 C1_1U331 C1_1 U33 1 C1_1U121 C1_1 U12 1 C1_1U131 C1_1 U13 1 C1_1U231 C1_1 U23 1 C1_2U111 C1_2 U11 1 C1_2U221 C1_2 U22 1 C1_2U331 C1_2 U33 1 C1_2U121 C1_2 U12 1 C1_2U131 C1_2 U13 1 C2_2U231 C1_2 U23 1 C2_1U111 C2_1 U11 1 C2_1U221 C2_1 U22 1 C2_1U331 C2_1 U33 1 C2_1U121 C2_1 U12 1 C2_1U131 C2_1 U13 1 C2_1U231 C2_1 U23 1 C2_2U111 C2_2 U11 1 C2_2U221 C2_2 U22 1 C2_2U331 C2_2 U33 1 C2_2U121 C2_2 U12 1 C2_2U131 C2_2 U13 1 C2_2U231 C2_2 U23 1 C3_1U111 C3_1 U11 1 C3_1U221 C3_1 U22 1 C3_1U331 C3_1 U33 1 C3_1U121 C3_1 U12 1 C3_1U131 C3_1 U13 1 C3_1U231 C3_1 U23 1 C3_2U111 C3_2 U11 1 C3_2U221 C3_2 U22 1 C3_2U331 C3_2 U33 1 C3_2U121 C3_2 U12 1 C3_2U131 C3_2 U13 1 C3_2U231 C3_2 U23 1 C4_1U111 C4_1 U11 1 C4_1U221 C4_1 U22 1 C4_1U331 C4_1 U33 1 C4_1U121 C4_1 U12 1 C4_1U131 C4_1 U13 1 C4_1U231 C4_1 U23 1 C4_2U111 C4_2 U11 1 C4_2U221 C4_2 U22 1 C4_2U331 C4_2 U33 1 C4_2U121 C4_2 U12 1 C4_2U131 C4_2 U13 1 C4_2U231 C4_2 U23 1 C5_1U111 C5_1 U11 1 C5_1U221 C5_1 U22 1 C5_1U331 C5_1 U33 1 C5_1U121 C5_1 U12 1 C5_1U131 C5_1 U13 1 C5_1U231 C5_1 U23 1 C5_2U111 C5_2 U11 1 C5_2U221 C5_2 U22 1 C5_2U331 C5_2 U33 1 C5_2U121 C5_2 U12 1 C5_2U131 C5_2 U13 1 C5_2U231 C5_2 U23 1 C6_1U111 C6_1 U11 1 C6_1U221 C6_1 U22 1 C6_1U331 C6_1 U33 1 C6_1U121 C6_1 U12 1 C6_1U131 C6_1 U13 1 C6_1U231 C6_1 U23 1 C6_2U111 C6_2 U11 1 C6_2U221 C6_2 U22 1 C6_2U331 C6_2 U33 1 C6_2U121 C6_2 U12 1 C6_2U131 C6_2 U13 1 C6_2U231 C6_2 U23 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin O1_1U111 0 0.0021(6) O1_1U221 0 0.0010(6) O1_1U331 0 0.0020(7) O1_1U121 0 -0.0003(5) O1_1U131 0 0.0004(5) O1_1U231 0 -0.0014(5) O1_2U111 0 -0.0020(6) O1_2U221 0 0.0001(7) O1_2U331 0 -0.0014(7) O1_2U121 0 0.0004(5) O1_2U131 0 -0.0009(5) O1_2U231 0 -0.0003(5) O2_1U111 0 -0.0003(6) O2_1U221 0 0.0031(7) O2_1U331 0 0.0048(8) O2_1U121 0 -0.0003(5) O2_1U131 0 -0.0006(6) O2_1U231 0 0.0015(6) O2_2U111 0 0.0003(6) O2_2U221 0 -0.0026(7) O2_2U331 0 -0.0050(8) O2_2U121 0 0.0001(5) O2_2U131 0 0.0001(6) O2_2U231 0 0.0025(6) N1_1U111 0 0.0023(8) N1_1U221 0 0.0004(7) N1_1U331 0 0.0019(8) N1_1U121 0 0.0002(6) N1_1U131 0 0.0013(6) N1_1U231 0 0.0005(6) N1_2U111 0 -0.0021(8) N1_2U221 0 -0.0023(7) N1_2U331 0 -0.0008(8) N1_2U121 0 0.0002(6) N1_2U131 0 -0.0003(6) N1_2U231 0 -0.0008(6) C1_1U111 0 0.0035(9) C1_1U221 0 0.0014(9) C1_1U331 0 -0.0003(9) C1_1U121 0 -0.0004(7) C1_1U131 0 0.0018(7) C1_1U231 0 0.0013(7) C1_2U111 0 -0.0008(9) C1_2U221 0 -0.0016(9) C1_2U331 0 0.0005(9) C1_2U121 0 -0.0007(7) C1_2U131 0 -0.0018(7) C2_2U231 0 0.0008(7) C2_1U111 0 0.0023(9) C2_1U221 0 -0.0008(8) C2_1U331 0 0.0005(9) C2_1U121 0 0.0003(7) C2_1U131 0 0.0009(7) C2_1U231 0 0.0005(6) C2_2U111 0 -0.0027(9) C2_2U221 0 0.0006(8) C2_2U331 0 -0.0015(9) C2_2U121 0 0.0006(7) C2_2U131 0 -0.0018(7) C2_2U231 0 0.0004(7) C3_1U111 0 0.0021(9) C3_1U221 0 0.0013(8) C3_1U331 0 0.0002(9) C3_1U121 0 0.0006(7) C3_1U131 0 0.0007(7) C3_1U231 0 0.0002(7) C3_2U111 0 -0.0026(9) C3_2U221 0 -0.0004(8) C3_2U331 0 0.0023(9) C3_2U121 0 -0.0001(7) C3_2U131 0 -0.0011(7) C3_2U231 0 0.0006(7) C4_1U111 0 0.0002(9) C4_1U221 0 -0.0005(8) C4_1U331 0 0.0005(9) C4_1U121 0 -0.0008(7) C4_1U131 0 0.0013(7) C4_1U231 0 0.0008(6) C4_2U111 0 -0.0003(8) C4_2U221 0 -0.0001(8) C4_2U331 0 0.0009(9) C4_2U121 0 0.0001(7) C4_2U131 0 0.0007(7) C4_2U231 0 0.0010(6) C5_1U111 0 0.0005(9) C5_1U221 0 0.0004(8) C5_1U331 0 0.0006(9) C5_1U121 0 0.0000(7) C5_1U131 0 -0.0022(7) C5_1U231 0 0.0010(7) C5_2U111 0 -0.0005(9) C5_2U221 0 0.0007(8) C5_2U331 0 -0.0007(9) C5_2U121 0 0.0006(7) C5_2U131 0 0.0008(7) C5_2U231 0 0.0003(7) C6_1U111 0 0.0003(9) C6_1U221 0 0.0011(8) C6_1U331 0 0.0002(9) C6_1U121 0 -0.0009(7) C6_1U131 0 -0.0003(7) C6_1U231 0 0.0002(6) C6_2U111 0 -0.0010(9) C6_2U221 0 -0.0006(8) C6_2U331 0 0.0013(9) C6_2U121 0 0.0000(7) C6_2U131 0 0.0009(7) C6_2U231 0 0.0010(6) #======================================================================= # 10. MOLECULAR GEOMETRY #bincstrdb: Molecular geometry commented. Atom names mismatch. #loop_ #_geom_bond_atom_site_label_1 #_geom_bond_atom_site_label_2 #_geom_bond_site_ssg_symmetry_1 #_geom_bond_site_ssg_symmetry_2 #_geom_bond_distance_av #_geom_bond_distance_min #_geom_bond_distance_max #_geom_bond_publ_flag #O1 O2 . . 2.163(4) 2.157(4) 2.167(4) ? #O1 N1 . . 1.228(4) 1.227(4) 1.232(4) ? #O1 C1 . . 2.320(3) 2.319(3) 2.322(3) ? #O1 H1c2 . . 2.4(18) 2.4(19) 2.4(19) ? #O2 N1 . . 1.229(4) 1.227(4) 1.229(4) ? #O2 C1 . . 2.319(3) 2.316(3) 2.323(3) ? #O2 H1c2 . 4_6575 2.8(10) 2.5(11) 2.9(11) ? #O2 H1c5 . . 2.4(18) 2.4(18) 2.4(18) ? #N1 C1 . . 1.469(3) 1.467(3) 1.471(3) ? #N1 C2 . . 2.453(4) 2.448(4) 2.457(4) ? #N1 C5 . . 2.450(3) 2.447(4) 2.454(4) ? #C1 C2 . . 1.384(5) 1.380(5) 1.386(5) ? #C1 C3 . . 2.379(4) 2.377(4) 2.380(4) ? #C1 C5 . . 1.383(5) 1.381(5) 1.385(5) ? #C1 C6 . . 2.376(4) 2.374(4) 2.377(4) ? #C1 H1c2 . . 2.0(9) 2.0(9) 2.1(9) ? #C1 H1c5 . . 2.0(9) 2.0(9) 2.1(9) ? #C2 C3 . . 1.390(3) 1.387(3) 1.394(3) ? #C2 C4 . . 2.424(4) 2.420(4) 2.426(4) ? #C2 C5 . . 2.431(5) 2.425(5) 2.436(5) ? #C2 H1c2 . . 1.0(12) 1.0(12) 1.0(12) ? #C2 H1c3 . . 2.0(19) 2.0(19) 2.0(19) ? #C3 C4 . . 1.396(5) 1.394(5) 1.398(5) ? #C3 C6 . . 2.410(5) 2.408(5) 2.412(5) ? #C3 H1c2 . . 2.1(18) 2.1(18) 2.1(18) ? #C3 H1c3 . . 1.0(13) 1.0(13) 1.0(13) ? #C4 C4 . 2_6565 1.483(3) 1.482(3) 1.486(3) ? #C4 C5 . . 2.428(4) 2.427(4) 2.429(4) ? #C4 C6 . . 1.401(5) 1.401(5) 1.401(5) ? #C4 C6 . 2_6565 2.501(4) 2.497(4) 2.504(4) ? #C4 H1c3 . . 2.0(9) 2.0(9) 2.0(9) ? #C4 H1c6 . . 2.1(10) 2.1(10) 2.1(10) ? #C5 C6 . . 1.389(3) 1.386(3) 1.391(3) ? #C5 H1c5 . . 1.0(13) 1.0(13) 1.0(13) ? #C5 H1c6 . . 2.0(18) 2.0(18) 2.0(18) ? #C6 H1c5 . . 2.1(19) 2.1(19) 2.1(19) ? #C6 H1c6 . . 1.0(12) 1.0(12) 1.0(12) ? #H1c2 H1c3 . . 2(3) 2(3) 2(3) ? #H1c3 H1c3 . 2_6565 2(2) 2(2) 2(2) ? #H1c5 H1c6 . . 2(3) 2(3) 2(3) ? #H1c6 H1c6 . 2_6565 2(3) 2(3) 2(3) ? #C7 C7 . 2_5565 1.496(3) 1.496(3) 1.496(3) ? #C7 C8 . . 1.401(3) 1.401(3) 1.401(3) ? #C7 C9 . . 1.401(3) 1.401(3) 1.401(3) ? #C7 C10 . . 2.425(3) 2.425(3) 2.425(3) ? #C7 C11 . . 2.430(4) 2.430(4) 2.430(4) ? #C7 H1c8 . . 2.050(2) 2.050(2) 2.050(2) ? #C7 H1c9 . . 2.052(2) 2.052(2) 2.052(2) ? #C8 C9 . . 2.393(3) 2.393(3) 2.393(3) ? #C8 C11 . . 1.385(4) 1.385(4) 1.385(4) ? #C8 C12 . . 2.405(3) 2.405(3) 2.405(3) ? #C8 H1c8 . . 0.960(2) 0.960(2) 0.960(2) ? #C8 H1c11 . . 2.039(3) 2.039(3) 2.039(3) ? #C9 C10 . . 1.389(4) 1.389(4) 1.389(4) ? #C9 C12 . . 2.412(4) 2.412(4) 2.412(4) ? #C9 H1c9 . . 0.960(2) 0.960(2) 0.960(2) ? #C9 H1c10 . . 2.040(2) 2.040(2) 2.040(2) ? #C10 C11 . . 2.382(3) 2.382(3) 2.382(3) ? #C10 C12 . . 1.382(4) 1.382(4) 1.382(4) ? #C10 H1c9 . . 2.041(3) 2.041(3) 2.041(3) ? #C10 H1c10 . . 0.960(2) 0.960(2) 0.960(2) ? #C10 H1c12 . . 2.045(3) 2.045(3) 2.045(3) ? #C11 C12 . . 1.385(3) 1.385(3) 1.385(3) ? #C11 H1c8 . . 2.035(2) 2.035(2) 2.035(2) ? #C11 H1c11 . . 0.960(2) 0.960(2) 0.960(2) ? #C11 H1c12 . . 2.048(2) 2.048(2) 2.048(2) ? #C12 H1c10 . . 2.034(2) 2.034(2) 2.034(2) ? #C12 H1c11 . . 2.039(2) 2.039(2) 2.039(2) ? #C12 H1c12 . . 0.960(2) 0.960(2) 0.960(2) ? #H1c8 H1c9 . 2_5565 2.0235 2.0235 2.0235 ? #H1c8 H1c11 . . 2.3303 2.3303 2.3303 ? #H1c9 H1c10 . . 2.3348 2.3348 2.3348 ? #H1c10 H1c12 . . 2.3423 2.3423 2.3423 ? #H1c11 H1c12 . . 2.3497 2.3497 2.3497 ? #H1c12 H1c12 . 2_5575 2.4349 2.4349 2.4349 ? #loop_ #_geom_angle_atom_site_label_1 #_geom_angle_atom_site_label_2 #_geom_angle_atom_site_label_3 #_geom_angle_site_ssg_symmetry_1 #_geom_angle_site_ssg_symmetry_2 #_geom_angle_site_ssg_symmetry_3 #_geom_angle_av #_geom_angle_min #_geom_angle_max #_geom_angle_publ_flag #O2 O1 N1 . . . 28.34(14) 28.17(14) 28.60(14) ? #O2 O1 C1 . . . 62.19(12) 62.06(12) 62.34(12) ? #O2 O1 H1c2 . . . 112.51 112.07 113.26 ? #N1 O1 C1 . . . 33.85(14) 33.74(14) 33.91(14) ? #N1 O1 H1c2 . . . 84.42 84.26 84.68 ? #C1 O1 H1c2 . . . 50.95 50.87 51 ? #O1 O2 N1 . . . 28.34(13) 28.20(13) 28.54(13) ? #O1 O2 C1 . . . 62.24(12) 62.20(12) 62.31(12) ? #O1 O2 H1c2 . . 4_6575 108.47 103.39 113.86 ? #O1 O2 H1c5 . . . 112.68 112.33 113.2 ? #N1 O2 C1 . . . 33.91(14) 33.77(14) 34.02(14) ? #N1 O2 H1c2 . . 4_6575 115.85 106.74 122.83 ? #N1 O2 H1c5 . . . 84.61 84.53 84.7 ? #C1 O2 H1c2 . . 4_6575 116.79 93.23 130.14 ? #C1 O2 H1c5 . . . 51.06 50.96 51.19 ? #H1c2 O2 H1c5 4_6575 . . 94.45 70.44 106.98 ? #O1 N1 O2 . . . 123.3(2) 122.9(2) 123.6(2) ? #O1 N1 C1 . . . 118.4(3) 118.2(3) 118.6(3) ? #O1 N1 C2 . . . 89.0(2) 89.0(2) 89.1(2) ? #O1 N1 C5 . . . 147.5(2) 147.2(2) 148.2(2) ? #O2 N1 C1 . . . 118.3(3) 118.1(3) 118.5(3) ? #O2 N1 C2 . . . 147.40(19) 147.00(19) 148.2(2) ? #O2 N1 C5 . . . 88.8(2) 88.8(2) 88.9(2) ? #C1 N1 C2 . . . 29.70(18) 29.58(18) 29.81(18) ? #C1 N1 C5 . . . 29.76(18) 29.60(18) 29.92(18) ? #C2 N1 C5 . . . 59.46(12) 59.30(12) 59.58(12) ? #O1 C1 O2 . . . 55.57(11) 55.35(11) 55.74(11) ? #O1 C1 N1 . . . 27.76(16) 27.63(17) 27.90(16) ? #O1 C1 C2 . . . 91.1(2) 90.9(2) 91.4(2) ? #O1 C1 C3 . . . 122.04(19) 121.74(19) 122.25(19) ? #O1 C1 C5 . . . 145.6(2) 145.2(2) 146.3(2) ? #O1 C1 C6 . . . 174.64(19) 173.32(18) 177.0(2) ? #O1 C1 H1c2 . . . 67.5 67.09 67.83 ? #O1 C1 H1c5 . . . 122.1 121.78 122.62 ? #O2 C1 N1 . . . 27.81(16) 27.72(17) 27.88(16) ? #O2 C1 C2 . . . 145.8(2) 145.4(2) 146.1(2) ? #O2 C1 C3 . . . 175.04(19) 174.15(19) 176.7(2) ? #O2 C1 C5 . . . 90.9(2) 90.8(2) 91.0(2) ? #O2 C1 C6 . . . 121.92(19) 121.74(19) 122.09(19) ? #O2 C1 H1c2 . . . 122.3 122.03 122.51 ? #O2 C1 H1c5 . . . 67.29 67.22 67.35 ? #N1 C1 C2 . . . 118.6(3) 118.3(3) 118.9(3) ? #N1 C1 C3 . . . 149.6(3) 149.3(3) 149.9(3) ? #N1 C1 C5 . . . 118.4(3) 118.2(3) 118.7(3) ? #N1 C1 C6 . . . 149.5(3) 149.2(3) 149.8(3) ? #N1 C1 H1c2 . . . 94.88 94.67 95.23 ? #N1 C1 H1c5 . . . 94.74 94.54 95.04 ? #C2 C1 C3 . . . 31.03(14) 30.88(14) 31.25(14) ? #C2 C1 C5 . . . 123.0(2) 122.8(2) 123.3(2) ? #C2 C1 C6 . . . 91.94(17) 91.75(17) 92.22(16) ? #C2 C1 H1c2 . . . 23.68 23.58 23.78 ? #C2 C1 H1c5 . . . 146.69 146.5 147.02 ? #C3 C1 C5 . . . 92.00(17) 91.93(17) 92.10(17) ? #C3 C1 C6 . . . 60.91(12) 60.87(12) 60.97(12) ? #C3 C1 H1c2 . . . 54.71 54.64 54.83 ? #C3 C1 H1c5 . . . 115.66 115.59 115.78 ? #C5 C1 C6 . . . 31.09(15) 31.06(15) 31.12(14) ? #C5 C1 H1c2 . . . 146.71 146.6 146.93 ? #C5 C1 H1c5 . . . 23.67 23.63 23.69 ? #C6 C1 H1c2 . . . 115.62 115.53 115.8 ? #C6 C1 H1c5 . . . 54.75 54.7 54.81 ? #H1c2 C1 H1c5 . . . 170.37 170.23 170.6 ? #N1 C2 C1 . . . 31.74(14) 31.52(14) 31.86(14) ? #N1 C2 C3 . . . 149.8(3) 149.6(3) 150.3(3) ? #N1 C2 C4 . . . 120.23(18) 120.04(18) 120.61(18) ? #N1 C2 C5 . . . 60.22(12) 60.05(12) 60.46(12) ? #N1 C2 H1c2 . . . 89.21 88.95 89.4 ? #N1 C2 H1c3 . . . 173.98 173.68 174.43 ? #C1 C2 C3 . . . 118.1(3) 117.7(3) 118.4(3) ? #C1 C2 C4 . . . 88.5(2) 88.2(2) 88.8(2) ? #C1 C2 C5 . . . 28.48(14) 28.28(14) 28.62(14) ? #C1 C2 H1c2 . . . 120.95 120.79 121.15 ? #C1 C2 H1c3 . . . 142.24 141.82 142.59 ? #C3 C2 C4 . . . 29.61(18) 29.53(18) 29.65(18) ? #C3 C2 C5 . . . 89.6(2) 89.4(2) 89.8(2) ? #C3 C2 H1c2 . . . 120.95 120.79 121.15 ? #C3 C2 H1c3 . . . 24.15 24.11 24.17 ? #C4 C2 C5 . . . 60.01(13) 59.90(12) 60.15(13) ? #C4 C2 H1c2 . . . 150.55 150.44 150.67 ? #C4 C2 H1c3 . . . 53.75 53.64 53.82 ? #C5 C2 H1c2 . . . 149.43 149.41 149.45 ? #C5 C2 H1c3 . . . 113.76 113.53 113.97 ? #H1c2 C2 H1c3 . . . 96.81 96.62 97.04 ? #C1 C3 C2 . . . 30.87(18) 30.70(18) 31.05(18) ? #C1 C3 C4 . . . 90.1(2) 89.9(2) 90.2(2) ? #C1 C3 C6 . . . 59.48(13) 59.42(13) 59.57(13) ? #C1 C3 H1c2 . . . 54.48 54.41 54.54 ? #C1 C3 H1c3 . . . 150.41 150.26 150.56 ? #C2 C3 C4 . . . 120.9(3) 120.9(3) 121.0(3) ? #C2 C3 C6 . . . 90.4(2) 90.3(2) 90.5(2) ? #C2 C3 H1c2 . . . 23.61 23.49 23.7 ? #C2 C3 H1c3 . . . 119.54 119.52 119.56 ? #C4 C3 C6 . . . 30.57(14) 30.45(14) 30.64(15) ? #C4 C3 H1c2 . . . 144.53 144.46 144.59 ? #C4 C3 H1c3 . . . 119.54 119.52 119.55 ? #C6 C3 H1c2 . . . 113.96 113.91 114 ? #C6 C3 H1c3 . . . 150.11 149.97 150.17 ? #H1c2 C3 H1c3 . . . 95.93 95.85 96.02 ? #C2 C4 C3 . . . 29.47(14) 29.44(14) 29.51(14) ? #C2 C4 C4 . . 2_6565 150.2(3) 150.0(3) 150.5(3) ? #C2 C4 C5 . . . 60.15(12) 60.04(12) 60.25(12) ? #C2 C4 C6 . . . 89.52(16) 89.36(16) 89.75(16) ? #C2 C4 C6 . . 2_6565 162.86(13) 161.81(13) 164.38(13) ? #C2 C4 H1c3 . . . 53.55 53.49 53.61 ? #C2 C4 H1c6 . . . 113.55 113.45 113.73 ? #C3 C4 C4 . . 2_6565 120.8(3) 120.5(3) 121.1(3) ? #C3 C4 C5 . . . 89.62(16) 89.50(16) 89.76(16) ? #C3 C4 C6 . . . 119.0(2) 118.8(2) 119.3(2) ? #C3 C4 C6 . . 2_6565 141.9(2) 141.5(2) 142.7(2) ? #C3 C4 H1c3 . . . 24.08 24.05 24.1 ? #C3 C4 H1c6 . . . 143.02 142.88 143.24 ? #C4 C4 C5 2_6565 . . 149.6(3) 149.4(3) 149.7(3) ? #C4 C4 C6 2_6565 . . 120.2(3) 120.0(3) 120.5(3) ? #C4 C4 C6 2_6565 . 2_6565 28.94(18) 28.83(19) 29.07(18) ? #C4 C4 H1c3 2_6565 . . 96.69 96.4 97 ? #C4 C4 H1c6 2_6565 . . 96.22 95.99 96.41 ? #C5 C4 C6 . . . 29.37(14) 29.19(14) 29.50(14) ? #C5 C4 C6 . . 2_6565 123.7(2) 123.5(2) 123.9(2) ? #C5 C4 H1c3 . . . 113.7 113.58 113.86 ? #C5 C4 H1c6 . . . 53.4 53.28 53.48 ? #C6 C4 C6 . . 2_6565 95.6(2) 95.5(2) 95.7(2) ? #C6 C4 H1c3 . . . 143.07 142.85 143.36 ? #C6 C4 H1c6 . . . 24.03 23.98 24.08 ? #C6 C4 H1c3 2_6565 . . 119.67 119.27 120.08 ? #C6 C4 H1c6 2_6565 . . 72.55 72.24 72.74 ? #H1c3 C4 H1c6 . . . 167.09 166.93 167.34 ? #N1 C5 C1 . . . 31.83(14) 31.67(14) 31.91(14) ? #N1 C5 C2 . . . 60.33(12) 60.24(12) 60.46(12) ? #N1 C5 C4 . . . 120.16(18) 120.05(18) 120.28(19) ? #N1 C5 C6 . . . 149.8(3) 149.7(3) 149.9(3) ? #N1 C5 H1c5 . . . 89.18 89.1 89.3 ? #N1 C5 H1c6 . . . 173.94 173.87 174.02 ? #C1 C5 C2 . . . 28.49(14) 28.37(14) 28.57(14) ? #C1 C5 C4 . . . 88.3(2) 88.2(2) 88.4(2) ? #C1 C5 C6 . . . 118.0(3) 117.9(3) 118.1(3) ? #C1 C5 H1c5 . . . 121.01 120.97 121.05 ? #C1 C5 H1c6 . . . 142.15 142.08 142.2 ? #C2 C5 C4 . . . 59.83(13) 59.82(13) 59.85(12) ? #C2 C5 C6 . . . 89.5(2) 89.4(2) 89.6(2) ? #C2 C5 H1c5 . . . 149.5 149.38 149.59 ? #C2 C5 H1c6 . . . 113.65 113.62 113.71 ? #C4 C5 C6 . . . 29.66(19) 29.54(19) 29.76(19) ? #C4 C5 H1c5 . . . 150.66 150.58 150.76 ? #C4 C5 H1c6 . . . 53.82 53.79 53.86 ? #C6 C5 H1c5 . . . 121.01 120.97 121.04 ? #C6 C5 H1c6 . . . 24.17 24.1 24.25 ? #H1c5 C5 H1c6 . . . 96.84 96.79 96.91 ? #C1 C6 C3 . . . 59.60(13) 59.56(13) 59.68(13) ? #C1 C6 C4 . . . 90.0(2) 89.8(2) 90.2(2) ? #C1 C6 C4 . . 2_6565 120.85(19) 120.69(19) 120.95(19) ? #C1 C6 C5 . . . 30.93(19) 30.88(19) 31.03(19) ? #C1 C6 H1c5 . . . 54.53 54.47 54.64 ? #C1 C6 H1c6 . . . 150.44 150.38 150.52 ? #C3 C6 C4 . . . 30.44(14) 30.28(14) 30.56(14) ? #C3 C6 C4 . . 2_6565 61.25(12) 61.13(12) 61.40(12) ? #C3 C6 C5 . . . 90.5(2) 90.4(2) 90.7(2) ? #C3 C6 H1c5 . . . 114.13 114.03 114.32 ? #C3 C6 H1c6 . . . 149.95 149.91 150.01 ? #C4 C6 C4 . . 2_6565 30.82(14) 30.68(15) 30.93(14) ? #C4 C6 C5 . . . 121.0(3) 120.7(3) 121.3(3) ? #C4 C6 H1c5 . . . 144.57 144.31 144.88 ? #C4 C6 H1c6 . . . 119.51 119.36 119.63 ? #C4 C6 C5 2_6565 . . 151.8(3) 151.6(3) 151.9(3) ? #C4 C6 H1c5 2_6565 . . 175.35 175.14 175.56 ? #C4 C6 H1c6 2_6565 . . 88.7 88.62 88.79 ? #C5 C6 H1c5 . . . 23.6 23.58 23.62 ? #C5 C6 H1c6 . . . 119.51 119.36 119.63 ? #H1c5 C6 H1c6 . . . 95.92 95.75 96.05 ? #O1 H1c2 O2 . . 4_6475 90.9 75.96 119.11 ? #O1 H1c2 C1 . . . 61.54 61.29 61.92 ? #O1 H1c2 C2 . . . 96.81 96.52 97.33 ? #O1 H1c2 C3 . . . 132.14 131.7 132.82 ? #O1 H1c2 H1c3 . . . 155.87 155.25 156.75 ? #O2 H1c2 C1 4_6475 . . 141.66 133.42 155.07 ? #O2 H1c2 C2 4_6475 . . 150.51 133.87 160.72 ? #O2 H1c2 C3 4_6475 . . 130.57 102.79 144.61 ? #O2 H1c2 H1c3 4_6475 . . 109.59 80.96 124.31 ? #C1 H1c2 C2 . . . 35.37 35.27 35.42 ? #C1 H1c2 C3 . . . 70.81 70.63 70.93 ? #C1 H1c2 H1c3 . . . 94.7 94.46 94.89 ? #C2 H1c2 C3 . . . 35.44 35.36 35.51 ? #C2 H1c2 H1c3 . . . 59.34 59.19 59.46 ? #C3 H1c2 H1c3 . . . 23.9 23.83 23.96 ? #C2 H1c3 C3 . . . 36.32 36.27 36.37 ? #C2 H1c3 C4 . . . 72.7 72.63 72.75 ? #C2 H1c3 H1c2 . . . 23.86 23.78 23.92 ? #C2 H1c3 H1c3 . . 2_6565 135.22 134.23 136.22 ? #C3 H1c3 C4 . . . 36.38 36.36 36.41 ? #C3 H1c3 H1c2 . . . 60.17 60.15 60.19 ? #C3 H1c3 H1c3 . . 2_6565 106.31 105.81 106.8 ? #C4 H1c3 H1c2 . . . 96.55 96.53 96.59 ? #C4 H1c3 H1c3 . . 2_6565 75.03 74.96 75.08 ? #H1c2 H1c3 H1c3 . . 2_6565 148.11 146.62 149.66 ? #O2 H1c5 C1 . . . 61.65 61.6 61.69 ? #O2 H1c5 C5 . . . 96.91 96.82 97.02 ? #O2 H1c5 C6 . . . 132.22 132.04 132.44 ? #O2 H1c5 H1c6 . . . 156.02 155.85 156.32 ? #C1 H1c5 C5 . . . 35.32 35.31 35.34 ? #C1 H1c5 C6 . . . 70.72 70.66 70.77 ? #C1 H1c5 H1c6 . . . 94.62 94.58 94.66 ? #C5 H1c5 C6 . . . 35.39 35.34 35.42 ? #C5 H1c5 H1c6 . . . 59.3 59.27 59.32 ? #C6 H1c5 H1c6 . . . 23.91 23.86 23.96 ? #C4 H1c6 C5 . . . 72.78 72.66 72.93 ? #C4 H1c6 C6 . . . 36.46 36.39 36.55 ? #C4 H1c6 H1c5 . . . 96.64 96.47 96.84 ? #C4 H1c6 H1c6 . . 2_6565 75.52 75.28 75.73 ? #C5 H1c6 C6 . . . 36.32 36.27 36.38 ? #C5 H1c6 H1c5 . . . 23.86 23.82 23.91 ? #C5 H1c6 H1c6 . . 2_6565 135.63 135.05 136.58 ? #C6 H1c6 H1c5 . . . 60.18 60.08 60.29 ? #C6 H1c6 H1c6 . . 2_6565 106.84 106.4 107.39 ? #H1c5 H1c6 H1c6 . . 2_6565 148.37 147.84 149.4 ? #C7 C7 C8 2_5565 . . 121.55(18) 121.55(18) 121.55(18) ? #C7 C7 C9 2_5565 . . 121.2(2) 121.2(2) 121.2(2) ? #C7 C7 C10 2_5565 . . 150.61(16) 150.61(16) 150.61(16) ? #C7 C7 C11 2_5565 . . 150.63(15) 150.63(15) 150.63(15) ? #C7 C7 H1c8 2_5565 . . 97.43 97.43 97.43 ? #C7 C7 H1c9 2_5565 . . 97.16 97.16 97.16 ? #C8 C7 C9 . . . 117.3(2) 117.3(2) 117.3(2) ? #C8 C7 C10 . . . 87.84(15) 87.84(15) 87.84(15) ? #C8 C7 C11 . . . 29.09(12) 29.09(12) 29.09(12) ? #C8 C7 H1c8 . . . 24.11 24.11 24.11 ? #C8 C7 H1c9 . . . 141.3 141.3 141.3 ? #C9 C7 C10 . . . 29.45(13) 29.45(13) 29.45(13) ? #C9 C7 C11 . . . 88.21(16) 88.21(16) 88.21(16) ? #C9 C7 H1c8 . . . 141.41 141.41 141.41 ? #C9 C7 H1c9 . . . 24 24 24 ? #C10 C7 C11 . . . 58.75(9) 58.75(9) 58.75(9) ? #C10 C7 H1c8 . . . 111.96 111.96 111.96 ? #C10 C7 H1c9 . . . 53.46 53.46 53.46 ? #C11 C7 H1c8 . . . 53.2 53.2 53.2 ? #C11 C7 H1c9 . . . 112.21 112.21 112.21 ? #H1c8 C7 H1c9 . . . 165.41 165.41 165.41 ? #C7 C8 C9 . . . 31.35(11) 31.35(11) 31.35(11) ? #C7 C8 C11 . . . 121.45(19) 121.45(19) 121.45(19) ? #C7 C8 C12 . . . 91.71(14) 91.71(14) 91.71(14) ? #C7 C8 H1c8 . . . 119.28 119.28 119.28 ? #C7 C8 H1c11 . . . 145.58 145.58 145.58 ? #C9 C8 C11 . . . 90.10(15) 90.10(15) 90.10(15) ? #C9 C8 C12 . . . 60.36(10) 60.36(10) 60.36(10) ? #C9 C8 H1c8 . . . 150.62 150.62 150.62 ? #C9 C8 H1c11 . . . 114.23 114.23 114.23 ? #C11 C8 C12 . . . 29.74(12) 29.74(12) 29.74(12) ? #C11 C8 H1c8 . . . 119.28 119.28 119.28 ? #C11 C8 H1c11 . . . 24.13 24.13 24.13 ? #C12 C8 H1c8 . . . 149.01 149.01 149.01 ? #C12 C8 H1c11 . . . 53.87 53.87 53.87 ? #H1c8 C8 H1c11 . . . 95.15 95.15 95.15 ? #C7 C9 C8 . . . 31.36(13) 31.36(13) 31.36(13) ? #C7 C9 C10 . . . 120.8(2) 120.8(2) 120.8(2) ? #C7 C9 C12 . . . 91.43(16) 91.43(16) 91.43(16) ? #C7 C9 H1c9 . . . 119.59 119.59 119.59 ? #C7 C9 H1c10 . . . 145 145 145 ? #C8 C9 C10 . . . 89.45(16) 89.45(16) 89.45(16) ? #C8 C9 C12 . . . 60.07(10) 60.07(10) 60.07(10) ? #C8 C9 H1c9 . . . 150.95 150.95 150.95 ? #C8 C9 H1c10 . . . 113.64 113.64 113.64 ? #C10 C9 C12 . . . 29.38(12) 29.38(12) 29.38(12) ? #C10 C9 H1c9 . . . 119.59 119.59 119.59 ? #C10 C9 H1c10 . . . 24.19 24.19 24.19 ? #C12 C9 H1c9 . . . 148.97 148.97 148.97 ? #C12 C9 H1c10 . . . 53.57 53.57 53.57 ? #H1c9 C9 H1c10 . . . 95.4 95.4 95.4 ? #C7 C10 C9 . . . 29.73(12) 29.73(12) 29.73(12) ? #C7 C10 C11 . . . 60.72(10) 60.72(10) 60.72(10) ? #C7 C10 C12 . . . 91.35(15) 91.35(15) 91.35(15) ? #C7 C10 H1c9 . . . 53.87 53.87 53.87 ? #C7 C10 H1c10 . . . 149.19 149.19 149.19 ? #C7 C10 H1c12 . . . 115.19 115.19 115.19 ? #C9 C10 C11 . . . 90.46(15) 90.46(15) 90.46(15) ? #C9 C10 C12 . . . 121.1(2) 121.1(2) 121.1(2) ? #C9 C10 H1c9 . . . 24.14 24.14 24.14 ? #C9 C10 H1c10 . . . 119.46 119.46 119.46 ? #C9 C10 H1c12 . . . 144.92 144.92 144.92 ? #C11 C10 C12 . . . 30.63(12) 30.63(12) 30.63(12) ? #C11 C10 H1c9 . . . 114.6 114.6 114.6 ? #C11 C10 H1c10 . . . 150.08 150.08 150.08 ? #C11 C10 H1c12 . . . 54.47 54.47 54.47 ? #C12 C10 H1c9 . . . 145.22 145.22 145.22 ? #C12 C10 H1c10 . . . 119.46 119.46 119.46 ? #C12 C10 H1c12 . . . 23.84 23.84 23.84 ? #H1c9 C10 H1c10 . . . 95.32 95.32 95.32 ? #H1c9 C10 H1c12 . . . 169.06 169.06 169.06 ? #H1c10 C10 H1c12 . . . 95.62 95.62 95.62 ? #C7 C11 C8 . . . 29.47(12) 29.47(12) 29.47(12) ? #C7 C11 C10 . . . 60.52(10) 60.52(10) 60.52(10) ? #C7 C11 C12 . . . 91.07(17) 91.07(17) 91.07(17) ? #C7 C11 H1c8 . . . 53.77 53.77 53.77 ? #C7 C11 H1c11 . . . 149.2 149.2 149.2 ? #C7 C11 H1c12 . . . 114.87 114.87 114.87 ? #C8 C11 C10 . . . 89.99(16) 89.99(16) 89.99(16) ? #C8 C11 C12 . . . 120.5(2) 120.5(2) 120.5(2) ? #C8 C11 H1c8 . . . 24.3 24.3 24.3 ? #C8 C11 H1c11 . . . 119.73 119.73 119.73 ? #C8 C11 H1c12 . . . 144.33 144.33 144.33 ? #C10 C11 C12 . . . 30.54(14) 30.54(14) 30.54(14) ? #C10 C11 H1c8 . . . 114.29 114.29 114.29 ? #C10 C11 H1c11 . . . 150.28 150.28 150.28 ? #C10 C11 H1c12 . . . 54.34 54.34 54.34 ? #C12 C11 H1c8 . . . 144.84 144.84 144.84 ? #C12 C11 H1c11 . . . 119.73 119.73 119.73 ? #C12 C11 H1c12 . . . 23.8 23.8 23.8 ? #H1c8 C11 H1c11 . . . 95.43 95.43 95.43 ? #H1c8 C11 H1c12 . . . 168.64 168.64 168.64 ? #H1c11 C11 H1c12 . . . 95.93 95.93 95.93 ? #C8 C12 C9 . . . 59.56(9) 59.56(9) 59.56(9) ? #C8 C12 C10 . . . 89.10(16) 89.10(16) 89.10(16) ? #C8 C12 C11 . . . 29.73(14) 29.73(14) 29.73(14) ? #C8 C12 H1c10 . . . 113.37 113.37 113.37 ? #C8 C12 H1c11 . . . 53.86 53.86 53.86 ? #C8 C12 H1c12 . . . 150.31 150.31 150.31 ? #C9 C12 C10 . . . 29.54(12) 29.54(12) 29.54(12) ? #C9 C12 C11 . . . 89.29(17) 89.29(17) 89.29(17) ? #C9 C12 H1c10 . . . 53.81 53.81 53.81 ? #C9 C12 H1c11 . . . 113.42 113.42 113.42 ? #C9 C12 H1c12 . . . 150.12 150.12 150.12 ? #C10 C12 C11 . . . 118.8(2) 118.8(2) 118.8(2) ? #C10 C12 H1c10 . . . 24.27 24.27 24.27 ? #C10 C12 H1c11 . . . 142.96 142.96 142.96 ? #C10 C12 H1c12 . . . 120.58 120.58 120.58 ? #C11 C12 H1c10 . . . 143.1 143.1 143.1 ? #C11 C12 H1c11 . . . 24.13 24.13 24.13 ? #C11 C12 H1c12 . . . 120.58 120.58 120.58 ? #H1c10 C12 H1c11 . . . 167.23 167.23 167.23 ? #H1c10 C12 H1c12 . . . 96.31 96.31 96.31 ? #H1c11 C12 H1c12 . . . 96.46 96.46 96.46 ? #C7 H1c8 C8 . . . 36.61 36.61 36.61 ? #C7 H1c8 C11 . . . 73.03 73.03 73.03 ? #C7 H1c8 H1c9 . . 2_5565 82.5 82.5 82.5 ? #C7 H1c8 H1c11 . . . 97.24 97.24 97.24 ? #C8 H1c8 C11 . . . 36.42 36.42 36.42 ? #C8 H1c8 H1c9 . . 2_5565 118.98 118.98 118.98 ? #C8 H1c8 H1c11 . . . 60.63 60.63 60.63 ? #C11 H1c8 H1c9 . . 2_5565 155.08 155.08 155.08 ? #C11 H1c8 H1c11 . . . 24.21 24.21 24.21 ? #H1c9 H1c8 H1c11 2_5565 . . 175.19 175.19 175.19 ? #C7 H1c9 C9 . . . 36.4 36.4 36.4 ? #C7 H1c9 C10 . . . 72.67 72.67 72.67 ? #C7 H1c9 H1c8 . . 2_5565 82.56 82.56 82.56 ? #C7 H1c9 H1c10 . . . 96.84 96.84 96.84 ? #C9 H1c9 C10 . . . 36.27 36.27 36.27 ? #C9 H1c9 H1c8 . . 2_5565 118.83 118.83 118.83 ? #C9 H1c9 H1c10 . . . 60.43 60.43 60.43 ? #C10 H1c9 H1c8 . . 2_5565 154.78 154.78 154.78 ? #C10 H1c9 H1c10 . . . 24.17 24.17 24.17 ? #H1c8 H1c9 H1c10 2_5565 . . 175.38 175.38 175.38 ? #C9 H1c10 C10 . . . 36.35 36.35 36.35 ? #C9 H1c10 C12 . . . 72.62 72.62 72.62 ? #C9 H1c10 H1c9 . . . 24.16 24.16 24.16 ? #C9 H1c10 H1c12 . . . 96.66 96.66 96.66 ? #C10 H1c10 C12 . . . 36.27 36.27 36.27 ? #C10 H1c10 H1c9 . . . 60.51 60.51 60.51 ? #C10 H1c10 H1c12 . . . 60.31 60.31 60.31 ? #C12 H1c10 H1c9 . . . 96.78 96.78 96.78 ? #C12 H1c10 H1c12 . . . 24.04 24.04 24.04 ? #H1c9 H1c10 H1c12 . . . 120.82 120.82 120.82 ? #C8 H1c11 C11 . . . 36.14 36.14 36.14 ? #C8 H1c11 C12 . . . 72.28 72.28 72.28 ? #C8 H1c11 H1c8 . . . 24.22 24.22 24.22 ? #C8 H1c11 H1c12 . . . 96.23 96.23 96.23 ? #C11 H1c11 C12 . . . 36.14 36.14 36.14 ? #C11 H1c11 H1c8 . . . 60.36 60.36 60.36 ? #C11 H1c11 H1c12 . . . 60.09 60.09 60.09 ? #C12 H1c11 H1c8 . . . 96.5 96.5 96.5 ? #C12 H1c11 H1c12 . . . 23.95 23.95 23.95 ? #H1c8 H1c11 H1c12 . . . 120.45 120.45 120.45 ? #C10 H1c12 C11 . . . 71.19 71.19 71.19 ? #C10 H1c12 C12 . . . 35.57 35.57 35.57 ? #C10 H1c12 H1c10 . . . 24.07 24.07 24.07 ? #C10 H1c12 H1c11 . . . 95.16 95.16 95.16 ? #C10 H1c12 H1c12 . . 2_5575 164.13 164.13 164.13 ? #C11 H1c12 C12 . . . 35.61 35.61 35.61 ? #C11 H1c12 H1c10 . . . 95.26 95.26 95.26 ? #C11 H1c12 H1c11 . . . 23.98 23.98 23.98 ? #C11 H1c12 H1c12 . . 2_5575 93.08 93.08 93.08 ? #C12 H1c12 H1c10 . . . 59.65 59.65 59.65 ? #C12 H1c12 H1c11 . . . 59.59 59.59 59.59 ? #C12 H1c12 H1c12 . . 2_5575 128.66 128.66 128.66 ? #H1c10 H1c12 H1c11 . . . 119.24 119.24 119.24 ? #H1c10 H1c12 H1c12 . . 2_5575 171.38 171.38 171.38 ? #H1c11 H1c12 H1c12 . . 2_5575 69.12 69.12 69.12 ? #loop_ #_geom_torsion_atom_site_label_1 #_geom_torsion_atom_site_label_2 #_geom_torsion_atom_site_label_3 #_geom_torsion_atom_site_label_4 #_geom_torsion_site_ssg_symmetry_1 #_geom_torsion_site_ssg_symmetry_2 #_geom_torsion_site_ssg_symmetry_3 #_geom_torsion_site_ssg_symmetry_4 #_geom_torsion_av #_geom_torsion_min #_geom_torsion_max #_geom_torsion_publ_flag #C2 C1 N1 O1 2_5555 2_5555 2_5555 2_5555 -8.6(3) -11.4(3) -3.5(3) ? loop_ _twin_refln_datum_id _twin_refln_individual_id _twin_refln_index_h _twin_refln_index_k _twin_refln_index_l _twin_refln_index_m_1 _twin_refln_F_squared_calc _twin_refln_F_squared_meas _twin_refln_F_squared_sigma _twin_refln_include_status ? ? ? ? ? ? ? ? ? ?