#------------------------------------------------------------------------------ #$Date: 2026-06-28 02:04:10 +0100 (Sun, 28 Jun 2026) $ #$Revision: 306672 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/44/7064458.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7064458 loop_ _publ_author_name 'Vos, Cyler W.' 'Croke, Rylan' 'Lin, Jian-Bin' 'Kozak, Christopher M.' _publ_section_title ; Ring-Opening Polymerization of Lactide and Ring-Opening Copolymerization of Cyclohexene Oxide and Phthalic Anhydride by Multinuclear Complexes of Zinc, Magnesium and Potassium ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/D6NJ01550F _journal_year 2026 _chemical_formula_moiety 'C48 H66 N4 O12 Zn3' _chemical_formula_sum 'C48 H66 N4 O12 Zn3' _chemical_formula_weight 1087.15 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-I 2ya' _space_group_name_H-M_alt 'I 1 2/a 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2026-06-09 _audit_creation_method ; Olex2 1.5-ac6-016 (compiled 2024.01.13 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6897) ; _audit_update_record ; 2026-06-09 deposited with the CCDC. 2026-06-26 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 94.6940(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.05770(10) _cell_length_b 12.56900(10) _cell_length_c 29.1814(3) _cell_measurement_reflns_used 18521 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 79.0510 _cell_measurement_theta_min 3.0320 _cell_volume 4773.25(7) _computing_cell_refinement 'CrysAlisPro 1.171.43.108a (Rigaku OD, 2024)' _computing_data_collection 'CrysAlisPro system (CCD 43.108a 64-bit (release 14-02-2024))' _computing_data_reduction 'CrysAlisPro 1.171.43.108a (Rigaku OD, 2024)' _computing_molecular_graphics 'Olex2 1.5-ac6-016 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5-ac6-016 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100(2) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.985 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -27.00 28.00 0.50 0.42 -- -47.13 31.00-147.00 110 2 \w -122.00 -32.00 0.50 0.42 -- -47.13 -31.00 52.00 180 3 \w -27.00 41.00 0.50 0.42 -- 47.13 -31.00 52.00 136 4 \w 33.00 122.00 0.50 0.42 -- 47.13 31.00-147.00 178 5 \w -166.00 -76.00 0.50 1.68 -- -91.75 -31.00 52.00 180 6 \w 99.00 178.00 0.50 1.68 -- 113.25 31.00-147.00 158 7 \w -16.00 28.00 0.50 0.42 -- -47.13 19.00-120.00 88 8 \w -16.00 28.00 0.50 0.42 -- -47.13 19.00 0.00 88 9 \w 34.00 94.00 0.50 0.42 -- 47.13-125.00 -90.00 120 10 \w -65.00 -19.00 0.50 1.68 -- -91.75 61.00 0.00 92 11 \w 41.00 79.00 0.50 1.68 -- 113.25 -61.00 120.00 76 12 \w 41.00 79.00 0.50 1.68 -- 113.25 -61.00 -90.00 76 13 \w 41.00 79.00 0.50 1.68 -- 113.25 -61.00 150.00 76 14 \w 41.00 106.00 0.50 1.68 -- 113.25 -94.00-180.00 130 15 \w 41.00 79.00 0.50 1.68 -- 113.25 -61.00 -60.00 76 16 \w 41.00 106.00 0.50 1.68 -- 113.25 -94.00 -60.00 130 17 \w 41.00 79.00 0.50 1.68 -- 113.25 -61.00-180.00 76 18 \w 96.00 178.00 0.50 1.68 -- 113.25 15.00 -30.00 164 19 \w 95.00 178.00 0.50 1.68 -- 113.25 125.00 30.00 166 20 \w 41.00 79.00 0.50 1.68 -- 113.25 -61.00 30.00 76 21 \w 43.00 111.00 0.50 1.68 -- 113.25-125.00 30.00 136 22 \w 99.00 178.00 0.50 1.68 -- 113.25 30.00-120.00 158 23 \w 90.00 178.00 0.50 1.68 -- 113.25 77.00 -90.00 176 24 \w 90.00 178.00 0.50 1.68 -- 113.25 77.00 -90.00 176 25 \w 41.00 79.00 0.50 1.68 -- 113.25 -61.00 -30.00 76 26 \w 41.00 106.00 0.50 1.68 -- 113.25 -94.00 -90.00 130 27 \w 41.00 79.00 0.50 1.68 -- 113.25 -61.00-150.00 76 28 \w 99.00 178.00 0.50 1.68 -- 113.25 45.00 90.00 158 29 \w 41.00 79.00 0.50 1.68 -- 113.25 -61.00 0.00 76 30 \w 41.00 79.00 0.50 1.68 -- 113.25 -61.00 90.00 76 31 \w 24.00 96.00 0.50 0.42 -- 47.13 77.00 30.00 144 32 \w 24.00 119.00 0.50 0.42 -- 47.13 77.00 -90.00 190 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.1126607000 _diffrn_orient_matrix_UB_12 -0.0326288000 _diffrn_orient_matrix_UB_13 -0.0120929000 _diffrn_orient_matrix_UB_21 0.0082161000 _diffrn_orient_matrix_UB_22 0.0357929000 _diffrn_orient_matrix_UB_23 -0.0500519000 _diffrn_orient_matrix_UB_31 0.0353211000 _diffrn_orient_matrix_UB_32 -0.1126204000 _diffrn_orient_matrix_UB_33 -0.0124265000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0471 _diffrn_reflns_av_unetI/netI 0.0301 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.985 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_number 30736 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.985 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 79.537 _diffrn_reflns_theta_min 3.039 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 2.310 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.85690 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.108a (Rigaku Oxford Diffraction, 2024) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.513 _exptl_crystal_description prism _exptl_crystal_F_000 2272 _exptl_crystal_size_max 0.107 _exptl_crystal_size_mid 0.047 _exptl_crystal_size_min 0.036 _refine_diff_density_max 0.447 _refine_diff_density_min -0.507 _refine_diff_density_rms 0.065 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 310 _refine_ls_number_reflns 5110 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.028 _refine_ls_R_factor_all 0.0353 _refine_ls_R_factor_gt 0.0294 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+6.3765P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0740 _refine_ls_wR_factor_ref 0.0775 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4502 _reflns_number_total 5110 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6nj01550f2.cif _cod_data_source_block cv-302 _cod_database_code 7064458 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula C48H66N4O12Zn3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.921 _shelx_estimated_absorpt_t_min 0.790 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C7(H7A,H7B), C16(H16A,H16B), C19(H19A,H19B), C20(H20A,H20B) 2.b Aromatic/amide H refined with riding coordinates: C3(H3), C5(H5), C12(H12), C14(H14) 2.c Idealised Me refined as rotating group: C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C) ; _shelx_res_file ; TITL cv-302_a.res in I2/a cv-302.res created by SHELXL-2018/3 at 08:45:49 on 09-Jun-2026 REM Old TITL CV-302 in I2/a REM SHELXT solution in I2/a: R1 0.075, Rweak 0.011, Alpha 0.024 REM 0.230 for 233 systematic absences, Orientation as input REM Formula found by SHELXT: C48 N6 O10 Zn3 CELL 1.54184 13.0577 12.569 29.1814 90 94.694 90 ZERR 4 0.0001 0.0001 0.0003 0 0.001 0 LATT 2 SYMM 0.5-X,+Y,-Z SFAC C H N O Zn UNIT 192 264 16 48 12 L.S. 4 0 0 PLAN 1 SIZE 0.036 0.047 0.107 TEMP -173(2) CONF BOND list 4 MORE -1 BOND $H fmap 2 53 acta OMIT -10 0 30 OMIT -3 15 4 OMIT -3 15 6 OMIT -1 8 31 REM REM REM WGHT 0.036800 6.376501 FVAR 0.19488 ZN1 5 0.309325 0.672714 0.389992 11.00000 0.01834 0.01579 = 0.01442 0.00175 0.00052 -0.00078 ZN2 5 0.250000 0.608452 0.500000 10.50000 0.01843 0.01537 = 0.01399 0.00000 0.00232 0.00000 O1 4 0.445537 0.697758 0.371132 11.00000 0.02203 0.02961 = 0.02232 -0.00395 0.00438 -0.00713 O2 4 0.575273 0.852788 0.330355 11.00000 0.04378 0.02969 = 0.04148 -0.00027 0.00996 -0.01615 O3 4 0.271266 0.564874 0.435302 11.00000 0.02276 0.01412 = 0.01319 0.00091 0.00332 0.00117 O4 4 0.368760 0.463433 0.503692 11.00000 0.02100 0.01756 = 0.01338 -0.00026 -0.00020 0.00110 O5 4 0.326390 0.792482 0.438857 11.00000 0.02874 0.01690 = 0.01924 -0.00055 -0.00112 -0.00050 O6 4 0.363814 0.716106 0.507948 11.00000 0.02008 0.01825 = 0.01974 0.00123 0.00077 -0.00181 N1 3 0.278842 0.557524 0.333451 11.00000 0.01722 0.01703 = 0.01464 0.00146 0.00042 -0.00140 N2 3 0.192056 0.760648 0.352011 11.00000 0.02297 0.02040 = 0.01817 0.00276 -0.00033 0.00346 C1 1 0.478225 0.682445 0.329844 11.00000 0.01592 0.02424 = 0.02117 0.00539 0.00205 0.00075 C2 1 0.545828 0.756560 0.310852 11.00000 0.02048 0.02345 = 0.03054 0.00609 -0.00093 -0.00189 C3 1 0.588237 0.734577 0.269664 11.00000 0.01889 0.03317 = 0.02778 0.01529 0.00224 -0.00141 AFIX 43 H3 2 0.634511 0.784406 0.258193 11.00000 -1.20000 AFIX 0 C4 1 0.565155 0.642022 0.244687 11.00000 0.01802 0.03707 = 0.01916 0.00964 0.00149 0.00332 C5 1 0.493605 0.573265 0.261041 11.00000 0.01816 0.02863 = 0.01773 0.00373 0.00140 0.00270 AFIX 43 H5 2 0.473581 0.511592 0.243742 11.00000 -1.20000 AFIX 0 C6 1 0.450122 0.592896 0.302645 11.00000 0.01660 0.02287 = 0.01975 0.00468 0.00118 0.00135 C7 1 0.376879 0.511892 0.319699 11.00000 0.01964 0.01988 = 0.01954 0.00056 0.00372 0.00093 AFIX 23 H7A 2 0.360862 0.458591 0.295178 11.00000 -1.20000 H7B 2 0.411610 0.474277 0.346437 11.00000 -1.20000 AFIX 0 C8 1 0.555412 0.881595 0.375495 11.00000 0.04107 0.02837 = 0.05491 -0.00723 0.00916 -0.00712 AFIX 137 H8A 2 0.481069 0.882003 0.378120 11.00000 -1.50000 H8B 2 0.583342 0.952688 0.382437 11.00000 -1.50000 H8C 2 0.588025 0.830109 0.397293 11.00000 -1.50000 AFIX 0 C9 1 0.616894 0.617034 0.201464 11.00000 0.02522 0.05084 = 0.02314 0.00642 0.00563 -0.00051 AFIX 137 H9A 2 0.586066 0.552948 0.187035 11.00000 -1.50000 H9B 2 0.690394 0.604993 0.209302 11.00000 -1.50000 H9C 2 0.607762 0.676961 0.180035 11.00000 -1.50000 AFIX 0 C10 1 0.292571 0.460599 0.428943 11.00000 0.01659 0.01407 = 0.01634 0.00056 0.00501 -0.00073 C11 1 0.342014 0.402592 0.465434 11.00000 0.01747 0.01832 = 0.01403 -0.00135 0.00371 -0.00045 C12 1 0.355865 0.293636 0.462112 11.00000 0.02029 0.01803 = 0.01891 0.00267 0.00261 0.00190 AFIX 43 H12 2 0.388610 0.255393 0.487295 11.00000 -1.20000 AFIX 0 C13 1 0.321697 0.239800 0.421716 11.00000 0.02197 0.01743 = 0.02156 -0.00085 0.00447 -0.00001 C14 1 0.277543 0.298388 0.384904 11.00000 0.02033 0.01956 = 0.01764 -0.00171 0.00355 -0.00145 AFIX 43 H14 2 0.256814 0.262897 0.356929 11.00000 -1.20000 AFIX 0 C15 1 0.262804 0.408109 0.387920 11.00000 0.01608 0.01812 = 0.01688 0.00029 0.00283 -0.00213 C16 1 0.212196 0.469707 0.348343 11.00000 0.01857 0.01812 = 0.01658 -0.00036 0.00096 -0.00385 AFIX 23 H16A 2 0.195738 0.420869 0.322155 11.00000 -1.20000 H16B 2 0.146847 0.500039 0.357392 11.00000 -1.20000 AFIX 0 C17 1 0.431720 0.415026 0.540733 11.00000 0.01830 0.02567 = 0.01624 0.00124 -0.00001 0.00344 AFIX 137 H17A 2 0.448021 0.467762 0.564974 11.00000 -1.50000 H17B 2 0.495523 0.388948 0.529212 11.00000 -1.50000 H17C 2 0.394513 0.355387 0.553250 11.00000 -1.50000 AFIX 0 C18 1 0.331676 0.120572 0.418364 11.00000 0.03802 0.01885 = 0.02608 -0.00134 0.00050 0.00312 AFIX 137 H18A 2 0.403729 0.101801 0.415534 11.00000 -1.50000 H18B 2 0.289469 0.094919 0.391295 11.00000 -1.50000 H18C 2 0.308315 0.087519 0.446085 11.00000 -1.50000 AFIX 0 C19 1 0.223998 0.618670 0.295912 11.00000 0.02065 0.02261 = 0.01430 0.00187 -0.00121 -0.00088 AFIX 23 H19A 2 0.189490 0.568993 0.273288 11.00000 -1.20000 H19B 2 0.273935 0.661411 0.279962 11.00000 -1.20000 AFIX 0 C20 1 0.144501 0.692052 0.314500 11.00000 0.02009 0.02368 = 0.02040 0.00246 -0.00198 0.00157 AFIX 23 H20A 2 0.113576 0.737401 0.289301 11.00000 -1.20000 H20B 2 0.089019 0.648911 0.326377 11.00000 -1.20000 AFIX 0 C21 1 0.242567 0.853821 0.332567 11.00000 0.03695 0.02018 = 0.02348 0.00616 -0.00448 0.00039 AFIX 137 H21A 2 0.274719 0.897388 0.357621 11.00000 -1.50000 H21B 2 0.191221 0.896323 0.314306 11.00000 -1.50000 H21C 2 0.295214 0.829457 0.312898 11.00000 -1.50000 AFIX 0 C22 1 0.113104 0.798575 0.381699 11.00000 0.02888 0.03838 = 0.02529 0.00038 0.00196 0.01484 AFIX 137 H22A 2 0.079795 0.737379 0.395053 11.00000 -1.50000 H22B 2 0.061567 0.840580 0.363312 11.00000 -1.50000 H22C 2 0.145627 0.842898 0.406405 11.00000 -1.50000 AFIX 0 C23 1 0.366532 0.791633 0.479550 11.00000 0.01853 0.01910 = 0.02092 -0.00224 0.00216 -0.00057 C24 1 0.421889 0.891620 0.496487 11.00000 0.03994 0.02268 = 0.03079 0.00130 -0.00643 -0.01019 AFIX 137 H24A 2 0.371723 0.943767 0.505733 11.00000 -1.50000 H24B 2 0.459573 0.921492 0.471793 11.00000 -1.50000 H24C 2 0.470240 0.874385 0.522911 11.00000 -1.50000 AFIX 0 HKLF 4 REM cv-302_a.res in I2/a REM wR2 = 0.0775, GooF = S = 1.028, Restrained GooF = 1.028 for all data REM R1 = 0.0294 for 4502 Fo > 4sig(Fo) and 0.0353 for all 5110 data REM 310 parameters refined using 0 restraints END WGHT 0.0369 6.3717 REM Highest difference peak 0.447, deepest hole -0.507, 1-sigma level 0.065 Q1 1 0.2500 0.7046 0.5000 10.50000 0.05 0.45 ; _shelx_res_checksum 15993 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.373 _oxdiff_exptl_absorpt_empirical_full_min 0.525 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.30933(2) 0.67271(2) 0.38999(2) 0.01623(7) Uani 1 1 d . . . . . Zn2 Zn 0.250000 0.60845(2) 0.500000 0.01588(8) Uani 1 2 d S T P . . O1 O 0.44554(10) 0.69776(11) 0.37113(5) 0.0245(3) Uani 1 1 d . . . . . O2 O 0.57527(13) 0.85279(13) 0.33035(6) 0.0380(4) Uani 1 1 d . . . . . O3 O 0.27127(9) 0.56487(9) 0.43530(4) 0.0166(2) Uani 1 1 d . . . . . O4 O 0.36876(10) 0.46343(9) 0.50369(4) 0.0174(2) Uani 1 1 d . . . . . O5 O 0.32639(11) 0.79248(10) 0.43886(4) 0.0218(3) Uani 1 1 d . . . . . O6 O 0.36381(10) 0.71611(10) 0.50795(4) 0.0194(3) Uani 1 1 d . . . . . N1 N 0.27884(11) 0.55752(11) 0.33345(5) 0.0163(3) Uani 1 1 d . . . . . N2 N 0.19206(12) 0.76065(12) 0.35201(5) 0.0206(3) Uani 1 1 d . . . . . C1 C 0.47822(14) 0.68245(15) 0.32984(6) 0.0204(4) Uani 1 1 d . . . . . C2 C 0.54583(15) 0.75656(16) 0.31085(7) 0.0250(4) Uani 1 1 d . . . . . C3 C 0.58824(15) 0.73458(17) 0.26966(7) 0.0266(4) Uani 1 1 d . . . . . H3 H 0.634511 0.784406 0.258193 0.032 Uiso 1 1 calc R U . . . C4 C 0.56515(15) 0.64202(17) 0.24469(6) 0.0248(4) Uani 1 1 d . . . . . C5 C 0.49361(14) 0.57327(16) 0.26104(6) 0.0215(4) Uani 1 1 d . . . . . H5 H 0.473581 0.511592 0.243742 0.026 Uiso 1 1 calc R U . . . C6 C 0.45012(14) 0.59290(15) 0.30264(6) 0.0198(3) Uani 1 1 d . . . . . C7 C 0.37688(14) 0.51189(14) 0.31970(6) 0.0196(3) Uani 1 1 d . . . . . H7A H 0.360862 0.458591 0.295178 0.023 Uiso 1 1 calc R U . . . H7B H 0.411610 0.474277 0.346437 0.023 Uiso 1 1 calc R U . . . C8 C 0.5554(2) 0.88159(19) 0.37550(10) 0.0412(6) Uani 1 1 d . . . . . H8A H 0.481069 0.882003 0.378120 0.062 Uiso 1 1 calc R U . . . H8B H 0.583342 0.952688 0.382437 0.062 Uiso 1 1 calc R U . . . H8C H 0.588025 0.830109 0.397293 0.062 Uiso 1 1 calc R U . . . C9 C 0.61689(17) 0.6170(2) 0.20146(7) 0.0329(5) Uani 1 1 d . . . . . H9A H 0.586066 0.552948 0.187035 0.049 Uiso 1 1 calc R U . . . H9B H 0.690394 0.604993 0.209302 0.049 Uiso 1 1 calc R U . . . H9C H 0.607762 0.676961 0.180035 0.049 Uiso 1 1 calc R U . . . C10 C 0.29257(13) 0.46060(13) 0.42894(6) 0.0155(3) Uani 1 1 d . . . . . C11 C 0.34201(13) 0.40259(14) 0.46543(6) 0.0165(3) Uani 1 1 d . . . . . C12 C 0.35586(14) 0.29364(14) 0.46211(6) 0.0190(3) Uani 1 1 d . . . . . H12 H 0.388610 0.255393 0.487295 0.023 Uiso 1 1 calc R U . . . C13 C 0.32170(14) 0.23980(14) 0.42172(6) 0.0202(4) Uani 1 1 d . . . . . C14 C 0.27754(14) 0.29839(14) 0.38490(6) 0.0191(3) Uani 1 1 d . . . . . H14 H 0.256814 0.262897 0.356929 0.023 Uiso 1 1 calc R U . . . C15 C 0.26280(13) 0.40811(14) 0.38792(6) 0.0169(3) Uani 1 1 d . . . . . C16 C 0.21220(14) 0.46971(14) 0.34834(6) 0.0178(3) Uani 1 1 d . . . . . H16A H 0.195738 0.420869 0.322155 0.021 Uiso 1 1 calc R U . . . H16B H 0.146847 0.500039 0.357392 0.021 Uiso 1 1 calc R U . . . C17 C 0.43172(14) 0.41503(15) 0.54073(6) 0.0201(3) Uani 1 1 d . . . . . H17A H 0.448021 0.467762 0.564974 0.030 Uiso 1 1 calc R U . . . H17B H 0.495523 0.388948 0.529212 0.030 Uiso 1 1 calc R U . . . H17C H 0.394513 0.355387 0.553250 0.030 Uiso 1 1 calc R U . . . C18 C 0.33168(18) 0.12057(15) 0.41836(7) 0.0278(4) Uani 1 1 d . . . . . H18A H 0.403729 0.101801 0.415534 0.042 Uiso 1 1 calc R U . . . H18B H 0.289469 0.094919 0.391295 0.042 Uiso 1 1 calc R U . . . H18C H 0.308315 0.087519 0.446085 0.042 Uiso 1 1 calc R U . . . C19 C 0.22400(14) 0.61867(15) 0.29591(6) 0.0193(3) Uani 1 1 d . . . . . H19A H 0.189490 0.568993 0.273288 0.023 Uiso 1 1 calc R U . . . H19B H 0.273935 0.661411 0.279962 0.023 Uiso 1 1 calc R U . . . C20 C 0.14450(14) 0.69205(15) 0.31450(6) 0.0216(4) Uani 1 1 d . . . . . H20A H 0.113576 0.737401 0.289301 0.026 Uiso 1 1 calc R U . . . H20B H 0.089019 0.648911 0.326377 0.026 Uiso 1 1 calc R U . . . C21 C 0.24257(17) 0.85382(15) 0.33257(7) 0.0273(4) Uani 1 1 d . . . . . H21A H 0.274719 0.897388 0.357621 0.041 Uiso 1 1 calc R U . . . H21B H 0.191221 0.896323 0.314306 0.041 Uiso 1 1 calc R U . . . H21C H 0.295214 0.829457 0.312898 0.041 Uiso 1 1 calc R U . . . C22 C 0.11310(17) 0.79857(18) 0.38170(7) 0.0309(4) Uani 1 1 d . . . . . H22A H 0.079795 0.737379 0.395053 0.046 Uiso 1 1 calc R U . . . H22B H 0.061567 0.840580 0.363312 0.046 Uiso 1 1 calc R U . . . H22C H 0.145627 0.842898 0.406405 0.046 Uiso 1 1 calc R U . . . C23 C 0.36653(14) 0.79163(14) 0.47955(6) 0.0195(3) Uani 1 1 d . . . . . C24 C 0.42189(18) 0.89162(16) 0.49649(8) 0.0316(5) Uani 1 1 d . . . . . H24A H 0.371723 0.943767 0.505733 0.047 Uiso 1 1 calc R U . . . H24B H 0.459573 0.921492 0.471793 0.047 Uiso 1 1 calc R U . . . H24C H 0.470240 0.874385 0.522911 0.047 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.01834(13) 0.01579(12) 0.01442(12) 0.00175(8) 0.00052(8) -0.00078(8) Zn2 0.01843(17) 0.01537(16) 0.01399(15) 0.000 0.00232(12) 0.000 O1 0.0220(7) 0.0296(7) 0.0223(6) -0.0039(5) 0.0044(5) -0.0071(5) O2 0.0438(9) 0.0297(8) 0.0415(9) -0.0003(7) 0.0100(7) -0.0161(7) O3 0.0228(6) 0.0141(5) 0.0132(5) 0.0009(4) 0.0033(5) 0.0012(5) O4 0.0210(6) 0.0176(6) 0.0134(5) -0.0003(4) -0.0002(5) 0.0011(5) O5 0.0287(7) 0.0169(6) 0.0192(6) -0.0006(5) -0.0011(5) -0.0005(5) O6 0.0201(6) 0.0183(6) 0.0197(6) 0.0012(5) 0.0008(5) -0.0018(5) N1 0.0172(7) 0.0170(7) 0.0146(6) 0.0015(5) 0.0004(5) -0.0014(5) N2 0.0230(8) 0.0204(7) 0.0182(7) 0.0028(6) -0.0003(6) 0.0035(6) C1 0.0159(8) 0.0242(9) 0.0212(8) 0.0054(7) 0.0020(7) 0.0007(7) C2 0.0205(9) 0.0235(9) 0.0305(10) 0.0061(8) -0.0009(7) -0.0019(7) C3 0.0189(9) 0.0332(10) 0.0278(10) 0.0153(8) 0.0022(7) -0.0014(8) C4 0.0180(9) 0.0371(11) 0.0192(8) 0.0096(8) 0.0015(7) 0.0033(8) C5 0.0182(8) 0.0286(9) 0.0177(8) 0.0037(7) 0.0014(7) 0.0027(7) C6 0.0166(8) 0.0229(8) 0.0197(8) 0.0047(7) 0.0012(6) 0.0014(7) C7 0.0196(9) 0.0199(8) 0.0195(8) 0.0006(7) 0.0037(7) 0.0009(7) C8 0.0411(13) 0.0284(11) 0.0549(15) -0.0072(10) 0.0092(11) -0.0071(10) C9 0.0252(10) 0.0508(13) 0.0231(10) 0.0064(9) 0.0056(8) -0.0005(9) C10 0.0166(8) 0.0141(7) 0.0163(7) 0.0006(6) 0.0050(6) -0.0007(6) C11 0.0175(8) 0.0183(8) 0.0140(7) -0.0014(6) 0.0037(6) -0.0004(6) C12 0.0203(8) 0.0180(8) 0.0189(8) 0.0027(6) 0.0026(7) 0.0019(7) C13 0.0220(9) 0.0174(8) 0.0216(8) -0.0008(7) 0.0045(7) 0.0000(7) C14 0.0203(8) 0.0196(8) 0.0176(8) -0.0017(6) 0.0035(6) -0.0014(7) C15 0.0161(8) 0.0181(8) 0.0169(8) 0.0003(6) 0.0028(6) -0.0021(6) C16 0.0186(8) 0.0181(8) 0.0166(8) -0.0004(6) 0.0010(6) -0.0038(7) C17 0.0183(8) 0.0257(9) 0.0162(8) 0.0012(7) 0.0000(6) 0.0034(7) C18 0.0380(11) 0.0189(9) 0.0261(10) -0.0013(7) 0.0005(8) 0.0031(8) C19 0.0207(9) 0.0226(8) 0.0143(8) 0.0019(6) -0.0012(6) -0.0009(7) C20 0.0201(9) 0.0237(9) 0.0204(8) 0.0025(7) -0.0020(7) 0.0016(7) C21 0.0369(11) 0.0202(9) 0.0235(9) 0.0062(7) -0.0045(8) 0.0004(8) C22 0.0289(11) 0.0384(11) 0.0253(10) 0.0004(8) 0.0020(8) 0.0148(9) C23 0.0185(8) 0.0191(8) 0.0209(8) -0.0022(7) 0.0022(7) -0.0006(7) C24 0.0399(12) 0.0227(10) 0.0308(10) 0.0013(8) -0.0064(9) -0.0102(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -8 -2 4 0.0548 0 8 4 0.0118 0 6 -13 0.0109 0 -7 10 0.0224 3 -6 -12 0.0367 -3 5 13 0.0176 8 -2 1 0.0418 0 8 6 0.0100 0 -8 -6 0.0277 0 0 19 0.0212 0 -1 -19 0.0201 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Zn1 O3 126.02(6) . . ? O1 Zn1 O5 91.61(6) . . ? O1 Zn1 N1 90.45(6) . . ? O1 Zn1 N2 114.07(6) . . ? O3 Zn1 O5 93.23(5) . . ? O3 Zn1 N1 90.59(5) . . ? O3 Zn1 N2 119.57(6) . . ? O5 Zn1 N1 173.44(5) . . ? O5 Zn1 N2 90.77(6) . . ? N2 Zn1 N1 82.71(6) . . ? O3 Zn2 O3 148.32(7) 2_556 . ? O3 Zn2 O4 83.60(5) . 2_556 ? O3 Zn2 O4 72.24(4) . . ? O3 Zn2 O4 72.24(4) 2_556 2_556 ? O3 Zn2 O4 83.61(4) 2_556 . ? O3 Zn2 O6 97.72(5) 2_556 2_556 ? O3 Zn2 O6 97.72(5) . . ? O3 Zn2 O6 103.49(5) 2_556 . ? O3 Zn2 O6 103.49(5) . 2_556 ? O4 Zn2 O4 80.59(6) 2_556 . ? O6 Zn2 O4 92.14(5) 2_556 2_556 ? O6 Zn2 O4 171.87(5) 2_556 . ? O6 Zn2 O4 92.14(5) . . ? O6 Zn2 O4 171.87(5) . 2_556 ? O6 Zn2 O6 95.33(7) 2_556 . ? C1 O1 Zn1 127.49(12) . . ? C2 O2 C8 123.00(17) . . ? Zn1 O3 Zn2 120.12(6) . . ? C10 O3 Zn1 120.24(10) . . ? C10 O3 Zn2 116.00(10) . . ? C11 O4 Zn2 105.48(10) . . ? C11 O4 C17 117.82(13) . . ? C17 O4 Zn2 133.26(10) . . ? C23 O5 Zn1 131.00(12) . . ? C23 O6 Zn2 119.40(12) . . ? C7 N1 Zn1 110.37(10) . . ? C7 N1 C16 109.19(13) . . ? C16 N1 Zn1 109.96(10) . . ? C19 N1 Zn1 105.09(10) . . ? C19 N1 C7 112.14(14) . . ? C19 N1 C16 110.03(13) . . ? C20 N2 Zn1 108.76(11) . . ? C21 N2 Zn1 106.67(12) . . ? C21 N2 C20 110.40(14) . . ? C22 N2 Zn1 111.67(12) . . ? C22 N2 C20 110.40(16) . . ? C22 N2 C21 108.88(16) . . ? O1 C1 C2 120.95(18) . . ? O1 C1 C6 122.69(16) . . ? C6 C1 C2 116.36(17) . . ? O2 C2 C1 124.99(19) . . ? O2 C2 C3 114.44(17) . . ? C3 C2 C1 120.57(19) . . ? C2 C3 H3 118.9 . . ? C2 C3 C4 122.24(18) . . ? C4 C3 H3 118.9 . . ? C3 C4 C9 121.19(19) . . ? C5 C4 C3 117.63(18) . . ? C5 C4 C9 121.2(2) . . ? C4 C5 H5 119.3 . . ? C4 C5 C6 121.34(18) . . ? C6 C5 H5 119.3 . . ? C1 C6 C7 119.75(16) . . ? C5 C6 C1 121.52(17) . . ? C5 C6 C7 118.61(17) . . ? N1 C7 C6 114.30(15) . . ? N1 C7 H7A 108.7 . . ? N1 C7 H7B 108.7 . . ? C6 C7 H7A 108.7 . . ? C6 C7 H7B 108.7 . . ? H7A C7 H7B 107.6 . . ? O2 C8 H8A 109.5 . . ? O2 C8 H8B 109.5 . . ? O2 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C4 C9 H9A 109.5 . . ? C4 C9 H9B 109.5 . . ? C4 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? O3 C10 C11 119.02(15) . . ? O3 C10 C15 121.95(15) . . ? C15 C10 C11 118.97(15) . . ? O4 C11 C10 113.44(15) . . ? O4 C11 C12 125.50(16) . . ? C12 C11 C10 120.99(16) . . ? C11 C12 H12 119.9 . . ? C11 C12 C13 120.14(16) . . ? C13 C12 H12 119.9 . . ? C12 C13 C18 120.77(16) . . ? C14 C13 C12 118.60(16) . . ? C14 C13 C18 120.63(16) . . ? C13 C14 H14 119.1 . . ? C13 C14 C15 121.72(16) . . ? C15 C14 H14 119.1 . . ? C10 C15 C14 119.43(16) . . ? C10 C15 C16 119.46(15) . . ? C14 C15 C16 121.07(15) . . ? N1 C16 C15 112.07(14) . . ? N1 C16 H16A 109.2 . . ? N1 C16 H16B 109.2 . . ? C15 C16 H16A 109.2 . . ? C15 C16 H16B 109.2 . . ? H16A C16 H16B 107.9 . . ? O4 C17 H17A 109.5 . . ? O4 C17 H17B 109.5 . . ? O4 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C13 C18 H18A 109.5 . . ? C13 C18 H18B 109.5 . . ? C13 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N1 C19 H19A 109.5 . . ? N1 C19 H19B 109.5 . . ? N1 C19 C20 110.80(14) . . ? H19A C19 H19B 108.1 . . ? C20 C19 H19A 109.5 . . ? C20 C19 H19B 109.5 . . ? N2 C20 C19 110.95(15) . . ? N2 C20 H20A 109.4 . . ? N2 C20 H20B 109.4 . . ? C19 C20 H20A 109.4 . . ? C19 C20 H20B 109.4 . . ? H20A C20 H20B 108.0 . . ? N2 C21 H21A 109.5 . . ? N2 C21 H21B 109.5 . . ? N2 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? N2 C22 H22A 109.5 . . ? N2 C22 H22B 109.5 . . ? N2 C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? O5 C23 O6 126.44(17) . . ? O5 C23 C24 116.90(17) . . ? O6 C23 C24 116.65(16) . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O1 1.9302(14) . ? Zn1 O3 1.9849(12) . ? Zn1 O5 2.0729(13) . ? Zn1 N1 2.2067(14) . ? Zn1 N2 2.1253(15) . ? Zn2 O3 2.0068(12) . ? Zn2 O3 2.0068(12) 2_556 ? Zn2 O4 2.3899(12) . ? Zn2 O4 2.3898(12) 2_556 ? Zn2 O6 2.0092(13) 2_556 ? Zn2 O6 2.0092(13) . ? O1 C1 1.325(2) . ? O2 C2 1.378(3) . ? O2 C8 1.410(3) . ? O3 C10 1.356(2) . ? O4 C11 1.375(2) . ? O4 C17 1.438(2) . ? O5 C23 1.258(2) . ? O6 C23 1.263(2) . ? N1 C7 1.488(2) . ? N1 C16 1.492(2) . ? N1 C19 1.475(2) . ? N2 C20 1.489(2) . ? N2 C21 1.480(2) . ? N2 C22 1.479(2) . ? C1 C2 1.426(3) . ? C1 C6 1.408(3) . ? C2 C3 1.392(3) . ? C3 H3 0.9500 . ? C3 C4 1.393(3) . ? C4 C5 1.386(3) . ? C4 C9 1.512(3) . ? C5 H5 0.9500 . ? C5 C6 1.404(3) . ? C6 C7 1.509(2) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C11 1.403(2) . ? C10 C15 1.394(2) . ? C11 C12 1.386(2) . ? C12 H12 0.9500 . ? C12 C13 1.400(3) . ? C13 C14 1.388(3) . ? C13 C18 1.508(2) . ? C14 H14 0.9500 . ? C14 C15 1.396(2) . ? C15 C16 1.498(2) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C19 C20 1.521(3) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 C24 1.513(3) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Zn1 O1 C1 C2 139.62(15) . . . . ? Zn1 O1 C1 C6 -41.3(2) . . . . ? Zn1 O3 C10 C11 130.55(13) . . . . ? Zn1 O3 C10 C15 -52.3(2) . . . . ? Zn1 O5 C23 O6 -36.0(3) . . . . ? Zn1 O5 C23 C24 145.24(15) . . . . ? Zn1 N1 C7 C6 -60.57(16) . . . . ? Zn1 N1 C16 C15 -62.16(16) . . . . ? Zn1 N1 C19 C20 -42.05(16) . . . . ? Zn1 N2 C20 C19 -34.60(17) . . . . ? Zn2 O3 C10 C11 -27.96(19) . . . . ? Zn2 O3 C10 C15 149.15(13) . . . . ? Zn2 O4 C11 C10 26.24(16) . . . . ? Zn2 O4 C11 C12 -150.59(15) . . . . ? Zn2 O6 C23 O5 -23.7(2) . . . . ? Zn2 O6 C23 C24 155.10(14) . . . . ? O1 C1 C2 O2 -6.4(3) . . . . ? O1 C1 C2 C3 173.31(17) . . . . ? O1 C1 C6 C5 -173.70(17) . . . . ? O1 C1 C6 C7 2.3(3) . . . . ? O2 C2 C3 C4 -178.55(18) . . . . ? O3 C10 C11 O4 -3.7(2) . . . . ? O3 C10 C11 C12 173.33(16) . . . . ? O3 C10 C15 C14 -173.56(16) . . . . ? O3 C10 C15 C16 4.3(3) . . . . ? O4 C11 C12 C13 177.51(16) . . . . ? N1 C19 C20 N2 53.50(19) . . . . ? C1 C2 C3 C4 1.7(3) . . . . ? C1 C6 C7 N1 53.2(2) . . . . ? C2 C1 C6 C5 5.5(3) . . . . ? C2 C1 C6 C7 -178.57(16) . . . . ? C2 C3 C4 C5 3.1(3) . . . . ? C2 C3 C4 C9 -176.45(18) . . . . ? C3 C4 C5 C6 -3.5(3) . . . . ? C4 C5 C6 C1 -0.8(3) . . . . ? C4 C5 C6 C7 -176.84(17) . . . . ? C5 C6 C7 N1 -130.73(17) . . . . ? C6 C1 C2 O2 174.42(18) . . . . ? C6 C1 C2 C3 -5.9(3) . . . . ? C7 N1 C16 C15 59.08(18) . . . . ? C7 N1 C19 C20 -161.98(15) . . . . ? C8 O2 C2 C1 11.0(3) . . . . ? C8 O2 C2 C3 -168.7(2) . . . . ? C9 C4 C5 C6 176.01(18) . . . . ? C10 C11 C12 C13 0.9(3) . . . . ? C10 C15 C16 N1 59.2(2) . . . . ? C11 C10 C15 C14 3.6(3) . . . . ? C11 C10 C15 C16 -178.56(15) . . . . ? C11 C12 C13 C14 2.3(3) . . . . ? C11 C12 C13 C18 -177.09(18) . . . . ? C12 C13 C14 C15 -2.6(3) . . . . ? C13 C14 C15 C10 -0.3(3) . . . . ? C13 C14 C15 C16 -178.17(16) . . . . ? C14 C15 C16 N1 -122.95(17) . . . . ? C15 C10 C11 O4 179.13(15) . . . . ? C15 C10 C11 C12 -3.9(3) . . . . ? C16 N1 C7 C6 178.44(14) . . . . ? C16 N1 C19 C20 76.29(18) . . . . ? C17 O4 C11 C10 -171.92(14) . . . . ? C17 O4 C11 C12 11.2(2) . . . . ? C18 C13 C14 C15 176.78(18) . . . . ? C19 N1 C7 C6 56.23(19) . . . . ? C19 N1 C16 C15 -177.45(14) . . . . ? C21 N2 C20 C19 82.11(18) . . . . ? C22 N2 C20 C19 -157.45(16) . . . . ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z -8.2320 -1.6029 4.0860 0.9303 -0.3295 -0.1610 -0.1345 8.0026 3.6604 -0.2902 0.1021 -0.9515 0.2409 5.9927 -12.8462 -0.0673 0.8595 -0.5068 0.3698 -6.8455 10.1711 0.0587 -0.7511 0.6576 3.2224 -5.8574 -11.5841 -0.0318 0.3966 0.9174 -3.2801 5.0556 13.4800 0.0416 -0.5207 -0.8527 8.0315 -2.3927 0.9326 -0.8380 -0.0663 0.5416 0.4742 7.6838 6.1563 -0.3786 -0.0292 -0.9251 -0.1645 -7.7164 -6.0738 0.3438 0.0265 0.9387 -0.0669 0.1543 18.8866 -0.2259 -0.9403 -0.2544 0.3818 -1.0320 -18.7762 0.2177 0.9060 0.3630