#------------------------------------------------------------------------------ #$Date: 2026-06-28 02:04:10 +0100 (Sun, 28 Jun 2026) $ #$Revision: 306672 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/44/7064459.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_7064459 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 Mg0.74 N4 O12 Zn2.26' _chemical_formula_sum 'C48 H66 Mg0.74 N4 O12 Zn2.26' _chemical_formula_weight 1056.68 _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 95.0080(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.0587(2) _cell_length_b 12.5083(2) _cell_length_c 29.3098(4) _cell_measurement_reflns_used 22382 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 45.0680 _cell_measurement_theta_min 2.5590 _cell_volume 4769.25(12) _computing_cell_refinement 'CrysAlisPro 1.171.43.115a (Rigaku OD, 2024)' _computing_data_collection 'CrysAlisPro system (CCD 43.115a 64-bit (release 15-03-2024))' _computing_data_reduction 'CrysAlisPro 1.171.43.115a (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 1.000 _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 -73.00 5.00 0.50 26.67 -- -41.61 98.00 99.00 156 2 \w -27.00 75.00 0.50 26.67 -- 42.86 -98.00 -8.00 204 3 \w -42.00 -16.00 0.50 26.67 -- -41.61 -83.00 7.54 52 4 \w 28.00 114.00 0.50 26.67 -- 42.86 57.00 60.00 172 5 \w 31.00 116.00 0.50 26.67 -- 42.86 37.00 0.00 170 6 \w 20.00 115.00 0.50 26.67 -- 42.86 77.00 90.00 190 7 \w 23.00 115.00 0.50 26.67 -- 42.86 70.00 136.47 184 8 \w -30.00 26.00 0.50 26.67 -- 42.86 -37.00 -90.00 112 9 \w -28.00 52.00 0.50 26.67 -- 42.86 -57.00 30.00 160 10 \w 39.00 115.00 0.50 26.67 -- 42.86-178.00-180.00 152 11 \w -28.00 20.00 0.50 26.67 -- 42.86 -57.00 -90.00 96 12 \w 53.00 114.00 0.50 26.67 -- 42.86 57.00-180.00 122 13 \w -31.00 8.00 0.50 26.67 -- 42.86 -19.00 30.00 78 14 \w -28.00 4.00 0.50 26.67 -- 42.86 -19.00-180.00 64 ; _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 -0.0382262000 _diffrn_orient_matrix_UB_12 0.0374910000 _diffrn_orient_matrix_UB_13 0.0049944000 _diffrn_orient_matrix_UB_21 0.0215814000 _diffrn_orient_matrix_UB_22 0.0382072000 _diffrn_orient_matrix_UB_23 -0.0142697000 _diffrn_orient_matrix_UB_31 -0.0323002000 _diffrn_orient_matrix_UB_32 -0.0187952000 _diffrn_orient_matrix_UB_33 -0.0190141000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0543 _diffrn_reflns_av_unetI/netI 0.0269 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_number 58203 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.507 _diffrn_reflns_theta_min 2.259 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 1.209 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.66076 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.115a (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 1.472 _exptl_crystal_description prism _exptl_crystal_F_000 2219 _exptl_crystal_size_max 0.281 _exptl_crystal_size_mid 0.061 _exptl_crystal_size_min 0.049 _refine_diff_density_max 0.442 _refine_diff_density_min -0.469 _refine_diff_density_rms 0.062 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 311 _refine_ls_number_reflns 7287 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.042 _refine_ls_R_factor_all 0.0364 _refine_ls_R_factor_gt 0.0283 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+4.2500P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0671 _refine_ls_wR_factor_ref 0.0698 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6269 _reflns_number_total 7287 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6nj01550f2.cif _cod_data_source_block cv-303 _cod_database_code 7064459 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula C26H36MgN2O8Zn _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 0.943 _shelx_estimated_absorpt_t_min 0.728 _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. Shared sites {Zn2, Mg1} 3. Uiso/Uaniso restraints and constraints Uanis(Zn2) = Uanis(Mg1) 4. Others Sof(Mg1)=0.5*(1-FVAR(2)) Sof(Zn2)=0.5*FVAR(2) 5.a Secondary CH2 refined with riding coordinates: C7(H7A,H7B), C16(H16A,H16B), C19(H19A,H19B), C20(H20A,H20B) 5.b Aromatic/amide H refined with riding coordinates: C3(H3), C5(H5), C12(H12), C14(H14) 5.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-303_a.res in I2/a cv-303.res created by SHELXL-2018/3 at 08:58:31 on 09-Jun-2026 REM Old TITL cv-303_a.res in I2/a REM SHELXT solution in I2/a: R1 0.091, Rweak 0.004, Alpha 0.033 REM 0.441 for 232 systematic absences, Orientation as input REM Formula found by SHELXT: C48 Mg N6 O10 Zn2 CELL 0.71073 13.0587 12.5083 29.3098 90 95.008 90 ZERR 4 0.0002 0.0002 0.0004 0 0.001 0 LATT 2 SYMM 0.5-X,+Y,-Z SFAC C H Mg N O Zn UNIT 192 264 2.97 16 48 9.03 EADP Zn2 Mg1 EXYZ Zn2 Mg1 L.S. 8 0 0 PLAN 1 SIZE 0.049 0.061 0.281 TEMP -173 CONF BOND list 4 MORE -1 BOND $H fmap 2 53 acta REM REM REM WGHT 0.032100 4.250000 FVAR 0.18682 0.25646 ZN1 6 0.310383 0.328514 0.390011 11.00000 0.01423 0.01137 = 0.00869 -0.00179 -0.00141 0.00086 PART 3 ZN2 6 0.250000 0.396755 0.500000 20.50000 0.01318 0.01187 = 0.00702 0.00000 0.00017 0.00000 PART 4 MG1 3 0.250000 0.396755 0.500000 -20.50000 0.01318 0.01187 = 0.00702 0.00000 0.00017 0.00000 PART 0 O1 5 0.446671 0.305101 0.371583 11.00000 0.01778 0.02500 = 0.01736 0.00372 0.00219 0.00654 O2 5 0.574681 0.147018 0.331490 11.00000 0.03929 0.02535 = 0.03758 -0.00045 0.00723 0.01531 O3 5 0.268848 0.436283 0.434175 11.00000 0.01724 0.00910 = 0.00947 -0.00026 0.00126 -0.00090 O4 5 0.363809 0.536489 0.502871 11.00000 0.01649 0.01292 = 0.00840 0.00069 -0.00148 -0.00138 O5 5 0.138110 0.288650 0.493374 11.00000 0.01578 0.01401 = 0.01342 0.00157 -0.00071 -0.00095 O6 5 0.170938 0.208092 0.561497 11.00000 0.02570 0.01351 = 0.01277 -0.00044 -0.00262 -0.00131 N1 4 0.279414 0.444114 0.333014 11.00000 0.01219 0.01357 = 0.00907 -0.00248 -0.00128 0.00059 N2 4 0.193734 0.239697 0.351822 11.00000 0.01998 0.01556 = 0.01237 -0.00203 -0.00185 -0.00296 C1 1 0.478552 0.318416 0.330445 11.00000 0.01305 0.01793 = 0.01689 -0.00391 0.00001 0.00001 C2 1 0.545281 0.243154 0.311647 11.00000 0.01614 0.01888 = 0.02433 -0.00689 -0.00153 0.00234 C3 1 0.586629 0.263953 0.270543 11.00000 0.01498 0.02894 = 0.02393 -0.01544 -0.00029 0.00125 AFIX 43 H3 2 0.632430 0.213273 0.259304 11.00000 -1.20000 AFIX 0 C4 1 0.563669 0.355985 0.245185 11.00000 0.01504 0.03365 = 0.01394 -0.00988 -0.00044 -0.00270 C5 1 0.492771 0.426007 0.261147 11.00000 0.01533 0.02584 = 0.01282 -0.00387 -0.00050 -0.00290 AFIX 43 H5 2 0.472701 0.487533 0.243580 11.00000 -1.20000 AFIX 0 C6 1 0.450099 0.407900 0.302658 11.00000 0.01352 0.01809 = 0.01314 -0.00452 -0.00001 -0.00066 C7 1 0.377545 0.489375 0.319390 11.00000 0.01580 0.01532 = 0.01358 -0.00107 0.00176 -0.00056 AFIX 23 H7A 2 0.412592 0.527204 0.346018 11.00000 -1.20000 H7B 2 0.361590 0.542838 0.294892 11.00000 -1.20000 AFIX 0 C8 1 0.554849 0.119061 0.376413 11.00000 0.03727 0.02299 = 0.05089 0.00851 0.00642 0.00853 AFIX 137 H8A 2 0.480426 0.115681 0.378496 11.00000 -1.50000 H8B 2 0.584893 0.172930 0.397870 11.00000 -1.50000 H8C 2 0.585424 0.049114 0.384139 11.00000 -1.50000 AFIX 0 C9 1 0.614989 0.379518 0.202013 11.00000 0.02194 0.05115 = 0.01737 -0.00876 0.00565 -0.00075 AFIX 137 H9A 2 0.605526 0.318635 0.181024 11.00000 -1.50000 H9B 2 0.688592 0.391642 0.209774 11.00000 -1.50000 H9C 2 0.584120 0.443534 0.187252 11.00000 -1.50000 AFIX 0 C10 1 0.291247 0.540722 0.427882 11.00000 0.01220 0.01022 = 0.01153 -0.00036 0.00294 0.00027 C11 1 0.340228 0.598538 0.464556 11.00000 0.01284 0.01248 = 0.00935 0.00090 0.00144 0.00065 C12 1 0.354867 0.707750 0.461810 11.00000 0.01697 0.01370 = 0.01204 -0.00155 0.00002 -0.00220 AFIX 43 H12 2 0.386745 0.745717 0.487295 11.00000 -1.20000 AFIX 0 C13 1 0.322511 0.762330 0.421283 11.00000 0.01750 0.01127 = 0.01562 0.00054 0.00179 -0.00082 C14 1 0.278567 0.704075 0.384310 11.00000 0.01679 0.01350 = 0.01191 0.00231 0.00108 0.00086 AFIX 43 H14 2 0.258503 0.740106 0.356422 11.00000 -1.20000 AFIX 0 C15 1 0.263084 0.593952 0.387029 11.00000 0.01293 0.01272 = 0.00968 -0.00074 0.00090 0.00074 C16 1 0.212859 0.532463 0.347216 11.00000 0.01440 0.01380 = 0.01091 -0.00073 -0.00068 0.00320 AFIX 23 H16A 2 0.147012 0.502398 0.355706 11.00000 -1.20000 H16B 2 0.197393 0.581650 0.321057 11.00000 -1.20000 AFIX 0 C17 1 0.429563 0.582549 0.539803 11.00000 0.01454 0.02114 = 0.01131 -0.00073 -0.00278 -0.00265 AFIX 137 H17A 2 0.394312 0.642864 0.552945 11.00000 -1.50000 H17B 2 0.493316 0.607706 0.528069 11.00000 -1.50000 H17C 2 0.445755 0.528386 0.563498 11.00000 -1.50000 AFIX 0 C18 1 0.333305 0.881998 0.418159 11.00000 0.03255 0.01244 = 0.02079 0.00143 -0.00232 -0.00293 AFIX 137 H18A 2 0.309900 0.915200 0.445696 11.00000 -1.50000 H18B 2 0.291477 0.908232 0.391077 11.00000 -1.50000 H18C 2 0.405556 0.900381 0.415672 11.00000 -1.50000 AFIX 0 C19 1 0.224621 0.381678 0.295750 11.00000 0.01730 0.01689 = 0.00956 -0.00178 -0.00321 0.00076 AFIX 23 H19A 2 0.274655 0.338607 0.280093 11.00000 -1.20000 H19B 2 0.189710 0.430980 0.272989 11.00000 -1.20000 AFIX 0 C20 1 0.145615 0.308033 0.314534 11.00000 0.01597 0.01884 = 0.01486 -0.00233 -0.00362 -0.00097 AFIX 23 H20A 2 0.090349 0.351459 0.326377 11.00000 -1.20000 H20B 2 0.114237 0.262218 0.289552 11.00000 -1.20000 AFIX 0 C21 1 0.244610 0.146087 0.332592 11.00000 0.03411 0.01597 = 0.01859 -0.00538 -0.00591 0.00133 AFIX 137 H21A 2 0.296241 0.170713 0.312637 11.00000 -1.50000 H21B 2 0.193151 0.102420 0.314810 11.00000 -1.50000 H21C 2 0.278086 0.103216 0.357610 11.00000 -1.50000 AFIX 0 C22 1 0.115555 0.201637 0.381498 11.00000 0.02492 0.03061 = 0.02131 0.00170 -0.00068 -0.01205 AFIX 137 H22A 2 0.148461 0.156428 0.405852 11.00000 -1.50000 H22B 2 0.063228 0.160115 0.363196 11.00000 -1.50000 H22C 2 0.083091 0.263107 0.395140 11.00000 -1.50000 AFIX 0 C23 1 0.133916 0.210873 0.520440 11.00000 0.01463 0.01249 = 0.01522 -0.00089 -0.00024 -0.00021 C24 1 0.081515 0.110468 0.501833 11.00000 0.03664 0.01690 = 0.02260 0.00052 -0.00900 -0.00839 AFIX 137 H24A 2 0.035246 0.128116 0.474745 11.00000 -1.50000 H24B 2 0.041848 0.078816 0.525301 11.00000 -1.50000 H24C 2 0.133426 0.059276 0.493372 11.00000 -1.50000 AFIX 0 HKLF 4 REM cv-303_a.res in I2/a REM wR2 = 0.0698, GooF = S = 1.042, Restrained GooF = 1.042 for all data REM R1 = 0.0283 for 6269 Fo > 4sig(Fo) and 0.0364 for all 7287 data REM 311 parameters refined using 0 restraints END WGHT 0.0321 4.2498 REM Highest difference peak 0.442, deepest hole -0.469, 1-sigma level 0.062 Q1 1 0.3754 0.3227 0.3801 11.00000 0.05 0.44 ; _shelx_res_checksum 91177 _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 1.502 _oxdiff_exptl_absorpt_empirical_full_min 0.627 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 0.31038(2) 0.32851(2) 0.39001(2) 0.01157(4) Uani 1 1 d . . . . . Zn2 Zn 0.250000 0.39676(3) 0.500000 0.01073(14) Uani 0.2565(19) 2 d S T P A 3 Mg1 Mg 0.250000 0.39676(3) 0.500000 0.01073(14) Uani 0.7435(19) 2 d S T P A 4 O1 O 0.44667(8) 0.30510(8) 0.37158(3) 0.0200(2) Uani 1 1 d . . . . . O2 O 0.57468(10) 0.14702(10) 0.33149(4) 0.0338(3) Uani 1 1 d . . . . . O3 O 0.26885(7) 0.43628(7) 0.43418(3) 0.01193(17) Uani 1 1 d . . . . . O4 O 0.36381(7) 0.53649(7) 0.50287(3) 0.01275(17) Uani 1 1 d . . . . . O5 O 0.13811(7) 0.28865(7) 0.49337(3) 0.01452(17) Uani 1 1 d . . . . . O6 O 0.17094(8) 0.20809(8) 0.56150(3) 0.01758(19) Uani 1 1 d . . . . . N1 N 0.27941(8) 0.44411(8) 0.33301(3) 0.01174(19) Uani 1 1 d . . . . . N2 N 0.19373(9) 0.23970(9) 0.35182(4) 0.0162(2) Uani 1 1 d . . . . . C1 C 0.47855(10) 0.31842(11) 0.33044(5) 0.0160(2) Uani 1 1 d . . . . . C2 C 0.54528(11) 0.24315(11) 0.31165(5) 0.0200(3) Uani 1 1 d . . . . . C3 C 0.58663(11) 0.26395(12) 0.27054(5) 0.0227(3) Uani 1 1 d . . . . . H3 H 0.632430 0.213273 0.259304 0.027 Uiso 1 1 calc R U . . . C4 C 0.56367(11) 0.35599(13) 0.24519(5) 0.0210(3) Uani 1 1 d . . . . . C5 C 0.49277(10) 0.42601(12) 0.26115(4) 0.0181(3) Uani 1 1 d . . . . . H5 H 0.472701 0.487533 0.243580 0.022 Uiso 1 1 calc R U . . . C6 C 0.45010(10) 0.40790(11) 0.30266(4) 0.0150(2) Uani 1 1 d . . . . . C7 C 0.37755(10) 0.48937(10) 0.31939(4) 0.0149(2) Uani 1 1 d . . . . . H7A H 0.412592 0.527204 0.346018 0.018 Uiso 1 1 calc R U . . . H7B H 0.361590 0.542838 0.294892 0.018 Uiso 1 1 calc R U . . . C8 C 0.55485(15) 0.11906(14) 0.37641(7) 0.0369(4) Uani 1 1 d . . . . . H8A H 0.480426 0.115681 0.378496 0.055 Uiso 1 1 calc R U . . . H8B H 0.584893 0.172930 0.397870 0.055 Uiso 1 1 calc R U . . . H8C H 0.585424 0.049114 0.384139 0.055 Uiso 1 1 calc R U . . . C9 C 0.61499(13) 0.37952(16) 0.20201(5) 0.0299(4) Uani 1 1 d . . . . . H9A H 0.605526 0.318635 0.181024 0.045 Uiso 1 1 calc R U . . . H9B H 0.688592 0.391642 0.209774 0.045 Uiso 1 1 calc R U . . . H9C H 0.584120 0.443534 0.187252 0.045 Uiso 1 1 calc R U . . . C10 C 0.29125(9) 0.54072(9) 0.42788(4) 0.0112(2) Uani 1 1 d . . . . . C11 C 0.34023(10) 0.59854(10) 0.46456(4) 0.0115(2) Uani 1 1 d . . . . . C12 C 0.35487(10) 0.70775(10) 0.46181(4) 0.0143(2) Uani 1 1 d . . . . . H12 H 0.386745 0.745717 0.487295 0.017 Uiso 1 1 calc R U . . . C13 C 0.32251(10) 0.76233(10) 0.42128(4) 0.0148(2) Uani 1 1 d . . . . . C14 C 0.27857(10) 0.70408(10) 0.38431(4) 0.0141(2) Uani 1 1 d . . . . . H14 H 0.258503 0.740106 0.356422 0.017 Uiso 1 1 calc R U . . . C15 C 0.26308(10) 0.59395(10) 0.38703(4) 0.0118(2) Uani 1 1 d . . . . . C16 C 0.21286(10) 0.53246(10) 0.34722(4) 0.0131(2) Uani 1 1 d . . . . . H16A H 0.147012 0.502398 0.355706 0.016 Uiso 1 1 calc R U . . . H16B H 0.197393 0.581650 0.321057 0.016 Uiso 1 1 calc R U . . . C17 C 0.42956(10) 0.58255(11) 0.53980(4) 0.0159(2) Uani 1 1 d . . . . . H17A H 0.394312 0.642864 0.552945 0.024 Uiso 1 1 calc R U . . . H17B H 0.493316 0.607706 0.528069 0.024 Uiso 1 1 calc R U . . . H17C H 0.445755 0.528386 0.563498 0.024 Uiso 1 1 calc R U . . . C18 C 0.33330(13) 0.88200(11) 0.41816(5) 0.0222(3) Uani 1 1 d . . . . . H18A H 0.309900 0.915200 0.445696 0.033 Uiso 1 1 calc R U . . . H18B H 0.291477 0.908232 0.391077 0.033 Uiso 1 1 calc R U . . . H18C H 0.405556 0.900381 0.415672 0.033 Uiso 1 1 calc R U . . . C19 C 0.22462(10) 0.38168(10) 0.29575(4) 0.0148(2) Uani 1 1 d . . . . . H19A H 0.274655 0.338607 0.280093 0.018 Uiso 1 1 calc R U . . . H19B H 0.189710 0.430980 0.272989 0.018 Uiso 1 1 calc R U . . . C20 C 0.14562(11) 0.30803(11) 0.31453(4) 0.0168(2) Uani 1 1 d . . . . . H20A H 0.090349 0.351459 0.326377 0.020 Uiso 1 1 calc R U . . . H20B H 0.114237 0.262218 0.289552 0.020 Uiso 1 1 calc R U . . . C21 C 0.24461(13) 0.14609(11) 0.33259(5) 0.0234(3) Uani 1 1 d . . . . . H21A H 0.296241 0.170713 0.312637 0.035 Uiso 1 1 calc R U . . . H21B H 0.193151 0.102420 0.314810 0.035 Uiso 1 1 calc R U . . . H21C H 0.278086 0.103216 0.357610 0.035 Uiso 1 1 calc R U . . . C22 C 0.11555(13) 0.20164(13) 0.38150(5) 0.0258(3) Uani 1 1 d . . . . . H22A H 0.148461 0.156428 0.405852 0.039 Uiso 1 1 calc R U . . . H22B H 0.063228 0.160115 0.363196 0.039 Uiso 1 1 calc R U . . . H22C H 0.083091 0.263107 0.395140 0.039 Uiso 1 1 calc R U . . . C23 C 0.13392(10) 0.21087(10) 0.52044(4) 0.0142(2) Uani 1 1 d . . . . . C24 C 0.08152(13) 0.11047(12) 0.50183(5) 0.0261(3) Uani 1 1 d . . . . . H24A H 0.035246 0.128116 0.474745 0.039 Uiso 1 1 calc R U . . . H24B H 0.041848 0.078816 0.525301 0.039 Uiso 1 1 calc R U . . . H24C H 0.133426 0.059276 0.493372 0.039 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 0.01423(7) 0.01137(7) 0.00869(7) -0.00179(5) -0.00141(5) 0.00086(5) Zn2 0.0132(2) 0.0119(2) 0.00702(19) 0.000 0.00017(13) 0.000 Mg1 0.0132(2) 0.0119(2) 0.00702(19) 0.000 0.00017(13) 0.000 O1 0.0178(5) 0.0250(5) 0.0174(4) 0.0037(4) 0.0022(4) 0.0065(4) O2 0.0393(7) 0.0254(6) 0.0376(7) -0.0005(5) 0.0072(5) 0.0153(5) O3 0.0172(4) 0.0091(4) 0.0095(4) -0.0003(3) 0.0013(3) -0.0009(3) O4 0.0165(4) 0.0129(4) 0.0084(4) 0.0007(3) -0.0015(3) -0.0014(3) O5 0.0158(4) 0.0140(4) 0.0134(4) 0.0016(3) -0.0007(3) -0.0010(3) O6 0.0257(5) 0.0135(4) 0.0128(4) -0.0004(3) -0.0026(4) -0.0013(4) N1 0.0122(5) 0.0136(5) 0.0091(4) -0.0025(4) -0.0013(4) 0.0006(4) N2 0.0200(6) 0.0156(5) 0.0124(5) -0.0020(4) -0.0019(4) -0.0030(4) C1 0.0131(6) 0.0179(6) 0.0169(6) -0.0039(5) 0.0000(4) 0.0000(5) C2 0.0161(6) 0.0189(6) 0.0243(6) -0.0069(5) -0.0015(5) 0.0023(5) C3 0.0150(6) 0.0289(7) 0.0239(7) -0.0154(6) -0.0003(5) 0.0013(5) C4 0.0150(6) 0.0336(8) 0.0139(6) -0.0099(5) -0.0004(5) -0.0027(5) C5 0.0153(6) 0.0258(7) 0.0128(5) -0.0039(5) -0.0005(5) -0.0029(5) C6 0.0135(6) 0.0181(6) 0.0131(5) -0.0045(4) 0.0000(4) -0.0007(5) C7 0.0158(6) 0.0153(6) 0.0136(5) -0.0011(4) 0.0018(4) -0.0006(5) C8 0.0373(10) 0.0230(8) 0.0509(11) 0.0085(7) 0.0064(8) 0.0085(7) C9 0.0219(7) 0.0512(10) 0.0174(6) -0.0088(7) 0.0057(6) -0.0007(7) C10 0.0122(5) 0.0102(5) 0.0115(5) -0.0004(4) 0.0029(4) 0.0003(4) C11 0.0128(5) 0.0125(5) 0.0093(5) 0.0009(4) 0.0014(4) 0.0006(4) C12 0.0170(6) 0.0137(5) 0.0120(5) -0.0016(4) 0.0000(4) -0.0022(4) C13 0.0175(6) 0.0113(5) 0.0156(5) 0.0005(4) 0.0018(5) -0.0008(4) C14 0.0168(6) 0.0135(5) 0.0119(5) 0.0023(4) 0.0011(4) 0.0009(4) C15 0.0129(6) 0.0127(5) 0.0097(5) -0.0007(4) 0.0009(4) 0.0007(4) C16 0.0144(6) 0.0138(5) 0.0109(5) -0.0007(4) -0.0007(4) 0.0032(4) C17 0.0145(6) 0.0211(6) 0.0113(5) -0.0007(4) -0.0028(4) -0.0027(5) C18 0.0325(8) 0.0124(6) 0.0208(6) 0.0014(5) -0.0023(6) -0.0029(5) C19 0.0173(6) 0.0169(6) 0.0096(5) -0.0018(4) -0.0032(4) 0.0008(5) C20 0.0160(6) 0.0188(6) 0.0149(6) -0.0023(5) -0.0036(5) -0.0010(5) C21 0.0341(8) 0.0160(6) 0.0186(6) -0.0054(5) -0.0059(6) 0.0013(6) C22 0.0249(8) 0.0306(8) 0.0213(7) 0.0017(6) -0.0007(6) -0.0120(6) C23 0.0146(6) 0.0125(5) 0.0152(5) -0.0009(4) -0.0002(4) -0.0002(4) C24 0.0366(9) 0.0169(6) 0.0226(7) 0.0005(5) -0.0090(6) -0.0084(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 '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 -17 -3 -11 0.1173 18 0 0 0.1400 0 11 33 0.0362 2 -11 -32 0.0172 11 -11 -22 0.0737 5 9 33 0.0642 0 15 -23 0.0282 1 -14 26 0.0212 -10 -11 -21 0.0772 0 0 41 0.0265 -1 0 -41 0.0212 -15 -10 5 0.1065 11 -4 -34 0.0678 1 -17 -9 0.0167 -1 17 10 0.0383 -1 14 -26 0.0271 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 126.87(4) . . ? O1 Zn1 O6 91.46(4) . 2_556 ? O1 Zn1 N1 90.01(4) . . ? O1 Zn1 N2 114.23(4) . . ? O3 Zn1 O6 93.97(4) . 2_556 ? O3 Zn1 N1 90.36(4) . . ? O3 Zn1 N2 118.46(4) . . ? O6 Zn1 N1 173.32(4) 2_556 . ? O6 Zn1 N2 90.99(4) 2_556 . ? N2 Zn1 N1 82.47(4) . . ? O3 Zn2 O3 151.77(5) 2_556 . ? O3 Zn2 O4 73.54(3) 2_556 2_556 ? O3 Zn2 O4 84.91(3) . 2_556 ? O3 Zn2 O4 84.91(3) 2_556 . ? O3 Zn2 O4 73.54(3) . . ? O4 Zn2 O4 80.56(5) 2_556 . ? O5 Zn2 O3 102.84(4) . . ? O5 Zn2 O3 96.29(4) 2_556 . ? O5 Zn2 O3 102.84(4) 2_556 2_556 ? O5 Zn2 O3 96.29(4) . 2_556 ? O5 Zn2 O4 92.66(4) . 2_556 ? O5 Zn2 O4 172.51(4) . . ? O5 Zn2 O4 172.50(4) 2_556 2_556 ? O5 Zn2 O4 92.66(4) 2_556 . ? O5 Zn2 O5 94.28(6) . 2_556 ? O3 Mg1 O3 151.77(5) 2_556 . ? O3 Mg1 O4 73.54(3) . . ? O3 Mg1 O4 84.91(3) . 2_556 ? O3 Mg1 O4 73.54(3) 2_556 2_556 ? O3 Mg1 O4 84.91(3) 2_556 . ? O3 Mg1 C10 126.54(4) . 2_556 ? O3 Mg1 C10 25.56(3) 2_556 2_556 ? O3 Mg1 C10 126.54(4) 2_556 . ? O3 Mg1 C10 25.56(3) . . ? O3 Mg1 C23 83.60(4) . 2_556 ? O3 Mg1 C23 83.60(4) 2_556 . ? O3 Mg1 C23 120.46(4) 2_556 2_556 ? O3 Mg1 C23 120.46(4) . . ? O4 Mg1 O4 80.56(5) 2_556 . ? O4 Mg1 C10 51.98(3) 2_556 2_556 ? O4 Mg1 C10 69.90(3) 2_556 . ? O4 Mg1 C10 69.90(3) . 2_556 ? O4 Mg1 C10 51.98(3) . . ? O4 Mg1 C23 164.59(3) . . ? O4 Mg1 C23 164.59(3) 2_556 2_556 ? O4 Mg1 C23 105.86(4) 2_556 . ? O4 Mg1 C23 105.85(3) . 2_556 ? O5 Mg1 O3 96.29(4) . 2_556 ? O5 Mg1 O3 102.84(4) . . ? O5 Mg1 O3 96.29(4) 2_556 . ? O5 Mg1 O3 102.84(4) 2_556 2_556 ? O5 Mg1 O4 92.66(4) 2_556 . ? O5 Mg1 O4 172.51(4) . . ? O5 Mg1 O4 92.66(4) . 2_556 ? O5 Mg1 O4 172.50(4) 2_556 2_556 ? O5 Mg1 O5 94.28(6) . 2_556 ? O5 Mg1 C10 108.41(4) 2_556 . ? O5 Mg1 C10 108.41(4) . 2_556 ? O5 Mg1 C10 122.66(4) . . ? O5 Mg1 C10 122.66(4) 2_556 2_556 ? O5 Mg1 C23 21.77(4) 2_556 2_556 ? O5 Mg1 C23 79.95(4) 2_556 . ? O5 Mg1 C23 21.77(4) . . ? O5 Mg1 C23 79.95(4) . 2_556 ? C10 Mg1 C10 102.07(5) . 2_556 ? C10 Mg1 C23 102.64(3) . 2_556 ? C10 Mg1 C23 143.24(4) . . ? C10 Mg1 C23 143.24(4) 2_556 2_556 ? C10 Mg1 C23 102.64(3) 2_556 . ? C23 Mg1 C23 71.63(5) . 2_556 ? C1 O1 Zn1 127.56(9) . . ? C2 O2 C8 123.03(13) . . ? Zn1 O3 Zn2 121.32(4) . . ? Zn1 O3 Mg1 121.32(4) . . ? C10 O3 Zn1 119.57(7) . . ? C10 O3 Zn2 114.22(7) . . ? C10 O3 Mg1 114.22(7) . . ? C11 O4 Zn2 107.56(7) . . ? C11 O4 Mg1 107.56(7) . . ? C11 O4 C17 117.58(10) . . ? C17 O4 Zn2 132.40(7) . . ? C17 O4 Mg1 132.40(7) . . ? C23 O5 Zn2 122.40(8) . . ? C23 O5 Mg1 122.40(8) . . ? C23 O6 Zn1 130.47(9) . 2_556 ? C7 N1 Zn1 110.21(7) . . ? C7 N1 C16 109.30(10) . . ? C16 N1 Zn1 110.23(7) . . ? C19 N1 Zn1 104.89(7) . . ? C19 N1 C7 112.10(10) . . ? C19 N1 C16 110.05(10) . . ? C20 N2 Zn1 108.97(8) . . ? C21 N2 Zn1 106.80(9) . . ? C21 N2 C20 110.51(10) . . ? C22 N2 Zn1 111.05(8) . . ? C22 N2 C20 110.46(11) . . ? C22 N2 C21 108.98(12) . . ? O1 C1 C2 121.45(12) . . ? O1 C1 C6 122.53(12) . . ? C6 C1 C2 116.02(12) . . ? O2 C2 C1 124.83(13) . . ? O2 C2 C3 114.56(13) . . ? C3 C2 C1 120.61(13) . . ? C2 C3 H3 118.7 . . ? C2 C3 C4 122.55(13) . . ? C4 C3 H3 118.7 . . ? C3 C4 C9 121.24(14) . . ? C5 C4 C3 117.57(13) . . ? C5 C4 C9 121.19(15) . . ? C4 C5 H5 119.3 . . ? C4 C5 C6 121.31(13) . . ? C6 C5 H5 119.3 . . ? C1 C6 C7 119.35(11) . . ? C5 C6 C1 121.59(12) . . ? C5 C6 C7 118.95(12) . . ? N1 C7 C6 114.34(11) . . ? 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 Mg1 40.22(5) . . ? O3 C10 C11 118.83(10) . . ? O3 C10 C15 122.32(11) . . ? C11 C10 Mg1 82.02(7) . . ? C15 C10 Mg1 152.09(9) . . ? C15 C10 C11 118.78(11) . . ? O4 C11 C10 112.88(10) . . ? O4 C11 C12 125.58(11) . . ? C12 C11 C10 121.39(11) . . ? C11 C12 H12 120.1 . . ? C11 C12 C13 119.81(12) . . ? C13 C12 H12 120.1 . . ? C12 C13 C18 120.80(12) . . ? C14 C13 C12 118.63(12) . . ? C14 C13 C18 120.57(12) . . ? C13 C14 H14 119.1 . . ? C13 C14 C15 121.72(11) . . ? C15 C14 H14 119.1 . . ? C10 C15 C14 119.53(11) . . ? C10 C15 C16 119.27(11) . . ? C14 C15 C16 121.16(11) . . ? N1 C16 C15 111.85(10) . . ? 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 110.66(10) . . ? H19A C19 H19B 108.1 . . ? C20 C19 H19A 109.5 . . ? C20 C19 H19B 109.5 . . ? N2 C20 C19 111.01(11) . . ? 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 Mg1 35.83(6) . . ? O5 C23 C24 117.29(12) . . ? O6 C23 Mg1 93.23(8) . . ? O6 C23 O5 126.15(12) . . ? O6 C23 C24 116.55(12) . . ? C24 C23 Mg1 146.16(9) . . ? 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 1.9269(10) . ? Zn1 O3 1.9772(9) . ? Zn1 O6 2.0707(9) 2_556 ? Zn1 N1 2.2197(10) . ? Zn1 N2 2.1236(11) . ? Zn2 O3 2.0272(8) 2_556 ? Zn2 O3 2.0274(8) . ? Zn2 O4 2.2911(9) . ? Zn2 O4 2.2911(9) 2_556 ? Zn2 O5 1.9879(10) 2_556 ? Zn2 O5 1.9879(10) . ? Mg1 O3 2.0272(8) 2_556 ? Mg1 O3 2.0274(8) . ? Mg1 O4 2.2911(9) . ? Mg1 O4 2.2911(9) 2_556 ? Mg1 O5 1.9879(10) . ? Mg1 O5 1.9879(10) 2_556 ? Mg1 C10 2.8635(12) 2_556 ? Mg1 C10 2.8635(12) . ? Mg1 C23 2.8673(13) . ? Mg1 C23 2.8673(13) 2_556 ? O1 C1 1.3201(16) . ? O2 C2 1.3757(18) . ? O2 C8 1.408(2) . ? O3 C10 1.3548(14) . ? O4 C11 1.3776(14) . ? O4 C17 1.4418(15) . ? O5 C23 1.2595(15) . ? O6 C23 1.2576(15) . ? N1 C7 1.4871(17) . ? N1 C16 1.4876(16) . ? N1 C19 1.4759(15) . ? N2 C20 1.4832(17) . ? N2 C21 1.4817(18) . ? N2 C22 1.4767(18) . ? C1 C2 1.4258(18) . ? C1 C6 1.4147(19) . ? C2 C3 1.387(2) . ? C3 H3 0.9500 . ? C3 C4 1.389(2) . ? C4 C5 1.385(2) . ? C4 C9 1.512(2) . ? C5 H5 0.9500 . ? C5 C6 1.4002(18) . ? C6 C7 1.5026(18) . ? 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 1.4027(16) . ? C10 C15 1.3912(16) . ? C11 C12 1.3827(17) . ? C12 H12 0.9500 . ? C12 C13 1.4028(17) . ? C13 C14 1.3878(18) . ? C13 C18 1.5070(18) . ? C14 H14 0.9500 . ? C14 C15 1.3955(17) . ? C15 C16 1.4999(17) . ? 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 1.5216(19) . ? 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 1.5092(19) . ? 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 -137.83(11) . . . . ? Zn1 O1 C1 C6 42.95(18) . . . . ? Zn1 O3 C10 Mg1 -155.58(11) . . . . ? Zn1 O3 C10 C11 -129.28(10) . . . . ? Zn1 O3 C10 C15 53.81(15) . . . . ? Zn1 O6 C23 Mg1 47.23(11) 2_556 . . . ? Zn1 O6 C23 O5 31.9(2) 2_556 . . . ? Zn1 O6 C23 C24 -149.39(11) 2_556 . . . ? Zn1 N1 C7 C6 60.80(11) . . . . ? Zn1 N1 C16 C15 61.26(11) . . . . ? Zn1 N1 C19 C20 41.95(11) . . . . ? Zn1 N2 C20 C19 35.31(12) . . . . ? Zn2 O3 C10 C11 26.29(14) . . . . ? Zn2 O3 C10 C15 -150.61(10) . . . . ? Zn2 O4 C11 C10 -25.97(12) . . . . ? Zn2 O4 C11 C12 149.57(11) . . . . ? Zn2 O5 C23 O6 26.78(19) . . . . ? Zn2 O5 C23 C24 -151.90(11) . . . . ? Mg1 O3 C10 C11 26.29(14) . . . . ? Mg1 O3 C10 C15 -150.61(10) . . . . ? Mg1 O4 C11 C10 -25.97(12) . . . . ? Mg1 O4 C11 C12 149.57(11) . . . . ? Mg1 O5 C23 O6 26.78(19) . . . . ? Mg1 O5 C23 C24 -151.90(11) . . . . ? Mg1 C10 C11 O4 19.71(9) . . . . ? Mg1 C10 C11 C12 -156.04(12) . . . . ? Mg1 C10 C15 C14 130.58(16) . . . . ? Mg1 C10 C15 C16 -47.1(2) . . . . ? O1 C1 C2 O2 6.4(2) . . . . ? O1 C1 C2 C3 -173.16(13) . . . . ? O1 C1 C6 C5 173.53(13) . . . . ? O1 C1 C6 C7 -2.47(19) . . . . ? O2 C2 C3 C4 178.54(13) . . . . ? O3 C10 C11 O4 2.93(16) . . . . ? O3 C10 C11 C12 -172.82(11) . . . . ? O3 C10 C15 C14 173.18(11) . . . . ? O3 C10 C15 C16 -4.50(18) . . . . ? O4 C11 C12 C13 -176.69(12) . . . . ? N1 C19 C20 N2 -53.98(14) . . . . ? C1 C2 C3 C4 -1.8(2) . . . . ? C1 C6 C7 N1 -53.84(16) . . . . ? C2 C1 C6 C5 -5.73(19) . . . . ? C2 C1 C6 C7 178.27(12) . . . . ? C2 C3 C4 C5 -3.1(2) . . . . ? C2 C3 C4 C9 176.21(14) . . . . ? C3 C4 C5 C6 3.5(2) . . . . ? C4 C5 C6 C1 1.0(2) . . . . ? C4 C5 C6 C7 177.00(12) . . . . ? C5 C6 C7 N1 130.05(12) . . . . ? C6 C1 C2 O2 -174.28(13) . . . . ? C6 C1 C2 C3 6.1(2) . . . . ? C7 N1 C16 C15 -60.01(13) . . . . ? C7 N1 C19 C20 161.53(10) . . . . ? C8 O2 C2 C1 -10.2(2) . . . . ? C8 O2 C2 C3 169.39(15) . . . . ? C9 C4 C5 C6 -175.81(13) . . . . ? C10 C11 C12 C13 -1.51(19) . . . . ? C10 C15 C16 N1 -59.27(15) . . . . ? C11 C10 C15 C14 -3.73(18) . . . . ? C11 C10 C15 C16 178.60(11) . . . . ? C11 C12 C13 C14 -1.6(2) . . . . ? C11 C12 C13 C18 177.25(13) . . . . ? C12 C13 C14 C15 2.0(2) . . . . ? C13 C14 C15 C10 0.7(2) . . . . ? C13 C14 C15 C16 178.30(12) . . . . ? C14 C15 C16 N1 123.09(13) . . . . ? C15 C10 C11 O4 179.94(11) . . . . ? C15 C10 C11 C12 4.19(18) . . . . ? C16 N1 C7 C6 -177.91(10) . . . . ? C16 N1 C19 C20 -76.61(13) . . . . ? C17 O4 C11 C10 169.60(11) . . . . ? C17 O4 C11 C12 -14.86(18) . . . . ? C18 C13 C14 C15 -176.82(13) . . . . ? C19 N1 C7 C6 -55.62(14) . . . . ? C19 N1 C16 C15 176.48(10) . . . . ? C21 N2 C20 C19 -81.75(13) . . . . ? C22 N2 C20 C19 157.57(11) . . . . ? 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 -16.9817 -2.5943 -11.4348 0.4948 -0.3024 0.8147 18.3602 0.4552 -0.4883 -0.6872 0.4206 -0.5923 -0.2460 10.5170 33.0891 0.5690 -0.0757 -0.8189 2.0746 -10.9706 -32.2998 -0.6519 0.0865 0.7533 11.1215 -11.1974 -21.9903 -0.9548 0.1260 0.2694 4.9932 8.5564 33.2521 0.2960 -0.0398 -0.9544 0.3588 14.7434 -22.6032 0.4261 0.8936 0.1411 0.9553 -13.5434 26.0590 -0.4141 -0.8687 -0.2718 -10.2496 -10.7150 -21.3347 -0.1165 -0.3262 0.9381 0.2227 -0.4861 41.1031 0.1786 -0.6003 -0.7796 -0.5977 0.2399 -41.0232 -0.1730 0.5817 0.7948 -15.1659 -9.9790 4.7464 0.2293 -0.7763 0.5872 10.9601 -4.0151 -33.8693 -0.7387 0.5664 0.3654 1.1629 -17.1943 -8.9174 -0.7336 -0.5046 0.4552 -0.6622 17.0818 10.1895 0.7166 0.4930 -0.4934 -0.9048 13.6041 -25.9061 0.4152 0.8699 0.2661