#------------------------------------------------------------------------------ #$Date: 2020-07-06 05:04:55 +0300 (Mon, 06 Jul 2020) $ #$Revision: 253822 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/64/7126451.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_7126451 loop_ _publ_author_name 'Zhang, Jiajia' 'Cui, Fang' 'Li, Li' 'Liu, Yang' 'Zhang, Xiao' 'Cui, Tieyu' _publ_section_title ; From coordination polymers to nanocrystals: general and facile synthesis of ultra-small metal oxide nanocrystals. ; _journal_issue 45 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 6145 _journal_page_last 6148 _journal_paper_doi 10.1039/d0cc01248c _journal_volume 56 _journal_year 2020 _chemical_absolute_configuration unk _chemical_formula_moiety 'C16 H20 O8 Zn2' _chemical_formula_sum 'C16 H20 O8 Zn2' _chemical_formula_weight 471.06 _space_group_crystal_system orthorhombic _space_group_IT_number 33 _space_group_name_Hall 'P 2c -2n' _space_group_name_H-M_alt 'P n a 21' _atom_sites_solution_hydrogens geom _audit_creation_date 2018-09-03 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2018-09-03 deposited with the CCDC. 2020-04-27 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 17.8332(5) _cell_length_b 9.0061(2) _cell_length_c 13.2032(3) _cell_measurement_reflns_used 2403 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 28.8547 _cell_measurement_theta_min 2.7322 _cell_volume 2120.53(9) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 15.9737 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -32.00 79.00 1.0000 14.3400 omega____ theta____ kappa____ phi______ frames - 20.8282 -19.0000 90.0000 111 #__ type_ start__ end____ width___ exp.time_ 2 omega 49.00 74.00 1.0000 14.3400 omega____ theta____ kappa____ phi______ frames - 20.8282 178.0000 -30.0000 25 #__ type_ start__ end____ width___ exp.time_ 3 omega -22.00 8.00 1.0000 14.3400 omega____ theta____ kappa____ phi______ frames - -21.0626 -37.0000 -30.0000 30 #__ type_ start__ end____ width___ exp.time_ 4 omega -99.00 -74.00 1.0000 14.3400 omega____ theta____ kappa____ phi______ frames - -21.0626 -178.0000 90.0000 25 ; _diffrn_measurement_device_type 'SuperNova, Single source at offset), Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.0279479000 _diffrn_orient_matrix_UB_12 -0.0498290000 _diffrn_orient_matrix_UB_13 0.0175326000 _diffrn_orient_matrix_UB_21 -0.0264593000 _diffrn_orient_matrix_UB_22 -0.0586934000 _diffrn_orient_matrix_UB_23 -0.0007364000 _diffrn_orient_matrix_UB_31 0.0100628000 _diffrn_orient_matrix_UB_32 -0.0162688000 _diffrn_orient_matrix_UB_33 -0.0508143000 _diffrn_radiation_monochromator mirror _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0245 _diffrn_reflns_av_unetI/netI 0.0310 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 5890 _diffrn_reflns_point_group_measured_fraction_full 0.776 _diffrn_reflns_point_group_measured_fraction_max 0.776 _diffrn_reflns_theta_full 25.093 _diffrn_reflns_theta_max 25.093 _diffrn_reflns_theta_min 2.738 _diffrn_source 'SuperNova (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 2.297 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.83527 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) 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 1.475 _exptl_crystal_description block _exptl_crystal_F_000 960 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.100 _refine_diff_density_max 0.259 _refine_diff_density_min -0.173 _refine_diff_density_rms 0.039 _refine_ls_abs_structure_details ; Flack x determined using 759 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.005(13) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.070 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 239 _refine_ls_number_reflns 2930 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.070 _refine_ls_R_factor_all 0.0360 _refine_ls_R_factor_gt 0.0299 _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^)+(0.0300P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0637 _refine_ls_wR_factor_ref 0.0675 _reflns_Friedel_coverage 0.484 _reflns_Friedel_fraction_full 0.531 _reflns_Friedel_fraction_max 0.531 _reflns_number_gt 2604 _reflns_number_total 2930 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0cc01248c2.cif _cod_data_source_block pna21 _cod_depositor_comments 'Adding full bibliography for 7126451.cif.' _cod_database_code 7126451 _shelx_shelxl_version_number 2017/1 _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 0.803 _shelx_estimated_absorpt_t_min 0.657 _reflns_odcompleteness_completeness 99.68 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a X=CH2 refined with riding coordinates: C4(H4A,H4B), C8(H8A,H8B), C11(H11A,H11B), C25(H25A,H25B) 2.b Idealised Me refined as rotating group: C3(H3A,H3B,H3C), C7(H7A,H7B,H7C), C12(H12A,H12B,H12C), C24(H24A,H24B,H24C) ; _shelx_res_file ; TITL pna21 in Pna2(1) pna21.res created by SHELXL-2017/1 at 15:33:06 on 03-Sep-2018 CELL 0.71073 17.8332 9.0061 13.2032 90 90 90 ZERR 4 0.0005 0.0002 0.0003 0 0 0 LATT -1 SYMM -X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,+Z SYMM 0.5-X,0.5+Y,0.5+Z SFAC C H O Zn UNIT 64 80 32 8 L.S. 4 PLAN 10 BOND $H size 0.2*0.1*0.15 fmap 2 acta OMIT -3 50.2 REM REM REM WGHT 0.030000 FVAR 0.54968 ZN1 4 0.409717 0.922543 0.536989 11.00000 0.07295 0.06453 = 0.05397 0.00469 -0.00307 0.00109 ZN2 4 0.533390 0.992662 0.712621 11.00000 0.08542 0.06618 = 0.05596 -0.00650 -0.00572 -0.00806 C1 1 0.566565 0.807553 0.543674 11.00000 0.07330 0.07002 = 0.06261 -0.00408 0.00552 -0.00610 C2 1 0.617874 0.701476 0.488903 11.00000 0.06889 0.11902 = 0.08648 -0.02244 0.00741 0.00683 C3 1 0.597908 0.667217 0.389003 11.00000 0.15567 0.18754 = 0.10338 -0.06591 0.01093 0.03969 AFIX 137 H3A 2 0.605361 0.752846 0.346887 11.00000 -1.50000 H3B 2 0.546122 0.638291 0.386764 11.00000 -1.50000 H3C 2 0.628556 0.587033 0.364886 11.00000 -1.50000 AFIX 0 C4 1 0.678651 0.643776 0.540527 11.00000 0.09226 0.16522 = 0.13965 -0.04286 0.00823 0.03348 AFIX 93 H4A 2 0.710290 0.576141 0.508797 11.00000 -1.20000 H4B 2 0.687918 0.672578 0.607001 11.00000 -1.20000 AFIX 0 C5 1 0.354375 0.861264 0.348233 11.00000 0.06317 0.07309 = 0.05523 0.00036 0.00451 0.00022 C6 1 0.308767 0.778628 0.271692 11.00000 0.08278 0.10665 = 0.06062 -0.01281 -0.00841 -0.00957 C7 1 0.281556 0.633132 0.297589 11.00000 0.18097 0.12043 = 0.13458 -0.00533 -0.04920 -0.05687 AFIX 137 H7A 2 0.249664 0.597162 0.244398 11.00000 -1.50000 H7B 2 0.253617 0.638349 0.359638 11.00000 -1.50000 H7C 2 0.323227 0.566790 0.306014 11.00000 -1.50000 AFIX 0 C8 1 0.292784 0.845364 0.182986 11.00000 0.11373 0.17681 = 0.07058 0.00624 -0.01948 -0.03431 AFIX 93 H8A 2 0.262981 0.797210 0.135424 11.00000 -1.20000 H8B 2 0.311552 0.939596 0.169299 11.00000 -1.20000 AFIX 0 C9 1 0.451107 1.218783 0.595629 11.00000 0.09627 0.05504 = 0.06875 0.00477 0.01689 0.00301 C10 1 0.439736 1.382516 0.584165 11.00000 0.11621 0.05787 = 0.11683 0.01171 0.02226 0.00131 C11 1 0.391769 1.433008 0.510187 11.00000 0.19623 0.08209 = 0.29303 0.06890 -0.07778 -0.00383 AFIX 93 H11A 2 0.385991 1.534464 0.499636 11.00000 -1.20000 H11B 2 0.365119 1.365687 0.470728 11.00000 -1.20000 AFIX 0 C12 1 0.481987 1.476725 0.646940 11.00000 0.21363 0.06652 = 0.14343 0.00627 0.04972 -0.01667 AFIX 137 H12A 2 0.464075 1.576755 0.640176 11.00000 -1.50000 H12B 2 0.533799 1.472404 0.627429 11.00000 -1.50000 H12C 2 0.476953 1.445377 0.716101 11.00000 -1.50000 AFIX 0 C24 1 0.369754 0.780556 0.933103 11.00000 0.22787 0.19994 = 0.06216 0.01348 0.01222 -0.08541 AFIX 137 H24A 2 0.344657 0.858503 0.969307 11.00000 -1.50000 H24B 2 0.422712 0.799650 0.932274 11.00000 -1.50000 H24C 2 0.360370 0.687308 0.965971 11.00000 -1.50000 AFIX 0 C25 1 0.276532 0.712484 0.803448 11.00000 0.12091 0.13585 = 0.11385 0.03982 0.01230 -0.02754 AFIX 93 H25A 2 0.245760 0.669174 0.852039 11.00000 -1.20000 H25B 2 0.262054 0.712751 0.735779 11.00000 -1.20000 AFIX 0 C26 1 0.342138 0.774890 0.831106 11.00000 0.09174 0.07489 = 0.06813 0.00734 0.01019 -0.01155 C27 1 0.391131 0.842660 0.751548 11.00000 0.08661 0.04892 = 0.05962 -0.00128 0.00801 -0.00272 O1 3 0.588587 0.856637 0.626953 11.00000 0.09636 0.10051 = 0.07816 -0.02990 -0.01126 0.00721 O2 3 0.505139 0.835320 0.503688 11.00000 0.07931 0.09943 = 0.07264 -0.01240 -0.00738 0.01926 O3 3 0.400499 0.958027 0.323846 11.00000 0.08889 0.08764 = 0.05390 0.00349 0.00112 -0.01746 O4 3 0.343943 0.827705 0.439113 11.00000 0.07531 0.09877 = 0.05232 0.00862 -0.00081 -0.02227 O5 3 0.407426 1.136311 0.548459 11.00000 0.10874 0.06479 = 0.08148 0.00802 -0.00839 0.00667 O6 3 0.501528 1.177628 0.653796 11.00000 0.10148 0.06531 = 0.08753 0.00481 -0.00131 -0.00453 O7 3 0.450979 0.894846 0.779864 11.00000 0.10422 0.10289 = 0.07423 0.01139 -0.00609 -0.03486 O8 3 0.367863 0.840588 0.662202 11.00000 0.09550 0.09297 = 0.05414 0.01043 -0.00211 -0.01271 HKLF 4 REM pna21 in Pna2(1) REM R1 = 0.0299 for 2604 Fo > 4sig(Fo) and 0.0360 for all 2930 data REM 239 parameters refined using 1 restraints END WGHT 0.0300 0.0000 REM Highest difference peak 0.259, deepest hole -0.173, 1-sigma level 0.039 Q1 1 0.5958 1.0075 0.7091 11.00000 0.05 0.26 Q2 1 0.4696 0.9266 0.5389 11.00000 0.05 0.20 Q3 1 0.4157 1.0373 0.5646 11.00000 0.05 0.16 Q4 1 0.4913 0.5263 0.4373 11.00000 0.05 0.15 Q5 1 0.5275 1.1034 0.7595 11.00000 0.05 0.15 Q6 1 0.4439 0.9707 0.7597 11.00000 0.05 0.14 Q7 1 0.4047 0.8390 0.4534 11.00000 0.05 0.14 Q8 1 0.4054 0.8261 0.5981 11.00000 0.05 0.14 Q9 1 0.4739 0.9095 0.8239 11.00000 0.05 0.13 Q10 1 0.4885 0.7711 0.5396 11.00000 0.05 0.13 ; _shelx_res_checksum 27704 _shelx_hkl_file ; 0 0 -15 14.06 5.68 0 0 -14 40.54 7.99 0 0 -13 20.06 5.48 0 0 -12 517.17 17.05 0 0 -12 518.86 24.67 0 0 -11 5.08 1.72 0 0 -11 16.09 5.08 0 0 -10 1223.94 36.94 0 0 -10 1198.74 28.02 0 0 -9 1.93 2.43 0 0 -9 2.54 1.31 0 0 -8 1170.26 32.51 0 0 -8 1126.45 25.06 0 0 -7 30.48 5.15 0 0 -7 19.01 2.72 0 0 -6 3846.65 62.90 0 0 -5 2.87 0.97 0 0 -4 4224.78 65.64 0 0 -3 0.55 0.43 0 0 -2 4762.66 70.82 0 0 3 0.18 0.32 0 0 4 4742.67 73.41 0 0 5 3.47 1.05 0 0 6 3506.39 57.89 0 1 -16 10.98 5.83 0 1 -15 14.42 5.39 0 1 -14 -6.65 4.14 0 1 -13 8.39 3.85 0 -1 -13 10.55 4.15 0 -1 -12 8.49 4.78 0 1 -12 1.27 1.44 0 1 -12 4.78 4.41 0 1 -11 161.65 13.15 0 -1 -11 165.44 12.60 0 1 -11 152.70 9.13 0 -1 -11 172.75 8.47 0 1 -10 0.88 2.93 0 -1 -10 2.30 1.58 0 -1 -10 -1.57 2.59 0 1 -10 2.99 1.88 0 -1 -9 269.92 9.80 0 -1 -9 267.13 14.31 0 1 -9 249.33 14.73 0 1 -9 257.33 11.17 0 1 -8 -1.82 1.25 0 1 -8 -0.71 2.15 0 -1 -8 1.30 1.08 0 -1 -7 667.93 15.47 0 -1 -7 608.76 20.59 0 1 -7 627.73 17.42 0 -1 -6 1.89 1.08 0 -1 -6 -0.09 1.82 0 1 -6 0.94 1.22 0 -1 -5 952.43 23.31 0 -1 -5 934.73 18.50 0 1 -5 968.57 21.05 0 1 -4 -0.25 0.66 0 -1 -4 0.36 0.48 0 1 -4 -0.36 0.97 0 1 -3 1767.55 31.69 0 -1 -3 1851.77 32.66 0 -1 -3 1784.00 29.20 0 1 -3 1856.43 33.84 0 1 -2 0.25 0.68 0 1 -2 0.00 0.43 0 -1 1 2684.37 41.46 0 1 2 0.65 0.60 0 -1 2 1.88 0.45 0 1 3 1766.61 32.17 0 -1 3 1728.97 31.04 0 -1 4 0.63 0.65 0 2 -16 47.20 9.54 0 2 -15 2.09 4.22 0 2 -14 26.08 6.83 0 2 -13 -1.02 1.59 0 2 -13 -2.41 3.06 0 2 -12 468.33 18.43 0 2 -12 471.20 24.54 0 2 -11 -0.15 1.73 0 2 -11 5.90 4.35 0 -2 -10 612.36 16.34 0 2 -10 619.75 26.28 0 2 -10 638.09 20.67 0 -2 -9 2.66 1.17 0 2 -9 1.71 1.64 0 -2 -8 471.78 12.86 0 2 -8 460.87 15.99 0 2 -7 0.23 1.23 0 -2 -7 0.25 0.65 0 2 -7 -0.05 2.27 0 2 -6 3971.71 68.67 0 2 -6 4027.78 73.43 0 -2 -6 3934.91 63.53 0 2 -5 3.23 1.96 0 2 -5 -0.14 0.95 0 2 -4 1697.24 34.48 0 2 -4 1620.66 32.61 0 2 -3 -0.03 0.59 0 2 -3 -0.28 0.86 0 2 -2 2928.63 47.36 0 2 -2 2856.17 49.08 0 2 -1 -0.05 0.66 0 2 0 114.77 5.02 0 -2 3 -0.59 0.55 0 -2 4 1693.19 29.08 0 -2 5 0.39 0.49 0 -2 6 3879.46 59.47 0 -2 7 -0.07 0.26 0 2 11 0.65 1.21 0 3 -15 42.93 8.92 0 3 -14 -1.70 4.19 0 3 -13 87.75 11.36 0 3 -13 92.70 8.63 0 3 -12 3.03 3.88 0 3 -12 2.21 2.63 0 3 -11 246.75 17.37 0 3 -11 280.76 14.34 0 -3 -10 0.08 0.89 0 3 -10 2.79 2.38 0 3 -9 679.48 26.27 0 -3 -9 676.80 17.07 0 3 -9 692.90 22.50 0 3 -8 6.55 3.93 0 3 -8 1.54 1.77 0 -3 -8 2.91 1.64 0 3 -7 138.71 9.98 0 -3 -7 130.20 6.12 0 3 -7 138.18 8.57 0 3 -6 0.71 1.72 0 3 -6 7.63 3.37 0 3 -5 1937.05 41.88 0 3 -5 1912.15 39.71 0 3 -4 -0.42 1.21 0 3 -4 -1.02 1.09 0 3 -3 120.23 6.09 0 3 -3 117.80 6.84 0 -3 -3 101.55 5.38 0 3 -2 0.07 0.79 0 3 -2 -0.88 1.18 0 3 -1 2544.97 45.80 0 3 -1 2535.69 45.90 0 3 0 1.31 1.06 0 3 10 5.13 2.38 0 3 11 191.77 11.14 0 4 -15 -0.83 4.36 0 4 -14 78.29 8.54 0 4 -14 77.99 11.20 0 4 -13 -0.48 3.60 0 4 -13 0.70 2.57 0 4 -12 72.93 10.17 0 4 -12 62.67 7.44 0 4 -11 1.84 2.19 0 4 -11 1.60 2.91 0 4 -10 352.92 16.88 0 4 -10 361.47 20.33 0 4 -9 -0.83 2.50 0 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20.64 0 5 8 7.13 3.60 0 5 9 23.34 4.97 0 5 10 1.41 2.03 0 5 11 80.89 8.60 0 5 12 0.03 2.25 0 6 -14 74.90 11.80 0 6 -14 86.54 10.34 0 6 -13 2.02 3.56 0 6 -13 -4.81 4.54 0 6 -12 46.96 9.42 0 6 -12 33.10 6.38 0 6 -11 1.43 2.50 0 6 -11 2.11 4.49 0 6 -10 49.00 7.99 0 6 -10 45.50 6.70 0 6 -9 3.97 2.84 0 6 -9 4.89 3.31 0 6 -8 370.76 18.52 0 6 -8 332.86 19.58 0 6 -7 -0.58 2.29 0 6 -6 15.15 4.22 0 6 -5 0.44 2.69 0 6 -4 1888.70 44.37 0 6 -4 1754.75 41.82 0 6 -3 4.68 3.03 0 6 -3 1.76 1.58 0 6 -2 1617.75 39.28 0 6 -2 1542.62 38.67 0 6 -1 0.88 2.14 0 6 -1 4.13 2.58 0 6 0 357.07 16.67 0 6 1 -2.81 2.37 0 6 2 1522.33 40.06 0 6 3 1.58 2.08 0 6 4 1741.85 44.64 0 6 5 -1.36 2.18 0 6 6 14.35 4.08 0 6 7 -2.65 2.69 0 6 8 344.13 18.57 0 6 9 -0.63 2.05 0 6 10 46.61 7.03 0 6 11 -0.58 2.43 0 6 12 25.96 5.70 0 7 -14 9.17 4.45 0 7 -13 5.05 3.57 0 7 -13 -2.57 4.67 0 7 -12 1.85 3.61 0 7 -12 6.46 4.09 0 7 -11 -1.96 3.38 0 7 -11 2.38 3.14 0 7 -10 -2.75 3.09 0 7 -10 0.81 2.58 0 7 -9 4.17 2.98 0 7 -9 12.47 4.05 0 7 -8 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-2.63 3.07 -18 7 -3 4.10 3.74 -18 7 -2 8.56 4.52 -18 7 -1 1.14 2.64 -19 0 -8 2.36 4.26 -19 0 -7 -0.33 3.64 -19 0 -6 5.83 4.45 -19 0 -5 -0.51 2.46 -19 0 -4 0.88 3.19 -19 0 -3 2.18 3.28 -19 0 -2 8.86 3.88 -19 0 -1 -2.22 3.19 -19 0 0 5.01 3.29 -19 0 1 -5.13 3.19 -19 0 2 2.76 2.38 -19 0 3 5.33 3.11 -19 -1 -8 -1.06 3.94 -19 1 -8 1.94 3.66 -19 -1 -7 9.66 5.34 -19 1 -7 19.45 6.01 -19 1 -6 12.66 4.74 -19 -1 -6 11.25 4.95 -19 1 -5 17.93 5.82 -19 -1 -5 12.46 5.20 -19 1 -4 0.53 3.05 -19 -1 -4 9.05 4.02 -19 1 -3 53.20 8.56 -19 -1 -3 74.33 10.48 -19 -1 -2 7.89 4.23 -19 1 -2 13.90 4.80 -19 -1 -1 43.97 7.92 -19 1 -1 34.84 6.92 -19 -1 0 7.12 3.79 -19 1 0 16.99 5.43 -19 -1 1 36.05 7.06 -19 1 1 36.99 6.59 -19 1 2 9.32 3.33 -19 -1 2 10.12 4.62 -19 1 3 61.57 7.91 -19 -1 3 87.47 9.76 -19 -1 4 1.68 2.59 -19 -2 -8 12.99 5.39 -19 2 -8 11.44 5.94 -19 -2 -7 7.25 4.36 -19 2 -7 6.08 3.98 -19 2 -6 13.87 5.47 -19 -2 -6 9.61 4.44 -19 -2 -5 -2.02 3.23 -19 2 -5 1.75 3.92 -19 -2 -4 17.01 5.23 -19 2 -4 10.24 4.51 -19 -2 -3 1.44 2.89 -19 2 -3 9.63 4.26 -19 -2 -2 10.83 4.64 -19 2 -2 18.76 5.58 -19 2 -1 3.41 2.85 -19 -2 -1 -2.52 3.25 -19 2 0 25.36 5.66 -19 -2 0 22.14 5.67 -19 2 1 3.30 2.96 -19 -2 1 -0.93 3.32 -19 2 2 17.12 4.46 -19 -2 2 14.98 4.64 -19 -2 3 4.09 3.86 -19 -2 4 27.68 5.81 -19 -2 5 -1.69 2.83 -19 -3 -7 2.88 3.20 -19 3 -7 4.36 3.82 -19 -3 -6 9.85 5.25 -19 3 -6 9.86 5.29 -19 -3 -5 0.56 3.83 -19 3 -5 3.98 3.67 -19 3 -4 6.77 3.99 -19 -3 -4 2.22 3.42 -19 3 -3 3.79 3.06 -19 -3 -3 7.02 4.62 -19 -3 -2 2.83 3.54 -19 3 -2 1.93 3.70 -19 -3 -1 6.99 4.12 -19 3 -1 7.30 3.84 -19 3 0 25.42 5.66 -19 -3 0 33.17 7.03 -19 -3 1 11.08 4.15 -19 3 1 5.42 3.60 -19 -3 2 5.14 4.01 -19 3 2 5.79 2.73 -19 -3 3 14.71 4.86 -19 -3 4 10.89 4.05 -19 4 -6 15.30 5.35 -19 -4 -6 3.88 3.54 -19 4 -5 1.90 3.72 -19 -4 -5 4.97 4.54 -19 -4 -4 9.28 5.31 -19 4 -4 9.08 4.76 -19 4 -3 5.93 3.50 -19 -4 -3 3.56 3.84 -19 -4 -2 25.20 6.79 -19 4 -2 15.08 4.63 -19 -4 -1 2.89 3.37 -19 4 -1 1.26 2.65 -19 4 0 12.23 4.52 -19 -4 0 6.81 4.67 -19 4 1 2.38 3.03 -19 5 -5 13.66 5.31 -19 -5 -4 1.13 3.58 -19 5 -4 -2.23 3.20 -19 5 -3 0.07 3.14 -19 -5 -3 4.45 4.13 -19 5 -2 6.78 4.01 -19 -5 -2 6.00 4.27 -19 5 -1 16.03 5.01 -19 5 0 3.98 2.74 -19 6 -4 -0.69 3.05 -19 6 -3 -1.28 3.08 -19 6 -2 1.99 3.46 -19 6 -1 -2.23 2.47 -19 7 -2 5.44 3.96 -20 0 -7 25.95 7.35 -20 0 -6 -3.59 4.28 -20 0 -5 19.65 5.89 -20 0 -4 -0.35 3.83 -20 0 -3 44.96 8.51 -20 0 -2 11.34 4.78 -20 0 -1 18.56 5.54 -20 0 0 5.84 3.26 -20 0 1 39.20 6.89 -20 0 2 3.15 2.60 -20 0 3 59.86 8.40 -20 -1 -7 8.80 5.35 -20 1 -7 -3.54 3.82 -20 1 -6 10.93 5.22 -20 -1 -6 8.81 4.85 -20 1 -5 -1.69 3.49 -20 -1 -5 -5.74 4.05 -20 1 -4 13.91 5.24 -20 -1 -4 6.25 4.41 -20 1 -3 7.22 3.78 -20 -1 -3 0.66 3.45 -20 1 -2 -1.24 2.91 -20 -1 -2 8.62 4.64 -20 -1 -1 2.49 2.89 -20 1 -1 3.57 3.37 -20 -1 0 5.20 3.22 -20 1 0 11.85 4.93 -20 -1 1 2.11 2.85 -20 1 1 3.91 3.17 -20 -1 2 8.10 3.74 -20 1 2 16.14 4.86 -20 -1 3 -2.35 2.75 -20 -1 4 -0.85 3.28 -20 2 -6 -3.04 3.47 -20 -2 -6 -3.18 3.95 -20 2 -5 8.91 4.64 -20 -2 -5 6.60 4.05 -20 -2 -4 6.09 4.40 -20 2 -4 -0.39 3.61 -20 -2 -3 27.73 6.81 -20 2 -3 28.43 6.39 -20 -2 -2 5.69 3.58 -20 2 -2 8.15 4.20 -20 -2 -1 2.45 3.46 -20 2 -1 6.46 3.83 -20 -2 0 3.89 4.77 -20 2 0 0.20 2.90 -20 -2 1 2.62 3.02 -20 2 1 -0.38 2.53 -20 2 2 8.24 3.53 -20 -2 2 7.89 4.18 -20 -2 3 28.26 6.50 -20 -2 4 1.50 2.45 -20 3 -6 6.72 4.90 -20 -3 -5 2.36 3.48 -20 3 -5 0.67 3.78 -20 -3 -4 12.94 5.19 -20 3 -4 5.03 3.71 -20 3 -3 3.51 4.03 -20 -3 -3 0.11 3.89 -20 3 -2 22.14 5.90 -20 -3 -2 32.00 7.68 -20 -3 -1 2.85 3.03 -20 3 -1 1.48 3.14 -20 -3 0 6.33 4.21 -20 3 0 7.93 4.15 -20 3 1 0.84 2.58 -20 -3 1 4.53 4.52 -20 -3 2 20.52 5.69 -20 -3 3 1.95 3.62 -20 -3 4 11.29 4.72 -20 -3 5 3.98 3.74 -20 4 -5 13.65 5.42 -20 4 -4 2.29 3.18 -20 -4 -4 -0.40 3.67 -20 -4 -3 17.02 7.09 -20 4 -3 7.64 4.62 -20 4 -2 -0.71 3.47 -20 -4 -2 -1.79 3.99 -20 -4 -1 9.90 4.76 -20 4 -1 3.22 3.63 -20 4 0 9.83 4.25 -20 -4 0 11.19 5.12 -20 -4 1 8.02 4.41 -20 5 -4 7.14 3.89 -20 5 -3 1.50 3.14 -20 5 -2 2.39 2.78 -20 5 -1 -0.18 2.67 -20 -5 -1 10.68 5.81 -20 5 0 1.48 2.55 -20 6 -2 -2.94 3.34 -20 6 -1 2.10 2.74 -21 0 -5 -6.41 4.37 -21 0 -4 14.13 6.08 -21 0 -3 -2.57 4.02 -21 0 -2 -3.70 3.59 -21 0 -1 5.21 3.88 -21 0 0 2.31 3.59 -21 0 1 -1.04 2.84 -21 0 2 3.33 3.21 -21 1 -5 6.16 4.09 -21 -1 -5 2.40 3.07 -21 1 -4 6.55 3.61 -21 -1 -4 8.01 4.78 -21 1 -3 29.51 7.05 -21 -1 -3 22.89 6.19 -21 1 -2 4.57 3.01 -21 -1 -2 5.32 3.91 -21 1 -1 -1.96 3.61 -21 -1 -1 5.10 3.77 -21 1 0 18.01 5.50 -21 -1 0 6.88 4.34 -21 -1 1 -2.53 3.66 -21 1 1 9.49 4.15 -21 -1 2 5.90 3.89 -21 1 2 13.98 4.77 -21 -1 3 27.47 6.11 -21 2 -5 8.94 5.16 -21 2 -4 2.83 4.03 -21 -2 -4 4.47 3.39 -21 -2 -3 8.38 5.40 -21 2 -3 -3.57 4.65 -21 -2 -2 10.02 5.01 -21 2 -2 8.98 4.09 -21 -2 -1 14.37 5.53 -21 2 -1 3.01 3.46 -21 -2 0 -1.13 3.55 -21 2 0 1.32 2.81 -21 -2 1 4.13 4.16 -21 2 1 8.47 3.99 -21 -2 2 4.17 3.56 -21 -2 3 5.26 3.27 -21 3 -4 -1.55 3.84 -21 -3 -3 15.86 5.58 -21 3 -3 10.10 4.68 -21 3 -2 -5.33 4.01 -21 -3 -2 3.17 4.55 -21 3 -1 14.47 4.88 -21 -3 -1 0.95 2.85 -21 -3 0 4.02 4.26 -21 3 0 2.70 3.05 -21 -3 1 14.14 5.66 -21 -3 2 3.16 3.85 -21 -3 3 10.85 4.47 -21 -3 4 -3.97 3.78 -21 4 -3 0.28 3.25 -21 4 -2 0.81 3.34 -21 4 -1 2.15 2.58 -21 -4 -1 5.41 4.00 -21 4 0 -0.18 2.67 -21 -4 0 -2.37 4.39 -21 -4 1 9.41 5.28 -21 -4 2 0.98 3.34 -21 -4 3 11.50 5.35 -21 -4 4 1.94 3.92 -21 5 -2 1.06 2.46 -21 5 -1 3.21 3.05 -22 0 -3 5.44 4.30 -22 0 -2 15.28 5.63 -22 0 -1 9.36 5.12 -22 0 0 19.85 6.14 -22 0 1 3.84 3.40 -22 0 2 12.82 4.74 -22 1 -3 3.17 3.33 -22 -1 -3 7.45 4.82 -22 1 -2 -2.91 3.02 -22 -1 -2 1.49 3.46 -22 1 -1 1.23 3.83 -22 -1 -1 2.46 3.95 -22 1 0 -1.38 3.00 -22 -1 0 -0.41 3.07 -22 1 1 0.46 2.91 -22 -1 1 0.08 3.12 -22 -1 2 2.38 2.89 -22 2 -3 6.67 4.67 -22 -2 -2 4.26 4.55 -22 2 -2 7.97 4.41 -22 -2 -1 1.73 3.38 -22 2 -1 5.95 4.49 -22 -2 0 -1.60 3.17 -22 2 0 -0.23 3.26 -22 -2 1 -1.17 3.32 -22 2 1 12.75 4.91 -22 -2 2 0.82 3.24 -22 -2 3 11.11 4.30 -22 3 -3 5.12 3.98 -22 3 -2 -1.67 3.22 -22 3 -1 2.52 2.99 -22 -3 -1 11.89 5.43 -22 3 0 -0.05 2.78 -22 -3 0 -5.23 4.61 -22 -3 1 11.57 5.14 -22 -3 2 -0.60 3.29 -22 -3 3 5.57 4.01 -22 4 -2 0.52 2.75 -22 4 -1 7.68 4.17 -22 -4 3 5.77 4.18 -22 -4 4 -2.06 3.70 -23 0 -1 4.65 3.83 -23 0 0 -3.69 4.48 -23 0 1 1.60 3.42 -23 1 -2 6.49 3.98 -23 1 -1 6.57 4.48 -23 -1 -1 -1.38 3.60 -23 1 0 4.65 4.00 -23 -1 0 2.81 2.90 -23 1 1 4.82 3.34 -23 -1 1 6.76 4.38 -23 -1 2 2.31 3.21 -23 2 -1 -4.53 3.95 -23 2 0 4.13 3.69 -23 -2 1 5.10 3.80 -23 -2 2 -2.64 3.88 -23 3 -1 3.87 4.04 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 22366 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, 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 0.40972(3) 0.92254(6) 0.53699(5) 0.06382(18) Uani 1 1 d . . . . . Zn2 Zn 0.53339(4) 0.99266(7) 0.71262(6) 0.0692(2) Uani 1 1 d . . . . . C1 C 0.5666(3) 0.8076(6) 0.5437(5) 0.0686(14) Uani 1 1 d . . . . . C2 C 0.6179(4) 0.7015(10) 0.4889(5) 0.091(2) Uani 1 1 d . . . . . C3 C 0.5979(6) 0.6672(13) 0.3890(7) 0.149(4) Uani 1 1 d . . . . . H3A H 0.605361 0.752846 0.346887 0.223 Uiso 1 1 calc GR . . . . H3B H 0.546122 0.638291 0.386764 0.223 Uiso 1 1 calc GR . . . . H3C H 0.628556 0.587033 0.364886 0.223 Uiso 1 1 calc GR . . . . C4 C 0.6787(4) 0.6438(10) 0.5405(8) 0.132(3) Uani 1 1 d . . . . . H4A H 0.710290 0.576141 0.508797 0.159 Uiso 1 1 calc R . . . . H4B H 0.687918 0.672578 0.607001 0.159 Uiso 1 1 calc R . . . . C5 C 0.3544(3) 0.8613(7) 0.3482(4) 0.0638(14) Uani 1 1 d . . . . . C6 C 0.3088(4) 0.7786(9) 0.2717(5) 0.0833(19) Uani 1 1 d . . . . . C7 C 0.2816(6) 0.6331(10) 0.2976(7) 0.145(4) Uani 1 1 d . . . . . H7A H 0.249664 0.597162 0.244398 0.218 Uiso 1 1 calc GR . . . . H7B H 0.253617 0.638349 0.359638 0.218 Uiso 1 1 calc GR . . . . H7C H 0.323227 0.566790 0.306014 0.218 Uiso 1 1 calc GR . . . . C8 C 0.2928(4) 0.8454(11) 0.1830(5) 0.120(3) Uani 1 1 d . . . . . H8A H 0.262981 0.797210 0.135424 0.144 Uiso 1 1 calc R . . . . H8B H 0.311552 0.939596 0.169299 0.144 Uiso 1 1 calc R . . . . C9 C 0.4511(4) 1.2188(7) 0.5956(5) 0.0734(17) Uani 1 1 d . . . . . C10 C 0.4397(5) 1.3825(8) 0.5842(7) 0.097(2) Uani 1 1 d . . . . . C11 C 0.3918(7) 1.4330(10) 0.5102(14) 0.190(7) Uani 1 1 d . . . . . H11A H 0.385991 1.534464 0.499636 0.229 Uiso 1 1 calc R . . . . H11B H 0.365119 1.365687 0.470728 0.229 Uiso 1 1 calc R . . . . C12 C 0.4820(7) 1.4767(8) 0.6469(8) 0.141(4) Uani 1 1 d . . . . . H12A H 0.464075 1.576755 0.640176 0.212 Uiso 1 1 calc GR . . . . H12B H 0.533799 1.472404 0.627429 0.212 Uiso 1 1 calc GR . . . . H12C H 0.476953 1.445377 0.716101 0.212 Uiso 1 1 calc GR . . . . C24 C 0.3698(7) 0.7806(13) 0.9331(6) 0.163(5) Uani 1 1 d . . . . . H24A H 0.344657 0.858503 0.969307 0.245 Uiso 1 1 calc GR . . . . H24B H 0.422712 0.799650 0.932274 0.245 Uiso 1 1 calc GR . . . . H24C H 0.360370 0.687308 0.965971 0.245 Uiso 1 1 calc GR . . . . C25 C 0.2765(5) 0.7125(10) 0.8034(7) 0.124(3) Uani 1 1 d . . . . . H25A H 0.245760 0.669174 0.852039 0.148 Uiso 1 1 calc R . . . . H25B H 0.262054 0.712751 0.735779 0.148 Uiso 1 1 calc R . . . . C26 C 0.3421(4) 0.7749(7) 0.8311(5) 0.0783(18) Uani 1 1 d . . . . . C27 C 0.3911(4) 0.8427(6) 0.7515(4) 0.0650(15) Uani 1 1 d . . . . . O1 O 0.5886(2) 0.8566(6) 0.6270(3) 0.0917(14) Uani 1 1 d . . . . . O2 O 0.5051(2) 0.8353(5) 0.5037(3) 0.0838(13) Uani 1 1 d . . . . . O3 O 0.4005(2) 0.9580(5) 0.3238(3) 0.0768(12) Uani 1 1 d . . . . . O4 O 0.3439(2) 0.8277(5) 0.4391(3) 0.0755(12) Uani 1 1 d . . . . . O5 O 0.4074(3) 1.1363(5) 0.5485(4) 0.0850(12) Uani 1 1 d . . . . . O6 O 0.5015(3) 1.1776(5) 0.6538(4) 0.0848(12) Uani 1 1 d . . . . . O7 O 0.4510(3) 0.8948(6) 0.7799(3) 0.0938(14) Uani 1 1 d . . . . . O8 O 0.3679(2) 0.8406(5) 0.6622(3) 0.0809(12) Uani 1 1 d . . . . . 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 0.0730(4) 0.0645(3) 0.0540(3) 0.0047(3) -0.0031(4) 0.0011(3) Zn2 0.0854(4) 0.0662(4) 0.0560(3) -0.0065(3) -0.0057(4) -0.0081(4) C1 0.073(4) 0.070(3) 0.063(3) -0.004(3) 0.006(4) -0.006(3) C2 0.069(4) 0.119(6) 0.086(4) -0.022(4) 0.007(4) 0.007(4) C3 0.156(8) 0.188(11) 0.103(6) -0.066(7) 0.011(6) 0.040(8) C4 0.092(5) 0.165(8) 0.140(7) -0.043(8) 0.008(6) 0.033(5) C5 0.063(3) 0.073(4) 0.055(3) 0.000(3) 0.005(3) 0.000(3) C6 0.083(5) 0.107(5) 0.061(4) -0.013(3) -0.008(3) -0.010(4) C7 0.181(10) 0.120(7) 0.135(7) -0.005(6) -0.049(7) -0.057(7) C8 0.114(6) 0.177(9) 0.071(4) 0.006(5) -0.019(4) -0.034(6) C9 0.096(5) 0.055(4) 0.069(4) 0.005(3) 0.017(4) 0.003(4) C10 0.116(6) 0.058(4) 0.117(5) 0.012(4) 0.022(5) 0.001(4) C11 0.196(11) 0.082(6) 0.29(2) 0.069(9) -0.078(13) -0.004(7) C12 0.214(12) 0.067(5) 0.143(8) 0.006(5) 0.050(8) -0.017(6) C24 0.228(11) 0.200(11) 0.062(5) 0.013(6) 0.012(6) -0.085(9) C25 0.121(7) 0.136(8) 0.114(6) 0.040(5) 0.012(5) -0.028(6) C26 0.092(5) 0.075(4) 0.068(4) 0.007(3) 0.010(4) -0.012(4) C27 0.087(4) 0.049(3) 0.060(3) -0.001(2) 0.008(3) -0.003(3) O1 0.096(3) 0.101(3) 0.078(3) -0.030(2) -0.011(3) 0.007(3) O2 0.079(3) 0.099(3) 0.073(3) -0.012(2) -0.007(2) 0.019(3) O3 0.089(3) 0.088(3) 0.054(2) 0.003(2) 0.001(2) -0.017(3) O4 0.075(2) 0.099(3) 0.052(2) 0.009(2) -0.001(2) -0.022(2) O5 0.109(3) 0.065(2) 0.081(3) 0.008(3) -0.008(3) 0.007(2) O6 0.101(3) 0.065(3) 0.088(3) 0.005(2) -0.001(3) -0.005(3) O7 0.104(4) 0.103(4) 0.074(3) 0.011(2) -0.006(3) -0.035(3) O8 0.096(3) 0.093(3) 0.054(2) 0.010(2) -0.002(2) -0.013(3) 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' 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_ _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 O2 Zn1 O4 101.67(18) . . ? O2 Zn1 O5 116.3(2) . . ? O2 Zn1 O8 112.08(19) . . ? O4 Zn1 O8 99.54(18) . . ? O5 Zn1 O4 118.5(2) . . ? O5 Zn1 O8 107.5(2) . . ? O3 Zn2 O1 106.19(19) 2_675 . ? O6 Zn2 O1 117.5(2) . . ? O6 Zn2 O3 106.7(2) . 2_675 ? O6 Zn2 O7 110.9(2) . . ? O7 Zn2 O1 111.5(2) . . ? O7 Zn2 O3 102.69(19) . 2_675 ? O1 C1 C2 117.1(6) . . ? O2 C1 C2 117.3(6) . . ? O2 C1 O1 125.5(5) . . ? C3 C2 C1 115.9(7) . . ? C4 C2 C1 118.5(7) . . ? C4 C2 C3 125.5(8) . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C2 C4 H4A 120.0 . . ? C2 C4 H4B 120.0 . . ? H4A C4 H4B 120.0 . . ? O3 C5 C6 122.3(5) . . ? O3 C5 O4 121.1(6) . . ? O4 C5 C6 116.5(6) . . ? C7 C6 C5 118.4(6) . . ? C8 C6 C5 118.7(7) . . ? C8 C6 C7 122.8(7) . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7B 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C6 C8 H8A 120.0 . . ? C6 C8 H8B 120.0 . . ? H8A C8 H8B 120.0 . . ? O5 C9 C10 116.9(7) . . ? O6 C9 C10 117.1(7) . . ? O6 C9 O5 125.9(6) . . ? C11 C10 C9 118.8(9) . . ? C11 C10 C12 123.5(8) . . ? C12 C10 C9 117.6(8) . . ? C10 C11 H11A 120.0 . . ? C10 C11 H11B 120.0 . . ? H11A C11 H11B 120.0 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C26 C24 H24A 109.5 . . ? C26 C24 H24B 109.5 . . ? C26 C24 H24C 109.5 . . ? H25A C25 H25B 120.0 . . ? C26 C25 H25A 120.0 . . ? C26 C25 H25B 120.0 . . ? C24 C26 C27 116.4(7) . . ? C25 C26 C24 124.5(7) . . ? C25 C26 C27 119.1(6) . . ? O7 C27 C26 116.8(6) . . ? O7 C27 O8 125.7(6) . . ? O8 C27 C26 117.5(6) . . ? C1 O1 Zn2 125.4(4) . . ? C1 O2 Zn1 139.9(4) . . ? C5 O3 Zn2 139.6(4) . 2_674 ? C5 O4 Zn1 116.2(4) . . ? C9 O5 Zn1 128.4(4) . . ? C9 O6 Zn2 136.3(4) . . ? C27 O7 Zn2 134.3(4) . . ? C27 O8 Zn1 131.6(4) . . ? 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 O2 1.925(4) . ? Zn1 O4 1.943(4) . ? Zn1 O5 1.932(4) . ? Zn1 O8 1.958(4) . ? Zn2 O1 1.936(4) . ? Zn2 O3 1.935(4) 2_675 ? Zn2 O6 1.924(5) . ? Zn2 O7 1.930(5) . ? C1 C2 1.508(9) . ? C1 O1 1.248(7) . ? C1 O2 1.241(7) . ? C2 C3 1.401(10) . ? C2 C4 1.382(11) . ? C3 H3A 0.9600 . ? C3 H3B 0.9600 . ? C3 H3C 0.9600 . ? C4 H4A 0.9300 . ? C4 H4B 0.9300 . ? C5 C6 1.496(8) . ? C5 O3 1.241(7) . ? C5 O4 1.251(6) . ? C6 C7 1.439(10) . ? C6 C8 1.347(9) . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C8 H8A 0.9300 . ? C8 H8B 0.9300 . ? C9 C10 1.496(9) . ? C9 O5 1.244(8) . ? C9 O6 1.239(8) . ? C10 C11 1.376(15) . ? C10 C12 1.405(13) . ? C11 H11A 0.9300 . ? C11 H11B 0.9300 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C24 C26 1.435(10) . ? C25 H25A 0.9300 . ? C25 H25B 0.9300 . ? C25 C26 1.348(10) . ? C26 C27 1.496(9) . ? C27 O7 1.225(7) . ? C27 O8 1.251(7) . ?