#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:58:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179736 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/32/7003277.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_7003277
loop_
_publ_author_name
'Datta, Simmi'
'Gamer, Michael T.'
'Roesky, Peter W.'
_publ_section_title
;
 TADDOLate complexes of zinc
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              1761
_journal_page_last               1764
_journal_paper_doi               10.1039/b715123c
_journal_year                    2008
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C72 H78 O10 Zn3, C7 H8'
_chemical_formula_sum            'C79 H86 O10 Zn3'
_chemical_formula_weight         1391.59
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             05-05-18
_audit_creation_method           'STOE X-RED'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.115(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6229(8)
_cell_length_b                   22.6729(9)
_cell_length_c                   12.8913(8)
_cell_measurement_temperature    173(2)
_cell_volume                     3418.0(4)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_publication_material  'X-STEP32, Microsoft Word'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24722
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  0.7718
_exptl_absorpt_correction_T_min  0.7230
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.007(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         17861
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0332P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                13860
_reflns_number_total             17861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715123c.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7003277
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.2961(3) -0.13475(17) -0.2249(3) 0.0398(9) Uani 1 1 d . . .
H1A H -0.2983 -0.1428 -0.1511 0.060 Uiso 1 1 calc R . .
H1B H -0.3624 -0.1530 -0.2829 0.060 Uiso 1 1 calc R . .
H1C H -0.2979 -0.0920 -0.2372 0.060 Uiso 1 1 calc R . .
C2 C 0.4319(3) -0.30720(15) -0.1725(3) 0.0310(7) Uani 1 1 d . . .
H2A H 0.4436 -0.3381 -0.1160 0.047 Uiso 1 1 calc R . .
H2B H 0.4951 -0.2789 -0.1460 0.047 Uiso 1 1 calc R . .
H2C H 0.4291 -0.3250 -0.2427 0.047 Uiso 1 1 calc R . .
C3 C 0.0646(3) -0.10761(12) -0.0778(2) 0.0185(6) Uani 1 1 d . . .
C4 C 0.1897(2) -0.12628(12) -0.0031(2) 0.0170(6) Uani 1 1 d . . .
H4 H 0.2351 -0.1302 -0.0517 0.020 Uiso 1 1 calc R . .
C5 C 0.1992(2) -0.18402(12) 0.0622(2) 0.0161(5) Uani 1 1 d . . .
H5 H 0.1203 -0.1984 0.0489 0.019 Uiso 1 1 calc R . .
C6 C 0.2658(2) -0.23451(14) 0.0309(2) 0.0177(5) Uani 1 1 d . . .
C7 C 0.0651(3) -0.05338(12) -0.1499(2) 0.0174(5) Uani 1 1 d . . .
C8 C -0.0404(3) -0.03070(13) -0.2215(2) 0.0223(6) Uani 1 1 d . . .
H8 H -0.1091 -0.0469 -0.2196 0.027 Uiso 1 1 calc R . .
C9 C -0.0463(3) 0.01496(14) -0.2952(2) 0.0267(7) Uani 1 1 d . . .
H9 H -0.1187 0.0294 -0.3436 0.032 Uiso 1 1 calc R . .
C10 C 0.0530(3) 0.03957(14) -0.2987(3) 0.0288(7) Uani 1 1 d . . .
H10 H 0.0490 0.0705 -0.3499 0.035 Uiso 1 1 calc R . .
C11 C 0.1575(3) 0.01861(13) -0.2271(3) 0.0270(7) Uani 1 1 d . . .
H11 H 0.2258 0.0356 -0.2283 0.032 Uiso 1 1 calc R . .
C12 C 0.1640(3) -0.02718(13) -0.1528(2) 0.0232(6) Uani 1 1 d . . .
H12 H 0.2367 -0.0408 -0.1035 0.028 Uiso 1 1 calc R . .
C13 C -0.0032(3) -0.09374(12) -0.0040(2) 0.0197(6) Uani 1 1 d . . .
C14 C -0.0629(3) -0.13827(14) 0.0251(2) 0.0235(6) Uani 1 1 d . . .
H14 H -0.0621 -0.1772 -0.0017 0.028 Uiso 1 1 calc R . .
C15 C -0.1237(3) -0.12616(15) 0.0933(3) 0.0323(8) Uani 1 1 d . . .
H15 H -0.1636 -0.1569 0.1131 0.039 Uiso 1 1 calc R . .
C16 C -0.1262(3) -0.06952(17) 0.1322(3) 0.0399(9) Uani 1 1 d . . .
H16 H -0.1676 -0.0613 0.1787 0.048 Uiso 1 1 calc R . .
C17 C -0.0684(3) -0.02503(15) 0.1032(3) 0.0326(8) Uani 1 1 d . . .
H17 H -0.0703 0.0140 0.1291 0.039 Uiso 1 1 calc R . .
C18 C -0.0071(3) -0.03742(13) 0.0360(3) 0.0252(7) Uani 1 1 d . . .
H18 H 0.0330 -0.0065 0.0169 0.030 Uiso 1 1 calc R . .
C19 C 0.2432(3) -0.29389(13) 0.0759(2) 0.0214(6) Uani 1 1 d . . .
C20 C 0.2718(3) -0.34576(13) 0.0343(2) 0.0248(6) Uani 1 1 d . . .
H20 H 0.3055 -0.3436 -0.0202 0.030 Uiso 1 1 calc R . .
C21 C 0.2517(3) -0.40027(15) 0.0712(3) 0.0334(8) Uani 1 1 d . . .
H21 H 0.2693 -0.4352 0.0401 0.040 Uiso 1 1 calc R . .
C22 C 0.2062(4) -0.40429(15) 0.1530(3) 0.0406(9) Uani 1 1 d . . .
H22 H 0.1924 -0.4418 0.1785 0.049 Uiso 1 1 calc R . .
C23 C 0.1811(4) -0.35347(16) 0.1971(3) 0.0417(9) Uani 1 1 d . . .
H23 H 0.1511 -0.3561 0.2543 0.050 Uiso 1 1 calc R . .
C24 C 0.1988(3) -0.29826(15) 0.1595(3) 0.0319(8) Uani 1 1 d . . .
H24 H 0.1808 -0.2636 0.1908 0.038 Uiso 1 1 calc R . .
C25 C 0.3947(3) -0.22237(12) 0.0746(2) 0.0194(6) Uani 1 1 d . . .
C26 C 0.4681(3) -0.24656(13) 0.1750(2) 0.0260(7) Uani 1 1 d . . .
H26 H 0.4378 -0.2712 0.2168 0.031 Uiso 1 1 calc R . .
C27 C 0.5845(3) -0.23544(18) 0.2153(2) 0.0329(7) Uani 1 1 d . . .
H27 H 0.6334 -0.2529 0.2835 0.040 Uiso 1 1 calc R . .
C28 C 0.6299(3) -0.19879(16) 0.1561(3) 0.0326(7) Uani 1 1 d . . .
H28 H 0.7095 -0.1904 0.1843 0.039 Uiso 1 1 calc R . .
C29 C 0.5583(3) -0.17464(16) 0.0557(3) 0.0300(7) Uani 1 1 d . . .
H29 H 0.5890 -0.1498 0.0146 0.036 Uiso 1 1 calc R . .
C30 C 0.4421(3) -0.18642(13) 0.0147(2) 0.0227(6) Uani 1 1 d . . .
H30 H 0.3939 -0.1699 -0.0549 0.027 Uiso 1 1 calc R . .
C31 C 0.2824(3) -0.10670(13) 0.1897(2) 0.0250(6) Uani 1 1 d . . .
C32 C 0.2232(3) -0.07799(15) 0.2597(3) 0.0329(8) Uani 1 1 d . . .
H32A H 0.1419 -0.0884 0.2290 0.049 Uiso 1 1 calc R . .
H32B H 0.2314 -0.0351 0.2580 0.049 Uiso 1 1 calc R . .
H32C H 0.2581 -0.0920 0.3371 0.049 Uiso 1 1 calc R . .
C33 C 0.4116(3) -0.09949(17) 0.2437(3) 0.0368(8) Uani 1 1 d . . .
H33A H 0.4405 -0.1201 0.3158 0.055 Uiso 1 1 calc R . .
H33B H 0.4307 -0.0575 0.2557 0.055 Uiso 1 1 calc R . .
H33C H 0.4470 -0.1162 0.1944 0.055 Uiso 1 1 calc R . .
C34 C 0.0715(3) -0.31388(12) -0.3815(2) 0.0191(6) Uani 1 1 d . . .
C35 C -0.0536(2) -0.32871(12) -0.3934(2) 0.0174(6) Uani 1 1 d . . .
H35 H -0.1033 -0.2937 -0.4258 0.021 Uiso 1 1 calc R . .
C36 C -0.0724(3) -0.34867(12) -0.2868(2) 0.0192(6) Uani 1 1 d . . .
H36 H 0.0036 -0.3513 -0.2235 0.023 Uiso 1 1 calc R . .
C37 C -0.1504(3) -0.30609(12) -0.2527(2) 0.0171(6) Uani 1 1 d . . .
C38 C 0.0677(3) -0.28379(12) -0.4909(2) 0.0214(6) Uani 1 1 d . . .
C39 C 0.1698(3) -0.26211(15) -0.4936(2) 0.0285(7) Uani 1 1 d . . .
H39 H 0.2392 -0.2682 -0.4313 0.034 Uiso 1 1 calc R . .
C40 C 0.1712(3) -0.23150(17) -0.5869(3) 0.0365(8) Uani 1 1 d . . .
H40 H 0.2413 -0.2167 -0.5876 0.044 Uiso 1 1 calc R . .
C41 C 0.0703(4) -0.22265(15) -0.6787(3) 0.0378(9) Uani 1 1 d . . .
H41 H 0.0705 -0.2006 -0.7413 0.045 Uiso 1 1 calc R . .
C42 C -0.0298(3) -0.24612(15) -0.6781(3) 0.0356(8) Uani 1 1 d . . .
H42 H -0.0985 -0.2414 -0.7419 0.043 Uiso 1 1 calc R . .
C43 C -0.0318(3) -0.27684(14) -0.5849(2) 0.0271(7) Uani 1 1 d . . .
H43 H -0.1016 -0.2930 -0.5859 0.033 Uiso 1 1 calc R . .
C44 C 0.1465(3) -0.36886(13) -0.3564(2) 0.0214(6) Uani 1 1 d . . .
C45 C 0.1910(3) -0.39209(13) -0.2476(3) 0.0256(6) Uani 1 1 d . . .
H45 H 0.1712 -0.3740 -0.1908 0.031 Uiso 1 1 calc R . .
C46 C 0.2632(3) -0.44078(15) -0.2204(3) 0.0336(8) Uani 1 1 d . . .
H46 H 0.2908 -0.4560 -0.1463 0.040 Uiso 1 1 calc R . .
C47 C 0.2946(3) -0.46683(15) -0.3005(3) 0.0427(9) Uani 1 1 d . . .
H47 H 0.3459 -0.4993 -0.2816 0.051 Uiso 1 1 calc R . .
C48 C 0.2505(3) -0.44540(16) -0.4097(3) 0.0427(9) Uani 1 1 d . . .
H48 H 0.2711 -0.4638 -0.4657 0.051 Uiso 1 1 calc R . .
C49 C 0.1770(3) -0.39750(14) -0.4373(3) 0.0310(7) Uani 1 1 d . . .
H49 H 0.1467 -0.3838 -0.5125 0.037 Uiso 1 1 calc R . .
C50 C -0.2737(3) -0.30634(13) -0.3382(2) 0.0207(6) Uani 1 1 d . . .
C51 C -0.3525(3) -0.34755(15) -0.3302(3) 0.0295(7) Uani 1 1 d . . .
H51 H -0.3294 -0.3755 -0.2709 0.035 Uiso 1 1 calc R . .
C52 C -0.4641(3) -0.34814(18) -0.4080(3) 0.0394(9) Uani 1 1 d . . .
H52 H -0.5167 -0.3765 -0.4016 0.047 Uiso 1 1 calc R . .
C53 C -0.4995(3) -0.3076(2) -0.4953(3) 0.0438(10) Uani 1 1 d . . .
H53 H -0.5760 -0.3080 -0.5484 0.053 Uiso 1 1 calc R . .
C54 C -0.4222(3) -0.2665(2) -0.5041(3) 0.0390(8) Uani 1 1 d . . .
H54 H -0.4459 -0.2384 -0.5630 0.047 Uiso 1 1 calc R . .
C55 C -0.3096(3) -0.26624(16) -0.4269(2) 0.0283(6) Uani 1 1 d . . .
H55 H -0.2568 -0.2384 -0.4348 0.034 Uiso 1 1 calc R . .
C56 C -0.1505(2) -0.32191(12) -0.1364(2) 0.0189(6) Uani 1 1 d . . .
C57 C -0.0926(3) -0.36916(13) -0.0723(2) 0.0260(7) Uani 1 1 d . . .
H57 H -0.0504 -0.3949 -0.1006 0.031 Uiso 1 1 calc R . .
C58 C -0.0952(3) -0.37969(15) 0.0331(3) 0.0329(8) Uani 1 1 d . . .
H58 H -0.0538 -0.4120 0.0764 0.039 Uiso 1 1 calc R . .
C59 C -0.1573(3) -0.34355(15) 0.0752(3) 0.0337(8) Uani 1 1 d . . .
H59 H -0.1593 -0.3509 0.1471 0.040 Uiso 1 1 calc R . .
C60 C -0.2171(3) -0.29628(15) 0.0112(3) 0.0328(8) Uani 1 1 d . . .
H60 H -0.2603 -0.2711 0.0391 0.039 Uiso 1 1 calc R . .
C61 C -0.2137(3) -0.28596(13) -0.0932(3) 0.0268(7) Uani 1 1 d . . .
H61 H -0.2554 -0.2537 -0.1364 0.032 Uiso 1 1 calc R . .
C62 C -0.1340(3) -0.42460(13) -0.4213(2) 0.0231(6) Uani 1 1 d . . .
C63 C -0.2584(3) -0.43512(16) -0.4915(3) 0.0340(8) Uani 1 1 d . . .
H63A H -0.3010 -0.3982 -0.4992 0.051 Uiso 1 1 calc R . .
H63B H -0.2892 -0.4648 -0.4553 0.051 Uiso 1 1 calc R . .
H63C H -0.2658 -0.4492 -0.5658 0.051 Uiso 1 1 calc R . .
C64 C -0.0610(3) -0.47955(13) -0.4121(3) 0.0285(7) Uani 1 1 d . . .
H64A H -0.0654 -0.4912 -0.4868 0.043 Uiso 1 1 calc R . .
H64B H -0.0894 -0.5118 -0.3789 0.043 Uiso 1 1 calc R . .
H64C H 0.0186 -0.4710 -0.3646 0.043 Uiso 1 1 calc R . .
C65 C -0.0687(4) -0.13336(17) -0.4332(3) 0.0392(9) Uani 1 1 d . . .
H65A H -0.0348 -0.1729 -0.4320 0.047 Uiso 1 1 calc R . .
H65B H -0.0086 -0.1067 -0.3840 0.047 Uiso 1 1 calc R . .
C66 C -0.1175(5) -0.1095(2) -0.5510(4) 0.0627(14) Uani 1 1 d . . .
H66A H -0.1031 -0.0666 -0.5524 0.075 Uiso 1 1 calc R . .
H66B H -0.0847 -0.1300 -0.5998 0.075 Uiso 1 1 calc R . .
C67 C -0.2420(5) -0.1220(2) -0.5863(3) 0.0709(17) Uani 1 1 d . . .
H67A H -0.2600 -0.1630 -0.6139 0.085 Uiso 1 1 calc R . .
H67B H -0.2882 -0.0944 -0.6456 0.085 Uiso 1 1 calc R . .
C68 C -0.2626(4) -0.11288(17) -0.4800(3) 0.0448(10) Uani 1 1 d . . .
H68A H -0.2709 -0.0704 -0.4666 0.054 Uiso 1 1 calc R . .
H68B H -0.3321 -0.1340 -0.4825 0.054 Uiso 1 1 calc R . .
C69 C 0.2232(4) -0.13858(17) -0.3211(4) 0.0486(11) Uani 1 1 d . . .
H69A H 0.1953 -0.1211 -0.2658 0.058 Uiso 1 1 calc R . .
H69B H 0.1578 -0.1573 -0.3812 0.058 Uiso 1 1 calc R . .
C70 C 0.2748(4) -0.0926(2) -0.3684(4) 0.0587(13) Uani 1 1 d . . .
H70A H 0.2987 -0.0582 -0.3176 0.070 Uiso 1 1 calc R . .
H70B H 0.2197 -0.0792 -0.4421 0.070 Uiso 1 1 calc R . .
C71 C 0.3767(4) -0.12157(17) -0.3805(3) 0.0429(9) Uani 1 1 d . . .
H71A H 0.4395 -0.0929 -0.3673 0.051 Uiso 1 1 calc R . .
H71B H 0.3561 -0.1387 -0.4563 0.051 Uiso 1 1 calc R . .
C72 C 0.4112(3) -0.16918(19) -0.2925(3) 0.0403(8) Uani 1 1 d . . .
H72A H 0.4361 -0.2050 -0.3208 0.048 Uiso 1 1 calc R . .
H72B H 0.4746 -0.1555 -0.2243 0.048 Uiso 1 1 calc R . .
C73 C 0.3968(4) 0.0549(2) 0.0824(4) 0.0673(14) Uani 1 1 d . . .
H73A H 0.3237 0.0346 0.0655 0.101 Uiso 1 1 calc R . .
H73B H 0.3871 0.0971 0.0925 0.101 Uiso 1 1 calc R . .
H73C H 0.4539 0.0386 0.1512 0.101 Uiso 1 1 calc R . .
C74 C 0.4370(4) 0.0462(2) -0.0139(4) 0.0547(11) Uani 1 1 d . . .
C75 C 0.4283(4) 0.0907(2) -0.0910(4) 0.0582(12) Uani 1 1 d . . .
H75 H 0.4003 0.1282 -0.0808 0.070 Uiso 1 1 calc R . .
C76 C 0.4591(5) 0.0819(3) -0.1821(5) 0.0741(15) Uani 1 1 d . . .
H76 H 0.4522 0.1129 -0.2338 0.089 Uiso 1 1 calc R . .
C77 C 0.5005(5) 0.0269(3) -0.1965(6) 0.087(2) Uani 1 1 d . . .
H77 H 0.5202 0.0196 -0.2596 0.105 Uiso 1 1 calc R . .
C78 C 0.5128(5) -0.0168(3) -0.1189(7) 0.089(2) Uani 1 1 d . . .
H78 H 0.5439 -0.0538 -0.1269 0.107 Uiso 1 1 calc R . .
C79 C 0.4801(5) -0.0071(2) -0.0291(6) 0.0767(17) Uani 1 1 d . . .
H79 H 0.4877 -0.0380 0.0230 0.092 Uiso 1 1 calc R . .
O1 O 0.01225(17) -0.15458(8) -0.15282(16) 0.0174(4) Uani 1 1 d . . .
O2 O 0.24135(19) -0.08242(9) 0.07957(16) 0.0222(4) Uani 1 1 d . . .
O3 O 0.25325(18) -0.16778(10) 0.17746(15) 0.0240(4) Uani 1 1 d . . .
O4 O 0.22119(16) -0.23697(10) -0.08802(14) 0.0178(4) Uani 1 1 d . . .
O5 O 0.11968(16) -0.27266(9) -0.29241(14) 0.0171(4) Uani 1 1 d . . .
O6 O -0.0932(2) -0.37730(9) -0.46913(16) 0.0230(5) Uani 1 1 d . . .
O7 O -0.1202(2) -0.40609(9) -0.31055(16) 0.0240(5) Uani 1 1 d . . .
O8 O -0.10106(17) -0.24914(8) -0.24579(16) 0.0177(4) Uani 1 1 d . . .
O9 O -0.1627(2) -0.13689(11) -0.39605(18) 0.0336(5) Uani 1 1 d . . .
O10 O 0.31024(19) -0.18134(9) -0.26826(18) 0.0280(5) Uani 1 1 d . . .
Zn1 Zn -0.15570(3) -0.167321(14) -0.23208(3) 0.02157(8) Uani 1 1 d . . .
Zn2 Zn 0.06228(3) -0.232790(13) -0.18670(2) 0.01580(7) Uani 1 1 d . . .
Zn3 Zn 0.28805(3) -0.266551(14) -0.19784(3) 0.01898(7) Uani 1 1 d . . .
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
O1 C3 C13 110.5(2) . . ?
O1 C3 C7 107.1(2) . . ?
C13 C3 C7 109.9(2) . . ?
O1 C3 C4 108.6(2) . . ?
C13 C3 C4 110.0(2) . . ?
C7 C3 C4 110.8(2) . . ?
O2 C4 C5 105.4(2) . . ?
O2 C4 C3 110.1(2) . . ?
C5 C4 C3 114.9(2) . . ?
O3 C5 C4 105.0(2) . . ?
O3 C5 C6 111.4(2) . . ?
C4 C5 C6 115.0(2) . . ?
O4 C6 C25 109.8(2) . . ?
O4 C6 C19 108.6(2) . . ?
C25 C6 C19 110.0(2) . . ?
O4 C6 C5 105.9(2) . . ?
C25 C6 C5 111.9(2) . . ?
C19 C6 C5 110.5(2) . . ?
C12 C7 C8 117.6(3) . . ?
C12 C7 C3 124.2(3) . . ?
C8 C7 C3 118.1(3) . . ?
C9 C8 C7 121.1(3) . . ?
C10 C9 C8 120.4(3) . . ?
C11 C10 C9 119.2(3) . . ?
C10 C11 C12 120.7(3) . . ?
C11 C12 C7 120.9(3) . . ?
C18 C13 C14 118.0(3) . . ?
C18 C13 C3 121.8(3) . . ?
C14 C13 C3 120.2(3) . . ?
C13 C14 C15 120.6(3) . . ?
C16 C15 C14 120.2(3) . . ?
C17 C16 C15 119.7(3) . . ?
C16 C17 C18 119.8(3) . . ?
C13 C18 C17 121.6(3) . . ?
C24 C19 C20 118.4(3) . . ?
C24 C19 C6 122.8(3) . . ?
C20 C19 C6 118.8(3) . . ?
C21 C20 C19 120.9(3) . . ?
C22 C21 C20 120.4(3) . . ?
C23 C22 C21 119.2(3) . . ?
C22 C23 C24 121.2(3) . . ?
C23 C24 C19 119.9(3) . . ?
C26 C25 C30 118.0(3) . . ?
C26 C25 C6 120.9(2) . . ?
C30 C25 C6 121.0(2) . . ?
C27 C26 C25 121.2(3) . . ?
C26 C27 C28 120.1(3) . . ?
C29 C28 C27 119.5(3) . . ?
C28 C29 C30 120.4(3) . . ?
C29 C30 C25 120.8(3) . . ?
O3 C31 O2 106.4(2) . . ?
O3 C31 C32 108.6(3) . . ?
O2 C31 C32 110.5(3) . . ?
O3 C31 C33 110.0(3) . . ?
O2 C31 C33 109.8(3) . . ?
C32 C31 C33 111.4(3) . . ?
O5 C34 C44 108.8(2) . . ?
O5 C34 C38 107.5(2) . . ?
C44 C34 C38 110.9(2) . . ?
O5 C34 C35 109.2(2) . . ?
C44 C34 C35 111.6(2) . . ?
C38 C34 C35 108.7(2) . . ?
O6 C35 C36 104.4(2) . . ?
O6 C35 C34 108.3(2) . . ?
C36 C35 C34 117.5(2) . . ?
O7 C36 C35 105.8(2) . . ?
O7 C36 C37 111.5(2) . . ?
C35 C36 C37 113.2(2) . . ?
O8 C37 C50 110.5(2) . . ?
O8 C37 C56 108.1(2) . . ?
C50 C37 C56 109.1(2) . . ?
O8 C37 C36 105.8(2) . . ?
C50 C37 C36 111.9(2) . . ?
C56 C37 C36 111.3(2) . . ?
C43 C38 C39 118.7(3) . . ?
C43 C38 C34 123.5(3) . . ?
C39 C38 C34 117.8(3) . . ?
C38 C39 C40 120.7(3) . . ?
C41 C40 C39 120.1(3) . . ?
C42 C41 C40 119.3(3) . . ?
C41 C42 C43 120.8(3) . . ?
C38 C43 C42 120.3(3) . . ?
C49 C44 C45 116.9(3) . . ?
C49 C44 C34 123.0(3) . . ?
C45 C44 C34 120.1(3) . . ?
C46 C45 C44 121.8(3) . . ?
C47 C46 C45 120.1(3) . . ?
C46 C47 C48 119.5(3) . . ?
C49 C48 C47 120.5(3) . . ?
C48 C49 C44 121.2(3) . . ?
C55 C50 C51 118.4(3) . . ?
C55 C50 C37 121.1(3) . . ?
C51 C50 C37 120.5(3) . . ?
C52 C51 C50 120.7(3) . . ?
C51 C52 C53 120.5(3) . . ?
C54 C53 C52 119.3(3) . . ?
C53 C54 C55 120.4(4) . . ?
C54 C55 C50 120.7(3) . . ?
C57 C56 C61 117.8(3) . . ?
C57 C56 C37 124.6(3) . . ?
C61 C56 C37 117.5(2) . . ?
C56 C57 C58 121.0(3) . . ?
C59 C58 C57 120.5(3) . . ?
C58 C59 C60 119.1(3) . . ?
C61 C60 C59 120.0(3) . . ?
C60 C61 C56 121.5(3) . . ?
O6 C62 O7 106.4(2) . . ?
O6 C62 C63 108.9(3) . . ?
O7 C62 C63 110.7(2) . . ?
O6 C62 C64 110.0(2) . . ?
O7 C62 C64 108.5(2) . . ?
C63 C62 C64 112.3(3) . . ?
O9 C65 C66 106.2(3) . . ?
C67 C66 C65 102.9(4) . . ?
C66 C67 C68 102.7(3) . . ?
O9 C68 C67 103.4(4) . . ?
O10 C69 C70 107.2(3) . . ?
C69 C70 C71 105.2(3) . . ?
C70 C71 C72 104.5(3) . . ?
O10 C72 C71 105.7(3) . . ?
C79 C74 C75 117.8(5) . . ?
C79 C74 C73 120.3(5) . . ?
C75 C74 C73 121.9(4) . . ?
C76 C75 C74 122.1(5) . . ?
C75 C76 C77 118.8(6) . . ?
C78 C77 C76 119.6(6) . . ?
C77 C78 C79 120.4(6) . . ?
C74 C79 C78 121.2(6) . . ?
C3 O1 Zn2 135.47(17) . . ?
C3 O1 Zn1 126.02(17) . . ?
Zn2 O1 Zn1 97.04(8) . . ?
C4 O2 C31 111.6(2) . . ?
C31 O3 C5 111.6(2) . . ?
C6 O4 Zn2 126.89(15) . . ?
C6 O4 Zn3 132.03(16) . . ?
Zn2 O4 Zn3 99.17(8) . . ?
C34 O5 Zn2 134.06(17) . . ?
C34 O5 Zn3 124.33(17) . . ?
Zn2 O5 Zn3 97.33(8) . . ?
C62 O6 C35 112.0(2) . . ?
C36 O7 C62 111.4(2) . . ?
C37 O8 Zn2 124.92(17) . . ?
C37 O8 Zn1 133.37(17) . . ?
Zn2 O8 Zn1 97.92(8) . . ?
C68 O9 C65 109.3(3) . . ?
C68 O9 Zn1 123.7(2) . . ?
C65 O9 Zn1 126.8(2) . . ?
C69 O10 C72 110.4(3) . . ?
C69 O10 Zn3 126.7(2) . . ?
C72 O10 Zn3 121.1(2) . . ?
C1 Zn1 O1 136.71(14) . . ?
C1 Zn1 O8 134.46(13) . . ?
O1 Zn1 O8 81.10(8) . . ?
C1 Zn1 O9 102.63(13) . . ?
O1 Zn1 O9 95.58(8) . . ?
O8 Zn1 O9 95.52(8) . . ?
C1 Zn1 Zn2 164.69(12) . . ?
O1 Zn1 Zn2 41.32(5) . . ?
O8 Zn1 Zn2 40.23(6) . . ?
O9 Zn1 Zn2 92.57(6) . . ?
O4 Zn2 O8 158.95(8) . . ?
O4 Zn2 O1 103.68(8) . . ?
O8 Zn2 O1 83.01(8) . . ?
O4 Zn2 O5 82.70(8) . . ?
O8 Zn2 O5 104.55(8) . . ?
O1 Zn2 O5 141.82(8) . . ?
O4 Zn2 Zn1 143.70(6) . . ?
O8 Zn2 Zn1 41.85(5) . . ?
O1 Zn2 Zn1 41.64(6) . . ?
O5 Zn2 Zn1 129.77(6) . . ?
O4 Zn2 Zn3 41.47(5) . . ?
O8 Zn2 Zn3 144.75(6) . . ?
O1 Zn2 Zn3 128.59(6) . . ?
O5 Zn2 Zn3 41.74(5) . . ?
Zn1 Zn2 Zn3 159.731(14) . . ?
C2 Zn3 O4 130.43(11) . . ?
C2 Zn3 O5 140.44(12) . . ?
O4 Zn3 O5 79.80(7) . . ?
C2 Zn3 O10 103.26(12) . . ?
O4 Zn3 O10 98.62(8) . . ?
O5 Zn3 O10 94.58(8) . . ?
C2 Zn3 Zn2 162.08(10) . . ?
O4 Zn3 Zn2 39.36(5) . . ?
O5 Zn3 Zn2 40.93(5) . . ?
O10 Zn3 Zn2 93.81(6) . . ?
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
C1 Zn1 1.954(3) . ?
C2 Zn3 1.951(3) . ?
C3 O1 1.423(3) . ?
C3 C13 1.534(4) . ?
C3 C7 1.542(4) . ?
C3 C4 1.566(4) . ?
C4 O2 1.424(3) . ?
C4 C5 1.536(4) . ?
C5 O3 1.430(3) . ?
C5 C6 1.561(4) . ?
C6 O4 1.421(3) . ?
C6 C25 1.533(4) . ?
C6 C19 1.535(4) . ?
C7 C12 1.395(4) . ?
C7 C8 1.402(4) . ?
C8 C9 1.388(4) . ?
C9 C10 1.388(5) . ?
C10 C11 1.379(5) . ?
C11 C12 1.393(4) . ?
C13 C18 1.385(4) . ?
C13 C14 1.393(4) . ?
C14 C15 1.395(4) . ?
C15 C16 1.383(5) . ?
C16 C17 1.377(5) . ?
C17 C18 1.390(4) . ?
C19 C24 1.391(4) . ?
C19 C20 1.396(4) . ?
C20 C21 1.382(4) . ?
C21 C22 1.381(5) . ?
C22 C23 1.373(5) . ?
C23 C24 1.391(5) . ?
C25 C26 1.390(4) . ?
C25 C30 1.402(4) . ?
C26 C27 1.386(4) . ?
C27 C28 1.390(5) . ?
C28 C29 1.382(5) . ?
C29 C30 1.386(4) . ?
C31 O3 1.426(4) . ?
C31 O2 1.426(4) . ?
C31 C32 1.517(4) . ?
C31 C33 1.523(5) . ?
C34 O5 1.427(3) . ?
C34 C44 1.525(4) . ?
C34 C38 1.551(4) . ?
C34 C35 1.564(4) . ?
C35 O6 1.432(3) . ?
C35 C36 1.547(4) . ?
C36 O7 1.419(3) . ?
C36 C37 1.557(4) . ?
C37 O8 1.422(3) . ?
C37 C50 1.531(4) . ?
C37 C56 1.541(4) . ?
C38 C43 1.388(4) . ?
C38 C39 1.392(4) . ?
C39 C40 1.394(4) . ?
C40 C41 1.389(5) . ?
C41 C42 1.374(5) . ?
C42 C43 1.398(4) . ?
C44 C49 1.399(4) . ?
C44 C45 1.403(4) . ?
C45 C46 1.390(5) . ?
C46 C47 1.370(5) . ?
C47 C48 1.392(6) . ?
C48 C49 1.385(5) . ?
C50 C55 1.396(4) . ?
C50 C51 1.396(4) . ?
C51 C52 1.389(5) . ?
C52 C53 1.390(6) . ?
C53 C54 1.384(6) . ?
C54 C55 1.394(5) . ?
C56 C57 1.382(4) . ?
C56 C61 1.395(4) . ?
C57 C58 1.391(4) . ?
C58 C59 1.380(5) . ?
C59 C60 1.389(5) . ?
C60 C61 1.382(4) . ?
C62 O6 1.426(3) . ?
C62 O7 1.435(3) . ?
C62 C63 1.507(5) . ?
C62 C64 1.527(4) . ?
C65 O9 1.439(4) . ?
C65 C66 1.509(5) . ?
C66 C67 1.489(8) . ?
C67 C68 1.503(7) . ?
C68 O9 1.425(4) . ?
C69 O10 1.431(4) . ?
C69 C70 1.477(5) . ?
C70 C71 1.504(6) . ?
C71 C72 1.507(5) . ?
C72 O10 1.448(4) . ?
C73 C74 1.520(7) . ?
C74 C79 1.369(7) . ?
C74 C75 1.390(7) . ?
C75 C76 1.383(7) . ?
C76 C77 1.391(8) . ?
C77 C78 1.375(9) . ?
C78 C79 1.385(9) . ?
O1 Zn2 1.9853(18) . ?
O1 Zn1 1.998(2) . ?
O4 Zn2 1.9312(19) . ?
O4 Zn3 2.0165(18) . ?
O5 Zn2 1.9855(17) . ?
O5 Zn3 2.0179(19) . ?
O8 Zn2 1.946(2) . ?
O8 Zn1 2.0100(18) . ?
O9 Zn1 2.194(2) . ?
O10 Zn3 2.197(2) . ?
Zn1 Zn2 2.9840(5) . ?
Zn2 Zn3 3.0061(5) . ?
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
O1 C3 C4 O2 -174.9(2) . . . . ?
C13 C3 C4 O2 -53.9(3) . . . . ?
C7 C3 C4 O2 67.8(3) . . . . ?
O1 C3 C4 C5 -56.1(3) . . . . ?
C13 C3 C4 C5 64.9(3) . . . . ?
C7 C3 C4 C5 -173.5(2) . . . . ?
O2 C4 C5 O3 1.5(3) . . . . ?
C3 C4 C5 O3 -119.9(2) . . . . ?
O2 C4 C5 C6 -121.3(2) . . . . ?
C3 C4 C5 C6 117.3(3) . . . . ?
O3 C5 C6 O4 -166.6(2) . . . . ?
C4 C5 C6 O4 -47.3(3) . . . . ?
O3 C5 C6 C25 -47.0(3) . . . . ?
C4 C5 C6 C25 72.3(3) . . . . ?
O3 C5 C6 C19 76.0(3) . . . . ?
C4 C5 C6 C19 -164.8(2) . . . . ?
O1 C3 C7 C12 -114.4(3) . . . . ?
C13 C3 C7 C12 125.6(3) . . . . ?
C4 C3 C7 C12 3.8(4) . . . . ?
O1 C3 C7 C8 62.1(3) . . . . ?
C13 C3 C7 C8 -57.9(3) . . . . ?
C4 C3 C7 C8 -179.7(2) . . . . ?
C12 C7 C8 C9 2.0(4) . . . . ?
C3 C7 C8 C9 -174.7(3) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C8 C9 C10 C11 -0.8(4) . . . . ?
C9 C10 C11 C12 0.8(5) . . . . ?
C10 C11 C12 C7 0.7(5) . . . . ?
C8 C7 C12 C11 -2.0(4) . . . . ?
C3 C7 C12 C11 174.5(3) . . . . ?
O1 C3 C13 C18 -149.5(3) . . . . ?
C7 C3 C13 C18 -31.5(4) . . . . ?
C4 C3 C13 C18 90.7(3) . . . . ?
O1 C3 C13 C14 30.7(4) . . . . ?
C7 C3 C13 C14 148.7(3) . . . . ?
C4 C3 C13 C14 -89.1(3) . . . . ?
C18 C13 C14 C15 -0.5(5) . . . . ?
C3 C13 C14 C15 179.3(3) . . . . ?
C13 C14 C15 C16 0.5(5) . . . . ?
C14 C15 C16 C17 0.1(6) . . . . ?
C15 C16 C17 C18 -0.6(6) . . . . ?
C14 C13 C18 C17 0.0(5) . . . . ?
C3 C13 C18 C17 -179.8(3) . . . . ?
C16 C17 C18 C13 0.5(5) . . . . ?
O4 C6 C19 C24 -133.4(3) . . . . ?
C25 C6 C19 C24 106.4(3) . . . . ?
C5 C6 C19 C24 -17.6(4) . . . . ?
O4 C6 C19 C20 48.9(3) . . . . ?
C25 C6 C19 C20 -71.3(3) . . . . ?
C5 C6 C19 C20 164.6(3) . . . . ?
C24 C19 C20 C21 3.0(5) . . . . ?
C6 C19 C20 C21 -179.2(3) . . . . ?
C19 C20 C21 C22 -2.1(5) . . . . ?
C20 C21 C22 C23 0.0(6) . . . . ?
C21 C22 C23 C24 1.1(6) . . . . ?
C22 C23 C24 C19 -0.2(6) . . . . ?
C20 C19 C24 C23 -1.8(5) . . . . ?
C6 C19 C24 C23 -179.5(3) . . . . ?
O4 C6 C25 C26 -146.1(3) . . . . ?
C19 C6 C25 C26 -26.7(3) . . . . ?
C5 C6 C25 C26 96.6(3) . . . . ?
O4 C6 C25 C30 34.1(4) . . . . ?
C19 C6 C25 C30 153.5(2) . . . . ?
C5 C6 C25 C30 -83.2(3) . . . . ?
C30 C25 C26 C27 0.2(4) . . . . ?
C6 C25 C26 C27 -179.6(3) . . . . ?
C25 C26 C27 C28 1.0(5) . . . . ?
C26 C27 C28 C29 -1.4(5) . . . . ?
C27 C28 C29 C30 0.5(5) . . . . ?
C28 C29 C30 C25 0.7(5) . . . . ?
C26 C25 C30 C29 -1.1(4) . . . . ?
C6 C25 C30 C29 178.7(3) . . . . ?
O5 C34 C35 O6 -170.1(2) . . . . ?
C44 C34 C35 O6 -49.8(3) . . . . ?
C38 C34 C35 O6 72.8(3) . . . . ?
O5 C34 C35 C36 -52.2(3) . . . . ?
C44 C34 C35 C36 68.2(3) . . . . ?
C38 C34 C35 C36 -169.2(2) . . . . ?
O6 C35 C36 O7 0.1(3) . . . . ?
C34 C35 C36 O7 -119.8(3) . . . . ?
O6 C35 C36 C37 -122.3(2) . . . . ?
C34 C35 C36 C37 117.8(3) . . . . ?
O7 C36 C37 O8 -172.5(2) . . . . ?
C35 C36 C37 O8 -53.4(3) . . . . ?
O7 C36 C37 C50 -52.1(3) . . . . ?
C35 C36 C37 C50 67.1(3) . . . . ?
O7 C36 C37 C56 70.3(3) . . . . ?
C35 C36 C37 C56 -170.6(2) . . . . ?
O5 C34 C38 C43 -123.0(3) . . . . ?
C44 C34 C38 C43 118.1(3) . . . . ?
C35 C34 C38 C43 -5.0(4) . . . . ?
O5 C34 C38 C39 56.2(3) . . . . ?
C44 C34 C38 C39 -62.7(3) . . . . ?
C35 C34 C38 C39 174.3(3) . . . . ?
C43 C38 C39 C40 3.1(5) . . . . ?
C34 C38 C39 C40 -176.2(3) . . . . ?
C38 C39 C40 C41 -0.4(5) . . . . ?
C39 C40 C41 C42 -2.3(5) . . . . ?
C40 C41 C42 C43 2.3(5) . . . . ?
C39 C38 C43 C42 -3.0(4) . . . . ?
C34 C38 C43 C42 176.2(3) . . . . ?
C41 C42 C43 C38 0.4(5) . . . . ?
O5 C34 C44 C49 -136.4(3) . . . . ?
C38 C34 C44 C49 -18.3(4) . . . . ?
C35 C34 C44 C49 103.1(3) . . . . ?
O5 C34 C44 C45 41.9(4) . . . . ?
C38 C34 C44 C45 160.0(3) . . . . ?
C35 C34 C44 C45 -78.6(3) . . . . ?
C49 C44 C45 C46 0.9(5) . . . . ?
C34 C44 C45 C46 -177.5(3) . . . . ?
C44 C45 C46 C47 1.2(5) . . . . ?
C45 C46 C47 C48 -2.1(6) . . . . ?
C46 C47 C48 C49 1.0(6) . . . . ?
C47 C48 C49 C44 1.1(6) . . . . ?
C45 C44 C49 C48 -2.0(5) . . . . ?
C34 C44 C49 C48 176.4(3) . . . . ?
O8 C37 C50 C55 25.8(4) . . . . ?
C56 C37 C50 C55 144.6(3) . . . . ?
C36 C37 C50 C55 -91.8(3) . . . . ?
O8 C37 C50 C51 -155.2(3) . . . . ?
C56 C37 C50 C51 -36.4(4) . . . . ?
C36 C37 C50 C51 87.1(3) . . . . ?
C55 C50 C51 C52 -0.7(5) . . . . ?
C37 C50 C51 C52 -179.6(3) . . . . ?
C50 C51 C52 C53 -0.1(5) . . . . ?
C51 C52 C53 C54 0.1(6) . . . . ?
C52 C53 C54 C55 0.6(6) . . . . ?
C53 C54 C55 C50 -1.4(5) . . . . ?
C51 C50 C55 C54 1.4(5) . . . . ?
C37 C50 C55 C54 -179.6(3) . . . . ?
O8 C37 C56 C57 -118.2(3) . . . . ?
C50 C37 C56 C57 121.6(3) . . . . ?
C36 C37 C56 C57 -2.4(4) . . . . ?
O8 C37 C56 C61 62.0(3) . . . . ?
C50 C37 C56 C61 -58.3(3) . . . . ?
C36 C37 C56 C61 177.7(3) . . . . ?
C61 C56 C57 C58 -1.5(5) . . . . ?
C37 C56 C57 C58 178.6(3) . . . . ?
C56 C57 C58 C59 1.0(5) . . . . ?
C57 C58 C59 C60 -0.2(6) . . . . ?
C58 C59 C60 C61 0.0(5) . . . . ?
C59 C60 C61 C56 -0.4(5) . . . . ?
C57 C56 C61 C60 1.2(5) . . . . ?
C37 C56 C61 C60 -178.9(3) . . . . ?
O9 C65 C66 C67 -20.2(5) . . . . ?
C65 C66 C67 C68 35.7(5) . . . . ?
C66 C67 C68 O9 -38.7(4) . . . . ?
O10 C69 C70 C71 21.5(5) . . . . ?
C69 C70 C71 C72 -26.6(5) . . . . ?
C70 C71 C72 O10 22.1(4) . . . . ?
C79 C74 C75 C76 1.5(7) . . . . ?
C73 C74 C75 C76 -176.5(4) . . . . ?
C74 C75 C76 C77 -0.2(7) . . . . ?
C75 C76 C77 C78 -1.8(8) . . . . ?
C76 C77 C78 C79 2.5(9) . . . . ?
C75 C74 C79 C78 -0.7(7) . . . . ?
C73 C74 C79 C78 177.3(5) . . . . ?
C77 C78 C79 C74 -1.3(9) . . . . ?
C13 C3 O1 Zn2 -124.1(2) . . . . ?
C7 C3 O1 Zn2 116.2(2) . . . . ?
C4 C3 O1 Zn2 -3.4(3) . . . . ?
C13 C3 O1 Zn1 38.7(3) . . . . ?
C7 C3 O1 Zn1 -81.0(2) . . . . ?
C4 C3 O1 Zn1 159.39(16) . . . . ?
C5 C4 O2 C31 0.1(3) . . . . ?
C3 C4 O2 C31 124.5(2) . . . . ?
O3 C31 O2 C4 -1.6(3) . . . . ?
C32 C31 O2 C4 -119.3(3) . . . . ?
C33 C31 O2 C4 117.4(3) . . . . ?
O2 C31 O3 C5 2.6(3) . . . . ?
C32 C31 O3 C5 121.6(3) . . . . ?
C33 C31 O3 C5 -116.2(3) . . . . ?
C4 C5 O3 C31 -2.5(3) . . . . ?
C6 C5 O3 C31 122.5(3) . . . . ?
C25 C6 O4 Zn2 -164.60(18) . . . . ?
C19 C6 O4 Zn2 75.1(3) . . . . ?
C5 C6 O4 Zn2 -43.6(3) . . . . ?
C25 C6 O4 Zn3 34.6(3) . . . . ?
C19 C6 O4 Zn3 -85.7(3) . . . . ?
C5 C6 O4 Zn3 155.59(19) . . . . ?
C44 C34 O5 Zn2 -122.0(2) . . . . ?
C38 C34 O5 Zn2 117.8(2) . . . . ?
C35 C34 O5 Zn2 0.0(3) . . . . ?
C44 C34 O5 Zn3 29.1(3) . . . . ?
C38 C34 O5 Zn3 -91.0(2) . . . . ?
C35 C34 O5 Zn3 151.19(17) . . . . ?
O7 C62 O6 C35 -0.1(3) . . . . ?
C63 C62 O6 C35 119.2(3) . . . . ?
C64 C62 O6 C35 -117.4(3) . . . . ?
C36 C35 O6 C62 0.0(3) . . . . ?
C34 C35 O6 C62 126.0(2) . . . . ?
C35 C36 O7 C62 -0.2(3) . . . . ?
C37 C36 O7 C62 123.3(2) . . . . ?
O6 C62 O7 C36 0.1(3) . . . . ?
C63 C62 O7 C36 -117.9(3) . . . . ?
C64 C62 O7 C36 118.5(3) . . . . ?
C50 C37 O8 Zn2 -159.95(17) . . . . ?
C56 C37 O8 Zn2 80.7(2) . . . . ?
C36 C37 O8 Zn2 -38.6(3) . . . . ?
C50 C37 O8 Zn1 47.1(3) . . . . ?
C56 C37 O8 Zn1 -72.3(3) . . . . ?
C36 C37 O8 Zn1 168.46(17) . . . . ?
C67 C68 O9 C65 26.7(4) . . . . ?
C67 C68 O9 Zn1 -157.7(3) . . . . ?
C66 C65 O9 C68 -4.2(4) . . . . ?
C66 C65 O9 Zn1 -179.6(2) . . . . ?
C70 C69 O10 C72 -7.7(5) . . . . ?
C70 C69 O10 Zn3 -172.4(3) . . . . ?
C71 C72 O10 C69 -9.2(4) . . . . ?
C71 C72 O10 Zn3 156.4(2) . . . . ?
C3 O1 Zn1 C1 -10.6(3) . . . . ?
Zn2 O1 Zn1 C1 157.36(17) . . . . ?
C3 O1 Zn1 O8 -160.8(2) . . . . ?
Zn2 O1 Zn1 O8 7.19(8) . . . . ?
C3 O1 Zn1 O9 104.5(2) . . . . ?
Zn2 O1 Zn1 O9 -87.55(9) . . . . ?
C3 O1 Zn1 Zn2 -167.9(2) . . . . ?
C37 O8 Zn1 C1 -0.9(3) . . . . ?
Zn2 O8 Zn1 C1 -158.81(17) . . . . ?
C37 O8 Zn1 O1 150.5(2) . . . . ?
Zn2 O8 Zn1 O1 -7.35(8) . . . . ?
C37 O8 Zn1 O9 -114.7(2) . . . . ?
Zn2 O8 Zn1 O9 87.45(9) . . . . ?
C37 O8 Zn1 Zn2 157.9(3) . . . . ?
C68 O9 Zn1 C1 -13.6(3) . . . . ?
C65 O9 Zn1 C1 161.2(3) . . . . ?
C68 O9 Zn1 O1 -154.1(3) . . . . ?
C65 O9 Zn1 O1 20.7(3) . . . . ?
C68 O9 Zn1 O8 124.4(3) . . . . ?
C65 O9 Zn1 O8 -60.8(3) . . . . ?
C68 O9 Zn1 Zn2 164.6(3) . . . . ?
C65 O9 Zn1 Zn2 -20.6(3) . . . . ?
C6 O4 Zn2 O8 -46.1(4) . . . . ?
Zn3 O4 Zn2 O8 119.6(2) . . . . ?
C6 O4 Zn2 O1 60.3(2) . . . . ?
Zn3 O4 Zn2 O1 -133.95(9) . . . . ?
C6 O4 Zn2 O5 -158.0(2) . . . . ?
Zn3 O4 Zn2 O5 7.72(9) . . . . ?
C6 O4 Zn2 Zn1 45.8(3) . . . . ?
Zn3 O4 Zn2 Zn1 -148.48(4) . . . . ?
C6 O4 Zn2 Zn3 -165.7(3) . . . . ?
C37 O8 Zn2 O4 -43.0(3) . . . . ?
Zn1 O8 Zn2 O4 117.5(2) . . . . ?
C37 O8 Zn2 O1 -153.15(19) . . . . ?
Zn1 O8 Zn2 O1 7.36(8) . . . . ?
C37 O8 Zn2 O5 65.0(2) . . . . ?
Zn1 O8 Zn2 O5 -134.49(8) . . . . ?
C37 O8 Zn2 Zn1 -160.5(2) . . . . ?
C37 O8 Zn2 Zn3 50.6(2) . . . . ?
Zn1 O8 Zn2 Zn3 -148.91(5) . . . . ?
C3 O1 Zn2 O4 -1.0(2) . . . . ?
Zn1 O1 Zn2 O4 -167.08(7) . . . . ?
C3 O1 Zn2 O8 158.7(2) . . . . ?
Zn1 O1 Zn2 O8 -7.39(8) . . . . ?
C3 O1 Zn2 O5 -96.6(3) . . . . ?
Zn1 O1 Zn2 O5 97.30(13) . . . . ?
C3 O1 Zn2 Zn1 166.1(3) . . . . ?
C3 O1 Zn2 Zn3 -38.6(3) . . . . ?
Zn1 O1 Zn2 Zn3 155.33(3) . . . . ?
C34 O5 Zn2 O4 148.6(2) . . . . ?
Zn3 O5 Zn2 O4 -7.68(9) . . . . ?
C34 O5 Zn2 O8 -11.2(2) . . . . ?
Zn3 O5 Zn2 O8 -167.53(8) . . . . ?
C34 O5 Zn2 O1 -108.5(2) . . . . ?
Zn3 O5 Zn2 O1 95.19(14) . . . . ?
C34 O5 Zn2 Zn1 -49.5(3) . . . . ?
Zn3 O5 Zn2 Zn1 154.21(3) . . . . ?
C34 O5 Zn2 Zn3 156.3(3) . . . . ?
C1 Zn1 Zn2 O4 -69.6(5) . . . . ?
O1 Zn1 Zn2 O4 21.52(13) . . . . ?
O8 Zn1 Zn2 O4 -147.44(13) . . . . ?
O9 Zn1 Zn2 O4 117.05(12) . . . . ?
C1 Zn1 Zn2 O8 77.8(5) . . . . ?
O1 Zn1 Zn2 O8 168.97(12) . . . . ?
O9 Zn1 Zn2 O8 -95.51(11) . . . . ?
C1 Zn1 Zn2 O1 -91.1(5) . . . . ?
O8 Zn1 Zn2 O1 -168.97(12) . . . . ?
O9 Zn1 Zn2 O1 95.52(10) . . . . ?
C1 Zn1 Zn2 O5 141.8(5) . . . . ?
O1 Zn1 Zn2 O5 -127.09(11) . . . . ?
O8 Zn1 Zn2 O5 63.94(11) . . . . ?
O9 Zn1 Zn2 O5 -31.57(10) . . . . ?
C1 Zn1 Zn2 Zn3 -161.5(5) . . . . ?
O1 Zn1 Zn2 Zn3 -70.36(9) . . . . ?
O8 Zn1 Zn2 Zn3 120.67(9) . . . . ?
O9 Zn1 Zn2 Zn3 25.16(8) . . . . ?
C6 O4 Zn3 C2 5.8(3) . . . . ?
Zn2 O4 Zn3 C2 -158.80(14) . . . . ?
C6 O4 Zn3 O5 156.9(2) . . . . ?
Zn2 O4 Zn3 O5 -7.66(9) . . . . ?
C6 O4 Zn3 O10 -109.9(2) . . . . ?
Zn2 O4 Zn3 O10 85.48(10) . . . . ?
C6 O4 Zn3 Zn2 164.6(3) . . . . ?
C34 O5 Zn3 C2 -7.3(3) . . . . ?
Zn2 O5 Zn3 C2 152.18(16) . . . . ?
C34 O5 Zn3 O4 -152.1(2) . . . . ?
Zn2 O5 Zn3 O4 7.41(9) . . . . ?
C34 O5 Zn3 O10 109.93(19) . . . . ?
Zn2 O5 Zn3 O10 -90.54(9) . . . . ?
C34 O5 Zn3 Zn2 -159.5(2) . . . . ?
C69 O10 Zn3 C2 167.7(3) . . . . ?
C72 O10 Zn3 C2 4.5(3) . . . . ?
C69 O10 Zn3 O4 -57.1(3) . . . . ?
C72 O10 Zn3 O4 139.7(2) . . . . ?
C69 O10 Zn3 O5 23.2(3) . . . . ?
C72 O10 Zn3 O5 -140.0(2) . . . . ?
C69 O10 Zn3 Zn2 -17.8(3) . . . . ?
C72 O10 Zn3 Zn2 179.0(2) . . . . ?
O4 Zn2 Zn3 C2 63.5(4) . . . . ?
O8 Zn2 Zn3 C2 -83.7(4) . . . . ?
O1 Zn2 Zn3 C2 127.0(4) . . . . ?
O5 Zn2 Zn3 C2 -105.0(4) . . . . ?
Zn1 Zn2 Zn3 C2 -179.8(3) . . . . ?
O8 Zn2 Zn3 O4 -147.22(14) . . . . ?
O1 Zn2 Zn3 O4 63.51(12) . . . . ?
O5 Zn2 Zn3 O4 -168.45(14) . . . . ?
Zn1 Zn2 Zn3 O4 116.69(10) . . . . ?
O4 Zn2 Zn3 O5 168.45(14) . . . . ?
O8 Zn2 Zn3 O5 21.24(13) . . . . ?
O1 Zn2 Zn3 O5 -128.04(11) . . . . ?
Zn1 Zn2 Zn3 O5 -74.85(10) . . . . ?
O4 Zn2 Zn3 O10 -98.95(11) . . . . ?
O8 Zn2 Zn3 O10 113.83(11) . . . . ?
O1 Zn2 Zn3 O10 -35.44(9) . . . . ?
O5 Zn2 Zn3 O10 92.60(11) . . . . ?
Zn1 Zn2 Zn3 O10 17.75(7) . . . . ?
