#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/04/7030439.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_7030439
loop_
_publ_author_name
'Liang, Li-Li'
'Ren, Shi-Bin'
'Zhang, Jun'
'Li, Yi-Zhi'
'Du, Hong-Bin'
'You, Xiao-Zeng'
_publ_section_title
;
 Two unprecedented NLO-active coordination polymers constructed by a
 semi-rigid tetrahedral linker.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7723
_journal_page_last               7726
_journal_paper_doi               10.1039/c0dt00255k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C70 H67 N O30 Zn4'
_chemical_formula_sum            'C70 H67 N O30 Zn4'
_chemical_formula_weight         1663.73
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 130.42
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.602(4)
_cell_length_b                   19.992(3)
_cell_length_c                   18.972(3)
_cell_measurement_reflns_used    4045
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      21.391
_cell_measurement_theta_min      2.478
_cell_volume                     7104.0(19)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19190
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.423
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.6913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3416
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.069(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     853
_refine_ls_number_reflns         9935
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0900P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                7718
_reflns_number_total             9935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00255k.txt
_cod_data_source_block           1
_cod_original_cell_volume        7104.4(19)
_cod_original_sg_symbol_Hall     Cc
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7030439
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C -0.0037(4) 0.0899(4) 0.0840(5) 0.0466(17) Uani 1 1 d .
C2 C 0.0600(4) 0.0950(4) 0.1885(4) 0.0477(18) Uani 1 1 d .
H2A H 0.0640 0.1396 0.2115 0.057 Uiso 1 1 calc R
H2B H 0.0558 0.0629 0.2231 0.057 Uiso 1 1 calc R
C3 C 0.1826(2) 0.0518(2) 0.2708(2) 0.0413(16) Uani 1 1 d G
C4 C 0.2039(2) 0.0539(2) 0.3588(3) 0.0490(18) Uani 1 1 d G
H4 H 0.1731 0.0706 0.3671 0.059 Uiso 1 1 calc R
C5 C 0.2712(3) 0.0310(2) 0.4345(2) 0.0501(19) Uani 1 1 d G
H5 H 0.2855 0.0323 0.4935 0.060 Uiso 1 1 calc R
C6 C 0.31728(19) 0.0060(2) 0.4222(3) 0.0519(19) Uani 1 1 d G
C7 C 0.2960(2) 0.0039(2) 0.3341(3) 0.053(2) Uani 1 1 d G
H7 H 0.3268 -0.0128 0.3258 0.064 Uiso 1 1 calc R
C8 C 0.2286(2) 0.0269(3) 0.2584(2) 0.0519(18) Uani 1 1 d G
H8 H 0.2144 0.0255 0.1995 0.062 Uiso 1 1 calc R
C9 C 0.3904(4) -0.0194(3) 0.5018(5) 0.0387(15) Uani 1 1 d .
C10 C -0.0032(4) 0.0166(4) 0.0586(5) 0.0524(19) Uani 1 1 d .
H10A H -0.0433 0.0089 -0.0065 0.063 Uiso 1 1 calc R
H10B H 0.0405 0.0075 0.0696 0.063 Uiso 1 1 calc R
C11 C 0.0029(3) -0.09263(14) 0.1146(4) 0.0508(17) Uani 1 1 d G
C12 C 0.0148(3) -0.1242(2) 0.0604(3) 0.062(2) Uani 1 1 d G
H12 H 0.0190 -0.0990 0.0230 0.074 Uiso 1 1 calc R
C13 C 0.0203(3) -0.1935(2) 0.0621(3) 0.0470(18) Uani 1 1 d G
H13 H 0.0283 -0.2146 0.0258 0.056 Uiso 1 1 calc R
C14 C 0.0140(3) -0.23118(14) 0.1180(4) 0.0495(18) Uani 1 1 d G
C15 C 0.0021(3) -0.19958(19) 0.1722(3) 0.0518(19) Uani 1 1 d G
H15 H -0.0022 -0.2248 0.2097 0.062 Uiso 1 1 calc R
C16 C -0.0035(3) -0.1303(2) 0.1705(3) 0.0509(19) Uani 1 1 d G
H16 H -0.0114 -0.1092 0.2068 0.061 Uiso 1 1 calc R
C17 C 0.0250(4) -0.3066(3) 0.1258(5) 0.0484(18) Uani 1 1 d .
C18 C -0.0703(4) 0.1051(4) 0.0651(5) 0.0463(17) Uani 1 1 d .
H18A H -0.0845 0.0675 0.0822 0.056 Uiso 1 1 calc R
H18B H -0.0642 0.1439 0.1003 0.056 Uiso 1 1 calc R
C19 C -0.1887(2) 0.0886(3) -0.0832(3) 0.0517(19) Uani 1 1 d G
C20 C -0.2225(2) 0.0652(2) -0.0512(2) 0.0457(17) Uani 1 1 d G
H20 H -0.1994 0.0675 0.0115 0.055 Uiso 1 1 calc R
C21 C -0.2909(2) 0.0384(2) -0.1130(3) 0.0502(19) Uani 1 1 d G
H21 H -0.3135 0.0227 -0.0916 0.060 Uiso 1 1 calc R
C22 C -0.3254(2) 0.0349(2) -0.2068(3) 0.054(2) Uani 1 1 d G
C23 C -0.2916(3) 0.0583(3) -0.2388(2) 0.054(2) Uani 1 1 d G
H23 H -0.3147 0.0560 -0.3016 0.064 Uiso 1 1 calc R
C24 C -0.2233(3) 0.0851(3) -0.1770(3) 0.062(2) Uani 1 1 d G
H24 H -0.2007 0.1008 -0.1984 0.074 Uiso 1 1 calc R
C25 C -0.3955(4) -0.0014(4) -0.2731(6) 0.059(2) Uani 1 1 d .
C26 C 0.0070(4) 0.1312(3) 0.0264(5) 0.0440(17) Uani 1 1 d .
H26A H 0.0526 0.1211 0.0430 0.053 Uiso 1 1 calc R
H26B H -0.0308 0.1225 -0.0391 0.053 Uiso 1 1 calc R
C27 C 0.0002(3) 0.24888(17) -0.0053(3) 0.0457(17) Uani 1 1 d G
C28 C -0.0070(3) 0.23609(16) -0.0830(3) 0.0473(17) Uani 1 1 d G
H28 H -0.0058 0.1923 -0.0985 0.057 Uiso 1 1 calc R
C29 C -0.0161(3) 0.2887(2) -0.1377(3) 0.0498(18) Uani 1 1 d G
H29 H -0.0210 0.2802 -0.1897 0.060 Uiso 1 1 calc R
C30 C -0.0180(3) 0.35419(18) -0.1146(3) 0.058(2) Uani 1 1 d G
C31 C -0.0107(3) 0.36698(15) -0.0368(3) 0.053(2) Uani 1 1 d G
H31 H -0.0119 0.4108 -0.0213 0.063 Uiso 1 1 calc R
C32 C -0.0016(3) 0.3143(2) 0.0179(3) 0.056(2) Uani 1 1 d G
H32 H 0.0033 0.3229 0.0699 0.068 Uiso 1 1 calc R
C33 C -0.0268(4) 0.4091(3) -0.1755(5) 0.0479(18) Uani 1 1 d .
C34 C 0.2303(4) 0.1669(3) 0.0666(5) 0.0396(15) Uani 1 1 d .
C35 C 0.1682(4) 0.1187(3) 0.0188(4) 0.0373(14) Uani 1 1 d .
H35A H 0.1373 0.1320 0.0312 0.045 Uiso 1 1 calc R
H35B H 0.1408 0.1214 -0.0476 0.045 Uiso 1 1 calc R
C36 C 0.1437(2) 0.00122(16) -0.0055(3) 0.0488(19) Uani 1 1 d G
C37 C 0.1727(2) -0.0625(2) 0.0253(3) 0.058(2) Uani 1 1 d G
H37 H 0.2200 -0.0677 0.0789 0.070 Uiso 1 1 calc R
C38 C 0.1311(3) -0.11839(15) -0.0241(3) 0.060(2) Uani 1 1 d G
H38 H 0.1505 -0.1610 -0.0035 0.072 Uiso 1 1 calc R
C39 C 0.0604(2) -0.11063(16) -0.1042(3) 0.055(2) Uani 1 1 d G
C40 C 0.03131(19) -0.0469(2) -0.1350(3) 0.0411(16) Uani 1 1 d G
H40 H -0.0160 -0.0418 -0.1886 0.049 Uiso 1 1 calc R
C41 C 0.0729(2) 0.00898(15) -0.0857(3) 0.050(2) Uani 1 1 d G
H41 H 0.0535 0.0516 -0.1063 0.060 Uiso 1 1 calc R
C42 C 0.0193(4) -0.1730(4) -0.1541(5) 0.057(2) Uani 1 1 d .
C43 C 0.2669(4) 0.1640(4) 0.1697(4) 0.0419(16) Uani 1 1 d .
H43A H 0.2830 0.1188 0.1932 0.050 Uiso 1 1 calc R
H43B H 0.3079 0.1936 0.2051 0.050 Uiso 1 1 calc R
C44 C 0.2345(2) 0.2095(2) 0.2575(2) 0.0445(17) Uani 1 1 d G
C45 C 0.1792(2) 0.2367(2) 0.2504(2) 0.0507(19) Uani 1 1 d G
H45 H 0.1340 0.2413 0.1927 0.061 Uiso 1 1 calc R
C46 C 0.1914(2) 0.2572(2) 0.3297(3) 0.0447(17) Uani 1 1 d G
H46 H 0.1543 0.2754 0.3249 0.054 Uiso 1 1 calc R
C47 C 0.2589(3) 0.2504(2) 0.4160(2) 0.0473(17) Uani 1 1 d G
C48 C 0.3142(2) 0.2231(3) 0.4230(2) 0.056(2) Uani 1 1 d G
H48 H 0.3594 0.2186 0.4808 0.067 Uiso 1 1 calc R
C49 C 0.3020(2) 0.2027(2) 0.3438(3) 0.055(2) Uani 1 1 d G
H49 H 0.3391 0.1845 0.3485 0.066 Uiso 1 1 calc R
C50 C 0.2769(4) 0.2720(4) 0.5040(5) 0.0478(18) Uani 1 1 d .
C51 C 0.2023(4) 0.2352(3) 0.0303(5) 0.0463(17) Uani 1 1 d .
H51A H 0.1808 0.2385 -0.0342 0.056 Uiso 1 1 calc R
H51B H 0.1670 0.2473 0.0358 0.056 Uiso 1 1 calc R
C52 C 0.2546(3) 0.34277(14) 0.0891(4) 0.059(2) Uani 1 1 d G
C53 C 0.1880(2) 0.37277(19) 0.0259(4) 0.064(3) Uani 1 1 d G
H53 H 0.1476 0.3465 -0.0150 0.077 Uiso 1 1 calc R
C54 C 0.1818(2) 0.4420(2) 0.0237(3) 0.055(2) Uani 1 1 d G
H54 H 0.1373 0.4621 -0.0186 0.066 Uiso 1 1 calc R
C55 C 0.2422(3) 0.48122(14) 0.0849(4) 0.053(2) Uani 1 1 d G
C56 C 0.3087(2) 0.4512(2) 0.1481(3) 0.0494(18) Uani 1 1 d G
H56 H 0.3491 0.4775 0.1890 0.059 Uiso 1 1 calc R
C57 C 0.3149(2) 0.3820(2) 0.1502(3) 0.056(2) Uani 1 1 d G
H57 H 0.3594 0.3619 0.1925 0.067 Uiso 1 1 calc R
C58 C 0.2264(5) 0.5551(3) 0.0775(6) 0.0495(19) Uani 1 1 d .
C59 C 0.2822(4) 0.1474(4) 0.0564(5) 0.0485(18) Uani 1 1 d .
H59A H 0.3073 0.1071 0.0915 0.058 Uiso 1 1 calc R
H59B H 0.3168 0.1828 0.0781 0.058 Uiso 1 1 calc R
C60 C 0.2656(3) 0.1549(2) -0.0859(3) 0.0462(18) Uani 1 1 d G
C61 C 0.3338(2) 0.1791(2) -0.0422(2) 0.0507(18) Uani 1 1 d G
H61 H 0.3673 0.1814 0.0220 0.061 Uiso 1 1 calc R
C62 C 0.3519(2) 0.1997(2) -0.0946(3) 0.0476(18) Uani 1 1 d G
H62 H 0.3975 0.2159 -0.0654 0.057 Uiso 1 1 calc R
C63 C 0.3018(3) 0.1963(2) -0.1907(3) 0.0494(18) Uani 1 1 d G
C64 C 0.2336(2) 0.1721(2) -0.2343(2) 0.0507(19) Uani 1 1 d G
H64 H 0.2002 0.1698 -0.2986 0.061 Uiso 1 1 calc R
C65 C 0.2155(2) 0.1514(2) -0.1820(3) 0.0511(19) Uani 1 1 d G
H65 H 0.1699 0.1353 -0.2112 0.061 Uiso 1 1 calc R
C66 C 0.3247(5) 0.2228(4) -0.2423(5) 0.053(2) Uani 1 1 d .
C67 C 0.3124(5) 0.6238(4) 0.4561(5) 0.061(2) Uani 1 1 d .
H67A H 0.3399 0.5875 0.4601 0.092 Uiso 1 1 calc R
H67B H 0.2937 0.6110 0.4855 0.092 Uiso 1 1 calc R
H67C H 0.3424 0.6624 0.4866 0.092 Uiso 1 1 calc R
C68 C 0.1808(5) 0.6600(4) 0.3222(5) 0.052(2) Uani 1 1 d .
H68A H 0.1644 0.6977 0.2816 0.078 Uiso 1 1 calc R
H68B H 0.1835 0.6720 0.3734 0.078 Uiso 1 1 calc R
H68C H 0.1481 0.6235 0.2890 0.078 Uiso 1 1 calc R
C69 C 0.2705(5) 0.6346(4) 0.2991(5) 0.055(2) Uani 1 1 d .
C70 C 0.3414(5) 0.6089(4) 0.3295(6) 0.066(3) Uani 1 1 d .
H70A H 0.3739 0.6457 0.3513 0.099 Uiso 1 1 calc R
H70B H 0.3335 0.5882 0.2779 0.099 Uiso 1 1 calc R
H70C H 0.3614 0.5768 0.3783 0.099 Uiso 1 1 calc R
N1 N 0.2526(4) 0.6397(3) 0.3573(5) 0.0577(19) Uani 1 1 d .
O1 O 0.1210(3) 0.0794(2) 0.1943(4) 0.0580(15) Uani 1 1 d .
O2 O 0.4272(3) -0.0366(2) 0.4829(3) 0.0417(11) Uani 1 1 d .
O3 O 0.4036(3) -0.0291(2) 0.5758(3) 0.0412(11) Uani 1 1 d .
O4 O -0.0080(3) -0.0254(2) 0.1126(4) 0.0521(13) Uani 1 1 d .
O5 O 0.0530(3) -0.3291(2) 0.0937(4) 0.0481(12) Uani 1 1 d .
O6 O 0.0010(3) -0.3370(2) 0.1567(4) 0.0496(13) Uani 1 1 d .
O7 O -0.1242(3) 0.1183(2) -0.0337(3) 0.0557(15) Uani 1 1 d .
O8 O -0.4212(3) -0.0179(3) -0.2339(4) 0.0548(14) Uani 1 1 d .
O9 O -0.4170(3) -0.0154(2) -0.3479(4) 0.0541(14) Uani 1 1 d .
O10 O 0.0047(3) 0.2003(2) 0.0486(3) 0.0442(12) Uani 1 1 d .
O11 O -0.0384(3) 0.3915(2) -0.2476(3) 0.0370(10) Uani 1 1 d .
O12 O -0.0238(3) 0.4686(2) -0.1545(4) 0.0504(13) Uani 1 1 d .
O13 O 0.1894(3) 0.0540(2) 0.0468(3) 0.0515(14) Uani 1 1 d .
O14 O -0.0401(3) -0.1614(3) -0.2324(3) 0.0543(14) Uani 1 1 d .
O15 O 0.0362(3) -0.2272(2) -0.1284(4) 0.0556(15) Uani 1 1 d .
O16 O 0.2145(3) 0.1848(3) 0.1772(3) 0.0464(12) Uani 1 1 d .
O17 O 0.2228(3) 0.2895(3) 0.4960(4) 0.0573(15) Uani 1 1 d .
O18 O 0.3377(3) 0.2764(2) 0.5804(4) 0.0513(13) Uani 1 1 d .
O19 O 0.2654(3) 0.2777(2) 0.0887(4) 0.0487(12) Uani 1 1 d .
O20 O 0.2849(3) 0.5850(2) 0.1342(4) 0.0532(14) Uani 1 1 d .
O21 O 0.1778(3) 0.5929(3) 0.0404(4) 0.0509(13) Uani 1 1 d .
O22 O 0.2405(3) 0.1355(3) -0.0433(4) 0.0552(14) Uani 1 1 d .
O23 O 0.2780(3) 0.2328(2) -0.3244(4) 0.0575(15) Uani 1 1 d .
O24 O 0.3923(3) 0.2317(3) -0.1942(4) 0.0565(14) Uani 1 1 d .
O25 O 0.2294(3) 0.6514(3) 0.2163(4) 0.0589(16) Uani 1 1 d .
O1W O 0.5372(3) -0.0640(3) 0.4627(4) 0.0625(16) Uani 1 1 d .
H1W2 H 0.5363 -0.0174 0.4497 0.094 Uiso 1 1 d R
H1W3 H 0.5015 -0.0874 0.4061 0.094 Uiso 1 1 d R
O2W O -0.0521(3) -0.3244(2) -0.2856(4) 0.0508(13) Uani 1 1 d .
H2W4 H -0.0033 -0.3142 -0.2556 0.076 Uiso 1 1 d R
H2W6 H -0.0537 -0.3584 -0.2512 0.076 Uiso 1 1 d R
O3W O 0.1264(3) 0.7190(3) 0.0403(4) 0.0528(13) Uani 1 1 d .
H3W2 H 0.1046 0.6948 0.0600 0.079 Uiso 1 1 d R
H3W3 H 0.0970 0.7154 -0.0257 0.079 Uiso 1 1 d R
O4W O 0.5671(3) -0.1095(3) 0.3521(4) 0.0615(16) Uani 1 1 d .
H4WA H 0.5705 -0.0763 0.3271 0.092 Uiso 1 1 d R
H4WB H 0.6063 -0.1309 0.3852 0.092 Uiso 1 1 d R
O5W O 0.8842(3) 0.5593(2) 0.6876(4) 0.0581(15) Uani 1 1 d .
H5WA H 0.9089 0.5275 0.6913 0.087 Uiso 1 1 d R
H5WB H 0.8803 0.5543 0.7287 0.087 Uiso 1 1 d R
Zn1 Zn 0.51868(8) -0.07357(4) 0.54293(10) 0.0541(3) Uani 1 1 d .
Zn2 Zn 0.48755(7) -0.07120(3) 0.68652(9) 0.03704(18) Uani 1 1 d .
Zn3 Zn -0.10068(7) -0.24177(4) -0.29125(9) 0.0513(2) Uani 1 1 d .
Zn4 Zn 0.22177(8) 0.68097(4) 0.10098(10) 0.0575(3) 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'
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_
_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
C18 C1 C26 113.5(6) . .
C18 C1 C2 110.2(7) . .
C26 C1 C2 112.6(6) . .
C18 C1 C10 110.7(6) . .
C26 C1 C10 104.5(6) . .
C2 C1 C10 104.9(6) . .
O1 C2 C1 102.8(6) . .
O1 C2 H2A 111.2 . .
C1 C2 H2A 111.2 . .
O1 C2 H2B 111.2 . .
C1 C2 H2B 111.2 . .
H2A C2 H2B 109.1 . .
O1 C3 C4 124.1(3) . .
O1 C3 C8 115.6(3) . .
C4 C3 C8 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C7 120.0 . .
C5 C6 C9 121.8(4) . .
C7 C6 C9 118.2(4) . .
C8 C7 C6 120.0 . .
C8 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
C7 C8 C3 120.0 . .
C7 C8 H8 120.0 . .
C3 C8 H8 120.0 . .
O2 C9 O3 126.2(6) . .
O2 C9 C6 115.7(5) . .
O3 C9 C6 117.3(6) . .
O4 C10 C1 108.8(6) . .
O4 C10 H10A 109.9 . .
C1 C10 H10A 109.9 . .
O4 C10 H10B 109.9 . .
C1 C10 H10B 109.9 . .
H10A C10 H10B 108.3 . .
O4 C11 C12 124.0(3) . .
O4 C11 C16 115.9(3) . .
C12 C11 C16 120.0 . .
C11 C12 C13 120.0 . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C14 C13 C12 120.0 . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C15 C14 C13 120.0 . .
C15 C14 C17 119.3(4) . .
C13 C14 C17 120.6(4) . .
C16 C15 C14 120.0 . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C15 C16 C11 120.0 . .
C15 C16 H16 120.0 . .
C11 C16 H16 120.0 . .
O6 C17 O5 129.4(6) . .
O6 C17 C14 115.1(6) . .
O5 C17 C14 115.3(6) . .
O7 C18 C1 107.0(6) . .
O7 C18 H18A 110.3 . .
C1 C18 H18A 110.3 . .
O7 C18 H18B 110.3 . .
C1 C18 H18B 110.3 . .
H18A C18 H18B 108.6 . .
O7 C19 C20 127.7(3) . .
O7 C19 C24 112.3(3) . .
C20 C19 C24 120.0 . .
C19 C20 C21 120.0 . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C22 C21 C20 120.0 . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C23 C22 C21 120.0 . .
C23 C22 C25 118.8(5) . .
C21 C22 C25 120.7(5) . .
C22 C23 C24 120.0 . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C23 C24 C19 120.0 . .
C23 C24 H24 120.0 . .
C19 C24 H24 120.0 . .
O9 C25 O8 128.7(7) . .
O9 C25 C22 119.7(8) . .
O8 C25 C22 111.4(6) . .
O10 C26 C1 104.5(6) . .
O10 C26 H26A 110.8 . .
C1 C26 H26A 110.8 . .
O10 C26 H26B 110.8 . .
C1 C26 H26B 110.8 . .
H26A C26 H26B 108.9 . .
O10 C27 C28 123.9(3) . .
O10 C27 C32 116.0(3) . .
C28 C27 C32 120.0 . .
C29 C28 C27 120.0 . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C28 C29 C30 120.0 . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C31 C30 C29 120.0 . .
C31 C30 C33 122.5(4) . .
C29 C30 C33 117.5(4) . .
C30 C31 C32 120.0 . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
C31 C32 C27 120.0 . .
C31 C32 H32 120.0 . .
C27 C32 H32 120.0 . .
O12 C33 O11 122.8(5) . .
O12 C33 C30 120.2(6) . .
O11 C33 C30 116.9(5) . .
C59 C34 C51 111.5(5) . .
C59 C34 C35 112.3(5) . .
C51 C34 C35 108.9(5) . .
C59 C34 C43 108.5(5) . .
C51 C34 C43 109.8(5) . .
C35 C34 C43 105.8(6) . .
O13 C35 C34 112.8(5) . .
O13 C35 H35A 109.0 . .
C34 C35 H35A 109.0 . .
O13 C35 H35B 109.0 . .
C34 C35 H35B 109.0 . .
H35A C35 H35B 107.8 . .
O13 C36 C37 116.0(3) . .
O13 C36 C41 124.0(3) . .
C37 C36 C41 120.0 . .
C38 C37 C36 120.0 . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C37 C38 C39 120.0 . .
C37 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
C40 C39 C38 120.0 . .
C40 C39 C42 123.1(4) . .
C38 C39 C42 116.9(4) . .
C41 C40 C39 120.0 . .
C41 C40 H40 120.0 . .
C39 C40 H40 120.0 . .
C40 C41 C36 120.0 . .
C40 C41 H41 120.0 . .
C36 C41 H41 120.0 . .
O15 C42 O14 119.9(6) . .
O15 C42 C39 127.5(6) . .
O14 C42 C39 112.6(5) . .
O16 C43 C34 106.9(5) . .
O16 C43 H43A 110.3 . .
C34 C43 H43A 110.3 . .
O16 C43 H43B 110.3 . .
C34 C43 H43B 110.3 . .
H43A C43 H43B 108.6 . .
O16 C44 C45 114.6(3) . .
O16 C44 C49 125.0(3) . .
C45 C44 C49 120.0 . .
C46 C45 C44 120.0 . .
C46 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
C45 C46 C47 120.0 . .
C45 C46 H46 120.0 . .
C47 C46 H46 120.0 . .
C48 C47 C46 120.0 . .
C48 C47 C50 116.4(4) . .
C46 C47 C50 123.6(4) . .
C47 C48 C49 120.0 . .
C47 C48 H48 120.0 . .
C49 C48 H48 120.0 . .
C48 C49 C44 120.0 . .
C48 C49 H49 120.0 . .
C44 C49 H49 120.0 . .
O18 C50 O17 119.4(6) . .
O18 C50 C47 126.2(7) . .
O17 C50 C47 114.4(5) . .
O19 C51 C34 103.8(5) . .
O19 C51 H51A 111.0 . .
C34 C51 H51A 111.0 . .
O19 C51 H51B 111.0 . .
C34 C51 H51B 111.0 . .
H51A C51 H51B 109.0 . .
O19 C52 C53 123.1(4) . .
O19 C52 C57 116.6(4) . .
C53 C52 C57 120.0 . .
C54 C53 C52 120.0 . .
C54 C53 H53 120.0 . .
C52 C53 H53 120.0 . .
C53 C54 C55 120.0 . .
C53 C54 H54 120.0 . .
C55 C54 H54 120.0 . .
C54 C55 C56 120.0 . .
C54 C55 C58 113.8(4) . .
C56 C55 C58 126.2(4) . .
C57 C56 C55 120.0 . .
C57 C56 H56 120.0 . .
C55 C56 H56 120.0 . .
C56 C57 C52 120.0 . .
C56 C57 H57 120.0 . .
C52 C57 H57 120.0 . .
O21 C58 O20 111.1(7) . .
O21 C58 C55 141.1(8) . .
O20 C58 C55 107.7(6) . .
O21 C58 Zn4 48.5(4) . .
O20 C58 Zn4 62.6(4) . .
C55 C58 Zn4 168.1(5) . .
C34 C59 O22 105.8(5) . .
C34 C59 H59A 110.6 . .
O22 C59 H59A 110.6 . .
C34 C59 H59B 110.6 . .
O22 C59 H59B 110.6 . .
H59A C59 H59B 108.7 . .
O22 C60 C61 125.8(4) . .
O22 C60 C65 114.1(4) . .
C61 C60 C65 120.0 . .
C62 C61 C60 120.0 . .
C62 C61 H61 120.0 . .
C60 C61 H61 120.0 . .
C61 C62 C63 120.0 . .
C61 C62 H62 120.0 . .
C63 C62 H62 120.0 . .
C62 C63 C64 120.0 . .
C62 C63 C66 116.6(4) . .
C64 C63 C66 123.3(4) . .
C65 C64 C63 120.0 . .
C65 C64 H64 120.0 . .
C63 C64 H64 120.0 . .
C64 C65 C60 120.0 . .
C64 C65 H65 120.0 . .
C60 C65 H65 120.0 . .
O23 C66 O24 126.8(9) . .
O23 C66 C63 117.0(8) . .
O24 C66 C63 116.3(6) . .
N1 C67 H67A 109.5 . .
N1 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
N1 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
N1 C68 H68A 109.5 . .
N1 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
N1 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
O25 C69 N1 123.3(8) . .
O25 C69 C70 111.2(9) . .
N1 C69 C70 125.4(7) . .
C69 C70 H70A 109.5 . .
C69 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C69 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C69 N1 C68 123.1(6) . .
C69 N1 C67 114.1(7) . .
C68 N1 C67 122.8(8) . .
C3 O1 C2 123.0(4) . .
C9 O2 Zn1 138.9(3) . .
C9 O3 Zn2 127.7(4) . .
C11 O4 C10 120.4(4) . .
C17 O5 Zn1 111.8(3) . 4_444
C17 O6 Zn2 143.5(4) . 4_444
C19 O7 C18 119.6(4) . .
C25 O8 Zn2 115.3(3) . 1_454
C25 O9 Zn1 146.1(4) . 1_454
C27 O10 C26 117.4(4) . .
C33 O11 Zn2 132.6(3) . 3_454
C35 O13 C36 121.0(4) . .
C42 O14 Zn3 113.0(3) . .
C44 O16 C43 121.3(4) . .
C50 O17 Zn4 127.9(4) . 2_565
C50 O18 Zn3 147.7(5) . 3_556
C52 O19 C51 117.1(5) . .
C58 O20 Zn4 88.1(4) . .
C58 O21 Zn4 105.0(5) . .
C60 O22 C59 120.8(6) . .
C66 O23 Zn4 131.9(5) . 2_564
C66 O24 Zn3 103.0(5) . 3
C69 O25 Zn4 145.3(7) . .
Zn1 O1W H1W2 109.5 . .
Zn1 O1W H1W3 109.4 . .
H1W2 O1W H1W3 109.5 . .
Zn3 O2W H2W4 109.3 . .
Zn3 O2W H2W6 109.6 . .
H2W4 O2W H2W6 109.5 . .
Zn4 O3W H3W2 109.4 . .
Zn4 O3W H3W3 109.6 . .
H3W2 O3W H3W3 109.5 . .
H4WA O4W H4WB 109.5 . .
H5WA O5W H5WB 109.5 . .
O1W Zn1 O2 107.1(2) . .
O1W Zn1 O9 110.1(3) . 1_656
O2 Zn1 O9 103.5(2) . 1_656
O1W Zn1 O5 103.5(2) . 4_545
O2 Zn1 O5 127.4(2) . 4_545
O9 Zn1 O5 104.8(2) 1_656 4_545
O11 Zn2 O3 108.0(2) 3_546 .
O11 Zn2 O6 90.8(2) 3_546 4_545
O3 Zn2 O6 110.2(2) . 4_545
O11 Zn2 O8 113.8(2) 3_546 1_656
O3 Zn2 O8 117.9(2) . 1_656
O6 Zn2 O8 112.7(2) 4_545 1_656
O18 Zn3 O14 104.7(2) 3_444 .
O18 Zn3 O2W 100.3(2) 3_444 .
O14 Zn3 O2W 115.9(2) . .
O18 Zn3 O24 138.7(2) 3_444 3_445
O14 Zn3 O24 100.2(2) . 3_445
O2W Zn3 O24 97.7(2) . 3_445
O3W Zn4 O21 90.5(2) . .
O3W Zn4 O23 95.3(2) . 2_565
O21 Zn4 O23 173.7(2) . 2_565
O3W Zn4 O17 94.6(2) . 2_564
O21 Zn4 O17 92.2(2) . 2_564
O23 Zn4 O17 90.0(2) 2_565 2_564
O3W Zn4 O25 89.2(2) . .
O21 Zn4 O25 90.0(2) . .
O23 Zn4 O25 87.4(2) 2_565 .
O17 Zn4 O25 175.6(2) 2_564 .
O3W Zn4 O20 145.2(2) . .
O21 Zn4 O20 55.6(2) . .
O23 Zn4 O20 118.3(2) 2_565 .
O17 Zn4 O20 94.3(2) 2_564 .
O25 Zn4 O20 83.9(2) . .
O3W Zn4 C58 116.4(2) . .
O21 Zn4 C58 26.4(2) . .
O23 Zn4 C58 147.4(3) 2_565 .
O17 Zn4 C58 94.7(2) 2_564 .
O25 Zn4 C58 85.6(2) . .
O20 Zn4 C58 29.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C18 1.464(12) .
C1 C26 1.521(10) .
C1 C2 1.538(10) .
C1 C10 1.546(10) .
C2 O1 1.465(8) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 O1 1.361(5) .
C3 C4 1.3900 .
C3 C8 1.3900 .
C4 C5 1.3900 .
C4 H4 0.9300 .
C5 C6 1.3900 .
C5 H5 0.9300 .
C6 C7 1.3900 .
C6 C9 1.500(7) .
C7 C8 1.3900 .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 O2 1.220(7) .
C9 O3 1.233(7) .
C10 O4 1.389(8) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 O4 1.365(5) .
C11 C12 1.3900 .
C11 C16 1.3900 .
C12 C13 1.3900 .
C12 H12 0.9300 .
C13 C14 1.3900 .
C13 H13 0.9300 .
C14 C15 1.3900 .
C14 C17 1.523(7) .
C15 C16 1.3900 .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 O6 1.230(8) .
C17 O5 1.260(8) .
C18 O7 1.456(7) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 O7 1.350(5) .
C19 C20 1.3900 .
C19 C24 1.3900 .
C20 C21 1.3900 .
C20 H20 0.9300 .
C21 C22 1.3900 .
C21 H21 0.9300 .
C22 C23 1.3900 .
C22 C25 1.507(9) .
C23 C24 1.3900 .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 O9 1.182(9) .
C25 O8 1.293(10) .
C26 O10 1.456(7) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 O10 1.361(4) .
C27 C28 1.3900 .
C27 C32 1.3900 .
C28 C29 1.3900 .
C28 H28 0.9300 .
C29 C30 1.3900 .
C29 H29 0.9300 .
C30 C31 1.3900 .
C30 C33 1.504(7) .
C31 C32 1.3900 .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 O12 1.242(7) .
C33 O11 1.253(8) .
C34 C59 1.464(8) .
C34 C51 1.483(7) .
C34 C35 1.511(10) .
C34 C43 1.535(9) .
C35 O13 1.368(6) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 O13 1.384(5) .
C36 C37 1.3900 .
C36 C41 1.3900 .
C37 C38 1.3900 .
C37 H37 0.9300 .
C38 C39 1.3900 .
C38 H38 0.9300 .
C39 C40 1.3900 .
C39 C42 1.494(8) .
C40 C41 1.3900 .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 O15 1.150(7) .
C42 O14 1.258(7) .
C43 O16 1.446(8) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 O16 1.355(5) .
C44 C45 1.3900 .
C44 C49 1.3900 .
C45 C46 1.3900 .
C45 H45 0.9300 .
C46 C47 1.3900 .
C46 H46 0.9300 .
C47 C48 1.3900 .
C47 C50 1.487(8) .
C48 C49 1.3900 .
C48 H48 0.9300 .
C49 H49 0.9300 .
C50 O18 1.239(7) .
C50 O17 1.288(8) .
C51 O19 1.459(9) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 O19 1.330(5) .
C52 C53 1.3900 .
C52 C57 1.3900 .
C53 C54 1.3900 .
C53 H53 0.9300 .
C54 C55 1.3900 .
C54 H54 0.9300 .
C55 C56 1.3900 .
C55 C58 1.510(7) .
C56 C57 1.3900 .
C56 H56 0.9300 .
C57 H57 0.9300 .
C58 O21 1.185(9) .
C58 O20 1.257(10) .
C58 Zn4 2.571(7) .
C59 O22 1.473(9) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C60 O22 1.353(7) .
C60 C61 1.3900 .
C60 C65 1.3900 .
C61 C62 1.3900 .
C61 H61 0.9300 .
C62 C63 1.3900 .
C62 H62 0.9300 .
C63 C64 1.3900 .
C63 C66 1.506(10) .
C64 C65 1.3900 .
C64 H64 0.9300 .
C65 H65 0.9300 .
C66 O23 1.211(9) .
C66 O24 1.291(10) .
C67 N1 1.486(10) .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
C68 N1 1.484(11) .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C69 O25 1.243(9) .
C69 N1 1.434(12) .
C69 C70 1.527(13) .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
O2 Zn1 1.893(5) .
O3 Zn2 1.939(4) .
O5 Zn1 2.090(5) 4_444
O6 Zn2 2.009(5) 4_444
O8 Zn2 2.015(5) 1_454
O9 Zn1 1.974(5) 1_454
O11 Zn2 1.886(5) 3_454
O14 Zn3 1.974(5) .
O17 Zn4 2.093(6) 2_565
O18 Zn3 1.890(5) 3_556
O20 Zn4 2.285(5) .
O21 Zn4 1.996(5) .
O23 Zn4 2.086(5) 2_564
O24 Zn3 2.028(6) 3
O25 Zn4 2.153(6) .
O1W Zn1 1.861(7) .
O1W H1W2 0.9600 .
O1W H1W3 0.9601 .
O2W Zn3 2.001(5) .
O2W H2W4 0.9601 .
O2W H2W6 0.9601 .
O3W Zn4 1.977(6) .
O3W H3W2 0.9600 .
O3W H3W3 0.9600 .
O4W H4WA 0.8500 .
O4W H4WB 0.8500 .
O5W H5WA 0.8500 .
O5W H5WB 0.8501 .
Zn1 O9 1.974(5) 1_656
Zn1 O5 2.090(5) 4_545
Zn2 O11 1.886(5) 3_546
Zn2 O6 2.009(5) 4_545
Zn2 O8 2.015(5) 1_656
Zn3 O18 1.890(5) 3_444
Zn3 O24 2.028(6) 3_445
Zn4 O23 2.086(5) 2_565
Zn4 O17 2.093(6) 2_564
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_4
C18 C1 C2 O1 -179.3(5) .
C26 C1 C2 O1 -51.6(7) .
C10 C1 C2 O1 61.5(7) .
O1 C3 C4 C5 -172.9(5) .
C8 C3 C4 C5 0.0 .
C3 C4 C5 C6 0.0 .
C4 C5 C6 C7 0.0 .
C4 C5 C6 C9 -179.9(5) .
C5 C6 C7 C8 0.0 .
C9 C6 C7 C8 179.9(5) .
C6 C7 C8 C3 0.0 .
O1 C3 C8 C7 173.4(4) .
C4 C3 C8 C7 0.0 .
C5 C6 C9 O2 -176.1(4) .
C7 C6 C9 O2 4.0(7) .
C5 C6 C9 O3 13.3(7) .
C7 C6 C9 O3 -166.6(4) .
C18 C1 C10 O4 -61.3(8) .
C26 C1 C10 O4 176.2(5) .
C2 C1 C10 O4 57.5(8) .
O4 C11 C12 C13 -175.5(5) .
C16 C11 C12 C13 0.0 .
C11 C12 C13 C14 0.0 .
C12 C13 C14 C15 0.0 .
C12 C13 C14 C17 -175.8(6) .
C13 C14 C15 C16 0.0 .
C17 C14 C15 C16 175.8(6) .
C14 C15 C16 C11 0.0 .
O4 C11 C16 C15 175.8(5) .
C12 C11 C16 C15 0.0 .
C15 C14 C17 O6 22.0(8) .
C13 C14 C17 O6 -162.3(4) .
C15 C14 C17 O5 -162.7(4) .
C13 C14 C17 O5 13.1(8) .
C26 C1 C18 O7 36.7(8) .
C2 C1 C18 O7 164.0(5) .
C10 C1 C18 O7 -80.4(7) .
O7 C19 C20 C21 177.2(5) .
C24 C19 C20 C21 0.0 .
C19 C20 C21 C22 0.0 .
C20 C21 C22 C23 0.0 .
C20 C21 C22 C25 172.5(6) .
C21 C22 C23 C24 0.0 .
C25 C22 C23 C24 -172.6(6) .
C22 C23 C24 C19 0.0 .
O7 C19 C24 C23 -177.6(4) .
C20 C19 C24 C23 0.0 .
C23 C22 C25 O9 7.6(9) .
C21 C22 C25 O9 -165.0(5) .
C23 C22 C25 O8 -177.8(4) .
C21 C22 C25 O8 9.6(8) .
C18 C1 C26 O10 57.9(7) .
C2 C1 C26 O10 -68.1(7) .
C10 C1 C26 O10 178.6(5) .
O10 C27 C28 C29 175.6(5) .
C32 C27 C28 C29 0.0 .
C27 C28 C29 C30 0.0 .
C28 C29 C30 C31 0.0 .
C28 C29 C30 C33 179.0(6) .
C29 C30 C31 C32 0.0 .
C33 C30 C31 C32 -179.0(6) .
C30 C31 C32 C27 0.0 .
O10 C27 C32 C31 -175.9(5) .
C28 C27 C32 C31 0.0 .
C31 C30 C33 O12 4.0(9) .
C29 C30 C33 O12 -175.0(5) .
C31 C30 C33 O11 -174.6(5) .
C29 C30 C33 O11 6.4(8) .
C59 C34 C35 O13 54.7(7) .
C51 C34 C35 O13 178.6(5) .
C43 C34 C35 O13 -63.4(7) .
O13 C36 C37 C38 -178.7(5) .
C41 C36 C37 C38 0.0 .
C36 C37 C38 C39 0.0 .
C37 C38 C39 C40 0.0 .
C37 C38 C39 C42 179.2(6) .
C38 C39 C40 C41 0.0 .
C42 C39 C40 C41 -179.2(7) .
C39 C40 C41 C36 0.0 .
O13 C36 C41 C40 178.5(5) .
C37 C36 C41 C40 0.0 .
C40 C39 C42 O15 -170.3(7) .
C38 C39 C42 O15 10.5(12) .
C40 C39 C42 O14 9.3(10) .
C38 C39 C42 O14 -169.9(5) .
C59 C34 C43 O16 178.9(4) .
C51 C34 C43 O16 56.8(6) .
C35 C34 C43 O16 -60.5(6) .
O16 C44 C45 C46 173.1(4) .
C49 C44 C45 C46 0.0 .
C44 C45 C46 C47 0.0 .
C45 C46 C47 C48 0.0 .
C45 C46 C47 C50 178.9(5) .
C46 C47 C48 C49 0.0 .
C50 C47 C48 C49 -179.0(5) .
C47 C48 C49 C44 0.0 .
O16 C44 C49 C48 -172.4(4) .
C45 C44 C49 C48 0.0 .
C48 C47 C50 O18 10.4(9) .
C46 C47 C50 O18 -168.5(5) .
C48 C47 C50 O17 -172.2(4) .
C46 C47 C50 O17 8.9(8) .
C59 C34 C51 O19 -62.2(6) .
C35 C34 C51 O19 173.4(4) .
C43 C34 C51 O19 58.1(6) .
O19 C52 C53 C54 -172.9(6) .
C57 C52 C53 C54 0.0 .
C52 C53 C54 C55 0.0 .
C53 C54 C55 C56 0.0 .
C53 C54 C55 C58 -177.0(6) .
C54 C55 C56 C57 0.0 .
C58 C55 C56 C57 176.6(6) .
C55 C56 C57 C52 0.0 .
O19 C52 C57 C56 173.4(6) .
C53 C52 C57 C56 0.0 .
C54 C55 C58 O21 7.4(14) .
C56 C55 C58 O21 -169.4(10) .
C54 C55 C58 O20 -178.5(5) .
C56 C55 C58 O20 4.7(9) .
C54 C55 C58 Zn4 148(3) .
C56 C55 C58 Zn4 -29(3) .
C51 C34 C59 O22 -72.2(6) .
C35 C34 C59 O22 50.3(6) .
C43 C34 C59 O22 166.8(4) .
O22 C60 C61 C62 -177.6(5) .
C65 C60 C61 C62 0.0 .
C60 C61 C62 C63 0.0 .
C61 C62 C63 C64 0.0 .
C61 C62 C63 C66 177.1(5) .
C62 C63 C64 C65 0.0 .
C66 C63 C64 C65 -176.9(6) .
C63 C64 C65 C60 0.0 .
O22 C60 C65 C64 177.8(5) .
C61 C60 C65 C64 0.0 .
C62 C63 C66 O23 -165.3(5) .
C64 C63 C66 O23 11.7(9) .
C62 C63 C66 O24 15.6(8) .
C64 C63 C66 O24 -167.4(5) .
O25 C69 N1 C68 5.6(12) .
C70 C69 N1 C68 -175.1(7) .
O25 C69 N1 C67 -173.7(7) .
C70 C69 N1 C67 5.6(11) .
C4 C3 O1 C2 -20.4(6) .
C8 C3 O1 C2 166.5(4) .
C1 C2 O1 C3 -152.6(4) .
O3 C9 O2 Zn1 -8.4(10) .
C6 C9 O2 Zn1 -178.1(4) .
O2 C9 O3 Zn2 2.5(8) .
C6 C9 O3 Zn2 172.0(3) .
C12 C11 O4 C10 -4.1(6) .
C16 C11 O4 C10 -179.7(4) .
C1 C10 O4 C11 -169.4(5) .
O6 C17 O5 Zn1 24.8(9) 4_444
C14 C17 O5 Zn1 -149.7(4) 4_444
O5 C17 O6 Zn2 2.9(12) 4_444
C14 C17 O6 Zn2 177.5(4) 4_444
C20 C19 O7 C18 25.2(6) .
C24 C19 O7 C18 -157.4(4) .
C1 C18 O7 C19 132.3(5) .
O9 C25 O8 Zn2 -2.9(10) 1_454
C22 C25 O8 Zn2 -176.9(4) 1_454
O8 C25 O9 Zn1 -14.3(14) 1_454
C22 C25 O9 Zn1 159.3(5) 1_454
C28 C27 O10 C26 4.4(5) .
C32 C27 O10 C26 -179.8(4) .
C1 C26 O10 C27 -168.7(4) .
O12 C33 O11 Zn2 34.7(10) 3_454
C30 C33 O11 Zn2 -146.8(4) 3_454
C34 C35 O13 C36 -162.0(5) .
C37 C36 O13 C35 174.6(4) .
C41 C36 O13 C35 -4.0(6) .
O15 C42 O14 Zn3 8.1(11) .
C39 C42 O14 Zn3 -171.6(5) .
C45 C44 O16 C43 170.6(4) .
C49 C44 O16 C43 -16.6(5) .
C34 C43 O16 C44 -157.2(4) .
O18 C50 O17 Zn4 -5.4(9) 2_565
C47 C50 O17 Zn4 177.0(3) 2_565
O17 C50 O18 Zn3 48.9(10) 3_556
C47 C50 O18 Zn3 -133.8(6) 3_556
C53 C52 O19 C51 -11.6(8) .
C57 C52 O19 C51 175.3(5) .
C34 C51 O19 C52 -162.6(5) .
O21 C58 O20 Zn4 3.5(7) .
C55 C58 O20 Zn4 -172.6(5) .
O20 C58 O21 Zn4 -4.1(8) .
C55 C58 O21 Zn4 169.9(10) .
C61 C60 O22 C59 8.7(8) .
C65 C60 O22 C59 -169.0(5) .
C34 C59 O22 C60 140.6(6) .
O24 C66 O23 Zn4 -85.2(11) 2_564
C63 C66 O23 Zn4 95.8(8) 2_564
O23 C66 O24 Zn3 -4.4(9) 3
C63 C66 O24 Zn3 174.7(5) 3
N1 C69 O25 Zn4 158.6(6) .
C70 C69 O25 Zn4 -20.8(12) .
C9 O2 Zn1 O1W -166.8(5) .
C9 O2 Zn1 O9 -50.5(6) 1_656
C9 O2 Zn1 O5 70.4(6) 4_545
C9 O3 Zn2 O11 -153.6(4) 3_546
C9 O3 Zn2 O6 -55.8(5) 4_545
C9 O3 Zn2 O8 75.6(4) 1_656
C42 O14 Zn3 O18 -154.7(5) 3_444
C42 O14 Zn3 O2W -45.3(5) .
C42 O14 Zn3 O24 58.6(5) 3_445
C58 O21 Zn4 O3W -169.2(6) .
C58 O21 Zn4 O23 -14(3) 2_565
C58 O21 Zn4 O17 96.2(6) 2_564
C58 O21 Zn4 O25 -80.0(6) .
C58 O21 Zn4 O20 2.6(5) .
C69 O25 Zn4 O3W -160.9(9) .
C69 O25 Zn4 O21 108.6(9) .
C69 O25 Zn4 O23 -65.6(9) 2_565
C69 O25 Zn4 O17 -11(3) 2_564
C69 O25 Zn4 O20 53.2(9) .
C69 O25 Zn4 C58 82.6(9) .
C58 O20 Zn4 O3W 12.3(7) .
C58 O20 Zn4 O21 -2.3(5) .
C58 O20 Zn4 O23 175.7(5) 2_565
C58 O20 Zn4 O17 -92.0(5) 2_564
C58 O20 Zn4 O25 91.9(5) .
O21 C58 Zn4 O3W 12.1(6) .
O20 C58 Zn4 O3W -172.2(4) .
C55 C58 Zn4 O3W -135(3) .
O20 C58 Zn4 O21 175.7(9) .
C55 C58 Zn4 O21 -148(3) .
O21 C58 Zn4 O23 177.2(5) 2_565
O20 C58 Zn4 O23 -7.1(7) 2_565
C55 C58 Zn4 O23 30(3) 2_565
O21 C58 Zn4 O17 -85.4(6) 2_564
O20 C58 Zn4 O17 90.3(5) 2_564
C55 C58 Zn4 O17 127(3) 2_564
O21 C58 Zn4 O25 99.0(6) .
O20 C58 Zn4 O25 -85.3(5) .
C55 C58 Zn4 O25 -49(3) .
O21 C58 Zn4 O20 -175.7(9) .
C55 C58 Zn4 O20 37(3) .
