#------------------------------------------------------------------------------
#$Date: 2019-11-25 11:04:17 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240723 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/01/4130176.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_4130176
loop_
_publ_author_name
'Qin, Jun-Sheng'
'Du, Dong-Ying'
'Li, Mian'
'Lian, Xi-Zhen'
'Dong, Long-Zhang'
'Bosch, Mathieu'
'Su, Zhong-Min'
'Zhang, Qiang'
'Li, Shun-Li'
'Lan, Ya-Qian'
'Yuan, Shuai'
'Zhou, Hong-Cai'
_publ_section_title
;
 Derivation and Decoration of Nets with Trigonal-Prismatic Nodes: A Unique
 Route to Reticular Synthesis of Metal-Organic Frameworks.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5299
_journal_page_last               5307
_journal_paper_doi               10.1021/jacs.6b01093
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C88 H64 N20 O24 S3 Zn8'
_chemical_formula_sum            'C88 H64 N20 O24 S3 Zn8'
_chemical_formula_weight         2404.73
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 129.90
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   52.786
_cell_length_b                   21.894
_cell_length_c                   33.863
_cell_measurement_temperature    293(2)
_cell_volume                     30023.282
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω 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  0.2557
_diffrn_reflns_av_sigmaI/netI    0.1654
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            58071
_diffrn_reflns_theta_full        19.19
_diffrn_reflns_theta_max         19.19
_diffrn_reflns_theta_min         0.78
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.8767
_exptl_absorpt_correction_T_min  0.8601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4848
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         12692
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.0915
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0730P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.1972
_reflns_number_gt                6486
_reflns_number_total             12692
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja6b01093_si_002.cif
_cod_data_source_block           TPMOF-6
_cod_original_cell_volume        30021.5
_cod_original_sg_symbol_Hall     -C2y
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4130176
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C1 C 0.2638(3) 0.1144(5) 0.8021(4) 0.085(3) Uiso 1 1 d .
C2 C 0.2267(2) 0.1284(4) 0.7698(3) 0.072(3) Uiso 1 1 d .
C3 C 0.1668(2) 0.1284(4) 0.7113(3) 0.071(3) Uiso 1 1 d .
C4 C 0.1322(3) 0.1163(5) 0.6692(4) 0.081(3) Uiso 1 1 d .
C5 C 0.1792(3) 0.1802(5) 0.7405(4) 0.133(4) Uiso 1 1 d .
H5 H 0.1662 0.2116 0.7372 0.160 Uiso 1 1 calc R
C6 C 0.2150(3) 0.1806(5) 0.7770(4) 0.119(4) Uiso 1 1 d .
H6 H 0.2281 0.2109 0.8013 0.142 Uiso 1 1 calc R
C7 C 0.2605(5) 0.0000 0.6694(7) 0.096(5) Uiso 1 2 d S
C8 C 0.2260(3) 0.0000 0.6246(5) 0.077(4) Uiso 1 2 d S
C9 C 0.1644(3) 0.0000 0.5639(5) 0.069(4) Uiso 1 2 d S
C10 C 0.1312(4) 0.0000 0.5454(6) 0.064(4) Uiso 1 2 d S
C11 C 0.1781(4) 0.0000 0.5400(6) 0.130(6) Uiso 1 2 d S
H11 H 0.1654 0.0000 0.5044 0.156 Uiso 1 2 calc SR
C12 C 0.2138(5) 0.0000 0.5750(8) 0.185(8) Uiso 1 2 d S
H12 H 0.2266 0.0000 0.5650 0.222 Uiso 1 2 calc SR
C13 C 0.3564(3) 0.1545(6) 0.8185(5) 0.138(5) Uiso 1 1 d .
H13 H 0.3673 0.1912 0.8340 0.166 Uiso 1 1 calc R
C14 C 0.3554(3) 0.1242(6) 0.7825(5) 0.139(5) Uiso 1 1 d .
H14 H 0.3647 0.1383 0.7683 0.167 Uiso 1 1 calc R
C15 C 0.0368(2) 0.1222(5) 0.4662(4) 0.087(3) Uiso 1 1 d .
H15 H 0.0269 0.1360 0.4332 0.104 Uiso 1 1 calc R
C16 C 0.0355(2) 0.1520(4) 0.4979(4) 0.074(3) Uiso 1 1 d .
H16 H 0.0244 0.1884 0.4917 0.088 Uiso 1 1 calc R
C17 C 0.3560(3) 0.0327(4) 0.9531(5) 0.121(4) Uiso 1 1 d .
H17 H 0.3662 0.0574 0.9819 0.145 Uiso 1 1 calc R
C18 C 0.0371(2) 0.0297(3) 0.6361(3) 0.084(3) Uiso 1 1 d .
H18 H 0.0275 0.0546 0.6454 0.101 Uiso 1 1 calc R
C19 C 0.0363(2) 0.2126(4) 0.6111(4) 0.084(3) Uiso 1 1 d .
C20 C 0.0182(3) 0.2779(5) 0.6152(4) 0.117(4) Uiso 1 1 d .
C21 C 0.0107(3) 0.3233(6) 0.5852(4) 0.134(4) Uiso 1 1 d .
H21 H 0.0145 0.3189 0.5621 0.161 Uiso 1 1 calc R
C22 C -0.0037(3) 0.3825(6) 0.5845(5) 0.148(5) Uiso 1 1 d .
H22 H -0.0082 0.4152 0.5633 0.177 Uiso 1 1 calc R
C23 C -0.0096(3) 0.3833(5) 0.6177(4) 0.114(4) Uiso 1 1 d .
C24 C -0.0015(3) 0.3386(6) 0.6507(4) 0.137(4) Uiso 1 1 d .
H24 H -0.0039 0.3429 0.6755 0.165 Uiso 1 1 calc R
C25 C 0.0111(3) 0.2827(6) 0.6458(4) 0.139(4) Uiso 1 1 d .
H25 H 0.0143 0.2489 0.6651 0.167 Uiso 1 1 calc R
C26 C -0.0103(3) 0.5000 0.6172(5) 0.104(5) Uiso 1 2 d S
H26 H 0.0018 0.5000 0.6060 0.125 Uiso 1 2 calc SR
C27 C -0.0192(3) 0.4450(5) 0.6255(4) 0.113(4) Uiso 1 1 d .
C28 C -0.0415(2) 0.4457(5) 0.6361(4) 0.114(4) Uiso 1 1 d .
H28 H -0.0478 0.4092 0.6415 0.137 Uiso 1 1 calc R
C29 C -0.0534(4) 0.5000 0.6381(6) 0.117(5) Uiso 1 2 d S
C30 C -0.0752(5) 0.5000 0.6536(7) 0.148(7) Uiso 1 2 d S
C31 C 0.0319(4) 0.0000 0.3696(6) 0.103(5) Uiso 1 2 d S
C32 C 0.0085(4) 0.0000 0.3049(6) 0.111(5) Uiso 1 2 d S
C33 C -0.0039(4) -0.0480(8) 0.2804(7) 0.239(8) Uiso 1 1 d .
H33 H 0.0015 -0.0843 0.2985 0.286 Uiso 1 1 calc R
C34 C -0.0286(4) -0.0504(8) 0.2193(6) 0.218(7) Uiso 1 1 d .
H34 H -0.0386 -0.0866 0.2013 0.262 Uiso 1 1 calc R
C35 C -0.0340(4) 0.0000 0.1963(6) 0.110(5) Uiso 1 2 d S
C36 C -0.0572(4) 0.0000 0.1375(6) 0.118(5) Uiso 1 2 d S
C37 C -0.0669(2) 0.0546(5) 0.1112(4) 0.108(3) Uiso 1 1 d .
H37 H -0.0588 0.0910 0.1296 0.130 Uiso 1 1 calc R
C38 C -0.0890(3) 0.0563(6) 0.0564(5) 0.149(5) Uiso 1 1 d .
C39 C -0.0993(4) 0.0000 0.0316(6) 0.130(6) Uiso 1 2 d S
H39 H -0.1142 0.0000 -0.0042 0.156 Uiso 1 2 calc SR
C40 C -0.0997(3) 0.1162(6) 0.0296(5) 0.141(4) Uiso 1 1 d .
C41 C -0.1073(3) 0.1181(7) -0.0174(6) 0.187(6) Uiso 1 1 d .
H41 H -0.1045 0.0856 -0.0320 0.224 Uiso 1 1 calc R
C42 C -0.1208(3) 0.1803(7) -0.0427(5) 0.174(5) Uiso 1 1 d .
H42 H -0.1251 0.1823 -0.0740 0.209 Uiso 1 1 calc R
C43 C -0.1078(3) 0.1632(8) 0.0486(6) 0.198(6) Uiso 1 1 d .
H43 H -0.1054 0.1602 0.0783 0.238 Uiso 1 1 calc R
C44 C -0.1207(4) 0.2173(8) 0.0148(6) 0.206(6) Uiso 1 1 d .
H44 H -0.1252 0.2502 0.0269 0.247 Uiso 1 1 calc R
C45 C 0.3630(5) 0.0000 0.7014(9) 0.187(10) Uiso 1 2 d SD
C46 C 0.3820(5) 0.0000 0.6758(7) 0.138(6) Uiso 1 2 d S
C47 C 0.3982(5) 0.0449(9) 0.6821(8) 0.292(11) Uiso 1 1 d .
H47 H 0.4056 0.0734 0.7078 0.350 Uiso 1 1 calc R
C48 C 0.4057(5) 0.0519(9) 0.6450(8) 0.290(10) Uiso 1 1 d .
H48 H 0.3991 0.0835 0.6218 0.348 Uiso 1 1 calc R
C49 C 0.3596(3) 0.2092(6) 0.9379(5) 0.145(5) Uiso 1 1 d D
C50 C 0.3725(3) 0.2705(6) 0.9674(6) 0.170(5) Uiso 1 1 d D
N1 N 0.3386(2) 0.1217(5) 0.8285(4) 0.107(3) Uani 1 1 d .
N2 N 0.32929(19) 0.0731(4) 0.7982(4) 0.083(3) Uani 1 1 d .
N3 N 0.3388(2) 0.0701(4) 0.7699(4) 0.105(3) Uani 1 1 d .
N4 N 0.05369(16) 0.0697(3) 0.4850(3) 0.063(2) Uani 1 1 d .
N5 N 0.06412(15) 0.0697(3) 0.5331(3) 0.053(2) Uani 1 1 d .
N6 N 0.05370(16) 0.1192(4) 0.5415(2) 0.059(2) Uani 1 1 d .
N7 N 0.3397(2) 0.0515(4) 0.9066(3) 0.106(3) Uani 1 1 d .
N8 N 0.3301(3) 0.0000 0.8773(4) 0.086(4) Uani 1 2 d S
N9 N 0.0643(2) 0.0000 0.6108(3) 0.064(3) Uani 1 2 d S
N10 N 0.05389(16) 0.0490(3) 0.6198(2) 0.064(2) Uani 1 1 d .
O1 O 0.1105(2) 0.0000 0.4932(4) 0.097(3) Uani 1 2 d S
O2 O 0.12390(18) 0.0000 0.5718(3) 0.069(2) Uani 1 2 d S
O3 O 0.12529(12) 0.0661(2) 0.6455(2) 0.0682(17) Uani 1 1 d .
O4 O 0.11008(15) 0.1496(3) 0.6627(2) 0.0859(19) Uani 1 1 d .
O5 O 0.2830(2) 0.0000 0.6647(3) 0.100(3) Uani 1 2 d S
O6 O 0.26847(19) 0.0000 0.7131(3) 0.082(3) Uani 1 2 d S
O7 O 0.26802(14) 0.0648(3) 0.7868(2) 0.0868(19) Uani 1 1 d .
O8 O 0.28415(16) 0.1507(3) 0.8368(2) 0.104(2) Uani 1 1 d .
O9 O 0.0395(2) 0.1796(4) 0.6431(3) 0.162(3) Uiso 1 1 d .
O10 O 0.0406(2) 0.2209(4) 0.5839(3) 0.161(3) Uiso 1 1 d .
O11 O 0.3526(2) 0.2183(4) 0.9031(4) 0.187(4) Uiso 1 1 d .
O12 O 0.3526(3) 0.1783(6) 0.9575(4) 0.239(5) Uiso 1 1 d .
O13 O 0.3535(3) 0.0415(5) 0.6974(5) 0.235(5) Uiso 1 1 d .
O14 O 0.0374(2) 0.0502(4) 0.3839(3) 0.173(3) Uiso 1 1 d .
Zn1 Zn 0.06276(3) 0.0000 0.45767(5) 0.0693(5) Uani 1 2 d S
Zn2 Zn 0.09415(3) 0.0000 0.58939(5) 0.0569(5) Uani 1 2 d S
Zn3 Zn 0.06305(2) 0.13431(4) 0.60901(4) 0.0680(4) Uani 1 1 d .
Zn4 Zn 0.29880(3) 0.0000 0.79337(6) 0.0730(5) Uani 1 2 d S
Zn5 Zn 0.32923(4) 0.0000 0.72334(7) 0.0938(6) Uani 1 2 d SD
Zn6 Zn 0.33014(3) 0.13410(5) 0.87521(4) 0.0961(5) Uani 1 1 d D
S1 S 0.19661(6) 0.08350(10) 0.72278(9) 0.0757(8) Uani 1 1 d .
S2 S 0.19616(8) 0.0000 0.62839(13) 0.0781(11) Uani 1 2 d S
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'
S S 0.1246 0.1234 '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
O8 C1 O7 130.7(10) . .
O8 C1 C2 118.5(10) . .
O7 C1 C2 110.8(10) . .
C6 C2 C1 123.0(9) . .
C6 C2 S1 113.2(7) . .
C1 C2 S1 123.9(8) . .
C5 C3 C4 125.6(10) . .
C5 C3 S1 112.1(8) . .
C4 C3 S1 121.6(8) . .
O3 C4 O4 121.8(10) . .
O3 C4 C3 116.8(10) . .
O4 C4 C3 120.3(10) . .
C3 C5 C6 112.5(11) . .
C3 C5 H5 123.7 . .
C6 C5 H5 123.7 . .
C2 C6 C5 109.0(10) . .
C2 C6 H6 125.5 . .
C5 C6 H6 125.5 . .
O6 C7 O5 120.4(16) . .
O6 C7 C8 119.0(17) . .
O5 C7 C8 120.6(16) . .
C12 C8 C7 125.5(17) . .
C12 C8 S2 111.9(14) . .
C7 C8 S2 122.6(13) . .
C11 C9 C10 133.8(15) . .
C11 C9 S2 107.2(11) . .
C10 C9 S2 119.0(12) . .
O2 C10 O1 127.5(14) . .
O2 C10 C9 124.7(15) . .
O1 C10 C9 107.8(14) . .
C9 C11 C12 114.4(17) . .
C9 C11 H11 122.8 . .
C12 C11 H11 122.8 . .
C8 C12 C11 110.6(19) . .
C8 C12 H12 124.7 . .
C11 C12 H12 124.7 . .
C14 C13 N1 108.9(12) . .
C14 C13 H13 125.6 . .
N1 C13 H13 125.6 . .
C13 C14 N3 110.6(12) . .
C13 C14 H14 124.7 . .
N3 C14 H14 124.7 . .
C16 C15 N4 114.3(10) . .
C16 C15 H15 122.8 . .
N4 C15 H15 122.8 . .
C15 C16 N6 105.1(9) . .
C15 C16 H16 127.5 . .
N6 C16 H16 127.5 . .
N7 C17 C17 108.8(6) . 6
N7 C17 H17 125.6 . .
C17 C17 H17 125.6 6 .
C18 C18 N10 108.0(4) 6 .
C18 C18 H18 126.0 6 .
N10 C18 H18 126.0 . .
O10 C19 O9 149.0(12) . .
O10 C19 C20 110.0(11) . .
O9 C19 C20 100.8(10) . .
O10 C19 Zn3 68.1(7) . .
O9 C19 Zn3 81.0(7) . .
C20 C19 Zn3 175.1(7) . .
C21 C20 C25 117.3(13) . .
C21 C20 C19 118.3(12) . .
C25 C20 C19 124.4(12) . .
C20 C21 C22 125.5(13) . .
C20 C21 H21 117.2 . .
C22 C21 H21 117.2 . .
C23 C22 C21 112.7(12) . .
C23 C22 H22 123.7 . .
C21 C22 H22 123.7 . .
C24 C23 C22 124.6(13) . .
C24 C23 C27 118.0(12) . .
C22 C23 C27 116.0(12) . .
C23 C24 C25 116.5(12) . .
C23 C24 H24 121.7 . .
C25 C24 H24 121.7 . .
C20 C25 C24 122.9(13) . .
C20 C25 H25 118.6 . .
C24 C25 H25 118.6 . .
C27 C26 C27 120.4(16) . 6_565
C27 C26 H26 119.8 . .
C27 C26 H26 119.8 6_565 .
C26 C27 C28 118.9(13) . .
C26 C27 C23 122.6(11) . .
C28 C27 C23 118.1(10) . .
C29 C28 C27 120.1(13) . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C28 C29 C28 120.6(18) . 6_565
C28 C29 C30 119.1(9) . .
C28 C29 C30 119.1(9) 6_565 .
C48 C30 C48 106(2) 8_455 3_455
C48 C30 C29 121.2(14) 8_455 .
C48 C30 C29 121.2(14) 3_455 .
O14 C31 O14 142.5(19) . 6
O14 C31 C32 108.7(9) . .
O14 C31 C32 108.7(9) 6 .
O14 C31 Zn1 71.3(9) . .
O14 C31 Zn1 71.3(9) 6 .
C32 C31 Zn1 178.7(10) . .
C33 C32 C33 117(2) . 6
C33 C32 C31 120.2(12) . .
C33 C32 C31 120.2(12) 6 .
C32 C33 C34 122.8(19) . .
C32 C33 H33 118.6 . .
C34 C33 H33 118.6 . .
C35 C34 C33 116.2(18) . .
C35 C34 H34 121.9 . .
C33 C34 H34 121.9 . .
C34 C35 C34 120(2) . 6
C34 C35 C36 118.3(12) . .
C34 C35 C36 118.3(12) 6 .
C37 C36 C37 120.3(16) 6 .
C37 C36 C35 119.8(8) 6 .
C37 C36 C35 119.8(8) . .
C36 C37 C38 121.3(13) . .
C36 C37 H37 119.4 . .
C38 C37 H37 119.4 . .
C39 C38 C37 116.1(14) . .
C39 C38 C40 124.3(13) . .
C37 C38 C40 119.6(12) . .
C38 C39 C38 124.8(19) . 6
C38 C39 H39 117.6 . .
C38 C39 H39 117.6 6 .
C41 C40 C43 123.9(15) . .
C41 C40 C38 116.9(14) . .
C43 C40 C38 117.9(14) . .
C40 C41 C42 111.3(14) . .
C40 C41 H41 124.3 . .
C42 C41 H41 124.3 . .
C50 C42 C41 137.0(15) 8_454 .
C50 C42 H42 111.5 8_454 .
C41 C42 H42 111.5 . .
C40 C43 C44 110.6(15) . .
C40 C43 H43 124.7 . .
C44 C43 H43 124.7 . .
C50 C44 C43 132.9(15) 8_454 .
C50 C44 H44 113.5 8_454 .
C43 C44 H44 113.5 . .
O13 C45 O13 130(2) 6 .
O13 C45 C46 109.9(11) 6 .
O13 C45 C46 109.9(11) . .
O13 C45 Zn5 67.9(9) 6 .
O13 C45 Zn5 67.9(9) . .
C46 C45 Zn5 171.1(16) . .
C47 C46 C47 106(3) 6 .
C47 C46 C45 119.1(16) 6 .
C47 C46 C45 119.1(16) . .
C46 C47 C48 117(2) . .
C46 C47 C47 36.9(13) . 6
C48 C47 C47 95.6(12) . 6
C46 C47 H47 121.6 . .
C48 C47 H47 121.6 . .
C47 C47 H47 132.0 6 .
C30 C48 C47 106(2) 3_545 .
C30 C48 H48 127.1 3_545 .
C47 C48 H48 127.1 . .
O11 C49 O12 141.0(14) . .
O11 C49 C50 105.3(16) . .
O12 C49 C50 107.7(14) . .
O11 C49 Zn6 62.7(8) . .
O12 C49 Zn6 80.8(8) . .
C50 C49 Zn6 164.6(12) . .
C42 C50 C44 103.7(13) 8_556 8_556
C42 C50 C49 131.0(18) 8_556 .
C44 C50 C49 125.3(16) 8_556 .
N2 N1 C13 101.5(10) . .
N2 N1 Zn6 125.5(9) . .
C13 N1 Zn6 132.8(9) . .
N1 N2 N3 117.9(9) . .
N1 N2 Zn4 121.9(9) . .
N3 N2 Zn4 120.2(8) . .
N2 N3 C14 101.1(10) . .
N2 N3 Zn5 125.1(8) . .
C14 N3 Zn5 133.7(10) . .
C15 N4 N5 102.0(7) . .
C15 N4 Zn1 136.0(7) . .
N5 N4 Zn1 121.9(6) . .
N6 N5 N4 110.8(6) . .
N6 N5 Zn2 124.3(6) . .
N4 N5 Zn2 124.9(6) . .
N5 N6 C16 107.7(7) . .
N5 N6 Zn3 122.7(6) . .
C16 N6 Zn3 129.5(7) . .
C17 N7 N8 105.6(10) . .
C17 N7 Zn6 133.5(7) . .
N8 N7 Zn6 120.7(7) . .
N7 N8 N7 111.1(11) . 6
N7 N8 Zn4 124.3(6) . .
N7 N8 Zn4 124.3(6) 6 .
N10 N9 N10 107.8(10) 6 .
N10 N9 Zn2 126.1(5) 6 .
N10 N9 Zn2 126.1(5) . .
N9 N10 C18 108.2(7) . .
N9 N10 Zn3 121.5(6) . .
C18 N10 Zn3 130.4(6) . .
C10 O1 Zn1 116.1(8) . .
C10 O2 Zn2 157.5(10) . .
C4 O3 Zn2 155.7(7) . .
C4 O4 Zn3 122.9(7) . .
C7 O5 Zn5 122.1(10) . .
C7 O6 Zn4 159.0(11) . .
C1 O7 Zn4 150.5(7) . .
C1 O8 Zn6 118.1(7) . .
C19 O9 Zn3 68.8(6) . .
C19 O10 Zn3 83.0(8) . .
C49 O11 Zn6 91.6(9) . .
C49 O12 Zn6 71.0(7) . .
C45 O13 O13 25.2(11) . 6
C45 O13 Zn5 86.6(9) . .
O13 O13 Zn5 65.2(3) 6 .
C31 O14 Zn1 79.0(10) . .
O1 Zn1 N4 108.0(3) . 6
O1 Zn1 N4 108.0(3) . .
N4 Zn1 N4 99.7(4) 6 .
O1 Zn1 O14 107.3(3) . 6
N4 Zn1 O14 89.6(3) 6 6
N4 Zn1 O14 138.5(3) . 6
O1 Zn1 O14 107.3(3) . .
N4 Zn1 O14 138.5(3) 6 .
N4 Zn1 O14 89.6(3) . .
O14 Zn1 O14 59.3(4) 6 .
O1 Zn1 C31 110.8(5) . .
N4 Zn1 C31 114.8(3) 6 .
N4 Zn1 C31 114.8(3) . .
O14 Zn1 C31 29.6(2) 6 .
O14 Zn1 C31 29.6(2) . .
O2 Zn2 O3 87.8(2) . .
O2 Zn2 O3 87.8(2) . 6
O3 Zn2 O3 87.2(3) . 6
O2 Zn2 N9 177.9(3) . .
O3 Zn2 N9 90.7(2) . .
O3 Zn2 N9 90.7(2) 6 .
O2 Zn2 N5 90.5(3) . 6
O3 Zn2 N5 177.6(2) . 6
O3 Zn2 N5 91.0(2) 6 6
N9 Zn2 N5 90.9(3) . 6
O2 Zn2 N5 90.5(3) . .
O3 Zn2 N5 91.0(2) . .
O3 Zn2 N5 177.6(2) 6 .
N9 Zn2 N5 90.9(3) . .
N5 Zn2 N5 90.7(4) 6 .
O4 Zn3 N10 107.4(2) . .
O4 Zn3 N6 108.8(3) . .
N10 Zn3 N6 98.0(3) . .
O4 Zn3 O10 105.8(3) . .
N10 Zn3 O10 140.2(3) . .
N6 Zn3 O10 91.5(3) . .
O4 Zn3 C19 106.9(3) . .
N10 Zn3 C19 118.0(4) . .
N6 Zn3 C19 117.1(4) . .
O10 Zn3 C19 29.0(3) . .
O4 Zn3 O9 103.0(3) . .
N10 Zn3 O9 92.2(3) . .
N6 Zn3 O9 141.7(3) . .
O10 Zn3 O9 59.2(3) . .
C19 Zn3 O9 30.2(3) . .
O7 Zn4 O7 87.1(3) . 6
O7 Zn4 O6 88.1(2) . .
O7 Zn4 O6 88.1(2) 6 .
O7 Zn4 N8 91.5(3) . .
O7 Zn4 N8 91.5(3) 6 .
O6 Zn4 N8 179.5(4) . .
O7 Zn4 N2 176.6(3) . 6
O7 Zn4 N2 89.8(3) 6 6
O6 Zn4 N2 90.6(3) . 6
N8 Zn4 N2 89.8(3) . 6
O7 Zn4 N2 89.8(3) . .
O7 Zn4 N2 176.6(3) 6 .
O6 Zn4 N2 90.6(3) . .
N8 Zn4 N2 89.8(3) . .
N2 Zn4 N2 93.4(5) 6 .
O5 Zn5 N3 108.8(3) . .
O5 Zn5 N3 108.8(3) . 6
N3 Zn5 N3 99.0(6) . 6
O5 Zn5 O13 105.7(4) . 6
N3 Zn5 O13 136.1(4) . 6
N3 Zn5 O13 94.6(5) 6 6
O5 Zn5 O13 105.7(4) . .
N3 Zn5 O13 94.6(5) . .
N3 Zn5 O13 136.1(4) 6 .
O13 Zn5 O13 49.7(7) 6 .
O5 Zn5 C45 113.3(7) . .
N3 Zn5 C45 112.9(5) . .
N3 Zn5 C45 112.9(5) 6 .
O13 Zn5 C45 25.5(3) 6 .
O13 Zn5 C45 25.5(3) . .
N1 Zn6 O8 109.4(3) . .
N1 Zn6 N7 101.5(4) . .
O8 Zn6 N7 108.1(3) . .
N1 Zn6 O11 97.7(4) . .
O8 Zn6 O11 104.4(3) . .
N7 Zn6 O11 133.8(4) . .
N1 Zn6 C49 118.7(6) . .
O8 Zn6 C49 107.4(4) . .
N7 Zn6 C49 111.3(5) . .
O11 Zn6 C49 25.6(4) . .
N1 Zn6 O12 143.5(4) . .
O8 Zn6 O12 100.2(3) . .
N7 Zn6 O12 88.8(4) . .
O11 Zn6 O12 53.4(4) . .
C49 Zn6 O12 28.2(4) . .
C2 S1 C3 93.0(4) . .
C8 S2 C9 95.9(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O8 1.246(11) .
C1 O7 1.283(10) .
C1 C2 1.540(12) .
C2 C6 1.392(11) .
C2 S1 1.668(8) .
C3 C5 1.362(11) .
C3 C4 1.448(11) .
C3 S1 1.676(9) .
C4 O3 1.269(10) .
C4 O4 1.271(10) .
C5 C6 1.449(12) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 O6 1.251(16) .
C7 O5 1.295(17) .
C7 C8 1.439(17) .
C8 C12 1.358(19) .
C8 S2 1.664(13) .
C9 C11 1.391(16) .
C9 C10 1.435(15) .
C9 S2 1.698(12) .
C10 O2 1.179(14) .
C10 O1 1.355(14) .
C11 C12 1.45(2) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.359(14) .
C13 N1 1.385(13) .
C13 H13 0.9300 .
C14 N3 1.368(13) .
C14 H14 0.9300 .
C15 C16 1.295(10) .
C15 N4 1.338(10) .
C15 H15 0.9300 .
C16 N6 1.343(9) .
C16 H16 0.9300 .
C17 N7 1.283(11) .
C17 C17 1.431(18) 6
C17 H17 0.9300 .
C18 C18 1.299(15) 6
C18 N10 1.374(9) .
C18 H18 0.9300 .
C19 O10 1.099(11) .
C19 O9 1.216(11) .
C19 C20 1.771(13) .
C19 Zn3 2.252(10) .
C20 C21 1.286(13) .
C20 C25 1.313(13) .
C21 C22 1.495(13) .
C21 H21 0.9300 .
C22 C23 1.347(13) .
C22 H22 0.9300 .
C23 C24 1.332(13) .
C23 C27 1.524(13) .
C24 C25 1.454(13) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C27 1.387(11) .
C26 C27 1.387(11) 6_565
C26 H26 0.9300 .
C27 C28 1.428(11) .
C28 C29 1.368(11) .
C28 H28 0.9300 .
C29 C28 1.368(11) 6_565
C29 C30 1.54(2) .
C30 C48 1.419(19) 8_455
C30 C48 1.419(19) 3_455
C31 O14 1.161(9) .
C31 O14 1.161(9) 6
C31 C32 1.690(19) .
C31 Zn1 2.305(15) .
C32 C33 1.233(16) .
C32 C33 1.233(16) 6
C33 C34 1.589(18) .
C33 H33 0.9300 .
C34 C35 1.273(15) .
C34 H34 0.9300 .
C35 C34 1.273(15) 6
C35 C36 1.528(18) .
C36 C37 1.378(11) 6
C36 C37 1.378(11) .
C37 C38 1.424(13) .
C37 H37 0.9300 .
C38 C39 1.391(13) .
C38 C40 1.486(14) .
C39 C38 1.391(13) 6
C39 H39 0.9300 .
C40 C41 1.369(15) .
C40 C43 1.420(16) .
C41 C42 1.520(16) .
C41 H41 0.9300 .
C42 C50 1.249(15) 8_454
C42 H42 0.9300 .
C43 C44 1.477(17) .
C43 H43 0.9300 .
C44 C50 1.426(16) 8_454
C44 H44 0.9300 .
C45 O13 1.006(13) 6
C45 O13 1.006(13) .
C45 C46 1.69(2) .
C45 Zn5 2.331(10) .
C46 C47 1.23(2) 6
C46 C47 1.23(2) .
C47 C48 1.55(2) .
C47 C47 1.97(4) 6
C47 H47 0.9300 .
C48 C30 1.419(19) 3_545
C48 H48 0.9300 .
C49 O11 1.005(15) .
C49 O12 1.161(16) .
C49 C50 1.548(9) .
C49 Zn6 2.321(8) .
C50 C42 1.249(16) 8_556
C50 C44 1.426(16) 8_556
N1 N2 1.333(10) .
N1 Zn6 1.920(10) .
N2 N3 1.340(9) .
N2 Zn4 2.200(8) .
N3 Zn5 2.018(9) .
N4 N5 1.343(7) .
N4 Zn1 1.996(7) .
N5 N6 1.326(7) .
N5 Zn2 2.143(7) .
N6 Zn3 2.032(7) .
N7 N8 1.368(8) .
N7 Zn6 1.992(9) .
N8 N7 1.368(8) 6
N8 Zn4 2.187(11) .
N9 N10 1.328(8) 6
N9 N10 1.328(8) .
N9 Zn2 2.113(11) .
N10 Zn3 2.020(6) .
O1 Zn1 1.977(9) .
O2 Zn2 2.004(8) .
O3 Zn2 2.098(6) .
O4 Zn3 1.946(6) .
O5 Zn5 1.918(9) .
O6 Zn4 2.091(9) .
O7 Zn4 2.059(6) .
O8 Zn6 1.915(6) .
O9 Zn3 2.386(8) .
O10 Zn3 2.105(8) .
O11 Zn6 2.064(9) .
O12 Zn6 2.423(11) .
O13 O13 1.82(2) 6
O13 Zn5 2.164(11) .
O14 Zn1 2.224(9) .
Zn1 N4 1.996(7) 6
Zn1 O14 2.224(9) 6
Zn2 O3 2.098(6) 6
Zn2 N5 2.143(7) 6
Zn4 O7 2.059(6) 6
Zn4 N2 2.200(8) 6
Zn5 N3 2.018(9) 6
Zn5 O13 2.164(11) 6
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_4
O8 C1 C2 C6 1.5(14) . .
O7 C1 C2 C6 -177.8(8) . .
O8 C1 C2 S1 -179.0(7) . .
O7 C1 C2 S1 1.7(12) . .
C5 C3 C4 O3 178.3(9) . .
S1 C3 C4 O3 8.6(12) . .
C5 C3 C4 O4 -13.3(15) . .
S1 C3 C4 O4 177.0(7) . .
C4 C3 C5 C6 -175.6(9) . .
S1 C3 C5 C6 -5.0(11) . .
C1 C2 C6 C5 179.6(8) . .
S1 C2 C6 C5 0.1(11) . .
C3 C5 C6 C2 3.2(12) . .
O6 C7 C8 C12 180.000(6) . .
O5 C7 C8 C12 0.000(7) . .
O6 C7 C8 S2 0.000(6) . .
O5 C7 C8 S2 180.000(4) . .
C11 C9 C10 O2 180.000(3) . .
S2 C9 C10 O2 0.000(6) . .
C11 C9 C10 O1 0.000(4) . .
S2 C9 C10 O1 180.000(2) . .
C10 C9 C11 C12 180.000(7) . .
S2 C9 C11 C12 0.000(7) . .
C7 C8 C12 C11 180.000(5) . .
S2 C8 C12 C11 0.000(3) . .
C9 C11 C12 C8 0.000(5) . .
N1 C13 C14 N3 -3.3(14) . .
N4 C15 C16 N6 2.6(10) . .
O10 C19 C20 C21 4.3(15) . .
O9 C19 C20 C21 -179.0(11) . .
Zn3 C19 C20 C21 70(10) . .
O10 C19 C20 C25 -177.6(11) . .
O9 C19 C20 C25 -1.0(14) . .
Zn3 C19 C20 C25 -112(10) . .
C25 C20 C21 C22 3.7(19) . .
C19 C20 C21 C22 -178.1(9) . .
C20 C21 C22 C23 -2.6(18) . .
C21 C22 C23 C24 4.5(18) . .
C21 C22 C23 C27 170.8(9) . .
C22 C23 C24 C25 -7.1(18) . .
C27 C23 C24 C25 -173.2(9) . .
C21 C20 C25 C24 -6.4(18) . .
C19 C20 C25 C24 175.6(9) . .
C23 C24 C25 C20 8.1(18) . .
C27 C26 C27 C28 8(2) 6_565 .
C27 C26 C27 C23 -179.1(8) 6_565 .
C24 C23 C27 C26 142.1(12) . .
C22 C23 C27 C26 -25.1(17) . .
C24 C23 C27 C28 -45.2(15) . .
C22 C23 C27 C28 147.6(10) . .
C26 C27 C28 C29 -0.4(17) . .
C23 C27 C28 C29 -173.4(11) . .
C27 C28 C29 C28 -7(2) . 6_565
C27 C28 C29 C30 -175.4(12) . .
C28 C29 C30 C48 -27(2) . 8_455
C28 C29 C30 C48 165.2(16) 6_565 8_455
C28 C29 C30 C48 -165.2(16) . 3_455
C28 C29 C30 C48 27(2) 6_565 3_455
O14 C31 C32 C33 -171.0(18) . .
O14 C31 C32 C33 11(2) 6 .
Zn1 C31 C32 C33 -80.0(17) . .
O14 C31 C32 C33 -11(2) . 6
O14 C31 C32 C33 171.0(18) 6 6
Zn1 C31 C32 C33 80.0(17) . 6
C33 C32 C33 C34 14(4) 6 .
C31 C32 C33 C34 174.6(12) . .
C32 C33 C34 C35 3(3) . .
C33 C34 C35 C34 -21(3) . 6
C33 C34 C35 C36 179.2(12) . .
C34 C35 C36 C37 -12(2) . 6
C34 C35 C36 C37 -171.9(15) 6 6
C34 C35 C36 C37 171.9(15) . .
C34 C35 C36 C37 12(2) 6 .
C37 C36 C37 C38 5(2) 6 .
C35 C36 C37 C38 -178.9(12) . .
C36 C37 C38 C39 -2(2) . .
C36 C37 C38 C40 177.8(12) . .
C37 C38 C39 C38 -2(3) . 6
C40 C38 C39 C38 178.8(10) . 6
C39 C38 C40 C41 -30(2) . .
C37 C38 C40 C41 150.6(12) . .
C39 C38 C40 C43 137.4(15) . .
C37 C38 C40 C43 -42.1(18) . .
C43 C40 C41 C42 8(2) . .
C38 C40 C41 C42 174.8(11) . .
C40 C41 C42 C50 -2(3) . 8_454
C41 C40 C43 C44 -9(2) . .
C38 C40 C43 C44 -175.1(11) . .
C40 C43 C44 C50 3(3) . 8_454
O13 C45 C46 C47 -40(3) 6 6
O13 C45 C46 C47 172(2) . 6
Zn5 C45 C46 C47 -113.7(19) . 6
O13 C45 C46 C47 -172(2) 6 .
O13 C45 C46 C47 40(3) . .
Zn5 C45 C46 C47 113.7(19) . .
C47 C46 C47 C48 61(3) 6 .
C45 C46 C47 C48 -161.5(16) . .
C45 C46 C47 C47 138(3) . 6
C46 C47 C48 C30 -62(2) . 3_545
C47 C47 C48 C30 -30.2(14) 6 3_545
O11 C49 C50 C42 -12(3) . 8_556
O12 C49 C50 C42 -170.9(17) . 8_556
Zn6 C49 C50 C42 -49(6) . 8_556
O11 C49 C50 C44 167.9(16) . 8_556
O12 C49 C50 C44 9(2) . 8_556
Zn6 C49 C50 C44 131(4) . 8_556
C14 C13 N1 N2 1.9(12) . .
C14 C13 N1 Zn6 178.0(8) . .
C13 N1 N2 N3 0.0(12) . .
Zn6 N1 N2 N3 -176.4(6) . .
C13 N1 N2 Zn4 -179.2(6) . .
Zn6 N1 N2 Zn4 4.3(11) . .
N1 N2 N3 C14 -1.8(12) . .
Zn4 N2 N3 C14 177.4(6) . .
N1 N2 N3 Zn5 177.6(7) . .
Zn4 N2 N3 Zn5 -3.2(11) . .
C13 C14 N3 N2 3.0(12) . .
C13 C14 N3 Zn5 -176.4(8) . .
C16 C15 N4 N5 -1.9(10) . .
C16 C15 N4 Zn1 174.7(6) . .
C15 N4 N5 N6 0.4(8) . .
Zn1 N4 N5 N6 -176.8(5) . .
C15 N4 N5 Zn2 -178.8(5) . .
Zn1 N4 N5 Zn2 4.0(9) . .
N4 N5 N6 C16 1.1(9) . .
Zn2 N5 N6 C16 -179.7(5) . .
N4 N5 N6 Zn3 177.8(5) . .
Zn2 N5 N6 Zn3 -3.0(8) . .
C15 C16 N6 N5 -2.1(9) . .
C15 C16 N6 Zn3 -178.5(6) . .
C17 C17 N7 N8 -1.7(9) 6 .
C17 C17 N7 Zn6 -176.8(7) 6 .
C17 N7 N8 N7 2.9(15) . 6
Zn6 N7 N8 N7 178.7(4) . 6
C17 N7 N8 Zn4 176.4(7) . .
Zn6 N7 N8 Zn4 -7.8(13) . .
N10 N9 N10 C18 1.4(11) 6 .
Zn2 N9 N10 C18 -175.9(6) . .
N10 N9 N10 Zn3 -178.2(3) 6 .
Zn2 N9 N10 Zn3 4.4(10) . .
C18 C18 N10 N9 -0.9(7) 6 .
C18 C18 N10 Zn3 178.8(4) 6 .
O2 C10 O1 Zn1 0.000(3) . .
C9 C10 O1 Zn1 180.000(2) . .
O1 C10 O2 Zn2 0.000(8) . .
C9 C10 O2 Zn2 180.000(6) . .
O4 C4 O3 Zn2 13(2) . .
C3 C4 O3 Zn2 -178.7(9) . .
O3 C4 O4 Zn3 -9.4(13) . .
C3 C4 O4 Zn3 -177.3(6) . .
O6 C7 O5 Zn5 0.000(8) . .
C8 C7 O5 Zn5 180.000(3) . .
O5 C7 O6 Zn4 0.000(5) . .
C8 C7 O6 Zn4 180.000(3) . .
O8 C1 O7 Zn4 2(2) . .
C2 C1 O7 Zn4 -178.7(8) . .
O7 C1 O8 Zn6 1.1(15) . .
C2 C1 O8 Zn6 -178.0(6) . .
O10 C19 O9 Zn3 -2(2) . .
C20 C19 O9 Zn3 -175.4(6) . .
O9 C19 O10 Zn3 2(2) . .
C20 C19 O10 Zn3 175.2(6) . .
O12 C49 O11 Zn6 -23(3) . .
C50 C49 O11 Zn6 -169.7(9) . .
O11 C49 O12 Zn6 20(3) . .
C50 C49 O12 Zn6 166.8(12) . .
C46 C45 O13 O13 140(5) . 6
Zn5 C45 O13 O13 -31(4) . 6
O13 C45 O13 Zn5 31(4) 6 .
C46 C45 O13 Zn5 170.7(16) . .
O14 C31 O14 Zn1 -4(3) 6 .
C32 C31 O14 Zn1 178.6(11) . .
C10 O1 Zn1 N4 -53.5(3) . 6
C10 O1 Zn1 N4 53.5(3) . .
C10 O1 Zn1 O14 -148.8(2) . 6
C10 O1 Zn1 O14 148.8(2) . .
C10 O1 Zn1 C31 180.000(2) . .
C15 N4 Zn1 O1 113.7(8) . .
N5 N4 Zn1 O1 -70.2(6) . .
C15 N4 Zn1 N4 -133.6(7) . 6
N5 N4 Zn1 N4 42.4(7) . 6
C15 N4 Zn1 O14 -33.2(11) . 6
N5 N4 Zn1 O14 142.9(6) . 6
C15 N4 Zn1 O14 5.7(8) . .
N5 N4 Zn1 O14 -178.3(6) . .
C15 N4 Zn1 C31 -10.4(10) . .
N5 N4 Zn1 C31 165.7(6) . .
C31 O14 Zn1 O1 101.8(10) . .
C31 O14 Zn1 N4 -45.3(12) . 6
C31 O14 Zn1 N4 -149.5(10) . .
C31 O14 Zn1 O14 1.6(11) . 6
O14 C31 Zn1 O1 -88.6(9) . .
O14 C31 Zn1 O1 88.6(9) 6 .
C32 C31 Zn1 O1 180.00(6) . .
O14 C31 Zn1 N4 148.7(8) . 6
O14 C31 Zn1 N4 -34.0(11) 6 6
C32 C31 Zn1 N4 57.3(3) . 6
O14 C31 Zn1 N4 34.0(11) . .
O14 C31 Zn1 N4 -148.7(8) 6 .
C32 C31 Zn1 N4 -57.3(3) . .
O14 C31 Zn1 O14 -177.3(19) . 6
C32 C31 Zn1 O14 91.4(9) . 6
O14 C31 Zn1 O14 177.3(19) 6 .
C32 C31 Zn1 O14 -91.4(10) . .
C10 O2 Zn2 O3 -136.36(14) . .
C10 O2 Zn2 O3 136.36(14) . 6
C10 O2 Zn2 N9 180.00(5) . .
C10 O2 Zn2 N5 45.4(2) . 6
C10 O2 Zn2 N5 -45.4(2) . .
C4 O3 Zn2 O2 129.2(15) . .
C4 O3 Zn2 O3 -142.9(14) . 6
C4 O3 Zn2 N9 -52.3(15) . .
C4 O3 Zn2 N5 175(100) . 6
C4 O3 Zn2 N5 38.7(15) . .
N10 N9 Zn2 O2 -88.5(8) 6 .
N10 N9 Zn2 O2 88.5(8) . .
N10 N9 Zn2 O3 -132.1(8) 6 .
N10 N9 Zn2 O3 44.8(8) . .
N10 N9 Zn2 O3 -44.8(8) 6 6
N10 N9 Zn2 O3 132.1(8) . 6
N10 N9 Zn2 N5 46.2(8) 6 6
N10 N9 Zn2 N5 -136.9(8) . 6
N10 N9 Zn2 N5 136.9(8) 6 .
N10 N9 Zn2 N5 -46.2(8) . .
N6 N5 Zn2 O2 -133.6(6) . .
N4 N5 Zn2 O2 45.5(6) . .
N6 N5 Zn2 O3 -45.8(6) . .
N4 N5 Zn2 O3 133.3(6) . .
N6 N5 Zn2 O3 -88(7) . 6
N4 N5 Zn2 O3 91(7) . 6
N6 N5 Zn2 N9 44.9(6) . .
N4 N5 Zn2 N9 -136.0(6) . .
N6 N5 Zn2 N5 135.9(5) . 6
N4 N5 Zn2 N5 -45.1(7) . 6
C4 O4 Zn3 N10 58.0(8) . .
C4 O4 Zn3 N6 -47.1(8) . .
C4 O4 Zn3 O10 -144.3(7) . .
C4 O4 Zn3 C19 -174.5(7) . .
C4 O4 Zn3 O9 154.5(7) . .
N9 N10 Zn3 O4 -70.5(7) . .
C18 N10 Zn3 O4 109.9(7) . .
N9 N10 Zn3 N6 42.2(7) . .
C18 N10 Zn3 N6 -137.4(7) . .
N9 N10 Zn3 O10 144.2(7) . .
C18 N10 Zn3 O10 -35.4(9) . .
N9 N10 Zn3 C19 168.8(7) . .
C18 N10 Zn3 C19 -10.8(8) . .
N9 N10 Zn3 O9 -174.8(7) . .
C18 N10 Zn3 O9 5.6(7) . .
N5 N6 Zn3 O4 68.7(6) . .
C16 N6 Zn3 O4 -115.4(7) . .
N5 N6 Zn3 N10 -42.9(6) . .
C16 N6 Zn3 N10 133.1(7) . .
N5 N6 Zn3 O10 176.0(6) . .
C16 N6 Zn3 O10 -8.1(7) . .
N5 N6 Zn3 C19 -170.0(6) . .
C16 N6 Zn3 C19 5.9(8) . .
N5 N6 Zn3 O9 -146.7(6) . .
C16 N6 Zn3 O9 29.2(9) . .
C19 O10 Zn3 O4 -96.4(7) . .
C19 O10 Zn3 N10 49.3(9) . .
C19 O10 Zn3 N6 153.6(7) . .
C19 O10 Zn3 O9 -0.5(7) . .
O10 C19 Zn3 O4 92.3(7) . .
O9 C19 Zn3 O4 -86.9(6) . .
C20 C19 Zn3 O4 25(10) . .
O10 C19 Zn3 N10 -146.6(7) . .
O9 C19 Zn3 N10 34.2(7) . .
C20 C19 Zn3 N10 146(10) . .
O10 C19 Zn3 N6 -30.0(8) . .
O9 C19 Zn3 N6 150.9(6) . .
C20 C19 Zn3 N6 -97(10) . .
O9 C19 Zn3 O10 -179.2(12) . .
C20 C19 Zn3 O10 -67(10) . .
O10 C19 Zn3 O9 179.2(12) . .
C20 C19 Zn3 O9 112(10) . .
C19 O9 Zn3 O4 101.3(6) . .
C19 O9 Zn3 N10 -150.2(6) . .
C19 O9 Zn3 N6 -44.4(8) . .
C19 O9 Zn3 O10 0.5(7) . .
C1 O7 Zn4 O7 133.7(12) . 6
C1 O7 Zn4 O6 -138.1(13) . .
C1 O7 Zn4 N8 42.2(13) . .
C1 O7 Zn4 N2 155(6) . 6
C1 O7 Zn4 N2 -47.6(13) . .
C7 O6 Zn4 O7 136.42(16) . .
C7 O6 Zn4 O7 -136.42(16) . 6
C7 O6 Zn4 N8 180(25) . .
C7 O6 Zn4 N2 -46.7(3) . 6
C7 O6 Zn4 N2 46.7(3) . .
N7 N8 Zn4 O7 -42.7(9) . .
N7 N8 Zn4 O7 129.9(9) 6 .
N7 N8 Zn4 O7 -129.9(9) . 6
N7 N8 Zn4 O7 42.7(9) 6 6
N7 N8 Zn4 O6 -86(25) . .
N7 N8 Zn4 O6 86(25) 6 .
N7 N8 Zn4 N2 140.4(10) . 6
N7 N8 Zn4 N2 -47.0(10) 6 6
N7 N8 Zn4 N2 47.0(10) . .
N7 N8 Zn4 N2 -140.4(10) 6 .
N1 N2 Zn4 O7 46.1(7) . .
N3 N2 Zn4 O7 -133.1(7) . .
N1 N2 Zn4 O7 67(6) . 6
N3 N2 Zn4 O7 -112(6) . 6
N1 N2 Zn4 O6 134.2(7) . .
N3 N2 Zn4 O6 -45.0(7) . .
N1 N2 Zn4 N8 -45.4(7) . .
N3 N2 Zn4 N8 135.4(7) . .
N1 N2 Zn4 N2 -135.2(6) . 6
N3 N2 Zn4 N2 45.6(8) . 6
C7 O5 Zn5 N3 -53.5(3) . .
C7 O5 Zn5 N3 53.5(3) . 6
C7 O5 Zn5 O13 154.1(3) . 6
C7 O5 Zn5 O13 -154.1(3) . .
C7 O5 Zn5 C45 180.000(5) . .
N2 N3 Zn5 O5 70.7(8) . .
C14 N3 Zn5 O5 -110.1(10) . .
N2 N3 Zn5 N3 -42.9(10) . 6
C14 N3 Zn5 N3 136.4(9) . 6
N2 N3 Zn5 O13 -149.3(8) . 6
C14 N3 Zn5 O13 30.0(13) . 6
N2 N3 Zn5 O13 179.0(8) . .
C14 N3 Zn5 O13 -1.7(11) . .
N2 N3 Zn5 C45 -162.6(9) . .
C14 N3 Zn5 C45 16.6(12) . .
C45 O13 Zn5 O5 -111.3(19) . .
O13 O13 Zn5 O5 -97.5(2) 6 .
C45 O13 Zn5 N3 137.6(19) . .
O13 O13 Zn5 N3 151.5(3) 6 .
C45 O13 Zn5 N3 29(2) . 6
O13 O13 Zn5 N3 43.3(5) 6 6
C45 O13 Zn5 O13 -14(2) . 6
O13 O13 Zn5 C45 14(2) 6 .
O13 C45 Zn5 O5 -77.5(18) 6 .
O13 C45 Zn5 O5 77.5(18) . .
C46 C45 Zn5 O5 0.00(4) . .
O13 C45 Zn5 N3 158.2(16) 6 .
O13 C45 Zn5 N3 -47(2) . .
C46 C45 Zn5 N3 -124.3(4) . .
O13 C45 Zn5 N3 47(2) 6 6
O13 C45 Zn5 N3 -158.2(16) . 6
C46 C45 Zn5 N3 124.3(4) . 6
O13 C45 Zn5 O13 155(4) . 6
C46 C45 Zn5 O13 77.5(19) . 6
O13 C45 Zn5 O13 -155(4) 6 .
C46 C45 Zn5 O13 -77.5(19) . .
N2 N1 Zn6 O8 -71.4(9) . .
C13 N1 Zn6 O8 113.3(10) . .
N2 N1 Zn6 N7 42.6(9) . .
C13 N1 Zn6 N7 -132.6(10) . .
N2 N1 Zn6 O11 -179.6(8) . .
C13 N1 Zn6 O11 5.1(11) . .
N2 N1 Zn6 C49 164.8(8) . .
C13 N1 Zn6 C49 -10.4(12) . .
N2 N1 Zn6 O12 146.4(8) . .
C13 N1 Zn6 O12 -28.9(14) . .
C1 O8 Zn6 N1 52.3(8) . .
C1 O8 Zn6 N7 -57.4(8) . .
C1 O8 Zn6 O11 156.0(8) . .
C1 O8 Zn6 C49 -177.5(8) . .
C1 O8 Zn6 O12 -149.4(8) . .
C17 N7 Zn6 N1 134.5(11) . .
N8 N7 Zn6 N1 -40.0(9) . .
C17 N7 Zn6 O8 -110.5(10) . .
N8 N7 Zn6 O8 75.0(9) . .
C17 N7 Zn6 O11 21.9(13) . .
N8 N7 Zn6 O11 -152.6(8) . .
C17 N7 Zn6 C49 7.2(12) . .
N8 N7 Zn6 C49 -167.3(9) . .
C17 N7 Zn6 O12 -10.2(11) . .
N8 N7 Zn6 O12 175.3(9) . .
C49 O11 Zn6 N1 -147.2(12) . .
C49 O11 Zn6 O8 100.5(12) . .
C49 O11 Zn6 N7 -33.1(14) . .
C49 O11 Zn6 O12 8.3(11) . .
O11 C49 Zn6 N1 37.8(13) . .
O12 C49 Zn6 N1 -156.5(9) . .
C50 C49 Zn6 N1 79(5) . .
O11 C49 Zn6 O8 -86.9(12) . .
O12 C49 Zn6 O8 78.9(10) . .
C50 C49 Zn6 O8 -46(5) . .
O11 C49 Zn6 N7 155.0(11) . .
O12 C49 Zn6 N7 -39.3(11) . .
C50 C49 Zn6 N7 -164(5) . .
O12 C49 Zn6 O11 165.7(19) . .
C50 C49 Zn6 O11 41(4) . .
O11 C49 Zn6 O12 -165.7(19) . .
C50 C49 Zn6 O12 -125(5) . .
C49 O12 Zn6 N1 36.0(13) . .
C49 O12 Zn6 O8 -108.0(10) . .
C49 O12 Zn6 N7 143.9(10) . .
C49 O12 Zn6 O11 -7.6(10) . .
C6 C2 S1 C3 -2.5(7) . .
C1 C2 S1 C3 178.0(8) . .
C5 C3 S1 C2 4.3(8) . .
C4 C3 S1 C2 175.3(8) . .
C12 C8 S2 C9 0.000(5) . .
C7 C8 S2 C9 180.000(5) . .
C11 C9 S2 C8 0.000(2) . .
C10 C9 S2 C8 180.000(2) . .
