#------------------------------------------------------------------------------
#$Date: 2019-11-25 11:04:17 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240723 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/01/4130175.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_4130175
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         'C76 H58 N22 O24 S3 Zn8'
_chemical_formula_sum            'C76 H58 N22 O24 S3 Zn8'
_chemical_formula_weight         2282.58
_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                90.000(5)
_cell_angle_beta                 121.613(2)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   34.858(5)
_cell_length_b                   38.935(5)
_cell_length_c                   19.106(3)
_cell_measurement_temperature    293(2)
_cell_volume                     22083(6)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0979
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            78804
_diffrn_reflns_theta_full        25.62
_diffrn_reflns_theta_max         25.62
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_T_max  0.8379
_exptl_absorpt_correction_T_min  0.8033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4592
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         20934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0322P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                9801
_reflns_number_total             20934
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja6b01093_si_002.cif
_cod_data_source_block           TPMOF-5
_cod_original_cell_volume        22083(5)
_cod_original_sg_symbol_Hall     -C2y
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4130175
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 0.3717(2) 0.16725(14) 1.2051(3) 0.1197(18) Uani 1 1 d .
H1 H 0.3659 0.1781 1.2420 0.144 Uiso 1 1 calc R
C2 C 0.41151(19) 0.16749(12) 1.2083(3) 0.1149(17) Uani 1 1 d .
H2 H 0.4379 0.1784 1.2477 0.138 Uiso 1 1 calc R
C3 C 0.41437(14) 0.16248(10) 0.9275(3) 0.0849(13) Uani 1 1 d .
H3 H 0.4415 0.1717 0.9378 0.102 Uiso 1 1 calc R
C4 C 0.37528(15) 0.16338(10) 0.8557(3) 0.0800(12) Uani 1 1 d .
H4 H 0.3706 0.1736 0.8079 0.096 Uiso 1 1 calc R
C5 C 0.21842(16) 0.16900(13) 0.8440(3) 0.1155(17) Uani 1 1 d .
H5 H 0.1986 0.1805 0.7955 0.139 Uiso 1 1 calc R
C6 C 0.21688(17) 0.16842(13) 0.9145(3) 0.1246(19) Uani 1 1 d .
H6 H 0.1955 0.1789 0.9224 0.150 Uiso 1 1 calc R
C7 C 0.18831(12) 0.22177(9) 1.2893(2) 0.0608(10) Uani 1 1 d .
C8 C 0.19289(13) 0.18753(10) 1.2802(2) 0.0861(13) Uani 1 1 d .
H8 H 0.1835 0.1715 1.3043 0.103 Uiso 1 1 calc R
C9 C 0.21182(14) 0.17624(10) 1.2344(3) 0.0885(13) Uani 1 1 d .
H9 H 0.2150 0.1529 1.2284 0.106 Uiso 1 1 calc R
C10 C 0.22543(12) 0.20020(11) 1.1987(2) 0.0695(11) Uani 1 1 d .
C11 C 0.22022(13) 0.23435(10) 1.2074(2) 0.0755(12) Uani 1 1 d .
H11 H 0.2291 0.2505 1.1829 0.091 Uiso 1 1 calc R
C12 C 0.20184(13) 0.24496(9) 1.2525(2) 0.0746(12) Uani 1 1 d .
H12 H 0.1985 0.2683 1.2580 0.090 Uiso 1 1 calc R
C13 C 0.24708(15) 0.18707(14) 1.1519(3) 0.0872(14) Uani 1 1 d .
C14 C 0.63225(13) 0.24434(9) 1.2992(2) 0.0637(10) Uani 1 1 d .
C15 C 0.59962(13) 0.24673(9) 1.2161(2) 0.0755(11) Uani 1 1 d .
H15 H 0.6019 0.2633 1.1834 0.091 Uiso 1 1 calc R
C16 C 0.56271(13) 0.22351(12) 1.1816(3) 0.0876(14) Uani 1 1 d .
H16 H 0.5408 0.2250 1.1260 0.105 Uiso 1 1 calc R
C17 C 0.55875(15) 0.19845(11) 1.2302(3) 0.0798(13) Uani 1 1 d .
C18 C 0.58952(16) 0.19777(11) 1.3089(3) 0.0923(14) Uani 1 1 d .
H18 H 0.5864 0.1821 1.3424 0.111 Uiso 1 1 calc R
C19 C 0.62655(13) 0.21968(10) 1.3442(2) 0.0808(12) Uani 1 1 d .
H19 H 0.6481 0.2175 1.3998 0.097 Uiso 1 1 calc R
C20 C 0.51816(19) 0.17497(13) 1.1878(4) 0.0954(16) Uani 1 1 d .
C21 C 0.18460(14) 0.21830(9) 0.4132(2) 0.0652(11) Uani 1 1 d .
C22 C 0.22908(14) 0.21078(9) 0.4656(2) 0.0759(12) Uani 1 1 d .
H22 H 0.2496 0.2160 0.4501 0.091 Uiso 1 1 calc R
C23 C 0.24424(14) 0.19561(10) 0.5407(2) 0.0784(12) Uani 1 1 d .
H23 H 0.2747 0.1906 0.5752 0.094 Uiso 1 1 calc R
C24 C 0.21456(18) 0.18785(10) 0.5645(3) 0.0802(13) Uani 1 1 d .
C25 C 0.17023(17) 0.19504(11) 0.5130(3) 0.1011(15) Uani 1 1 d .
H25 H 0.1498 0.1897 0.5287 0.121 Uiso 1 1 calc R
C26 C 0.15507(14) 0.21022(11) 0.4377(2) 0.0894(14) Uani 1 1 d .
H26 H 0.1246 0.2150 0.4032 0.107 Uiso 1 1 calc R
C27 C 0.2328(2) 0.17042(11) 0.6484(3) 0.0898(15) Uani 1 1 d .
C28 C 0.25253(18) 0.01814(10) 1.1127(3) 0.144(2) Uani 1 1 d .
H28 H 0.2375 0.0315 1.1312 0.173 Uiso 1 1 calc R
C29 C 0.27729(13) 0.03132(9) 1.0821(2) 0.0729(11) Uani 1 1 d .
C30 C 0.28459(14) 0.06778(10) 1.0720(2) 0.0676(11) Uani 1 1 d .
C31 C 0.48780(12) 0.01792(8) 1.1586(2) 0.0969(14) Uani 1 1 d .
H31 H 0.5136 0.0312 1.1888 0.116 Uiso 1 1 calc R
C32 C 0.44560(11) 0.03139(7) 1.1091(2) 0.0575(10) Uani 1 1 d .
C33 C 0.43135(14) 0.06766(9) 1.0924(2) 0.0564(9) Uani 1 1 d .
C34 C 0.25751(14) 0.01794(8) 0.7126(2) 0.1042(16) Uani 1 1 d .
H34 H 0.2444 0.0311 0.6649 0.125 Uiso 1 1 calc R
C35 C 0.27858(11) 0.03162(8) 0.78936(19) 0.0524(9) Uani 1 1 d .
C36 C 0.28455(11) 0.06798(9) 0.8136(3) 0.0566(9) Uani 1 1 d .
N1 N 0.34210(11) 0.14865(8) 1.1394(2) 0.0738(9) Uani 1 1 d .
N2 N 0.36426(11) 0.13820(6) 1.10303(16) 0.0563(7) Uani 1 1 d .
N3 N 0.40591(11) 0.14911(8) 1.1438(2) 0.0727(9) Uani 1 1 d .
N4 N 0.40801(10) 0.14597(7) 0.98244(17) 0.0650(8) Uani 1 1 d .
N5 N 0.36487(10) 0.13693(6) 0.94230(17) 0.0554(7) Uani 1 1 d .
N6 N 0.34404(9) 0.14719(7) 0.86376(17) 0.0594(8) Uani 1 1 d .
N7 N 0.25353(10) 0.15009(8) 0.85795(19) 0.0699(9) Uani 1 1 d .
N8 N 0.27438(9) 0.13853(7) 0.93445(18) 0.0568(7) Uani 1 1 d .
N9 N 0.25259(12) 0.14965(8) 0.96991(19) 0.0795(10) Uani 1 1 d .
N10 N 0.16880(10) 0.23270(8) 1.33514(18) 0.0751(9) Uani 1 1 d .
O1 O 0.24932(11) 0.15561(8) 1.14690(19) 0.1131(11) Uani 1 1 d .
O2 O 0.26040(14) 0.20774(10) 1.1220(2) 0.1519(16) Uani 1 1 d .
O3 O 0.51113(12) 0.15755(10) 1.2353(3) 0.1482(15) Uani 1 1 d .
O4 O 0.49496(11) 0.17359(10) 1.1149(2) 0.1299(14) Uani 1 1 d .
O5 O 0.27248(12) 0.16454(7) 0.69176(16) 0.1069(12) Uani 1 1 d .
O6 O 0.20447(14) 0.16196(10) 0.6667(2) 0.1372(14) Uani 1 1 d .
O7 O 0.26825(10) 0.08995(7) 1.09797(18) 0.1009(10) Uani 1 1 d .
O8 O 0.30680(8) 0.07365(5) 1.03979(14) 0.0669(7) Uani 1 1 d .
O9 O 0.39126(8) 0.07435(5) 1.04770(14) 0.0618(6) Uani 1 1 d .
O10 O 0.46269(8) 0.08949(6) 1.12522(15) 0.0807(8) Uani 1 1 d .
O11 O 0.30587(7) 0.07436(5) 0.88915(14) 0.0592(6) Uani 1 1 d .
O12 O 0.26848(8) 0.09015(6) 0.75660(14) 0.0805(8) Uani 1 1 d .
Zn1 Zn 0.334249(12) 0.105938(9) 0.99281(2) 0.04706(11) Uani 1 1 d .
Zn2 Zn 0.276485(16) 0.139082(11) 1.08951(3) 0.07306(15) Uani 1 1 d .
Zn3 Zn 0.449322(14) 0.138667(10) 1.10585(2) 0.06548(14) Uani 1 1 d .
Zn4 Zn 0.276994(13) 0.138712(10) 0.78423(2) 0.05747(12) Uani 1 1 d .
S1 S 0.29875(4) 0.0000 1.05212(8) 0.0577(4) Uani 1 2 d S
S2 S 0.40567(4) 0.0000 1.06204(7) 0.0520(3) Uani 1 2 d S
S3 S 0.29884(4) 0.0000 0.86219(7) 0.0514(3) 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
N1 C1 C2 108.2(4) . .
N3 C2 C1 107.5(4) . .
C4 C3 N4 108.5(4) . .
C3 C4 N6 109.0(4) . .
N7 C5 C6 107.4(4) . .
N9 C6 C5 106.5(4) . .
C8 C7 C12 118.9(3) . .
C8 C7 N10 119.7(4) . .
C12 C7 N10 121.4(3) . .
C7 C8 C9 120.4(4) . .
C10 C9 C8 119.3(4) . .
C11 C10 C9 119.8(3) . .
C11 C10 C13 122.4(4) . .
C9 C10 C13 117.8(4) . .
C10 C11 C12 120.3(4) . .
C7 C12 C11 121.4(3) . .
O2 C13 O1 124.6(4) . .
O2 C13 C10 118.8(5) . .
O1 C13 C10 116.6(4) . .
C19 C14 C15 117.5(3) . .
C19 C14 N10 122.1(4) . 8
C15 C14 N10 120.4(3) . 8
C14 C15 C16 119.1(4) . .
C17 C16 C15 121.1(4) . .
C18 C17 C16 117.9(4) . .
C18 C17 C20 125.0(5) . .
C16 C17 C20 117.1(5) . .
C17 C18 C19 122.4(4) . .
C14 C19 C18 121.9(4) . .
O4 C20 O3 123.4(6) . .
O4 C20 C17 121.6(5) . .
O3 C20 C17 115.0(5) . .
O4 C20 Zn3 53.3(3) . .
O3 C20 Zn3 70.2(3) . .
C17 C20 Zn3 174.8(5) . .
C22 C21 C26 117.9(4) . .
C22 C21 N10 121.6(4) . 1_554
C26 C21 N10 120.4(4) . 1_554
C21 C22 C23 121.6(4) . .
C24 C23 C22 120.0(4) . .
C25 C24 C23 119.1(4) . .
C25 C24 C27 122.7(5) . .
C23 C24 C27 118.2(5) . .
C24 C25 C26 120.9(4) . .
C21 C26 C25 120.5(4) . .
O5 C27 O6 123.1(5) . .
O5 C27 C24 120.0(5) . .
O6 C27 C24 116.8(5) . .
O5 C27 Zn4 48.8(3) . .
O6 C27 Zn4 74.4(3) . .
C24 C27 Zn4 168.1(4) . .
C29 C28 C28 112.0(2) . 6
C28 C29 C30 127.4(3) . .
C28 C29 S1 111.5(3) . .
C30 C29 S1 121.1(3) . .
O8 C30 O7 126.5(4) . .
O8 C30 C29 116.1(4) . .
O7 C30 C29 117.4(4) . .
C32 C31 C31 112.52(18) . 6
C31 C32 C33 129.3(3) . .
C31 C32 S2 111.9(2) . .
C33 C32 S2 118.8(3) . .
O9 C33 O10 125.3(3) . .
O9 C33 C32 119.1(3) . .
O10 C33 C32 115.6(3) . .
C35 C34 C34 113.09(18) . 6
C34 C35 C36 128.7(3) . .
C34 C35 S3 110.8(2) . .
C36 C35 S3 120.5(3) . .
O11 C36 O12 125.6(3) . .
O11 C36 C35 117.0(3) . .
O12 C36 C35 117.3(3) . .
C1 N1 N2 106.1(4) . .
C1 N1 Zn2 132.3(4) . .
N2 N1 Zn2 121.4(3) . .
N3 N2 N1 110.6(3) . .
N3 N2 Zn1 125.5(3) . .
N1 N2 Zn1 123.8(3) . .
N2 N3 C2 107.6(4) . .
N2 N3 Zn3 121.6(3) . .
C2 N3 Zn3 130.8(4) . .
N5 N4 C3 106.0(3) . .
N5 N4 Zn3 122.0(2) . .
C3 N4 Zn3 131.6(3) . .
N4 N5 N6 110.6(3) . .
N4 N5 Zn1 124.7(2) . .
N6 N5 Zn1 124.5(2) . .
C4 N6 N5 105.9(3) . .
C4 N6 Zn4 132.6(3) . .
N5 N6 Zn4 121.5(2) . .
N8 N7 C5 108.9(3) . .
N8 N7 Zn4 120.5(2) . .
C5 N7 Zn4 130.5(3) . .
N7 N8 N9 108.8(3) . .
N7 N8 Zn1 125.9(2) . .
N9 N8 Zn1 125.3(2) . .
N8 N9 C6 108.4(3) . .
N8 N9 Zn2 120.2(3) . .
C6 N9 Zn2 131.3(3) . .
C21 N10 C14 121.5(3) 1_556 8_455
C21 N10 C7 118.9(3) 1_556 .
C14 N10 C7 119.4(3) 8_455 .
C13 O1 Zn2 116.9(3) . .
C20 O3 Zn3 80.2(4) . .
C20 O4 Zn3 98.7(4) . .
C27 O5 Zn4 103.8(4) . .
C30 O7 Zn2 121.2(2) . .
C30 O8 Zn1 152.7(2) . .
C33 O9 Zn1 155.7(2) . .
C33 O10 Zn3 120.4(2) . .
C36 O11 Zn1 155.3(2) . .
C36 O12 Zn4 119.6(2) . .
O8 Zn1 O11 87.50(9) . .
O8 Zn1 O9 87.64(9) . .
O11 Zn1 O9 89.01(8) . .
O8 Zn1 N5 176.35(9) . .
O11 Zn1 N5 90.26(9) . .
O9 Zn1 N5 89.45(10) . .
O8 Zn1 N8 92.26(10) . .
O11 Zn1 N8 90.40(9) . .
O9 Zn1 N8 179.40(11) . .
N5 Zn1 N8 90.63(11) . .
O8 Zn1 N2 91.61(10) . .
O11 Zn1 N2 178.91(9) . .
O9 Zn1 N2 90.32(10) . .
N5 Zn1 N2 90.59(11) . .
N8 Zn1 N2 90.27(11) . .
O1 Zn2 O7 98.33(13) . .
O1 Zn2 N1 117.00(14) . .
O7 Zn2 N1 108.92(12) . .
O1 Zn2 N9 123.31(14) . .
O7 Zn2 N9 107.54(13) . .
N1 Zn2 N9 101.04(14) . .
O10 Zn3 O4 122.69(13) . .
O10 Zn3 N3 106.01(11) . .
O4 Zn3 N3 122.17(14) . .
O10 Zn3 N4 107.97(11) . .
O4 Zn3 N4 92.99(15) . .
N3 Zn3 N4 100.28(13) . .
O10 Zn3 O3 96.26(12) . .
O4 Zn3 O3 57.62(13) . .
N3 Zn3 O3 90.30(14) . .
N4 Zn3 O3 149.44(14) . .
O10 Zn3 C20 112.23(15) . .
O4 Zn3 C20 28.02(14) . .
N3 Zn3 C20 108.21(15) . .
N4 Zn3 C20 120.61(18) . .
O3 Zn3 C20 29.60(13) . .
O12 Zn4 O5 108.94(11) . .
O12 Zn4 N7 110.10(12) . .
O5 Zn4 N7 130.19(14) . .
O12 Zn4 N6 108.19(11) . .
O5 Zn4 N6 96.17(13) . .
N7 Zn4 N6 99.80(12) . .
O12 Zn4 C27 105.72(12) . .
O5 Zn4 C27 27.43(15) . .
N7 Zn4 C27 110.93(16) . .
N6 Zn4 C27 121.82(17) . .
C29 S1 C29 93.0(3) 6 .
C32 S2 C32 91.2(2) . 6
C35 S3 C35 92.2(2) 6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.344(5) .
C1 C2 1.356(6) .
C2 N3 1.346(5) .
C3 C4 1.334(4) .
C3 N4 1.345(4) .
C4 N6 1.335(4) .
C5 N7 1.330(4) .
C5 C6 1.376(5) .
C6 N9 1.350(5) .
C7 C8 1.364(5) .
C7 C12 1.372(4) .
C7 N10 1.427(4) .
C8 C9 1.415(5) .
C9 C10 1.378(5) .
C10 C11 1.364(5) .
C10 C13 1.529(5) .
C11 C12 1.378(4) .
C13 O2 1.211(5) .
C13 O1 1.234(5) .
C14 C19 1.371(4) .
C14 C15 1.389(5) .
C14 N10 1.406(4) 8
C15 C16 1.421(5) .
C16 C17 1.401(5) .
C17 C18 1.313(5) .
C17 C20 1.514(6) .
C18 C19 1.391(5) .
C20 O4 1.190(5) .
C20 O3 1.255(5) .
C20 Zn3 2.504(6) .
C21 C22 1.365(4) .
C21 C26 1.372(5) .
C21 N10 1.408(4) 1_554
C22 C23 1.376(4) .
C23 C24 1.365(5) .
C24 C25 1.357(5) .
C24 C27 1.537(6) .
C25 C26 1.379(5) .
C27 O5 1.204(5) .
C27 O6 1.253(5) .
C27 Zn4 2.538(5) .
C28 C29 1.370(4) .
C28 C28 1.412(8) 6
C29 C30 1.473(5) .
C29 S1 1.681(3) .
C30 O8 1.236(4) .
C30 O7 1.270(4) .
C31 C32 1.369(4) .
C31 C31 1.396(7) 6
C32 C33 1.475(4) .
C32 S2 1.711(3) .
C33 O9 1.224(4) .
C33 O10 1.261(4) .
C34 C35 1.358(4) .
C34 C34 1.397(6) 6
C35 C36 1.470(4) .
C35 S3 1.709(3) .
C36 O11 1.254(4) .
C36 O12 1.268(4) .
N1 N2 1.345(3) .
N1 Zn2 1.998(3) .
N2 N3 1.307(3) .
N2 Zn1 2.190(3) .
N3 Zn3 2.033(3) .
N4 N5 1.328(3) .
N4 Zn3 2.038(3) .
N5 N6 1.340(3) .
N5 Zn1 2.146(3) .
N6 Zn4 2.039(3) .
N7 N8 1.324(3) .
N7 Zn4 2.014(3) .
N8 N9 1.328(3) .
N8 Zn1 2.184(3) .
N9 Zn2 2.022(3) .
N10 C21 1.408(4) 1_556
N10 C14 1.406(4) 8_455
O1 Zn2 1.898(3) .
O3 Zn3 2.390(4) .
O4 Zn3 2.030(3) .
O5 Zn4 1.966(3) .
O7 Zn2 1.954(3) .
O8 Zn1 2.050(2) .
O9 Zn1 2.092(2) .
O10 Zn3 1.959(2) .
O11 Zn1 2.088(2) .
O12 Zn4 1.943(2) .
S1 C29 1.681(3) 6
S2 C32 1.711(3) 6
S3 C35 1.709(3) 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
N1 C1 C2 N3 0.4(6) . .
N4 C3 C4 N6 -0.9(5) . .
N7 C5 C6 N9 1.8(6) . .
C12 C7 C8 C9 0.8(6) . .
N10 C7 C8 C9 179.5(3) . .
C7 C8 C9 C10 -0.3(6) . .
C8 C9 C10 C11 -0.5(6) . .
C8 C9 C10 C13 178.1(4) . .
C9 C10 C11 C12 0.7(6) . .
C13 C10 C11 C12 -177.9(4) . .
C8 C7 C12 C11 -0.6(6) . .
N10 C7 C12 C11 -179.2(3) . .
C10 C11 C12 C7 -0.1(6) . .
C11 C10 C13 O2 0.6(7) . .
C9 C10 C13 O2 -178.0(5) . .
C11 C10 C13 O1 -178.9(4) . .
C9 C10 C13 O1 2.6(6) . .
C19 C14 C15 C16 -1.0(5) . .
N10 C14 C15 C16 -179.1(3) 8 .
C14 C15 C16 C17 0.2(6) . .
C15 C16 C17 C18 2.0(6) . .
C15 C16 C17 C20 179.9(3) . .
C16 C17 C18 C19 -3.4(7) . .
C20 C17 C18 C19 178.9(4) . .
C15 C14 C19 C18 -0.3(6) . .
N10 C14 C19 C18 177.7(4) 8 .
C17 C18 C19 C14 2.7(7) . .
C18 C17 C20 O4 -169.4(5) . .
C16 C17 C20 O4 12.9(7) . .
C18 C17 C20 O3 10.8(7) . .
C16 C17 C20 O3 -166.9(4) . .
C18 C17 C20 Zn3 -177(100) . .
C16 C17 C20 Zn3 6(4) . .
C26 C21 C22 C23 -0.1(6) . .
N10 C21 C22 C23 -177.7(3) 1_554 .
C21 C22 C23 C24 -0.3(6) . .
C22 C23 C24 C25 0.6(6) . .
C22 C23 C24 C27 179.1(3) . .
C23 C24 C25 C26 -0.5(6) . .
C27 C24 C25 C26 -179.0(4) . .
C22 C21 C26 C25 0.1(6) . .
N10 C21 C26 C25 177.8(4) 1_554 .
C24 C25 C26 C21 0.2(7) . .
C25 C24 C27 O5 179.9(4) . .
C23 C24 C27 O5 1.4(6) . .
C25 C24 C27 O6 2.2(6) . .
C23 C24 C27 O6 -176.3(4) . .
C25 C24 C27 Zn4 160.5(13) . .
C23 C24 C27 Zn4 -18.0(17) . .
C28 C28 C29 C30 179.4(3) 6 .
C28 C28 C29 S1 1.4(3) 6 .
C28 C29 C30 O8 -177.1(4) . .
S1 C29 C30 O8 0.6(5) . .
C28 C29 C30 O7 3.9(7) . .
S1 C29 C30 O7 -178.3(3) . .
C31 C31 C32 C33 180.0(3) 6 .
C31 C31 C32 S2 -0.2(3) 6 .
C31 C32 C33 O9 -177.7(4) . .
S2 C32 C33 O9 2.5(5) . .
C31 C32 C33 O10 3.8(6) . .
S2 C32 C33 O10 -176.0(3) . .
C34 C34 C35 C36 -178.8(3) 6 .
C34 C34 C35 S3 0.3(3) 6 .
C34 C35 C36 O11 -179.2(4) . .
S3 C35 C36 O11 1.7(4) . .
C34 C35 C36 O12 -0.5(6) . .
S3 C35 C36 O12 -179.6(3) . .
C2 C1 N1 N2 -0.7(5) . .
C2 C1 N1 Zn2 -175.2(3) . .
C1 N1 N2 N3 0.8(4) . .
Zn2 N1 N2 N3 176.1(2) . .
C1 N1 N2 Zn1 179.0(3) . .
Zn2 N1 N2 Zn1 -5.7(3) . .
N1 N2 N3 C2 -0.6(4) . .
Zn1 N2 N3 C2 -178.8(3) . .
N1 N2 N3 Zn3 -179.2(2) . .
Zn1 N2 N3 Zn3 2.6(4) . .
C1 C2 N3 N2 0.1(5) . .
C1 C2 N3 Zn3 178.6(3) . .
C4 C3 N4 N5 0.4(4) . .
C4 C3 N4 Zn3 -172.9(3) . .
C3 N4 N5 N6 0.2(4) . .
Zn3 N4 N5 N6 174.3(2) . .
C3 N4 N5 Zn1 174.6(2) . .
Zn3 N4 N5 Zn1 -11.2(3) . .
C3 C4 N6 N5 1.0(4) . .
C3 C4 N6 Zn4 178.4(3) . .
N4 N5 N6 C4 -0.7(4) . .
Zn1 N5 N6 C4 -175.2(2) . .
N4 N5 N6 Zn4 -178.5(2) . .
Zn1 N5 N6 Zn4 7.0(3) . .
C6 C5 N7 N8 -1.5(5) . .
C6 C5 N7 Zn4 179.5(3) . .
C5 N7 N8 N9 0.6(4) . .
Zn4 N7 N8 N9 179.7(2) . .
C5 N7 N8 Zn1 179.8(3) . .
Zn4 N7 N8 Zn1 -1.1(4) . .
N7 N8 N9 C6 0.6(4) . .
Zn1 N8 N9 C6 -178.7(3) . .
N7 N8 N9 Zn2 -176.9(2) . .
Zn1 N8 N9 Zn2 3.8(4) . .
C5 C6 N9 N8 -1.4(6) . .
C5 C6 N9 Zn2 175.7(3) . .
C8 C7 N10 C21 48.8(5) . 1_556
C12 C7 N10 C21 -132.5(4) . 1_556
C8 C7 N10 C14 -126.7(4) . 8_455
C12 C7 N10 C14 51.9(5) . 8_455
O2 C13 O1 Zn2 1.0(7) . .
C10 C13 O1 Zn2 -179.6(3) . .
O4 C20 O3 Zn3 -0.5(5) . .
C17 C20 O3 Zn3 179.3(4) . .
O3 C20 O4 Zn3 0.5(6) . .
C17 C20 O4 Zn3 -179.2(4) . .
O6 C27 O5 Zn4 2.8(6) . .
C24 C27 O5 Zn4 -174.8(3) . .
O8 C30 O7 Zn2 0.2(6) . .
C29 C30 O7 Zn2 179.0(3) . .
O7 C30 O8 Zn1 -5.9(9) . .
C29 C30 O8 Zn1 175.3(4) . .
O10 C33 O9 Zn1 -13.5(8) . .
C32 C33 O9 Zn1 168.2(4) . .
O9 C33 O10 Zn3 -0.4(5) . .
C32 C33 O10 Zn3 178.0(2) . .
O12 C36 O11 Zn1 2.1(8) . .
C35 C36 O11 Zn1 -179(100) . .
O11 C36 O12 Zn4 0.8(5) . .
C35 C36 O12 Zn4 -177.8(2) . .
C30 O8 Zn1 O11 -129.7(6) . .
C30 O8 Zn1 O9 141.1(6) . .
C30 O8 Zn1 N5 178(43) . .
C30 O8 Zn1 N8 -39.4(6) . .
C30 O8 Zn1 N2 50.9(6) . .
C36 O11 Zn1 O8 134.2(5) . .
C36 O11 Zn1 O9 -138.1(5) . .
C36 O11 Zn1 N5 -48.6(5) . .
C36 O11 Zn1 N8 42.0(5) . .
C36 O11 Zn1 N2 170(100) . .
C33 O9 Zn1 O8 -123.3(6) . .
C33 O9 Zn1 O11 149.2(6) . .
C33 O9 Zn1 N5 58.9(6) . .
C33 O9 Zn1 N8 157(28) . .
C33 O9 Zn1 N2 -31.7(6) . .
N4 N5 Zn1 O8 -78.1(17) . .
N6 N5 Zn1 O8 95.6(17) . .
N4 N5 Zn1 O11 -130.2(2) . .
N6 N5 Zn1 O11 43.5(2) . .
N4 N5 Zn1 O9 -41.2(2) . .
N6 N5 Zn1 O9 132.5(2) . .
N4 N5 Zn1 N8 139.4(2) . .
N6 N5 Zn1 N8 -46.9(2) . .
N4 N5 Zn1 N2 49.1(2) . .
N6 N5 Zn1 N2 -137.2(2) . .
N7 N8 Zn1 O8 -133.4(3) . .
N9 N8 Zn1 O8 45.7(3) . .
N7 N8 Zn1 O11 -45.9(3) . .
N9 N8 Zn1 O11 133.2(3) . .
N7 N8 Zn1 O9 -53(11) . .
N9 N8 Zn1 O9 126(11) . .
N7 N8 Zn1 N5 44.4(3) . .
N9 N8 Zn1 N5 -136.5(3) . .
N7 N8 Zn1 N2 135.0(3) . .
N9 N8 Zn1 N2 -45.9(3) . .
N3 N2 Zn1 O8 132.5(3) . .
N1 N2 Zn1 O8 -45.5(2) . .
N3 N2 Zn1 O11 97(6) . .
N1 N2 Zn1 O11 -81(6) . .
N3 N2 Zn1 O9 44.8(3) . .
N1 N2 Zn1 O9 -133.1(2) . .
N3 N2 Zn1 N5 -44.6(3) . .
N1 N2 Zn1 N5 137.5(2) . .
N3 N2 Zn1 N8 -135.3(3) . .
N1 N2 Zn1 N8 46.8(2) . .
C13 O1 Zn2 O7 -177.8(4) . .
C13 O1 Zn2 N1 65.9(4) . .
C13 O1 Zn2 N9 -60.4(4) . .
C30 O7 Zn2 O1 -175.1(3) . .
C30 O7 Zn2 N1 -52.7(3) . .
C30 O7 Zn2 N9 56.0(3) . .
C1 N1 Zn2 O1 -5.7(4) . .
N2 N1 Zn2 O1 -179.5(2) . .
C1 N1 Zn2 O7 -116.0(4) . .
N2 N1 Zn2 O7 70.2(3) . .
C1 N1 Zn2 N9 131.0(4) . .
N2 N1 Zn2 N9 -42.8(3) . .
N8 N9 Zn2 O1 177.0(2) . .
C6 N9 Zn2 O1 0.2(5) . .
N8 N9 Zn2 O7 -70.1(3) . .
C6 N9 Zn2 O7 113.1(4) . .
N8 N9 Zn2 N1 44.0(3) . .
C6 N9 Zn2 N1 -132.8(4) . .
C33 O10 Zn3 O4 -154.7(3) . .
C33 O10 Zn3 N3 57.9(3) . .
C33 O10 Zn3 N4 -48.9(3) . .
C33 O10 Zn3 O3 150.0(3) . .
C33 O10 Zn3 C20 175.8(3) . .
C20 O4 Zn3 O10 -75.6(4) . .
C20 O4 Zn3 N3 66.7(4) . .
C20 O4 Zn3 N4 170.8(3) . .
C20 O4 Zn3 O3 -0.3(3) . .
N2 N3 Zn3 O10 -70.8(3) . .
C2 N3 Zn3 O10 111.0(4) . .
N2 N3 Zn3 O4 141.6(3) . .
C2 N3 Zn3 O4 -36.6(4) . .
N2 N3 Zn3 N4 41.4(3) . .
C2 N3 Zn3 N4 -136.8(4) . .
N2 N3 Zn3 O3 -167.4(3) . .
C2 N3 Zn3 O3 14.4(4) . .
N2 N3 Zn3 C20 168.6(3) . .
C2 N3 Zn3 C20 -9.6(4) . .
N5 N4 Zn3 O10 73.6(3) . .
C3 N4 Zn3 O10 -114.0(3) . .
N5 N4 Zn3 O4 -160.6(3) . .
C3 N4 Zn3 O4 11.8(4) . .
N5 N4 Zn3 N3 -37.1(3) . .
C3 N4 Zn3 N3 135.3(3) . .
N5 N4 Zn3 O3 -145.7(3) . .
C3 N4 Zn3 O3 26.8(5) . .
N5 N4 Zn3 C20 -155.6(2) . .
C3 N4 Zn3 C20 16.8(4) . .
C20 O3 Zn3 O10 125.3(3) . .
C20 O3 Zn3 O4 0.3(3) . .
C20 O3 Zn3 N3 -128.6(3) . .
C20 O3 Zn3 N4 -17.5(4) . .
O4 C20 Zn3 O10 118.3(3) . .
O3 C20 Zn3 O10 -61.2(3) . .
C17 C20 Zn3 O10 126(4) . .
O3 C20 Zn3 O4 -179.5(6) . .
C17 C20 Zn3 O4 8(3) . .
O4 C20 Zn3 N3 -125.1(3) . .
O3 C20 Zn3 N3 55.4(3) . .
C17 C20 Zn3 N3 -117(4) . .
O4 C20 Zn3 N4 -10.7(4) . .
O3 C20 Zn3 N4 169.8(3) . .
C17 C20 Zn3 N4 -3(4) . .
O4 C20 Zn3 O3 179.5(6) . .
C17 C20 Zn3 O3 -173(4) . .
C36 O12 Zn4 O5 156.0(3) . .
C36 O12 Zn4 N7 -55.5(3) . .
C36 O12 Zn4 N6 52.6(3) . .
C36 O12 Zn4 C27 -175.4(3) . .
C27 O5 Zn4 O12 87.8(3) . .
C27 O5 Zn4 N7 -52.2(3) . .
C27 O5 Zn4 N6 -160.6(3) . .
N8 N7 Zn4 O12 69.1(3) . .
C5 N7 Zn4 O12 -112.0(4) . .
N8 N7 Zn4 O5 -151.3(2) . .
C5 N7 Zn4 O5 27.6(5) . .
N8 N7 Zn4 N6 -44.5(3) . .
C5 N7 Zn4 N6 134.4(4) . .
N8 N7 Zn4 C27 -174.2(3) . .
C5 N7 Zn4 C27 4.7(4) . .
C4 N6 Zn4 O12 109.6(3) . .
N5 N6 Zn4 O12 -73.3(2) . .
C4 N6 Zn4 O5 -2.7(3) . .
N5 N6 Zn4 O5 174.5(2) . .
C4 N6 Zn4 N7 -135.3(3) . .
N5 N6 Zn4 N7 41.8(2) . .
C4 N6 Zn4 C27 -13.1(4) . .
N5 N6 Zn4 C27 164.1(2) . .
O5 C27 Zn4 O12 -100.9(3) . .
O6 C27 Zn4 O12 81.5(3) . .
C24 C27 Zn4 O12 -78.5(15) . .
O6 C27 Zn4 O5 -177.6(5) . .
C24 C27 Zn4 O5 22.4(14) . .
O5 C27 Zn4 N7 139.7(3) . .
O6 C27 Zn4 N7 -37.9(3) . .
C24 C27 Zn4 N7 162.1(15) . .
O5 C27 Zn4 N6 22.9(3) . .
O6 C27 Zn4 N6 -154.7(3) . .
C24 C27 Zn4 N6 45.3(15) . .
C28 C29 S1 C29 -1.9(5) . 6
C30 C29 S1 C29 180.0(2) . 6
C31 C32 S2 C32 0.3(4) . 6
C33 C32 S2 C32 -179.90(18) . 6
C34 C35 S3 C35 -0.4(4) . 6
C36 C35 S3 C35 178.76(18) . 6
