#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:37:28 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224299 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/93/7049307.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_7049307
loop_
_publ_author_name
'Han, Li-Juan'
'Ge, Fa-Yuan'
'Sun, Guo-Hao'
'Gao, Xiang-Jing'
'Zheng, He-Gen'
_publ_section_title
;
 Effective adsorption of Congo red by a MOF-based magnetic material.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4650
_journal_page_last               4656
_journal_paper_doi               10.1039/c9dt00813f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C35 H21 N3 O9 S4 Zn2, C3 H7 N O'
_chemical_formula_sum            'C38 H28 N4 O10 S4 Zn2'
_chemical_formula_weight         959.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-03-07 deposited with the CCDC.    2019-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.6240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2286(7)
_cell_length_b                   21.4872(16)
_cell_length_c                   19.3162(14)
_cell_measurement_reflns_used    8632
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.33
_cell_volume                     3787.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21050
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.427
_exptl_absorpt_coefficient_mu    1.553
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         6650
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0284P)²+1.7635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5693
_reflns_number_total             6650
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00813f2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7049307.cif.'
_cod_database_code               7049307
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.620
_shelx_estimated_absorpt_t_max   0.746
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.30126(3) 0.81708(2) 0.96225(2) 0.02811(8) Uani 1 1 d . . . . .
Zn2 Zn 0.66667(3) 0.55468(2) 1.01607(2) 0.02519(7) Uani 1 1 d . . . . .
S3 S 0.08056(6) 0.64750(3) 0.96102(3) 0.03405(14) Uani 1 1 d . . . . .
S4 S 1.41769(7) 0.50489(3) 0.36093(3) 0.03385(14) Uani 1 1 d . . . . .
S5 S -0.35635(7) 0.75005(3) 1.19601(3) 0.03185(14) Uani 1 1 d . . . . .
S6 S 1.04804(7) 0.49844(3) 0.70760(3) 0.03239(14) Uani 1 1 d . . . . .
O1 O 0.47118(17) 0.57730(9) 0.96385(8) 0.0425(4) Uani 1 1 d . . . . .
O1S O 0.9266(3) 0.62401(9) 1.17069(11) 0.0670(6) Uani 1 1 d . . . . .
O2 O 0.7718(2) 0.63612(10) 1.04313(10) 0.0594(6) Uani 1 1 d D . . . .
H2A H 0.796(3) 0.6668(11) 1.0196(14) 0.089 Uiso 1 1 d D U . . .
H2B H 0.833(3) 0.6313(15) 1.0799(11) 0.089 Uiso 1 1 d D U . . .
O3 O -0.56017(19) 0.85556(8) 1.04815(9) 0.0453(4) Uani 1 1 d . . . . .
O4 O -0.35093(19) 0.80185(8) 1.05672(8) 0.0396(4) Uani 1 1 d . . . . .
O5 O -0.43878(18) 0.72379(8) 1.38702(8) 0.0426(4) Uani 1 1 d . . . . .
O6 O -0.2702(2) 0.68400(9) 1.32999(9) 0.0508(5) Uani 1 1 d . . . . .
O7 O 0.25371(18) 0.53177(7) 0.96383(8) 0.0361(4) Uani 1 1 d . . . . .
O8 O -0.1484(6) 0.7458(3) 0.9721(2) 0.0381(11) Uani 0.703(13) 1 d . U P A 1
O8' O -0.1797(14) 0.7210(6) 0.9658(6) 0.040(2) Uani 0.297(13) 1 d . U P A 2
O9 O -0.0022(8) 0.82754(19) 0.9726(2) 0.0485(12) Uani 0.703(13) 1 d . U P A 1
O9' O -0.0701(14) 0.8130(5) 0.9747(4) 0.037(2) Uani 0.297(13) 1 d . U P A 2
N1 N 1.5882(2) 0.55929(9) 0.11461(9) 0.0311(4) Uani 1 1 d . . . . .
N1S N 1.0206(2) 0.71259(11) 1.22184(11) 0.0465(5) Uani 1 1 d . . . . .
N2 N 0.75156(19) 0.55288(8) 0.91920(9) 0.0276(4) Uani 1 1 d . . . . .
N3 N 1.2755(2) 0.41283(8) 0.54200(9) 0.0293(4) Uani 1 1 d . . . . .
C1 C -0.3768(3) 0.71763(11) 1.33299(12) 0.0358(6) Uani 1 1 d . . . . .
C1S C 0.9583(3) 0.65773(14) 1.22180(15) 0.0501(7) Uani 1 1 d . . . . .
H1S H 0.936149 0.643172 1.264339 0.060 Uiso 1 1 calc R U . . .
C2 C -0.4655(3) 0.82225(10) 1.07955(11) 0.0308(5) Uani 1 1 d . . . . .
C2S C 1.0535(5) 0.73842(17) 1.15650(18) 0.0853(12) Uani 1 1 d . . . . .
H2SA H 1.088414 0.705986 1.129072 0.128 Uiso 1 1 calc R U . . .
H2SB H 1.127419 0.769948 1.166287 0.128 Uiso 1 1 calc R U . . .
H2SC H 0.966296 0.756416 1.130919 0.128 Uiso 1 1 calc R U . . .
C3 C -0.4766(2) 0.80281(11) 1.15294(11) 0.0306(5) Uani 1 1 d . . . . .
C3S C 1.0434(4) 0.75083(15) 1.28462(16) 0.0674(9) Uani 1 1 d . . . . .
H3SA H 1.146535 0.756182 1.299702 0.101 Uiso 0.7(2) 1 calc R U P B 3
H3SB H 1.000173 0.730796 1.320988 0.101 Uiso 0.7(2) 1 calc R U P B 3
H3SC H 0.998364 0.790752 1.274623 0.101 Uiso 0.7(2) 1 calc R U P B 3
H3SD H 1.125875 0.777759 1.283241 0.101 Uiso 0.3(2) 1 calc R U P B 4
H3SE H 1.061783 0.724518 1.325152 0.101 Uiso 0.3(2) 1 calc R U P B 4
H3SF H 0.957414 0.775453 1.286920 0.101 Uiso 0.3(2) 1 calc R U P B 4
C4 C -0.5739(3) 0.82330(12) 1.19472(13) 0.0403(6) Uani 1 1 d . . . . .
H4 H -0.647631 0.852099 1.180472 0.048 Uiso 1 1 calc R U . . .
C5 C -0.5502(3) 0.79599(12) 1.26167(12) 0.0401(6) Uani 1 1 d . . . . .
H5 H -0.606171 0.805248 1.296561 0.048 Uiso 1 1 calc R U . . .
C6 C -0.4381(3) 0.75498(11) 1.27019(11) 0.0309(5) Uani 1 1 d . . . . .
C7 C 1.6202(3) 0.51710(12) 0.16553(12) 0.0410(6) Uani 1 1 d . . . . .
H7 H 1.685624 0.485453 0.159100 0.049 Uiso 1 1 calc R U . . .
C8 C 1.5615(3) 0.51808(12) 0.22681(12) 0.0408(6) Uani 1 1 d . . . . .
H8 H 1.587861 0.487565 0.260494 0.049 Uiso 1 1 calc R U . . .
C9 C 1.4638(2) 0.56408(10) 0.23871(11) 0.0279(5) Uani 1 1 d . . . . .
C10 C 1.4319(3) 0.60842(11) 0.18626(12) 0.0373(6) Uani 1 1 d . . . . .
H10 H 1.366907 0.640600 0.191391 0.045 Uiso 1 1 calc R U . . .
C11 C 1.4965(3) 0.60458(11) 0.12688(12) 0.0378(6) Uani 1 1 d . . . . .
H11 H 1.475003 0.635433 0.093127 0.045 Uiso 1 1 calc R U . . .
C12 C 1.3956(2) 0.56602(10) 0.30239(11) 0.0282(5) Uani 1 1 d . . . . .
C13 C 1.3103(3) 0.61100(11) 0.32500(12) 0.0372(6) Uani 1 1 d . . . . .
H13 H 1.286633 0.647921 0.300807 0.045 Uiso 1 1 calc R U . . .
C14 C 1.2612(3) 0.59628(11) 0.38846(12) 0.0367(6) Uani 1 1 d . . . . .
H14 H 1.201309 0.622366 0.410137 0.044 Uiso 1 1 calc R U . . .
C15 C 1.3096(2) 0.54054(10) 0.41498(11) 0.0259(5) Uani 1 1 d . . . . .
C16 C 1.2753(2) 0.50834(10) 0.47754(10) 0.0249(5) Uani 1 1 d . . . . .
C17 C 1.1973(2) 0.53736(10) 0.52490(10) 0.0269(5) Uani 1 1 d . . . . .
H17 H 1.171670 0.579130 0.519454 0.032 Uiso 1 1 calc R U . . .
C18 C 1.3143(2) 0.44682(10) 0.48976(11) 0.0293(5) Uani 1 1 d . . . . .
H18 H 1.370967 0.427869 0.459819 0.035 Uiso 1 1 calc R U . . .
C19 C 1.1978(2) 0.44114(10) 0.58664(11) 0.0289(5) Uani 1 1 d . . . . .
H19 H 1.169832 0.417992 0.623099 0.035 Uiso 1 1 calc R U . . .
C20 C 1.1580(2) 0.50311(10) 0.58062(10) 0.0259(5) Uani 1 1 d . . . . .
C21 C 1.0698(2) 0.53299(10) 0.62915(10) 0.0260(5) Uani 1 1 d . . . . .
C22 C 0.9919(3) 0.58667(11) 0.62007(12) 0.0345(5) Uani 1 1 d . . . . .
H22 H 0.990442 0.612221 0.581116 0.041 Uiso 1 1 calc R U . . .
C23 C 0.9136(3) 0.59984(11) 0.67540(12) 0.0351(6) Uani 1 1 d . . . . .
H23 H 0.854353 0.634773 0.676191 0.042 Uiso 1 1 calc R U . . .
C24 C 0.9323(2) 0.55678(10) 0.72774(11) 0.0277(5) Uani 1 1 d . . . . .
C25 C 0.8702(2) 0.55521(10) 0.79324(11) 0.0264(5) Uani 1 1 d . . . . .
C26 C 0.9106(3) 0.51015(11) 0.84433(12) 0.0350(6) Uani 1 1 d . . . . .
H26 H 0.978533 0.479700 0.837336 0.042 Uiso 1 1 calc R U . . .
C27 C 0.8499(3) 0.51074(11) 0.90507(12) 0.0349(6) Uani 1 1 d . . . . .
H27 H 0.878788 0.480105 0.938293 0.042 Uiso 1 1 calc R U . . .
C28 C 0.7128(3) 0.59623(11) 0.87022(12) 0.0366(6) Uani 1 1 d . . . . .
H28 H 0.645062 0.626246 0.878798 0.044 Uiso 1 1 calc R U . . .
C29 C 0.7677(3) 0.59887(11) 0.80768(12) 0.0364(6) Uani 1 1 d . . . . .
H29 H 0.736201 0.629814 0.775230 0.044 Uiso 1 1 calc R U . . .
C30 C 0.3354(2) 0.57867(11) 0.96331(11) 0.0305(5) Uani 1 1 d . . . . .
C31 C 0.2657(2) 0.64052(11) 0.96221(12) 0.0304(5) Uani 1 1 d . . . . .
C32 C 0.3335(3) 0.69663(12) 0.96762(14) 0.0461(7) Uani 1 1 d . . . . .
H32 H 0.433791 0.701777 0.968419 0.055 Uiso 1 1 calc R U . . .
C33 C 0.2366(3) 0.74590(12) 0.97186(15) 0.0490(7) Uani 1 1 d . . . . .
H33 H 0.265560 0.787343 0.976245 0.059 Uiso 1 1 calc R U . . .
C34 C 0.0957(3) 0.72685(11) 0.96890(12) 0.0370(6) Uani 1 1 d . . . . .
C35 C -0.0232(7) 0.7709(3) 0.9715(3) 0.0318(13) Uani 0.703(13) 1 d . U P A 1
C35' C -0.068(2) 0.7541(9) 0.9707(9) 0.035(3) Uani 0.297(13) 1 d . U P A 2
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'
S S 0.1246 0.1234 '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
O4 Zn1 O5 113.06(7) . 4_575
O4 Zn1 O8 92.42(13) . .
O5 Zn1 O8 95.26(18) 4_575 .
O4 Zn1 N3 104.17(7) . 2_656
O5 Zn1 N3 118.31(7) 4_575 2_656
O8 Zn1 N3 131.04(19) . 2_656
O4 Zn1 O9' 105.0(2) . .
O5 Zn1 O9' 126.1(2) 4_575 .
N3 Zn1 O9' 85.8(3) 2_656 .
O4 Zn1 O8' 90.2(3) . .
O5 Zn1 O8' 83.2(3) 4_575 .
N3 Zn1 O8' 144.8(4) 2_656 .
O9' Zn1 O8' 59.3(3) . .
O4 Zn1 C35' 99.5(4) . .
O5 Zn1 C35' 104.8(4) 4_575 .
N3 Zn1 C35' 115.6(5) 2_656 .
O9' Zn1 C35' 30.0(4) . .
O8' Zn1 C35' 29.3(4) . .
O4 Zn1 C1 140.74(8) . 4_575
O5 Zn1 C1 28.33(7) 4_575 4_575
O8 Zn1 C1 87.51(15) . 4_575
N3 Zn1 C1 105.22(7) 2_656 4_575
O9' Zn1 C1 102.6(2) . 4_575
O8' Zn1 C1 80.4(3) . 4_575
C35' Zn1 C1 90.7(4) . 4_575
O1 Zn2 O7 126.85(8) . 3_667
O1 Zn2 O2 106.36(9) . .
O7 Zn2 O2 126.78(9) 3_667 .
O1 Zn2 N2 89.09(7) . .
O7 Zn2 N2 88.91(6) 3_667 .
O2 Zn2 N2 90.99(7) . .
O1 Zn2 N1 92.14(7) . 1_456
O7 Zn2 N1 91.93(7) 3_667 1_456
O2 Zn2 N1 86.77(7) . 1_456
N2 Zn2 N1 177.67(7) . 1_456
C31 S3 C34 91.04(12) . .
C12 S4 C15 92.09(10) . .
C3 S5 C6 91.75(11) . .
C21 S6 C24 92.45(10) . .
C30 O1 Zn2 147.14(15) . .
Zn2 O2 H2A 133(2) . .
Zn2 O2 H2B 110(2) . .
H2A O2 H2B 110.7(17) . .
C2 O4 Zn1 125.37(15) . .
C1 O5 Zn1 103.78(15) . 4_576
C30 O7 Zn2 122.56(14) . 3_667
C35 O8 Zn1 107.0(4) . .
C35' O8' Zn1 83.5(10) . .
C35' O9' Zn1 93.5(9) . .
C11 N1 C7 116.10(19) . .
C11 N1 Zn2 120.03(15) . 1_654
C7 N1 Zn2 123.79(15) . 1_654
C1S N1S C2S 119.5(3) . .
C1S N1S C3S 121.1(2) . .
C2S N1S C3S 119.1(3) . .
C28 N2 C27 116.39(18) . .
C28 N2 Zn2 120.86(14) . .
C27 N2 Zn2 122.69(14) . .
C18 N3 C19 117.70(19) . .
C18 N3 Zn1 117.83(14) . 2_646
C19 N3 Zn1 123.27(14) . 2_646
O6 C1 O5 124.2(2) . .
O6 C1 C6 119.1(2) . .
O5 C1 C6 116.7(2) . .
O6 C1 Zn1 77.01(14) . 4_576
O5 C1 Zn1 47.89(11) . 4_576
C6 C1 Zn1 161.65(18) . 4_576
O1S C1S N1S 125.7(3) . .
O1S C1S H1S 117.1 . .
N1S C1S H1S 117.1 . .
O3 C2 O4 126.6(2) . .
O3 C2 C3 119.3(2) . .
O4 C2 C3 114.1(2) . .
N1S C2S H2SA 109.5 . .
N1S C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
N1S C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
C4 C3 C2 127.9(2) . .
C4 C3 S5 111.22(17) . .
C2 C3 S5 120.89(17) . .
N1S C3S H3SA 109.5 . .
N1S C3S H3SB 109.5 . .
H3SA C3S H3SB 109.5 . .
N1S C3S H3SC 109.5 . .
H3SA C3S H3SC 109.5 . .
H3SB C3S H3SC 109.5 . .
N1S C3S H3SD 109.5 . .
N1S C3S H3SE 109.5 . .
H3SD C3S H3SE 109.5 . .
N1S C3S H3SF 109.5 . .
H3SD C3S H3SF 109.5 . .
H3SE C3S H3SF 109.5 . .
C3 C4 C5 112.5(2) . .
C3 C4 H4 123.8 . .
C5 C4 H4 123.8 . .
C6 C5 C4 113.3(2) . .
C6 C5 H5 123.4 . .
C4 C5 H5 123.4 . .
C5 C6 C1 129.8(2) . .
C5 C6 S5 111.25(17) . .
C1 C6 S5 118.95(18) . .
N1 C7 C8 123.4(2) . .
N1 C7 H7 118.3 . .
C8 C7 H7 118.3 . .
C7 C8 C9 120.4(2) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C8 C9 C10 116.22(19) . .
C8 C9 C12 122.3(2) . .
C10 C9 C12 121.5(2) . .
C11 C10 C9 119.8(2) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
N1 C11 C10 124.0(2) . .
N1 C11 H11 118.0 . .
C10 C11 H11 118.0 . .
C13 C12 C9 129.3(2) . .
C13 C12 S4 110.35(16) . .
C9 C12 S4 120.39(17) . .
C12 C13 C14 113.5(2) . .
C12 C13 H13 123.3 . .
C14 C13 H13 123.3 . .
C15 C14 C13 113.5(2) . .
C15 C14 H14 123.2 . .
C13 C14 H14 123.2 . .
C14 C15 C16 129.0(2) . .
C14 C15 S4 110.58(16) . .
C16 C15 S4 120.27(16) . .
C18 C16 C17 117.60(19) . .
C18 C16 C15 120.59(19) . .
C17 C16 C15 121.7(2) . .
C16 C17 C20 119.3(2) . .
C16 C17 H17 120.3 . .
C20 C17 H17 120.3 . .
N3 C18 C16 124.02(19) . .
N3 C18 H18 118.0 . .
C16 C18 H18 118.0 . .
N3 C19 C20 122.83(19) . .
N3 C19 H19 118.6 . .
C20 C19 H19 118.6 . .
C19 C20 C17 118.44(19) . .
C19 C20 C21 122.04(19) . .
C17 C20 C21 119.5(2) . .
C22 C21 C20 128.26(19) . .
C22 C21 S6 110.49(15) . .
C20 C21 S6 121.19(16) . .
C21 C22 C23 113.3(2) . .
C21 C22 H22 123.3 . .
C23 C22 H22 123.3 . .
C24 C23 C22 113.9(2) . .
C24 C23 H23 123.0 . .
C22 C23 H23 123.0 . .
C23 C24 C25 129.4(2) . .
C23 C24 S6 109.83(16) . .
C25 C24 S6 120.82(16) . .
C29 C25 C26 116.42(19) . .
C29 C25 C24 121.6(2) . .
C26 C25 C24 122.01(19) . .
C27 C26 C25 119.9(2) . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
N2 C27 C26 123.8(2) . .
N2 C27 H27 118.1 . .
C26 C27 H27 118.1 . .
N2 C28 C29 123.6(2) . .
N2 C28 H28 118.2 . .
C29 C28 H28 118.2 . .
C28 C29 C25 119.9(2) . .
C28 C29 H29 120.1 . .
C25 C29 H29 120.1 . .
O1 C30 O7 125.5(2) . .
O1 C30 C31 117.0(2) . .
O7 C30 C31 117.47(19) . .
C32 C31 C30 127.3(2) . .
C32 C31 S3 111.79(18) . .
C30 C31 S3 120.72(17) . .
C31 C32 C33 112.8(2) . .
C31 C32 H32 123.6 . .
C33 C32 H32 123.6 . .
C34 C33 C32 112.8(2) . .
C34 C33 H33 123.6 . .
C32 C33 H33 123.6 . .
C33 C34 C35 121.7(4) . .
C33 C34 C35' 141.1(7) . .
C33 C34 S3 111.61(19) . .
C35 C34 S3 126.7(3) . .
C35' C34 S3 107.3(7) . .
O9 C35 O8 123.8(5) . .
O9 C35 C34 121.7(4) . .
O8 C35 C34 114.5(5) . .
O8' C35' O9' 123.5(15) . .
O8' C35' C34 123.7(12) . .
O9' C35' C34 112.7(12) . .
O8' C35' Zn1 67.1(10) . .
O9' C35' Zn1 56.4(9) . .
C34 C35' Zn1 167.7(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.9744(15) .
Zn1 O5 1.9851(17) 4_575
Zn1 O8 2.071(5) .
Zn1 N3 2.0742(18) 2_656
Zn1 O9' 2.112(13) .
Zn1 O8' 2.346(12) .
Zn1 C35' 2.53(2) .
Zn1 C1 2.599(2) 4_575
Zn2 O1 1.9907(16) .
Zn2 O7 2.0138(16) 3_667
Zn2 O2 2.0309(19) .
Zn2 N2 2.1345(17) .
Zn2 N1 2.1380(17) 1_456
S3 C31 1.712(2) .
S3 C34 1.716(2) .
S4 C12 1.725(2) .
S4 C15 1.728(2) .
S5 C3 1.712(2) .
S5 C6 1.720(2) .
S6 C21 1.726(2) .
S6 C24 1.729(2) .
O1 C30 1.252(3) .
O1S C1S 1.224(3) .
O2 H2A 0.849(10) .
O2 H2B 0.845(10) .
O3 C2 1.219(3) .
O4 C2 1.282(3) .
O5 C1 1.270(3) .
O6 C1 1.230(3) .
O7 C30 1.259(3) .
O8 C35 1.276(6) .
O8' C35' 1.247(18) .
O9 C35 1.233(7) .
O9' C35' 1.27(2) .
N1 C11 1.334(3) .
N1 C7 1.337(3) .
N1S C1S 1.312(4) .
N1S C2S 1.452(4) .
N1S C3S 1.454(3) .
N2 C28 1.338(3) .
N2 C27 1.339(3) .
N3 C18 1.337(3) .
N3 C19 1.346(3) .
C1 C6 1.493(3) .
C1S H1S 0.9300 .
C2 C3 1.496(3) .
C2S H2SA 0.9600 .
C2S H2SB 0.9600 .
C2S H2SC 0.9600 .
C3 C4 1.367(3) .
C3S H3SA 0.9600 .
C3S H3SB 0.9600 .
C3S H3SC 0.9600 .
C3S H3SD 0.9600 .
C3S H3SE 0.9600 .
C3S H3SF 0.9600 .
C4 C5 1.407(3) .
C4 H4 0.9300 .
C5 C6 1.350(3) .
C5 H5 0.9300 .
C7 C8 1.374(3) .
C7 H7 0.9300 .
C8 C9 1.381(3) .
C8 H8 0.9300 .
C9 C10 1.390(3) .
C9 C12 1.464(3) .
C10 C11 1.372(3) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.360(3) .
C13 C14 1.405(3) .
C13 H13 0.9300 .
C14 C15 1.352(3) .
C14 H14 0.9300 .
C15 C16 1.468(3) .
C16 C18 1.381(3) .
C16 C17 1.393(3) .
C17 C20 1.396(3) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.382(3) .
C19 H19 0.9300 .
C20 C21 1.477(3) .
C21 C22 1.357(3) .
C22 C23 1.406(3) .
C22 H22 0.9300 .
C23 C24 1.362(3) .
C23 H23 0.9300 .
C24 C25 1.465(3) .
C25 C29 1.390(3) .
C25 C26 1.393(3) .
C26 C27 1.374(3) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.380(3) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C31 1.475(3) .
C31 C32 1.355(3) .
C32 C33 1.396(4) .
C32 H32 0.9300 .
C33 C34 1.356(4) .
C33 H33 0.9300 .
C34 C35 1.455(7) .
C34 C35' 1.62(2) .
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
Zn1 O5 C1 O6 11.1(3) 4_576
Zn1 O5 C1 C6 -167.81(17) 4_576
C2S N1S C1S O1S 1.9(5) .
C3S N1S C1S O1S 175.3(3) .
Zn1 O4 C2 O3 -2.2(3) .
Zn1 O4 C2 C3 179.13(14) .
O3 C2 C3 C4 -8.1(4) .
O4 C2 C3 C4 170.7(2) .
O3 C2 C3 S5 173.56(18) .
O4 C2 C3 S5 -7.7(3) .
C6 S5 C3 C4 0.5(2) .
C6 S5 C3 C2 179.13(19) .
C2 C3 C4 C5 -178.5(2) .
S5 C3 C4 C5 0.0(3) .
C3 C4 C5 C6 -0.7(3) .
C4 C5 C6 C1 178.7(2) .
C4 C5 C6 S5 1.1(3) .
O6 C1 C6 C5 -177.9(3) .
O5 C1 C6 C5 1.1(4) .
Zn1 C1 C6 C5 -28.7(7) 4_576
O6 C1 C6 S5 -0.5(3) .
O5 C1 C6 S5 178.52(17) .
Zn1 C1 C6 S5 148.7(4) 4_576
C3 S5 C6 C5 -0.93(19) .
C3 S5 C6 C1 -178.79(19) .
C11 N1 C7 C8 1.5(4) .
Zn2 N1 C7 C8 -175.5(2) 1_654
N1 C7 C8 C9 0.1(4) .
C7 C8 C9 C10 -0.9(4) .
C7 C8 C9 C12 178.4(2) .
C8 C9 C10 C11 0.2(4) .
C12 C9 C10 C11 -179.1(2) .
C7 N1 C11 C10 -2.3(4) .
Zn2 N1 C11 C10 174.8(2) 1_654
C9 C10 C11 N1 1.5(4) .
C8 C9 C12 C13 172.5(3) .
C10 C9 C12 C13 -8.3(4) .
C8 C9 C12 S4 -8.1(3) .
C10 C9 C12 S4 171.14(19) .
C15 S4 C12 C13 0.56(19) .
C15 S4 C12 C9 -178.96(18) .
C9 C12 C13 C14 178.7(2) .
S4 C12 C13 C14 -0.7(3) .
C12 C13 C14 C15 0.6(3) .
C13 C14 C15 C16 -176.4(2) .
C13 C14 C15 S4 -0.1(3) .
C12 S4 C15 C14 -0.24(19) .
C12 S4 C15 C16 176.38(18) .
C14 C15 C16 C18 168.4(2) .
S4 C15 C16 C18 -7.5(3) .
C14 C15 C16 C17 -8.7(4) .
S4 C15 C16 C17 175.34(17) .
C18 C16 C17 C20 -2.1(3) .
C15 C16 C17 C20 175.1(2) .
C19 N3 C18 C16 -2.3(3) .
Zn1 N3 C18 C16 165.61(17) 2_646
C17 C16 C18 N3 3.5(3) .
C15 C16 C18 N3 -173.8(2) .
C18 N3 C19 C20 -0.3(3) .
Zn1 N3 C19 C20 -167.46(17) 2_646
N3 C19 C20 C17 1.5(3) .
N3 C19 C20 C21 178.6(2) .
C16 C17 C20 C19 -0.2(3) .
C16 C17 C20 C21 -177.4(2) .
C19 C20 C21 C22 -161.5(2) .
C17 C20 C21 C22 15.6(4) .
C19 C20 C21 S6 15.5(3) .
C17 C20 C21 S6 -167.38(17) .
C24 S6 C21 C22 0.31(19) .
C24 S6 C21 C20 -177.17(18) .
C20 C21 C22 C23 176.6(2) .
S6 C21 C22 C23 -0.7(3) .
C21 C22 C23 C24 0.8(3) .
C22 C23 C24 C25 179.3(2) .
C22 C23 C24 S6 -0.5(3) .
C21 S6 C24 C23 0.12(19) .
C21 S6 C24 C25 -179.75(19) .
C23 C24 C25 C29 5.5(4) .
S6 C24 C25 C29 -174.65(19) .
C23 C24 C25 C26 -174.4(2) .
S6 C24 C25 C26 5.4(3) .
C29 C25 C26 C27 -0.2(4) .
C24 C25 C26 C27 179.7(2) .
C28 N2 C27 C26 -0.1(4) .
Zn2 N2 C27 C26 -177.25(19) .
C25 C26 C27 N2 0.0(4) .
C27 N2 C28 C29 0.4(4) .
Zn2 N2 C28 C29 177.6(2) .
N2 C28 C29 C25 -0.6(4) .
C26 C25 C29 C28 0.5(4) .
C24 C25 C29 C28 -179.4(2) .
Zn2 O1 C30 O7 -64.6(4) .
Zn2 O1 C30 C31 115.1(3) .
Zn2 O7 C30 O1 11.9(3) 3_667
Zn2 O7 C30 C31 -167.90(14) 3_667
O1 C30 C31 C32 -6.0(4) .
O7 C30 C31 C32 173.8(2) .
O1 C30 C31 S3 179.72(16) .
O7 C30 C31 S3 -0.5(3) .
C34 S3 C31 C32 -0.6(2) .
C34 S3 C31 C30 174.46(19) .
C30 C31 C32 C33 -173.9(2) .
S3 C31 C32 C33 0.8(3) .
C31 C32 C33 C34 -0.6(3) .
C32 C33 C34 C35 -179.2(3) .
C32 C33 C34 C35' 179.7(10) .
C32 C33 C34 S3 0.1(3) .
C31 S3 C34 C33 0.3(2) .
C31 S3 C34 C35 179.6(3) .
C31 S3 C34 C35' -179.4(6) .
Zn1 O8 C35 O9 7.1(7) .
Zn1 O8 C35 C34 -172.5(3) .
C33 C34 C35 O9 4.1(7) .
S3 C34 C35 O9 -175.1(4) .
C33 C34 C35 O8 -176.4(4) .
S3 C34 C35 O8 4.4(6) .
Zn1 O8' C35' O9' 3.5(15) .
Zn1 O8' C35' C34 -173.5(13) .
Zn1 O9' C35' O8' -3.9(16) .
Zn1 O9' C35' C34 173.4(9) .
C33 C34 C35' O8' 179.3(9) .
S3 C34 C35' O8' -1.1(16) .
C33 C34 C35' O9' 2.0(19) .
S3 C34 C35' O9' -178.4(10) .
C33 C34 C35' Zn1 29(6) .
S3 C34 C35' Zn1 -152(5) .
