# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_gr67agotf
_database_code_depnum_ccdc_archive 'CCDC 2087823'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhrd'
;Karlsruher Institut fur Technologie
Germany
;
_audit_update_record             
;
2021-06-03 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
_audit_creation_date             2016-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C80 H68 Ag2 N16 O8, 2(C F3 O3 S), 3(C2 H3 N)'
_chemical_formula_sum            'C88 H77 Ag2 F6 N19 O14 S2'
_chemical_formula_weight         2018.54
_chemical_melting_point          ?
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.7082(7)
_cell_length_b                   19.4524(4)
_cell_length_c                   29.0297(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.092(2)
_cell_angle_gamma                90
_cell_volume                     17654.5(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    89682
_cell_measurement_temperature    153.15
_cell_measurement_theta_max      32.61
_cell_measurement_theta_min      1.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.9327
_exptl_absorpt_correction_T_min  0.7630
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             8240
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 0 -1 0.1294
4 2 2 0.1314
4 -2 2 0.2407
4 2 -4 0.1638
0 0 1 0.1904
0 -3 4 0.2084
-4 -2 -2 0.1089
-4 0 4 0.1539
0 3 -4 0.1947

_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            67336
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.186
_diffrn_reflns_theta_min         1.530
_diffrn_ambient_temperature      153.15
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.3 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo GeniX 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            Mo
_diffrn_source_type              'microfocus sealed X-ray tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15198
_reflns_number_total             19299
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.948
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1177
_refine_ls_number_reflns         19299
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0723
_refine_ls_restrained_S_all      1.216
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0190P)²+173.1268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1563
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C88B-C87B
 1.54 with sigma of 0.02
 N23B-C87B
 1.15 with sigma of 0.02
3. Others
 Fixed Sof: S2A(0.6) F4A(0.6) F5A(0.6) F6A(0.6) O12A(0.6) O13A(0.6) O14A(0.6)
 C82A(0.6) S2B(0.4) F4B(0.4) F5B(0.4) F6B(0.4) O12B(0.4) O13B(0.4) O14B(0.4)
 C82B(0.4) N23A(0.6) C87A(0.6) C88A(0.6) H88A(0.6) H88B(0.6) H88C(0.6)
 N23B(0.4) C87B(0.4) C88B(0.4) H88D(0.4) H88E(0.4) H88F(0.4)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C33(H33A,H33B), C48(H48A,H48B), C73(H73A,H73B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C11(H11), C12(H12), C14(H14),
 C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C29(H29),
  C30(H30), C32(H32), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40),
 C41(H41), C43(H43), C44(H44), C46(H46), C47(H47), C49(H49), C51(H51), C52(H52),
  C54(H54), C57(H57), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65),
 C67(H67), C69(H69), C70(H70), C72(H72), C75(H75), C76(H76), C78(H78), C79(H79),
  C80(H80)
4.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C26(H26A,H26B,H26C), C55(H55A,H55B,H55C), C66(H66A,H66B,
 H66C), C84(H84A,H84B,H84C), C88A(H88A,H88B,H88C), C86(H86A,H86B,H86C),
 C88B(H88D,H88E,H88F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Ag1 Ag -0.00315(2) 0.17251(2) 0.69614(2) 0.02687(10) Uani 1 1 d . . . . .
Ag2 Ag 0.01327(2) 0.19087(2) 0.54215(2) 0.03258(11) Uani 1 1 d . . . . .
O1 O -0.35706(15) 0.0247(3) 0.68062(19) 0.0563(13) Uani 1 1 d . . . . .
O2 O -0.14429(11) 0.0187(2) 0.66912(15) 0.0361(9) Uani 1 1 d . . . . .
O3 O -0.13623(12) 0.3331(2) 0.45938(15) 0.0406(10) Uani 1 1 d . . . . .
O4 O -0.35093(13) 0.3078(2) 0.31325(18) 0.0499(12) Uani 1 1 d . . . . .
O5 O 0.34563(14) 0.3810(3) 0.9027(2) 0.0634(16) Uani 1 1 d . . . . .
O6 O 0.12422(11) 0.35129(19) 0.76955(15) 0.0336(9) Uani 1 1 d . . . . .
O7 O 0.18437(12) 0.1378(2) 0.56446(16) 0.0389(10) Uani 1 1 d . . . . .
O8 O 0.3717(2) 0.3514(4) 0.5740(3) 0.093(2) Uani 1 1 d . . . . .
N1 N -0.03590(13) 0.0744(2) 0.69047(16) 0.0253(9) Uani 1 1 d . . . . .
N2 N 0.04979(13) 0.0715(2) 0.68583(15) 0.0251(9) Uani 1 1 d . . . . .
N3 N 0.09229(13) 0.0668(2) 0.68882(16) 0.0273(9) Uani 1 1 d . . . . .
N4 N 0.15403(13) 0.1221(2) 0.68639(16) 0.0285(10) Uani 1 1 d . . . . .
N5 N 0.15453(13) 0.2387(2) 0.66134(16) 0.0270(9) Uani 1 1 d . . . . .
N6 N 0.09164(13) 0.2996(2) 0.62933(16) 0.0280(9) Uani 1 1 d . . . . .
N7 N 0.04974(13) 0.2932(2) 0.60291(16) 0.0265(9) Uani 1 1 d . . . . .
N8 N -0.02796(13) 0.2830(2) 0.52916(17) 0.0293(10) Uani 1 1 d . . . . .
N9 N 0.02329(13) 0.2754(2) 0.70927(16) 0.0243(9) Uani 1 1 d . . . . .
N10 N -0.05440(13) 0.2610(2) 0.63705(16) 0.0264(9) Uani 1 1 d . . . . .
N11 N -0.09467(13) 0.2501(2) 0.60723(16) 0.0274(9) Uani 1 1 d . . . . .
N12 N -0.14171(13) 0.1697(2) 0.56138(15) 0.0284(9) Uani 1 1 d . . . . .
N13 N -0.11622(13) 0.0608(2) 0.54223(16) 0.0294(10) Uani 1 1 d . . . . .
N14 N -0.04375(14) 0.0383(2) 0.55786(17) 0.0309(10) Uani 1 1 d . . . . .
N15 N -0.00515(13) 0.0670(2) 0.56096(16) 0.0273(9) Uani 1 1 d . . . . .
N16 N 0.07006(13) 0.1240(2) 0.55189(16) 0.0271(9) Uani 1 1 d . . . . .
C1 C -0.3420(2) 0.0312(4) 0.6476(3) 0.0471(16) Uani 1 1 d . . . . .
H1 H -0.3598 0.0499 0.6183 0.056 Uiso 1 1 calc R . . . .
C2 C -0.29803(18) 0.0121(3) 0.6493(2) 0.0363(13) Uani 1 1 d . . . . .
C3 C -0.2837(2) 0.0223(4) 0.6092(2) 0.0454(16) Uani 1 1 d . . . . .
H3 H -0.3025 0.0411 0.5806 0.055 Uiso 1 1 calc R . . . .
C4 C -0.2428(2) 0.0054(4) 0.6105(2) 0.0462(16) Uani 1 1 d . . . . .
H4 H -0.2332 0.0132 0.5830 0.055 Uiso 1 1 calc R . . . .
C5 C -0.21518(17) -0.0230(3) 0.6517(2) 0.0368(13) Uani 1 1 d . . . . .
C6 C -0.22939(19) -0.0337(3) 0.6918(2) 0.0432(15) Uani 1 1 d . . . . .
H6 H -0.2107 -0.0533 0.7202 0.052 Uiso 1 1 calc R . . . .
C7 C -0.2702(2) -0.0161(4) 0.6906(2) 0.0444(15) Uani 1 1 d . . . . .
H7 H -0.2796 -0.0233 0.7182 0.053 Uiso 1 1 calc R . . . .
C8 C -0.16993(18) -0.0413(3) 0.6537(3) 0.0441(15) Uani 1 1 d . . . . .
H8A H -0.1594 -0.0795 0.6767 0.053 Uiso 1 1 calc R . . . .
H8B H -0.1686 -0.0559 0.6215 0.053 Uiso 1 1 calc R . . . .
C9 C -0.07808(16) 0.0728(3) 0.68432(19) 0.0276(11) Uani 1 1 d . . . . .
H9 H -0.0925 0.1145 0.6865 0.033 Uiso 1 1 calc R . . . .
C10 C -0.10155(17) 0.0116(3) 0.6747(2) 0.0304(11) Uani 1 1 d . . . . .
C11 C -0.08054(17) -0.0493(3) 0.6732(2) 0.0322(12) Uani 1 1 d . . . . .
H11 H -0.0957 -0.0916 0.6674 0.039 Uiso 1 1 calc R . . . .
C12 C -0.03670(17) -0.0475(3) 0.6802(2) 0.0300(11) Uani 1 1 d . . . . .
H12 H -0.0214 -0.0890 0.6799 0.036 Uiso 1 1 calc R . . . .
C13 C -0.01529(16) 0.0151(3) 0.68776(18) 0.0241(10) Uani 1 1 d . . . . .
C14 C 0.03046(16) 0.0152(3) 0.69095(18) 0.0260(11) Uani 1 1 d . . . . .
H14 H 0.0460 -0.0267 0.6969 0.031 Uiso 1 1 calc R . . . .
C15 C 0.11535(17) 0.0021(3) 0.7004(2) 0.0346(13) Uani 1 1 d . . . . .
H15A H 0.1028 -0.0317 0.6751 0.052 Uiso 1 1 calc GR . . . .
H15B H 0.1133 -0.0149 0.7314 0.052 Uiso 1 1 calc GR . . . .
H15C H 0.1455 0.0094 0.7024 0.052 Uiso 1 1 calc GR . . . .
C16 C 0.11135(15) 0.1253(3) 0.67738(18) 0.0242(10) Uani 1 1 d . . . . .
C17 C 0.08798(15) 0.1836(3) 0.65773(18) 0.0248(10) Uani 1 1 d . . . . .
H17 H 0.0577 0.1850 0.6502 0.030 Uiso 1 1 calc R . . . .
C18 C 0.11121(15) 0.2394(3) 0.64973(18) 0.0246(10) Uani 1 1 d . . . . .
C19 C 0.17333(15) 0.1794(3) 0.67798(18) 0.0259(10) Uani 1 1 d . . . . .
C20 C 0.22065(16) 0.1765(3) 0.68896(19) 0.0310(12) Uani 1 1 d . . . . .
C21 C 0.24197(18) 0.1138(3) 0.6984(2) 0.0382(14) Uani 1 1 d . . . . .
H21 H 0.2262 0.0723 0.6963 0.046 Uiso 1 1 calc R . . . .
C22 C 0.28665(19) 0.1121(4) 0.7112(2) 0.0479(17) Uani 1 1 d . . . . .
H22 H 0.3013 0.0694 0.7181 0.058 Uiso 1 1 calc R . . . .
C23 C 0.30939(19) 0.1719(4) 0.7137(3) 0.056(2) Uani 1 1 d . . . . .
H23 H 0.3397 0.1705 0.7227 0.068 Uiso 1 1 calc R . . . .
C24 C 0.28853(19) 0.2339(4) 0.7034(3) 0.0510(18) Uani 1 1 d . . . . .
H24 H 0.3045 0.2750 0.7047 0.061 Uiso 1 1 calc R . . . .
C25 C 0.24424(18) 0.2366(4) 0.6909(2) 0.0411(15) Uani 1 1 d . . . . .
H25 H 0.2300 0.2796 0.6837 0.049 Uiso 1 1 calc R . . . .
C26 C 0.11446(18) 0.3642(3) 0.6327(2) 0.0356(13) Uani 1 1 d . . . . .
H26A H 0.1024 0.3978 0.6502 0.053 Uiso 1 1 calc GR . . . .
H26B H 0.1117 0.3816 0.6002 0.053 Uiso 1 1 calc GR . . . .
H26C H 0.1448 0.3570 0.6499 0.053 Uiso 1 1 calc GR . . . .
C27 C 0.02880(17) 0.3478(3) 0.58511(19) 0.0294(11) Uani 1 1 d . . . . .
H27 H 0.0417 0.3917 0.5928 0.035 Uiso 1 1 calc R . . . .
C28 C -0.01470(16) 0.3423(3) 0.55308(19) 0.0281(11) Uani 1 1 d . . . . .
C29 C -0.04206(18) 0.3992(3) 0.5468(2) 0.0356(13) Uani 1 1 d . . . . .
H29 H -0.0326 0.4406 0.5640 0.043 Uiso 1 1 calc R . . . .
C30 C -0.08276(18) 0.3945(3) 0.5155(2) 0.0371(13) Uani 1 1 d . . . . .
H30 H -0.1016 0.4327 0.5109 0.045 Uiso 1 1 calc R . . . .
C31 C -0.09594(16) 0.3341(3) 0.4908(2) 0.0328(12) Uani 1 1 d . . . . .
C32 C -0.06762(16) 0.2792(3) 0.4983(2) 0.0295(11) Uani 1 1 d . . . . .
H32 H -0.0765 0.2377 0.4811 0.035 Uiso 1 1 calc R . . . .
C33 C -0.14905(17) 0.2705(3) 0.4328(2) 0.0368(13) Uani 1 1 d . . . . .
H33A H -0.1496 0.2321 0.4549 0.044 Uiso 1 1 calc R . . . .
H33B H -0.1288 0.2588 0.4144 0.044 Uiso 1 1 calc R . . . .
C34 C -0.19305(17) 0.2831(3) 0.3990(2) 0.0328(12) Uani 1 1 d . . . . .
C35 C -0.22922(19) 0.2708(4) 0.4139(2) 0.0479(17) Uani 1 1 d . . . . .
H35 H -0.2259 0.2532 0.4453 0.057 Uiso 1 1 calc R . . . .
C36 C -0.26939(19) 0.2838(4) 0.3841(2) 0.0463(16) Uani 1 1 d . . . . .
H36 H -0.2937 0.2749 0.3947 0.056 Uiso 1 1 calc R . . . .
C37 C -0.27449(17) 0.3099(3) 0.3383(2) 0.0341(12) Uani 1 1 d . . . . .
C38 C -0.23884(18) 0.3219(3) 0.3228(2) 0.0399(14) Uani 1 1 d . . . . .
H38 H -0.2423 0.3400 0.2915 0.048 Uiso 1 1 calc R . . . .
C39 C -0.19822(18) 0.3075(3) 0.3529(2) 0.0379(13) Uani 1 1 d . . . . .
H39 H -0.1739 0.3144 0.3419 0.045 Uiso 1 1 calc R . . . .
C40 C -0.31763(19) 0.3248(4) 0.3058(2) 0.0445(15) Uani 1 1 d . . . . .
H40 H -0.3195 0.3494 0.2770 0.053 Uiso 1 1 calc R . . . .
C41 C 0.32529(19) 0.3653(3) 0.8617(3) 0.0486(17) Uani 1 1 d . . . . .
H41 H 0.3399 0.3427 0.8421 0.058 Uiso 1 1 calc R . . . .
C42 C 0.27913(17) 0.3793(3) 0.8406(2) 0.0355(13) Uani 1 1 d . . . . .
C43 C 0.25631(19) 0.4150(3) 0.8660(2) 0.0426(15) Uani 1 1 d . . . . .
H43 H 0.2703 0.4315 0.8975 0.051 Uiso 1 1 calc R . . . .
C44 C 0.21281(18) 0.4266(3) 0.8456(2) 0.0368(13) Uani 1 1 d . . . . .
H44 H 0.1970 0.4512 0.8630 0.044 Uiso 1 1 calc R . . . .
C45 C 0.19265(17) 0.4022(3) 0.7996(2) 0.0297(11) Uani 1 1 d . . . . .
C46 C 0.2153(2) 0.3640(3) 0.7749(2) 0.0398(14) Uani 1 1 d . . . . .
H46 H 0.2011 0.3450 0.7443 0.048 Uiso 1 1 calc R . . . .
C47 C 0.25876(19) 0.3536(3) 0.7952(2) 0.0405(14) Uani 1 1 d . . . . .
H47 H 0.2746 0.3289 0.7780 0.049 Uiso 1 1 calc R . . . .
C48 C 0.14578(17) 0.4166(3) 0.7762(2) 0.0343(13) Uani 1 1 d . . . . .
H48A H 0.1344 0.4467 0.7970 0.041 Uiso 1 1 calc R . . . .
H48B H 0.1416 0.4397 0.7448 0.041 Uiso 1 1 calc R . . . .
C49 C 0.06344(15) 0.2854(3) 0.73537(18) 0.0243(10) Uani 1 1 d . . . . .
H49 H 0.0802 0.2466 0.7492 0.029 Uiso 1 1 calc R . . . .
C50 C 0.08219(16) 0.3507(3) 0.74352(19) 0.0270(11) Uani 1 1 d . . . . .
C51 C 0.05753(17) 0.4074(3) 0.7251(2) 0.0313(12) Uani 1 1 d . . . . .
H51 H 0.0691 0.4524 0.7308 0.038 Uiso 1 1 calc R . . . .
C52 C 0.01534(18) 0.3971(3) 0.6979(2) 0.0324(12) Uani 1 1 d . . . . .
H52 H -0.0024 0.4354 0.6850 0.039 Uiso 1 1 calc R . . . .
C53 C -0.00104(16) 0.3305(3) 0.68951(19) 0.0253(10) Uani 1 1 d . . . . .
C54 C -0.04431(16) 0.3194(3) 0.65778(19) 0.0269(11) Uani 1 1 d . . . . .
H54 H -0.0649 0.3553 0.6525 0.032 Uiso 1 1 calc R . . . .
C55 C -0.12836(17) 0.3009(3) 0.6029(2) 0.0356(13) Uani 1 1 d . . . . .
H55A H -0.1551 0.2839 0.5806 0.053 Uiso 1 1 calc GR . . . .
H55B H -0.1202 0.3441 0.5906 0.053 Uiso 1 1 calc GR . . . .
H55C H -0.1324 0.3089 0.6346 0.053 Uiso 1 1 calc GR . . . .
C56 C -0.10099(15) 0.1880(3) 0.58291(18) 0.0254(10) Uani 1 1 d . . . . .
C57 C -0.06641(16) 0.1470(3) 0.58193(18) 0.0276(11) Uani 1 1 d . . . . .
H57 H -0.0377 0.1622 0.5952 0.033 Uiso 1 1 calc R . . . .
C58 C -0.07579(16) 0.0833(3) 0.56083(19) 0.0285(11) Uani 1 1 d . . . . .
C59 C -0.14677(16) 0.1061(3) 0.54228(18) 0.0273(11) Uani 1 1 d . . . . .
C60 C -0.19163(16) 0.0826(3) 0.51887(19) 0.0304(12) Uani 1 1 d . . . . .
C61 C -0.22554(18) 0.1274(3) 0.5113(2) 0.0386(14) Uani 1 1 d . . . . .
H61 H -0.2203 0.1741 0.5207 0.046 Uiso 1 1 calc R . . . .
C62 C -0.26747(19) 0.1055(4) 0.4901(2) 0.0459(16) Uani 1 1 d . . . . .
H62 H -0.2905 0.1371 0.4852 0.055 Uiso 1 1 calc R . . . .
C63 C -0.27545(19) 0.0376(4) 0.4762(2) 0.0439(16) Uani 1 1 d . . . . .
H63 H -0.3039 0.0224 0.4616 0.053 Uiso 1 1 calc R . . . .
C64 C -0.24189(19) -0.0079(4) 0.4838(2) 0.0438(15) Uani 1 1 d . . . . .
H64 H -0.2473 -0.0546 0.4743 0.053 Uiso 1 1 calc R . . . .
C65 C -0.20006(18) 0.0142(3) 0.5053(2) 0.0343(12) Uani 1 1 d . . . . .
H65 H -0.1771 -0.0177 0.5108 0.041 Uiso 1 1 calc R . . . .
C66 C -0.04995(18) -0.0358(3) 0.5567(2) 0.0311(12) Uani 1 1 d . . . . .
H66A H -0.0342 -0.0554 0.5879 0.047 Uiso 1 1 calc GR . . . .
H66B H -0.0393 -0.0558 0.5314 0.047 Uiso 1 1 calc GR . . . .
H66C H -0.0805 -0.0460 0.5499 0.047 Uiso 1 1 calc GR . . . .
C67 C 0.02732(17) 0.0277(3) 0.56319(19) 0.0295(11) Uani 1 1 d . . . . .
H67 H 0.0245 -0.0207 0.5650 0.035 Uiso 1 1 calc R . . . .
C68 C 0.06804(16) 0.0576(3) 0.56297(19) 0.0268(11) Uani 1 1 d . . . . .
C69 C 0.10392(17) 0.0149(3) 0.5725(2) 0.0334(12) Uani 1 1 d . . . . .
H69 H 0.1016 -0.0328 0.5784 0.040 Uiso 1 1 calc R . . . .
C70 C 0.14275(18) 0.0429(3) 0.5731(2) 0.0375(13) Uani 1 1 d . . . . .
H70 H 0.1677 0.0150 0.5804 0.045 Uiso 1 1 calc R . . . .
C71 C 0.14513(16) 0.1122(3) 0.5629(2) 0.0312(12) Uani 1 1 d . . . . .
C72 C 0.10782(16) 0.1512(3) 0.55172(19) 0.0279(11) Uani 1 1 d . . . . .
H72 H 0.1091 0.1983 0.5437 0.033 Uiso 1 1 calc R . . . .
C73 C 0.18744(17) 0.2096(3) 0.5578(2) 0.0333(12) Uani 1 1 d . . . . .
H73A H 0.1766 0.2347 0.5815 0.040 Uiso 1 1 calc R . . . .
H73B H 0.1696 0.2225 0.5251 0.040 Uiso 1 1 calc R . . . .
C74 C 0.23321(17) 0.2296(3) 0.5641(2) 0.0314(12) Uani 1 1 d . . . . .
C75 C 0.26683(17) 0.1835(3) 0.5812(2) 0.0370(13) Uani 1 1 d . . . . .
H75 H 0.2614 0.1379 0.5896 0.044 Uiso 1 1 calc R . . . .
C76 C 0.30856(19) 0.2049(3) 0.5858(2) 0.0424(15) Uani 1 1 d . . . . .
H76 H 0.3316 0.1734 0.5966 0.051 Uiso 1 1 calc R . . . .
C77 C 0.3166(2) 0.2718(4) 0.5746(2) 0.0430(15) Uani 1 1 d . . . . .
C78 C 0.2828(2) 0.3176(4) 0.5583(2) 0.0491(16) Uani 1 1 d . . . . .
H78 H 0.2882 0.3635 0.5506 0.059 Uiso 1 1 calc R . . . .
C79 C 0.2416(2) 0.2970(3) 0.5532(2) 0.0426(14) Uani 1 1 d . . . . .
H79 H 0.2187 0.3287 0.5422 0.051 Uiso 1 1 calc R . . . .
C80 C 0.3614(2) 0.2942(5) 0.5804(3) 0.065(2) Uani 1 1 d . . . . .
H80 H 0.3833 0.2606 0.5899 0.078 Uiso 1 1 calc R . . . .
S2A S -0.04102(8) 0.18090(13) 0.39660(9) 0.0383(5) Uiso 0.6 1 d . . P A 1
F4A F 0.0073(3) 0.2855(4) 0.4353(3) 0.075(2) Uiso 0.6 1 d . . P A 1
F5A F 0.0146(3) 0.2524(5) 0.3675(3) 0.073(2) Uiso 0.6 1 d . . P A 1
F6A F 0.0423(3) 0.1952(4) 0.4336(3) 0.072(2) Uiso 0.6 1 d . . P A 1
O12A O -0.0438(4) 0.1511(6) 0.4410(4) 0.067(4) Uiso 0.6 1 d . . P A 1
O13A O -0.0737(3) 0.2316(4) 0.3767(3) 0.052(2) Uiso 0.6 1 d . . P A 1
O14A O -0.0363(2) 0.1294(4) 0.3630(3) 0.0489(19) Uiso 0.6 1 d . . P A 1
C82A C 0.0090(3) 0.2299(5) 0.4089(4) 0.035(2) Uiso 0.6 1 d . . P A 1
S1 S -0.08703(7) 0.52352(14) 0.62727(9) 0.0735(7) Uani 1 1 d . . . . .
F1 F -0.0550(4) 0.5669(5) 0.7125(3) 0.189(5) Uani 1 1 d . . . . .
F2 F -0.0734(3) 0.6458(3) 0.6603(4) 0.189(5) Uani 1 1 d . . . . .
F3 F -0.1189(4) 0.5890(4) 0.6846(6) 0.262(8) Uani 1 1 d . . . . .
O9 O -0.04377(19) 0.5219(4) 0.6238(2) 0.0785(18) Uani 1 1 d . . . . .
O10 O -0.1182(3) 0.5511(6) 0.5867(4) 0.160(5) Uani 1 1 d . . . . .
O11 O -0.0988(2) 0.4611(3) 0.6461(3) 0.095(2) Uani 1 1 d . . . . .
C81 C -0.0809(5) 0.5836(5) 0.6721(6) 0.102(4) Uani 1 1 d . . . . .
S2B S -0.08930(13) 0.1880(2) 0.29003(17) 0.0438(9) Uiso 0.4 1 d . . P B 2
F4B F -0.0376(4) 0.2757(7) 0.2695(5) 0.080(4) Uiso 0.4 1 d . . P B 2
F5B F -0.0981(6) 0.2680(10) 0.2149(7) 0.120(6) Uiso 0.4 1 d . . P B 2
F6B F -0.0520(5) 0.1968(8) 0.2209(5) 0.090(4) Uiso 0.4 1 d . . P B 2
O12B O -0.1014(4) 0.2412(7) 0.3173(5) 0.066(4) Uiso 0.4 1 d . . P B 2
O13B O -0.0541(5) 0.1463(8) 0.3153(6) 0.076(4) Uiso 0.4 1 d . . P B 2
O14B O -0.1245(5) 0.1534(9) 0.2467(6) 0.056(4) Uiso 0.4 1 d . . P B 2
C82B C -0.0705(10) 0.2341(16) 0.2424(12) 0.077(8) Uiso 0.4 1 d . . P B 2
N21 N -0.4492(2) 0.0232(4) 0.5830(3) 0.0691(19) Uani 1 1 d . . . . .
C83 C -0.4502(2) 0.0575(4) 0.6143(4) 0.059(2) Uani 1 1 d . . . . .
C84 C -0.4500(3) 0.1019(5) 0.6548(4) 0.079(3) Uani 1 1 d . . . . .
H84A H -0.4415 0.1485 0.6486 0.118 Uiso 1 1 calc GR . . . .
H84B H -0.4296 0.0839 0.6842 0.118 Uiso 1 1 calc GR . . . .
H84C H -0.4787 0.1030 0.6589 0.118 Uiso 1 1 calc GR . . . .
N23A N -0.1278(4) 0.1506(7) 0.2610(5) 0.061(4) Uiso 0.6 1 d . . P C 1
C87A C -0.0968(5) 0.1854(8) 0.2592(6) 0.066(4) Uiso 0.6 1 d . . P C 1
C88A C -0.0624(6) 0.2287(10) 0.2618(8) 0.080(6) Uiso 0.6 1 d . . P C 1
H88A H -0.0724 0.2695 0.2419 0.120 Uiso 0.6 1 calc GR . P C 1
H88B H -0.0412 0.2043 0.2500 0.120 Uiso 0.6 1 calc GR . P C 1
H88C H -0.0493 0.2427 0.2953 0.120 Uiso 0.6 1 calc GR . P C 1
N22 N 0.1066(3) 0.3182(5) 0.5098(4) 0.120(4) Uani 1 1 d . . . . .
C85 C 0.0823(3) 0.3595(5) 0.4981(3) 0.074(3) Uani 1 1 d . . . . .
C86 C 0.0510(3) 0.4161(5) 0.4847(3) 0.075(3) Uani 1 1 d . . . . .
H86A H 0.0547 0.4403 0.4567 0.112 Uiso 1 1 calc GR . . . .
H86B H 0.0556 0.4481 0.5118 0.112 Uiso 1 1 calc GR . . . .
H86C H 0.0220 0.3973 0.4769 0.112 Uiso 1 1 calc GR . . . .
N23B N -0.0302(5) 0.1564(8) 0.4456(6) 0.036(4) Uiso 0.4 1 d D . P D 2
C87B C -0.0085(8) 0.1875(14) 0.4257(9) 0.089(7) Uiso 0.4 1 d D . P D 2
C88B C 0.0229(8) 0.2131(15) 0.3953(10) 0.087(8) Uiso 0.4 1 d D . P D 2
H88D H 0.0093 0.2045 0.3610 0.131 Uiso 0.4 1 calc GR . P D 2
H88E H 0.0500 0.1880 0.4060 0.131 Uiso 0.4 1 calc GR . P D 2
H88F H 0.0283 0.2625 0.4006 0.131 Uiso 0.4 1 calc GR . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag1 3.0727(8) 2_556 ?
Ag1 N1 2.171(4) . ?
Ag1 N9 2.169(4) . ?
Ag2 N8 2.207(4) . ?
Ag2 N15 2.581(5) . ?
Ag2 N16 2.216(4) . ?
O1 C1 1.206(8) . ?
O2 C8 1.430(7) . ?
O2 C10 1.366(6) . ?
O3 C31 1.364(6) . ?
O3 C33 1.437(7) . ?
O4 C40 1.216(8) . ?
O5 C41 1.221(9) . ?
O6 C48 1.438(6) . ?
O6 C50 1.360(6) . ?
O7 C71 1.365(6) . ?
O7 C73 1.418(7) . ?
O8 C80 1.193(10) . ?
N1 C9 1.338(6) . ?
N1 C13 1.349(6) . ?
N2 N3 1.370(6) . ?
N2 C14 1.294(7) . ?
N3 C15 1.455(6) . ?
N3 C16 1.383(7) . ?
N4 C16 1.344(6) . ?
N4 C19 1.340(7) . ?
N5 C18 1.357(6) . ?
N5 C19 1.330(7) . ?
N6 N7 1.366(6) . ?
N6 C18 1.382(7) . ?
N6 C26 1.450(7) . ?
N7 C27 1.286(7) . ?
N8 C28 1.350(7) . ?
N8 C32 1.345(6) . ?
N9 C49 1.323(6) . ?
N9 C53 1.357(6) . ?
N10 N11 1.364(6) . ?
N10 C54 1.282(7) . ?
N11 C55 1.458(7) . ?
N11 C56 1.384(7) . ?
N12 C56 1.342(6) . ?
N12 C59 1.346(7) . ?
N13 C58 1.347(7) . ?
N13 C59 1.333(7) . ?
N14 N15 1.359(6) . ?
N14 C58 1.388(7) . ?
N14 C66 1.454(7) . ?
N15 C67 1.294(7) . ?
N16 C68 1.339(7) . ?
N16 C72 1.344(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.471(8) . ?
C2 C3 1.392(9) . ?
C2 C7 1.386(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.368(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(9) . ?
C5 C6 1.392(9) . ?
C5 C8 1.507(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.369(9) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C10 1.400(7) . ?
C10 C11 1.376(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(7) . ?
C13 C14 1.472(7) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.393(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(7) . ?
C19 C20 1.487(7) . ?
C20 C21 1.391(8) . ?
C20 C25 1.394(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.399(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.372(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(8) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.457(7) . ?
C28 C29 1.401(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(8) . ?
C31 C32 1.388(7) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.505(7) . ?
C34 C35 1.395(8) . ?
C34 C39 1.381(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.368(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(8) . ?
C37 C38 1.388(8) . ?
C37 C40 1.478(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(8) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.478(8) . ?
C42 C43 1.380(9) . ?
C42 C47 1.384(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.390(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(8) . ?
C45 C46 1.389(8) . ?
C45 C48 1.509(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(8) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49 0.9500 . ?
C49 C50 1.400(7) . ?
C50 C51 1.378(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.388(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.396(7) . ?
C53 C54 1.460(7) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.391(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.376(8) . ?
C59 C60 1.496(7) . ?
C60 C61 1.377(8) . ?
C60 C65 1.392(8) . ?
C61 H61 0.9500 . ?
C61 C62 1.395(8) . ?
C62 H62 0.9500 . ?
C62 C63 1.383(10) . ?
C63 H63 0.9500 . ?
C63 C64 1.377(10) . ?
C64 H64 0.9500 . ?
C64 C65 1.395(8) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67 0.9500 . ?
C67 C68 1.455(7) . ?
C68 C69 1.398(7) . ?
C69 H69 0.9500 . ?
C69 C70 1.377(8) . ?
C70 H70 0.9500 . ?
C70 C71 1.386(8) . ?
C71 C72 1.392(7) . ?
C72 H72 0.9500 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.505(7) . ?
C74 C75 1.392(8) . ?
C74 C79 1.394(9) . ?
C75 H75 0.9500 . ?
C75 C76 1.395(8) . ?
C76 H76 0.9500 . ?
C76 C77 1.385(9) . ?
C77 C78 1.392(10) . ?
C77 C80 1.489(9) . ?
C78 H78 0.9500 . ?
C78 C79 1.371(9) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
S2A O12A 1.440(12) . ?
S2A O13A 1.443(8) . ?
S2A O14A 1.438(8) . ?
S2A C82A 1.835(11) . ?
F4A C82A 1.336(13) . ?
F5A C82A 1.340(14) . ?
F6A C82A 1.303(13) . ?
S1 O9 1.448(6) . ?
S1 O10 1.419(8) . ?
S1 O11 1.429(6) . ?
S1 C81 1.717(13) . ?
F1 C81 1.270(16) . ?
F2 C81 1.299(11) . ?
F3 C81 1.398(14) . ?
S2B O12B 1.427(15) . ?
S2B O13B 1.424(16) . ?
S2B O14B 1.584(17) . ?
S2B C82B 1.89(3) . ?
F4B C82B 1.39(3) . ?
F5B C82B 1.21(3) . ?
F6B C82B 1.23(3) . ?
N21 C83 1.135(11) . ?
C83 C84 1.457(13) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
N23A C87A 1.23(2) . ?
C87A C88A 1.39(2) . ?
C88A H88A 0.9800 . ?
C88A H88B 0.9800 . ?
C88A H88C 0.9800 . ?
N22 C85 1.113(11) . ?
C85 C86 1.474(11) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
N23B C87B 1.204(16) . ?
C87B C88B 1.614(18) . ?
C88B H88D 0.9800 . ?
C88B H88E 0.9800 . ?
C88B H88F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 Ag1 87.78(12) . 2_556 ?
N9 Ag1 Ag1 85.25(12) . 2_556 ?
N9 Ag1 N1 170.69(16) . . ?
N8 Ag2 N15 128.69(15) . . ?
N8 Ag2 N16 160.92(17) . . ?
N16 Ag2 N15 70.39(15) . . ?
C10 O2 C8 116.0(4) . . ?
C31 O3 C33 116.3(4) . . ?
C50 O6 C48 117.2(4) . . ?
C71 O7 C73 117.3(4) . . ?
C9 N1 Ag1 119.8(3) . . ?
C9 N1 C13 119.0(4) . . ?
C13 N1 Ag1 120.8(3) . . ?
C14 N2 N3 117.3(4) . . ?
N2 N3 C15 121.2(4) . . ?
N2 N3 C16 116.8(4) . . ?
C16 N3 C15 121.8(4) . . ?
C19 N4 C16 116.4(5) . . ?
C19 N5 C18 115.9(4) . . ?
N7 N6 C18 115.2(4) . . ?
N7 N6 C26 121.9(4) . . ?
C18 N6 C26 122.8(4) . . ?
C27 N7 N6 118.6(4) . . ?
C28 N8 Ag2 121.2(3) . . ?
C32 N8 Ag2 119.4(4) . . ?
C32 N8 C28 119.4(5) . . ?
C49 N9 Ag1 120.9(3) . . ?
C49 N9 C53 119.0(4) . . ?
C53 N9 Ag1 120.0(3) . . ?
C54 N10 N11 120.2(4) . . ?
N10 N11 C55 120.9(4) . . ?
N10 N11 C56 115.6(4) . . ?
C56 N11 C55 123.5(4) . . ?
C56 N12 C59 114.9(4) . . ?
C59 N13 C58 115.6(5) . . ?
N15 N14 C58 116.1(4) . . ?
N15 N14 C66 121.9(4) . . ?
C58 N14 C66 121.6(4) . . ?
N14 N15 Ag2 129.8(3) . . ?
C67 N15 Ag2 108.8(4) . . ?
C67 N15 N14 119.6(5) . . ?
C68 N16 Ag2 119.9(3) . . ?
C68 N16 C72 119.4(4) . . ?
C72 N16 Ag2 120.4(4) . . ?
O1 C1 H1 117.6 . . ?
O1 C1 C2 124.7(7) . . ?
C2 C1 H1 117.6 . . ?
C3 C2 C1 120.1(6) . . ?
C7 C2 C1 121.1(6) . . ?
C7 C2 C3 118.8(6) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(6) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(6) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 119.4(6) . . ?
C4 C5 C8 120.8(6) . . ?
C6 C5 C8 119.8(6) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(6) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.6(6) . . ?
C6 C7 H7 119.7 . . ?
O2 C8 C5 107.3(5) . . ?
O2 C8 H8A 110.2 . . ?
O2 C8 H8B 110.2 . . ?
C5 C8 H8A 110.2 . . ?
C5 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
N1 C9 H9 119.0 . . ?
N1 C9 C10 122.0(5) . . ?
C10 C9 H9 119.0 . . ?
O2 C10 C9 114.8(5) . . ?
O2 C10 C11 126.0(5) . . ?
C11 C10 C9 119.2(5) . . ?
C10 C11 H11 120.7 . . ?
C10 C11 C12 118.6(5) . . ?
C12 C11 H11 120.7 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.7(5) . . ?
C13 C12 H12 120.2 . . ?
N1 C13 C12 121.4(5) . . ?
N1 C13 C14 120.8(4) . . ?
C12 C13 C14 117.8(5) . . ?
N2 C14 C13 121.0(5) . . ?
N2 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 122.4(4) . . ?
N4 C16 N3 115.5(4) . . ?
N4 C16 C17 122.1(5) . . ?
C16 C17 H17 121.8 . . ?
C18 C17 C16 116.5(4) . . ?
C18 C17 H17 121.8 . . ?
N5 C18 N6 115.6(4) . . ?
N5 C18 C17 122.4(5) . . ?
N6 C18 C17 122.0(4) . . ?
N4 C19 C20 116.4(5) . . ?
N5 C19 N4 126.6(4) . . ?
N5 C19 C20 116.9(5) . . ?
C21 C20 C19 120.4(5) . . ?
C21 C20 C25 119.2(5) . . ?
C25 C20 C19 120.3(5) . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(6) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.1(7) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(6) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.3(7) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.1(7) . . ?
C24 C25 H25 120.0 . . ?
N6 C26 H26A 109.5 . . ?
N6 C26 H26B 109.5 . . ?
N6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N7 C27 H27 120.0 . . ?
N7 C27 C28 120.0(5) . . ?
C28 C27 H27 120.0 . . ?
N8 C28 C27 119.8(5) . . ?
N8 C28 C29 120.7(5) . . ?
C29 C28 C27 119.4(5) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.4(6) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(5) . . ?
C31 C30 H30 120.2 . . ?
O3 C31 C30 117.0(5) . . ?
O3 C31 C32 124.2(5) . . ?
C30 C31 C32 118.8(5) . . ?
N8 C32 C31 122.1(5) . . ?
N8 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
O3 C33 H33A 110.4 . . ?
O3 C33 H33B 110.4 . . ?
O3 C33 C34 106.5(4) . . ?
H33A C33 H33B 108.6 . . ?
C34 C33 H33A 110.4 . . ?
C34 C33 H33B 110.4 . . ?
C35 C34 C33 120.4(6) . . ?
C39 C34 C33 120.6(5) . . ?
C39 C34 C35 119.1(5) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.1(6) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.8(6) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C38 119.8(5) . . ?
C36 C37 C40 120.5(5) . . ?
C38 C37 C40 119.7(6) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.1(6) . . ?
C39 C38 H38 119.9 . . ?
C34 C39 C38 120.1(5) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
O4 C40 C37 124.8(6) . . ?
O4 C40 H40 117.6 . . ?
C37 C40 H40 117.6 . . ?
O5 C41 H41 118.2 . . ?
O5 C41 C42 123.6(7) . . ?
C42 C41 H41 118.2 . . ?
C43 C42 C41 121.3(6) . . ?
C43 C42 C47 120.4(5) . . ?
C47 C42 C41 118.3(6) . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0(6) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.5(6) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 C46 120.3(5) . . ?
C44 C45 C48 120.2(5) . . ?
C46 C45 C48 119.5(5) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.7(6) . . ?
C47 C46 H46 120.1 . . ?
C42 C47 H47 120.0 . . ?
C46 C47 C42 120.0(6) . . ?
C46 C47 H47 120.0 . . ?
O6 C48 C45 106.9(4) . . ?
O6 C48 H48A 110.3 . . ?
O6 C48 H48B 110.3 . . ?
C45 C48 H48A 110.3 . . ?
C45 C48 H48B 110.3 . . ?
H48A C48 H48B 108.6 . . ?
N9 C49 H49 118.6 . . ?
N9 C49 C50 122.8(5) . . ?
C50 C49 H49 118.6 . . ?
O6 C50 C49 115.0(4) . . ?
O6 C50 C51 126.1(5) . . ?
C51 C50 C49 118.9(5) . . ?
C50 C51 H51 120.8 . . ?
C50 C51 C52 118.4(5) . . ?
C52 C51 H51 120.8 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0(5) . . ?
C53 C52 H52 120.0 . . ?
N9 C53 C52 120.8(5) . . ?
N9 C53 C54 119.3(4) . . ?
C52 C53 C54 119.9(5) . . ?
N10 C54 C53 119.7(5) . . ?
N10 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
N11 C55 H55A 109.5 . . ?
N11 C55 H55B 109.5 . . ?
N11 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N11 C56 C57 120.7(4) . . ?
N12 C56 N11 116.6(5) . . ?
N12 C56 C57 122.7(5) . . ?
C56 C57 H57 121.7 . . ?
C58 C57 C56 116.7(5) . . ?
C58 C57 H57 121.7 . . ?
N13 C58 N14 116.1(5) . . ?
N13 C58 C57 122.4(5) . . ?
C57 C58 N14 121.5(5) . . ?
N12 C59 C60 117.0(5) . . ?
N13 C59 N12 127.4(5) . . ?
N13 C59 C60 115.7(5) . . ?
C61 C60 C59 121.0(5) . . ?
C61 C60 C65 118.5(5) . . ?
C65 C60 C59 120.4(5) . . ?
C60 C61 H61 119.4 . . ?
C60 C61 C62 121.2(6) . . ?
C62 C61 H61 119.4 . . ?
C61 C62 H62 120.1 . . ?
C63 C62 C61 119.8(6) . . ?
C63 C62 H62 120.1 . . ?
C62 C63 H63 120.2 . . ?
C64 C63 C62 119.6(5) . . ?
C64 C63 H63 120.2 . . ?
C63 C64 H64 119.9 . . ?
C63 C64 C65 120.3(6) . . ?
C65 C64 H64 119.9 . . ?
C60 C65 C64 120.5(6) . . ?
C60 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
N14 C66 H66A 109.5 . . ?
N14 C66 H66B 109.5 . . ?
N14 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N15 C67 H67 119.9 . . ?
N15 C67 C68 120.2(5) . . ?
C68 C67 H67 119.9 . . ?
N16 C68 C67 119.8(5) . . ?
N16 C68 C69 121.6(5) . . ?
C69 C68 C67 118.6(5) . . ?
C68 C69 H69 120.5 . . ?
C70 C69 C68 119.0(5) . . ?
C70 C69 H69 120.5 . . ?
C69 C70 H70 120.3 . . ?
C69 C70 C71 119.4(5) . . ?
C71 C70 H70 120.3 . . ?
O7 C71 C70 117.3(5) . . ?
O7 C71 C72 124.1(5) . . ?
C70 C71 C72 118.6(5) . . ?
N16 C72 C71 121.9(5) . . ?
N16 C72 H72 119.0 . . ?
C71 C72 H72 119.0 . . ?
O7 C73 H73A 109.6 . . ?
O7 C73 H73B 109.6 . . ?
O7 C73 C74 110.2(4) . . ?
H73A C73 H73B 108.1 . . ?
C74 C73 H73A 109.6 . . ?
C74 C73 H73B 109.6 . . ?
C75 C74 C73 122.0(5) . . ?
C75 C74 C79 119.9(5) . . ?
C79 C74 C73 118.0(5) . . ?
C74 C75 H75 120.3 . . ?
C74 C75 C76 119.3(6) . . ?
C76 C75 H75 120.3 . . ?
C75 C76 H76 119.8 . . ?
C77 C76 C75 120.4(6) . . ?
C77 C76 H76 119.8 . . ?
C76 C77 C78 119.6(6) . . ?
C76 C77 C80 119.8(7) . . ?
C78 C77 C80 120.6(7) . . ?
C77 C78 H78 119.7 . . ?
C79 C78 C77 120.5(6) . . ?
C79 C78 H78 119.7 . . ?
C74 C79 H79 119.9 . . ?
C78 C79 C74 120.2(6) . . ?
C78 C79 H79 119.9 . . ?
O8 C80 C77 124.8(9) . . ?
O8 C80 H80 117.6 . . ?
C77 C80 H80 117.6 . . ?
O12A S2A O13A 113.5(6) . . ?
O12A S2A C82A 108.8(6) . . ?
O13A S2A C82A 103.6(5) . . ?
O14A S2A O12A 111.9(6) . . ?
O14A S2A O13A 114.7(5) . . ?
O14A S2A C82A 103.2(5) . . ?
F4A C82A S2A 110.3(8) . . ?
F4A C82A F5A 106.8(9) . . ?
F5A C82A S2A 110.2(7) . . ?
F6A C82A S2A 113.1(7) . . ?
F6A C82A F4A 105.7(9) . . ?
F6A C82A F5A 110.4(10) . . ?
O9 S1 C81 99.7(6) . . ?
O10 S1 O9 115.4(5) . . ?
O10 S1 O11 115.5(6) . . ?
O10 S1 C81 105.5(7) . . ?
O11 S1 O9 112.7(4) . . ?
O11 S1 C81 105.9(5) . . ?
F1 C81 S1 115.0(9) . . ?
F1 C81 F2 110.9(14) . . ?
F1 C81 F3 100.5(13) . . ?
F2 C81 S1 115.0(10) . . ?
F2 C81 F3 104.4(9) . . ?
F3 C81 S1 109.4(11) . . ?
O12B S2B O14B 119.6(9) . . ?
O12B S2B C82B 105.4(11) . . ?
O13B S2B O12B 116.2(9) . . ?
O13B S2B O14B 117.1(9) . . ?
O13B S2B C82B 105.0(12) . . ?
O14B S2B C82B 86.4(11) . . ?
F4B C82B S2B 103(2) . . ?
F5B C82B S2B 114(2) . . ?
F5B C82B F4B 111(3) . . ?
F5B C82B F6B 112(3) . . ?
F6B C82B S2B 114(2) . . ?
F6B C82B F4B 103(2) . . ?
N21 C83 C84 178.1(9) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N23A C87A C88A 173.5(19) . . ?
C87A C88A H88A 109.5 . . ?
C87A C88A H88B 109.5 . . ?
C87A C88A H88C 109.5 . . ?
H88A C88A H88B 109.5 . . ?
H88A C88A H88C 109.5 . . ?
H88B C88A H88C 109.5 . . ?
N22 C85 C86 177.3(13) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N23B C87B C88B 168(3) . . ?
C87B C88B H88D 109.5 . . ?
C87B C88B H88E 109.5 . . ?
C87B C88B H88F 109.5 . . ?
H88D C88B H88E 109.5 . . ?
H88D C88B H88F 109.5 . . ?
H88E C88B H88F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 N1 C9 C10 172.2(4) . . . . ?
Ag1 N1 C13 C12 -174.8(4) . . . . ?
Ag1 N1 C13 C14 3.0(6) . . . . ?
Ag1 N9 C49 C50 178.0(4) . . . . ?
Ag1 N9 C53 C52 179.5(4) . . . . ?
Ag1 N9 C53 C54 -2.7(6) . . . . ?
Ag2 N8 C28 C27 5.2(7) . . . . ?
Ag2 N8 C28 C29 -176.1(4) . . . . ?
Ag2 N8 C32 C31 176.1(4) . . . . ?
Ag2 N15 C67 C68 9.5(6) . . . . ?
Ag2 N16 C68 C67 7.0(6) . . . . ?
Ag2 N16 C68 C69 -175.8(4) . . . . ?
Ag2 N16 C72 C71 172.8(4) . . . . ?
O1 C1 C2 C3 -179.5(7) . . . . ?
O1 C1 C2 C7 0.6(11) . . . . ?
O2 C10 C11 C12 -179.2(5) . . . . ?
O3 C31 C32 N8 179.1(5) . . . . ?
O3 C33 C34 C35 -88.2(7) . . . . ?
O3 C33 C34 C39 91.2(7) . . . . ?
O5 C41 C42 C43 3.3(10) . . . . ?
O5 C41 C42 C47 -174.4(6) . . . . ?
O6 C50 C51 C52 177.9(5) . . . . ?
O7 C71 C72 N16 -178.3(5) . . . . ?
O7 C73 C74 C75 -8.7(8) . . . . ?
O7 C73 C74 C79 172.5(5) . . . . ?
N1 C9 C10 O2 -179.6(5) . . . . ?
N1 C9 C10 C11 2.3(8) . . . . ?
N1 C13 C14 N2 -15.3(8) . . . . ?
N2 N3 C16 N4 172.0(4) . . . . ?
N2 N3 C16 C17 -8.2(7) . . . . ?
N3 N2 C14 C13 -179.3(4) . . . . ?
N3 C16 C17 C18 177.6(5) . . . . ?
N4 C16 C17 C18 -2.5(8) . . . . ?
N4 C19 C20 C21 11.8(7) . . . . ?
N4 C19 C20 C25 -166.8(5) . . . . ?
N5 C19 C20 C21 -168.9(5) . . . . ?
N5 C19 C20 C25 12.5(7) . . . . ?
N6 N7 C27 C28 174.3(5) . . . . ?
N7 N6 C18 N5 158.1(4) . . . . ?
N7 N6 C18 C17 -21.9(7) . . . . ?
N7 C27 C28 N8 -22.5(8) . . . . ?
N7 C27 C28 C29 158.7(5) . . . . ?
N8 C28 C29 C30 -0.6(9) . . . . ?
N9 C49 C50 O6 -177.5(5) . . . . ?
N9 C49 C50 C51 2.3(8) . . . . ?
N9 C53 C54 N10 -21.5(7) . . . . ?
N10 N11 C56 N12 166.7(4) . . . . ?
N10 N11 C56 C57 -12.4(7) . . . . ?
N11 N10 C54 C53 -179.8(5) . . . . ?
N11 C56 C57 C58 174.1(5) . . . . ?
N12 C56 C57 C58 -5.0(8) . . . . ?
N12 C59 C60 C61 8.9(8) . . . . ?
N12 C59 C60 C65 -169.5(5) . . . . ?
N13 C59 C60 C61 -171.9(5) . . . . ?
N13 C59 C60 C65 9.8(8) . . . . ?
N14 N15 C67 C68 175.5(5) . . . . ?
N15 N14 C58 N13 158.6(5) . . . . ?
N15 N14 C58 C57 -21.9(7) . . . . ?
N15 C67 C68 N16 -11.9(8) . . . . ?
N15 C67 C68 C69 170.8(5) . . . . ?
N16 C68 C69 C70 3.7(8) . . . . ?
C1 C2 C3 C4 179.4(6) . . . . ?
C1 C2 C7 C6 179.9(6) . . . . ?
C2 C3 C4 C5 0.9(11) . . . . ?
C3 C2 C7 C6 0.0(10) . . . . ?
C3 C4 C5 C6 -0.5(10) . . . . ?
C3 C4 C5 C8 -179.5(6) . . . . ?
C4 C5 C6 C7 -0.2(10) . . . . ?
C4 C5 C8 O2 87.6(7) . . . . ?
C5 C6 C7 C2 0.5(10) . . . . ?
C6 C5 C8 O2 -91.5(7) . . . . ?
C7 C2 C3 C4 -0.7(10) . . . . ?
C8 O2 C10 C9 172.9(5) . . . . ?
C8 O2 C10 C11 -9.2(9) . . . . ?
C8 C5 C6 C7 178.8(6) . . . . ?
C9 N1 C13 C12 -2.0(8) . . . . ?
C9 N1 C13 C14 175.7(5) . . . . ?
C9 C10 C11 C12 -1.3(9) . . . . ?
C10 O2 C8 C5 177.9(5) . . . . ?
C10 C11 C12 C13 -1.2(9) . . . . ?
C11 C12 C13 N1 2.9(8) . . . . ?
C11 C12 C13 C14 -174.9(5) . . . . ?
C12 C13 C14 N2 162.6(5) . . . . ?
C13 N1 C9 C10 -0.6(8) . . . . ?
C14 N2 N3 C15 -3.9(7) . . . . ?
C14 N2 N3 C16 172.2(5) . . . . ?
C15 N3 C16 N4 -12.0(7) . . . . ?
C15 N3 C16 C17 167.9(5) . . . . ?
C16 N4 C19 N5 -0.5(8) . . . . ?
C16 N4 C19 C20 178.7(4) . . . . ?
C16 C17 C18 N5 -1.6(8) . . . . ?
C16 C17 C18 N6 178.4(5) . . . . ?
C18 N5 C19 N4 -3.3(8) . . . . ?
C18 N5 C19 C20 177.4(4) . . . . ?
C18 N6 N7 C27 176.1(5) . . . . ?
C19 N4 C16 N3 -176.5(4) . . . . ?
C19 N4 C16 C17 3.6(7) . . . . ?
C19 N5 C18 N6 -175.7(5) . . . . ?
C19 N5 C18 C17 4.4(7) . . . . ?
C19 C20 C21 C22 -176.7(5) . . . . ?
C19 C20 C25 C24 177.0(5) . . . . ?
C20 C21 C22 C23 -0.9(10) . . . . ?
C21 C20 C25 C24 -1.6(9) . . . . ?
C21 C22 C23 C24 -0.6(11) . . . . ?
C22 C23 C24 C25 1.0(11) . . . . ?
C23 C24 C25 C20 0.2(10) . . . . ?
C25 C20 C21 C22 2.0(9) . . . . ?
C26 N6 N7 C27 -8.0(8) . . . . ?
C26 N6 C18 N5 -17.7(7) . . . . ?
C26 N6 C18 C17 162.3(5) . . . . ?
C27 C28 C29 C30 178.2(5) . . . . ?
C28 N8 C32 C31 -1.3(8) . . . . ?
C28 C29 C30 C31 -0.1(9) . . . . ?
C29 C30 C31 O3 -178.5(6) . . . . ?
C29 C30 C31 C32 0.2(9) . . . . ?
C30 C31 C32 N8 0.6(9) . . . . ?
C31 O3 C33 C34 -176.8(5) . . . . ?
C32 N8 C28 C27 -177.5(5) . . . . ?
C32 N8 C28 C29 1.3(8) . . . . ?
C33 O3 C31 C30 178.1(5) . . . . ?
C33 O3 C31 C32 -0.4(8) . . . . ?
C33 C34 C35 C36 178.2(7) . . . . ?
C33 C34 C39 C38 -177.0(6) . . . . ?
C34 C35 C36 C37 -0.4(12) . . . . ?
C35 C34 C39 C38 2.4(10) . . . . ?
C35 C36 C37 C38 0.9(11) . . . . ?
C35 C36 C37 C40 -179.4(7) . . . . ?
C36 C37 C38 C39 0.3(10) . . . . ?
C36 C37 C40 O4 -9.9(10) . . . . ?
C37 C38 C39 C34 -1.9(10) . . . . ?
C38 C37 C40 O4 169.7(7) . . . . ?
C39 C34 C35 C36 -1.2(11) . . . . ?
C40 C37 C38 C39 -179.4(6) . . . . ?
C41 C42 C43 C44 -179.2(6) . . . . ?
C41 C42 C47 C46 178.1(6) . . . . ?
C42 C43 C44 C45 0.0(10) . . . . ?
C43 C42 C47 C46 0.3(10) . . . . ?
C43 C44 C45 C46 2.6(9) . . . . ?
C43 C44 C45 C48 -177.9(6) . . . . ?
C44 C45 C46 C47 -3.7(9) . . . . ?
C44 C45 C48 O6 -115.9(6) . . . . ?
C45 C46 C47 C42 2.3(10) . . . . ?
C46 C45 C48 O6 63.6(7) . . . . ?
C47 C42 C43 C44 -1.5(10) . . . . ?
C48 O6 C50 C49 175.9(5) . . . . ?
C48 O6 C50 C51 -3.9(8) . . . . ?
C48 C45 C46 C47 176.7(6) . . . . ?
C49 N9 C53 C52 -2.3(8) . . . . ?
C49 N9 C53 C54 175.5(5) . . . . ?
C49 C50 C51 C52 -1.9(8) . . . . ?
C50 O6 C48 C45 -172.1(5) . . . . ?
C50 C51 C52 C53 -0.5(9) . . . . ?
C51 C52 C53 N9 2.7(8) . . . . ?
C51 C52 C53 C54 -175.1(5) . . . . ?
C52 C53 C54 N10 156.3(5) . . . . ?
C53 N9 C49 C50 -0.2(8) . . . . ?
C54 N10 N11 C55 -7.6(8) . . . . ?
C54 N10 N11 C56 173.7(5) . . . . ?
C55 N11 C56 N12 -12.0(7) . . . . ?
C55 N11 C56 C57 168.9(5) . . . . ?
C56 N12 C59 N13 -0.6(8) . . . . ?
C56 N12 C59 C60 178.6(4) . . . . ?
C56 C57 C58 N13 -0.5(8) . . . . ?
C56 C57 C58 N14 179.9(5) . . . . ?
C58 N13 C59 N12 -4.5(8) . . . . ?
C58 N13 C59 C60 176.3(5) . . . . ?
C58 N14 N15 Ag2 -24.0(7) . . . . ?
C58 N14 N15 C67 173.3(5) . . . . ?
C59 N12 C56 N11 -173.6(5) . . . . ?
C59 N12 C56 C57 5.5(7) . . . . ?
C59 N13 C58 N14 -175.6(5) . . . . ?
C59 N13 C58 C57 4.9(8) . . . . ?
C59 C60 C61 C62 -179.1(6) . . . . ?
C59 C60 C65 C64 179.6(5) . . . . ?
C60 C61 C62 C63 0.0(10) . . . . ?
C61 C60 C65 C64 1.2(9) . . . . ?
C61 C62 C63 C64 0.4(10) . . . . ?
C62 C63 C64 C65 0.0(10) . . . . ?
C63 C64 C65 C60 -0.9(9) . . . . ?
C65 C60 C61 C62 -0.8(9) . . . . ?
C66 N14 N15 Ag2 162.3(4) . . . . ?
C66 N14 N15 C67 -0.4(8) . . . . ?
C66 N14 C58 N13 -27.8(7) . . . . ?
C66 N14 C58 C57 151.8(5) . . . . ?
C67 C68 C69 C70 -179.0(5) . . . . ?
C68 N16 C72 C71 -0.2(8) . . . . ?
C68 C69 C70 C71 -1.8(9) . . . . ?
C69 C70 C71 O7 179.4(5) . . . . ?
C69 C70 C71 C72 -0.9(9) . . . . ?
C70 C71 C72 N16 2.0(8) . . . . ?
C71 O7 C73 C74 175.9(5) . . . . ?
C72 N16 C68 C67 -179.9(5) . . . . ?
C72 N16 C68 C69 -2.7(8) . . . . ?
C73 O7 C71 C70 -175.2(5) . . . . ?
C73 O7 C71 C72 5.0(8) . . . . ?
C73 C74 C75 C76 179.4(5) . . . . ?
C73 C74 C79 C78 -179.9(6) . . . . ?
C74 C75 C76 C77 1.5(9) . . . . ?
C75 C74 C79 C78 1.3(9) . . . . ?
C75 C76 C77 C78 -0.6(10) . . . . ?
C75 C76 C77 C80 179.1(6) . . . . ?
C76 C77 C78 C79 0.0(10) . . . . ?
C76 C77 C80 O8 -176.2(8) . . . . ?
C77 C78 C79 C74 -0.4(10) . . . . ?
C78 C77 C80 O8 3.5(12) . . . . ?
C79 C74 C75 C76 -1.9(9) . . . . ?
C80 C77 C78 C79 -179.7(6) . . . . ?
O12A S2A C82A F4A -68.6(9) . . . . ?
O12A S2A C82A F5A 173.7(8) . . . . ?
O12A S2A C82A F6A 49.6(10) . . . . ?
O13A S2A C82A F4A 52.5(8) . . . . ?
O13A S2A C82A F5A -65.2(9) . . . . ?
O13A S2A C82A F6A 170.7(8) . . . . ?
O14A S2A C82A F4A 172.4(7) . . . . ?
O14A S2A C82A F5A 54.7(8) . . . . ?
O14A S2A C82A F6A -69.4(9) . . . . ?
O9 S1 C81 F1 -62.5(11) . . . . ?
O9 S1 C81 F2 68.2(12) . . . . ?
O9 S1 C81 F3 -174.7(9) . . . . ?
O10 S1 C81 F1 177.5(10) . . . . ?
O10 S1 C81 F2 -51.8(12) . . . . ?
O10 S1 C81 F3 65.3(10) . . . . ?
O11 S1 C81 F1 54.5(12) . . . . ?
O11 S1 C81 F2 -174.7(10) . . . . ?
O11 S1 C81 F3 -57.6(11) . . . . ?
O12B S2B C82B F4B 57.9(19) . . . . ?
O12B S2B C82B F5B -62(2) . . . . ?
O12B S2B C82B F6B 168(2) . . . . ?
O13B S2B C82B F4B -65.3(19) . . . . ?
O13B S2B C82B F5B 174(2) . . . . ?
O13B S2B C82B F6B 45(2) . . . . ?
O14B S2B C82B F4B 177.6(18) . . . . ?
O14B S2B C82B F5B 57(2) . . . . ?
O14B S2B C82B F6B -72(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2087825'
loop_
_audit_author_name
_audit_author_address
'Lydia Karmazin'
;Institut de Chimie de Strasbourg, University of Strasbourg
France
;
_audit_update_record             
;
2021-06-03 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
_audit_creation_date             2021-05-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C110 H104 N32 O4 Zn4, 2(H2 O), 8(C F3 O3 S), 2(C2 H3 N), C4 H6 N'
_chemical_formula_sum            'C126 H120 F24 N35 O30 S8 Zn4'
_chemical_formula_weight         3578.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.7104(16)
_cell_length_b                   19.9836(9)
_cell_length_c                   24.9340(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.273(3)
_cell_angle_gamma                90
_cell_volume                     14893.3(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.851
_shelx_estimated_absorpt_T_min   0.489
_exptl_absorpt_coefficient_mu    2.779
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             7300
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_av_unetI/netI     0.1095
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38435
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        64.996
_diffrn_reflns_theta_max         64.996
_diffrn_reflns_theta_min         5.770
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5179
_reflns_number_total             12616
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.825
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         12616
_refine_ls_number_restraints     823
_refine_ls_R_factor_all          0.2388
_refine_ls_R_factor_gt           0.1298
_refine_ls_restrained_S_all      1.478
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3591
_refine_ls_wR_factor_ref         0.4326
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
2. Uiso/Uaniso restraints and constraints
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Free rotating group:
 O0W(H0WA,H0WB)
4.b Secondary CH2 refined with riding coordinates:
 C22A(H22A,H22B), C23A(H23A,H23B), C24(H24A,H24B)
4.c Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C4B(H4B), C5A(H5A), C5B(H5B), C6A(H6A), C6B(H6B), C7A(H7A),
 C7B(H7B), C10A(H10A), C10B(H10B), C12A(H12A), C12B(H12B), C14A(H14A),
 C14B(H14B), C17A(H17A), C17B(H17B), C18A(H18A), C18B(H18B), C20A(H20A),
 C20B(H20B), C21A(H21A), C21B(H21B), C22B(H22C), C23B(H23C), C26A(H26A),
 C26B(H26B), C27A(H27A), C27B(H27B), C28A(H28A), C28B(H28B), C29A(H29A),
 C29B(H29B), C30A(H30A), C30B(H30B)
4.d Idealised Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C3(H3A,H3B,H3C)
4.e Idealised Me refined as rotating group:
 C9A(H9AA,H9AB,H9AC), C9B(H9BA,H9BB,H9BC), C15A(H15A,H15B,H15C), C15B(H15D,
 H15E,H15F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Zn1A Zn 0.63618(5) 0.68310(6) 0.86291(6) 0.0783(6) Uani 1 1 d . . . . .
Zn1B Zn 0.500000 0.92039(9) 0.750000 0.0727(7) Uani 1 2 d S T P . .
Zn2A Zn 0.500000 0.44657(8) 0.750000 0.0796(7) Uani 1 2 d S T P . .
O4A O 0.3265(4) 0.2354(5) 0.6501(5) 0.138(4) Uani 1 1 d . . . . .
O4B O 0.2235(4) 0.4261(5) 0.5607(5) 0.138(4) Uani 1 1 d . . . . .
N2A N 0.6864(4) 0.7560(5) 0.8903(5) 0.091(3) Uani 1 1 d . . . . .
N2B N 0.5510(3) 0.9942(4) 0.7763(4) 0.083(3) Uani 1 1 d . . . . .
N3A N 0.7036(4) 0.7340(5) 0.8063(5) 0.094(3) Uani 1 1 d . . . . .
N3B N 0.5673(3) 0.9751(5) 0.6915(4) 0.085(3) Uani 1 1 d . . . . .
N4A N 0.6699(3) 0.6912(5) 0.7968(5) 0.085(3) Uani 1 1 d . . . . .
N4B N 0.5345(3) 0.9299(4) 0.6854(4) 0.077(3) Uani 1 1 d . . . . .
N5A N 0.6016(3) 0.6111(4) 0.7969(3) 0.072(2) Uani 1 1 d . . . . .
N5B N 0.4687(3) 0.8448(4) 0.6870(3) 0.070(2) Uani 1 1 d . . . . .
N6A N 0.5533(3) 0.5225(4) 0.7569(3) 0.073(2) Uani 1 1 d . . . . .
N6B N 0.4197(3) 0.7577(4) 0.6464(3) 0.066(2) Uani 1 1 d . . . . .
N7A N 0.5249(4) 0.4352(4) 0.6776(4) 0.077(3) Uani 1 1 d . . . . .
N7B N 0.3895(3) 0.6745(4) 0.5646(4) 0.069(2) Uani 1 1 d . . . . .
N8A N 0.5065(3) 0.3861(4) 0.6429(3) 0.079(3) Uani 1 1 d . . . . .
N8B N 0.3692(3) 0.6301(4) 0.5252(4) 0.079(3) Uani 1 1 d . . . . .
N9A N 0.4566(4) 0.3772(4) 0.6998(4) 0.085(3) Uani 1 1 d . . . . .
N9B N 0.3276(3) 0.6026(4) 0.5905(4) 0.079(3) Uani 1 1 d . . . . .
C4A C 0.6937(5) 0.7891(7) 0.9374(6) 0.096(4) Uani 1 1 d . . . . .
H4A H 0.675238 0.779269 0.962171 0.116 Uiso 1 1 calc R U . . .
C4B C 0.5569(5) 1.0295(6) 0.8225(5) 0.094(4) Uani 1 1 d . . . . .
H4B H 0.538134 1.019791 0.846977 0.113 Uiso 1 1 calc R U . . .
C5A C 0.7261(6) 0.8364(8) 0.9525(7) 0.118(5) Uani 1 1 d . . . . .
H5A H 0.732343 0.855994 0.988174 0.141 Uiso 1 1 calc R U . . .
C5B C 0.5872(6) 1.0775(7) 0.8368(7) 0.118(5) Uani 1 1 d . . . . .
H5B H 0.590748 1.100210 0.870980 0.142 Uiso 1 1 calc R U . . .
C6A C 0.7488(5) 0.8542(9) 0.9150(8) 0.121(5) Uani 1 1 d . . . . .
H6A H 0.769517 0.890130 0.923203 0.145 Uiso 1 1 calc R U . . .
C6B C 0.6121(6) 1.0928(7) 0.8020(6) 0.127(5) Uani 1 1 d . . . . .
H6B H 0.633852 1.127225 0.811682 0.152 Uiso 1 1 calc R U . . .
C7A C 0.7433(5) 0.8219(7) 0.8643(8) 0.114(5) Uani 1 1 d . . . . .
H7A H 0.759921 0.833766 0.837980 0.137 Uiso 1 1 calc R U . . .
C7B C 0.6079(5) 1.0606(7) 0.7520(6) 0.109(4) Uani 1 1 d . . . . .
H7B H 0.625622 1.072264 0.726734 0.131 Uiso 1 1 calc R U . . .
C8A C 0.7124(5) 0.7723(6) 0.8553(6) 0.093(4) Uani 1 1 d . . . . .
C8B C 0.5760(4) 1.0100(5) 0.7411(5) 0.080(3) Uani 1 1 d . . . . .
C9A C 0.7336(5) 0.7382(6) 0.7658(6) 0.115(5) Uani 1 1 d . . . . .
H9AA H 0.740978 0.692949 0.755588 0.172 Uiso 1 1 calc R U . . .
H9AB H 0.761179 0.762056 0.782873 0.172 Uiso 1 1 calc R U . . .
H9AC H 0.718025 0.762339 0.732681 0.172 Uiso 1 1 calc R U . . .
C9B C 0.5911(5) 0.9877(6) 0.6485(5) 0.109(4) Uani 1 1 d . . . . .
H9BA H 0.618493 1.012815 0.663911 0.163 Uiso 1 1 calc R U . . .
H9BB H 0.572004 1.013764 0.618936 0.163 Uiso 1 1 calc R U . . .
H9BC H 0.598772 0.944995 0.633715 0.163 Uiso 1 1 calc R U . . .
C10A C 0.6601(5) 0.6526(6) 0.7556(6) 0.096(4) Uani 1 1 d . . . . .
H10A H 0.676527 0.652708 0.727572 0.115 Uiso 1 1 calc R U . . .
C10B C 0.5231(4) 0.8934(5) 0.6424(4) 0.083(3) Uani 1 1 d . . . . .
H10B H 0.537730 0.895396 0.612787 0.099 Uiso 1 1 calc R U . . .
C11A C 0.6225(4) 0.6081(5) 0.7535(5) 0.081(3) Uani 1 1 d . . . . .
C11B C 0.4859(4) 0.8486(6) 0.6425(4) 0.084(3) Uani 1 1 d . . . . .
C12A C 0.6094(4) 0.5614(5) 0.7126(5) 0.080(3) Uani 1 1 d . . . . .
H12A H 0.623931 0.558998 0.682925 0.096 Uiso 1 1 calc R U . . .
C12B C 0.4719(4) 0.8047(5) 0.5977(5) 0.093(4) Uani 1 1 d . . . . .
H12B H 0.485303 0.804674 0.566998 0.112 Uiso 1 1 calc R U . . .
C013 C 0.4353(4) 0.8005(5) 0.6860(4) 0.069(3) Uani 1 1 d . . . . .
C13A C 0.5755(4) 0.5188(5) 0.7149(4) 0.076(3) Uani 1 1 d . . . . .
C13B C 0.4369(4) 0.7609(5) 0.6011(5) 0.081(3) Uani 1 1 d . . . . .
C14A C 0.5584(4) 0.4685(5) 0.6717(4) 0.079(3) Uani 1 1 d . . . . .
H14A H 0.571787 0.461558 0.641348 0.095 Uiso 1 1 calc R U . . .
C14B C 0.4196(4) 0.7140(5) 0.5572(5) 0.079(3) Uani 1 1 d . . . . .
H14B H 0.430411 0.713026 0.524414 0.095 Uiso 1 1 calc R U . . .
C15A C 0.5243(4) 0.3694(6) 0.5946(4) 0.092(4) Uani 1 1 d . . . . .
H15A H 0.512752 0.401286 0.564842 0.138 Uiso 1 1 calc R U . . .
H15B H 0.514950 0.324007 0.582088 0.138 Uiso 1 1 calc R U . . .
H15C H 0.557049 0.371708 0.604529 0.138 Uiso 1 1 calc R U . . .
C15B C 0.3819(4) 0.6242(5) 0.4737(5) 0.089(4) Uani 1 1 d . . . . .
H15D H 0.370435 0.662639 0.450292 0.134 Uiso 1 1 calc R U . . .
H15E H 0.369491 0.582833 0.455231 0.134 Uiso 1 1 calc R U . . .
H15F H 0.414648 0.623059 0.480233 0.134 Uiso 1 1 calc R U . . .
C16A C 0.4674(5) 0.3560(5) 0.6530(5) 0.089(4) Uani 1 1 d . . . . .
C16B C 0.3371(4) 0.5883(5) 0.5419(5) 0.077(3) Uani 1 1 d . . . . .
C017 C 0.5695(4) 0.5675(5) 0.7973(4) 0.072(3) Uani 1 1 d . . . . .
C17A C 0.4435(5) 0.3088(6) 0.6196(5) 0.090(4) Uani 1 1 d . . . . .
H17A H 0.454224 0.293108 0.589079 0.108 Uiso 1 1 calc R U . . .
C17B C 0.3171(4) 0.5367(5) 0.5098(5) 0.084(3) Uani 1 1 d . . . . .
H17B H 0.325144 0.526482 0.476115 0.100 Uiso 1 1 calc R U . . .
C18A C 0.4045(5) 0.2831(7) 0.6285(6) 0.107(4) Uani 1 1 d . . . . .
H18A H 0.387054 0.251813 0.603899 0.128 Uiso 1 1 calc R U . . .
C18B C 0.2846(4) 0.4991(6) 0.5269(6) 0.098(4) Uani 1 1 d . . . . .
H18B H 0.270024 0.462875 0.505372 0.118 Uiso 1 1 calc R U . . .
C19A C 0.3913(5) 0.3058(6) 0.6769(6) 0.118(5) Uani 1 1 d . . . . .
C19B C 0.2741(5) 0.5163(6) 0.5772(6) 0.102(4) Uani 1 1 d . . . . .
C20A C 0.4186(5) 0.3514(5) 0.7105(5) 0.103(4) Uani 1 1 d . . . . .
H20A H 0.410211 0.365633 0.743047 0.124 Uiso 1 1 calc R U . . .
C20B C 0.2960(4) 0.5678(5) 0.6066(6) 0.097(4) Uani 1 1 d . . . . .
H20B H 0.288483 0.579624 0.640297 0.116 Uiso 1 1 calc R U . . .
C21A C 0.3480(7) 0.2800(8) 0.6897(9) 0.191(11) Uani 1 1 d . . . . .
H21A H 0.337202 0.293122 0.720901 0.230 Uiso 1 1 calc R U . . .
C21B C 0.2392(5) 0.4762(8) 0.5989(7) 0.125(5) Uani 1 1 d . . . . .
H21B H 0.230061 0.484103 0.632191 0.150 Uiso 1 1 calc R U . . .
C22A C 0.2858(8) 0.2080(11) 0.6506(15) 0.242(17) Uani 1 1 d . . . . .
H22A H 0.286544 0.191704 0.688340 0.290 Uiso 1 1 calc R U . . .
H22B H 0.280854 0.168802 0.625736 0.290 Uiso 1 1 calc R U . . .
C22B C 0.1909(6) 0.3841(7) 0.5768(8) 0.157(8) Uani 1 1 d . . . . .
H22C H 0.170688 0.398874 0.598011 0.189 Uiso 1 1 calc R U . . .
C23A C 0.2466(12) 0.255(3) 0.6335(11) 0.42(4) Uani 1 1 d . . . . .
H23A H 0.252348 0.295769 0.656668 0.500 Uiso 1 1 calc R U . . .
H23B H 0.219508 0.233214 0.640395 0.500 Uiso 1 1 calc R U . . .
C23B C 0.1926(6) 0.3199(9) 0.5579(11) 0.176(9) Uani 1 1 d . . . . .
H23C H 0.165966 0.300541 0.536566 0.211 Uiso 1 1 calc R U . . .
C24 C 0.2373(6) 0.2766(8) 0.5703(7) 0.147(7) Uani 1 1 d . . . . .
H24A H 0.262576 0.303314 0.563323 0.177 Uiso 1 1 calc R U . . .
H24B H 0.233547 0.236474 0.546307 0.177 Uiso 1 1 calc R U . . .
C25A C 0.5483(4) 0.5664(4) 0.8458(4) 0.063(3) Uani 1 1 d . . . . .
C25B C 0.4159(4) 0.8007(5) 0.7360(4) 0.067(3) Uani 1 1 d . . . . .
C26A C 0.5140(4) 0.6112(5) 0.8479(4) 0.076(3) Uani 1 1 d . . . . .
H26A H 0.504334 0.643244 0.819441 0.091 Uiso 1 1 calc R U . . .
C26B C 0.4309(4) 0.7594(5) 0.7794(4) 0.075(3) Uani 1 1 d . . . . .
H26B H 0.454538 0.729000 0.778510 0.090 Uiso 1 1 calc R U . . .
C27A C 0.4945(4) 0.6077(5) 0.8925(5) 0.084(3) Uani 1 1 d . . . . .
H27A H 0.470228 0.636450 0.894261 0.101 Uiso 1 1 calc R U . . .
C27B C 0.4127(5) 0.7606(7) 0.8242(5) 0.100(4) Uani 1 1 d . . . . .
H27B H 0.425211 0.733295 0.855060 0.121 Uiso 1 1 calc R U . . .
C28A C 0.5102(4) 0.5624(5) 0.9351(4) 0.082(3) Uani 1 1 d . . . . .
H28A H 0.496852 0.560564 0.965806 0.098 Uiso 1 1 calc R U . . .
C28B C 0.3769(5) 0.8004(7) 0.8257(6) 0.112(5) Uani 1 1 d . . . . .
H28B H 0.364077 0.800929 0.856949 0.135 Uiso 1 1 calc R U . . .
C29A C 0.5443(4) 0.5214(5) 0.9325(5) 0.087(3) Uani 1 1 d . . . . .
H29A H 0.555546 0.492063 0.962404 0.104 Uiso 1 1 calc R U . . .
C29B C 0.3595(5) 0.8411(6) 0.7787(6) 0.106(4) Uani 1 1 d . . . . .
H29B H 0.333281 0.866754 0.777536 0.128 Uiso 1 1 calc R U . . .
C30A C 0.5632(4) 0.5209(5) 0.8877(4) 0.074(3) Uani 1 1 d . . . . .
H30A H 0.586168 0.489742 0.885509 0.089 Uiso 1 1 calc R U . . .
C30B C 0.3792(4) 0.8440(5) 0.7363(5) 0.084(3) Uani 1 1 d . . . . .
H30B H 0.368937 0.874467 0.706907 0.100 Uiso 1 1 calc R U . . .
O0W O 0.3746(4) 0.6545(8) 0.3293(6) 0.159(4) Uani 1 1 d G . . . .
H0WA H 0.355911 0.621583 0.319957 0.239 Uiso 1 1 d G U . . .
H0WB H 0.357728 0.689848 0.327256 0.239 Uiso 1 1 d G U . . .
C1_1 C 0.5227(3) 0.9126(4) 0.4716(4) 0.156(5) Uani 1 1 d D U . . .
F1_1 F 0.4936(4) 0.9214(5) 0.5027(5) 0.197(5) Uani 1 1 d D U . . .
F2_1 F 0.5022(4) 0.9119(7) 0.4193(4) 0.240(6) Uani 1 1 d D U . . .
F3_1 F 0.5536(5) 0.9608(5) 0.4824(7) 0.308(8) Uani 1 1 d D U . . .
S1_1 S 0.55186(17) 0.8364(3) 0.49036(17) 0.1455(17) Uani 1 1 d D U . . .
O1_1 O 0.5168(3) 0.7844(5) 0.4805(5) 0.166(4) Uani 1 1 d D U . . .
O2_1 O 0.5829(3) 0.8333(5) 0.4544(4) 0.154(4) Uani 1 1 d D U . . .
O3_1 O 0.5730(4) 0.8459(7) 0.5481(3) 0.194(5) Uani 1 1 d D U . . .
C1_2 C 0.7617(4) 0.5107(5) 0.7249(5) 0.234(7) Uani 1 1 d D U . . .
F1_2 F 0.7813(4) 0.4809(6) 0.6896(6) 0.267(7) Uani 1 1 d D U . . .
F2_2 F 0.7408(6) 0.5647(5) 0.7013(7) 0.309(9) Uani 1 1 d D U . . .
F3_2 F 0.7888(5) 0.5192(9) 0.7739(6) 0.310(8) Uani 1 1 d D U . . .
S1_2 S 0.71982(19) 0.4552(2) 0.7395(2) 0.166(2) Uani 1 1 d D U . . .
O1_2 O 0.6918(4) 0.4414(6) 0.6842(4) 0.208(6) Uani 1 1 d D U . . .
O2_2 O 0.7446(4) 0.3973(5) 0.7642(5) 0.208(6) Uani 1 1 d D U . . .
O3_2 O 0.6994(4) 0.4944(6) 0.7758(5) 0.238(7) Uani 1 1 d D U . . .
C1_3 C 0.1520(3) 0.1292(4) 0.5168(3) 0.175(5) Uani 1 1 d D U . . .
F1_3 F 0.1433(3) 0.1938(3) 0.5060(3) 0.144(3) Uani 1 1 d D U . . .
F2_3 F 0.1340(3) 0.0972(4) 0.4701(3) 0.150(3) Uani 1 1 d D U . . .
F3_3 F 0.1891(4) 0.1113(6) 0.5514(5) 0.291(8) Uani 1 1 d D U . . .
S1_3 S 0.1128(3) 0.1074(2) 0.5585(2) 0.280(5) Uani 1 1 d D U . . .
O1_3 O 0.1267(4) 0.1470(4) 0.6088(3) 0.181(5) Uani 1 1 d D U . . .
O2_3 O 0.0742(4) 0.1355(6) 0.5155(4) 0.204(6) Uani 1 1 d D U . . .
O3_3 O 0.1144(3) 0.0367(3) 0.5680(3) 0.107(3) Uiso 1 1 d D U . . .
C1_4 C 0.3756(4) 0.8634(7) 0.4426(5) 0.233(8) Uani 1 1 d D U . . .
F1_4 F 0.4125(4) 0.8462(11) 0.4274(9) 0.383(12) Uani 1 1 d D U . . .
F2_4 F 0.3753(7) 0.8393(11) 0.4919(5) 0.405(12) Uani 1 1 d D U . . .
F3_4 F 0.3670(7) 0.9278(7) 0.4373(9) 0.383(11) Uani 1 1 d D U . . .
S1_4 S 0.3313(2) 0.8225(4) 0.3950(4) 0.226(4) Uani 1 1 d D U . . .
O1_4 O 0.2901(4) 0.8425(7) 0.4086(7) 0.249(8) Uani 1 1 d D U . . .
O2_4 O 0.3416(5) 0.7521(5) 0.4054(11) 0.451(17) Uani 1 1 d D U . . .
O3_4 O 0.3357(6) 0.8432(13) 0.3403(5) 0.401(15) Uani 1 1 d D U . . .
N1_5 N 0.3826(5) 0.9087(7) 0.6057(7) 0.179(7) Uani 1 1 d D U . . .
C2_5 C 0.3593(7) 0.9506(9) 0.5868(11) 0.230(12) Uani 1 1 d D U . . .
C3_5 C 0.3310(8) 1.0035(9) 0.5570(12) 0.311(18) Uani 1 1 d D U . . .
H3A_5 H 0.309802 0.984223 0.525368 0.466 Uiso 1 1 calc R U . . .
H3B_5 H 0.349733 1.036749 0.544143 0.466 Uiso 1 1 calc R U . . .
H3C_5 H 0.314510 1.025086 0.581609 0.466 Uiso 1 1 calc R U . . .
N1_6 N 0.500000 0.2107(11) 0.750000 0.173(8) Uani 1 2 d DS TU P . .
C2_6 C 0.4806(8) 0.1889(11) 0.7812(10) 0.217(10) Uani 1 1 d D U . . .
C3_6 C 0.4528(7) 0.2078(11) 0.8193(8) 0.199(9) Uani 1 1 d D U . . .
H3A_6 H 0.446282 0.255839 0.815863 0.298 Uiso 1 1 calc R U . . .
H3B_6 H 0.468831 0.197732 0.857167 0.298 Uiso 1 1 calc R U . . .
H3C_6 H 0.424733 0.182533 0.810396 0.298 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1A N2A 2.118(11) . ?
Zn1A N4A 2.144(10) . ?
Zn1A N5A 2.260(9) . ?
Zn1A N6B 2.245(8) 2_656 ?
Zn1A N7B 2.139(9) 2_656 ?
Zn1A N9B 2.141(9) 2_656 ?
Zn1B N2B 2.142(9) 2_656 ?
Zn1B N2B 2.142(9) . ?
Zn1B N4B 2.130(9) 2_656 ?
Zn1B N4B 2.130(9) . ?
Zn1B N5B 2.232(8) 2_656 ?
Zn1B N5B 2.231(8) . ?
Zn2A N6A 2.210(9) . ?
Zn2A N6A 2.210(8) 2_656 ?
Zn2A N7A 2.127(8) . ?
Zn2A N7A 2.127(8) 2_656 ?
Zn2A N9A 2.121(10) 2_656 ?
Zn2A N9A 2.121(10) . ?
O4A C21A 1.381(18) . ?
O4A C22A 1.37(2) . ?
O4B C21B 1.389(16) . ?
O4B C22B 1.432(15) . ?
N2A C4A 1.322(15) . ?
N2A C8A 1.349(15) . ?
N2B C4B 1.327(14) . ?
N2B C8B 1.330(14) . ?
N3A N4A 1.322(12) . ?
N3A C8A 1.415(16) . ?
N3A C9A 1.518(15) . ?
N3B N4B 1.335(11) . ?
N3B C8B 1.391(14) . ?
N3B C9B 1.449(14) . ?
N4A C10A 1.265(14) . ?
N4B C10B 1.277(12) . ?
N5A C11A 1.379(12) . ?
N5A C017 1.318(13) . ?
N5B C11B 1.336(12) . ?
N5B C013 1.351(12) . ?
N6A C13A 1.375(11) . ?
N6A C017 1.358(13) . ?
N6B C013 1.312(12) . ?
N6B C13B 1.353(12) . ?
N7A N8A 1.345(12) . ?
N7A C14A 1.261(13) . ?
N7B N8B 1.364(11) . ?
N7B C14B 1.261(12) . ?
N8A C15A 1.471(12) . ?
N8A C16A 1.418(14) . ?
N8B C15B 1.431(12) . ?
N8B C16B 1.425(13) . ?
N9A C16A 1.352(12) . ?
N9A C20A 1.358(14) . ?
N9B C16B 1.341(13) . ?
N9B C20B 1.330(13) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.363(19) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.327(18) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.34(2) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.318(19) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.40(2) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.383(18) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.353(17) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.392(16) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10A H10A 0.9500 . ?
C10A C11A 1.449(16) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.451(15) . ?
C11A C12A 1.372(15) . ?
C11B C12B 1.409(15) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.356(15) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.402(14) . ?
C013 C25B 1.499(14) . ?
C13A C14A 1.480(14) . ?
C13B C14B 1.446(14) . ?
C14A H14A 0.9500 . ?
C14B H14B 0.9500 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16A C17A 1.356(16) . ?
C16B C17B 1.364(15) . ?
C017 C25A 1.498(13) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.368(16) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.391(15) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.430(17) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.408(17) . ?
C19A C20A 1.384(18) . ?
C19A C21A 1.53(2) . ?
C19B C20B 1.348(17) . ?
C19B C21B 1.533(17) . ?
C20A H20A 0.9500 . ?
C20B H20B 0.9500 . ?
C21A H21A 0.9500 . ?
C21B H21B 0.9500 . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.51(5) . ?
C22B H22C 0.9500 . ?
C22B C23B 1.37(2) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24 1.59(3) . ?
C23B H23C 0.9500 . ?
C23B C24 1.59(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25A C26A 1.392(14) . ?
C25A C30A 1.383(13) . ?
C25B C26B 1.357(13) . ?
C25B C30B 1.421(15) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.383(14) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.358(14) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.394(15) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.364(17) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.341(15) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.427(18) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.374(14) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.334(16) . ?
C30A H30A 0.9500 . ?
C30B H30B 0.9500 . ?
O0W H0WA 0.8685 . ?
O0W H0WB 0.8700 . ?
C1_1 F1_1 1.323(7) . ?
C1_1 F2_1 1.311(7) . ?
C1_1 F3_1 1.335(7) . ?
C1_1 S1_1 1.774(7) . ?
S1_1 O1_1 1.475(7) . ?
S1_1 O2_1 1.453(6) . ?
S1_1 O3_1 1.449(6) . ?
C1_2 F1_2 1.317(8) . ?
C1_2 F2_2 1.323(8) . ?
C1_2 F3_2 1.323(8) . ?
C1_2 S1_2 1.799(8) . ?
S1_2 O1_2 1.474(7) . ?
S1_2 O2_2 1.443(7) . ?
S1_2 O3_2 1.445(7) . ?
C1_3 F1_3 1.333(7) . ?
C1_3 F2_3 1.331(7) . ?
C1_3 F3_3 1.312(7) . ?
C1_3 S1_3 1.816(8) . ?
S1_3 O1_3 1.462(6) . ?
S1_3 O2_3 1.512(7) . ?
S1_3 O3_3 1.431(6) . ?
C1_4 F1_4 1.319(8) . ?
C1_4 F2_4 1.322(8) . ?
C1_4 F3_4 1.314(8) . ?
C1_4 S1_4 1.786(8) . ?
S1_4 O1_4 1.439(7) . ?
S1_4 O2_4 1.452(7) . ?
S1_4 O3_4 1.463(7) . ?
N1_5 C2_5 1.133(9) . ?
C2_5 C3_5 1.457(9) . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
N1_6 C2_6 1.168(9) . ?
N1_6 C2_6 1.168(9) 2_656 ?
C2_6 C3_6 1.464(10) . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2A Zn1A N4A 75.6(4) . . ?
N2A Zn1A N5A 149.1(4) . . ?
N2A Zn1A N6B 93.5(3) . 2_656 ?
N2A Zn1A N7B 99.6(4) . 2_656 ?
N2A Zn1A N9B 95.3(4) . 2_656 ?
N4A Zn1A N5A 73.5(4) . . ?
N4A Zn1A N6B 111.3(3) . 2_656 ?
N6B Zn1A N5A 97.4(3) 2_656 . ?
N7B Zn1A N4A 173.0(4) 2_656 . ?
N7B Zn1A N5A 111.2(3) 2_656 . ?
N7B Zn1A N6B 73.6(3) 2_656 2_656 ?
N7B Zn1A N9B 74.2(3) 2_656 2_656 ?
N9B Zn1A N4A 101.0(3) 2_656 . ?
N9B Zn1A N5A 90.8(3) 2_656 . ?
N9B Zn1A N6B 147.6(3) 2_656 2_656 ?
N2B Zn1B N2B 92.9(5) . 2_656 ?
N2B Zn1B N5B 94.9(3) 2_656 . ?
N2B Zn1B N5B 148.0(3) . . ?
N2B Zn1B N5B 148.0(3) 2_656 2_656 ?
N2B Zn1B N5B 94.9(3) . 2_656 ?
N4B Zn1B N2B 73.4(4) 2_656 2_656 ?
N4B Zn1B N2B 99.4(4) 2_656 . ?
N4B Zn1B N2B 99.4(4) . 2_656 ?
N4B Zn1B N2B 73.4(4) . . ?
N4B Zn1B N4B 169.8(5) . 2_656 ?
N4B Zn1B N5B 74.8(3) 2_656 2_656 ?
N4B Zn1B N5B 74.8(3) . . ?
N4B Zn1B N5B 112.5(3) . 2_656 ?
N4B Zn1B N5B 112.5(3) 2_656 . ?
N5B Zn1B N5B 94.7(4) . 2_656 ?
N6A Zn2A N6A 93.3(4) 2_656 . ?
N7A Zn2A N6A 74.6(3) 2_656 2_656 ?
N7A Zn2A N6A 114.3(3) . 2_656 ?
N7A Zn2A N6A 114.3(3) 2_656 . ?
N7A Zn2A N6A 74.6(3) . . ?
N7A Zn2A N7A 167.8(4) . 2_656 ?
N9A Zn2A N6A 148.0(3) . . ?
N9A Zn2A N6A 92.8(3) . 2_656 ?
N9A Zn2A N6A 92.8(3) 2_656 . ?
N9A Zn2A N6A 148.0(3) 2_656 2_656 ?
N9A Zn2A N7A 74.3(4) 2_656 2_656 ?
N9A Zn2A N7A 97.6(3) 2_656 . ?
N9A Zn2A N7A 97.6(3) . 2_656 ?
N9A Zn2A N7A 74.3(4) . . ?
N9A Zn2A N9A 98.4(5) . 2_656 ?
C22A O4A C21A 122.7(16) . . ?
C21B O4B C22B 112.7(12) . . ?
C4A N2A Zn1A 126.3(10) . . ?
C4A N2A C8A 116.6(12) . . ?
C8A N2A Zn1A 117.0(9) . . ?
C4B N2B Zn1B 125.2(9) . . ?
C4B N2B C8B 117.6(11) . . ?
C8B N2B Zn1B 116.9(7) . . ?
N4A N3A C8A 119.4(11) . . ?
N4A N3A C9A 119.1(10) . . ?
C8A N3A C9A 121.3(11) . . ?
N4B N3B C8B 115.1(9) . . ?
N4B N3B C9B 121.9(9) . . ?
C8B N3B C9B 122.9(10) . . ?
N3A N4A Zn1A 114.1(8) . . ?
C10A N4A Zn1A 120.8(8) . . ?
C10A N4A N3A 124.7(10) . . ?
N3B N4B Zn1B 117.9(7) . . ?
C10B N4B Zn1B 119.6(7) . . ?
C10B N4B N3B 122.4(9) . . ?
C11A N5A Zn1A 112.0(7) . . ?
C017 N5A Zn1A 129.9(7) . . ?
C017 N5A C11A 117.5(9) . . ?
C11B N5B Zn1B 110.9(7) . . ?
C11B N5B C013 117.7(9) . . ?
C013 N5B Zn1B 131.2(7) . . ?
C13A N6A Zn2A 113.1(7) . . ?
C017 N6A Zn2A 130.6(6) . . ?
C017 N6A C13A 116.1(9) . . ?
C013 N6B Zn1A 130.4(7) . 2_656 ?
C013 N6B C13B 117.0(9) . . ?
C13B N6B Zn1A 112.4(7) . 2_656 ?
N8A N7A Zn2A 116.4(7) . . ?
C14A N7A Zn2A 120.4(7) . . ?
C14A N7A N8A 122.7(9) . . ?
N8B N7B Zn1A 117.7(6) . 2_656 ?
C14B N7B Zn1A 119.9(8) . 2_656 ?
C14B N7B N8B 122.1(9) . . ?
N7A N8A C15A 121.0(9) . . ?
N7A N8A C16A 116.3(8) . . ?
C16A N8A C15A 122.6(9) . . ?
N7B N8B C15B 121.8(8) . . ?
N7B N8B C16B 113.8(9) . . ?
C16B N8B C15B 124.3(10) . . ?
C16A N9A Zn2A 118.1(8) . . ?
C16A N9A C20A 116.2(10) . . ?
C20A N9A Zn2A 125.7(7) . . ?
C16B N9B Zn1A 117.1(7) . 2_656 ?
C20B N9B Zn1A 123.6(8) . 2_656 ?
C20B N9B C16B 119.2(10) . . ?
N2A C4A H4A 118.1 . . ?
N2A C4A C5A 123.8(14) . . ?
C5A C4A H4A 118.1 . . ?
N2B C4B H4B 117.8 . . ?
C5B C4B N2B 124.3(13) . . ?
C5B C4B H4B 117.8 . . ?
C4A C5A H5A 121.4 . . ?
C6A C5A C4A 117.2(16) . . ?
C6A C5A H5A 121.4 . . ?
C4B C5B H5B 121.0 . . ?
C6B C5B C4B 118.0(14) . . ?
C6B C5B H5B 121.0 . . ?
C5A C6A H6A 118.8 . . ?
C5A C6A C7A 122.5(16) . . ?
C7A C6A H6A 118.8 . . ?
C5B C6B H6B 118.7 . . ?
C5B C6B C7B 122.5(14) . . ?
C7B C6B H6B 118.7 . . ?
C6A C7A H7A 122.5 . . ?
C8A C7A C6A 115.0(15) . . ?
C8A C7A H7A 122.5 . . ?
C6B C7B H7B 122.3 . . ?
C6B C7B C8B 115.5(13) . . ?
C8B C7B H7B 122.3 . . ?
N2A C8A N3A 113.7(12) . . ?
N2A C8A C7A 124.5(14) . . ?
C7A C8A N3A 121.7(14) . . ?
N2B C8B N3B 116.6(10) . . ?
N2B C8B C7B 122.0(11) . . ?
N3B C8B C7B 121.4(11) . . ?
N3A C9A H9AA 109.5 . . ?
N3A C9A H9AB 109.5 . . ?
N3A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
N3B C9B H9BA 109.5 . . ?
N3B C9B H9BB 109.5 . . ?
N3B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
N4A C10A H10A 121.9 . . ?
N4A C10A C11A 116.2(10) . . ?
C11A C10A H10A 121.9 . . ?
N4B C10B H10B 122.7 . . ?
N4B C10B C11B 114.6(9) . . ?
C11B C10B H10B 122.7 . . ?
N5A C11A C10A 117.1(10) . . ?
C12A C11A N5A 120.1(10) . . ?
C12A C11A C10A 122.6(10) . . ?
N5B C11B C10B 119.9(9) . . ?
N5B C11B C12B 121.0(10) . . ?
C12B C11B C10B 118.7(9) . . ?
C11A C12A H12A 120.2 . . ?
C13A C12A C11A 119.6(10) . . ?
C13A C12A H12A 120.2 . . ?
C11B C12B H12B 121.9 . . ?
C13B C12B C11B 116.1(10) . . ?
C13B C12B H12B 121.9 . . ?
N5B C013 C25B 115.3(9) . . ?
N6B C013 N5B 125.8(9) . . ?
N6B C013 C25B 118.9(9) . . ?
N6A C13A C14A 115.8(10) . . ?
C12A C13A N6A 121.1(10) . . ?
C12A C13A C14A 123.0(9) . . ?
N6B C13B C12B 122.0(10) . . ?
N6B C13B C14B 117.1(9) . . ?
C12B C13B C14B 120.8(10) . . ?
N7A C14A C13A 115.8(9) . . ?
N7A C14A H14A 122.1 . . ?
C13A C14A H14A 122.1 . . ?
N7B C14B C13B 116.7(10) . . ?
N7B C14B H14B 121.7 . . ?
C13B C14B H14B 121.7 . . ?
N8A C15A H15A 109.5 . . ?
N8A C15A H15B 109.5 . . ?
N8A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
N8B C15B H15D 109.5 . . ?
N8B C15B H15E 109.5 . . ?
N8B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
N9A C16A N8A 113.9(10) . . ?
N9A C16A C17A 122.9(11) . . ?
C17A C16A N8A 123.2(10) . . ?
N9B C16B N8B 116.7(10) . . ?
N9B C16B C17B 121.9(10) . . ?
C17B C16B N8B 121.4(11) . . ?
N5A C017 N6A 125.3(8) . . ?
N5A C017 C25A 118.7(9) . . ?
N6A C017 C25A 115.9(9) . . ?
C16A C17A H17A 118.9 . . ?
C16A C17A C18A 122.2(12) . . ?
C18A C17A H17A 118.9 . . ?
C16B C17B H17B 120.4 . . ?
C16B C17B C18B 119.1(12) . . ?
C18B C17B H17B 120.4 . . ?
C17A C18A H18A 121.8 . . ?
C17A C18A C19A 116.4(13) . . ?
C19A C18A H18A 121.8 . . ?
C17B C18B H18B 121.0 . . ?
C17B C18B C19B 117.9(12) . . ?
C19B C18B H18B 121.0 . . ?
C18A C19A C21A 119.8(13) . . ?
C20A C19A C18A 118.1(13) . . ?
C20A C19A C21A 122.1(12) . . ?
C18B C19B C21B 120.4(13) . . ?
C20B C19B C18B 119.0(11) . . ?
C20B C19B C21B 120.6(13) . . ?
N9A C20A C19A 124.0(11) . . ?
N9A C20A H20A 118.0 . . ?
C19A C20A H20A 118.0 . . ?
N9B C20B C19B 122.8(12) . . ?
N9B C20B H20B 118.6 . . ?
C19B C20B H20B 118.6 . . ?
O4A C21A C19A 111.4(13) . . ?
O4A C21A H21A 124.3 . . ?
C19A C21A H21A 124.3 . . ?
O4B C21B C19B 107.3(12) . . ?
O4B C21B H21B 126.3 . . ?
C19B C21B H21B 126.3 . . ?
O4A C22A H22A 108.6 . . ?
O4A C22A H22B 108.6 . . ?
O4A C22A C23A 115(2) . . ?
H22A C22A H22B 107.6 . . ?
C23A C22A H22A 108.6 . . ?
C23A C22A H22B 108.6 . . ?
O4B C22B H22C 124.2 . . ?
C23B C22B O4B 111.6(14) . . ?
C23B C22B H22C 124.2 . . ?
C22A C23A H23A 108.9 . . ?
C22A C23A H23B 108.9 . . ?
C22A C23A C24 114(3) . . ?
H23A C23A H23B 107.7 . . ?
C24 C23A H23A 108.9 . . ?
C24 C23A H23B 108.9 . . ?
C22B C23B H23C 118.6 . . ?
C22B C23B C24 122.8(18) . . ?
C24 C23B H23C 118.6 . . ?
C23A C24 H24A 110.4 . . ?
C23A C24 H24B 110.4 . . ?
C23B C24 C23A 107(2) . . ?
C23B C24 H24A 110.4 . . ?
C23B C24 H24B 110.4 . . ?
H24A C24 H24B 108.6 . . ?
C26A C25A C017 119.6(9) . . ?
C30A C25A C017 119.2(9) . . ?
C30A C25A C26A 121.2(9) . . ?
C26B C25B C013 122.3(9) . . ?
C26B C25B C30B 119.4(9) . . ?
C30B C25B C013 118.3(9) . . ?
C25A C26A H26A 121.0 . . ?
C27A C26A C25A 118.0(10) . . ?
C27A C26A H26A 121.0 . . ?
C25B C26B H26B 119.5 . . ?
C25B C26B C27B 121.1(11) . . ?
C27B C26B H26B 119.5 . . ?
C26A C27A H27A 119.7 . . ?
C26A C27A C28A 120.5(10) . . ?
C28A C27A H27A 119.7 . . ?
C26B C27B H27B 119.3 . . ?
C26B C27B C28B 121.4(12) . . ?
C28B C27B H27B 119.3 . . ?
C27A C28A H28A 120.1 . . ?
C29A C28A C27A 119.9(10) . . ?
C29A C28A H28A 120.1 . . ?
C27B C28B H28B 121.3 . . ?
C27B C28B C29B 117.5(12) . . ?
C29B C28B H28B 121.3 . . ?
C28A C29A H29A 119.2 . . ?
C28A C29A C30A 121.7(10) . . ?
C30A C29A H29A 119.2 . . ?
C28B C29B H29B 119.2 . . ?
C30B C29B C28B 121.6(12) . . ?
C30B C29B H29B 119.2 . . ?
C25A C30A H30A 120.6 . . ?
C29A C30A C25A 118.7(10) . . ?
C29A C30A H30A 120.6 . . ?
C25B C30B H30B 120.6 . . ?
C29B C30B C25B 118.9(11) . . ?
C29B C30B H30B 120.6 . . ?
H0WA O0W H0WB 104.6 . . ?
F1_1 C1_1 F3_1 109.4(9) . . ?
F1_1 C1_1 S1_1 109.1(6) . . ?
F2_1 C1_1 F1_1 110.4(8) . . ?
F2_1 C1_1 F3_1 111.3(9) . . ?
F2_1 C1_1 S1_1 110.6(7) . . ?
F3_1 C1_1 S1_1 105.9(7) . . ?
O1_1 S1_1 C1_1 104.8(6) . . ?
O2_1 S1_1 C1_1 103.7(5) . . ?
O2_1 S1_1 O1_1 115.2(6) . . ?
O3_1 S1_1 C1_1 103.5(6) . . ?
O3_1 S1_1 O1_1 113.6(6) . . ?
O3_1 S1_1 O2_1 114.2(6) . . ?
F1_2 C1_2 F2_2 108.8(9) . . ?
F1_2 C1_2 F3_2 112.8(10) . . ?
F1_2 C1_2 S1_2 108.2(8) . . ?
F2_2 C1_2 S1_2 107.3(8) . . ?
F3_2 C1_2 F2_2 116.4(10) . . ?
F3_2 C1_2 S1_2 102.7(8) . . ?
O1_2 S1_2 C1_2 102.5(6) . . ?
O2_2 S1_2 C1_2 104.5(6) . . ?
O2_2 S1_2 O1_2 112.8(7) . . ?
O2_2 S1_2 O3_2 115.4(7) . . ?
O3_2 S1_2 C1_2 103.0(6) . . ?
O3_2 S1_2 O1_2 116.3(7) . . ?
F1_3 C1_3 S1_3 102.7(6) . . ?
F2_3 C1_3 F1_3 105.5(7) . . ?
F2_3 C1_3 S1_3 100.9(6) . . ?
F3_3 C1_3 F1_3 120.1(9) . . ?
F3_3 C1_3 F2_3 124.4(8) . . ?
F3_3 C1_3 S1_3 98.4(8) . . ?
O1_3 S1_3 C1_3 105.0(5) . . ?
O1_3 S1_3 O2_3 115.8(7) . . ?
O2_3 S1_3 C1_3 91.1(5) . . ?
O3_3 S1_3 C1_3 109.3(5) . . ?
O3_3 S1_3 O1_3 113.5(6) . . ?
O3_3 S1_3 O2_3 118.4(7) . . ?
F1_4 C1_4 F2_4 111.2(10) . . ?
F1_4 C1_4 S1_4 105.3(8) . . ?
F2_4 C1_4 S1_4 106.5(9) . . ?
F3_4 C1_4 F1_4 113.3(11) . . ?
F3_4 C1_4 F2_4 113.9(11) . . ?
F3_4 C1_4 S1_4 106.0(9) . . ?
O1_4 S1_4 C1_4 107.1(7) . . ?
O1_4 S1_4 O2_4 113.2(8) . . ?
O1_4 S1_4 O3_4 114.7(9) . . ?
O2_4 S1_4 C1_4 102.9(7) . . ?
O2_4 S1_4 O3_4 112.2(9) . . ?
O3_4 S1_4 C1_4 105.7(8) . . ?
N1_5 C2_5 C3_5 174(3) . . ?
C2_5 C3_5 H3A_5 109.5 . . ?
C2_5 C3_5 H3B_5 109.5 . . ?
C2_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
C2_6 N1_6 C2_6 136(3) 2_656 . ?
N1_6 C2_6 C3_6 143(2) . . ?
C2_6 C3_6 H3A_6 109.5 . . ?
C2_6 C3_6 H3B_6 109.5 . . ?
C2_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1A N2A C4A C5A -178.8(10) . . . . ?
Zn1A N2A C8A N3A -4.0(13) . . . . ?
Zn1A N2A C8A C7A 173.9(10) . . . . ?
Zn1A N4A C10A C11A 5.8(16) . . . . ?
Zn1A N5A C11A C10A -3.3(12) . . . . ?
Zn1A N5A C11A C12A 172.5(9) . . . . ?
Zn1A N5A C017 N6A -174.5(7) . . . . ?
Zn1A N5A C017 C25A 5.8(14) . . . . ?
Zn1A N6B C013 N5B -178.3(7) 2_656 . . . ?
Zn1A N6B C013 C25B 3.2(14) 2_656 . . . ?
Zn1A N6B C13B C12B 179.3(9) 2_656 . . . ?
Zn1A N6B C13B C14B -4.4(12) 2_656 . . . ?
Zn1A N7B N8B C15B 175.6(8) 2_656 . . . ?
Zn1A N7B N8B C16B -8.6(11) 2_656 . . . ?
Zn1A N7B C14B C13B 3.8(14) 2_656 . . . ?
Zn1A N9B C16B N8B -2.4(13) 2_656 . . . ?
Zn1A N9B C16B C17B 177.8(9) 2_656 . . . ?
Zn1A N9B C20B C19B -178.7(10) 2_656 . . . ?
Zn1B N2B C4B C5B -176.3(11) . . . . ?
Zn1B N2B C8B N3B -2.1(13) . . . . ?
Zn1B N2B C8B C7B 175.3(10) . . . . ?
Zn1B N4B C10B C11B 0.8(14) . . . . ?
Zn1B N5B C11B C10B 5.7(14) . . . . ?
Zn1B N5B C11B C12B 178.6(10) . . . . ?
Zn1B N5B C013 N6B -179.6(7) . . . . ?
Zn1B N5B C013 C25B -1.1(13) . . . . ?
Zn2A N6A C13A C12A -179.7(8) . . . . ?
Zn2A N6A C13A C14A 3.3(11) . . . . ?
Zn2A N6A C017 N5A -179.6(7) . . . . ?
Zn2A N6A C017 C25A 0.0(14) . . . . ?
Zn2A N7A N8A C15A -173.7(7) . . . . ?
Zn2A N7A N8A C16A 11.5(12) . . . . ?
Zn2A N7A C14A C13A -5.6(13) . . . . ?
Zn2A N9A C16A N8A -2.2(13) . . . . ?
Zn2A N9A C16A C17A 175.9(9) . . . . ?
Zn2A N9A C20A C19A -179.4(10) . . . . ?
O4A C22A C23A C24 67(4) . . . . ?
O4B C22B C23B C24 55(3) . . . . ?
N2A C4A C5A C6A 6(2) . . . . ?
N2B C4B C5B C6B 2(2) . . . . ?
N3A N4A C10A C11A 178.6(10) . . . . ?
N3B N4B C10B C11B -178.1(10) . . . . ?
N4A N3A C8A N2A 5.1(15) . . . . ?
N4A N3A C8A C7A -172.8(11) . . . . ?
N4A C10A C11A N5A -1.3(17) . . . . ?
N4A C10A C11A C12A -177.0(11) . . . . ?
N4B N3B C8B N2B 0.2(15) . . . . ?
N4B N3B C8B C7B -177.2(11) . . . . ?
N4B C10B C11B N5B -4.7(17) . . . . ?
N4B C10B C11B C12B -177.7(11) . . . . ?
N5A C11A C12A C13A 0.7(17) . . . . ?
N5A C017 C25A C26A 83.4(13) . . . . ?
N5A C017 C25A C30A -96.6(11) . . . . ?
N5B C11B C12B C13B 4.7(19) . . . . ?
N5B C013 C25B C26B -92.9(12) . . . . ?
N5B C013 C25B C30B 89.9(12) . . . . ?
N6A C13A C14A N7A 1.2(14) . . . . ?
N6A C017 C25A C26A -96.3(11) . . . . ?
N6A C017 C25A C30A 83.6(13) . . . . ?
N6B C013 C25B C26B 85.8(14) . . . . ?
N6B C013 C25B C30B -91.5(12) . . . . ?
N6B C13B C14B N7B 0.7(16) . . . . ?
N7A N8A C16A N9A -6.1(14) . . . . ?
N7A N8A C16A C17A 175.8(10) . . . . ?
N7B N8B C16B N9B 7.1(14) . . . . ?
N7B N8B C16B C17B -173.1(10) . . . . ?
N8A N7A C14A C13A -177.6(9) . . . . ?
N8A C16A C17A C18A -176.4(11) . . . . ?
N8B N7B C14B C13B 177.0(9) . . . . ?
N8B C16B C17B C18B -177.4(10) . . . . ?
N9A C16A C17A C18A 6(2) . . . . ?
N9B C16B C17B C18B 2.4(18) . . . . ?
C4A N2A C8A N3A 178.7(10) . . . . ?
C4A N2A C8A C7A -3.4(18) . . . . ?
C4A C5A C6A C7A -6(2) . . . . ?
C4B N2B C8B N3B -176.1(10) . . . . ?
C4B N2B C8B C7B 1.3(18) . . . . ?
C4B C5B C6B C7B 0(3) . . . . ?
C5A C6A C7A C8A 2(2) . . . . ?
C5B C6B C7B C8B -1(3) . . . . ?
C6A C7A C8A N2A 4(2) . . . . ?
C6A C7A C8A N3A -178.8(12) . . . . ?
C6B C7B C8B N2B 1(2) . . . . ?
C6B C7B C8B N3B 177.9(13) . . . . ?
C8A N2A C4A C5A -1.7(19) . . . . ?
C8A N3A N4A Zn1A -3.7(12) . . . . ?
C8A N3A N4A C10A -176.9(11) . . . . ?
C8B N2B C4B C5B -2.8(19) . . . . ?
C8B N3B N4B Zn1B 1.9(12) . . . . ?
C8B N3B N4B C10B -179.2(11) . . . . ?
C9A N3A N4A Zn1A 172.7(8) . . . . ?
C9A N3A N4A C10A -0.5(17) . . . . ?
C9A N3A C8A N2A -171.2(10) . . . . ?
C9A N3A C8A C7A 10.9(18) . . . . ?
C9B N3B N4B Zn1B -176.6(9) . . . . ?
C9B N3B N4B C10B 2.4(17) . . . . ?
C9B N3B C8B N2B 178.7(11) . . . . ?
C9B N3B C8B C7B 1.2(19) . . . . ?
C10A C11A C12A C13A 176.3(11) . . . . ?
C10B C11B C12B C13B 177.6(11) . . . . ?
C11A N5A C017 N6A -4.3(16) . . . . ?
C11A N5A C017 C25A 176.0(9) . . . . ?
C11A C12A C13A N6A 1.4(17) . . . . ?
C11A C12A C13A C14A 178.1(10) . . . . ?
C11B N5B C013 N6B 4.3(16) . . . . ?
C11B N5B C013 C25B -177.1(10) . . . . ?
C11B C12B C13B N6B -4.4(18) . . . . ?
C11B C12B C13B C14B 179.4(11) . . . . ?
C12A C13A C14A N7A -175.7(10) . . . . ?
C12B C13B C14B N7B 177.1(11) . . . . ?
C013 N5B C11B C10B -177.4(10) . . . . ?
C013 N5B C11B C12B -4.5(17) . . . . ?
C013 N6B C13B C12B 4.1(16) . . . . ?
C013 N6B C13B C14B -179.7(10) . . . . ?
C013 C25B C26B C27B 180.0(11) . . . . ?
C013 C25B C30B C29B 175.1(11) . . . . ?
C13A N6A C017 N5A 6.3(15) . . . . ?
C13A N6A C017 C25A -174.0(9) . . . . ?
C13B N6B C013 N5B -4.1(15) . . . . ?
C13B N6B C013 C25B 177.5(9) . . . . ?
C14A N7A N8A C15A -1.4(15) . . . . ?
C14A N7A N8A C16A -176.3(10) . . . . ?
C14B N7B N8B C15B 2.2(15) . . . . ?
C14B N7B N8B C16B 178.1(10) . . . . ?
C15A N8A C16A N9A 179.2(9) . . . . ?
C15A N8A C16A C17A 1.1(17) . . . . ?
C15B N8B C16B N9B -177.2(10) . . . . ?
C15B N8B C16B C17B 2.6(17) . . . . ?
C16A N9A C20A C19A 0.3(18) . . . . ?
C16A C17A C18A C19A -4(2) . . . . ?
C16B N9B C20B C19B 3.0(19) . . . . ?
C16B C17B C18B C19B -0.2(18) . . . . ?
C017 N5A C11A C10A -175.2(10) . . . . ?
C017 N5A C11A C12A 0.6(15) . . . . ?
C017 N6A C13A C12A -4.6(15) . . . . ?
C017 N6A C13A C14A 178.5(9) . . . . ?
C017 C25A C26A C27A 178.5(10) . . . . ?
C017 C25A C30A C29A 178.5(10) . . . . ?
C17A C18A C19A C20A 0(2) . . . . ?
C17A C18A C19A C21A 179.4(15) . . . . ?
C17B C18B C19B C20B -1(2) . . . . ?
C17B C18B C19B C21B -179.0(12) . . . . ?
C18A C19A C20A N9A 1(2) . . . . ?
C18A C19A C21A O4A 0(3) . . . . ?
C18B C19B C20B N9B -1(2) . . . . ?
C18B C19B C21B O4B 0.0(19) . . . . ?
C20A N9A C16A N8A 178.1(10) . . . . ?
C20A N9A C16A C17A -3.8(17) . . . . ?
C20A C19A C21A O4A 179.6(15) . . . . ?
C20B N9B C16B N8B 176.0(10) . . . . ?
C20B N9B C16B C17B -3.8(17) . . . . ?
C20B C19B C21B O4B -178.5(13) . . . . ?
C21A O4A C22A C23A 74(4) . . . . ?
C21A C19A C20A N9A -177.8(15) . . . . ?
C21B O4B C22B C23B -148.7(18) . . . . ?
C21B C19B C20B N9B 177.6(12) . . . . ?
C22A O4A C21A C19A -176.4(18) . . . . ?
C22A C23A C24 C23B 175(2) . . . . ?
C22B O4B C21B C19B 179.1(13) . . . . ?
C22B C23B C24 C23A 73(3) . . . . ?
C25A C26A C27A C28A 2.6(16) . . . . ?
C25B C26B C27B C28B 4(2) . . . . ?
C26A C25A C30A C29A -1.5(16) . . . . ?
C26A C27A C28A C29A -0.6(18) . . . . ?
C26B C25B C30B C29B -2.3(17) . . . . ?
C26B C27B C28B C29B -1(2) . . . . ?
C27A C28A C29A C30A -2.6(18) . . . . ?
C27B C28B C29B C30B -5(2) . . . . ?
C28A C29A C30A C25A 3.7(18) . . . . ?
C28B C29B C30B C25B 6(2) . . . . ?
C30A C25A C26A C27A -1.5(16) . . . . ?
C30B C25B C26B C27B -2.8(17) . . . . ?
F1_1 C1_1 S1_1 O1_1 59.8(9) . . . . ?
F1_1 C1_1 S1_1 O2_1 -179.0(8) . . . . ?
F1_1 C1_1 S1_1 O3_1 -59.5(9) . . . . ?
F2_1 C1_1 S1_1 O1_1 -61.8(9) . . . . ?
F2_1 C1_1 S1_1 O2_1 59.3(9) . . . . ?
F2_1 C1_1 S1_1 O3_1 178.8(8) . . . . ?
F3_1 C1_1 S1_1 O1_1 177.5(9) . . . . ?
F3_1 C1_1 S1_1 O2_1 -61.4(9) . . . . ?
F3_1 C1_1 S1_1 O3_1 58.1(9) . . . . ?
F1_2 C1_2 S1_2 O1_2 -56.0(10) . . . . ?
F1_2 C1_2 S1_2 O2_2 61.9(10) . . . . ?
F1_2 C1_2 S1_2 O3_2 -177.1(10) . . . . ?
F2_2 C1_2 S1_2 O1_2 61.3(10) . . . . ?
F2_2 C1_2 S1_2 O2_2 179.2(9) . . . . ?
F2_2 C1_2 S1_2 O3_2 -59.9(10) . . . . ?
F3_2 C1_2 S1_2 O1_2 -175.5(10) . . . . ?
F3_2 C1_2 S1_2 O2_2 -57.7(10) . . . . ?
F3_2 C1_2 S1_2 O3_2 63.3(10) . . . . ?
F1_3 C1_3 S1_3 O1_3 -64.7(8) . . . . ?
F1_3 C1_3 S1_3 O2_3 52.4(7) . . . . ?
F1_3 C1_3 S1_3 O3_3 173.2(7) . . . . ?
F2_3 C1_3 S1_3 O1_3 -173.5(7) . . . . ?
F2_3 C1_3 S1_3 O2_3 -56.3(7) . . . . ?
F2_3 C1_3 S1_3 O3_3 64.4(8) . . . . ?
F3_3 C1_3 S1_3 O1_3 58.9(8) . . . . ?
F3_3 C1_3 S1_3 O2_3 176.0(8) . . . . ?
F3_3 C1_3 S1_3 O3_3 -63.3(8) . . . . ?
F1_4 C1_4 S1_4 O1_4 -177.5(13) . . . . ?
F1_4 C1_4 S1_4 O2_4 63.0(14) . . . . ?
F1_4 C1_4 S1_4 O3_4 -54.8(14) . . . . ?
F2_4 C1_4 S1_4 O1_4 64.4(13) . . . . ?
F2_4 C1_4 S1_4 O2_4 -55.1(15) . . . . ?
F2_4 C1_4 S1_4 O3_4 -172.9(15) . . . . ?
F3_4 C1_4 S1_4 O1_4 -57.2(13) . . . . ?
F3_4 C1_4 S1_4 O2_4 -176.7(14) . . . . ?
F3_4 C1_4 S1_4 O3_4 65.5(14) . . . . ?
C2_6 N1_6 C2_6 C3_6 -174(5) 2_656 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jmljh200810
_database_code_depnum_ccdc_archive 'CCDC 2087826'
loop_
_audit_author_name
_audit_author_address
'Lydia Karmazin'
;Institut de Chimie de Strasbourg, University of Strasbourg
France
;
_audit_update_record             
;
2021-06-03 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
_audit_creation_date             2021-05-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C160 H136 N32 O16 Zn4, 4(C F3 O3 S)'
_chemical_formula_sum            'C164 H136 F12 N32 O28 S4 Zn4'
_chemical_formula_weight         3620.76
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'-x+1/4, -y+1/4, z'
'x, y+1/2, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'-x+1/4, -y+3/4, z+1/2'
'x+1/2, y, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x+3/4, -y+3/4, z'
'-x, -y, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'x-1/4, y-1/4, -z'
'-x, -y+1/2, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'x-1/4, y+1/4, -z+1/2'
'-x+1/2, -y, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'
'x+1/4, y+1/4, -z'

_cell_length_a                   22.0211(9)
_cell_length_b                   40.1605(16)
_cell_length_c                   42.8610(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     37905(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9608
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.86
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.788
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             14880
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            172833
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.895
_diffrn_reflns_theta_min         1.843
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8431
_reflns_number_total             11322
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         11322
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0727P)²+101.8654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1512
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C38B) \\sim Ueq, Uanis(O4B)
\\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
2. Others
 Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=
 Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(O1B)=1-
 FVAR(1)
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(C6)=
 Sof(H6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(O1)=FVAR(1)
 Sof(C33B)=Sof(H33C)=Sof(H33D)=Sof(C34B)=Sof(C35B)=Sof(H35B)=Sof(C36B)=
 Sof(H36B)=Sof(C37B)=Sof(C38B)=Sof(H38B)=Sof(C39B)=Sof(H39B)=Sof(C40B)=
 Sof(H40B)=Sof(O4B)=1-FVAR(2)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=
 Sof(C37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=Sof(O4)=FVAR(2)
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C8B(H8BA,H8BB), C33(H33A,H33B), C33B(H33C,H33D)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C6(H6), C7(H7), C1B(H1B), C3B(H3B), C4B(H4B),
 C6B(H6B), C7B(H7B), C10(H10), C11(H11), C13(H13), C14(H14), C17(H17), C21(H21),
  C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C29(H29), C30(H30),
 C32(H32), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C35B(H35B),
 C36B(H36B), C38B(H38B), C39B(H39B), C40B(H40B)
3.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C1 C 0.2486(9) 0.7743(6) 0.4102(6) 0.091(5) Uani 0.574(17) 1 d . . P A 1
H1 H 0.275235 0.792919 0.411294 0.109 Uiso 0.574(17) 1 calc R U P A 1
C2 C 0.2831(7) 0.7422(4) 0.4133(5) 0.084(4) Uani 0.574(17) 1 d . . P A 1
C3 C 0.2669(5) 0.7179(4) 0.4109(3) 0.101(3) Uani 0.574(17) 1 d . . P A 1
H3 H 0.225412 0.716124 0.405011 0.122 Uiso 0.574(17) 1 calc R U P A 1
C4 C 0.2965(5) 0.6879(3) 0.4150(3) 0.097(3) Uani 0.574(17) 1 d . . P A 1
H4 H 0.274394 0.667560 0.415327 0.116 Uiso 0.574(17) 1 calc R U P A 1
C5 C 0.3600(7) 0.6880(5) 0.4187(5) 0.090(4) Uani 0.574(17) 1 d . . P A 1
C6 C 0.3845(6) 0.7186(3) 0.4242(4) 0.121(4) Uani 0.574(17) 1 d . . P A 1
H6 H 0.424774 0.719446 0.432141 0.145 Uiso 0.574(17) 1 calc R U P A 1
C7 C 0.3549(6) 0.7484(3) 0.4191(4) 0.114(4) Uani 0.574(17) 1 d . . P A 1
H7 H 0.373977 0.769635 0.418902 0.137 Uiso 0.574(17) 1 calc R U P A 1
C8 C 0.3921(11) 0.6531(4) 0.4232(6) 0.116(7) Uani 0.574(17) 1 d . . P A 1
H8A H 0.362046 0.635301 0.427239 0.139 Uiso 0.574(17) 1 calc R U P A 1
H8B H 0.416691 0.647131 0.404728 0.139 Uiso 0.574(17) 1 calc R U P A 1
C1B C 0.2680(15) 0.7806(9) 0.4051(9) 0.129(9) Uani 0.426(17) 1 d . . P A 2
H1B H 0.286178 0.799482 0.395666 0.155 Uiso 0.426(17) 1 calc R U P A 2
C2B C 0.3004(11) 0.7504(7) 0.4122(6) 0.090(5) Uani 0.426(17) 1 d . . P A 2
C3B C 0.2531(5) 0.7154(3) 0.4282(4) 0.080(4) Uani 0.426(17) 1 d . . P A 2
H3B H 0.211015 0.717574 0.432583 0.096 Uiso 0.426(17) 1 calc R U P A 2
C4B C 0.2849(6) 0.6860(3) 0.4331(5) 0.092(4) Uani 0.426(17) 1 d . . P A 2
H4B H 0.264397 0.667327 0.441647 0.110 Uiso 0.426(17) 1 calc R U P A 2
C5B C 0.3421(8) 0.6836(6) 0.4263(6) 0.078(4) Uani 0.426(17) 1 d . . P A 2
C6B C 0.3785(8) 0.7108(4) 0.4075(4) 0.101(4) Uani 0.426(17) 1 d . . P A 2
H6B H 0.418653 0.707793 0.399829 0.121 Uiso 0.426(17) 1 calc R U P A 2
C7B C 0.3455(9) 0.7390(4) 0.4035(4) 0.096(4) Uani 0.426(17) 1 d . . P A 2
H7B H 0.365388 0.753801 0.389556 0.115 Uiso 0.426(17) 1 calc R U P A 2
C8B C 0.3762(15) 0.6550(7) 0.4292(9) 0.129(10) Uani 0.426(17) 1 d . . P A 2
H8BA H 0.390518 0.648173 0.408268 0.155 Uiso 0.426(17) 1 calc R U P A 2
H8BB H 0.350013 0.637001 0.437404 0.155 Uiso 0.426(17) 1 calc R U P A 2
C9 C 0.46734(14) 0.63340(7) 0.45771(9) 0.0739(9) Uani 1 1 d . . . . .
C10 C 0.4635(2) 0.60158(9) 0.44602(11) 0.1076(16) Uani 1 1 d . . . . .
H10 H 0.434247 0.595975 0.430622 0.129 Uiso 1 1 calc R U . . .
C11 C 0.50353(18) 0.57804(8) 0.45732(10) 0.0949(13) Uani 1 1 d . . . . .
H11 H 0.501991 0.555898 0.449570 0.114 Uiso 1 1 calc R U . . .
C12 C 0.54550(12) 0.58636(6) 0.47966(7) 0.0577(6) Uani 1 1 d . . . . .
C13 C 0.51284(11) 0.64073(6) 0.47942(6) 0.0530(6) Uani 1 1 d . . . . .
H13 H 0.516507 0.662924 0.486849 0.064 Uiso 1 1 calc R U . . .
C14 C 0.58513(11) 0.56195(6) 0.49448(7) 0.0532(6) Uani 1 1 d . . . . .
H14 H 0.585440 0.539270 0.488184 0.064 Uiso 1 1 calc R U . . .
C15 C 0.65596(14) 0.51606(6) 0.52737(7) 0.0613(7) Uani 1 1 d . . . . .
H15A H 0.614815 0.507505 0.530802 0.092 Uiso 1 1 calc R U . . .
H15B H 0.684100 0.505176 0.541855 0.092 Uiso 1 1 calc R U . . .
H15C H 0.668433 0.511397 0.505864 0.092 Uiso 1 1 calc R U . . .
C16 C 0.69263(10) 0.56737(5) 0.55441(5) 0.0430(5) Uani 1 1 d . . . . .
C17 C 0.73150(10) 0.54967(6) 0.57378(5) 0.0459(5) Uani 1 1 d . . . . .
H17 H 0.731755 0.526011 0.573874 0.055 Uiso 1 1 calc R U . . .
C18 C 0.76965(10) 0.56765(6) 0.59284(5) 0.0440(5) Uani 1 1 d . . . . .
C19 C 0.72895(9) 0.61640(5) 0.57450(5) 0.0414(5) Uani 1 1 d . . . . .
C20 C 0.72998(11) 0.65333(6) 0.57329(6) 0.0535(6) Uani 1 1 d . . . . .
C21 C 0.77238(14) 0.66847(8) 0.55352(8) 0.0734(9) Uani 1 1 d . . . . .
H21 H 0.799364 0.655375 0.541329 0.088 Uiso 1 1 calc R U . . .
C22 C 0.7742(2) 0.70287(10) 0.55209(12) 0.1089(17) Uani 1 1 d . . . . .
H22 H 0.802842 0.713620 0.538910 0.131 Uiso 1 1 calc R U . . .
C23 C 0.7347(3) 0.72149(9) 0.56973(13) 0.113(2) Uani 1 1 d . . . . .
H23 H 0.736317 0.745088 0.568454 0.136 Uiso 1 1 calc R U . . .
C24 C 0.6928(2) 0.70684(9) 0.58919(12) 0.1058(17) Uani 1 1 d . . . . .
H24 H 0.665980 0.720161 0.601249 0.127 Uiso 1 1 calc R U . . .
C25 C 0.69018(15) 0.67197(7) 0.59103(8) 0.0718(9) Uani 1 1 d . . . . .
H25 H 0.661481 0.661371 0.604261 0.086 Uiso 1 1 calc R U . . .
C26 C 0.81982(14) 0.51616(6) 0.61312(8) 0.0627(7) Uani 1 1 d . . . . .
H26A H 0.783012 0.505137 0.605470 0.094 Uiso 1 1 calc R U . . .
H26B H 0.827462 0.509409 0.634737 0.094 Uiso 1 1 calc R U . . .
H26C H 0.854430 0.509730 0.600067 0.094 Uiso 1 1 calc R U . . .
C27 C 0.88971(12) 0.56265(7) 0.64677(6) 0.0579(6) Uani 1 1 d . . . . .
H27 H 0.899837 0.539695 0.648027 0.069 Uiso 1 1 calc R U . . .
C28 C 0.92211(13) 0.58747(8) 0.66447(7) 0.0645(7) Uani 1 1 d . . . . .
C29 C 0.96984(19) 0.57912(10) 0.68434(10) 0.1014(14) Uani 1 1 d . . . . .
H29 H 0.982705 0.556630 0.686249 0.122 Uiso 1 1 calc R U . . .
C30 C 0.9979(2) 0.60371(12) 0.70104(13) 0.1252(19) Uani 1 1 d . . . . .
H30 H 1.029927 0.598277 0.715005 0.150 Uiso 1 1 calc R U . . .
C31 C 0.97995(19) 0.63618(11) 0.69764(10) 0.0989(13) Uani 1 1 d . . . . .
C32 C 0.93185(14) 0.64309(8) 0.67703(8) 0.0719(8) Uani 1 1 d . . . . .
H32 H 0.919041 0.665503 0.674415 0.086 Uiso 1 1 calc R U . . .
C33 C 1.0627(11) 0.6585(7) 0.7294(6) 0.233(12) Uani 0.605(5) 1 d . U P B 1
H33A H 1.054340 0.645412 0.748479 0.280 Uiso 0.605(5) 1 calc R U P B 1
H33B H 1.091001 0.645416 0.716274 0.280 Uiso 0.605(5) 1 calc R U P B 1
C34 C 1.0897(5) 0.6871(4) 0.7375(3) 0.121(4) Uani 0.605(5) 1 d . . P B 1
C35 C 1.0806(5) 0.6994(3) 0.7676(3) 0.135(4) Uani 0.605(5) 1 d . . P B 1
H35 H 1.058078 0.687133 0.782627 0.162 Uiso 0.605(5) 1 calc R U P B 1
C36 C 1.1053(5) 0.7298(3) 0.7749(2) 0.124(3) Uani 0.605(5) 1 d . . P B 1
H36 H 1.093971 0.741154 0.793424 0.149 Uiso 0.605(5) 1 calc R U P B 1
C37 C 1.1410(6) 0.7415(6) 0.7575(3) 0.161(9) Uani 0.605(5) 1 d . . P B 1
C38 C 1.1494(4) 0.7328(3) 0.7245(2) 0.135(4) Uani 0.605(5) 1 d . . P B 1
H38 H 1.169699 0.746493 0.709800 0.162 Uiso 0.605(5) 1 calc R U P B 1
C39 C 1.1255(5) 0.7038(3) 0.7179(2) 0.134(4) Uani 0.605(5) 1 d . . P B 1
H39 H 1.134131 0.694119 0.698144 0.161 Uiso 0.605(5) 1 calc R U P B 1
C40 C 1.1582(5) 0.7842(2) 0.7608(2) 0.107(3) Uani 0.605(5) 1 d . . P B 1
H40 H 1.165613 0.796385 0.742202 0.128 Uiso 0.605(5) 1 calc R U P B 1
C33B C 1.0517(13) 0.6586(6) 0.7322(4) 0.112(7) Uani 0.395(5) 1 d . . P B 2
H33C H 1.086890 0.648034 0.721777 0.135 Uiso 0.395(5) 1 calc R U P B 2
H33D H 1.039366 0.644958 0.750362 0.135 Uiso 0.395(5) 1 calc R U P B 2
C34B C 1.0669(7) 0.6980(4) 0.7426(4) 0.094(4) Uani 0.395(5) 1 d . . P B 2
C35B C 1.0329(5) 0.7249(3) 0.7405(2) 0.096(3) Uani 0.395(5) 1 d . . P B 2
H35B H 0.992450 0.722844 0.733001 0.115 Uiso 0.395(5) 1 calc R U P B 2
C36B C 1.0537(4) 0.7559(3) 0.7487(3) 0.094(3) Uani 0.395(5) 1 d . . P B 2
H36B H 1.026857 0.774310 0.747364 0.113 Uiso 0.395(5) 1 calc R U P B 2
C37B C 1.1094(7) 0.7608(4) 0.7584(3) 0.102(5) Uani 0.395(5) 1 d . . P B 2
C38B C 1.1504(13) 0.7497(9) 0.7461(8) 0.185(14) Uani 0.395(5) 1 d . U P B 2
H38B H 1.184041 0.759616 0.735832 0.222 Uiso 0.395(5) 1 calc R U P B 2
C39B C 1.1280(6) 0.7018(4) 0.7536(4) 0.125(6) Uani 0.395(5) 1 d . . P B 2
H39B H 1.152886 0.685122 0.762683 0.150 Uiso 0.395(5) 1 calc R U P B 2
C40B C 1.1284(6) 0.8003(5) 0.7670(4) 0.123(6) Uani 0.395(5) 1 d . . P B 2
H40B H 1.094908 0.814777 0.770106 0.147 Uiso 0.395(5) 1 calc R U P B 2
C41 C 0.1712(2) 0.56029(12) 0.90876(10) 0.1090(15) Uani 1 1 d . . . . .
N1 N 0.55091(8) 0.61793(5) 0.48997(5) 0.0456(4) Uani 1 1 d . . . . .
N2 N 0.61922(8) 0.57251(5) 0.51624(5) 0.0438(4) Uani 1 1 d . . . . .
N3 N 0.65673(9) 0.55209(4) 0.53275(5) 0.0471(4) Uani 1 1 d . . . . .
N4 N 0.68961(8) 0.60127(4) 0.55553(4) 0.0408(4) Uani 1 1 d . . . . .
N5 N 0.76894(8) 0.60159(4) 0.59337(4) 0.0421(4) Uani 1 1 d . . . . .
N6 N 0.81167(9) 0.55241(5) 0.61174(5) 0.0488(4) Uani 1 1 d . . . . .
N7 N 0.84641(9) 0.57312(5) 0.62919(5) 0.0481(4) Uani 1 1 d . . . . .
N8 N 0.90394(10) 0.61937(6) 0.66119(5) 0.0573(5) Uani 1 1 d . . . . .
O1 O 0.2092(8) 0.7811(4) 0.4074(4) 0.173(7) Uani 0.574(17) 1 d . U P A 1
O1B O 0.1946(7) 0.7786(3) 0.4155(4) 0.093(4) Uani 0.426(17) 1 d . . P A 2
O2 O 0.43024(11) 0.65895(5) 0.45035(6) 0.0865(7) Uani 1 1 d . . . . .
O3 O 1.00417(15) 0.66343(8) 0.71179(8) 0.1255(12) Uani 1 1 d . . . . .
O4 O 1.1608(4) 0.79758(17) 0.78327(16) 0.128(3) Uani 0.605(5) 1 d . . P B 1
O4B O 1.1771(10) 0.8133(7) 0.7698(4) 0.307(16) Uani 0.395(5) 1 d . U P B 2
O5 O 0.20969(13) 0.53652(6) 0.96030(6) 0.0920(8) Uani 1 1 d . . . . .
O6 O 0.21734(15) 0.50244(7) 0.91390(6) 0.1099(10) Uani 1 1 d . . . . .
O7 O 0.11882(14) 0.51285(7) 0.93718(6) 0.1048(10) Uani 1 1 d . . . . .
F1 F 0.14193(17) 0.55281(8) 0.88193(6) 0.1414(11) Uani 1 1 d . . . . .
F2 F 0.13959(15) 0.58426(7) 0.92292(7) 0.1244(9) Uani 1 1 d . . . . .
F3 F 0.22456(15) 0.57394(6) 0.90048(6) 0.1263(10) Uani 1 1 d . . . . .
S1 S 0.18044(5) 0.52408(2) 0.93268(2) 0.0923(3) Uani 1 1 d . . . . .
Zn1 Zn 0.625000 0.625000 0.52316(2) 0.03924(10) Uani 1 2 d S T P . .
Zn2 Zn 0.83483(2) 0.625000 0.625000 0.04512(11) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9500 . ?
C1 C2 1.50(3) . ?
C1 O1 0.92(3) . ?
C2 C3 1.05(2) . ?
C2 C7 1.62(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.408(17) . ?
C5 C6 1.36(2) . ?
C5 C8 1.58(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(15) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 O2 1.453(18) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.44(4) . ?
C1B O1B 1.68(4) . ?
C2B C3B 1.88(3) . ?
C2B C7B 1.15(3) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.387(16) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.30(2) . ?
C5B C6B 1.58(2) . ?
C5B C8B 1.38(3) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.36(2) . ?
C7B H7B 0.9500 . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C8B O2 1.50(2) . ?
C9 C10 1.375(5) . ?
C9 C13 1.399(4) . ?
C9 O2 1.349(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.372(4) . ?
C12 C14 1.458(4) . ?
C12 N1 1.348(3) . ?
C13 H13 0.9500 . ?
C13 N1 1.321(3) . ?
C14 H14 0.9500 . ?
C14 N2 1.270(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 N3 1.465(3) . ?
C16 C17 1.388(3) . ?
C16 N3 1.365(3) . ?
C16 N4 1.364(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(3) . ?
C18 N5 1.363(3) . ?
C18 N6 1.373(3) . ?
C19 C20 1.484(3) . ?
C19 N4 1.334(3) . ?
C19 N5 1.335(3) . ?
C20 C21 1.400(4) . ?
C20 C25 1.381(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.404(5) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 N6 1.468(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.442(4) . ?
C27 N7 1.286(3) . ?
C28 C29 1.394(4) . ?
C28 N8 1.350(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.368(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.371(6) . ?
C31 C32 1.407(5) . ?
C31 O3 1.360(5) . ?
C32 H32 0.9500 . ?
C32 N8 1.321(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.34(3) . ?
C33 O3 1.51(2) . ?
C34 C35 1.398(16) . ?
C34 C39 1.333(18) . ?
C35 H35 0.9500 . ?
C35 C36 1.372(12) . ?
C36 H36 0.9500 . ?
C36 C37 1.180(16) . ?
C37 C38 1.468(14) . ?
C37 C40 1.76(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.310(15) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C40 O4 1.105(10) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C33B C34B 1.68(3) . ?
C33B O3 1.38(2) . ?
C34B C35B 1.320(17) . ?
C34B C39B 1.436(18) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.370(13) . ?
C36B H36B 0.9500 . ?
C36B C37B 1.310(16) . ?
C37B C38B 1.14(4) . ?
C37B C40B 1.68(3) . ?
C38B H38B 0.9500 . ?
C38B C39B 2.01(4) . ?
C39B H39B 0.9500 . ?
C40B H40B 0.9500 . ?
C40B O4B 1.20(2) . ?
C41 F1 1.352(5) . ?
C41 F2 1.333(6) . ?
C41 F3 1.345(5) . ?
C41 S1 1.791(5) . ?
N1 Zn1 2.1832(19) . ?
N2 N3 1.362(3) . ?
N2 Zn1 2.1324(18) . ?
N4 Zn1 2.2041(18) . ?
N5 Zn2 2.1970(19) . ?
N6 N7 1.355(3) . ?
N7 Zn2 2.107(2) . ?
N8 Zn2 2.185(2) . ?
O5 S1 1.437(2) . ?
O6 S1 1.437(3) . ?
O7 S1 1.443(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 111.0 . . ?
O1 C1 H1 111.0 . . ?
O1 C1 C2 138(2) . . ?
C1 C2 C7 112.0(12) . . ?
C3 C2 C1 128.4(15) . . ?
C3 C2 C7 119.5(16) . . ?
C2 C3 H3 115.1 . . ?
C2 C3 C4 129.9(12) . . ?
C4 C3 H3 115.1 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(11) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C8 117.1(14) . . ?
C6 C5 C4 114.5(16) . . ?
C6 C5 C8 127.0(13) . . ?
C5 C6 H6 117.7 . . ?
C5 C6 C7 124.6(13) . . ?
C7 C6 H6 117.7 . . ?
C2 C7 H7 124.7 . . ?
C6 C7 C2 110.5(12) . . ?
C6 C7 H7 124.7 . . ?
C5 C8 H8A 111.3 . . ?
C5 C8 H8B 111.3 . . ?
H8A C8 H8B 109.2 . . ?
O2 C8 C5 102.3(14) . . ?
O2 C8 H8A 111.3 . . ?
O2 C8 H8B 111.3 . . ?
C2B C1B H1B 123.8 . . ?
C2B C1B O1B 112(2) . . ?
O1B C1B H1B 123.8 . . ?
C1B C2B C3B 115.7(18) . . ?
C7B C2B C1B 134(2) . . ?
C7B C2B C3B 107(2) . . ?
C2B C3B H3B 122.9 . . ?
C4B C3B C2B 114.3(12) . . ?
C4B C3B H3B 122.9 . . ?
C3B C4B H4B 119.3 . . ?
C5B C4B C3B 121.4(14) . . ?
C5B C4B H4B 119.3 . . ?
C4B C5B C6B 123.9(19) . . ?
C4B C5B C8B 125(2) . . ?
C8B C5B C6B 110(2) . . ?
C5B C6B H6B 124.2 . . ?
C7B C6B C5B 111.7(16) . . ?
C7B C6B H6B 124.2 . . ?
C2B C7B C6B 139(2) . . ?
C2B C7B H7B 110.7 . . ?
C6B C7B H7B 110.7 . . ?
C5B C8B H8BA 108.9 . . ?
C5B C8B H8BB 108.9 . . ?
C5B C8B O2 114(2) . . ?
H8BA C8B H8BB 107.7 . . ?
O2 C8B H8BA 108.9 . . ?
O2 C8B H8BB 108.9 . . ?
C10 C9 C13 118.8(3) . . ?
O2 C9 C10 125.8(3) . . ?
O2 C9 C13 115.4(3) . . ?
C9 C10 H10 121.0 . . ?
C9 C10 C11 118.0(3) . . ?
C11 C10 H10 121.0 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C14 122.9(2) . . ?
N1 C12 C11 121.1(3) . . ?
N1 C12 C14 115.9(2) . . ?
C9 C13 H13 118.8 . . ?
N1 C13 C9 122.4(2) . . ?
N1 C13 H13 118.8 . . ?
C12 C14 H14 121.7 . . ?
N2 C14 C12 116.7(2) . . ?
N2 C14 H14 121.7 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
N3 C16 C17 122.2(2) . . ?
N4 C16 C17 121.3(2) . . ?
N4 C16 N3 116.4(2) . . ?
C16 C17 H17 121.2 . . ?
C18 C17 C16 117.5(2) . . ?
C18 C17 H17 121.2 . . ?
N5 C18 C17 121.8(2) . . ?
N5 C18 N6 116.3(2) . . ?
N6 C18 C17 121.8(2) . . ?
N4 C19 C20 116.32(19) . . ?
N4 C19 N5 126.5(2) . . ?
N5 C19 C20 117.15(19) . . ?
C21 C20 C19 117.7(3) . . ?
C25 C20 C19 120.9(3) . . ?
C25 C20 C21 121.4(3) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 C20 118.7(4) . . ?
C22 C21 H21 120.7 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.7(3) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.2(4) . . ?
C25 C24 H24 120.4 . . ?
C20 C25 C24 118.9(4) . . ?
C20 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N6 C26 H26A 109.5 . . ?
N6 C26 H26B 109.5 . . ?
N6 C26 H26C 109.5 . . ?
C28 C27 H27 121.6 . . ?
N7 C27 H27 121.6 . . ?
N7 C27 C28 116.7(2) . . ?
C29 C28 C27 121.9(3) . . ?
N8 C28 C27 117.0(2) . . ?
N8 C28 C29 121.1(3) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.1(4) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.1(4) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 118.2(3) . . ?
O3 C31 C30 127.2(3) . . ?
O3 C31 C32 114.6(4) . . ?
C31 C32 H32 119.0 . . ?
N8 C32 C31 122.1(3) . . ?
N8 C32 H32 119.0 . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C34 C33 O3 113(2) . . ?
O3 C33 H33A 108.9 . . ?
O3 C33 H33B 108.9 . . ?
C33 C34 C35 118.7(18) . . ?
C39 C34 C33 122.0(17) . . ?
C39 C34 C35 119.3(12) . . ?
C34 C35 H35 121.1 . . ?
C36 C35 C34 117.9(12) . . ?
C36 C35 H35 121.1 . . ?
C35 C36 H36 120.8 . . ?
C37 C36 C35 118.4(11) . . ?
C37 C36 H36 120.8 . . ?
C36 C37 C38 126.6(11) . . ?
C36 C37 C40 118.7(12) . . ?
C38 C37 C40 106.4(14) . . ?
C37 C38 H38 124.1 . . ?
C39 C38 C37 111.8(12) . . ?
C39 C38 H38 124.1 . . ?
C34 C39 H39 118.4 . . ?
C38 C39 C34 123.2(10) . . ?
C38 C39 H39 118.4 . . ?
C37 C40 H40 118.1 . . ?
O4 C40 C37 123.7(10) . . ?
O4 C40 H40 118.1 . . ?
H33C C33B H33D 109.4 . . ?
C34B C33B H33C 111.6 . . ?
C34B C33B H33D 111.6 . . ?
O3 C33B H33C 111.6 . . ?
O3 C33B H33D 111.6 . . ?
O3 C33B C34B 100.8(16) . . ?
C35B C34B C33B 130.1(14) . . ?
C35B C34B C39B 117.7(14) . . ?
C39B C34B C33B 112.1(14) . . ?
C34B C35B H35B 118.8 . . ?
C34B C35B C36B 122.5(11) . . ?
C36B C35B H35B 118.8 . . ?
C35B C36B H36B 118.9 . . ?
C37B C36B C35B 122.2(11) . . ?
C37B C36B H36B 118.9 . . ?
C36B C37B C40B 116.6(11) . . ?
C38B C37B C36B 122.5(19) . . ?
C38B C37B C40B 106(2) . . ?
C37B C38B H38B 131.9 . . ?
C37B C38B C39B 96(2) . . ?
C39B C38B H38B 131.9 . . ?
C34B C39B C38B 106.4(13) . . ?
C34B C39B H39B 126.8 . . ?
C38B C39B H39B 126.8 . . ?
C37B C40B H40B 114.5 . . ?
O4B C40B C37B 131(2) . . ?
O4B C40B H40B 114.5 . . ?
F1 C41 S1 111.2(3) . . ?
F2 C41 F1 107.4(5) . . ?
F2 C41 F3 106.4(3) . . ?
F2 C41 S1 112.6(3) . . ?
F3 C41 F1 106.4(4) . . ?
F3 C41 S1 112.5(4) . . ?
C12 N1 Zn1 113.70(16) . . ?
C13 N1 C12 118.9(2) . . ?
C13 N1 Zn1 127.39(16) . . ?
C14 N2 N3 122.6(2) . . ?
C14 N2 Zn1 117.88(16) . . ?
N3 N2 Zn1 119.12(14) . . ?
C16 N3 C15 123.9(2) . . ?
N2 N3 C15 120.4(2) . . ?
N2 N3 C16 115.70(18) . . ?
C16 N4 Zn1 116.16(15) . . ?
C19 N4 C16 116.38(19) . . ?
C19 N4 Zn1 127.29(14) . . ?
C18 N5 Zn2 115.51(15) . . ?
C19 N5 C18 116.3(2) . . ?
C19 N5 Zn2 128.21(15) . . ?
C18 N6 C26 123.2(2) . . ?
N7 N6 C18 115.63(18) . . ?
N7 N6 C26 121.1(2) . . ?
C27 N7 N6 122.8(2) . . ?
C27 N7 Zn2 117.58(19) . . ?
N6 N7 Zn2 119.44(14) . . ?
C28 N8 Zn2 112.27(18) . . ?
C32 N8 C28 119.5(2) . . ?
C32 N8 Zn2 127.9(2) . . ?
C9 O2 C8 114.5(7) . . ?
C9 O2 C8B 122.7(10) . . ?
C31 O3 C33 117.0(11) . . ?
C31 O3 C33B 117.9(11) . . ?
O5 S1 C41 103.91(17) . . ?
O5 S1 O7 114.84(16) . . ?
O6 S1 C41 103.6(2) . . ?
O6 S1 O5 114.7(2) . . ?
O6 S1 O7 114.70(16) . . ?
O7 S1 C41 102.9(2) . . ?
N1 Zn1 N1 98.68(10) . 4_665 ?
N1 Zn1 N4 146.77(7) 4_665 4_665 ?
N1 Zn1 N4 89.08(7) . 4_665 ?
N1 Zn1 N4 89.08(7) 4_665 . ?
N1 Zn1 N4 146.77(7) . . ?
N2 Zn1 N1 74.71(7) . . ?
N2 Zn1 N1 94.73(7) . 4_665 ?
N2 Zn1 N1 74.71(7) 4_665 4_665 ?
N2 Zn1 N1 94.73(7) 4_665 . ?
N2 Zn1 N2 164.01(11) . 4_665 ?
N2 Zn1 N4 118.45(7) 4_665 . ?
N2 Zn1 N4 72.46(7) 4_665 4_665 ?
N2 Zn1 N4 118.45(7) . 4_665 ?
N2 Zn1 N4 72.46(7) . . ?
N4 Zn1 N4 101.97(10) 4_665 . ?
N5 Zn2 N5 97.33(10) . 2_566 ?
N7 Zn2 N5 73.10(7) . . ?
N7 Zn2 N5 116.79(7) 2_566 . ?
N7 Zn2 N5 73.10(7) 2_566 2_566 ?
N7 Zn2 N5 116.78(7) . 2_566 ?
N7 Zn2 N7 166.09(11) . 2_566 ?
N7 Zn2 N8 94.50(8) . 2_566 ?
N7 Zn2 N8 75.69(8) . . ?
N7 Zn2 N8 94.50(8) 2_566 . ?
N7 Zn2 N8 75.69(8) 2_566 2_566 ?
N8 Zn2 N5 148.63(8) . . ?
N8 Zn2 N5 93.80(8) 2_566 . ?
N8 Zn2 N5 93.80(8) . 2_566 ?
N8 Zn2 N5 148.63(8) 2_566 2_566 ?
N8 Zn2 N8 91.69(12) . 2_566 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -176.8(18) . . . . ?
C1 C2 C7 C6 175.5(16) . . . . ?
C2 C3 C4 C5 -10(2) . . . . ?
C3 C2 C7 C6 -8(2) . . . . ?
C3 C4 C5 C6 13(2) . . . . ?
C3 C4 C5 C8 -179.7(15) . . . . ?
C4 C5 C6 C7 -16(3) . . . . ?
C4 C5 C8 O2 -130.8(16) . . . . ?
C5 C6 C7 C2 13(2) . . . . ?
C5 C8 O2 C9 -174.5(10) . . . . ?
C6 C5 C8 O2 35(3) . . . . ?
C7 C2 C3 C4 8(3) . . . . ?
C8 C5 C6 C7 178.1(18) . . . . ?
C1B C2B C3B C4B 177(2) . . . . ?
C1B C2B C7B C6B -177(3) . . . . ?
C2B C3B C4B C5B -2(2) . . . . ?
C3B C2B C7B C6B -18(4) . . . . ?
C3B C4B C5B C6B -10(3) . . . . ?
C3B C4B C5B C8B -177(2) . . . . ?
C4B C5B C6B C7B 9(3) . . . . ?
C4B C5B C8B O2 -122(3) . . . . ?
C5B C6B C7B C2B 9(3) . . . . ?
C5B C8B O2 C9 176.0(19) . . . . ?
C6B C5B C8B O2 69(3) . . . . ?
C7B C2B C3B C4B 14(2) . . . . ?
C8B C5B C6B C7B 178.6(19) . . . . ?
C9 C10 C11 C12 0.3(7) . . . . ?
C9 C13 N1 C12 -0.5(4) . . . . ?
C9 C13 N1 Zn1 179.1(2) . . . . ?
C10 C9 C13 N1 -2.5(5) . . . . ?
C10 C9 O2 C8 -13.2(14) . . . . ?
C10 C9 O2 C8B 4(2) . . . . ?
C10 C11 C12 C14 174.3(4) . . . . ?
C10 C11 C12 N1 -3.4(6) . . . . ?
C11 C12 C14 N2 -175.6(3) . . . . ?
C11 C12 N1 C13 3.5(4) . . . . ?
C11 C12 N1 Zn1 -176.1(3) . . . . ?
C12 C14 N2 N3 177.5(2) . . . . ?
C12 C14 N2 Zn1 -9.8(3) . . . . ?
C13 C9 C10 C11 2.6(7) . . . . ?
C13 C9 O2 C8 167.4(13) . . . . ?
C13 C9 O2 C8B -176(2) . . . . ?
C14 C12 N1 C13 -174.3(2) . . . . ?
C14 C12 N1 Zn1 6.0(3) . . . . ?
C14 N2 N3 C15 -4.4(3) . . . . ?
C14 N2 N3 C16 177.1(2) . . . . ?
C16 C17 C18 N5 1.3(3) . . . . ?
C16 C17 C18 N6 -176.9(2) . . . . ?
C17 C16 N3 C15 -0.9(4) . . . . ?
C17 C16 N3 N2 177.6(2) . . . . ?
C17 C16 N4 C19 4.7(3) . . . . ?
C17 C16 N4 Zn1 -179.76(16) . . . . ?
C17 C18 N5 C19 0.3(3) . . . . ?
C17 C18 N5 Zn2 -179.02(16) . . . . ?
C17 C18 N6 C26 0.4(4) . . . . ?
C17 C18 N6 N7 179.8(2) . . . . ?
C18 N6 N7 C27 -176.3(2) . . . . ?
C18 N6 N7 Zn2 -1.6(3) . . . . ?
C19 C20 C21 C22 -179.8(2) . . . . ?
C19 C20 C25 C24 179.9(2) . . . . ?
C20 C19 N4 C16 173.9(2) . . . . ?
C20 C19 N4 Zn1 -1.1(3) . . . . ?
C20 C19 N5 C18 -176.4(2) . . . . ?
C20 C19 N5 Zn2 2.9(3) . . . . ?
C20 C21 C22 C23 -0.4(5) . . . . ?
C21 C20 C25 C24 -0.3(4) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C22 C23 C24 C25 -0.2(5) . . . . ?
C23 C24 C25 C20 0.3(5) . . . . ?
C25 C20 C21 C22 0.4(4) . . . . ?
C26 N6 N7 C27 3.0(4) . . . . ?
C26 N6 N7 Zn2 177.76(18) . . . . ?
C27 C28 C29 C30 -178.6(4) . . . . ?
C27 C28 N8 C32 179.6(3) . . . . ?
C27 C28 N8 Zn2 -6.4(3) . . . . ?
C28 C27 N7 N6 -178.8(2) . . . . ?
C28 C27 N7 Zn2 6.3(3) . . . . ?
C28 C29 C30 C31 -1.4(8) . . . . ?
C29 C28 N8 C32 0.0(5) . . . . ?
C29 C28 N8 Zn2 174.1(3) . . . . ?
C29 C30 C31 C32 0.8(8) . . . . ?
C29 C30 C31 O3 -178.1(5) . . . . ?
C30 C31 C32 N8 0.2(7) . . . . ?
C30 C31 O3 C33 9.9(14) . . . . ?
C30 C31 O3 C33B -0.7(15) . . . . ?
C31 C32 N8 C28 -0.6(5) . . . . ?
C31 C32 N8 Zn2 -173.6(3) . . . . ?
C32 C31 O3 C33 -169.0(12) . . . . ?
C32 C31 O3 C33B -179.7(13) . . . . ?
C33 C34 C35 C36 -175.8(16) . . . . ?
C33 C34 C39 C38 175.6(16) . . . . ?
C34 C33 O3 C31 167.9(15) . . . . ?
C34 C35 C36 C37 -12(2) . . . . ?
C35 C34 C39 C38 -5.5(19) . . . . ?
C35 C36 C37 C38 20(3) . . . . ?
C35 C36 C37 C40 163.8(10) . . . . ?
C36 C37 C38 C39 -19(3) . . . . ?
C36 C37 C40 O4 36(2) . . . . ?
C37 C38 C39 C34 10.2(18) . . . . ?
C38 C37 C40 O4 -173.2(12) . . . . ?
C39 C34 C35 C36 5.2(19) . . . . ?
C40 C37 C38 C39 -166.1(9) . . . . ?
C33B C34B C35B C36B -176.6(16) . . . . ?
C33B C34B C39B C38B 154.5(17) . . . . ?
C34B C33B O3 C31 178.5(9) . . . . ?
C34B C35B C36B C37B 2(2) . . . . ?
C35B C34B C39B C38B -22(2) . . . . ?
C35B C36B C37B C38B 46(3) . . . . ?
C35B C36B C37B C40B 178.9(12) . . . . ?
C36B C37B C38B C39B -63(2) . . . . ?
C36B C37B C40B O4B -162(2) . . . . ?
C38B C37B C40B O4B -22(3) . . . . ?
C39B C34B C35B C36B -1(2) . . . . ?
C40B C37B C38B C39B 160.1(11) . . . . ?
N1 C12 C14 N2 2.3(4) . . . . ?
N3 C16 C17 C18 174.3(2) . . . . ?
N3 C16 N4 C19 -173.61(19) . . . . ?
N3 C16 N4 Zn1 1.9(2) . . . . ?
N4 C16 C17 C18 -3.9(3) . . . . ?
N4 C16 N3 C15 177.4(2) . . . . ?
N4 C16 N3 N2 -4.1(3) . . . . ?
N4 C19 C20 C21 -94.0(3) . . . . ?
N4 C19 C20 C25 85.7(3) . . . . ?
N4 C19 N5 C18 0.6(3) . . . . ?
N4 C19 N5 Zn2 179.87(16) . . . . ?
N5 C18 N6 C26 -177.8(2) . . . . ?
N5 C18 N6 N7 1.5(3) . . . . ?
N5 C19 C20 C21 83.3(3) . . . . ?
N5 C19 C20 C25 -97.0(3) . . . . ?
N5 C19 N4 C16 -3.1(3) . . . . ?
N5 C19 N4 Zn1 -178.07(16) . . . . ?
N6 C18 N5 C19 178.63(19) . . . . ?
N6 C18 N5 Zn2 -0.7(2) . . . . ?
N7 C27 C28 C29 179.9(3) . . . . ?
N7 C27 C28 N8 0.4(4) . . . . ?
N8 C28 C29 C30 1.0(7) . . . . ?
O1 C1 C2 C3 6(6) . . . . ?
O1 C1 C2 C7 -178(4) . . . . ?
O1B C1B C2B C3B 4(3) . . . . ?
O1B C1B C2B C7B 161(3) . . . . ?
O2 C9 C10 C11 -176.8(4) . . . . ?
O2 C9 C13 N1 176.9(3) . . . . ?
O3 C31 C32 N8 179.2(4) . . . . ?
O3 C33 C34 C35 97.4(19) . . . . ?
O3 C33 C34 C39 -84(2) . . . . ?
O3 C33B C34B C35B 19(3) . . . . ?
O3 C33B C34B C39B -156.8(17) . . . . ?
F1 C41 S1 O5 -177.9(3) . . . . ?
F1 C41 S1 O6 61.9(4) . . . . ?
F1 C41 S1 O7 -57.8(4) . . . . ?
F2 C41 S1 O5 -57.2(4) . . . . ?
F2 C41 S1 O6 -177.5(3) . . . . ?
F2 C41 S1 O7 62.8(3) . . . . ?
F3 C41 S1 O5 62.9(3) . . . . ?
F3 C41 S1 O6 -57.3(3) . . . . ?
F3 C41 S1 O7 -177.0(3) . . . . ?
Zn1 N2 N3 C15 -176.94(18) . . . . ?
Zn1 N2 N3 C16 4.5(3) . . . . ?

_platon_squeeze_details          
;
 The residual electron density was assigned to a molecule of
 triflate anion and a molecule of the acetonitrile solvent
 [3366/32 = 105 e per asymmetric unit; one molecule of CF3SO3
 and one molecule of CH3CN would give 95e].
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.000 14 2 ' '
2 0.750 0.000 0.250 14 2 ' '
3 0.000 0.000 0.500 14 2 ' '
4 0.250 0.000 0.750 14 2 ' '
5 0.898 0.125 0.375 896 343 ' '
6 0.398 0.125 0.875 896 343 ' '
7 0.125 0.125 0.125 116 75 ' '
8 0.625 0.125 0.625 116 75 ' '
9 0.500 0.250 0.250 14 2 ' '
10 0.250 0.250 0.500 14 2 ' '
11 1.000 0.250 0.750 14 2 ' '
12 0.750 0.250 1.000 14 2 ' '
13 0.602 0.375 0.125 896 343 ' '
14 0.102 0.375 0.625 896 343 ' '
15 0.875 0.375 0.375 116 75 ' '
16 0.375 0.375 0.875 116 75 ' '
17 0.000 0.500 0.000 14 2 ' '
18 0.250 0.500 0.250 14 2 ' '
19 0.500 0.500 0.500 14 2 ' '
20 0.750 0.500 0.750 14 2 ' '
21 0.398 0.625 0.375 896 343 ' '
22 0.898 0.625 0.875 896 343 ' '
23 0.625 0.625 0.125 116 75 ' '
24 0.125 0.625 0.625 116 75 ' '
25 1.000 0.750 0.250 14 2 ' '
26 0.750 0.750 0.500 14 2 ' '
27 0.500 0.750 0.750 14 2 ' '
28 0.250 0.750 1.000 14 2 ' '
29 0.102 0.875 0.125 896 343 ' '
30 0.602 0.875 0.625 896 343 ' '
31 0.375 0.875 0.375 116 75 ' '
32 0.875 0.875 0.875 116 75 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jhgr7e
_database_code_depnum_ccdc_archive 'CCDC 2087824'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut fur Technologie
Germany
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
_audit_creation_date             2021-09-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C112 H100 N32 O4 Zn4, 8(C F3 O3 S)'
_chemical_formula_sum            'C120 H100 F24 N32 O28 S8 Zn4'
_chemical_formula_weight         3412.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.2453(6)
_cell_length_b                   19.5477(5)
_cell_length_c                   30.1463(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.636(2)
_cell_angle_gamma                90
_cell_volume                     17118.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.378
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             6928
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            38643
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        60.000
_diffrn_reflns_theta_max         60.000
_diffrn_reflns_theta_min         2.725
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Cu Genix 3D'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7271
_reflns_number_total             12459
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.723
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.333
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         12459
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.1577
_refine_ls_R_factor_gt           0.1316
_refine_ls_restrained_S_all      1.335
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3560
_refine_ls_wR_factor_ref         0.3759
_refine_special_details          ?
_olex2_refinement_description    
;
1. Same fragment restrains
{S1, O3, O4, O5, C57, F1, F2, F3} sigma for 1-2: 0.02, 1-3: 0.04
as in
{S2, O6, O7, O8, C58, F4, F5, F6}
{S1, O3, O4, O5, C57, F1, F2, F3} sigma for 1-2: 0.02, 1-3: 0.04
as in
{S4, O12, O13, O14, C60, F10, F11, F12}
2. Others
 Fixed Sof: N1A(0.6) O1A(0.6) O2A(0.6) C1A(0.6) H1A(0.6) C2A(0.6) H2A(0.6)
 C3A(0.6) H3A(0.6) C4A(0.6) H4A(0.6) C5A(0.6) N1B(0.4) C1B(0.4) H1B(0.4)
 C2B(0.4) C3B(0.4) H3B(0.4) C4B(0.4) H4B(0.4) C5B(0.4) H22(0.4) C25A(0.6)
 H25A(0.6) H25B(0.6) C26A(0.6) C27A(0.6) H27A(0.6) C28A(0.6) H28A(0.6)
 C29A(0.6) C30A(0.6) H30A(0.6) C31A(0.6) H31A(0.6) C32A(0.6) H32A(0.6)
 H32B(0.6) H33(0.4) C52A(0.6) C53A(0.6) H53A(0.6) C54A(0.6) H54A(0.6) C55A(0.6)
 H55A(0.6) C56A(0.6) H56A(0.6) N16A(0.6) C52B(0.4) C53B(0.4) H53B(0.4)
 C54B(0.4) H54B(0.4) C55B(0.4) C56B(0.4) H56B(0.4) N16B(0.4) O1B(0.4) O2B(0.4)
 C25B(0.4) H25C(0.4) H25D(0.4) C26B(0.4) C27B(0.4) H27B(0.4) C28B(0.4)
 H28B(0.4) C29B(0.4) C30B(0.4) H30B(0.4) C31B(0.4) H31B(0.4) C32B(0.4)
 H32C(0.4) H32D(0.4)
3.a Secondary CH2 refined with riding coordinates:
 C25A(H25A,H25B), C32A(H32A,H32B), C25B(H25C,H25D), C32B(H32C,H32D)
3.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A), C1B(H1B), C3B(H3B), C4B(H4B), C7(H7),
 C9(H9), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21),
 C22(H22), C23(H23), C24(H24), C27A(H27A), C28A(H28A), C30A(H30A), C31A(H31A),
 C33(H33), C34(H34), C36(H36), C37(H37), C39(H39), C41(H41), C45(H45), C46(H46),
  C47(H47), C48(H48), C49(H49), C50(H50), C53A(H53A), C54A(H54A), C55A(H55A),
 C56A(H56A), C53B(H53B), C54B(H54B), C56B(H56B), C27B(H27B), C28B(H28B),
 C30B(H30B), C31B(H31B)
3.c Fitted hexagon refined as free rotating group:
 C26B(C27B,C28B,C29B,C30B,C31B)
3.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C19(H19A,H19B,H19C), C38(H38A,H38B,H38C), C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.000000 -0.36552(7) 0.250000 0.1074(7) Uani 1 2 d S T P . .
Zn2 Zn 0.11839(4) -0.13435(5) 0.15973(3) 0.0698(4) Uani 1 1 d . . . . .
Zn3 Zn 0.000000 0.09474(6) 0.250000 0.0645(4) Uani 1 2 d S T P . .
N1A N -0.0580(6) -0.4411(7) 0.2653(5) 0.080(3) Uiso 0.6 1 d . . P A 1
N2 N -0.0857(4) -0.4202(4) 0.2014(3) 0.123(4) Uani 1 1 d . . . . .
N3 N -0.0548(3) -0.3769(4) 0.1970(3) 0.103(3) Uani 1 1 d . . . . .
N4 N 0.0166(3) -0.2891(3) 0.1988(2) 0.0782(19) Uani 1 1 d . . . . .
N5 N 0.0605(2) -0.2058(3) 0.1649(2) 0.0733(18) Uani 1 1 d . . . . .
N6 N 0.0756(2) -0.1266(3) 0.0978(2) 0.0686(16) Uani 1 1 d . . . . .
N7 N 0.0895(2) -0.0859(3) 0.0668(2) 0.0769(17) Uani 1 1 d . . . . .
N8 N 0.1496(2) -0.0571(3) 0.1219(2) 0.0704(16) Uani 1 1 d . . . . .
N9 N 0.0333(2) 0.1688(3) 0.2124(2) 0.0737(16) Uani 1 1 d . . . . .
N10 N -0.0303(2) 0.1511(3) 0.1592(2) 0.0739(17) Uani 1 1 d . . . . .
N11 N -0.0423(2) 0.1051(3) 0.1880(2) 0.0617(14) Uani 1 1 d . . . . .
N12 N -0.0559(2) 0.0190(3) 0.25434(19) 0.0611(14) Uani 1 1 d . . . . .
N13 N -0.1000(2) -0.0632(3) 0.28755(19) 0.0617(14) Uani 1 1 d . . . . .
N14 N -0.1730(2) -0.1418(4) 0.2864(3) 0.0793(19) Uani 1 1 d . . . . .
N15 N -0.2070(3) -0.1832(5) 0.2929(3) 0.116(3) Uani 1 1 d . . . . .
O1A O 0.2596(3) 0.1180(5) 0.1106(4) 0.090(3) Uiso 0.6 1 d . . P B 1
O2A O 0.1606(3) 0.3129(5) 0.1931(3) 0.089(3) Uiso 0.6 1 d . . P B 1
C1A C -0.0516(7) -0.4740(9) 0.3052(6) 0.098(5) Uiso 0.6 1 d . . P A 1
H1A H -0.025159 -0.463168 0.325322 0.117 Uiso 0.6 1 calc R U P A 1
C2A C -0.0811(8) -0.5212(11) 0.3177(8) 0.110(6) Uiso 0.6 1 d . . P A 1
H2A H -0.076717 -0.545692 0.345075 0.132 Uiso 0.6 1 calc R U P A 1
C3A C -0.1224(10) -0.5305(13) 0.2826(9) 0.136(7) Uiso 0.6 1 d . . P A 1
H3A H -0.144794 -0.563208 0.288841 0.163 Uiso 0.6 1 calc R U P A 1
C4A C -0.1296(8) -0.4985(11) 0.2458(8) 0.126(6) Uiso 0.6 1 d . . P A 1
H4A H -0.156990 -0.506907 0.226464 0.151 Uiso 0.6 1 calc R U P A 1
C5A C -0.0948(8) -0.4471(12) 0.2325(9) 0.115(7) Uiso 0.6 1 d . . P A 1
N1B N -0.0332(6) -0.4426(7) 0.2762(5) 0.055(3) Uiso 0.4 1 d . . P A 2
C1B C -0.0254(7) -0.4787(9) 0.3147(6) 0.059(4) Uiso 0.4 1 d . . P A 2
H1B H 0.002140 -0.468755 0.333535 0.070 Uiso 0.4 1 calc R U P A 2
C2B C -0.0526(7) -0.5268(9) 0.3284(6) 0.062(4) Uiso 0.4 1 d . . P A 2
C3B C -0.0960(8) -0.5395(10) 0.2991(8) 0.065(5) Uiso 0.4 1 d . . P A 2
H3B H -0.118936 -0.568824 0.308620 0.077 Uiso 0.4 1 calc R U P A 2
C4B C -0.1026(6) -0.5087(8) 0.2588(6) 0.052(4) Uiso 0.4 1 d . . P A 2
H4B H -0.127501 -0.523890 0.238086 0.063 Uiso 0.4 1 calc R U P A 2
C5B C -0.0763(8) -0.4587(9) 0.2464(8) 0.053(4) Uiso 0.4 1 d . . P A 2
C6 C -0.1243(6) -0.4339(7) 0.1667(5) 0.167(7) Uani 1 1 d . . . . .
H6A H -0.123879 -0.400536 0.142553 0.200 Uiso 1 1 calc R U . . .
H6B H -0.153402 -0.430306 0.179692 0.200 Uiso 1 1 calc R U . . .
H6C H -0.121182 -0.480178 0.154872 0.200 Uiso 1 1 calc R U . . .
C7 C -0.0526(4) -0.3390(4) 0.1611(3) 0.094(3) Uani 1 1 d . . . . .
H7 H -0.075513 -0.341724 0.136149 0.113 Uiso 1 1 calc R U . . .
C8 C -0.0135(4) -0.2930(4) 0.1615(3) 0.084(2) Uani 1 1 d . . . . .
C9 C -0.0081(3) -0.2516(4) 0.1247(3) 0.076(2) Uani 1 1 d . . . . .
H9 H -0.029772 -0.252324 0.098729 0.092 Uiso 1 1 calc R U . . .
C10 C 0.0305(3) -0.2090(4) 0.1278(3) 0.071(2) Uani 1 1 d . . . . .
C11 C 0.0520(3) -0.2487(4) 0.1985(2) 0.070(2) Uani 1 1 d . . . . .
C12 C 0.0868(3) -0.2475(4) 0.2383(3) 0.083(3) Uani 1 1 d . . . . .
C13 C 0.1275(4) -0.2891(5) 0.2395(3) 0.103(3) Uani 1 1 d . . . . .
H13 H 0.132878 -0.316826 0.214758 0.123 Uiso 1 1 calc R U . . .
C14 C 0.1584(5) -0.2875(6) 0.2775(4) 0.120(4) Uani 1 1 d . . . . .
H14 H 0.185056 -0.315677 0.279608 0.144 Uiso 1 1 calc R U . . .
C15 C 0.1512(5) -0.2462(6) 0.3120(4) 0.112(3) Uani 1 1 d . . . . .
H15 H 0.173861 -0.244835 0.337249 0.135 Uiso 1 1 calc R U . . .
C16 C 0.1136(4) -0.2068(5) 0.3123(3) 0.091(3) Uani 1 1 d . . . . .
H16 H 0.109465 -0.179486 0.337583 0.109 Uiso 1 1 calc R U . . .
C17 C 0.0810(3) -0.2067(4) 0.2755(3) 0.081(2) Uani 1 1 d . . . . .
H17 H 0.054430 -0.178691 0.275259 0.097 Uiso 1 1 calc R U . . .
C18 C 0.0391(3) -0.1654(4) 0.0913(3) 0.0687(19) Uani 1 1 d . . . . .
H18 H 0.019341 -0.164875 0.063990 0.082 Uiso 1 1 calc R U . . .
C19 C 0.0638(3) -0.0846(5) 0.0220(3) 0.084(2) Uani 1 1 d . . . . .
H19A H 0.031380 -0.074355 0.024398 0.101 Uiso 1 1 calc R U . . .
H19B H 0.066195 -0.129307 0.007736 0.101 Uiso 1 1 calc R U . . .
H19C H 0.076680 -0.049291 0.004010 0.101 Uiso 1 1 calc R U . . .
C20 C 0.1298(3) -0.0479(4) 0.0799(3) 0.071(2) Uani 1 1 d . . . . .
C21 C 0.1880(3) -0.0253(5) 0.1349(3) 0.090(3) Uani 1 1 d . . . . .
H21 H 0.200900 -0.030835 0.165076 0.108 Uiso 1 1 calc R U . . .
C22 C 0.2108(3) 0.0148(6) 0.1083(3) 0.097(3) Uani 1 1 d . . . . .
H22 H 0.239682 0.034311 0.119299 0.117 Uiso 0.4 1 calc R U P C 2
C23 C 0.1919(4) 0.0270(6) 0.0657(4) 0.113(3) Uani 1 1 d . . . . .
H23 H 0.206787 0.056251 0.046636 0.135 Uiso 1 1 calc R U . . .
C24 C 0.1490(4) -0.0053(6) 0.0501(3) 0.105(3) Uani 1 1 d . . . . .
H24 H 0.134333 0.002130 0.020730 0.126 Uiso 1 1 calc R U . . .
C25A C 0.2581(5) 0.0458(7) 0.1239(5) 0.084(4) Uiso 0.6 1 d . . P B 1
H25A H 0.264425 0.042182 0.156755 0.101 Uiso 0.6 1 calc R U P B 1
H25B H 0.282243 0.020012 0.110529 0.101 Uiso 0.6 1 calc R U P B 1
C26A C 0.2348(5) 0.1647(7) 0.1337(5) 0.080(4) Uiso 0.6 1 d . . P B 1
C27A C 0.2094(4) 0.1458(7) 0.1679(5) 0.074(3) Uiso 0.6 1 d . . P B 1
H27A H 0.209132 0.099488 0.177352 0.089 Uiso 0.6 1 calc R U P B 1
C28A C 0.1852(4) 0.1928(6) 0.1873(5) 0.072(3) Uiso 0.6 1 d . . P B 1
H28A H 0.168070 0.178885 0.210638 0.086 Uiso 0.6 1 calc R U P B 1
C29A C 0.1842(5) 0.2598(7) 0.1751(5) 0.078(3) Uiso 0.6 1 d . . P B 1
C30A C 0.2082(5) 0.2785(8) 0.1372(5) 0.087(4) Uiso 0.6 1 d . . P B 1
H30A H 0.206190 0.323583 0.125394 0.105 Uiso 0.6 1 calc R U P B 1
C31A C 0.2326(5) 0.2313(7) 0.1199(5) 0.086(4) Uiso 0.6 1 d . . P B 1
H31A H 0.249670 0.244214 0.096263 0.103 Uiso 0.6 1 calc R U P B 1
C32A C 0.1315(5) 0.2926(7) 0.2265(5) 0.077(3) Uiso 0.6 1 d . . P B 1
H32A H 0.120290 0.333579 0.241284 0.092 Uiso 0.6 1 calc R U P B 1
H32B H 0.149100 0.263898 0.249526 0.092 Uiso 0.6 1 calc R U P B 1
C33 C 0.0909(4) 0.2524(5) 0.2034(3) 0.092(3) Uani 1 1 d . . . . .
H33 H 0.118852 0.274251 0.214812 0.110 Uiso 0.4 1 calc R U P B 2
C34 C 0.0711(3) 0.2023(4) 0.2272(3) 0.083(2) Uani 1 1 d . . . . .
H34 H 0.085741 0.191298 0.256130 0.100 Uiso 1 1 calc R U . . .
C35 C 0.0115(3) 0.1862(4) 0.1728(3) 0.079(2) Uani 1 1 d . . . . .
C36 C 0.0280(3) 0.2360(5) 0.1465(3) 0.089(2) Uani 1 1 d . . . . .
H36 H 0.012301 0.247356 0.118063 0.106 Uiso 1 1 calc R U . . .
C37 C 0.0683(4) 0.2690(5) 0.1628(3) 0.094(3) Uani 1 1 d . . . . .
H37 H 0.080385 0.303678 0.145465 0.113 Uiso 1 1 calc R U . . .
C38 C -0.0591(3) 0.1666(5) 0.1182(3) 0.087(2) Uani 1 1 d . . . . .
H38A H -0.089156 0.182815 0.125148 0.105 Uiso 1 1 calc R U . . .
H38B H -0.063183 0.125273 0.099784 0.105 Uiso 1 1 calc R U . . .
H38C H -0.044398 0.202235 0.101892 0.105 Uiso 1 1 calc R U . . .
C39 C -0.0791(3) 0.0703(4) 0.1816(3) 0.076(2) Uani 1 1 d . . . . .
H39 H -0.099760 0.075021 0.154994 0.091 Uiso 1 1 calc R U . . .
C40 C -0.0887(2) 0.0213(4) 0.2177(2) 0.0621(17) Uani 1 1 d . . . . .
C41 C -0.1267(3) -0.0189(4) 0.2156(2) 0.0655(18) Uani 1 1 d . . . . .
H41 H -0.149147 -0.017767 0.190172 0.079 Uiso 1 1 calc R U . . .
C42 C -0.1321(3) -0.0607(4) 0.2503(3) 0.071(2) Uani 1 1 d . . . . .
C43 C -0.0636(2) -0.0210(3) 0.2878(2) 0.0574(16) Uani 1 1 d . . . . .
C44 C -0.0298(2) -0.0222(3) 0.3288(2) 0.0589(17) Uani 1 1 d . . . . .
C45 C 0.0086(3) -0.0648(4) 0.3308(3) 0.0682(19) Uani 1 1 d . . . . .
H45 H 0.012929 -0.093385 0.306137 0.082 Uiso 1 1 calc R U . . .
C46 C 0.0407(3) -0.0657(5) 0.3689(3) 0.085(2) Uani 1 1 d . . . . .
H46 H 0.067142 -0.094177 0.370387 0.102 Uiso 1 1 calc R U . . .
C47 C 0.0331(3) -0.0241(5) 0.4045(3) 0.084(2) Uani 1 1 d . . . . .
H47 H 0.054432 -0.023832 0.430751 0.100 Uiso 1 1 calc R U . . .
C48 C -0.0056(4) 0.0170(5) 0.4017(3) 0.091(3) Uani 1 1 d . . . . .
H48 H -0.010820 0.044615 0.426562 0.109 Uiso 1 1 calc R U . . .
C49 C -0.0370(3) 0.0191(4) 0.3637(2) 0.0700(19) Uani 1 1 d . . . . .
H49 H -0.063015 0.048521 0.361952 0.084 Uiso 1 1 calc R U . . .
C50 C -0.1730(3) -0.1063(5) 0.2515(3) 0.078(2) Uani 1 1 d . . . . .
H50 H -0.197240 -0.108323 0.227614 0.093 Uiso 1 1 calc R U . . .
C51 C -0.2490(5) -0.1826(11) 0.2602(4) 0.192(9) Uani 1 1 d . . . . .
H51A H -0.275008 -0.164822 0.274501 0.230 Uiso 1 1 calc R U . . .
H51B H -0.255956 -0.229327 0.249589 0.230 Uiso 1 1 calc R U . . .
H51C H -0.243907 -0.153418 0.234800 0.230 Uiso 1 1 calc R U . . .
C52A C -0.2083(7) -0.2051(11) 0.3344(7) 0.098(6) Uiso 0.6 1 d . . P D 1
C53A C -0.2449(10) -0.2460(15) 0.3448(10) 0.154(10) Uiso 0.6 1 d . . P D 1
H53A H -0.273462 -0.246482 0.326254 0.185 Uiso 0.6 1 calc R U P D 1
C54A C -0.2382(8) -0.2839(12) 0.3811(8) 0.123(7) Uiso 0.6 1 d . . P D 1
H54A H -0.262350 -0.313310 0.387784 0.147 Uiso 0.6 1 calc R U P D 1
C55A C -0.1967(8) -0.2831(11) 0.4108(8) 0.110(6) Uiso 0.6 1 d . . P D 1
H55A H -0.191959 -0.308063 0.437938 0.132 Uiso 0.6 1 calc R U P D 1
C56A C -0.1625(7) -0.2387(10) 0.3939(8) 0.093(6) Uiso 0.6 1 d . . P D 1
H56A H -0.132841 -0.234910 0.410292 0.112 Uiso 0.6 1 calc R U P D 1
N16A N -0.1714(6) -0.2042(7) 0.3570(5) 0.078(4) Uiso 0.6 1 d . . P D 1
C52B C -0.1977(6) -0.2294(9) 0.3350(6) 0.045(4) Uiso 0.4 1 d . . P A 2
C53B C -0.2310(7) -0.2721(10) 0.3466(7) 0.060(5) Uiso 0.4 1 d . . P A 2
H53B H -0.259260 -0.277961 0.328048 0.073 Uiso 0.4 1 calc R U P A 2
C54B C -0.2213(8) -0.3086(11) 0.3888(7) 0.068(5) Uiso 0.4 1 d . . P A 2
H54B H -0.243361 -0.339784 0.397888 0.081 Uiso 0.4 1 calc R U P A 2
C55B C -0.1775(8) -0.2978(11) 0.4177(7) 0.069(5) Uiso 0.4 1 d . . P A 2
C56B C -0.1488(9) -0.2515(11) 0.4036(8) 0.065(6) Uiso 0.4 1 d . . P A 2
H56B H -0.121485 -0.240897 0.422569 0.078 Uiso 0.4 1 calc R U P A 2
N16B N -0.1567(5) -0.2180(8) 0.3630(5) 0.046(4) Uiso 0.4 1 d . . P A 2
O1B O -0.1840(8) -0.3966(12) 0.4635(8) 0.139(7) Uiso 0.4 1 d . . P A 2
O2B O -0.0744(8) -0.5891(12) 0.3925(8) 0.147(7) Uiso 0.4 1 d . . P A 2
C25B C -0.1727(9) -0.3219(13) 0.4615(9) 0.100(7) Uiso 0.4 1 d . . P A 2
H25C H -0.193346 -0.295688 0.478993 0.120 Uiso 0.4 1 calc R U P A 2
H25D H -0.140637 -0.314320 0.475122 0.120 Uiso 0.4 1 calc R U P A 2
C26B C -0.1543(6) -0.4379(9) 0.4460(7) 0.106(7) Uiso 0.4 1 d G . P A 2
C27B C -0.1714(5) -0.5035(11) 0.4372(8) 0.149(12) Uiso 0.4 1 d G . P A 2
H27B H -0.201282 -0.515161 0.444117 0.179 Uiso 0.4 1 calc R U P A 2
C28B C -0.1447(7) -0.5521(8) 0.4185(8) 0.182(16) Uiso 0.4 1 d G . P A 2
H28B H -0.156360 -0.596899 0.412518 0.218 Uiso 0.4 1 calc R U P A 2
C29B C -0.1009(7) -0.5351(8) 0.4084(7) 0.110(8) Uiso 0.4 1 d G . P A 2
C30B C -0.0838(5) -0.4695(9) 0.4171(6) 0.104(7) Uiso 0.4 1 d G . P A 2
H30B H -0.053859 -0.457840 0.410263 0.124 Uiso 0.4 1 calc R U P A 2
C31B C -0.1105(6) -0.4209(7) 0.4359(7) 0.118(8) Uiso 0.4 1 d G . P A 2
H31B H -0.098781 -0.376101 0.441862 0.141 Uiso 0.4 1 calc R U P A 2
C32B C -0.0368(11) -0.5676(16) 0.3681(11) 0.125(9) Uiso 0.4 1 d . . P A 2
H32C H -0.020432 -0.608670 0.358877 0.150 Uiso 0.4 1 calc R U P A 2
H32D H -0.014621 -0.540316 0.388197 0.150 Uiso 0.4 1 calc R U P A 2
S1 S 0.05522(10) 0.15470(17) 0.01670(10) 0.1130(9) Uani 1 1 d D . . . .
O3 O 0.0575(3) 0.1959(4) -0.0241(3) 0.142(3) Uiso 1 1 d D . . . .
O4 O 0.0613(3) 0.0840(4) 0.0098(3) 0.119(2) Uiso 1 1 d D . . . .
O5 O 0.0173(3) 0.1743(4) 0.0417(3) 0.129(2) Uiso 1 1 d D . . . .
C57 C 0.1032(4) 0.1811(6) 0.0520(4) 0.124(4) Uiso 1 1 d D . . . .
F1 F 0.1092(3) 0.1476(4) 0.0902(3) 0.139(2) Uiso 1 1 d D . . . .
F2 F 0.1035(3) 0.2495(4) 0.0620(3) 0.149(2) Uiso 1 1 d D . . . .
F3 F 0.1444(3) 0.1695(4) 0.0350(3) 0.146(2) Uiso 1 1 d D . . . .
S2 S 0.25975(15) 0.0543(3) 0.26215(16) 0.1722(17) Uani 1 1 d D . . . .
O6 O 0.2733(5) 0.1242(6) 0.2752(5) 0.205(5) Uiso 1 1 d D . . . .
O7 O 0.2910(6) 0.0289(10) 0.2337(6) 0.295(9) Uiso 1 1 d D . . . .
O8 O 0.2146(5) 0.0276(8) 0.2530(5) 0.240(6) Uiso 1 1 d D . . . .
C58 C 0.2765(7) 0.0183(10) 0.3153(6) 0.236(10) Uiso 1 1 d D . . . .
F4 F 0.2790(5) -0.0481(7) 0.3188(5) 0.244(5) Uiso 1 1 d D . . . .
F5 F 0.2497(4) 0.0363(6) 0.3471(4) 0.212(4) Uiso 1 1 d D . . . .
F6 F 0.3198(4) 0.0423(7) 0.3336(5) 0.237(5) Uiso 1 1 d D . . . .
S3 S 0.17210(11) -0.0884(2) -0.06561(11) 0.1295(11) Uani 1 1 d . . . . .
O9 O 0.2152(4) -0.0553(5) -0.0487(4) 0.162(3) Uiso 1 1 d . . . . .
O10 O 0.1718(3) -0.1167(5) -0.1099(3) 0.146(3) Uiso 1 1 d . . . . .
O11 O 0.1325(3) -0.0518(4) -0.0590(3) 0.114(2) Uiso 1 1 d . . . . .
C59 C 0.1682(5) -0.1569(7) -0.0344(5) 0.125(4) Uiso 1 1 d . . . . .
F7 F 0.1677(3) -0.1494(5) 0.0099(4) 0.176(3) Uiso 1 1 d . . . . .
F8 F 0.2083(4) -0.2032(6) -0.0330(4) 0.207(4) Uiso 1 1 d . . . . .
F9 F 0.1356(4) -0.2025(5) -0.0426(4) 0.193(4) Uiso 1 1 d . . . . .
S4 S 0.0810(8) -0.6359(12) 0.3489(9) 1.17(6) Uiso 1 1 d D . . . .
O12 O 0.0701(7) -0.6910(11) 0.3155(8) 0.326(10) Uiso 1 1 d D . . . .
O13 O 0.0690(10) -0.5714(12) 0.3301(10) 0.411(15) Uiso 1 1 d D . . . .
O14 O 0.0692(12) -0.6424(18) 0.3944(9) 0.52(2) Uiso 1 1 d D . . . .
C60 C 0.1409(9) -0.6412(16) 0.3558(10) 0.58(5) Uiso 1 1 d D . . . .
F10 F 0.1673(8) -0.6134(12) 0.3282(8) 0.380(11) Uiso 1 1 d D . . . .
F11 F 0.1548(11) -0.7077(15) 0.3591(13) 0.54(2) Uiso 1 1 d D . . . .
F12 F 0.1608(17) -0.614(3) 0.3966(13) 1.23(10) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1A 2.335(15) . ?
Zn1 N1A 2.335(15) 2 ?
Zn1 N3 2.140(10) 2 ?
Zn1 N3 2.140(10) . ?
Zn1 N4 2.242(6) 2 ?
Zn1 N4 2.242(6) . ?
Zn1 N1B 2.004(14) 2 ?
Zn1 N1B 2.004(14) . ?
Zn2 N5 2.216(7) . ?
Zn2 N6 2.129(7) . ?
Zn2 N8 2.158(6) . ?
Zn2 N13 2.224(6) 2 ?
Zn2 N14 2.148(7) 2 ?
Zn2 N16A 2.167(14) 2 ?
Zn2 N16B 2.137(14) 2 ?
Zn3 N9 2.140(6) 2 ?
Zn3 N9 2.140(6) . ?
Zn3 N11 2.128(6) . ?
Zn3 N11 2.128(6) 2 ?
Zn3 N12 2.220(6) 2 ?
Zn3 N12 2.220(6) . ?
N1A C1A 1.36(2) . ?
N1A C5A 1.38(3) . ?
N2 N3 1.256(11) . ?
N2 C5A 1.13(2) . ?
N2 C5B 1.55(2) . ?
N2 C6 1.471(18) . ?
N3 C7 1.319(12) . ?
N4 C8 1.347(12) . ?
N4 C11 1.302(10) . ?
N5 C10 1.339(10) . ?
N5 C11 1.360(10) . ?
N6 N7 1.327(8) . ?
N6 C18 1.306(10) . ?
N7 C19 1.467(11) . ?
N7 C20 1.412(10) . ?
N8 C20 1.340(10) . ?
N8 C21 1.305(11) . ?
N9 C34 1.319(11) . ?
N9 C35 1.332(11) . ?
N10 N11 1.325(8) . ?
N10 C35 1.421(11) . ?
N10 C38 1.444(10) . ?
N11 C39 1.271(10) . ?
N12 C40 1.378(9) . ?
N12 C43 1.315(9) . ?
N13 C42 1.378(10) . ?
N13 C43 1.348(9) . ?
N14 N15 1.315(10) . ?
N14 C50 1.261(11) . ?
N15 C51 1.485(16) . ?
N15 C52A 1.33(2) . ?
N15 C52B 1.56(2) . ?
O1A C25A 1.468(17) . ?
O1A C26A 1.401(17) . ?
O2A C29A 1.393(16) . ?
O2A C32A 1.447(16) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.35(3) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.52(3) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.27(3) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.52(3) . ?
N1B C1B 1.36(2) . ?
N1B C5B 1.49(3) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.33(3) . ?
C2B C3B 1.48(3) . ?
C2B C32B 1.47(4) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.35(3) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.32(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.455(13) . ?
C8 C9 1.397(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.397(11) . ?
C10 C18 1.436(11) . ?
C11 C12 1.479(12) . ?
C12 C13 1.438(13) . ?
C12 C17 1.403(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.352(16) . ?
C15 H15 0.9500 . ?
C15 C16 1.344(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(13) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C24 1.390(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.350(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.361(14) . ?
C22 C25A 1.533(17) . ?
C23 H23 0.9500 . ?
C23 C24 1.434(14) . ?
C24 H24 0.9500 . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A C27A 1.388(19) . ?
C26A C31A 1.367(19) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.335(18) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.361(18) . ?
C29A C30A 1.45(2) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.31(2) . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A C33 1.522(16) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(12) . ?
C33 C37 1.362(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(12) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(13) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C40 1.499(11) . ?
C40 C41 1.357(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.351(11) . ?
C42 C50 1.496(11) . ?
C43 C44 1.491(10) . ?
C44 C45 1.393(10) . ?
C44 C49 1.361(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.398(12) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(13) . ?
C47 H47 0.9500 . ?
C47 C48 1.384(13) . ?
C48 H48 0.9500 . ?
C48 C49 1.384(12) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52A C53A 1.40(3) . ?
C52A N16A 1.21(2) . ?
C53A H53A 0.9500 . ?
C53A C54A 1.32(3) . ?
C54A H54A 0.9500 . ?
C54A C55A 1.42(3) . ?
C55A H55A 0.9500 . ?
C55A C56A 1.46(3) . ?
C56A H56A 0.9500 . ?
C56A N16A 1.30(3) . ?
C52B C53B 1.36(2) . ?
C52B N16B 1.40(2) . ?
C53B H53B 0.9500 . ?
C53B C54B 1.46(3) . ?
C54B H54B 0.9500 . ?
C54B C55B 1.48(3) . ?
C55B C56B 1.34(3) . ?
C55B C25B 1.39(3) . ?
C56B H56B 0.9500 . ?
C56B N16B 1.39(3) . ?
O1B C25B 1.50(3) . ?
O1B C26B 1.34(3) . ?
O2B C29B 1.43(3) . ?
O2B C32B 1.45(4) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B C27B 1.3900 . ?
C26B C31B 1.3900 . ?
C27B H27B 0.9500 . ?
C27B C28B 1.3900 . ?
C28B H28B 0.9500 . ?
C28B C29B 1.3900 . ?
C29B C30B 1.3900 . ?
C30B H30B 0.9500 . ?
C30B C31B 1.3900 . ?
C31B H31B 0.9500 . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
S1 O3 1.477(9) . ?
S1 O4 1.412(8) . ?
S1 O5 1.461(8) . ?
S1 C57 1.738(12) . ?
C57 F1 1.320(12) . ?
C57 F2 1.370(13) . ?
C57 F3 1.384(12) . ?
S2 O6 1.463(11) . ?
S2 O7 1.413(14) . ?
S2 O8 1.416(13) . ?
S2 C58 1.767(17) . ?
C58 F4 1.303(17) . ?
C58 F5 1.351(17) . ?
C58 F6 1.402(17) . ?
S3 O9 1.455(11) . ?
S3 O10 1.444(10) . ?
S3 O11 1.396(8) . ?
S3 C59 1.647(14) . ?
C59 F7 1.348(15) . ?
C59 F8 1.477(16) . ?
C59 F9 1.308(14) . ?
S4 O12 1.482(18) . ?
S4 O13 1.411(18) . ?
S4 O14 1.459(18) . ?
S4 C60 1.74(2) . ?
C60 F10 1.32(2) . ?
C60 F11 1.36(2) . ?
C60 F12 1.40(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A Zn1 N1A 101.4(6) . 2 ?
N3 Zn1 N1A 106.6(5) . 2 ?
N3 Zn1 N1A 106.6(5) 2 . ?
N3 Zn1 N1A 65.4(5) 2 2 ?
N3 Zn1 N1A 65.4(5) . . ?
N3 Zn1 N3 168.0(4) 2 . ?
N3 Zn1 N4 112.3(3) . 2 ?
N3 Zn1 N4 76.1(3) . . ?
N3 Zn1 N4 76.1(3) 2 2 ?
N3 Zn1 N4 112.3(3) 2 . ?
N4 Zn1 N1A 141.1(5) 2 2 ?
N4 Zn1 N1A 141.1(5) . . ?
N4 Zn1 N1A 93.8(4) . 2 ?
N4 Zn1 N1A 93.8(4) 2 . ?
N4 Zn1 N4 96.4(3) 2 . ?
N1B Zn1 N3 81.9(5) . . ?
N1B Zn1 N3 89.1(5) 2 . ?
N1B Zn1 N4 94.4(4) 2 . ?
N1B Zn1 N4 157.8(5) . . ?
N5 Zn2 N13 95.4(2) . 2 ?
N6 Zn2 N5 74.3(3) . . ?
N6 Zn2 N8 74.2(3) . . ?
N6 Zn2 N13 114.5(2) . 2 ?
N6 Zn2 N14 168.1(3) . 2 ?
N6 Zn2 N16A 101.8(4) . 2 ?
N6 Zn2 N16B 92.9(5) . 2 ?
N8 Zn2 N5 148.4(3) . . ?
N8 Zn2 N13 95.3(2) . 2 ?
N8 Zn2 N16A 87.7(4) . 2 ?
N14 Zn2 N5 114.3(3) 2 . ?
N14 Zn2 N8 97.2(3) 2 . ?
N14 Zn2 N13 73.9(2) 2 2 ?
N14 Zn2 N16A 69.1(5) 2 2 ?
N16A Zn2 N5 101.1(4) 2 . ?
N16A Zn2 N13 143.0(5) 2 2 ?
N16B Zn2 N5 88.4(5) 2 . ?
N16B Zn2 N8 95.6(4) 2 . ?
N9 Zn3 N9 94.9(3) . 2 ?
N9 Zn3 N12 92.1(2) 2 . ?
N9 Zn3 N12 149.9(2) . . ?
N9 Zn3 N12 92.1(2) . 2 ?
N9 Zn3 N12 149.9(2) 2 2 ?
N11 Zn3 N9 74.0(3) . . ?
N11 Zn3 N9 98.4(2) . 2 ?
N11 Zn3 N9 98.4(2) 2 . ?
N11 Zn3 N9 74.0(3) 2 2 ?
N11 Zn3 N11 169.1(3) . 2 ?
N11 Zn3 N12 76.0(2) . . ?
N11 Zn3 N12 111.7(2) 2 . ?
N11 Zn3 N12 111.7(2) . 2 ?
N11 Zn3 N12 76.0(2) 2 2 ?
N12 Zn3 N12 96.4(3) . 2 ?
C1A N1A Zn1 116.6(14) . . ?
C1A N1A C5A 127.6(18) . . ?
C5A N1A Zn1 115.9(12) . . ?
N3 N2 C5B 111.3(13) . . ?
N3 N2 C6 123.3(10) . . ?
C5A N2 N3 129.8(17) . . ?
C5A N2 C6 105.7(15) . . ?
C6 N2 C5B 125.3(12) . . ?
N2 N3 Zn1 118.5(8) . . ?
N2 N3 C7 124.7(11) . . ?
C7 N3 Zn1 116.7(7) . . ?
C8 N4 Zn1 111.3(6) . . ?
C11 N4 Zn1 130.1(6) . . ?
C11 N4 C8 118.2(7) . . ?
C10 N5 Zn2 113.7(5) . . ?
C10 N5 C11 115.9(7) . . ?
C11 N5 Zn2 130.3(6) . . ?
N7 N6 Zn2 117.6(5) . . ?
C18 N6 Zn2 118.5(5) . . ?
C18 N6 N7 123.6(7) . . ?
N6 N7 C19 119.6(7) . . ?
N6 N7 C20 115.6(7) . . ?
C20 N7 C19 124.8(6) . . ?
C20 N8 Zn2 115.5(5) . . ?
C21 N8 Zn2 125.2(6) . . ?
C21 N8 C20 118.9(7) . . ?
C34 N9 Zn3 125.0(6) . . ?
C34 N9 C35 118.2(7) . . ?
C35 N9 Zn3 116.5(6) . . ?
N11 N10 C35 114.9(7) . . ?
N11 N10 C38 122.1(7) . . ?
C35 N10 C38 122.9(7) . . ?
N10 N11 Zn3 118.0(5) . . ?
C39 N11 Zn3 118.7(5) . . ?
C39 N11 N10 123.1(6) . . ?
C40 N12 Zn3 112.3(5) . . ?
C43 N12 Zn3 129.3(5) . . ?
C43 N12 C40 118.0(6) . . ?
C42 N13 Zn2 114.0(5) . 2 ?
C43 N13 Zn2 129.5(5) . 2 ?
C43 N13 C42 116.5(6) . . ?
N15 N14 Zn2 116.0(6) . 2 ?
C50 N14 Zn2 121.5(5) . 2 ?
C50 N14 N15 122.5(8) . . ?
N14 N15 C51 118.6(9) . . ?
N14 N15 C52A 116.3(11) . . ?
N14 N15 C52B 114.5(9) . . ?
C51 N15 C52B 126.9(10) . . ?
C52A N15 C51 121.2(12) . . ?
C26A O1A C25A 117.2(11) . . ?
C29A O2A C32A 115.2(10) . . ?
N1A C1A H1A 118.5 . . ?
C2A C1A N1A 123(2) . . ?
C2A C1A H1A 118.5 . . ?
C1A C2A H2A 124.1 . . ?
C1A C2A C3A 112(2) . . ?
C3A C2A H2A 124.1 . . ?
C2A C3A H3A 117.0 . . ?
C4A C3A C2A 126(2) . . ?
C4A C3A H3A 117.0 . . ?
C3A C4A H4A 119.7 . . ?
C3A C4A C5A 121(3) . . ?
C5A C4A H4A 119.7 . . ?
N1A C5A C4A 111(2) . . ?
N2 C5A N1A 108.4(19) . . ?
N2 C5A C4A 139(2) . . ?
C1B N1B Zn1 133.4(14) . . ?
C1B N1B C5B 116.9(14) . . ?
C5B N1B Zn1 109.6(10) . . ?
N1B C1B H1B 117.0 . . ?
C2B C1B N1B 125.9(19) . . ?
C2B C1B H1B 117.0 . . ?
C1B C2B C3B 115.9(18) . . ?
C1B C2B C32B 120(2) . . ?
C32B C2B C3B 124.2(19) . . ?
C2B C3B H3B 120.5 . . ?
C4B C3B C2B 119.0(18) . . ?
C4B C3B H3B 120.5 . . ?
C3B C4B H4B 118.1 . . ?
C5B C4B C3B 124(2) . . ?
C5B C4B H4B 118.1 . . ?
N1B C5B N2 118.4(14) . . ?
C4B C5B N2 124(2) . . ?
C4B C5B N1B 117.6(18) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 H7 121.5 . . ?
N3 C7 C8 117.0(10) . . ?
C8 C7 H7 121.5 . . ?
N4 C8 C7 118.7(8) . . ?
N4 C8 C9 120.4(8) . . ?
C9 C8 C7 120.9(9) . . ?
C8 C9 H9 121.4 . . ?
C8 C9 C10 117.2(8) . . ?
C10 C9 H9 121.4 . . ?
N5 C10 C9 121.8(7) . . ?
N5 C10 C18 117.2(7) . . ?
C9 C10 C18 120.9(8) . . ?
N4 C11 N5 126.2(8) . . ?
N4 C11 C12 118.5(7) . . ?
N5 C11 C12 115.3(8) . . ?
C13 C12 C11 120.2(8) . . ?
C17 C12 C11 121.4(8) . . ?
C17 C12 C13 118.5(9) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 C12 118.1(9) . . ?
C14 C13 H13 120.9 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.5(10) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 118.4 . . ?
C16 C15 C14 123.2(11) . . ?
C16 C15 H15 118.4 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.1(9) . . ?
C17 C16 H16 120.4 . . ?
C12 C17 H17 119.7 . . ?
C16 C17 C12 120.5(9) . . ?
C16 C17 H17 119.7 . . ?
N6 C18 C10 116.2(8) . . ?
N6 C18 H18 121.9 . . ?
C10 C18 H18 121.9 . . ?
N7 C19 H19A 109.5 . . ?
N7 C19 H19B 109.5 . . ?
N7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N8 C20 N7 116.7(7) . . ?
N8 C20 C24 121.9(8) . . ?
C24 C20 N7 121.4(8) . . ?
N8 C21 H21 117.8 . . ?
N8 C21 C22 124.4(9) . . ?
C22 C21 H21 117.8 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.2(9) . . ?
C21 C22 C25A 122.6(10) . . ?
C23 C22 H22 120.4 . . ?
C23 C22 C25A 118.2(10) . . ?
C22 C23 H23 120.8 . . ?
C22 C23 C24 118.4(9) . . ?
C24 C23 H23 120.8 . . ?
C20 C24 C23 117.1(9) . . ?
C20 C24 H24 121.4 . . ?
C23 C24 H24 121.4 . . ?
O1A C25A C22 110.5(11) . . ?
O1A C25A H25A 109.5 . . ?
O1A C25A H25B 109.5 . . ?
C22 C25A H25A 109.5 . . ?
C22 C25A H25B 109.5 . . ?
H25A C25A H25B 108.1 . . ?
C27A C26A O1A 123.2(12) . . ?
C31A C26A O1A 118.6(13) . . ?
C31A C26A C27A 118.0(13) . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A C26A 119.9(13) . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A H28A 118.7 . . ?
C27A C28A C29A 122.6(13) . . ?
C29A C28A H28A 118.7 . . ?
O2A C29A C30A 115.2(12) . . ?
C28A C29A O2A 127.4(12) . . ?
C28A C29A C30A 117.3(13) . . ?
C29A C30A H30A 121.0 . . ?
C31A C30A C29A 118.1(14) . . ?
C31A C30A H30A 121.0 . . ?
C26A C31A H31A 118.1 . . ?
C30A C31A C26A 123.9(15) . . ?
C30A C31A H31A 118.1 . . ?
O2A C32A H32A 110.0 . . ?
O2A C32A H32B 110.0 . . ?
O2A C32A C33 108.3(10) . . ?
H32A C32A H32B 108.4 . . ?
C33 C32A H32A 110.0 . . ?
C33 C32A H32B 110.0 . . ?
C34 C33 C32A 118.7(10) . . ?
C34 C33 H33 121.7 . . ?
C37 C33 C32A 124.1(9) . . ?
C37 C33 H33 121.7 . . ?
C37 C33 C34 116.5(9) . . ?
N9 C34 C33 124.3(9) . . ?
N9 C34 H34 117.9 . . ?
C33 C34 H34 117.9 . . ?
N9 C35 N10 116.3(7) . . ?
N9 C35 C36 122.2(8) . . ?
C36 C35 N10 121.5(9) . . ?
C35 C36 H36 121.2 . . ?
C35 C36 C37 117.7(9) . . ?
C37 C36 H36 121.2 . . ?
C33 C37 C36 121.1(8) . . ?
C33 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
N10 C38 H38A 109.5 . . ?
N10 C38 H38B 109.5 . . ?
N10 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N11 C39 H39 121.4 . . ?
N11 C39 C40 117.2(7) . . ?
C40 C39 H39 121.4 . . ?
N12 C40 C39 115.6(7) . . ?
C41 C40 N12 120.5(7) . . ?
C41 C40 C39 123.9(7) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 C40 118.9(7) . . ?
C42 C41 H41 120.6 . . ?
N13 C42 C50 115.6(7) . . ?
C41 C42 N13 121.6(7) . . ?
C41 C42 C50 122.9(8) . . ?
N12 C43 N13 124.4(6) . . ?
N12 C43 C44 119.3(6) . . ?
N13 C43 C44 116.3(6) . . ?
C45 C44 C43 119.9(6) . . ?
C49 C44 C43 118.9(6) . . ?
C49 C44 C45 121.2(7) . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.3(8) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 120.8 . . ?
C47 C46 C45 118.5(8) . . ?
C47 C46 H46 120.8 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.9(8) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.1 . . ?
C49 C48 C47 121.8(8) . . ?
C49 C48 H48 119.1 . . ?
C44 C49 C48 118.4(8) . . ?
C44 C49 H49 120.8 . . ?
C48 C49 H49 120.8 . . ?
N14 C50 C42 115.1(8) . . ?
N14 C50 H50 122.5 . . ?
C42 C50 H50 122.5 . . ?
N15 C51 H51A 109.5 . . ?
N15 C51 H51B 109.5 . . ?
N15 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N15 C52A C53A 120(2) . . ?
N16A C52A N15 113.9(17) . . ?
N16A C52A C53A 123(2) . . ?
C52A C53A H53A 121.2 . . ?
C54A C53A C52A 118(3) . . ?
C54A C53A H53A 121.2 . . ?
C53A C54A H54A 118.3 . . ?
C53A C54A C55A 123(2) . . ?
C55A C54A H54A 118.3 . . ?
C54A C55A H55A 124.5 . . ?
C54A C55A C56A 111(2) . . ?
C56A C55A H55A 124.5 . . ?
C55A C56A H56A 119.0 . . ?
N16A C56A C55A 122(2) . . ?
N16A C56A H56A 119.0 . . ?
C52A N16A Zn2 119.7(14) . 2 ?
C52A N16A C56A 123.4(18) . . ?
C56A N16A Zn2 116.6(14) . 2 ?
C53B C52B N15 120.2(15) . . ?
C53B C52B N16B 122.2(16) . . ?
N16B C52B N15 117.1(13) . . ?
C52B C53B H53B 121.6 . . ?
C52B C53B C54B 116.9(18) . . ?
C54B C53B H53B 121.6 . . ?
C53B C54B H54B 119.6 . . ?
C53B C54B C55B 120.7(18) . . ?
C55B C54B H54B 119.6 . . ?
C56B C55B C54B 116(2) . . ?
C56B C55B C25B 122(2) . . ?
C25B C55B C54B 120(2) . . ?
C55B C56B H56B 118.1 . . ?
C55B C56B N16B 124(2) . . ?
N16B C56B H56B 118.1 . . ?
C56B N16B C52B 119.9(16) . . ?
C26B O1B C25B 114(2) . . ?
C29B O2B C32B 115(2) . . ?
C55B C25B O1B 112(2) . . ?
C55B C25B H25C 109.3 . . ?
C55B C25B H25D 109.3 . . ?
O1B C25B H25C 109.3 . . ?
O1B C25B H25D 109.3 . . ?
H25C C25B H25D 107.9 . . ?
O1B C26B C27B 113.3(17) . . ?
O1B C26B C31B 126.7(17) . . ?
C27B C26B C31B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C28B C27B C26B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C27B C28B C29B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C28B C29B O2B 116.5(16) . . ?
C28B C29B C30B 120.0 . . ?
C30B C29B O2B 123.3(16) . . ?
C29B C30B H30B 120.0 . . ?
C29B C30B C31B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C26B C31B H31B 120.0 . . ?
C30B C31B C26B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C2B C32B H32C 109.1 . . ?
C2B C32B H32D 109.1 . . ?
O2B C32B C2B 112(2) . . ?
O2B C32B H32C 109.1 . . ?
O2B C32B H32D 109.1 . . ?
H32C C32B H32D 107.8 . . ?
O3 S1 C57 103.7(6) . . ?
O4 S1 O3 113.1(5) . . ?
O4 S1 O5 116.6(5) . . ?
O4 S1 C57 106.0(5) . . ?
O5 S1 O3 113.3(5) . . ?
O5 S1 C57 102.2(5) . . ?
F1 C57 S1 113.8(9) . . ?
F1 C57 F2 107.2(10) . . ?
F1 C57 F3 102.0(9) . . ?
F2 C57 S1 114.1(8) . . ?
F2 C57 F3 105.0(9) . . ?
F3 C57 S1 113.6(9) . . ?
O6 S2 C58 95.1(8) . . ?
O7 S2 O6 108.4(10) . . ?
O7 S2 O8 113.9(11) . . ?
O7 S2 C58 106.3(11) . . ?
O8 S2 O6 127.9(9) . . ?
O8 S2 C58 100.6(9) . . ?
F4 C58 S2 118.4(15) . . ?
F4 C58 F5 103.5(15) . . ?
F4 C58 F6 105.2(15) . . ?
F5 C58 S2 114.6(14) . . ?
F5 C58 F6 101.9(15) . . ?
F6 C58 S2 111.5(13) . . ?
O9 S3 C59 106.0(7) . . ?
O10 S3 O9 114.0(6) . . ?
O10 S3 C59 102.8(7) . . ?
O11 S3 O9 114.9(6) . . ?
O11 S3 O10 114.3(6) . . ?
O11 S3 C59 102.9(6) . . ?
F7 C59 S3 119.2(10) . . ?
F7 C59 F8 97.9(11) . . ?
F8 C59 S3 114.1(10) . . ?
F9 C59 S3 122.9(11) . . ?
F9 C59 F7 99.7(11) . . ?
F9 C59 F8 98.5(11) . . ?
O12 S4 C60 99.9(15) . . ?
O13 S4 O12 111(2) . . ?
O13 S4 O14 112(2) . . ?
O13 S4 C60 107.5(18) . . ?
O14 S4 O12 121(2) . . ?
O14 S4 C60 103.1(17) . . ?
F10 C60 S4 124(2) . . ?
F10 C60 F11 104(2) . . ?
F10 C60 F12 101(2) . . ?
F11 C60 S4 111(2) . . ?
F11 C60 F12 102(2) . . ?
F12 C60 S4 113(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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1A C1A C2A -177.0(15) . . . . ?
Zn1 N1A C5A N2 10(2) . . . . ?
Zn1 N1A C5A C4A 178.9(12) . . . . ?
Zn1 N3 C7 C8 -0.7(10) . . . . ?
Zn1 N4 C8 C7 5.1(9) . . . . ?
Zn1 N4 C8 C9 -177.3(6) . . . . ?
Zn1 N4 C11 N5 176.7(5) . . . . ?
Zn1 N4 C11 C12 -3.8(10) . . . . ?
Zn1 N1B C1B C2B 176.0(14) . . . . ?
Zn1 N1B C5B N2 4.7(17) . . . . ?
Zn1 N1B C5B C4B 180.0(13) . . . . ?
Zn2 N5 C10 C9 179.7(5) . . . . ?
Zn2 N5 C10 C18 -1.7(8) . . . . ?
Zn2 N5 C11 N4 179.7(5) . . . . ?
Zn2 N5 C11 C12 0.2(9) . . . . ?
Zn2 N6 N7 C19 173.4(5) . . . . ?
Zn2 N6 N7 C20 -4.9(8) . . . . ?
Zn2 N6 C18 C10 1.8(8) . . . . ?
Zn2 N8 C20 N7 4.4(9) . . . . ?
Zn2 N8 C20 C24 -173.0(7) . . . . ?
Zn2 N8 C21 C22 169.2(8) . . . . ?
Zn2 N13 C42 C41 178.5(5) 2 . . . ?
Zn2 N13 C42 C50 -0.7(8) 2 . . . ?
Zn2 N13 C43 N12 179.6(5) 2 . . . ?
Zn2 N13 C43 C44 1.2(9) 2 . . . ?
Zn2 N14 N15 C51 170.7(10) 2 . . . ?
Zn2 N14 N15 C52A 12.4(15) 2 . . . ?
Zn2 N14 N15 C52B -10.5(12) 2 . . . ?
Zn2 N14 C50 C42 1.4(10) 2 . . . ?
Zn3 N9 C34 C33 -176.5(7) . . . . ?
Zn3 N9 C35 N10 -2.8(9) . . . . ?
Zn3 N9 C35 C36 176.3(7) . . . . ?
Zn3 N11 C39 C40 -3.1(9) . . . . ?
Zn3 N12 C40 C39 3.4(7) . . . . ?
Zn3 N12 C40 C41 -176.6(5) . . . . ?
Zn3 N12 C43 N13 176.9(5) . . . . ?
Zn3 N12 C43 C44 -4.7(9) . . . . ?
N1A C1A C2A C3A -2(3) . . . . ?
N2 N3 C7 C8 -178.3(8) . . . . ?
N3 N2 C5A N1A -17(3) . . . . ?
N3 N2 C5A C4A 179(2) . . . . ?
N3 N2 C5B N1B -2.4(18) . . . . ?
N3 N2 C5B C4B -177.4(15) . . . . ?
N3 C7 C8 N4 -3.2(12) . . . . ?
N3 C7 C8 C9 179.2(7) . . . . ?
N4 C8 C9 C10 2.7(11) . . . . ?
N4 C11 C12 C13 95.5(9) . . . . ?
N4 C11 C12 C17 -84.1(9) . . . . ?
N5 C10 C18 N6 0.0(10) . . . . ?
N5 C11 C12 C13 -84.9(9) . . . . ?
N5 C11 C12 C17 95.4(9) . . . . ?
N6 N7 C20 N8 0.2(10) . . . . ?
N6 N7 C20 C24 177.7(8) . . . . ?
N7 N6 C18 C10 176.6(6) . . . . ?
N7 C20 C24 C23 -175.3(9) . . . . ?
N8 C20 C24 C23 2.0(15) . . . . ?
N8 C21 C22 C23 3.9(17) . . . . ?
N8 C21 C22 C25A -174.3(10) . . . . ?
N9 C35 C36 C37 -1.0(13) . . . . ?
N10 N11 C39 C40 -178.5(6) . . . . ?
N10 C35 C36 C37 178.1(8) . . . . ?
N11 N10 C35 N9 -0.1(10) . . . . ?
N11 N10 C35 C36 -179.3(7) . . . . ?
N11 C39 C40 N12 -0.4(9) . . . . ?
N11 C39 C40 C41 179.6(7) . . . . ?
N12 C40 C41 C42 0.8(10) . . . . ?
N12 C43 C44 C45 -85.2(8) . . . . ?
N12 C43 C44 C49 94.5(8) . . . . ?
N13 C42 C50 N14 -0.4(10) . . . . ?
N13 C43 C44 C45 93.3(7) . . . . ?
N13 C43 C44 C49 -87.0(8) . . . . ?
N14 N15 C52A C53A 176.2(19) . . . . ?
N14 N15 C52A N16A -24(2) . . . . ?
N14 N15 C52B C53B 177.0(15) . . . . ?
N14 N15 C52B N16B 5.3(19) . . . . ?
N15 N14 C50 C42 178.3(8) . . . . ?
N15 C52A C53A C54A 159(2) . . . . ?
N15 C52A N16A Zn2 25(2) . . . 2 ?
N15 C52A N16A C56A -161.9(17) . . . . ?
N15 C52B C53B C54B -174.1(16) . . . . ?
N15 C52B N16B Zn2 2.4(18) . . . 2 ?
N15 C52B N16B C56B 172.3(15) . . . . ?
O1A C26A C27A C28A -177.5(13) . . . . ?
O1A C26A C31A C30A 175.7(14) . . . . ?
O2A C29A C30A C31A 177.4(13) . . . . ?
O2A C32A C33 C34 150.0(10) . . . . ?
O2A C32A C33 C37 -40.0(15) . . . . ?
C1A N1A C5A N2 -169.7(16) . . . . ?
C1A N1A C5A C4A -1(3) . . . . ?
C1A C2A C3A C4A 0(3) . . . . ?
C2A C3A C4A C5A 2(4) . . . . ?
C3A C4A C5A N1A -1(3) . . . . ?
C3A C4A C5A N2 162(3) . . . . ?
C5A N1A C1A C2A 3(3) . . . . ?
C5A N2 N3 Zn1 16(2) . . . . ?
C5A N2 N3 C7 -166.4(19) . . . . ?
N1B C1B C2B C3B -2(3) . . . . ?
N1B C1B C2B C32B 172(2) . . . . ?
C1B N1B C5B N2 -178.1(13) . . . . ?
C1B N1B C5B C4B -3(2) . . . . ?
C1B C2B C3B C4B 8(3) . . . . ?
C1B C2B C32B O2B 149(2) . . . . ?
C2B C3B C4B C5B -12(3) . . . . ?
C3B C2B C32B O2B -37(3) . . . . ?
C3B C4B C5B N2 -175.7(16) . . . . ?
C3B C4B C5B N1B 9(3) . . . . ?
C5B N2 N3 Zn1 -1.1(12) . . . . ?
C5B N2 N3 C7 176.5(10) . . . . ?
C5B N1B C1B C2B 0(3) . . . . ?
C6 N2 N3 Zn1 -178.1(9) . . . . ?
C6 N2 N3 C7 -0.5(16) . . . . ?
C6 N2 C5A N1A 174.7(14) . . . . ?
C6 N2 C5A C4A 11(4) . . . . ?
C6 N2 C5B N1B 174.5(13) . . . . ?
C6 N2 C5B C4B -1(2) . . . . ?
C7 C8 C9 C10 -179.7(7) . . . . ?
C8 N4 C11 N5 4.4(11) . . . . ?
C8 N4 C11 C12 -176.1(7) . . . . ?
C8 C9 C10 N5 -2.3(11) . . . . ?
C8 C9 C10 C18 179.2(7) . . . . ?
C9 C10 C18 N6 178.6(7) . . . . ?
C10 N5 C11 N4 -3.9(10) . . . . ?
C10 N5 C11 C12 176.6(6) . . . . ?
C11 N4 C8 C7 178.7(7) . . . . ?
C11 N4 C8 C9 -3.6(11) . . . . ?
C11 N5 C10 C9 2.7(10) . . . . ?
C11 N5 C10 C18 -178.7(6) . . . . ?
C11 C12 C13 C14 -178.6(9) . . . . ?
C11 C12 C17 C16 179.3(8) . . . . ?
C12 C13 C14 C15 -2.2(16) . . . . ?
C13 C12 C17 C16 -0.3(12) . . . . ?
C13 C14 C15 C16 2.6(18) . . . . ?
C14 C15 C16 C17 -1.8(16) . . . . ?
C15 C16 C17 C12 0.6(14) . . . . ?
C17 C12 C13 C14 1.0(14) . . . . ?
C18 N6 N7 C19 -1.4(11) . . . . ?
C18 N6 N7 C20 -179.8(7) . . . . ?
C19 N7 C20 N8 -178.0(7) . . . . ?
C19 N7 C20 C24 -0.5(13) . . . . ?
C20 N8 C21 C22 -2.6(14) . . . . ?
C21 N8 C20 N7 177.0(7) . . . . ?
C21 N8 C20 C24 -0.4(13) . . . . ?
C21 C22 C23 C24 -2.0(17) . . . . ?
C21 C22 C25A O1A -135.5(12) . . . . ?
C22 C23 C24 C20 -0.8(17) . . . . ?
C23 C22 C25A O1A 46.3(16) . . . . ?
C25A O1A C26A C27A -0.3(19) . . . . ?
C25A O1A C26A C31A -174.9(13) . . . . ?
C25A C22 C23 C24 176.2(11) . . . . ?
C26A O1A C25A C22 72.5(15) . . . . ?
C26A C27A C28A C29A 0(2) . . . . ?
C27A C26A C31A C30A 1(2) . . . . ?
C27A C28A C29A O2A -179.6(13) . . . . ?
C27A C28A C29A C30A 4(2) . . . . ?
C28A C29A C30A C31A -6(2) . . . . ?
C29A O2A C32A C33 -69.5(13) . . . . ?
C29A C30A C31A C26A 4(2) . . . . ?
C31A C26A C27A C28A -3(2) . . . . ?
C32A O2A C29A C28A -5(2) . . . . ?
C32A O2A C29A C30A 171.6(12) . . . . ?
C32A C33 C34 N9 173.2(9) . . . . ?
C32A C33 C37 C36 -171.2(10) . . . . ?
C34 N9 C35 N10 -176.9(7) . . . . ?
C34 N9 C35 C36 2.3(12) . . . . ?
C34 C33 C37 C36 -1.0(14) . . . . ?
C35 N9 C34 C33 -3.0(13) . . . . ?
C35 N10 N11 Zn3 3.0(8) . . . . ?
C35 N10 N11 C39 178.4(7) . . . . ?
C35 C36 C37 C33 0.3(14) . . . . ?
C37 C33 C34 N9 2.4(14) . . . . ?
C38 N10 N11 Zn3 -173.9(6) . . . . ?
C38 N10 N11 C39 1.5(11) . . . . ?
C38 N10 C35 N9 176.8(7) . . . . ?
C38 N10 C35 C36 -2.3(12) . . . . ?
C39 C40 C41 C42 -179.3(6) . . . . ?
C40 N12 C43 N13 4.4(10) . . . . ?
C40 N12 C43 C44 -177.2(6) . . . . ?
C40 C41 C42 N13 0.0(11) . . . . ?
C40 C41 C42 C50 179.2(7) . . . . ?
C41 C42 C50 N14 -179.6(7) . . . . ?
C42 N13 C43 N12 -3.5(10) . . . . ?
C42 N13 C43 C44 178.0(6) . . . . ?
C43 N12 C40 C39 177.2(6) . . . . ?
C43 N12 C40 C41 -2.8(9) . . . . ?
C43 N13 C42 C41 1.2(10) . . . . ?
C43 N13 C42 C50 -178.0(6) . . . . ?
C43 C44 C45 C46 179.3(6) . . . . ?
C43 C44 C49 C48 179.4(7) . . . . ?
C44 C45 C46 C47 0.8(11) . . . . ?
C45 C44 C49 C48 -0.9(11) . . . . ?
C45 C46 C47 C48 0.0(12) . . . . ?
C46 C47 C48 C49 -1.3(13) . . . . ?
C47 C48 C49 C44 1.8(12) . . . . ?
C49 C44 C45 C46 -0.4(11) . . . . ?
C50 N14 N15 C51 -6.4(16) . . . . ?
C50 N14 N15 C52A -164.7(13) . . . . ?
C50 N14 N15 C52B 172.5(10) . . . . ?
C51 N15 C52A C53A 19(3) . . . . ?
C51 N15 C52A N16A 178.3(17) . . . . ?
C51 N15 C52B C53B -4(2) . . . . ?
C51 N15 C52B N16B -175.9(15) . . . . ?
C52A C53A C54A C55A 3(4) . . . . ?
C53A C52A N16A Zn2 -176.3(18) . . . 2 ?
C53A C52A N16A C56A -3(4) . . . . ?
C53A C54A C55A C56A -4(4) . . . . ?
C54A C55A C56A N16A 2(3) . . . . ?
C55A C56A N16A Zn2 174.8(14) . . . 2 ?
C55A C56A N16A C52A 1(3) . . . . ?
N16A C52A C53A C54A 1(4) . . . . ?
C52B C53B C54B C55B 1(3) . . . . ?
C53B C52B N16B Zn2 -169.0(15) . . . 2 ?
C53B C52B N16B C56B 1(3) . . . . ?
C53B C54B C55B C56B 2(3) . . . . ?
C53B C54B C55B C25B 167(2) . . . . ?
C54B C55B C56B N16B -5(3) . . . . ?
C54B C55B C25B O1B 54(3) . . . . ?
C55B C56B N16B Zn2 171.5(17) . . . 2 ?
C55B C56B N16B C52B 3(3) . . . . ?
C56B C55B C25B O1B -143(2) . . . . ?
N16B C52B C53B C54B -3(3) . . . . ?
O1B C26B C27B C28B 179(2) . . . . ?
O1B C26B C31B C30B -179(2) . . . . ?
O2B C29B C30B C31B -175(2) . . . . ?
C25B C55B C56B N16B -169(2) . . . . ?
C25B O1B C26B C27B -163.7(17) . . . . ?
C25B O1B C26B C31B 16(3) . . . . ?
C26B O1B C25B C55B 67(3) . . . . ?
C26B C27B C28B C29B 0.0 . . . . ?
C27B C26B C31B C30B 0.0 . . . . ?
C27B C28B C29B O2B 175(2) . . . . ?
C27B C28B C29B C30B 0.0 . . . . ?
C28B C29B C30B C31B 0.0 . . . . ?
C29B O2B C32B C2B -59(3) . . . . ?
C29B C30B C31B C26B 0.0 . . . . ?
C31B C26B C27B C28B 0.0 . . . . ?
C32B C2B C3B C4B -166(2) . . . . ?
C32B O2B C29B C28B 160(2) . . . . ?
C32B O2B C29B C30B -25(3) . . . . ?
O3 S1 C57 F1 -176.6(8) . . . . ?
O3 S1 C57 F2 59.9(10) . . . . ?
O3 S1 C57 F3 -60.4(10) . . . . ?
O4 S1 C57 F1 -57.3(10) . . . . ?
O4 S1 C57 F2 179.2(8) . . . . ?
O4 S1 C57 F3 58.9(10) . . . . ?
O5 S1 C57 F1 65.4(10) . . . . ?
O5 S1 C57 F2 -58.2(10) . . . . ?
O5 S1 C57 F3 -178.5(8) . . . . ?
O6 S2 C58 F4 -167.2(16) . . . . ?
O6 S2 C58 F5 70.1(15) . . . . ?
O6 S2 C58 F6 -45.0(15) . . . . ?
O7 S2 C58 F4 -56.3(19) . . . . ?
O7 S2 C58 F5 -179.0(15) . . . . ?
O7 S2 C58 F6 65.9(17) . . . . ?
O8 S2 C58 F4 62.6(18) . . . . ?
O8 S2 C58 F5 -60.0(16) . . . . ?
O8 S2 C58 F6 -175.2(14) . . . . ?
O9 S3 C59 F7 59.9(12) . . . . ?
O9 S3 C59 F8 -55.1(12) . . . . ?
O9 S3 C59 F9 -174.0(12) . . . . ?
O10 S3 C59 F7 179.9(10) . . . . ?
O10 S3 C59 F8 64.9(11) . . . . ?
O10 S3 C59 F9 -54.0(13) . . . . ?
O11 S3 C59 F7 -61.1(12) . . . . ?
O11 S3 C59 F8 -176.0(10) . . . . ?
O11 S3 C59 F9 65.1(13) . . . . ?
O12 S4 C60 F10 81(3) . . . . ?
O12 S4 C60 F11 -44(3) . . . . ?
O12 S4 C60 F12 -157(3) . . . . ?
O13 S4 C60 F10 -34(3) . . . . ?
O13 S4 C60 F11 -159(3) . . . . ?
O13 S4 C60 F12 87(3) . . . . ?
O14 S4 C60 F10 -153(3) . . . . ?
O14 S4 C60 F11 82(3) . . . . ?
O14 S4 C60 F12 -32(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
