#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:38:35 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281316 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/10/7131072.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7131072
loop_
_publ_author_name
'Wei, Jianwei'
'Zhao, Liang'
'Zhang, Yu'
'Zhou, Peng'
'Liu, Guangzhou'
'Duan, Chunying'
_publ_section_title
;
 Light-switched selective catalysis with NADH mimic functionalized
 metal-organic capsules.
;
_journal_issue                   1
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              71
_journal_page_last               74
_journal_paper_doi               10.1039/d2cc04530c
_journal_volume                  59
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_sum            'C135 H111 F21 N32 O29 S11 Zn4'
_chemical_formula_weight         3658.69
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-01-19 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.2588(12)
_cell_length_b                   21.0194(13)
_cell_length_c                   23.1335(14)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.29
_cell_volume                     9364.6(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            59858
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.271
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3724
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.034(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1212
_refine_ls_number_reflns         16456
_refine_ls_number_restraints     544
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0484
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1438
_reflns_Friedel_coverage         0.837
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                13483
_reflns_number_total             16456
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04530c2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments
'Adding full bibliography for 7131072--7131073.cif.'
_cod_database_code               7131072
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.814
_shelx_estimated_absorpt_t_max   0.864
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 -0.29732(3) 0.43754(3) 0.73083(3) 0.04430(17) Uani 1 1 d . . . . .
Zn2 Zn -0.06621(3) 0.81237(3) 0.77390(2) 0.04038(16) Uani 1 1 d . . . . .
S1 S -0.32134(16) 0.68654(16) 1.01535(12) 0.1136(9) Uani 1 1 d . . . . .
S2 S -0.1839(3) 0.14700(17) 0.48813(17) 0.1477(14) Uani 1 1 d . U . . .
O1 O -0.2385(2) 0.50880(18) 0.77743(15) 0.0489(9) Uani 1 1 d . . . . .
O2 O -0.1206(2) 0.72518(19) 0.79916(15) 0.0481(9) Uani 1 1 d . . . . .
O3 O -0.2107(2) 0.3798(2) 0.70351(15) 0.0550(11) Uani 1 1 d . . . . .
O4 O -0.01181(19) 0.23543(17) 0.72483(15) 0.0457(8) Uani 1 1 d . . . . .
N1 N -0.3564(3) 0.3497(2) 0.7329(2) 0.0491(11) Uani 1 1 d . . . . .
N2 N -0.3127(3) 0.4190(2) 0.81785(19) 0.0488(12) Uani 1 1 d . . . . .
N3 N -0.2895(3) 0.4636(2) 0.85543(19) 0.0520(12) Uani 1 1 d . . . . .
H3 H -0.298536 0.462222 0.892708 0.062 Uiso 1 1 calc R U . . .
N4 N -0.0775(3) 0.7482(2) 0.8871(2) 0.0518(12) Uani 1 1 d . . . . .
H4A H -0.073697 0.740517 0.924361 0.062 Uiso 0.5 1 calc R U P . .
N5 N -0.0428(2) 0.7965(2) 0.86038(19) 0.0430(11) Uani 1 1 d . . . . .
N6 N 0.0105(3) 0.8847(2) 0.7971(2) 0.0463(11) Uani 1 1 d . . . . .
N7 N -0.2033(4) 0.6070(3) 0.9588(2) 0.0755(19) Uani 1 1 d . . . . .
N8 N -0.3736(3) 0.5104(2) 0.7104(2) 0.0478(11) Uani 1 1 d . . . . .
N9 N -0.2827(3) 0.4560(2) 0.64349(19) 0.0485(12) Uani 1 1 d . . . . .
N10 N -0.2351(3) 0.4210(3) 0.6153(2) 0.0588(14) Uani 1 1 d . . . . .
H10 H -0.226581 0.424969 0.578088 0.071 Uiso 1 1 calc R U . . .
N11 N 0.0511(3) 0.2042(2) 0.6487(2) 0.0540(13) Uani 1 1 d . . . . .
H11 H 0.058151 0.201135 0.611217 0.065 Uiso 1 1 calc R U . . .
N12 N 0.0966(2) 0.1818(2) 0.68764(18) 0.0460(11) Uani 1 1 d . . . . .
N13 N 0.1641(2) 0.1388(2) 0.7754(2) 0.0448(10) Uani 1 1 d . . . . .
N14 N -0.1085(4) 0.2790(3) 0.5420(2) 0.081(2) Uani 1 1 d . . . . .
C1 C -0.3743(4) 0.3138(3) 0.6879(3) 0.0622(17) Uani 1 1 d . . . . .
H1 H -0.362567 0.327978 0.650137 0.075 Uiso 1 1 calc R U . . .
C2 C -0.4086(4) 0.2576(4) 0.6937(4) 0.077(2) Uani 1 1 d . . . . .
H2 H -0.420901 0.233137 0.660699 0.092 Uiso 1 1 calc R U . . .
C3 C -0.4249(5) 0.2371(4) 0.7480(5) 0.093(3) Uani 1 1 d . . . . .
H3A H -0.450160 0.198751 0.753284 0.112 Uiso 1 1 calc R U . . .
C4 C -0.4039(5) 0.2734(3) 0.7965(4) 0.074(2) Uani 1 1 d . . . . .
H4 H -0.413022 0.259313 0.834727 0.089 Uiso 1 1 calc R U . . .
C5 C -0.3707(4) 0.3284(3) 0.7866(3) 0.0544(15) Uani 1 1 d . . . . .
C6 C -0.3461(4) 0.3705(3) 0.8333(3) 0.0569(16) Uani 1 1 d . . . . .
H6 H -0.355051 0.361447 0.872825 0.068 Uiso 1 1 calc R U . . .
C7 C -0.2511(3) 0.5108(3) 0.8306(2) 0.0505(14) Uani 1 1 d . . . . .
C8 C -0.2266(4) 0.5632(3) 0.8668(2) 0.0589(16) Uani 1 1 d . . . . .
C9 C -0.2024(4) 0.6220(3) 0.8340(2) 0.0543(15) Uani 1 1 d . . . . .
H9 H -0.170387 0.607197 0.802739 0.065 Uiso 1 1 calc R U . . .
C10 C -0.1595(4) 0.6623(3) 0.8760(2) 0.0547(15) Uani 1 1 d . . . . .
C11 C -0.1187(3) 0.7127(3) 0.8512(2) 0.0458(13) Uani 1 1 d . . . . .
C12 C 0.0009(3) 0.8307(3) 0.8863(2) 0.0500(14) Uani 1 1 d . . . . .
H12 H 0.012449 0.824450 0.925781 0.060 Uiso 1 1 calc R U . . .
C13 C 0.0327(3) 0.8808(3) 0.8513(2) 0.0464(13) Uani 1 1 d . . . . .
C14 C 0.0828(3) 0.9204(3) 0.8746(3) 0.0612(17) Uani 1 1 d . . . . .
H14 H 0.095786 0.917181 0.914115 0.073 Uiso 1 1 calc R U . . .
C15 C 0.1133(4) 0.9646(4) 0.8390(3) 0.071(2) Uani 1 1 d . . . . .
H15 H 0.148831 0.991798 0.853200 0.086 Uiso 1 1 calc R U . . .
C16 C 0.0920(4) 0.9687(4) 0.7832(4) 0.080(2) Uani 1 1 d . . . . .
H16 H 0.111864 0.999154 0.757772 0.096 Uiso 1 1 calc R U . . .
C17 C 0.0402(4) 0.9274(3) 0.7641(3) 0.0682(19) Uani 1 1 d . . . . .
H17 H 0.025637 0.930413 0.724906 0.082 Uiso 1 1 calc R U . . .
C18 C -0.2603(4) 0.6582(3) 0.8053(3) 0.0642(18) Uani 1 1 d . . . . .
C19 C -0.2630(4) 0.6681(4) 0.7459(3) 0.077(2) Uani 1 1 d . . . . .
H19 H -0.226282 0.650317 0.723684 0.093 Uiso 1 1 calc R U . . .
C20 C -0.3126(5) 0.7005(5) 0.7165(5) 0.106(3) Uani 1 1 d . . . . .
H20 H -0.311243 0.706228 0.675747 0.127 Uiso 1 1 calc R U . . .
C21 C -0.3661(7) 0.7248(6) 0.7511(6) 0.123(4) Uani 1 1 d . . . . .
H21 H -0.403108 0.747144 0.733064 0.148 Uiso 1 1 calc R U . . .
C22 C -0.3672(6) 0.7174(6) 0.8107(6) 0.117(4) Uani 1 1 d . . . . .
H22 H -0.402973 0.736819 0.832788 0.140 Uiso 1 1 calc R U . . .
C23 C -0.3167(5) 0.6821(5) 0.8380(4) 0.088(2) Uani 1 1 d . . . . .
H23 H -0.319627 0.673928 0.878269 0.105 Uiso 1 1 calc R U . . .
C24 C -0.2289(4) 0.5600(4) 0.9243(2) 0.0664(19) Uani 1 1 d . . . . .
H24 H -0.249108 0.523534 0.941813 0.080 Uiso 1 1 calc R U . . .
C25 C -0.1670(4) 0.6563(3) 0.9338(3) 0.0658(18) Uani 1 1 d . . . . .
H25 H -0.146379 0.687319 0.958206 0.079 Uiso 1 1 calc R U . . .
C26 C -0.2064(5) 0.6028(4) 1.0228(3) 0.084(3) Uani 1 1 d . . . . .
H26A H -0.158784 0.604883 1.038806 0.100 Uiso 1 1 calc R U . . .
H26B H -0.226809 0.561340 1.034096 0.100 Uiso 1 1 calc R U . . .
C27 C -0.2491(5) 0.6554(4) 1.0478(3) 0.080(2) Uani 1 1 d . . . . .
C28 C -0.2377(5) 0.6835(5) 1.1041(4) 0.106(3) Uani 1 1 d . U . . .
H28 H -0.202726 0.672714 1.131347 0.127 Uiso 1 1 calc R U . . .
C29 C -0.2918(8) 0.7320(5) 1.1102(4) 0.121(4) Uani 1 1 d . U . . .
H29 H -0.292761 0.759439 1.142838 0.145 Uiso 1 1 calc R U . . .
C30 C -0.3400(7) 0.7368(6) 1.0685(4) 0.113(4) Uani 1 1 d . . . . .
H30 H -0.378844 0.764597 1.069256 0.136 Uiso 1 1 calc R U . . .
C31 C -0.4181(3) 0.5390(3) 0.7451(3) 0.0582(16) Uani 1 1 d . . . . .
H31 H -0.419973 0.525775 0.784356 0.070 Uiso 1 1 calc R U . . .
C32 C -0.4621(4) 0.5869(3) 0.7276(4) 0.0691(18) Uani 1 1 d . . . . .
H32 H -0.492967 0.606477 0.754244 0.083 Uiso 1 1 calc R U . . .
C33 C -0.4604(4) 0.6061(4) 0.6702(4) 0.089(3) Uani 1 1 d . . . . .
H33 H -0.490841 0.638170 0.656367 0.107 Uiso 1 1 calc R U . . .
C34 C -0.4135(5) 0.5774(5) 0.6341(3) 0.096(3) Uani 1 1 d . . . . .
H34 H -0.410115 0.590599 0.594932 0.116 Uiso 1 1 calc R U . . .
C35 C -0.3707(4) 0.5291(3) 0.6547(3) 0.0568(16) Uani 1 1 d . . . . .
C36 C -0.3205(4) 0.4963(4) 0.6188(3) 0.0639(18) Uani 1 1 d . . . . .
H36 H -0.316356 0.504908 0.578609 0.077 Uiso 1 1 calc R U . . .
C37 C -0.2011(3) 0.3785(3) 0.6504(2) 0.0540(15) Uani 1 1 d . . . . .
C38 C -0.1558(4) 0.3320(3) 0.6237(2) 0.0621(19) Uani 1 1 d . . . . .
C39 C -0.1274(4) 0.2803(4) 0.6636(3) 0.0668(19) Uani 1 1 d . . . . .
H39 H -0.112688 0.301804 0.700180 0.080 Uiso 1 1 calc R U . . .
C40 C -0.0619(4) 0.2555(3) 0.6348(2) 0.0571(16) Uani 1 1 d . . . . .
C41 C -0.0076(3) 0.2324(3) 0.6714(2) 0.0433(13) Uani 1 1 d . . . . .
C42 C 0.1540(3) 0.1570(3) 0.6747(3) 0.0586(17) Uani 1 1 d . . . . .
H42 H 0.169616 0.153432 0.635849 0.070 Uiso 1 1 calc R U . . .
C43 C 0.1949(3) 0.1340(3) 0.7239(3) 0.0533(14) Uani 1 1 d . . . . .
C44 C 0.2607(4) 0.1090(5) 0.7180(3) 0.084(3) Uani 1 1 d . . . . .
H44 H 0.280849 0.103975 0.680835 0.100 Uiso 1 1 calc R U . . .
C45 C 0.2960(4) 0.0918(6) 0.7658(4) 0.110(4) Uani 1 1 d . . . . .
H45 H 0.342265 0.076617 0.762303 0.133 Uiso 1 1 calc R U . . .
C46 C 0.2666(4) 0.0957(5) 0.8179(4) 0.092(3) Uani 1 1 d . . . . .
H46 H 0.291027 0.082528 0.851519 0.110 Uiso 1 1 calc R U . . .
C47 C 0.1984(3) 0.1199(3) 0.8220(3) 0.0592(16) Uani 1 1 d . . . . .
H47 H 0.176775 0.122737 0.858788 0.071 Uiso 1 1 calc R U . . .
C48 C -0.1779(4) 0.2274(4) 0.6805(3) 0.072(2) Uani 1 1 d D . . . .
C49 C -0.1771(5) 0.2014(4) 0.7322(4) 0.094(3) Uani 1 1 d D . . . .
H49 H -0.144775 0.217065 0.759731 0.112 Uiso 1 1 calc R U . . .
C50 C -0.2212(6) 0.1523(6) 0.7486(6) 0.118(4) Uani 1 1 d D . . . .
H50 H -0.220124 0.136318 0.787032 0.142 Uiso 1 1 calc R U . . .
C51 C -0.2659(7) 0.1275(6) 0.7090(7) 0.127(4) Uani 1 1 d D . . . .
H51 H -0.295157 0.092734 0.718899 0.153 Uiso 1 1 calc R U . . .
C52 C -0.2681(7) 0.1540(6) 0.6533(8) 0.140(5) Uani 1 1 d D . . . .
H52 H -0.298594 0.137224 0.624829 0.168 Uiso 1 1 calc R U . . .
C53 C -0.2252(5) 0.2050(5) 0.6403(4) 0.095(3) Uani 1 1 d D . . . .
H53 H -0.228293 0.224736 0.603460 0.114 Uiso 1 1 calc R U . . .
C54 C -0.1528(4) 0.3233(4) 0.5664(3) 0.071(2) Uani 1 1 d . . . . .
H54 H -0.181743 0.348132 0.541963 0.085 Uiso 1 1 calc R U . . .
C55 C -0.0609(4) 0.2501(3) 0.5769(3) 0.0669(19) Uani 1 1 d . . . . .
H55 H -0.025595 0.224968 0.559542 0.080 Uiso 1 1 calc R U . . .
C56 C -0.1148(5) 0.2656(5) 0.4793(3) 0.097(3) Uani 1 1 d . . . . .
H56A H -0.071904 0.244459 0.465555 0.117 Uiso 1 1 calc R U . . .
H56B H -0.119876 0.306166 0.457978 0.117 Uiso 1 1 calc R U . . .
C57 C -0.1770(6) 0.2232(5) 0.4669(4) 0.104(3) Uani 1 1 d . U . . .
C58 C -0.2376(7) 0.2419(6) 0.4437(7) 0.146(5) Uani 1 1 d . U . . .
H58 H -0.246466 0.284360 0.431695 0.175 Uiso 1 1 calc R U . . .
C59 C -0.2865(9) 0.1930(8) 0.4391(9) 0.181(6) Uani 1 1 d . U . . .
H59 H -0.331445 0.198461 0.422847 0.218 Uiso 1 1 calc R U . . .
C60 C -0.2628(8) 0.1369(7) 0.4603(7) 0.155(5) Uani 1 1 d . U . . .
H60 H -0.287412 0.097802 0.459309 0.186 Uiso 1 1 calc R U . . .
S11 S -0.33775(8) 0.42901(7) 1.01936(6) 0.0494(3) Uani 1 1 d . U . . .
C01 C -0.2945(5) 0.3543(4) 1.0028(4) 0.084(2) Uani 1 1 d . U . . .
F11 F -0.2418(3) 0.3646(3) 0.9666(2) 0.119(2) Uani 1 1 d . U . . .
F12 F -0.3382(4) 0.3149(2) 0.9760(2) 0.119(2) Uani 1 1 d . U . . .
F13 F -0.2726(3) 0.3253(2) 1.0494(2) 0.1037(17) Uani 1 1 d . U . . .
O11 O -0.3539(2) 0.4536(2) 0.96283(18) 0.0616(11) Uani 1 1 d . U . . .
O12 O -0.3961(3) 0.4107(2) 1.0535(2) 0.0686(13) Uani 1 1 d . U . . .
O13 O -0.2860(3) 0.4640(2) 1.0497(2) 0.0749(14) Uani 1 1 d . U . . .
S21 S -0.40834(13) 0.33632(10) 0.51959(8) 0.0800(6) Uani 1 1 d D U . . .
C02 C -0.4369(6) 0.4171(6) 0.5159(5) 0.091(3) Uani 0.762(6) 1 d D U P A 1
F21 F -0.3948(5) 0.4559(4) 0.4888(4) 0.123(3) Uani 0.762(6) 1 d D U P A 1
F22 F -0.4977(5) 0.4179(5) 0.4905(4) 0.143(4) Uani 0.762(6) 1 d D U P A 1
F23 F -0.4480(4) 0.4397(5) 0.5685(3) 0.132(3) Uani 0.762(6) 1 d D U P A 1
O21 O -0.3982(4) 0.3162(6) 0.4604(3) 0.073(3) Uani 0.762(6) 1 d D U P A 1
O22 O -0.4562(5) 0.3037(5) 0.5521(3) 0.096(3) Uani 0.762(6) 1 d D U P A 1
O23 O -0.3381(4) 0.3450(4) 0.5481(3) 0.079(2) Uani 0.762(6) 1 d D U P A 1
C02' C -0.4238(18) 0.2522(12) 0.5394(12) 0.119(10) Uani 0.238(6) 1 d D U P A 2
F21' F -0.4519(19) 0.2083(17) 0.5027(13) 0.183(12) Uani 0.238(6) 1 d D U P A 2
F22' F -0.3616(17) 0.2251(19) 0.5526(13) 0.189(13) Uani 0.238(6) 1 d D U P A 2
F23' F -0.4585(17) 0.2418(16) 0.5894(10) 0.156(11) Uani 0.238(6) 1 d D U P A 2
O21' O -0.3866(15) 0.3788(15) 0.5595(9) 0.108(9) Uani 0.238(6) 1 d D U P A 2
O22' O -0.4883(12) 0.3385(18) 0.5247(16) 0.135(12) Uani 0.238(6) 1 d D U P A 2
O23' O -0.395(3) 0.337(2) 0.4594(11) 0.149(19) Uani 0.238(6) 1 d D U P A 2
S31 S -0.21012(17) 0.46018(15) 0.44841(10) 0.0807(8) Uani 0.75 1 d . U P . .
C03 C -0.1237(17) 0.4944(14) 0.4276(10) 0.175(7) Uani 0.75 1 d . U P . .
F31 F -0.1271(9) 0.4928(9) 0.3678(6) 0.241(7) Uani 0.75 1 d . U P . .
F32 F -0.0785(7) 0.4712(9) 0.4556(9) 0.235(7) Uani 0.75 1 d . U P . .
F33 F -0.1398(10) 0.5563(8) 0.4385(8) 0.247(7) Uani 0.75 1 d . U P . .
O31 O -0.2545(8) 0.4966(7) 0.4135(5) 0.168(5) Uani 0.75 1 d . U P . .
O32 O -0.2033(6) 0.3969(4) 0.4319(3) 0.114(3) Uani 0.75 1 d . U P . .
O33 O -0.2171(5) 0.4706(4) 0.5083(3) 0.095(3) Uani 0.75 1 d . U P . .
S41 S 0.00715(14) 0.28838(12) 1.04410(9) 0.0648(6) Uani 0.75 1 d D U P . .
C04 C -0.0578(11) 0.3427(11) 1.0651(8) 0.144(8) Uani 0.560(12) 1 d D U P B 1
F41 F -0.0525(8) 0.3549(8) 1.1224(5) 0.132(5) Uani 0.560(12) 1 d D U P B 1
F42 F -0.1189(7) 0.3183(11) 1.0568(6) 0.172(7) Uani 0.560(12) 1 d D U P B 1
F43 F -0.0486(15) 0.3988(11) 1.0393(10) 0.231(11) Uani 0.560(12) 1 d D U P B 1
O41 O 0.0029(6) 0.2713(8) 0.9874(4) 0.086(4) Uani 0.560(12) 1 d D U P B 1
O42 O -0.0080(10) 0.2340(7) 1.0797(6) 0.132(6) Uani 0.560(12) 1 d D U P B 1
O43 O 0.0733(6) 0.3125(7) 1.0625(5) 0.105(4) Uani 0.560(12) 1 d D U P B 1
C04' C -0.0511(14) 0.3549(13) 1.0561(16) 0.090(11) Uani 0.190(12) 1 d D U P B 2
F41' F -0.090(2) 0.359(2) 1.1043(19) 0.153(14) Uani 0.190(12) 1 d D U P B 2
F42' F -0.0995(14) 0.3644(13) 1.0153(18) 0.120(12) Uani 0.190(12) 1 d D U P B 2
F43' F -0.0131(14) 0.4097(14) 1.0559(16) 0.093(10) Uani 0.190(12) 1 d D U P B 2
O41' O 0.036(3) 0.2904(17) 1.0933(12) 0.123(15) Uani 0.190(12) 1 d D U P B 2
O42' O 0.023(2) 0.3041(14) 0.9868(9) 0.075(9) Uani 0.190(12) 1 d D U P B 2
O43' O -0.0485(18) 0.2423(17) 1.038(2) 0.126(14) Uani 0.190(12) 1 d D U P B 2
N101 N -0.5177(5) 0.5749(6) 0.8579(4) 0.127(3) Uani 1 1 d . . . . .
C101 C -0.4660(5) 0.5846(5) 0.9558(4) 0.092(3) Uani 1 1 d . . . . .
H10A H -0.448751 0.627820 0.962420 0.139 Uiso 1 1 calc R U . . .
H10B H -0.427609 0.554256 0.959584 0.139 Uiso 1 1 calc R U . . .
H10C H -0.501986 0.574555 0.984312 0.139 Uiso 1 1 calc R U . . .
C102 C -0.4936(5) 0.5805(5) 0.9009(4) 0.090(3) Uani 1 1 d . . . . .
N201 N -0.0694(6) -0.0415(5) 0.6516(5) 0.138(4) Uani 1 1 d . . . . .
C201 C -0.1148(8) 0.0650(6) 0.6113(8) 0.180(7) Uani 1 1 d . . . . .
H20A H -0.147541 0.083582 0.639016 0.269 Uiso 1 1 calc R U . . .
H20B H -0.138462 0.057752 0.574382 0.269 Uiso 1 1 calc R U . . .
H20C H -0.075820 0.094263 0.605454 0.269 Uiso 1 1 calc R U . . .
C202 C -0.0880(6) 0.0024(5) 0.6346(5) 0.099(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N9 179.6(2) . . ?
N2 Zn1 O3 106.81(18) . . ?
N9 Zn1 O3 73.48(16) . . ?
N2 Zn1 O1 73.82(16) . . ?
N9 Zn1 O1 106.51(17) . . ?
O3 Zn1 O1 97.49(16) . . ?
N2 Zn1 N1 75.16(18) . . ?
N9 Zn1 N1 104.5(2) . . ?
O3 Zn1 N1 86.18(18) . . ?
O1 Zn1 N1 148.48(16) . . ?
N2 Zn1 N8 104.34(19) . . ?
N9 Zn1 N8 75.40(17) . . ?
O3 Zn1 N8 148.74(16) . . ?
O1 Zn1 N8 88.54(17) . . ?
N1 Zn1 N8 104.46(18) . . ?
N5 Zn2 N12 173.13(19) . 2_565 ?
N5 Zn2 O4 106.52(16) . 2_565 ?
N12 Zn2 O4 73.52(16) 2_565 2_565 ?
N5 Zn2 N13 104.57(18) . 2_565 ?
N12 Zn2 N13 74.94(18) 2_565 2_565 ?
O4 Zn2 N13 148.40(16) 2_565 2_565 ?
N5 Zn2 N6 74.26(18) . . ?
N12 Zn2 N6 112.56(19) 2_565 . ?
O4 Zn2 N6 88.98(17) 2_565 . ?
N13 Zn2 N6 104.87(18) 2_565 . ?
N5 Zn2 O2 73.30(16) . . ?
N12 Zn2 O2 99.84(17) 2_565 . ?
O4 Zn2 O2 94.85(15) 2_565 . ?
N13 Zn2 O2 88.65(17) 2_565 . ?
N6 Zn2 O2 147.07(16) . . ?
C30 S1 C27 95.4(5) . . ?
C60 S2 C57 94.6(7) . . ?
C7 O1 Zn1 114.2(4) . . ?
C11 O2 Zn2 115.2(4) . . ?
C37 O3 Zn1 114.7(4) . . ?
C41 O4 Zn2 117.4(3) . 2_565 ?
C1 N1 C5 118.7(6) . . ?
C1 N1 Zn1 127.0(5) . . ?
C5 N1 Zn1 114.1(4) . . ?
C6 N2 N3 123.2(5) . . ?
C6 N2 Zn1 120.1(4) . . ?
N3 N2 Zn1 116.5(3) . . ?
N2 N3 C7 114.3(4) . . ?
N5 N4 C11 114.5(4) . . ?
C12 N5 N4 122.5(5) . . ?
C12 N5 Zn2 120.8(4) . . ?
N4 N5 Zn2 116.7(3) . . ?
C17 N6 C13 116.9(5) . . ?
C17 N6 Zn2 128.9(4) . . ?
C13 N6 Zn2 114.0(4) . . ?
C24 N7 C25 118.8(5) . . ?
C24 N7 C26 121.8(5) . . ?
C25 N7 C26 119.1(5) . . ?
C31 N8 C35 118.4(5) . . ?
C31 N8 Zn1 128.9(4) . . ?
C35 N8 Zn1 112.7(4) . . ?
C36 N9 N10 122.9(5) . . ?
C36 N9 Zn1 119.4(4) . . ?
N10 N9 Zn1 117.5(3) . . ?
N9 N10 C37 113.2(4) . . ?
N12 N11 C41 115.5(4) . . ?
C42 N12 N11 124.0(5) . . ?
C42 N12 Zn2 120.0(4) . 2_565 ?
N11 N12 Zn2 116.0(3) . 2_565 ?
C47 N13 C43 118.8(5) . . ?
C47 N13 Zn2 126.5(4) . 2_565 ?
C43 N13 Zn2 114.3(4) . 2_565 ?
C55 N14 C54 118.3(5) . . ?
C55 N14 C56 123.2(6) . . ?
C54 N14 C56 118.5(5) . . ?
N1 C1 C2 122.7(7) . . ?
C1 C2 C3 118.4(7) . . ?
C2 C3 C4 119.6(7) . . ?
C5 C4 C3 117.8(8) . . ?
C4 C5 N1 122.7(6) . . ?
C4 C5 C6 123.1(6) . . ?
N1 C5 C6 114.2(5) . . ?
N2 C6 C5 116.3(5) . . ?
O1 C7 N3 119.5(5) . . ?
O1 C7 C8 121.6(6) . . ?
N3 C7 C8 118.8(5) . . ?
C24 C8 C7 121.5(6) . . ?
C24 C8 C9 123.3(6) . . ?
C7 C8 C9 115.1(5) . . ?
C18 C9 C8 113.8(6) . . ?
C18 C9 C10 113.6(6) . . ?
C8 C9 C10 107.3(5) . . ?
C25 C10 C11 121.5(6) . . ?
C25 C10 C9 121.2(6) . . ?
C11 C10 C9 116.7(5) . . ?
O2 C11 N4 119.5(5) . . ?
O2 C11 C10 122.0(5) . . ?
N4 C11 C10 118.5(5) . . ?
N5 C12 C13 115.3(5) . . ?
N6 C13 C14 123.7(6) . . ?
N6 C13 C12 115.6(5) . . ?
C14 C13 C12 120.7(5) . . ?
C15 C14 C13 118.2(6) . . ?
C16 C15 C14 119.0(7) . . ?
C15 C16 C17 118.6(7) . . ?
N6 C17 C16 123.6(7) . . ?
C19 C18 C23 116.5(8) . . ?
C19 C18 C9 122.5(7) . . ?
C23 C18 C9 120.9(7) . . ?
C20 C19 C18 126.6(10) . . ?
C19 C20 C21 114.4(10) . . ?
C22 C21 C20 122.6(11) . . ?
C23 C22 C21 120.3(11) . . ?
C22 C23 C18 119.3(9) . . ?
C8 C24 N7 122.4(6) . . ?
C10 C25 N7 122.8(6) . . ?
N7 C26 C27 111.3(7) . . ?
C28 C27 C26 124.6(9) . . ?
C28 C27 S1 111.2(8) . . ?
C26 C27 S1 124.1(5) . . ?
C27 C28 C29 105.3(9) . . ?
C30 C29 C28 118.3(10) . . ?
C29 C30 S1 109.6(10) . . ?
N8 C31 C32 123.6(6) . . ?
C31 C32 C33 118.6(6) . . ?
C34 C33 C32 118.1(6) . . ?
C33 C34 C35 120.2(7) . . ?
N8 C35 C34 121.0(6) . . ?
N8 C35 C36 115.9(5) . . ?
C34 C35 C36 123.1(6) . . ?
N9 C36 C35 116.6(5) . . ?
O3 C37 N10 120.0(5) . . ?
O3 C37 C38 121.7(5) . . ?
N10 C37 C38 118.3(5) . . ?
C54 C38 C37 122.6(6) . . ?
C54 C38 C39 119.1(6) . . ?
C37 C38 C39 116.0(5) . . ?
C40 C39 C38 106.0(6) . . ?
C40 C39 C48 113.0(6) . . ?
C38 C39 C48 116.3(6) . . ?
C55 C40 C41 123.4(6) . . ?
C55 C40 C39 118.6(6) . . ?
C41 C40 C39 117.6(5) . . ?
O4 C41 N11 117.1(5) . . ?
O4 C41 C40 121.7(5) . . ?
N11 C41 C40 121.2(5) . . ?
N12 C42 C43 115.1(5) . . ?
N13 C43 C44 121.6(6) . . ?
N13 C43 C42 115.4(5) . . ?
C44 C43 C42 123.0(6) . . ?
C45 C44 C43 119.1(7) . . ?
C46 C45 C44 120.7(7) . . ?
C45 C46 C47 118.5(7) . . ?
N13 C47 C46 121.2(6) . . ?
C49 C48 C53 118.5(9) . . ?
C49 C48 C39 121.8(8) . . ?
C53 C48 C39 119.6(7) . . ?
C48 C49 C50 123.4(10) . . ?
C51 C50 C49 119.1(12) . . ?
C50 C51 C52 118.9(13) . . ?
C53 C52 C51 119.2(13) . . ?
C48 C53 C52 120.6(11) . . ?
C38 C54 N14 121.4(6) . . ?
C40 C55 N14 122.8(6) . . ?
N14 C56 C57 111.1(8) . . ?
C58 C57 C56 126.0(10) . . ?
C58 C57 S2 109.0(10) . . ?
C56 C57 S2 124.5(7) . . ?
C57 C58 C59 113.6(12) . . ?
C60 C59 C58 112.6(14) . . ?
C59 C60 S2 109.7(13) . . ?
O13 S11 O12 114.7(3) . . ?
O13 S11 O11 114.4(3) . . ?
O12 S11 O11 115.5(3) . . ?
O13 S11 C01 103.2(4) . . ?
O12 S11 C01 104.2(4) . . ?
O11 S11 C01 102.6(3) . . ?
F13 C01 F11 110.4(8) . . ?
F13 C01 F12 107.2(7) . . ?
F11 C01 F12 106.9(7) . . ?
F13 C01 S11 112.1(6) . . ?
F11 C01 S11 109.9(6) . . ?
F12 C01 S11 110.2(7) . . ?
O21' S21 O23' 128(2) . . ?
O22 S21 O21 117.6(6) . . ?
O22 S21 O23 114.9(5) . . ?
O21 S21 O23 109.0(5) . . ?
O21' S21 O22' 103.7(15) . . ?
O23' S21 O22' 105(2) . . ?
O22 S21 C02 107.1(6) . . ?
O21 S21 C02 105.8(6) . . ?
O23 S21 C02 100.5(5) . . ?
O21' S21 C02' 120.8(16) . . ?
O23' S21 C02' 106(2) . . ?
O22' S21 C02' 81.3(19) . . ?
F21 C02 F22 109.3(11) . . ?
F21 C02 F23 108.3(10) . . ?
F22 C02 F23 105.3(9) . . ?
F21 C02 S21 115.1(8) . . ?
F22 C02 S21 108.1(8) . . ?
F23 C02 S21 110.3(9) . . ?
F23' C02' F22' 100(2) . . ?
F23' C02' F21' 103(2) . . ?
F22' C02' F21' 102(2) . . ?
F23' C02' S21 117(2) . . ?
F22' C02' S21 108(2) . . ?
F21' C02' S21 124(2) . . ?
O32 S31 O31 114.9(8) . . ?
O32 S31 O33 115.4(5) . . ?
O31 S31 O33 115.0(7) . . ?
O32 S31 C03 102.3(11) . . ?
O31 S31 C03 100.6(11) . . ?
O33 S31 C03 106.0(9) . . ?
F32 C03 F33 117(3) . . ?
F32 C03 F31 125(3) . . ?
F33 C03 F31 101(2) . . ?
F32 C03 S31 110.7(19) . . ?
F33 C03 S31 97(2) . . ?
F31 C03 S31 102(2) . . ?
O41' S41 O42' 139(3) . . ?
O41 S41 O43 115.6(7) . . ?
O41 S41 O42 109.3(9) . . ?
O43 S41 O42 106.9(9) . . ?
O41' S41 O43' 116(2) . . ?
O42' S41 O43' 102.5(18) . . ?
O41 S41 C04 113.1(9) . . ?
O43 S41 C04 108.7(9) . . ?
O42 S41 C04 102.3(10) . . ?
O41' S41 C04' 96.1(19) . . ?
O42' S41 C04' 95.5(18) . . ?
O43' S41 C04' 94(2) . . ?
F42 C04 F43 114(2) . . ?
F42 C04 F41 106.7(16) . . ?
F43 C04 F41 105.0(18) . . ?
F42 C04 S41 110.3(15) . . ?
F43 C04 S41 110.9(16) . . ?
F41 C04 S41 109.8(14) . . ?
F42' C04' F41' 100(2) . . ?
F42' C04' F43' 104(2) . . ?
F41' C04' F43' 104(2) . . ?
F42' C04' S41 116(2) . . ?
F41' C04' S41 122(3) . . ?
F43' C04' S41 109(2) . . ?
N101 C102 C101 176.7(13) . . ?
N201 C202 C201 179.1(15) . . ?
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 N2 2.072(5) . ?
Zn1 N9 2.077(5) . ?
Zn1 O3 2.157(4) . ?
Zn1 O1 2.166(4) . ?
Zn1 N1 2.170(5) . ?
Zn1 N8 2.174(5) . ?
Zn2 N5 2.077(4) . ?
Zn2 N12 2.083(4) 2_565 ?
Zn2 O4 2.135(4) 2_565 ?
Zn2 N13 2.147(4) 2_565 ?
Zn2 N6 2.186(5) . ?
Zn2 O2 2.190(4) . ?
S1 C30 1.659(12) . ?
S1 C27 1.711(10) . ?
S2 C60 1.663(16) . ?
S2 C57 1.680(12) . ?
O1 C7 1.254(7) . ?
O2 C11 1.233(7) . ?
O3 C37 1.243(7) . ?
O4 C41 1.240(6) . ?
N1 C1 1.330(8) . ?
N1 C5 1.350(8) . ?
N2 C6 1.258(8) . ?
N2 N3 1.354(6) . ?
N3 C7 1.365(8) . ?
N4 N5 1.363(7) . ?
N4 C11 1.371(7) . ?
N5 C12 1.259(7) . ?
N6 C17 1.311(8) . ?
N6 C13 1.328(7) . ?
N7 C24 1.365(8) . ?
N7 C25 1.377(8) . ?
N7 C26 1.484(8) . ?
N8 C31 1.320(8) . ?
N8 C35 1.349(8) . ?
N9 C36 1.254(8) . ?
N9 N10 1.345(6) . ?
N10 C37 1.373(8) . ?
N11 N12 1.343(7) . ?
N11 C41 1.380(7) . ?
N12 C42 1.257(8) . ?
N13 C47 1.326(8) . ?
N13 C43 1.336(7) . ?
N14 C55 1.364(8) . ?
N14 C54 1.383(8) . ?
N14 C56 1.483(8) . ?
C1 C2 1.360(11) . ?
C2 C3 1.365(13) . ?
C3 C4 1.415(11) . ?
C4 C5 1.339(10) . ?
C5 C6 1.474(9) . ?
C7 C8 1.462(9) . ?
C8 C24 1.332(8) . ?
C8 C9 1.523(9) . ?
C9 C18 1.503(10) . ?
C9 C10 1.532(9) . ?
C10 C25 1.352(8) . ?
C10 C11 1.437(9) . ?
C12 C13 1.461(9) . ?
C13 C14 1.385(9) . ?
C14 C15 1.372(10) . ?
C15 C16 1.357(11) . ?
C16 C17 1.395(10) . ?
C18 C19 1.391(10) . ?
C18 C23 1.414(11) . ?
C19 C20 1.358(12) . ?
C20 C21 1.401(17) . ?
C21 C22 1.387(16) . ?
C22 C23 1.376(14) . ?
C26 C27 1.495(13) . ?
C27 C28 1.447(10) . ?
C28 C29 1.464(16) . ?
C29 C30 1.343(16) . ?
C31 C32 1.377(9) . ?
C32 C33 1.387(11) . ?
C33 C34 1.370(11) . ?
C34 C35 1.391(9) . ?
C35 C36 1.449(9) . ?
C37 C38 1.450(8) . ?
C38 C54 1.339(8) . ?
C38 C39 1.526(9) . ?
C39 C40 1.519(9) . ?
C39 C48 1.530(12) . ?
C40 C55 1.343(8) . ?
C40 C41 1.432(8) . ?
C42 C43 1.466(9) . ?
C43 C44 1.378(9) . ?
C44 C45 1.346(11) . ?
C45 C46 1.335(11) . ?
C46 C47 1.411(10) . ?
C48 C49 1.314(11) . ?
C48 C53 1.384(11) . ?
C49 C50 1.389(13) . ?
C50 C51 1.362(15) . ?
C51 C52 1.406(16) . ?
C52 C53 1.385(14) . ?
C56 C57 1.521(16) . ?
C57 C58 1.345(14) . ?
C58 C59 1.40(2) . ?
C59 C60 1.36(2) . ?
S11 O13 1.422(5) . ?
S11 O12 1.426(5) . ?
S11 O11 1.440(4) . ?
S11 C01 1.819(8) . ?
C01 F13 1.308(9) . ?
C01 F11 1.332(10) . ?
C01 F12 1.332(11) . ?
S21 O21' 1.352(18) . ?
S21 O22 1.372(8) . ?
S21 O23' 1.42(2) . ?
S21 O21 1.447(8) . ?
S21 O23 1.516(7) . ?
S21 O22' 1.54(2) . ?
S21 C02 1.786(12) . ?
S21 C02' 1.85(2) . ?
C02 F21 1.310(12) . ?
C02 F22 1.311(12) . ?
C02 F23 1.324(11) . ?
C02' F23' 1.35(2) . ?
C02' F22' 1.36(2) . ?
C02' F21' 1.37(2) . ?
S31 O32 1.390(9) . ?
S31 O31 1.403(12) . ?
S31 O33 1.409(7) . ?
S31 C03 1.88(3) . ?
C03 F32 1.19(3) . ?
C03 F33 1.36(3) . ?
C03 F31 1.39(3) . ?
S41 O41' 1.27(2) . ?
S41 O41 1.363(9) . ?
S41 O42' 1.40(2) . ?
S41 O43 1.436(10) . ?
S41 O42 1.439(12) . ?
S41 O43' 1.45(2) . ?
S41 C04 1.76(2) . ?
S41 C04' 1.81(2) . ?
C04 F42 1.297(17) . ?
C04 F43 1.333(18) . ?
C04 F41 1.356(17) . ?
C04' F42' 1.34(2) . ?
C04' F41' 1.35(2) . ?
C04' F43' 1.36(2) . ?
N101 C102 1.104(11) . ?
C101 C102 1.379(13) . ?
N201 C202 1.066(12) . ?
C201 C202 1.512(17) . ?
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
C6 N2 N3 C7 176.6(6) . . . . ?
Zn1 N2 N3 C7 -8.2(7) . . . . ?
C11 N4 N5 C12 -174.8(5) . . . . ?
C11 N4 N5 Zn2 5.8(6) . . . . ?
C36 N9 N10 C37 -178.1(7) . . . . ?
Zn1 N9 N10 C37 -1.9(7) . . . . ?
C41 N11 N12 C42 -177.1(6) . . . . ?
C41 N11 N12 Zn2 4.5(7) . . . 2_565 ?
C5 N1 C1 C2 2.5(10) . . . . ?
Zn1 N1 C1 C2 176.6(6) . . . . ?
N1 C1 C2 C3 -0.4(12) . . . . ?
C1 C2 C3 C4 -2.1(14) . . . . ?
C2 C3 C4 C5 2.5(13) . . . . ?
C3 C4 C5 N1 -0.4(12) . . . . ?
C3 C4 C5 C6 -180.0(8) . . . . ?
C1 N1 C5 C4 -2.0(10) . . . . ?
Zn1 N1 C5 C4 -176.9(6) . . . . ?
C1 N1 C5 C6 177.5(6) . . . . ?
Zn1 N1 C5 C6 2.7(7) . . . . ?
N3 N2 C6 C5 176.9(6) . . . . ?
Zn1 N2 C6 C5 1.8(8) . . . . ?
C4 C5 C6 N2 176.6(7) . . . . ?
N1 C5 C6 N2 -3.0(9) . . . . ?
Zn1 O1 C7 N3 10.7(7) . . . . ?
Zn1 O1 C7 C8 -168.2(5) . . . . ?
N2 N3 C7 O1 -2.1(9) . . . . ?
N2 N3 C7 C8 176.8(6) . . . . ?
O1 C7 C8 C24 -167.7(7) . . . . ?
N3 C7 C8 C24 13.4(11) . . . . ?
O1 C7 C8 C9 15.4(10) . . . . ?
N3 C7 C8 C9 -163.5(6) . . . . ?
C24 C8 C9 C18 -106.7(8) . . . . ?
C7 C8 C9 C18 70.1(8) . . . . ?
C24 C8 C9 C10 19.8(10) . . . . ?
C7 C8 C9 C10 -163.3(6) . . . . ?
C18 C9 C10 C25 104.6(8) . . . . ?
C8 C9 C10 C25 -22.1(9) . . . . ?
C18 C9 C10 C11 -66.7(8) . . . . ?
C8 C9 C10 C11 166.6(6) . . . . ?
Zn2 O2 C11 N4 -7.7(7) . . . . ?
Zn2 O2 C11 C10 171.3(5) . . . . ?
N5 N4 C11 O2 1.5(8) . . . . ?
N5 N4 C11 C10 -177.5(5) . . . . ?
C25 C10 C11 O2 -167.8(7) . . . . ?
C9 C10 C11 O2 3.5(9) . . . . ?
C25 C10 C11 N4 11.2(10) . . . . ?
C9 C10 C11 N4 -177.5(6) . . . . ?
N4 N5 C12 C13 -179.4(5) . . . . ?
Zn2 N5 C12 C13 0.0(7) . . . . ?
C17 N6 C13 C14 2.4(9) . . . . ?
Zn2 N6 C13 C14 177.8(5) . . . . ?
C17 N6 C13 C12 -177.2(6) . . . . ?
Zn2 N6 C13 C12 -1.8(6) . . . . ?
N5 C12 C13 N6 1.3(8) . . . . ?
N5 C12 C13 C14 -178.4(6) . . . . ?
N6 C13 C14 C15 -2.7(10) . . . . ?
C12 C13 C14 C15 176.9(6) . . . . ?
C13 C14 C15 C16 1.7(11) . . . . ?
C14 C15 C16 C17 -0.6(13) . . . . ?
C13 N6 C17 C16 -1.2(11) . . . . ?
Zn2 N6 C17 C16 -175.8(6) . . . . ?
C15 C16 C17 N6 0.3(13) . . . . ?
C8 C9 C18 C19 -120.0(7) . . . . ?
C10 C9 C18 C19 116.8(8) . . . . ?
C8 C9 C18 C23 57.7(9) . . . . ?
C10 C9 C18 C23 -65.5(8) . . . . ?
C23 C18 C19 C20 2.8(13) . . . . ?
C9 C18 C19 C20 -179.4(8) . . . . ?
C18 C19 C20 C21 -1.0(15) . . . . ?
C19 C20 C21 C22 1.4(17) . . . . ?
C20 C21 C22 C23 -4(2) . . . . ?
C21 C22 C23 C18 5.6(16) . . . . ?
C19 C18 C23 C22 -5.0(13) . . . . ?
C9 C18 C23 C22 177.2(8) . . . . ?
C7 C8 C24 N7 176.8(7) . . . . ?
C9 C8 C24 N7 -6.6(13) . . . . ?
C25 N7 C24 C8 -7.3(13) . . . . ?
C26 N7 C24 C8 179.8(8) . . . . ?
C11 C10 C25 N7 -177.2(7) . . . . ?
C9 C10 C25 N7 11.9(12) . . . . ?
C24 N7 C25 C10 4.5(13) . . . . ?
C26 N7 C25 C10 177.5(8) . . . . ?
C24 N7 C26 C27 -118.1(8) . . . . ?
C25 N7 C26 C27 69.0(10) . . . . ?
N7 C26 C27 C28 -149.5(8) . . . . ?
N7 C26 C27 S1 35.1(9) . . . . ?
C30 S1 C27 C28 1.4(7) . . . . ?
C30 S1 C27 C26 177.2(7) . . . . ?
C26 C27 C28 C29 -179.3(8) . . . . ?
S1 C27 C28 C29 -3.5(10) . . . . ?
C27 C28 C29 C30 5.0(14) . . . . ?
C28 C29 C30 S1 -4.2(13) . . . . ?
C27 S1 C30 C29 1.5(9) . . . . ?
C35 N8 C31 C32 0.1(10) . . . . ?
Zn1 N8 C31 C32 176.8(5) . . . . ?
N8 C31 C32 C33 0.7(12) . . . . ?
C31 C32 C33 C34 -1.8(14) . . . . ?
C32 C33 C34 C35 2.1(16) . . . . ?
C31 N8 C35 C34 0.2(11) . . . . ?
Zn1 N8 C35 C34 -177.1(7) . . . . ?
C31 N8 C35 C36 179.5(6) . . . . ?
Zn1 N8 C35 C36 2.3(8) . . . . ?
C33 C34 C35 N8 -1.3(14) . . . . ?
C33 C34 C35 C36 179.4(9) . . . . ?
N10 N9 C36 C35 178.4(6) . . . . ?
Zn1 N9 C36 C35 2.2(9) . . . . ?
N8 C35 C36 N9 -3.0(11) . . . . ?
C34 C35 C36 N9 176.3(8) . . . . ?
Zn1 O3 C37 N10 12.3(8) . . . . ?
Zn1 O3 C37 C38 -166.2(5) . . . . ?
N9 N10 C37 O3 -7.2(9) . . . . ?
N9 N10 C37 C38 171.3(6) . . . . ?
O3 C37 C38 C54 169.5(8) . . . . ?
N10 C37 C38 C54 -9.0(12) . . . . ?
O3 C37 C38 C39 6.7(11) . . . . ?
N10 C37 C38 C39 -171.8(7) . . . . ?
C54 C38 C39 C40 39.1(10) . . . . ?
C37 C38 C39 C40 -157.4(6) . . . . ?
C54 C38 C39 C48 -87.5(9) . . . . ?
C37 C38 C39 C48 76.0(8) . . . . ?
C38 C39 C40 C55 -37.6(9) . . . . ?
C48 C39 C40 C55 91.0(8) . . . . ?
C38 C39 C40 C41 149.5(6) . . . . ?
C48 C39 C40 C41 -81.9(8) . . . . ?
Zn2 O4 C41 N11 -6.7(7) 2_565 . . . ?
Zn2 O4 C41 C40 171.7(5) 2_565 . . . ?
N12 N11 C41 O4 1.5(8) . . . . ?
N12 N11 C41 C40 -176.9(6) . . . . ?
C55 C40 C41 O4 -176.4(7) . . . . ?
C39 C40 C41 O4 -3.8(10) . . . . ?
C55 C40 C41 N11 2.0(11) . . . . ?
C39 C40 C41 N11 174.6(6) . . . . ?
N11 N12 C42 C43 -178.4(6) . . . . ?
Zn2 N12 C42 C43 0.0(8) 2_565 . . . ?
C47 N13 C43 C44 1.3(10) . . . . ?
Zn2 N13 C43 C44 174.3(6) 2_565 . . . ?
C47 N13 C43 C42 -178.9(6) . . . . ?
Zn2 N13 C43 C42 -5.9(7) 2_565 . . . ?
N12 C42 C43 N13 4.1(9) . . . . ?
N12 C42 C43 C44 -176.1(8) . . . . ?
N13 C43 C44 C45 -3.3(14) . . . . ?
C42 C43 C44 C45 176.9(9) . . . . ?
C43 C44 C45 C46 3.4(18) . . . . ?
C44 C45 C46 C47 -1.6(18) . . . . ?
C43 N13 C47 C46 0.6(11) . . . . ?
Zn2 N13 C47 C46 -171.5(7) 2_565 . . . ?
C45 C46 C47 N13 -0.4(15) . . . . ?
C40 C39 C48 C49 93.0(8) . . . . ?
C38 C39 C48 C49 -143.9(7) . . . . ?
C40 C39 C48 C53 -85.8(8) . . . . ?
C38 C39 C48 C53 37.3(9) . . . . ?
C53 C48 C49 C50 0.3(13) . . . . ?
C39 C48 C49 C50 -178.5(8) . . . . ?
C48 C49 C50 C51 2.8(16) . . . . ?
C49 C50 C51 C52 -2.6(17) . . . . ?
C50 C51 C52 C53 -0.5(18) . . . . ?
C49 C48 C53 C52 -3.5(13) . . . . ?
C39 C48 C53 C52 175.3(8) . . . . ?
C51 C52 C53 C48 3.6(15) . . . . ?
C37 C38 C54 N14 179.2(8) . . . . ?
C39 C38 C54 N14 -18.4(13) . . . . ?
C55 N14 C54 C38 -8.7(13) . . . . ?
C56 N14 C54 C38 171.7(9) . . . . ?
C41 C40 C55 N14 -171.7(7) . . . . ?
C39 C40 C55 N14 15.8(12) . . . . ?
C54 N14 C55 C40 10.1(13) . . . . ?
C56 N14 C55 C40 -170.3(9) . . . . ?
C55 N14 C56 C57 103.5(9) . . . . ?
C54 N14 C56 C57 -76.9(10) . . . . ?
N14 C56 C57 C58 104.8(13) . . . . ?
N14 C56 C57 S2 -66.8(9) . . . . ?
C60 S2 C57 C58 6.0(11) . . . . ?
C60 S2 C57 C56 178.8(8) . . . . ?
C56 C57 C58 C59 -177.9(13) . . . . ?
S2 C57 C58 C59 -5.2(18) . . . . ?
C57 C58 C59 C60 1(2) . . . . ?
C58 C59 C60 S2 3(2) . . . . ?
C57 S2 C60 C59 -5.2(14) . . . . ?
O13 S11 C01 F13 58.1(8) . . . . ?
O12 S11 C01 F13 -62.0(8) . . . . ?
O11 S11 C01 F13 177.3(7) . . . . ?
O13 S11 C01 F11 -65.0(7) . . . . ?
O12 S11 C01 F11 174.8(6) . . . . ?
O11 S11 C01 F11 54.1(7) . . . . ?
O13 S11 C01 F12 177.4(5) . . . . ?
O12 S11 C01 F12 57.3(6) . . . . ?
O11 S11 C01 F12 -63.4(6) . . . . ?
O22 S21 C02 F21 176.3(8) . . . . ?
O21 S21 C02 F21 -57.4(9) . . . . ?
O23 S21 C02 F21 56.0(9) . . . . ?
O22 S21 C02 F22 -61.1(9) . . . . ?
O21 S21 C02 F22 65.2(9) . . . . ?
O23 S21 C02 F22 178.6(8) . . . . ?
O22 S21 C02 F23 53.4(9) . . . . ?
O21 S21 C02 F23 179.7(8) . . . . ?
O23 S21 C02 F23 -66.9(8) . . . . ?
O21' S21 C02' F23' 44(3) . . . . ?
O23' S21 C02' F23' -160(3) . . . . ?
O22' S21 C02' F23' -57(2) . . . . ?
O21' S21 C02' F22' -68(3) . . . . ?
O23' S21 C02' F22' 88(3) . . . . ?
O22' S21 C02' F22' -169(2) . . . . ?
O21' S21 C02' F21' 174(3) . . . . ?
O23' S21 C02' F21' -30(4) . . . . ?
O22' S21 C02' F21' 73(3) . . . . ?
O32 S31 C03 F32 -65(2) . . . . ?
O31 S31 C03 F32 176(2) . . . . ?
O33 S31 C03 F32 56(2) . . . . ?
O32 S31 C03 F33 172.5(15) . . . . ?
O31 S31 C03 F33 53.9(18) . . . . ?
O33 S31 C03 F33 -66.2(17) . . . . ?
O32 S31 C03 F31 69.4(18) . . . . ?
O31 S31 C03 F31 -49.3(19) . . . . ?
O33 S31 C03 F31 -169.4(15) . . . . ?
O41 S41 C04 F42 59.5(17) . . . . ?
O43 S41 C04 F42 -170.7(14) . . . . ?
O42 S41 C04 F42 -57.8(17) . . . . ?
O41 S41 C04 F43 -67.5(18) . . . . ?
O43 S41 C04 F43 62.3(18) . . . . ?
O42 S41 C04 F43 175.1(17) . . . . ?
O41 S41 C04 F41 176.9(13) . . . . ?
O43 S41 C04 F41 -53.3(17) . . . . ?
O42 S41 C04 F41 59.5(17) . . . . ?
O41' S41 C04' F42' -171(3) . . . . ?
O42' S41 C04' F42' 48(3) . . . . ?
O43' S41 C04' F42' -55(3) . . . . ?
O41' S41 C04' F41' -49(4) . . . . ?
O42' S41 C04' F41' 171(3) . . . . ?
O43' S41 C04' F41' 68(3) . . . . ?
O41' S41 C04' F43' 72(3) . . . . ?
O42' S41 C04' F43' -68(3) . . . . ?
O43' S41 C04' F43' -171(3) . . . . ?
