#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:09:46 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 265951 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/24/7242403.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_7242403
loop_
_publ_author_name
'Tseng, Tien-Wen'
'Luo, Tzuoo-Tsair'
'Kan, Shou-Ju'
'Nguyen, Doan Duy-An'
_publ_section_title
;
 Auxiliary ligand-modulated trisimidazole-based coordination polymers:
 syntheses, structures and photoluminescence properties
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3434
_journal_page_last               3443
_journal_paper_doi               10.1039/D1CE00068C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C117 H122 N30 O54 S5 Zn5'
_chemical_formula_weight         3299.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-01-13 deposited with the CCDC.	2021-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 131.77(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   56.682(11)
_cell_length_b                   16.357(3)
_cell_length_c                   38.802(8)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.02
_cell_measurement_theta_min      2.19
_cell_volume                     26831(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX-II CCD'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       72
_diffrn_reflns_limit_h_min       -72
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            365263
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.165
_diffrn_reflns_theta_min         0.963
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.9057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       prism
_exptl_crystal_F_000             13568
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.678
_refine_diff_density_min         -1.910
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.000011(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2063
_refine_ls_number_reflns         29721
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0839P)²+191.1966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23580
_reflns_number_total             29721
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00068c2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7242400--7242404.cif.'
_cod_original_cell_volume        26830(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7242403
_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   0.883
_shelx_estimated_absorpt_t_max   0.989
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'
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 0.19277(2) 0.52733(3) 0.75564(2) 0.01326(10) Uani 1 1 d D . . . .
Zn2 Zn 0.39235(2) 0.98545(2) 0.98455(2) 0.01160(10) Uani 1 1 d . . . . .
Zn3 Zn 0.41189(2) 0.55117(3) 0.74537(2) 0.01307(10) Uani 1 1 d . . . . .
Zn4 Zn 0.20231(2) 0.98822(2) 0.50728(2) 0.01074(9) Uani 1 1 d D . . . .
Zn5 Zn 0.000000 1.000000 0.500000 0.01561(13) Uani 1 2 d S . P . .
Zn6 Zn 0.000000 1.43677(4) 0.250000 0.02377(16) Uani 1 2 d S T P . .
S1 S 0.07103(2) 0.56555(6) 0.60722(3) 0.0185(2) Uani 1 1 d . . . . .
S2 S 0.32984(2) 0.55840(5) 0.89738(3) 0.01444(18) Uani 1 1 d . . . . .
S5 S -0.12307(3) 1.42541(7) 0.10480(4) 0.0272(2) Uani 1 1 d . . . . .
C1 C 0.28826(9) 0.4437(2) 0.82802(12) 0.0150(7) Uani 1 1 d . . . . .
C2 C 0.31796(9) 0.4798(2) 0.85683(13) 0.0155(7) Uani 1 1 d . . . . .
C3 C 0.34106(9) 0.4558(2) 0.85569(13) 0.0172(7) Uani 1 1 d . . . . .
H3 H 0.360734 0.481220 0.874704 0.021 Uiso 1 1 calc R U . . .
C4 C 0.33446(9) 0.3937(2) 0.82597(13) 0.0166(7) Uani 1 1 d . . . . .
C5 C 0.30483(9) 0.3566(2) 0.79714(13) 0.0190(8) Uani 1 1 d . . . . .
H5 H 0.300482 0.314652 0.777427 0.023 Uiso 1 1 calc R U . . .
C6 C 0.28196(9) 0.3819(2) 0.79776(13) 0.0181(8) Uani 1 1 d . . . . .
H6 H 0.262054 0.357756 0.777843 0.022 Uiso 1 1 calc R U . . .
C7 C 0.26122(9) 0.4657(2) 0.82559(12) 0.0158(7) Uani 1 1 d . . . . .
C8 C 0.35975(10) 0.3681(2) 0.82577(13) 0.0198(8) Uani 1 1 d D . . . .
C9 C 0.09306(9) 0.4682(3) 0.68179(13) 0.0213(8) Uani 1 1 d . . . . .
C10 C 0.06746(9) 0.5095(2) 0.64283(13) 0.0173(8) Uani 1 1 d . . . . .
C11 C 0.03849(9) 0.5117(2) 0.63181(13) 0.0186(8) Uani 1 1 d . . . . .
H11 H 0.021369 0.538648 0.605293 0.022 Uiso 1 1 calc R U . . .
C12 C 0.03517(9) 0.4736(3) 0.66038(13) 0.0201(8) Uani 1 1 d . . . . .
C13 C 0.06061(10) 0.4327(3) 0.69950(14) 0.0305(11) Uani 1 1 d . . . . .
H13 H 0.058523 0.407480 0.718847 0.037 Uiso 1 1 calc R U . . .
C14 C 0.08922(10) 0.4292(3) 0.70989(15) 0.0317(11) Uani 1 1 d . . . . .
H14 H 0.106071 0.400528 0.735854 0.038 Uiso 1 1 calc R U . . .
C15 C 0.12562(9) 0.4611(3) 0.69710(13) 0.0220(8) Uani 1 1 d . . . . .
C16 C 0.00397(9) 0.4767(3) 0.64816(14) 0.0223(8) Uani 1 1 d D . . . .
C17 C 0.50454(9) 0.4569(2) 0.82631(13) 0.0165(7) Uani 1 1 d . . . . .
C18 C 0.52992(10) 0.5066(3) 0.86082(14) 0.0211(8) Uani 1 1 d . . . . .
C19 C 0.55831(9) 0.5024(3) 0.87064(14) 0.0201(8) Uani 1 1 d . . . . .
H19 H 0.575191 0.534927 0.893985 0.024 Uiso 1 1 calc R U . . .
C20 C 0.56195(9) 0.4502(2) 0.84614(13) 0.0170(8) Uani 1 1 d . . . . .
C21 C 0.53723(9) 0.3969(3) 0.81367(14) 0.0249(9) Uani 1 1 d . . . . .
H21 H 0.539686 0.359616 0.798188 0.030 Uiso 1 1 calc R U . . .
C22 C 0.50915(9) 0.3997(3) 0.80458(14) 0.0243(9) Uani 1 1 d . . . . .
H22 H 0.493097 0.362886 0.783663 0.029 Uiso 1 1 calc R U . . .
C23 C 0.47103(9) 0.4626(2) 0.80750(13) 0.0179(8) Uani 1 1 d . . . . .
C24 C 0.59215(9) 0.4529(2) 0.85567(13) 0.0154(7) Uani 1 1 d D . . . .
C25 C 0.32402(9) 0.4315(2) 0.67744(12) 0.0139(7) Uani 1 1 d . . . . .
C26 C 0.29565(9) 0.4746(2) 0.65083(13) 0.0148(7) Uani 1 1 d . . . . .
C27 C 0.27120(9) 0.4493(2) 0.64851(13) 0.0171(8) Uani 1 1 d . . . . .
H27 H 0.252434 0.478856 0.630987 0.021 Uiso 1 1 calc R U . . .
C28 C 0.27465(9) 0.3801(2) 0.67214(12) 0.0152(7) Uani 1 1 d . . . . .
C29 C 0.30264(9) 0.3356(2) 0.69796(12) 0.0150(7) Uani 1 1 d . . . . .
H29 H 0.304942 0.288614 0.713447 0.018 Uiso 1 1 calc R U . . .
C30 C 0.32711(9) 0.3614(2) 0.70061(13) 0.0164(7) Uani 1 1 d . . . . .
H30 H 0.345821 0.331537 0.718060 0.020 Uiso 1 1 calc R U . . .
C31 C 0.35322(9) 0.4547(2) 0.68491(13) 0.0153(7) Uani 1 1 d . . . . .
C32 C 0.24812(9) 0.3566(2) 0.66968(13) 0.0171(8) Uani 1 1 d D . . . .
C33 C -0.08873(10) 1.5543(2) 0.16761(14) 0.0218(8) Uani 1 1 d . . . . .
C34 C -0.11693(10) 1.5096(2) 0.13867(13) 0.0199(8) Uani 1 1 d . . . . .
C35 C -0.14232(10) 1.5295(2) 0.13543(14) 0.0216(8) Uani 1 1 d . . . . .
H35 H -0.160857 1.498995 0.116217 0.026 Uiso 1 1 calc R U . . .
C36 C -0.14028(11) 1.5937(3) 0.16031(14) 0.0251(9) Uani 1 1 d . . . . .
C37 C -0.11304(11) 1.6412(3) 0.18753(14) 0.0283(10) Uani 1 1 d . . . . .
H37 H -0.111798 1.686028 0.203436 0.034 Uiso 1 1 calc R U . . .
C38 C -0.08761(11) 1.6219(3) 0.19103(14) 0.0267(9) Uani 1 1 d . . . . .
H38 H -0.069536 1.654239 0.209199 0.032 Uiso 1 1 calc R U . . .
C39 C -0.05814(10) 1.5309(3) 0.17959(14) 0.0251(9) Uani 1 1 d . . . . .
C40 C -0.16838(13) 1.6067(3) 0.15714(15) 0.0320(11) Uani 1 1 d . . . . .
C41 C 0.24548(8) 0.7301(2) 0.90187(12) 0.0112(7) Uani 1 1 d . . . . .
C42 C 0.27397(8) 0.7424(2) 0.91200(12) 0.0118(7) Uani 1 1 d . . . . .
H42 H 0.278324 0.713724 0.896089 0.014 Uiso 1 1 calc R U . . .
C43 C 0.29554(8) 0.7978(2) 0.94609(12) 0.0117(7) Uani 1 1 d . . . . .
C44 C 0.29027(8) 0.8396(2) 0.97147(12) 0.0121(7) Uani 1 1 d . . . . .
H44 H 0.305077 0.876432 0.994433 0.015 Uiso 1 1 calc R U . . .
C45 C 0.26210(8) 0.8247(2) 0.96150(12) 0.0117(7) Uani 1 1 d . . . . .
C46 C 0.23947(8) 0.7709(2) 0.92679(12) 0.0116(7) Uani 1 1 d . . . . .
H46 H 0.220644 0.762395 0.920332 0.014 Uiso 1 1 calc R U . . .
C47 C 0.22580(8) 0.6316(2) 0.83884(12) 0.0122(7) Uani 1 1 d . . . . .
H47 H 0.244413 0.627369 0.844306 0.015 Uiso 1 1 calc R U . . .
C48 C 0.19129(8) 0.6675(2) 0.84528(13) 0.0155(7) Uani 1 1 d . . . . .
H48 H 0.181757 0.691252 0.855135 0.019 Uiso 1 1 calc R U . . .
C49 C 0.17770(8) 0.6163(2) 0.80911(13) 0.0160(7) Uani 1 1 d . . . . .
H49 H 0.156829 0.598369 0.789716 0.019 Uiso 1 1 calc R U . . .
C50 C 0.33909(8) 0.8873(2) 0.96861(13) 0.0139(7) Uani 1 1 d . . . . .
H50 H 0.334619 0.931166 0.978702 0.017 Uiso 1 1 calc R U . . .
C51 C 0.33670(9) 0.7660(2) 0.94158(13) 0.0162(7) Uani 1 1 d . . . . .
H51 H 0.330776 0.713104 0.929917 0.019 Uiso 1 1 calc R U . . .
C52 C 0.36028(9) 0.8112(2) 0.95021(13) 0.0160(7) Uani 1 1 d . . . . .
H52 H 0.373592 0.793638 0.945575 0.019 Uiso 1 1 calc R U . . .
C53 C 0.22970(8) 0.8964(2) 0.97414(13) 0.0135(7) Uani 1 1 d . . . . .
H53 H 0.210399 0.892224 0.943997 0.016 Uiso 1 1 calc R U . . .
C54 C 0.28049(8) 0.8847(2) 1.03537(12) 0.0138(7) Uani 1 1 d . . . . .
H54 H 0.301909 0.872164 1.054792 0.017 Uiso 1 1 calc R U . . .
C55 C 0.26576(8) 0.9257(2) 1.04660(13) 0.0134(7) Uani 1 1 d . . . . .
H55 H 0.275591 0.945617 1.075884 0.016 Uiso 1 1 calc R U . . .
C56 C 0.14986(8) 0.7289(2) 0.61103(12) 0.0138(7) Uani 1 1 d . . . . .
C57 C 0.15980(8) 0.7625(2) 0.58944(12) 0.0137(7) Uani 1 1 d . . . . .
H57 H 0.179480 0.749382 0.599388 0.016 Uiso 1 1 calc R U . . .
C58 C 0.13968(8) 0.8157(2) 0.55289(12) 0.0128(7) Uani 1 1 d . . . . .
C59 C 0.11043(8) 0.8373(2) 0.53762(12) 0.0138(7) Uani 1 1 d . . . . .
H59 H 0.097459 0.874445 0.513583 0.017 Uiso 1 1 calc R U . . .
C60 C 0.10115(8) 0.8019(2) 0.55938(12) 0.0123(7) Uani 1 1 d . . . . .
C61 C 0.12017(8) 0.7470(2) 0.59550(12) 0.0141(7) Uani 1 1 d . . . . .
H61 H 0.113219 0.722752 0.609054 0.017 Uiso 1 1 calc R U . . .
C62 C 0.16389(8) 0.6355(2) 0.67296(12) 0.0135(7) Uani 1 1 d . . . . .
H62 H 0.144245 0.635467 0.664620 0.016 Uiso 1 1 calc R U . . .
C63 C 0.21303(9) 0.6118(3) 0.70874(14) 0.0219(8) Uani 1 1 d . . . . .
H63 H 0.233559 0.591684 0.730191 0.026 Uiso 1 1 calc R U . . .
C64 C 0.20222(9) 0.6611(3) 0.67322(14) 0.0194(8) Uani 1 1 d . . . . .
H64 H 0.213614 0.680870 0.665582 0.023 Uiso 1 1 calc R U . . .
C65 C 0.17490(8) 0.8829(2) 0.54353(13) 0.0130(7) Uani 1 1 d . . . . .
H65 H 0.192934 0.888106 0.574634 0.016 Uiso 1 1 calc R U . . .
C66 C 0.14202(9) 0.8905(2) 0.46915(13) 0.0150(7) Uani 1 1 d . . . . .
H66 H 0.133623 0.902212 0.439386 0.018 Uiso 1 1 calc R U . . .
C67 C 0.12622(8) 0.8524(2) 0.47958(12) 0.0151(7) Uani 1 1 d . . . . .
H67 H 0.105429 0.833841 0.459020 0.018 Uiso 1 1 calc R U . . .
C68 C 0.05758(9) 0.8978(2) 0.52951(13) 0.0175(8) Uani 1 1 d . . . . .
H68 H 0.066465 0.942929 0.527278 0.021 Uiso 1 1 calc R U . . .
C69 C 0.02591(9) 0.8203(3) 0.52661(15) 0.0223(8) Uani 1 1 d . . . . .
H69 H 0.008269 0.802261 0.521581 0.027 Uiso 1 1 calc R U . . .
C70 C 0.05085(9) 0.7733(3) 0.54250(15) 0.0221(8) Uani 1 1 d . . . . .
H70 H 0.053781 0.718431 0.550733 0.027 Uiso 1 1 calc R U . . .
C71 C 0.45915(9) 0.8336(2) 0.94322(13) 0.0146(7) Uani 1 1 d . . . . .
C72 C 0.43867(8) 0.7900(2) 0.90248(13) 0.0167(7) Uani 1 1 d . . . . .
H72 H 0.418571 0.775811 0.890627 0.020 Uiso 1 1 calc R U . . .
C73 C 0.44888(9) 0.7679(2) 0.87978(13) 0.0173(8) Uani 1 1 d . . . . .
C74 C 0.47879(9) 0.7879(2) 0.89711(13) 0.0173(8) Uani 1 1 d . . . . .
H74 H 0.485355 0.772880 0.881524 0.021 Uiso 1 1 calc R U . . .
C75 C 0.49878(8) 0.8311(2) 0.93845(13) 0.0140(7) Uani 1 1 d . . . . .
C76 C 0.48926(9) 0.8555(2) 0.96183(13) 0.0148(7) Uani 1 1 d . . . . .
H76 H 0.502635 0.885550 0.989050 0.018 Uiso 1 1 calc R U . . .
C77 C 0.42240(8) 0.8882(2) 0.95172(13) 0.0143(7) Uani 1 1 d . . . . .
H77 H 0.405444 0.898659 0.920595 0.017 Uiso 1 1 calc R U . . .
C78 C 0.45184(9) 0.8786(2) 1.02559(13) 0.0170(7) Uani 1 1 d . . . . .
H78 H 0.458606 0.881626 1.054949 0.020 Uiso 1 1 calc R U . . .
C79 C 0.46917(9) 0.8484(2) 1.01612(13) 0.0185(8) Uani 1 1 d . . . . .
H79 H 0.489644 0.827733 1.037099 0.022 Uiso 1 1 calc R U . . .
C80 C 0.43704(9) 0.6624(2) 0.82451(13) 0.0170(8) Uani 1 1 d . . . . .
H80 H 0.457657 0.643749 0.841732 0.020 Uiso 1 1 calc R U . . .
C81 C 0.38628(10) 0.6783(3) 0.76987(16) 0.0293(10) Uani 1 1 d . . . . .
H81 H 0.365583 0.671657 0.742101 0.035 Uiso 1 1 calc R U . . .
C82 C 0.39589(9) 0.7328(3) 0.80311(15) 0.0284(10) Uani 1 1 d . . . . .
H82 H 0.383316 0.769683 0.802881 0.034 Uiso 1 1 calc R U . . .
C83 C 0.54678(8) 0.9191(2) 0.98090(13) 0.0146(7) Uani 1 1 d . . . . .
H83 H 0.539565 0.961946 0.987560 0.018 Uiso 1 1 calc R U . . .
C84 C 0.54835(9) 0.8022(2) 0.95414(14) 0.0186(8) Uani 1 1 d . . . . .
H84 H 0.543038 0.751671 0.939635 0.022 Uiso 1 1 calc R U . . .
C85 C 0.57582(9) 0.8438(2) 0.97650(14) 0.0185(8) Uani 1 1 d . . . . .
H85 H 0.592904 0.825452 0.980148 0.022 Uiso 1 1 calc R U . . .
C86 C 0.35250(8) 0.7453(2) 0.59464(12) 0.0123(7) Uani 1 1 d . . . . .
C87 C 0.32447(8) 0.7547(2) 0.58570(12) 0.0132(7) Uani 1 1 d . . . . .
H87 H 0.321455 0.727518 0.603567 0.016 Uiso 1 1 calc R U . . .
C88 C 0.30108(8) 0.8051(2) 0.54972(13) 0.0129(7) Uani 1 1 d . . . . .
C89 C 0.30461(8) 0.8445(2) 0.52161(13) 0.0138(7) Uani 1 1 d . . . . .
H89 H 0.288511 0.876667 0.496818 0.017 Uiso 1 1 calc R U . . .
C90 C 0.33303(8) 0.8341(2) 0.53193(13) 0.0133(7) Uani 1 1 d . . . . .
C91 C 0.35727(8) 0.7856(2) 0.56829(12) 0.0133(7) Uani 1 1 d . . . . .
H91 H 0.376229 0.780171 0.574806 0.016 Uiso 1 1 calc R U . . .
C92 C 0.37461(8) 0.6474(2) 0.65861(12) 0.0142(7) Uani 1 1 d . . . . .
H92 H 0.356156 0.639801 0.653300 0.017 Uiso 1 1 calc R U . . .
C93 C 0.42314(9) 0.6399(2) 0.68835(13) 0.0174(8) Uani 1 1 d . . . . .
H93 H 0.444374 0.625328 0.707835 0.021 Uiso 1 1 calc R U . . .
C94 C 0.40820(9) 0.6903(2) 0.65154(13) 0.0175(8) Uani 1 1 d . . . . .
H94 H 0.417004 0.716503 0.641116 0.021 Uiso 1 1 calc R U . . .
C95 C 0.25448(8) 0.8863(2) 0.52203(12) 0.0125(7) Uani 1 1 d . . . . .
H95 H 0.255980 0.925292 0.506123 0.015 Uiso 1 1 calc R U . . .
C96 C 0.23937(9) 0.8206(2) 0.55234(13) 0.0160(7) Uani 1 1 d . . . . .
H96 H 0.228081 0.806146 0.561013 0.019 Uiso 1 1 calc R U . . .
C97 C 0.26379(9) 0.7774(2) 0.56282(14) 0.0171(8) Uani 1 1 d . . . . .
H97 H 0.272375 0.729243 0.579808 0.021 Uiso 1 1 calc R U . . .
C98 C 0.36433(9) 0.9056(2) 0.51725(13) 0.0146(7) Uani 1 1 d . . . . .
H98 H 0.383291 0.907195 0.547844 0.017 Uiso 1 1 calc R U . . .
C99 C 0.31434(9) 0.8829(2) 0.45558(13) 0.0165(7) Uani 1 1 d . . . . .
H99 H 0.293238 0.867040 0.436151 0.020 Uiso 1 1 calc R U . . .
C100 C 0.32896(9) 0.9205(2) 0.44331(13) 0.0164(7) Uani 1 1 d . . . . .
H100 H 0.319338 0.934534 0.413217 0.020 Uiso 1 1 calc R U . . .
C101 C 0.09870(8) 1.1781(2) 0.44664(13) 0.0139(7) Uani 1 1 d . . . . .
C102 C 0.09274(8) 1.1480(2) 0.47356(13) 0.0146(7) Uani 1 1 d . . . . .
H102 H 0.107721 1.116904 0.499796 0.017 Uiso 1 1 calc R U . . .
C103 C 0.06381(9) 1.1658(2) 0.46016(13) 0.0152(7) Uani 1 1 d . . . . .
C104 C 0.04085(9) 1.2113(2) 0.42125(13) 0.0167(7) Uani 1 1 d . . . . .
H104 H 0.021487 1.221834 0.412870 0.020 Uiso 1 1 calc R U . . .
C105 C 0.04755(9) 1.2406(2) 0.39513(13) 0.0185(8) Uani 1 1 d . . . . .
C106 C 0.07636(9) 1.2245(2) 0.40725(13) 0.0165(7) Uani 1 1 d . . . . .
H106 H 0.080606 1.244321 0.389398 0.020 Uiso 1 1 calc R U . . .
C107 C 0.14535(8) 1.0900(2) 0.48129(12) 0.0134(7) Uani 1 1 d . . . . .
H107 H 0.140095 1.048954 0.491725 0.016 Uiso 1 1 calc R U . . .
C108 C 0.16953(9) 1.1612(2) 0.46636(13) 0.0165(7) Uani 1 1 d . . . . .
H108 H 0.184630 1.177653 0.465076 0.020 Uiso 1 1 calc R U . . .
C109 C 0.14314(9) 1.2040(2) 0.44883(13) 0.0171(8) Uani 1 1 d . . . . .
H109 H 0.136693 1.253713 0.433315 0.021 Uiso 1 1 calc R U . . .
C110 C 0.03070(9) 1.0992(2) 0.47197(14) 0.0190(8) Uani 1 1 d . . . . .
H110 H 0.013188 1.090865 0.440850 0.023 Uiso 1 1 calc R U . . .
C111 C 0.06224(9) 1.1004(3) 0.54630(14) 0.0207(8) Uani 1 1 d . . . . .
H111 H 0.070038 1.092914 0.576074 0.025 Uiso 1 1 calc R U . . .
C112 C 0.07824(10) 1.1360(3) 0.53567(14) 0.0229(9) Uani 1 1 d . . . . .
H112 H 0.098804 1.156121 0.556171 0.027 Uiso 1 1 calc R U . . .
C113 C 0.02940(9) 1.3358(3) 0.33218(13) 0.0201(8) Uani 1 1 d . . . . .
H113 H 0.049184 1.345319 0.341750 0.024 Uiso 1 1 calc R U . . .
C114 C -0.02068(11) 1.3403(3) 0.29388(17) 0.0378(12) Uani 1 1 d . . . . .
H114 H -0.041950 1.354413 0.271746 0.045 Uiso 1 1 calc R U . . .
C115 C -0.00796(10) 1.2895(3) 0.33016(18) 0.0398(13) Uani 1 1 d . . . . .
H115 H -0.018629 1.261770 0.337181 0.048 Uiso 1 1 calc R U . . .
C116 C 0.17561(19) 0.1405(12) 0.7188(3) 0.193(9) Uani 1 1 d . . . . .
H11A H 0.164484 0.131451 0.686424 0.232 Uiso 1 1 calc R U . . .
H11B H 0.169809 0.192795 0.723052 0.232 Uiso 1 1 calc R U . . .
C117 C 0.1725(3) 0.0675(7) 0.7417(3) 0.131(5) Uani 1 1 d . . . . .
H11C H 0.150725 0.061145 0.727062 0.196 Uiso 1 1 calc R U . . .
H11D H 0.179789 0.018142 0.737993 0.196 Uiso 1 1 calc R U . . .
H11E H 0.185021 0.078407 0.773978 0.196 Uiso 1 1 calc R U . . .
O1 O 0.24188(6) 0.51642(17) 0.79517(9) 0.0191(6) Uani 1 1 d . . . . .
O2 O 0.25942(7) 0.42732(18) 0.85178(10) 0.0216(6) Uani 1 1 d . . . . .
O3 O 0.38410(8) 0.4070(2) 0.84543(12) 0.0344(8) Uani 1 1 d D . . . .
O4 O 0.35281(7) 0.29965(18) 0.80278(10) 0.0232(6) Uani 1 1 d D . . . .
O5 O 0.30244(6) 0.57897(17) 0.89187(10) 0.0202(6) Uani 1 1 d . . . . .
O6 O 0.35615(7) 0.52481(18) 0.94233(9) 0.0219(6) Uani 1 1 d . . . . .
O7 O 0.33953(7) 0.62690(17) 0.88511(10) 0.0224(6) Uani 1 1 d . . . . .
O8 O 0.14412(6) 0.51962(18) 0.71946(9) 0.0198(6) Uani 1 1 d . . . . .
O9 O 0.13138(7) 0.3945(2) 0.68810(11) 0.0299(7) Uani 1 1 d . . . . .
O10 O -0.01871(7) 0.5107(2) 0.61382(11) 0.0349(8) Uani 1 1 d D . . . .
O11 O 0.00350(7) 0.4394(2) 0.67778(11) 0.0311(7) Uani 1 1 d . . . . .
O12 O 0.09716(7) 0.53033(19) 0.61360(10) 0.0230(6) Uani 1 1 d . . . . .
O13 O 0.04100(7) 0.5597(2) 0.56106(11) 0.0329(8) Uani 1 1 d . . . . .
O14 O 0.07856(9) 0.64918(19) 0.62571(12) 0.0353(8) Uani 1 1 d . . . . .
O15 O 0.45604(6) 0.52400(18) 0.78127(9) 0.0199(6) Uani 1 1 d . . . . .
O16 O 0.46020(7) 0.40718(19) 0.81511(11) 0.0286(7) Uani 1 1 d . . . . .
O17 O 0.59143(7) 0.41337(18) 0.82507(10) 0.0203(6) Uani 1 1 d D . . . .
O18 O 0.61521(6) 0.48944(18) 0.88791(9) 0.0215(6) Uani 1 1 d . . . . .
S3A S 0.52575(6) 0.58102(18) 0.89034(10) 0.0202(5) Uani 0.734(8) 1 d D . P A 1
O19A O 0.51758(12) 0.6599(3) 0.86624(19) 0.0385(15) Uani 0.734(8) 1 d D . P A 1
O20A O 0.50021(14) 0.5509(8) 0.8869(4) 0.0205(18) Uani 0.734(8) 1 d D . P A 1
O21A O 0.55636(10) 0.5814(4) 0.93659(17) 0.0445(19) Uani 0.734(8) 1 d D . P A 1
S3B S 0.53431(16) 0.5595(4) 0.9061(3) 0.0167(13) Uani 0.266(8) 1 d D . P A 2
O19B O 0.5425(3) 0.6416(6) 0.9021(4) 0.026(2) Uani 0.266(8) 1 d D . P A 2
O20B O 0.5028(5) 0.558(2) 0.8903(14) 0.026(2) Uani 0.266(8) 1 d D . P A 2
O21B O 0.5582(3) 0.5238(7) 0.9510(4) 0.026(2) Uani 0.266(8) 1 d D . P A 2
O22 O 0.37496(7) 0.48878(19) 0.72316(10) 0.0245(6) Uani 1 1 d . . . . .
O23 O 0.35463(6) 0.43350(17) 0.65551(9) 0.0192(6) Uani 1 1 d . . . . .
O24 O 0.25208(7) 0.28713(18) 0.68970(10) 0.0240(6) Uani 1 1 d D . . . .
O25 O 0.22465(7) 0.4000(2) 0.64979(11) 0.0307(7) Uani 1 1 d . . . . .
S4A S 0.29039(13) 0.5667(6) 0.6217(2) 0.0147(18) Uani 0.492(3) 1 d D . P B 1
O26A O 0.2611(2) 0.6016(6) 0.6062(3) 0.0285(7) Uani 0.492(3) 1 d D . P B 1
O27A O 0.3184(2) 0.6157(7) 0.6562(3) 0.0285(7) Uani 0.492(3) 1 d D . P B 1
O28A O 0.28802(18) 0.5429(7) 0.5829(3) 0.0285(7) Uani 0.492(3) 1 d D . P B 1
S4B S 0.28789(17) 0.5653(5) 0.6189(3) 0.026(2) Uani 0.492(3) 1 d D . P B 2
O26B O 0.2656(2) 0.6121(6) 0.6154(3) 0.0285(7) Uani 0.508(3) 1 d D . P B 2
O27B O 0.3194(2) 0.6108(7) 0.6503(3) 0.0285(7) Uani 0.508(3) 1 d D . P B 2
O28B O 0.28128(18) 0.5396(6) 0.5785(3) 0.0285(7) Uani 0.508(3) 1 d D . P B 2
O29 O -0.04061(9) 1.4889(2) 0.21534(12) 0.0431(9) Uani 1 1 d . . . . .
O30 O -0.05150(9) 1.5591(3) 0.15697(14) 0.0528(11) Uani 1 1 d . . . . .
O31 O -0.19152(9) 1.5661(2) 0.13408(13) 0.0362(8) Uani 1 1 d . . . . .
O32 O -0.16323(9) 1.6697(2) 0.18354(12) 0.0419(9) Uani 1 1 d D . . . .
O33A O -0.15166(10) 1.4523(3) 0.05575(14) 0.0268(11) Uani 0.705(6) 1 d . . P C
1
O34A O -0.13108(17) 1.3590(4) 0.1180(2) 0.0325(14) Uani 0.705(6) 1 d . . P C 1
O35A O -0.09589(9) 1.4176(3) 0.11009(14) 0.0229(11) Uani 0.705(6) 1 d . . P C 1
O35B O -0.0893(2) 1.3693(6) 0.1458(4) 0.026(3) Uani 0.295(6) 1 d . . P C 2
O33B O -0.1227(3) 1.4421(7) 0.0725(4) 0.032(3) Uani 0.295(6) 1 d . . P C 2
O34B O -0.1461(3) 1.3704(10) 0.0986(5) 0.030(3) Uani 0.295(6) 1 d . . P C 2
O36 O 0.19068(7) 0.40691(18) 0.73737(11) 0.0270(7) Uani 1 1 d D . . . .
O37 O 0.36700(6) 1.01314(17) 0.91278(9) 0.0173(5) Uani 1 1 d D . . . .
O38 O 0.41775(7) 0.96218(19) 1.05646(9) 0.0214(6) Uani 1 1 d D . . . .
O39 O 0.17620(6) 0.96052(17) 0.43631(9) 0.0170(5) Uani 1 1 d D . . . .
O40 O 0.22782(6) 1.02195(17) 0.57802(9) 0.0171(5) Uani 1 1 d D . . . .
O41 O -0.02518(7) 0.97486(18) 0.42757(10) 0.0212(6) Uani 1 1 d D . . . .
O42 O 0.21070(7) 0.3242(2) 0.81573(11) 0.0447(9) Uani 1 1 d D . . . .
O43 O 0.44028(7) 0.40408(19) 0.86397(11) 0.0264(6) Uani 1 1 d D . . . .
O44 O 0.56732(9) 0.7843(3) 0.88949(12) 0.0592(13) Uani 1 1 d D . . . .
O45 O -0.16726(7) 1.2279(2) 0.11349(11) 0.0263(6) Uani 1 1 d D . . . .
O46 O 0.02959(8) 0.7481(2) 0.60987(12) 0.0331(7) Uani 1 1 d D . . . .
O47 O 0.11217(8) 0.7327(2) 0.70813(12) 0.0347(8) Uani 1 1 d D . . . .
O48 O 0.08994(10) 0.7946(3) 0.74572(15) 0.0575(11) Uani 1 1 d D . . . .
O49 O 0.32166(7) 0.90248(19) 0.84632(11) 0.0261(6) Uani 1 1 d D . . . .
O50 O 0.20409(12) 0.2375(3) 0.68070(17) 0.0594(13) Uani 1 1 d D . . . .
O51 O 0.24475(8) 0.1890(3) 0.83723(14) 0.096(2) Uani 1 1 d D . . . .
O52 O 0.58050(16) 0.2389(4) 0.8081(2) 0.0961(19) Uani 1 1 d D . . . .
O53 O 0.21008(17) 0.1284(3) 0.7496(2) 0.217(7) Uani 1 1 d D . . . .
N1 N 0.22234(7) 0.67734(18) 0.86473(10) 0.0111(6) Uani 1 1 d . . . . .
N2 N 0.19919(7) 0.59453(19) 0.80519(10) 0.0134(6) Uani 1 1 d . . . . .
N3 N 0.32335(7) 0.81499(18) 0.95372(10) 0.0114(6) Uani 1 1 d . . . . .
N4 N 0.36150(7) 0.88712(19) 0.96689(11) 0.0134(6) Uani 1 1 d . . . . .
N5 N 0.25713(7) 0.86521(18) 0.98890(10) 0.0125(6) Uani 1 1 d . . . . .
N6 N 0.23378(7) 0.93362(18) 1.00806(10) 0.0130(6) Uani 1 1 d . . . . .
N7 N 0.17080(7) 0.67667(19) 0.65016(10) 0.0138(6) Uani 1 1 d . . . . .
N8 N 0.18907(7) 0.5955(2) 0.70866(11) 0.0161(6) Uani 1 1 d . . . . .
N9 N 0.14758(7) 0.84702(18) 0.52735(10) 0.0125(6) Uani 1 1 d . . . . .
N10 N 0.17238(7) 0.90945(18) 0.50911(11) 0.0126(6) Uani 1 1 d . . . . .
N11 N 0.07115(7) 0.82295(19) 0.54412(10) 0.0137(6) Uani 1 1 d . . . . .
N12 N 0.03012(7) 0.8983(2) 0.51886(11) 0.0175(7) Uani 1 1 d . . . . .
N13 N 0.45006(7) 0.85448(19) 0.96860(11) 0.0139(6) Uani 1 1 d . . . . .
N14 N 0.42265(7) 0.90447(19) 0.98547(11) 0.0136(6) Uani 1 1 d . . . . .
N15 N 0.42840(7) 0.7225(2) 0.83776(11) 0.0193(7) Uani 1 1 d . . . . .
N16 N 0.41223(8) 0.6335(2) 0.78368(12) 0.0202(7) Uani 1 1 d . . . . .
N17 N 0.53000(7) 0.85024(19) 0.95734(11) 0.0145(6) Uani 1 1 d . . . . .
N18 N 0.57482(7) 0.91670(19) 0.99301(11) 0.0142(6) Uani 1 1 d . . . . .
N19 N 0.37696(7) 0.69511(19) 0.63237(10) 0.0125(6) Uani 1 1 d . . . . .
N20 N 0.40208(7) 0.6133(2) 0.69265(11) 0.0151(6) Uani 1 1 d . . . . .
N21 N 0.27344(7) 0.81981(18) 0.54300(10) 0.0125(6) Uani 1 1 d . . . . .
N22 N 0.23363(7) 0.88876(18) 0.52701(10) 0.0131(6) Uani 1 1 d . . . . .
N23 N 0.33719(7) 0.87267(18) 0.50304(11) 0.0133(6) Uani 1 1 d . . . . .
N24 N 0.36042(7) 0.93537(19) 0.48203(11) 0.0154(6) Uani 1 1 d . . . . .
N25 N 0.12779(7) 1.15839(19) 0.45877(10) 0.0130(6) Uani 1 1 d . . . . .
N26 N 0.17083(7) 1.08944(19) 0.48645(11) 0.0135(6) Uani 1 1 d . . . . .
N27 N 0.05769(7) 1.1360(2) 0.48810(11) 0.0172(7) Uani 1 1 d . . . . .
N28 N 0.03248(7) 1.0769(2) 0.50612(11) 0.0176(7) Uani 1 1 d . . . . .
N29 N 0.02431(8) 1.2875(2) 0.35471(12) 0.0212(7) Uani 1 1 d . . . . .
N30 N 0.00284(8) 1.3678(2) 0.29486(12) 0.0246(8) Uani 1 1 d . . . . .
O54 O 0.3631(4) 0.7639(10) 0.8660(5) 0.271(7) Uiso 1 1 d . . . . .
H36A H 0.1715(6) 0.412(9) 0.720(5) 0.407 Uiso 1 1 d D U . . .
H36B H 0.197(4) 0.395(8) 0.763(3) 0.407 Uiso 1 1 d D U . . .
H37A H 0.353(4) 0.977(11) 0.899(6) 0.407 Uiso 1 1 d D U . . .
H37B H 0.371(5) 1.020(14) 0.896(6) 0.407 Uiso 1 1 d D U . . .
H38A H 0.410(5) 0.997(9) 1.061(8) 0.407 Uiso 1 1 d D U . . .
H38B H 0.418(6) 0.922(8) 1.070(7) 0.407 Uiso 1 1 d D U . . .
H39A H 0.162(4) 0.988(9) 0.4148(19) 0.407 Uiso 1 1 d D U . . .
H39B H 0.184(2) 0.940(14) 0.427(2) 0.407 Uiso 1 1 d D U . . .
H40A H 0.238(5) 0.991(12) 0.600(5) 0.407 Uiso 1 1 d D U . . .
H40B H 0.214(4) 1.037(14) 0.578(7) 0.407 Uiso 1 1 d D U . . .
H41A H -0.009(3) 0.965(14) 0.432(7) 0.407 Uiso 1 1 d D U . . .
H41B H -0.038(4) 0.943(12) 0.406(6) 0.407 Uiso 1 1 d D U . . .
H50A H 0.214(5) 0.201(9) 0.700(5) 0.407 Uiso 1 1 d D U . . .
H50B H 0.195(5) 0.211(12) 0.657(4) 0.407 Uiso 1 1 d D U . . .
H45B H -0.159(4) 1.184(6) 0.127(7) 0.407 Uiso 1 1 d D U . . .
H45A H -0.152(4) 1.258(10) 0.134(6) 0.407 Uiso 1 1 d D U . . .
H32A H -0.171(5) 1.704(10) 0.189(7) 0.407 Uiso 1 1 d D U . . .
H48B H 0.089747 0.745008 0.753819 0.407 Uiso 1 1 d D U . . .
H48A H 0.072267 0.815589 0.734152 0.407 Uiso 1 1 d D U . . .
H43A H 0.440(5) 0.421(13) 0.844(6) 0.407 Uiso 1 1 d D U . . .
H43B H 0.450(5) 0.361(8) 0.871(8) 0.407 Uiso 1 1 d D U . . .
H51A H 0.2573(2) 0.2254(5) 0.8545(5) 0.407 Uiso 1 1 d D U . . .
H51B H 0.23257(10) 0.1890(15) 0.84182(19) 0.407 Uiso 1 1 d D U . . .
H46A H 0.038(5) 0.793(6) 0.621(8) 0.407 Uiso 1 1 d D U . . .
H46B H 0.044(4) 0.717(10) 0.629(6) 0.407 Uiso 1 1 d D U . . .
H47B H 0.101(4) 0.743(15) 0.714(7) 0.407 Uiso 1 1 d D U . . .
H47A H 0.098(3) 0.707(13) 0.684(5) 0.407 Uiso 1 1 d D U . . .
H42A H 0.2063(2) 0.3682(3) 0.8203(4) 0.407 Uiso 1 1 d D U . . .
H42B H 0.19927(14) 0.2922(4) 0.8151(3) 0.407 Uiso 1 1 d D U . . .
H49B H 0.312(4) 0.898(16) 0.8187(19) 0.407 Uiso 1 1 d D U . . .
H49A H 0.307(3) 0.897(16) 0.847(7) 0.407 Uiso 1 1 d D U . . .
H52A H 0.588(5) 0.212(14) 0.832(5) 0.407 Uiso 1 1 d D U . . .
H52B H 0.593(4) 0.222(15) 0.804(7) 0.407 Uiso 1 1 d D U . . .
H24D H 0.238(2) 0.269(8) 0.687(7) 0.407 Uiso 1 1 d D U . . .
H44A H 0.539367 0.789083 0.867435 0.407 Uiso 1 1 d D U . . .
H44B H 0.573071 0.843256 0.885525 0.407 Uiso 1 1 d D U . . .
H10D H -0.0371(6) 0.516(5) 0.602(3) 0.407 Uiso 1 1 d D U . . .
H17D H 0.605(3) 0.427(9) 0.824(5) 0.407 Uiso 1 1 d D U . . .
H4D H 0.3689(8) 0.272(4) 0.816(4) 0.407 Uiso 1 1 d D U . . .
H53D H 0.213703 0.086427 0.764101 0.407 Uiso 1 1 d D U . . .
H54A H 0.354383 0.721650 0.867560 0.407 Uiso 1 1 d . U . . .
H54B H 0.350142 0.803885 0.858086 0.407 Uiso 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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'
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
N8 Zn1 N2 113.65(13) . . ?
N8 Zn1 O36 105.51(13) . . ?
N2 Zn1 O36 140.75(13) . . ?
N8 Zn1 O8 97.38(12) . . ?
N2 Zn1 O8 89.58(12) . . ?
O36 Zn1 O8 87.93(12) . . ?
N8 Zn1 O1 89.80(12) . . ?
N2 Zn1 O1 92.30(12) . . ?
O36 Zn1 O1 85.14(12) . . ?
O8 Zn1 O1 171.14(11) . . ?
N4 Zn2 N18 176.34(12) . 5_677 ?
N4 Zn2 N14 90.89(12) . . ?
N18 Zn2 N14 89.17(12) 5_677 . ?
N4 Zn2 O38 88.88(12) . . ?
N18 Zn2 O38 87.46(12) 5_677 . ?
N14 Zn2 O38 91.85(12) . . ?
N4 Zn2 O37 92.58(12) . . ?
N18 Zn2 O37 91.08(12) 5_677 . ?
N14 Zn2 O37 89.34(11) . . ?
O38 Zn2 O37 178.10(11) . . ?
N4 Zn2 N24 87.42(12) . 6_576 ?
N18 Zn2 N24 92.57(12) 5_677 6_576 ?
N14 Zn2 N24 178.11(12) . 6_576 ?
O38 Zn2 N24 88.96(12) . 6_576 ?
O37 Zn2 N24 89.90(11) . 6_576 ?
O15 Zn3 O22 133.89(13) . . ?
O15 Zn3 N16 104.60(13) . . ?
O22 Zn3 N16 99.11(13) . . ?
O15 Zn3 N20 101.40(12) . . ?
O22 Zn3 N20 109.25(13) . . ?
N16 Zn3 N20 106.05(14) . . ?
O39 Zn4 N22 89.85(11) . . ?
O39 Zn4 O40 177.31(11) . . ?
N22 Zn4 O40 92.65(12) . . ?
O39 Zn4 N26 89.42(11) . . ?
N22 Zn4 N26 178.86(12) . . ?
O40 Zn4 N26 88.07(12) . . ?
O39 Zn4 N10 91.77(11) . . ?
N22 Zn4 N10 90.98(11) . . ?
O40 Zn4 N10 89.20(11) . . ?
N26 Zn4 N10 89.91(11) . . ?
O39 Zn4 N6 90.02(11) . 6_575 ?
N22 Zn4 N6 87.99(11) . 6_575 ?
O40 Zn4 N6 89.06(11) . 6_575 ?
N26 Zn4 N6 91.14(11) . 6_575 ?
N10 Zn4 N6 177.93(12) . 6_575 ?
N28 Zn5 N28 180.0 5_576 . ?
N28 Zn5 N12 89.27(12) 5_576 5_576 ?
N28 Zn5 N12 90.73(12) . 5_576 ?
N28 Zn5 N12 90.73(12) 5_576 . ?
N28 Zn5 N12 89.27(12) . . ?
N12 Zn5 N12 180.0 5_576 . ?
N28 Zn5 O41 88.26(12) 5_576 . ?
N28 Zn5 O41 91.74(12) . . ?
N12 Zn5 O41 91.02(12) 5_576 . ?
N12 Zn5 O41 88.98(12) . . ?
N28 Zn5 O41 91.75(12) 5_576 5_576 ?
N28 Zn5 O41 88.26(12) . 5_576 ?
N12 Zn5 O41 88.99(12) 5_576 5_576 ?
N12 Zn5 O41 91.02(12) . 5_576 ?
O41 Zn5 O41 180.0 . 5_576 ?
O29 Zn6 O29 127.4(2) 2 . ?
O29 Zn6 N30 106.12(15) 2 . ?
O29 Zn6 N30 102.98(15) . . ?
O29 Zn6 N30 102.99(15) 2 2 ?
O29 Zn6 N30 106.12(15) . 2 ?
N30 Zn6 N30 110.9(2) . 2 ?
O13 S1 O12 114.54(19) . . ?
O13 S1 O14 112.9(2) . . ?
O12 S1 O14 110.8(2) . . ?
O13 S1 C10 106.36(18) . . ?
O12 S1 C10 107.17(18) . . ?
O14 S1 C10 104.28(18) . . ?
O6 S2 O5 113.90(17) . . ?
O6 S2 O7 111.97(18) . . ?
O5 S2 O7 111.74(17) . . ?
O6 S2 C2 105.66(17) . . ?
O5 S2 C2 107.34(17) . . ?
O7 S2 C2 105.58(17) . . ?
O34A S5 O35A 117.6(3) . . ?
O33B S5 O34B 123.8(8) . . ?
O34A S5 O33A 110.2(4) . . ?
O35A S5 O33A 110.8(2) . . ?
O33B S5 O35B 106.3(6) . . ?
O34B S5 O35B 98.3(7) . . ?
O33B S5 C34 115.6(5) . . ?
O34A S5 C34 106.4(3) . . ?
O35A S5 C34 107.8(2) . . ?
O34B S5 C34 108.2(6) . . ?
O33A S5 C34 102.8(2) . . ?
O35B S5 C34 100.4(4) . . ?
C2 C1 C6 118.5(3) . . ?
C2 C1 C7 125.6(3) . . ?
C6 C1 C7 115.9(3) . . ?
C1 C2 C3 121.0(3) . . ?
C1 C2 S2 124.1(3) . . ?
C3 C2 S2 114.9(3) . . ?
C4 C3 C2 119.6(4) . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 C8 118.7(4) . . ?
C5 C4 C8 121.4(4) . . ?
C6 C5 C4 120.1(4) . . ?
C5 C6 C1 120.9(4) . . ?
O1 C7 O2 127.2(4) . . ?
O1 C7 C1 115.6(3) . . ?
O2 C7 C1 117.1(3) . . ?
O3 C8 O4 124.7(4) . . ?
O3 C8 C4 122.6(4) . . ?
O4 C8 C4 112.7(4) . . ?
C10 C9 C14 118.6(4) . . ?
C10 C9 C15 125.4(4) . . ?
C14 C9 C15 116.0(4) . . ?
C9 C10 C11 120.6(4) . . ?
C9 C10 S1 121.3(3) . . ?
C11 C10 S1 118.0(3) . . ?
C12 C11 C10 120.1(4) . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 C16 120.8(4) . . ?
C11 C12 C16 119.4(4) . . ?
C12 C13 C14 120.0(4) . . ?
C13 C14 C9 120.9(4) . . ?
O8 C15 O9 127.4(4) . . ?
O8 C15 C9 116.9(4) . . ?
O9 C15 C9 115.6(4) . . ?
O10 C16 O11 123.5(4) . . ?
O10 C16 C12 122.1(4) . . ?
O11 C16 C12 114.5(4) . . ?
C22 C17 C18 118.7(4) . . ?
C22 C17 C23 115.4(3) . . ?
C18 C17 C23 125.7(3) . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 S3A 118.8(3) . . ?
C17 C18 S3A 121.1(3) . . ?
C19 C18 S3B 111.8(4) . . ?
C17 C18 S3B 126.3(4) . . ?
C18 C19 C20 121.1(4) . . ?
C19 C20 C21 118.8(4) . . ?
C19 C20 C24 118.7(4) . . ?
C21 C20 C24 122.5(3) . . ?
C22 C21 C20 120.1(4) . . ?
C21 C22 C17 121.0(4) . . ?
O16 C23 O15 126.7(4) . . ?
O16 C23 C17 120.1(4) . . ?
O15 C23 C17 112.9(3) . . ?
O18 C24 O17 122.4(3) . . ?
O18 C24 C20 122.9(3) . . ?
O17 C24 C20 114.7(3) . . ?
C26 C25 C30 118.8(3) . . ?
C26 C25 C31 125.9(3) . . ?
C30 C25 C31 115.3(3) . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 S4A 118.2(4) . . ?
C25 C26 S4A 121.4(3) . . ?
C27 C26 S4B 115.4(4) . . ?
C25 C26 S4B 124.3(4) . . ?
C28 C27 C26 120.4(4) . . ?
C27 C28 C29 119.6(3) . . ?
C27 C28 C32 118.4(3) . . ?
C29 C28 C32 121.9(3) . . ?
C30 C29 C28 120.0(3) . . ?
C29 C30 C25 120.8(4) . . ?
O23 C31 O22 126.3(3) . . ?
O23 C31 C25 118.7(3) . . ?
O22 C31 C25 114.7(3) . . ?
O25 C32 O24 124.1(4) . . ?
O25 C32 C28 121.1(4) . . ?
O24 C32 C28 114.8(3) . . ?
C34 C33 C38 117.7(4) . . ?
C34 C33 C39 125.2(4) . . ?
C38 C33 C39 116.8(4) . . ?
C35 C34 C33 120.5(4) . . ?
C35 C34 S5 115.7(3) . . ?
C33 C34 S5 123.8(3) . . ?
C36 C35 C34 120.9(4) . . ?
C35 C36 C37 119.4(4) . . ?
C35 C36 C40 116.9(4) . . ?
C37 C36 C40 123.7(4) . . ?
C36 C37 C38 120.1(4) . . ?
C37 C38 C33 121.2(4) . . ?
O29 C39 O30 126.6(5) . . ?
O29 C39 C33 112.5(4) . . ?
O30 C39 C33 120.6(4) . . ?
O31 C40 O32 125.2(5) . . ?
O31 C40 C36 123.7(4) . . ?
O32 C40 C36 111.1(5) . . ?
C46 C41 C42 120.5(3) . . ?
C46 C41 N1 120.5(3) . . ?
C42 C41 N1 119.0(3) . . ?
C43 C42 C41 118.8(3) . . ?
C42 C43 C44 122.1(3) . . ?
C42 C43 N3 118.6(3) . . ?
C44 C43 N3 119.2(3) . . ?
C43 C44 C45 117.8(3) . . ?
C46 C45 C44 121.9(3) . . ?
C46 C45 N5 120.1(3) . . ?
C44 C45 N5 118.0(3) . . ?
C45 C46 C41 118.8(3) . . ?
N2 C47 N1 110.6(3) . . ?
C49 C48 N1 106.1(3) . . ?
C48 C49 N2 110.0(3) . . ?
N4 C50 N3 111.1(3) . . ?
C52 C51 N3 105.8(3) . . ?
C51 C52 N4 109.8(3) . . ?
N6 C53 N5 111.3(3) . . ?
C55 C54 N5 105.9(3) . . ?
C54 C55 N6 110.1(3) . . ?
C61 C56 C57 120.8(3) . . ?
C61 C56 N7 119.8(3) . . ?
C57 C56 N7 119.4(3) . . ?
C58 C57 C56 118.4(3) . . ?
C57 C58 C59 122.3(3) . . ?
C57 C58 N9 120.8(3) . . ?
C59 C58 N9 116.8(3) . . ?
C60 C59 C58 117.7(3) . . ?
C59 C60 C61 122.2(3) . . ?
C59 C60 N11 118.7(3) . . ?
C61 C60 N11 119.1(3) . . ?
C60 C61 C56 118.6(3) . . ?
N8 C62 N7 110.4(3) . . ?
C64 C63 N8 109.8(3) . . ?
C63 C64 N7 106.6(3) . . ?
N10 C65 N9 110.7(3) . . ?
C67 C66 N10 110.2(3) . . ?
C66 C67 N9 105.4(3) . . ?
N12 C68 N11 111.1(3) . . ?
C70 C69 N12 110.5(3) . . ?
C69 C70 N11 106.0(4) . . ?
C72 C71 C76 122.2(3) . . ?
C72 C71 N13 120.0(3) . . ?
C76 C71 N13 117.7(3) . . ?
C71 C72 C73 118.2(3) . . ?
C74 C73 C72 121.6(3) . . ?
C74 C73 N15 118.6(3) . . ?
C72 C73 N15 119.7(3) . . ?
C73 C74 C75 118.3(3) . . ?
C76 C75 C74 121.8(3) . . ?
C76 C75 N17 119.3(3) . . ?
C74 C75 N17 118.8(3) . . ?
C71 C76 C75 117.7(3) . . ?
N14 C77 N13 110.9(3) . . ?
C79 C78 N14 110.3(3) . . ?
C78 C79 N13 105.7(3) . . ?
N16 C80 N15 110.6(3) . . ?
C82 C81 N16 109.2(4) . . ?
C81 C82 N15 106.0(4) . . ?
N18 C83 N17 110.5(3) . . ?
C85 C84 N17 105.7(3) . . ?
C84 C85 N18 110.3(3) . . ?
C91 C86 C87 121.1(3) . . ?
C91 C86 N19 119.8(3) . . ?
C87 C86 N19 119.2(3) . . ?
C88 C87 C86 118.9(3) . . ?
C87 C88 C89 121.7(3) . . ?
C87 C88 N21 118.7(3) . . ?
C89 C88 N21 119.5(3) . . ?
C90 C89 C88 117.6(3) . . ?
C89 C90 C91 122.4(3) . . ?
C89 C90 N23 118.9(3) . . ?
C91 C90 N23 118.6(3) . . ?
C86 C91 C90 118.3(3) . . ?
N20 C92 N19 110.7(3) . . ?
C94 C93 N20 109.7(3) . . ?
C93 C94 N19 106.1(3) . . ?
N22 C95 N21 111.5(3) . . ?
C97 C96 N22 110.2(3) . . ?
C96 C97 N21 105.9(3) . . ?
N24 C98 N23 111.3(3) . . ?
C100 C99 N23 105.9(3) . . ?
C99 C100 N24 110.3(3) . . ?
C102 C101 C106 121.4(3) . . ?
C102 C101 N25 118.9(3) . . ?
C106 C101 N25 119.7(3) . . ?
C103 C102 C101 117.8(3) . . ?
C102 C103 C104 122.9(3) . . ?
C102 C103 N27 118.1(3) . . ?
C104 C103 N27 119.0(3) . . ?
C103 C104 C105 117.9(3) . . ?
C104 C105 C106 121.4(4) . . ?
C104 C105 N29 119.3(3) . . ?
C106 C105 N29 119.3(4) . . ?
C105 C106 C101 118.6(3) . . ?
N26 C107 N25 111.3(3) . . ?
C109 C108 N26 110.4(3) . . ?
C108 C109 N25 105.7(3) . . ?
N28 C110 N27 110.8(4) . . ?
C112 C111 N28 109.7(4) . . ?
C111 C112 N27 105.6(3) . . ?
N30 C113 N29 111.4(4) . . ?
C115 C114 N30 109.5(4) . . ?
C114 C115 N29 105.8(4) . . ?
O53 C116 C117 91.6(9) . . ?
C7 O1 Zn1 130.3(3) . . ?
C15 O8 Zn1 129.1(3) . . ?
C23 O15 Zn3 127.7(3) . . ?
O21A S3A O20A 114.6(5) . . ?
O21A S3A O19A 113.2(3) . . ?
O20A S3A O19A 111.5(4) . . ?
O21A S3A C18 103.7(3) . . ?
O20A S3A C18 105.0(7) . . ?
O19A S3A C18 108.0(3) . . ?
O21B S3B O20B 113.8(12) . . ?
O21B S3B O19B 113.1(7) . . ?
O20B S3B O19B 111.3(12) . . ?
O21B S3B C18 112.9(6) . . ?
O20B S3B C18 104(2) . . ?
O19B S3B C18 100.5(6) . . ?
C31 O22 Zn3 132.4(3) . . ?
O26A S4A O27A 114.1(7) . . ?
O26A S4A O28A 112.2(6) . . ?
O27A S4A O28A 112.7(6) . . ?
O26A S4A C26 104.9(7) . . ?
O27A S4A C26 105.2(7) . . ?
O28A S4A C26 106.8(7) . . ?
O26B S4B O28B 120.0(7) . . ?
O26B S4B O27B 108.0(6) . . ?
O28B S4B O27B 109.7(6) . . ?
O26B S4B C26 108.0(7) . . ?
O28B S4B C26 106.5(7) . . ?
O27B S4B C26 103.5(6) . . ?
C39 O29 Zn6 135.9(4) . . ?
C47 N1 C48 106.7(3) . . ?
C47 N1 C41 126.1(3) . . ?
C48 N1 C41 127.0(3) . . ?
C47 N2 C49 106.7(3) . . ?
C47 N2 Zn1 123.8(2) . . ?
C49 N2 Zn1 129.4(2) . . ?
C50 N3 C51 107.2(3) . . ?
C50 N3 C43 125.7(3) . . ?
C51 N3 C43 126.6(3) . . ?
C50 N4 C52 106.1(3) . . ?
C50 N4 Zn2 126.6(2) . . ?
C52 N4 Zn2 127.3(2) . . ?
C53 N5 C54 107.3(3) . . ?
C53 N5 C45 127.0(3) . . ?
C54 N5 C45 125.6(3) . . ?
C53 N6 C55 105.4(3) . . ?
C53 N6 Zn4 131.1(3) . 6_576 ?
C55 N6 Zn4 122.7(2) . 6_576 ?
C62 N7 C64 107.0(3) . . ?
C62 N7 C56 126.3(3) . . ?
C64 N7 C56 126.7(3) . . ?
C62 N8 C63 106.2(3) . . ?
C62 N8 Zn1 127.4(3) . . ?
C63 N8 Zn1 126.3(3) . . ?
C65 N9 C67 107.6(3) . . ?
C65 N9 C58 128.6(3) . . ?
C67 N9 C58 123.6(3) . . ?
C65 N10 C66 106.1(3) . . ?
C65 N10 Zn4 132.0(3) . . ?
C66 N10 Zn4 120.9(2) . . ?
C68 N11 C70 106.9(3) . . ?
C68 N11 C60 125.6(3) . . ?
C70 N11 C60 127.5(3) . . ?
C68 N12 C69 105.5(3) . . ?
C68 N12 Zn5 128.4(3) . . ?
C69 N12 Zn5 125.9(3) . . ?
C77 N13 C79 107.5(3) . . ?
C77 N13 C71 126.9(3) . . ?
C79 N13 C71 125.5(3) . . ?
C77 N14 C78 105.6(3) . . ?
C77 N14 Zn2 128.6(3) . . ?
C78 N14 Zn2 123.4(2) . . ?
C80 N15 C82 107.7(3) . . ?
C80 N15 C73 126.3(3) . . ?
C82 N15 C73 126.0(3) . . ?
C80 N16 C81 106.4(3) . . ?
C80 N16 Zn3 127.5(3) . . ?
C81 N16 Zn3 125.8(3) . . ?
C83 N17 C84 107.6(3) . . ?
C83 N17 C75 126.8(3) . . ?
C84 N17 C75 125.6(3) . . ?
C83 N18 C85 105.9(3) . . ?
C83 N18 Zn2 129.2(3) . 5_677 ?
C85 N18 Zn2 122.8(2) . 5_677 ?
C92 N19 C94 107.0(3) . . ?
C92 N19 C86 125.9(3) . . ?
C94 N19 C86 127.0(3) . . ?
C92 N20 C93 106.5(3) . . ?
C92 N20 Zn3 125.2(3) . . ?
C93 N20 Zn3 127.5(3) . . ?
C95 N21 C97 106.6(3) . . ?
C95 N21 C88 125.4(3) . . ?
C97 N21 C88 127.1(3) . . ?
C95 N22 C96 105.7(3) . . ?
C95 N22 Zn4 125.6(2) . . ?
C96 N22 Zn4 128.2(2) . . ?
C98 N23 C99 107.2(3) . . ?
C98 N23 C90 126.2(3) . . ?
C99 N23 C90 126.6(3) . . ?
C98 N24 C100 105.3(3) . . ?
C98 N24 Zn2 127.7(3) . 6_575 ?
C100 N24 Zn2 125.7(2) . 6_575 ?
C107 N25 C109 107.2(3) . . ?
C107 N25 C101 126.4(3) . . ?
C109 N25 C101 126.4(3) . . ?
C107 N26 C108 105.4(3) . . ?
C107 N26 Zn4 127.6(3) . . ?
C108 N26 Zn4 125.6(2) . . ?
C110 N27 C112 107.8(3) . . ?
C110 N27 C103 125.1(3) . . ?
C112 N27 C103 127.0(3) . . ?
C110 N28 C111 106.0(3) . . ?
C110 N28 Zn5 125.3(3) . . ?
C111 N28 Zn5 127.6(3) . . ?
C113 N29 C115 107.2(3) . . ?
C113 N29 C105 126.2(3) . . ?
C115 N29 C105 126.6(4) . . ?
C113 N30 C114 106.0(4) . . ?
C113 N30 Zn6 123.7(3) . . ?
C114 N30 Zn6 130.2(3) . . ?
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 N8 2.025(3) . ?
Zn1 N2 2.026(3) . ?
Zn1 O36 2.070(3) . ?
Zn1 O8 2.106(3) . ?
Zn1 O1 2.108(3) . ?
Zn2 N4 2.125(3) . ?
Zn2 N18 2.150(3) 5_677 ?
Zn2 N14 2.151(3) . ?
Zn2 O38 2.156(3) . ?
Zn2 O37 2.167(3) . ?
Zn2 N24 2.174(3) 6_576 ?
Zn3 O15 1.938(3) . ?
Zn3 O22 1.940(3) . ?
Zn3 N16 1.997(3) . ?
Zn3 N20 2.002(3) . ?
Zn4 O39 2.133(3) . ?
Zn4 N22 2.138(3) . ?
Zn4 O40 2.154(3) . ?
Zn4 N26 2.158(3) . ?
Zn4 N10 2.169(3) . ?
Zn4 N6 2.178(3) 6_575 ?
Zn5 N28 2.108(3) 5_576 ?
Zn5 N28 2.108(3) . ?
Zn5 N12 2.133(3) 5_576 ?
Zn5 N12 2.133(3) . ?
Zn5 O41 2.182(3) . ?
Zn5 O41 2.182(3) 5_576 ?
Zn6 O29 1.926(4) 2 ?
Zn6 O29 1.926(4) . ?
Zn6 N30 1.989(4) . ?
Zn6 N30 1.989(4) 2 ?
S1 O13 1.433(3) . ?
S1 O12 1.449(3) . ?
S1 O14 1.470(3) . ?
S1 C10 1.778(4) . ?
S2 O6 1.450(3) . ?
S2 O5 1.459(3) . ?
S2 O7 1.460(3) . ?
S2 C2 1.780(4) . ?
S5 O33B 1.296(10) . ?
S5 O34A 1.399(6) . ?
S5 O35A 1.418(4) . ?
S5 O34B 1.469(15) . ?
S5 O33A 1.527(4) . ?
S5 O35B 1.726(10) . ?
S5 C34 1.770(4) . ?
C1 C2 1.388(5) . ?
C1 C6 1.403(5) . ?
C1 C7 1.515(5) . ?
C2 C3 1.396(5) . ?
C3 C4 1.389(5) . ?
C4 C5 1.391(6) . ?
C4 C8 1.498(5) . ?
C5 C6 1.377(5) . ?
C7 O1 1.249(5) . ?
C7 O2 1.255(5) . ?
C8 O3 1.221(5) . ?
C8 O4 1.317(5) . ?
C9 C10 1.387(6) . ?
C9 C14 1.400(6) . ?
C9 C15 1.521(5) . ?
C10 C11 1.394(5) . ?
C11 C12 1.390(5) . ?
C12 C13 1.384(6) . ?
C12 C16 1.496(5) . ?
C13 C14 1.388(6) . ?
C15 O8 1.248(5) . ?
C15 O9 1.252(5) . ?
C16 O10 1.206(5) . ?
C16 O11 1.318(5) . ?
C17 C22 1.396(5) . ?
C17 C18 1.400(6) . ?
C17 C23 1.517(5) . ?
C18 C19 1.386(5) . ?
C18 S3A 1.792(4) . ?
C18 S3B 1.822(7) . ?
C19 C20 1.391(5) . ?
C20 C21 1.399(6) . ?
C20 C24 1.491(5) . ?
C21 C22 1.382(6) . ?
C23 O16 1.236(5) . ?
C23 O15 1.270(5) . ?
C24 O18 1.205(5) . ?
C24 O17 1.328(4) . ?
C25 C26 1.392(5) . ?
C25 C30 1.394(5) . ?
C25 C31 1.526(5) . ?
C26 C27 1.391(5) . ?
C26 S4A 1.784(11) . ?
C26 S4B 1.790(10) . ?
C27 C28 1.385(5) . ?
C28 C29 1.390(5) . ?
C28 C32 1.492(5) . ?
C29 C30 1.387(5) . ?
C31 O23 1.245(5) . ?
C31 O22 1.263(5) . ?
C32 O25 1.225(5) . ?
C32 O24 1.309(5) . ?
C33 C34 1.400(6) . ?
C33 C38 1.406(6) . ?
C33 C39 1.515(6) . ?
C34 C35 1.397(6) . ?
C35 C36 1.379(6) . ?
C36 C37 1.389(7) . ?
C36 C40 1.528(7) . ?
C37 C38 1.391(7) . ?
C39 O29 1.244(5) . ?
C39 O30 1.251(6) . ?
C40 O31 1.183(6) . ?
C40 O32 1.341(6) . ?
C41 C46 1.391(5) . ?
C41 C42 1.399(5) . ?
C41 N1 1.423(4) . ?
C42 C43 1.383(5) . ?
C43 C44 1.385(5) . ?
C43 N3 1.425(4) . ?
C44 C45 1.391(5) . ?
C45 C46 1.389(5) . ?
C45 N5 1.432(4) . ?
C47 N2 1.313(5) . ?
C47 N1 1.368(4) . ?
C48 C49 1.350(5) . ?
C48 N1 1.387(4) . ?
C49 N2 1.372(5) . ?
C50 N4 1.316(5) . ?
C50 N3 1.357(5) . ?
C51 C52 1.360(5) . ?
C51 N3 1.382(4) . ?
C52 N4 1.380(5) . ?
C53 N6 1.323(5) . ?
C53 N5 1.348(5) . ?
C54 C55 1.349(5) . ?
C54 N5 1.388(5) . ?
C55 N6 1.388(5) . ?
C56 C61 1.390(5) . ?
C56 C57 1.397(5) . ?
C56 N7 1.429(5) . ?
C57 C58 1.383(5) . ?
C58 C59 1.385(5) . ?
C58 N9 1.427(4) . ?
C59 C60 1.384(5) . ?
C60 C61 1.386(5) . ?
C60 N11 1.421(4) . ?
C62 N8 1.323(5) . ?
C62 N7 1.361(5) . ?
C63 C64 1.341(5) . ?
C63 N8 1.382(5) . ?
C64 N7 1.384(5) . ?
C65 N10 1.318(5) . ?
C65 N9 1.357(5) . ?
C66 C67 1.355(5) . ?
C66 N10 1.381(5) . ?
C67 N9 1.385(5) . ?
C68 N12 1.318(5) . ?
C68 N11 1.353(5) . ?
C69 C70 1.345(6) . ?
C69 N12 1.368(5) . ?
C70 N11 1.375(5) . ?
C71 C72 1.383(5) . ?
C71 C76 1.386(5) . ?
C71 N13 1.424(5) . ?
C72 C73 1.386(5) . ?
C73 C74 1.384(5) . ?
C73 N15 1.427(5) . ?
C74 C75 1.391(5) . ?
C75 C76 1.387(5) . ?
C75 N17 1.428(4) . ?
C77 N14 1.327(5) . ?
C77 N13 1.350(5) . ?
C78 C79 1.351(5) . ?
C78 N14 1.381(5) . ?
C79 N13 1.386(5) . ?
C80 N16 1.320(5) . ?
C80 N15 1.344(5) . ?
C81 C82 1.348(6) . ?
C81 N16 1.391(5) . ?
C82 N15 1.389(5) . ?
C83 N18 1.324(5) . ?
C83 N17 1.361(5) . ?
C84 C85 1.356(5) . ?
C84 N17 1.374(5) . ?
C85 N18 1.373(5) . ?
C86 C91 1.386(5) . ?
C86 C87 1.391(5) . ?
C86 N19 1.427(5) . ?
C87 C88 1.386(5) . ?
C88 C89 1.391(5) . ?
C88 N21 1.427(4) . ?
C89 C90 1.388(5) . ?
C90 C91 1.388(5) . ?
C90 N23 1.436(5) . ?
C92 N20 1.319(5) . ?
C92 N19 1.358(5) . ?
C93 C94 1.351(5) . ?
C93 N20 1.381(5) . ?
C94 N19 1.393(4) . ?
C95 N22 1.320(4) . ?
C95 N21 1.354(5) . ?
C96 C97 1.353(5) . ?
C96 N22 1.375(5) . ?
C97 N21 1.390(5) . ?
C98 N24 1.323(5) . ?
C98 N23 1.353(5) . ?
C99 C100 1.348(5) . ?
C99 N23 1.385(5) . ?
C100 N24 1.388(5) . ?
C101 C102 1.385(5) . ?
C101 C106 1.391(5) . ?
C101 N25 1.418(4) . ?
C102 C103 1.381(5) . ?
C103 C104 1.381(5) . ?
C103 N27 1.426(5) . ?
C104 C105 1.383(5) . ?
C105 C106 1.391(5) . ?
C105 N29 1.425(5) . ?
C107 N26 1.320(5) . ?
C107 N25 1.359(5) . ?
C108 C109 1.355(5) . ?
C108 N26 1.383(5) . ?
C109 N25 1.382(5) . ?
C110 N28 1.312(5) . ?
C110 N27 1.349(5) . ?
C111 C112 1.352(6) . ?
C111 N28 1.386(5) . ?
C112 N27 1.378(5) . ?
C113 N30 1.316(5) . ?
C113 N29 1.344(5) . ?
C114 C115 1.356(7) . ?
C114 N30 1.384(6) . ?
C115 N29 1.391(5) . ?
C116 O53 1.474(10) . ?
C116 C117 1.567(18) . ?
S3A O21A 1.443(5) . ?
S3A O20A 1.448(6) . ?
S3A O19A 1.476(5) . ?
S3B O21B 1.437(12) . ?
S3B O20B 1.454(17) . ?
S3B O19B 1.463(11) . ?
S4A O26A 1.454(9) . ?
S4A O27A 1.457(10) . ?
S4A O28A 1.473(10) . ?
S4B O26B 1.403(9) . ?
S4B O28B 1.411(10) . ?
S4B O27B 1.527(10) . ?
