#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:09:46 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 265951 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/24/7242404.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_7242404
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
;
2021-02-26 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         2.711
_refine_diff_density_min         -1.748
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2046
_refine_ls_number_reflns         29721
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0559
_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)+(0.0845P)²+204.3809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1680
_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_CCDC3
_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               7242404
_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 0.19278(2) 0.52732(3) 0.75564(2) 0.01311(10) Uani 1 1 d D . . . .
Zn2 Zn 0.39235(2) 0.98545(2) 0.98456(2) 0.01146(9) Uani 1 1 d . . . . .
Zn3 Zn 0.41189(2) 0.55116(3) 0.74537(2) 0.01293(10) Uani 1 1 d . . . . .
Zn4 Zn 0.20231(2) 0.98821(2) 0.50728(2) 0.01060(9) Uani 1 1 d D . . . .
Zn5 Zn 0.000000 1.000000 0.500000 0.01544(13) Uani 1 2 d S . P . .
Zn6 Zn 0.000000 1.43677(4) 0.250000 0.02360(16) Uani 1 2 d S T P . .
S1 S 0.07104(2) 0.56555(6) 0.60723(3) 0.01833(19) Uani 1 1 d . . . . .
S2 S 0.32984(2) 0.55841(5) 0.89738(3) 0.01428(18) Uani 1 1 d . . . . .
S5 S -0.12308(3) 1.42542(7) 0.10479(4) 0.0271(2) Uani 1 1 d . . . . .
C1 C 0.28826(9) 0.4437(2) 0.82802(12) 0.0149(7) Uani 1 1 d . . . . .
C2 C 0.31798(9) 0.4798(2) 0.85684(13) 0.0153(7) Uani 1 1 d . . . . .
C3 C 0.34106(9) 0.4558(2) 0.85569(13) 0.0170(7) Uani 1 1 d . . . . .
H3 H 0.360732 0.481244 0.874696 0.020 Uiso 1 1 calc R U . . .
C4 C 0.33445(9) 0.3936(2) 0.82595(13) 0.0164(7) Uani 1 1 d . . . . .
C5 C 0.30487(9) 0.3566(2) 0.79719(13) 0.0188(8) Uani 1 1 d . . . . .
H5 H 0.300516 0.314699 0.777473 0.023 Uiso 1 1 calc R U . . .
C6 C 0.28198(9) 0.3819(2) 0.79781(13) 0.0179(8) Uani 1 1 d . . . . .
H6 H 0.262086 0.357673 0.777913 0.022 Uiso 1 1 calc R U . . .
C7 C 0.26124(9) 0.4657(2) 0.82561(12) 0.0158(7) Uani 1 1 d . . . . .
C8 C 0.35976(9) 0.3679(2) 0.82578(13) 0.0197(8) Uani 1 1 d D . . . .
C9 C 0.09305(9) 0.4682(3) 0.68181(13) 0.0212(8) Uani 1 1 d . . . . .
C10 C 0.06744(9) 0.5095(2) 0.64281(13) 0.0171(8) Uani 1 1 d . . . . .
C11 C 0.03849(9) 0.5116(2) 0.63178(13) 0.0185(8) Uani 1 1 d . . . . .
H11 H 0.021360 0.538587 0.605256 0.022 Uiso 1 1 calc R U . . .
C12 C 0.03517(9) 0.4735(3) 0.66035(13) 0.0199(8) Uani 1 1 d . . . . .
C13 C 0.06061(10) 0.4326(3) 0.69949(14) 0.0301(10) Uani 1 1 d . . . . .
H13 H 0.058525 0.407361 0.718828 0.036 Uiso 1 1 calc R U . . .
C14 C 0.08922(10) 0.4292(3) 0.70987(15) 0.0314(11) Uani 1 1 d . . . . .
H14 H 0.106081 0.400590 0.735847 0.038 Uiso 1 1 calc R U . . .
C15 C 0.12562(9) 0.4610(3) 0.69710(13) 0.0219(8) Uani 1 1 d . . . . .
C16 C 0.00395(9) 0.4768(3) 0.64812(14) 0.0223(8) Uani 1 1 d D . . . .
C17 C 0.50453(9) 0.4568(2) 0.82628(13) 0.0164(7) Uani 1 1 d . . . . .
C18 C 0.52992(10) 0.5066(3) 0.86082(14) 0.0210(8) Uani 1 1 d . . . . .
C19 C 0.55831(9) 0.5024(3) 0.87067(14) 0.0200(8) Uani 1 1 d . . . . .
H19 H 0.575189 0.534970 0.894019 0.024 Uiso 1 1 calc R U . . .
C20 C 0.56196(9) 0.4502(2) 0.84614(13) 0.0170(8) Uani 1 1 d . . . . .
C21 C 0.53722(9) 0.3969(3) 0.81369(14) 0.0249(9) Uani 1 1 d . . . . .
H21 H 0.539675 0.359617 0.798194 0.030 Uiso 1 1 calc R U . . .
C22 C 0.50914(9) 0.3996(3) 0.80458(14) 0.0243(9) Uani 1 1 d . . . . .
H22 H 0.493103 0.362725 0.783692 0.029 Uiso 1 1 calc R U . . .
C23 C 0.47104(9) 0.4626(2) 0.80748(13) 0.0178(8) Uani 1 1 d . . . . .
C24 C 0.59216(9) 0.4529(2) 0.85568(12) 0.0153(7) Uani 1 1 d D . . . .
C25 C 0.32403(9) 0.4315(2) 0.67745(12) 0.0138(7) Uani 1 1 d . . . . .
C26 C 0.29566(9) 0.4747(2) 0.65082(13) 0.0146(7) Uani 1 1 d . . . . .
C27 C 0.27121(9) 0.4492(2) 0.64852(13) 0.0170(7) Uani 1 1 d . . . . .
H27 H 0.252439 0.478845 0.630990 0.020 Uiso 1 1 calc R U . . .
C28 C 0.27465(9) 0.3802(2) 0.67215(12) 0.0150(7) Uani 1 1 d . . . . .
C29 C 0.30265(9) 0.3356(2) 0.69799(12) 0.0148(7) Uani 1 1 d . . . . .
H29 H 0.304965 0.288604 0.713489 0.018 Uiso 1 1 calc R U . . .
C30 C 0.32710(9) 0.3613(2) 0.70059(13) 0.0160(7) Uani 1 1 d . . . . .
H30 H 0.345802 0.331447 0.718006 0.019 Uiso 1 1 calc R U . . .
C31 C 0.35323(9) 0.4546(2) 0.68496(13) 0.0151(7) Uani 1 1 d . . . . .
C32 C 0.24810(9) 0.3566(2) 0.66965(13) 0.0169(7) Uani 1 1 d D . . . .
C33 C -0.08872(10) 1.5543(2) 0.16760(14) 0.0219(8) Uani 1 1 d . . . . .
C34 C -0.11695(10) 1.5095(2) 0.13863(13) 0.0197(8) Uani 1 1 d . . . . .
C35 C -0.14230(10) 1.5294(2) 0.13540(14) 0.0214(8) Uani 1 1 d . . . . .
H35 H -0.160843 1.498958 0.116178 0.026 Uiso 1 1 calc R U . . .
C36 C -0.14029(11) 1.5938(3) 0.16033(14) 0.0248(9) Uani 1 1 d . . . . .
C37 C -0.11302(11) 1.6413(3) 0.18758(14) 0.0280(10) Uani 1 1 d . . . . .
H37 H -0.111751 1.686048 0.203520 0.034 Uiso 1 1 calc R U . . .
C38 C -0.08760(11) 1.6218(3) 0.19100(13) 0.0264(9) Uani 1 1 d . . . . .
H38 H -0.069528 1.654211 0.209141 0.032 Uiso 1 1 calc R U . . .
C39 C -0.05815(10) 1.5309(3) 0.17959(14) 0.0250(9) Uani 1 1 d . . . . .
C40 C -0.16835(12) 1.6068(3) 0.15716(15) 0.0316(11) Uani 1 1 d . . . . .
C41 C 0.24548(8) 0.7301(2) 0.90184(12) 0.0111(7) Uani 1 1 d . . . . .
C42 C 0.27398(8) 0.7424(2) 0.91200(12) 0.0117(7) Uani 1 1 d . . . . .
H42 H 0.278349 0.713718 0.896107 0.014 Uiso 1 1 calc R U . . .
C43 C 0.29554(8) 0.7978(2) 0.94610(12) 0.0115(7) Uani 1 1 d . . . . .
C44 C 0.29027(8) 0.8396(2) 0.97151(12) 0.0119(7) Uani 1 1 d . . . . .
H44 H 0.305089 0.876385 0.994486 0.014 Uiso 1 1 calc R U . . .
C45 C 0.26207(8) 0.8247(2) 0.96149(12) 0.0116(7) Uani 1 1 d . . . . .
C46 C 0.23947(8) 0.7710(2) 0.92683(12) 0.0114(7) Uani 1 1 d . . . . .
H46 H 0.220650 0.762389 0.920383 0.014 Uiso 1 1 calc R U . . .
C47 C 0.22581(8) 0.6316(2) 0.83887(12) 0.0122(7) Uani 1 1 d . . . . .
H47 H 0.244422 0.627421 0.844328 0.015 Uiso 1 1 calc R U . . .
C48 C 0.19128(8) 0.6675(2) 0.84526(13) 0.0155(7) Uani 1 1 d . . . . .
H48 H 0.181741 0.691341 0.855091 0.019 Uiso 1 1 calc R U . . .
C49 C 0.17771(8) 0.6163(2) 0.80914(13) 0.0158(7) Uani 1 1 d . . . . .
H49 H 0.156849 0.598335 0.789760 0.019 Uiso 1 1 calc R U . . .
C50 C 0.33908(8) 0.8873(2) 0.96861(12) 0.0136(7) Uani 1 1 d . . . . .
H50 H 0.334602 0.931216 0.978686 0.016 Uiso 1 1 calc R U . . .
C51 C 0.33669(9) 0.7661(2) 0.94159(13) 0.0163(7) Uani 1 1 d . . . . .
H51 H 0.330773 0.713111 0.929949 0.020 Uiso 1 1 calc R U . . .
C52 C 0.36028(9) 0.8113(2) 0.95019(13) 0.0160(7) Uani 1 1 d . . . . .
H52 H 0.373564 0.793681 0.945517 0.019 Uiso 1 1 calc R U . . .
C53 C 0.22971(8) 0.8964(2) 0.97416(13) 0.0134(7) Uani 1 1 d . . . . .
H53 H 0.210403 0.892244 0.944016 0.016 Uiso 1 1 calc R U . . .
C54 C 0.28048(8) 0.8847(2) 1.03536(12) 0.0136(7) Uani 1 1 d . . . . .
H54 H 0.301894 0.872092 1.054769 0.016 Uiso 1 1 calc R U . . .
C55 C 0.26576(8) 0.9256(2) 1.04662(12) 0.0132(7) Uani 1 1 d . . . . .
H55 H 0.275602 0.945633 1.075904 0.016 Uiso 1 1 calc R U . . .
C56 C 0.14986(8) 0.7289(2) 0.61107(12) 0.0136(7) Uani 1 1 d . . . . .
C57 C 0.15985(8) 0.7625(2) 0.58949(12) 0.0136(7) Uani 1 1 d . . . . .
H57 H 0.179522 0.749380 0.599444 0.016 Uiso 1 1 calc R U . . .
C58 C 0.13971(8) 0.8157(2) 0.55294(12) 0.0128(7) Uani 1 1 d . . . . .
C59 C 0.11044(8) 0.8373(2) 0.53761(12) 0.0136(7) Uani 1 1 d . . . . .
H59 H 0.097459 0.874347 0.513535 0.016 Uiso 1 1 calc R U . . .
C60 C 0.10116(8) 0.8019(2) 0.55938(12) 0.0122(7) Uani 1 1 d . . . . .
C61 C 0.12018(8) 0.7469(2) 0.59554(12) 0.0140(7) Uani 1 1 d . . . . .
H61 H 0.113224 0.722624 0.609069 0.017 Uiso 1 1 calc R U . . .
C62 C 0.16389(8) 0.6356(2) 0.67296(12) 0.0134(7) Uani 1 1 d . . . . .
H62 H 0.144245 0.635575 0.664631 0.016 Uiso 1 1 calc R U . . .
C63 C 0.21304(9) 0.6118(3) 0.70871(14) 0.0217(8) Uani 1 1 d . . . . .
H63 H 0.233565 0.591659 0.730151 0.026 Uiso 1 1 calc R U . . .
C64 C 0.20222(8) 0.6610(2) 0.67324(13) 0.0192(8) Uani 1 1 d . . . . .
H64 H 0.213618 0.680834 0.665608 0.023 Uiso 1 1 calc R U . . .
C65 C 0.17490(8) 0.8830(2) 0.54353(13) 0.0129(7) Uani 1 1 d . . . . .
H65 H 0.192933 0.888209 0.574628 0.015 Uiso 1 1 calc R U . . .
C66 C 0.14203(9) 0.8905(2) 0.46918(13) 0.0148(7) Uani 1 1 d . . . . .
H66 H 0.133642 0.902182 0.439413 0.018 Uiso 1 1 calc R U . . .
C67 C 0.12622(8) 0.8524(2) 0.47958(12) 0.0149(7) Uani 1 1 d . . . . .
H67 H 0.105437 0.833794 0.459001 0.018 Uiso 1 1 calc R U . . .
C68 C 0.05755(9) 0.8978(2) 0.52946(13) 0.0173(8) Uani 1 1 d . . . . .
H68 H 0.066435 0.942915 0.527226 0.021 Uiso 1 1 calc R U . . .
C69 C 0.02584(9) 0.8203(3) 0.52652(15) 0.0222(8) Uani 1 1 d . . . . .
H69 H 0.008187 0.802280 0.521474 0.027 Uiso 1 1 calc R U . . .
C70 C 0.05087(9) 0.7733(2) 0.54250(15) 0.0220(8) Uani 1 1 d . . . . .
H70 H 0.053824 0.718420 0.550765 0.026 Uiso 1 1 calc R U . . .
C71 C 0.45913(9) 0.8336(2) 0.94319(13) 0.0145(7) Uani 1 1 d . . . . .
C72 C 0.43866(8) 0.7900(2) 0.90250(13) 0.0165(7) Uani 1 1 d . . . . .
H72 H 0.418558 0.775897 0.890649 0.020 Uiso 1 1 calc R U . . .
C73 C 0.44887(9) 0.7679(2) 0.87976(13) 0.0171(8) Uani 1 1 d . . . . .
C74 C 0.47880(9) 0.7880(2) 0.89710(13) 0.0170(7) Uani 1 1 d . . . . .
H74 H 0.485368 0.773017 0.881499 0.020 Uiso 1 1 calc R U . . .
C75 C 0.49877(8) 0.8311(2) 0.93845(13) 0.0138(7) Uani 1 1 d . . . . .
C76 C 0.48928(8) 0.8555(2) 0.96185(13) 0.0147(7) Uani 1 1 d . . . . .
H76 H 0.502654 0.885489 0.989088 0.018 Uiso 1 1 calc R U . . .
C77 C 0.42239(8) 0.8882(2) 0.95170(13) 0.0142(7) Uani 1 1 d . . . . .
H77 H 0.405436 0.898665 0.920582 0.017 Uiso 1 1 calc R U . . .
C78 C 0.45182(9) 0.8786(2) 1.02559(13) 0.0168(7) Uani 1 1 d . . . . .
H78 H 0.458569 0.881565 1.054935 0.020 Uiso 1 1 calc R U . . .
C79 C 0.46916(9) 0.8484(2) 1.01610(13) 0.0183(8) Uani 1 1 d . . . . .
H79 H 0.489637 0.827767 1.037080 0.022 Uiso 1 1 calc R U . . .
C80 C 0.43703(9) 0.6625(2) 0.82444(13) 0.0169(7) Uani 1 1 d . . . . .
H80 H 0.457654 0.643887 0.841629 0.020 Uiso 1 1 calc R U . . .
C81 C 0.38629(10) 0.6785(3) 0.76986(16) 0.0290(10) Uani 1 1 d . . . . .
H81 H 0.365594 0.671938 0.742072 0.035 Uiso 1 1 calc R U . . .
C82 C 0.39587(9) 0.7328(3) 0.80301(15) 0.0280(10) Uani 1 1 d . . . . .
H82 H 0.383282 0.769732 0.802756 0.034 Uiso 1 1 calc R U . . .
C83 C 0.54679(8) 0.9191(2) 0.98092(12) 0.0144(7) Uani 1 1 d . . . . .
H83 H 0.539580 0.961880 0.987614 0.017 Uiso 1 1 calc R U . . .
C84 C 0.54835(9) 0.8021(2) 0.95416(14) 0.0185(8) Uani 1 1 d . . . . .
H84 H 0.543029 0.751583 0.939679 0.022 Uiso 1 1 calc R U . . .
C85 C 0.57585(9) 0.8437(2) 0.97656(14) 0.0183(8) Uani 1 1 d . . . . .
H85 H 0.592952 0.825435 0.980240 0.022 Uiso 1 1 calc R U . . .
C86 C 0.35249(8) 0.7453(2) 0.59462(12) 0.0121(7) Uani 1 1 d . . . . .
C87 C 0.32448(8) 0.7547(2) 0.58571(12) 0.0131(7) Uani 1 1 d . . . . .
H87 H 0.321483 0.727596 0.603611 0.016 Uiso 1 1 calc R U . . .
C88 C 0.30108(8) 0.8051(2) 0.54972(13) 0.0126(7) Uani 1 1 d . . . . .
C89 C 0.30460(8) 0.8446(2) 0.52160(13) 0.0137(7) Uani 1 1 d . . . . .
H89 H 0.288508 0.876836 0.496841 0.016 Uiso 1 1 calc R U . . .
C90 C 0.33303(8) 0.8341(2) 0.53190(13) 0.0130(7) Uani 1 1 d . . . . .
C91 C 0.35727(8) 0.7856(2) 0.56831(12) 0.0132(7) Uani 1 1 d . . . . .
H91 H 0.376255 0.780269 0.574870 0.016 Uiso 1 1 calc R U . . .
C92 C 0.37460(8) 0.6473(2) 0.65860(12) 0.0143(7) Uani 1 1 d . . . . .
H92 H 0.356142 0.639692 0.653285 0.017 Uiso 1 1 calc R U . . .
C93 C 0.42314(9) 0.6399(2) 0.68835(13) 0.0172(7) Uani 1 1 d . . . . .
H93 H 0.444383 0.625365 0.707849 0.021 Uiso 1 1 calc R U . . .
C94 C 0.40820(9) 0.6902(2) 0.65152(13) 0.0175(8) Uani 1 1 d . . . . .
H94 H 0.416995 0.716381 0.641078 0.021 Uiso 1 1 calc R U . . .
C95 C 0.25447(8) 0.8863(2) 0.52203(12) 0.0124(7) Uani 1 1 d . . . . .
H95 H 0.255966 0.925322 0.506123 0.015 Uiso 1 1 calc R U . . .
C96 C 0.23935(9) 0.8205(2) 0.55228(13) 0.0159(7) Uani 1 1 d . . . . .
H96 H 0.228028 0.805944 0.560874 0.019 Uiso 1 1 calc R U . . .
C97 C 0.26380(9) 0.7776(2) 0.56283(14) 0.0170(8) Uani 1 1 d . . . . .
H97 H 0.272420 0.729470 0.579908 0.020 Uiso 1 1 calc R U . . .
C98 C 0.36434(8) 0.9056(2) 0.51726(13) 0.0145(7) Uani 1 1 d . . . . .
H98 H 0.383295 0.907165 0.547854 0.017 Uiso 1 1 calc R U . . .
C99 C 0.31434(9) 0.8828(2) 0.45556(13) 0.0164(7) Uani 1 1 d . . . . .
H99 H 0.293242 0.866921 0.436118 0.020 Uiso 1 1 calc R U . . .
C100 C 0.32898(9) 0.9205(2) 0.44335(13) 0.0163(7) Uani 1 1 d . . . . .
H100 H 0.319372 0.934547 0.413270 0.020 Uiso 1 1 calc R U . . .
C101 C 0.09871(8) 1.1782(2) 0.44665(13) 0.0138(7) Uani 1 1 d . . . . .
C102 C 0.09273(8) 1.1480(2) 0.47360(12) 0.0145(7) Uani 1 1 d . . . . .
H102 H 0.107704 1.116873 0.499836 0.017 Uiso 1 1 calc R U . . .
C103 C 0.06380(9) 1.1658(2) 0.46015(13) 0.0151(7) Uani 1 1 d . . . . .
C104 C 0.04084(8) 1.2113(2) 0.42124(13) 0.0164(7) Uani 1 1 d . . . . .
H104 H 0.021474 1.221826 0.412851 0.020 Uiso 1 1 calc R U . . .
C105 C 0.04755(9) 1.2405(2) 0.39513(13) 0.0183(8) Uani 1 1 d . . . . .
C106 C 0.07634(9) 1.2244(2) 0.40720(13) 0.0162(7) Uani 1 1 d . . . . .
H106 H 0.080567 1.244171 0.389307 0.019 Uiso 1 1 calc R U . . .
C107 C 0.14535(8) 1.0900(2) 0.48131(12) 0.0132(7) Uani 1 1 d . . . . .
H107 H 0.140105 1.048962 0.491771 0.016 Uiso 1 1 calc R U . . .
C108 C 0.16952(9) 1.1612(2) 0.46638(13) 0.0163(7) Uani 1 1 d . . . . .
H108 H 0.184637 1.177668 0.465122 0.020 Uiso 1 1 calc R U . . .
C109 C 0.14316(9) 1.2040(2) 0.44884(13) 0.0169(7) Uani 1 1 d . . . . .
H109 H 0.136712 1.253711 0.433328 0.020 Uiso 1 1 calc R U . . .
C110 C 0.03071(9) 1.0993(2) 0.47199(14) 0.0189(8) Uani 1 1 d . . . . .
H110 H 0.013199 1.090871 0.440873 0.023 Uiso 1 1 calc R U . . .
C111 C 0.06225(9) 1.1004(3) 0.54629(14) 0.0204(8) Uani 1 1 d . . . . .
H111 H 0.070042 1.092824 0.576063 0.025 Uiso 1 1 calc R U . . .
C112 C 0.07826(10) 1.1360(3) 0.53569(14) 0.0228(8) Uani 1 1 d . . . . .
H112 H 0.098822 1.156141 0.556188 0.027 Uiso 1 1 calc R U . . .
C113 C 0.02939(9) 1.3357(2) 0.33219(13) 0.0201(8) Uani 1 1 d . . . . .
H113 H 0.049167 1.345277 0.341739 0.024 Uiso 1 1 calc R U . . .
C114 C -0.02066(11) 1.3402(3) 0.29390(17) 0.0373(12) Uani 1 1 d . . . . .
H114 H -0.041928 1.354322 0.271748 0.045 Uiso 1 1 calc R U . . .
C115 C -0.00798(10) 1.2895(3) 0.33010(18) 0.0397(13) Uani 1 1 d . . . . .
H115 H -0.018661 1.261690 0.337083 0.048 Uiso 1 1 calc R U . . .
C116 C 0.17560(19) 0.1409(12) 0.7189(3) 0.195(9) Uani 1 1 d . . . . .
H11A H 0.164662 0.130190 0.686702 0.234 Uiso 1 1 calc R U . . .
H11B H 0.168014 0.191698 0.721385 0.234 Uiso 1 1 calc R U . . .
C117 C 0.1729(3) 0.0676(7) 0.7421(4) 0.142(6) Uani 1 1 d . . . . .
H11C H 0.151066 0.058927 0.726602 0.214 Uiso 1 1 calc R U . . .
H11D H 0.181312 0.019137 0.739752 0.214 Uiso 1 1 calc R U . . .
H11E H 0.184624 0.079895 0.774012 0.214 Uiso 1 1 calc R U . . .
O1 O 0.24187(6) 0.51645(17) 0.79516(9) 0.0189(6) Uani 1 1 d . . . . .
O2 O 0.25944(7) 0.42734(18) 0.85181(9) 0.0213(6) Uani 1 1 d . . . . .
O3 O 0.38410(8) 0.4070(2) 0.84546(12) 0.0341(8) Uani 1 1 d D . . . .
O4 O 0.35273(7) 0.29966(18) 0.80282(10) 0.0230(6) Uani 1 1 d D . . . .
O5 O 0.30242(6) 0.57897(17) 0.89187(10) 0.0200(6) Uani 1 1 d . . . . .
O6 O 0.35613(7) 0.52480(17) 0.94230(9) 0.0218(6) Uani 1 1 d . . . . .
O7 O 0.33953(7) 0.62687(17) 0.88509(10) 0.0223(6) Uani 1 1 d . . . . .
O8 O 0.14412(6) 0.51959(18) 0.71943(9) 0.0197(6) Uani 1 1 d . . . . .
O9 O 0.13139(7) 0.3945(2) 0.68811(11) 0.0297(7) Uani 1 1 d . . . . .
O10 O -0.01860(7) 0.5107(2) 0.61390(11) 0.0351(8) Uani 1 1 d D . . . .
O11 O 0.00347(7) 0.4394(2) 0.67777(11) 0.0310(7) Uani 1 1 d . . . . .
O12 O 0.09716(7) 0.53031(19) 0.61359(10) 0.0229(6) Uani 1 1 d . . . . .
O13 O 0.04101(7) 0.5598(2) 0.56107(11) 0.0329(8) Uani 1 1 d . . . . .
O14 O 0.07858(9) 0.64918(19) 0.62570(12) 0.0351(8) Uani 1 1 d . . . . .
O15 O 0.45605(6) 0.52406(18) 0.78129(9) 0.0197(6) Uani 1 1 d . . . . .
O16 O 0.46019(7) 0.40710(19) 0.81512(11) 0.0284(7) Uani 1 1 d . . . . .
O17 O 0.59133(6) 0.41338(18) 0.82504(10) 0.0201(6) Uani 1 1 d D . . . .
O18 O 0.61523(6) 0.48944(18) 0.88793(9) 0.0214(6) Uani 1 1 d . . . . .
S3A S 0.52574(6) 0.58106(18) 0.89032(10) 0.0200(5) Uani 0.731(8) 1 d D . P A 1
O19A O 0.51762(12) 0.6600(3) 0.86628(19) 0.0382(15) Uani 0.731(8) 1 d D . P A 1
O20A O 0.50023(14) 0.5508(7) 0.8869(4) 0.0200(17) Uani 0.731(8) 1 d D . P A 1
O21A O 0.55635(10) 0.5814(4) 0.93657(16) 0.0439(18) Uani 0.731(8) 1 d D . P A 1
S3B S 0.53426(16) 0.5596(4) 0.9061(3) 0.0168(13) Uani 0.269(8) 1 d D . P A 2
O19B O 0.5424(3) 0.6419(6) 0.9020(4) 0.027(3) Uani 0.269(8) 1 d D . P A 2
O20B O 0.5027(5) 0.558(2) 0.8904(13) 0.027(3) Uani 0.269(8) 1 d D . P A 2
O21B O 0.5582(3) 0.5239(8) 0.9510(4) 0.027(3) Uani 0.269(8) 1 d D . P A 2
O22 O 0.37497(7) 0.48876(19) 0.72318(10) 0.0241(6) Uani 1 1 d . . . . .
O23 O 0.35463(6) 0.43357(17) 0.65550(9) 0.0189(6) Uani 1 1 d . . . . .
O24 O 0.25216(7) 0.28720(18) 0.68972(10) 0.0240(6) Uani 1 1 d D . . . .
O25 O 0.22463(7) 0.3999(2) 0.64980(11) 0.0305(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) 0.0282(7) Uani 0.492(3) 1 d D . P B 1
O27A O 0.3184(2) 0.6156(7) 0.6562(3) 0.0282(7) Uani 0.492(3) 1 d D . P B 1
O28A O 0.28804(18) 0.5432(7) 0.5829(3) 0.0282(7) Uani 0.492(3) 1 d D . P B 1
S4B S 0.28791(17) 0.5652(5) 0.6189(3) 0.026(2) Uani 0.492(3) 1 d D . P B 2
O26B O 0.2656(2) 0.6120(6) 0.6154(3) 0.0282(7) Uani 0.508(3) 1 d D . P B 2
O27B O 0.3194(2) 0.6109(7) 0.6503(3) 0.0282(7) Uani 0.508(3) 1 d D . P B 2
O28B O 0.28126(18) 0.5394(6) 0.5784(3) 0.0282(7) Uani 0.508(3) 1 d D . P B 2
O29 O -0.04059(9) 1.4889(2) 0.21536(12) 0.0428(9) Uani 1 1 d . . . . .
O30 O -0.05153(9) 1.5591(3) 0.15690(14) 0.0528(11) Uani 1 1 d . . . . .
O31 O -0.19152(9) 1.5661(2) 0.13408(13) 0.0360(8) Uani 1 1 d . . . . .
O32 O -0.16324(9) 1.6698(2) 0.18358(12) 0.0412(9) Uani 1 1 d . . . . .
O33A O -0.15163(10) 1.4523(3) 0.05575(14) 0.0266(11) Uani 0.705(6) 1 d . . P C
1
O34A O -0.13091(17) 1.3590(4) 0.1182(2) 0.0327(14) Uani 0.705(6) 1 d . . P C 1
O35A O -0.09587(9) 1.4176(3) 0.11010(14) 0.0227(11) Uani 0.705(6) 1 d . . P C 1
O35B O -0.0893(2) 1.3695(6) 0.1457(4) 0.025(3) Uani 0.295(6) 1 d . . P C 2
O33B O -0.1228(3) 1.4419(7) 0.0724(4) 0.032(3) Uani 0.295(6) 1 d . . P C 2
O34B O -0.1458(3) 1.3701(10) 0.0990(5) 0.029(3) Uani 0.295(6) 1 d . . P C 2
O36 O 0.19077(7) 0.40701(19) 0.73781(11) 0.0267(7) Uani 1 1 d D . . . .
O37 O 0.36701(6) 1.01315(17) 0.91291(9) 0.0170(5) Uani 1 1 d D . . . .
O38 O 0.41788(7) 0.96191(19) 1.05651(10) 0.0212(6) Uani 1 1 d D . . . .
O39 O 0.17623(6) 0.96051(18) 0.43645(9) 0.0168(5) Uani 1 1 d D . . . .
O40 O 0.22782(7) 1.02206(17) 0.57787(9) 0.0167(5) Uani 1 1 d D . . . .
O41 O -0.02516(7) 0.97465(19) 0.42773(10) 0.0211(6) Uani 1 1 d D . . . .
O42 O 0.21085(7) 0.3240(2) 0.81575(12) 0.0445(9) Uani 1 1 d D . . . .
O43 O 0.44031(7) 0.40398(19) 0.86396(10) 0.0259(6) Uani 1 1 d . . . . .
O45 O -0.16747(7) 1.2280(2) 0.11319(11) 0.0260(6) Uani 1 1 d D . . . .
O46 O 0.02939(8) 0.7480(2) 0.60969(12) 0.0329(7) Uani 1 1 d D . . . .
O47 O 0.11237(8) 0.7329(2) 0.70829(12) 0.0346(8) Uani 1 1 d D . . . .
O48 O 0.09017(10) 0.7950(3) 0.74582(15) 0.0575(11) Uani 1 1 d D . . . .
O49 O 0.32158(7) 0.90245(19) 0.84622(10) 0.0258(6) Uani 1 1 d . . . . .
O50 O 0.20400(13) 0.2385(3) 0.68053(17) 0.0581(12) Uani 1 1 d D . . . .
O51 O 0.24448(9) 0.1884(3) 0.83649(13) 0.093(2) Uani 1 1 d D . . . .
O52 O 0.58024(16) 0.2396(4) 0.8077(2) 0.0958(19) Uani 1 1 d D . . . .
O53 O 0.21034(17) 0.1405(7) 0.7484(2) 0.158(4) Uani 1 1 d . . . . .
N1 N 0.22236(7) 0.67737(18) 0.86475(10) 0.0110(6) Uani 1 1 d . . . . .
N2 N 0.19921(7) 0.59450(19) 0.80522(10) 0.0134(6) Uani 1 1 d . . . . .
N3 N 0.32334(7) 0.81491(18) 0.95369(10) 0.0112(6) Uani 1 1 d . . . . .
N4 N 0.36152(7) 0.88715(18) 0.96690(10) 0.0132(6) Uani 1 1 d . . . . .
N5 N 0.25712(7) 0.86529(18) 0.98889(10) 0.0124(6) Uani 1 1 d . . . . .
N6 N 0.23378(7) 0.93355(18) 1.00808(10) 0.0128(6) Uani 1 1 d . . . . .
N7 N 0.17079(7) 0.67671(19) 0.65016(10) 0.0137(6) Uani 1 1 d . . . . .
N8 N 0.18905(7) 0.5955(2) 0.70863(11) 0.0160(6) Uani 1 1 d . . . . .
N9 N 0.14757(7) 0.84700(18) 0.52736(10) 0.0123(6) Uani 1 1 d . . . . .
N10 N 0.17238(7) 0.90941(18) 0.50910(10) 0.0124(6) Uani 1 1 d . . . . .
N11 N 0.07115(7) 0.82289(19) 0.54411(10) 0.0136(6) Uani 1 1 d . . . . .
N12 N 0.03010(7) 0.8983(2) 0.51879(11) 0.0174(6) Uani 1 1 d . . . . .
N13 N 0.45006(7) 0.85451(19) 0.96861(11) 0.0138(6) Uani 1 1 d . . . . .
N14 N 0.42264(7) 0.90443(18) 0.98545(11) 0.0134(6) Uani 1 1 d . . . . .
N15 N 0.42838(7) 0.7226(2) 0.83772(11) 0.0192(7) Uani 1 1 d . . . . .
N16 N 0.41223(7) 0.6336(2) 0.78367(12) 0.0200(7) Uani 1 1 d . . . . .
N17 N 0.53001(7) 0.85031(19) 0.95733(11) 0.0143(6) Uani 1 1 d . . . . .
N18 N 0.57481(7) 0.91670(19) 0.99301(11) 0.0141(6) Uani 1 1 d . . . . .
N19 N 0.37695(7) 0.69511(19) 0.63234(10) 0.0124(6) Uani 1 1 d . . . . .
N20 N 0.40206(7) 0.6133(2) 0.69263(11) 0.0151(6) Uani 1 1 d . . . . .
N21 N 0.27343(7) 0.81984(18) 0.54300(10) 0.0124(6) Uani 1 1 d . . . . .
N22 N 0.23360(7) 0.88879(18) 0.52699(10) 0.0129(6) Uani 1 1 d . . . . .
N23 N 0.33718(7) 0.87271(18) 0.50303(11) 0.0133(6) Uani 1 1 d . . . . .
N24 N 0.36042(7) 0.93531(19) 0.48203(11) 0.0153(6) Uani 1 1 d . . . . .
N25 N 0.12779(7) 1.15832(19) 0.45879(10) 0.0129(6) Uani 1 1 d . . . . .
N26 N 0.17082(7) 1.08941(19) 0.48645(11) 0.0135(6) Uani 1 1 d . . . . .
N27 N 0.05768(7) 1.1361(2) 0.48810(11) 0.0170(6) Uani 1 1 d . . . . .
N28 N 0.03249(7) 1.0769(2) 0.50612(11) 0.0174(7) Uani 1 1 d . . . . .
N29 N 0.02432(8) 1.2875(2) 0.35472(12) 0.0210(7) Uani 1 1 d . . . . .
N30 N 0.00284(8) 1.3678(2) 0.29489(12) 0.0245(8) Uani 1 1 d . . . . .
O54 O 0.3624(3) 0.7632(8) 0.8660(4) 0.231(6) Uiso 1 1 d . . . . .
O44 O 0.56640(12) 0.7724(4) 0.88965(18) 0.0112(10) Uiso 0.5 1 d . . P D 1
O44A O 0.5694(2) 0.8058(6) 0.8896(3) 0.046(2) Uiso 0.5 1 d . . P E 2
H36A H 0.1947(14) 0.408(3) 0.7209(18) 0.070 Uiso 1 1 d D U . . .
H36B H 0.1714(6) 0.396(3) 0.7200(17) 0.070 Uiso 1 1 d D U . . .
H37A H 0.3530(11) 0.983(3) 0.8924(17) 0.070 Uiso 1 1 d D U . . .
H37B H 0.3769(13) 1.027(4) 0.905(2) 0.070 Uiso 1 1 d D U . . .
H38A H 0.4081(14) 1.004(2) 1.046(2) 0.070 Uiso 1 1 d D U . . .
H38B H 0.4139(15) 0.944(4) 1.072(2) 0.070 Uiso 1 1 d D U . . .
H39A H 0.1589(8) 0.980(4) 0.4153(10) 0.070 Uiso 1 1 d D U . . .
H39B H 0.1843(9) 0.953(4) 0.4257(12) 0.070 Uiso 1 1 d D U . . .
H40A H 0.2392(13) 0.990(3) 0.5992(17) 0.070 Uiso 1 1 d D U . . .
H40B H 0.2153(12) 1.040(4) 0.580(2) 0.070 Uiso 1 1 d D U . . .
H41A H -0.0138(13) 0.957(4) 0.423(2) 0.070 Uiso 1 1 d D U . . .
H41B H -0.0365(13) 1.008(3) 0.4073(17) 0.070 Uiso 1 1 d D U . . .
H50A H 0.2157(14) 0.207(3) 0.7026(14) 0.070 Uiso 1 1 d D U . . .
H50B H 0.1916(13) 0.206(3) 0.6593(15) 0.070 Uiso 1 1 d D U . . .
H45B H -0.1582(13) 1.183(2) 0.125(2) 0.070 Uiso 1 1 d D U . . .
H45A H -0.1510(10) 1.253(3) 0.1369(15) 0.070 Uiso 1 1 d D U . . .
H48B H 0.089746 0.745008 0.753819 0.070 Uiso 1 1 d D U . . .
H48A H 0.072267 0.815589 0.734149 0.070 Uiso 1 1 d D U . . .
H51A H 0.2569(2) 0.2242(5) 0.8545(3) 0.070 Uiso 1 1 d D U . . .
H51B H 0.23566(11) 0.1766(10) 0.84606(18) 0.070 Uiso 1 1 d D U . . .
H46A H 0.0369(14) 0.7957(18) 0.614(2) 0.070 Uiso 1 1 d D U . . .
H46B H 0.0468(9) 0.727(3) 0.6325(16) 0.070 Uiso 1 1 d D U . . .
H47B H 0.0994(12) 0.747(4) 0.711(2) 0.070 Uiso 1 1 d D U . . .
H47A H 0.1003(12) 0.701(3) 0.6855(16) 0.070 Uiso 1 1 d D U . . .
H42A H 0.2045(2) 0.3692(3) 0.8156(5) 0.070 Uiso 1 1 d D U . . .
H42B H 0.19708(14) 0.2934(4) 0.8098(4) 0.070 Uiso 1 1 d D U . . .
H52A H 0.5864(16) 0.198(3) 0.827(2) 0.070 Uiso 1 1 d D U . . .
H52B H 0.5965(12) 0.227(4) 0.809(2) 0.070 Uiso 1 1 d D U . . .
H24D H 0.2375(10) 0.271(3) 0.687(2) 0.070 Uiso 1 1 d D U . . .
H10D H -0.0376(5) 0.513(3) 0.5982(17) 0.070 Uiso 1 1 d D U . . .
H17D H 0.6078(9) 0.418(4) 0.8298(19) 0.070 Uiso 1 1 d D U . . .
H4D H 0.3671(8) 0.283(3) 0.805(2) 0.070 Uiso 1 1 d 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 113.66(13) . . ?
N8 Zn1 O36 105.87(13) . . ?
N2 Zn1 O36 140.38(13) . . ?
N8 Zn1 O8 97.33(12) . . ?
N2 Zn1 O8 89.63(12) . . ?
O36 Zn1 O8 87.93(12) . . ?
N8 Zn1 O1 89.81(12) . . ?
N2 Zn1 O1 92.28(12) . . ?
O36 Zn1 O1 85.10(12) . . ?
O8 Zn1 O1 171.16(11) . . ?
N4 Zn2 N14 90.88(12) . . ?
N4 Zn2 N18 176.33(12) . 5_677 ?
N14 Zn2 N18 89.18(12) . 5_677 ?
N4 Zn2 O38 88.89(12) . . ?
N14 Zn2 O38 91.68(12) . . ?
N18 Zn2 O38 87.45(12) 5_677 . ?
N4 Zn2 O37 92.57(12) . . ?
N14 Zn2 O37 89.38(11) . . ?
N18 Zn2 O37 91.09(12) 5_677 . ?
O38 Zn2 O37 178.18(12) . . ?
N4 Zn2 N24 87.44(12) . 6_576 ?
N14 Zn2 N24 178.11(12) . 6_576 ?
N18 Zn2 N24 92.55(12) 5_677 6_576 ?
O38 Zn2 N24 89.15(12) . 6_576 ?
O37 Zn2 N24 89.84(11) . 6_576 ?
O15 Zn3 O22 133.92(13) . . ?
O15 Zn3 N16 104.59(13) . . ?
O22 Zn3 N16 99.09(13) . . ?
O15 Zn3 N20 101.41(12) . . ?
O22 Zn3 N20 109.26(13) . . ?
N16 Zn3 N20 106.02(14) . . ?
O39 Zn4 N22 89.83(11) . . ?
O39 Zn4 O40 177.27(11) . . ?
N22 Zn4 O40 92.68(12) . . ?
O39 Zn4 N26 89.43(11) . . ?
N22 Zn4 N26 178.88(12) . . ?
O40 Zn4 N26 88.05(12) . . ?
O39 Zn4 N10 91.73(11) . . ?
N22 Zn4 N10 90.96(11) . . ?
O40 Zn4 N10 89.32(11) . . ?
N26 Zn4 N10 89.90(11) . . ?
O39 Zn4 N6 90.07(11) . 6_575 ?
N22 Zn4 N6 88.03(11) . 6_575 ?
O40 Zn4 N6 88.93(11) . 6_575 ?
N26 Zn4 N6 91.14(11) . 6_575 ?
N10 Zn4 N6 177.94(12) . 6_575 ?
N28 Zn5 N28 180.0(2) . 5_576 ?
N28 Zn5 N12 90.75(12) . 5_576 ?
N28 Zn5 N12 89.25(12) 5_576 5_576 ?
N28 Zn5 N12 89.25(12) . . ?
N28 Zn5 N12 90.75(12) 5_576 . ?
N12 Zn5 N12 180.0 5_576 . ?
N28 Zn5 O41 91.84(12) . . ?
N28 Zn5 O41 88.16(12) 5_576 . ?
N12 Zn5 O41 91.13(12) 5_576 . ?
N12 Zn5 O41 88.87(12) . . ?
N28 Zn5 O41 88.16(12) . 5_576 ?
N28 Zn5 O41 91.84(12) 5_576 5_576 ?
N12 Zn5 O41 88.87(12) 5_576 5_576 ?
N12 Zn5 O41 91.13(12) . 5_576 ?
O41 Zn5 O41 180.0 . 5_576 ?
O29 Zn6 O29 127.4(2) 2 . ?
O29 Zn6 N30 106.14(15) 2 . ?
O29 Zn6 N30 102.98(15) . . ?
O29 Zn6 N30 102.98(15) 2 2 ?
O29 Zn6 N30 106.14(15) . 2 ?
N30 Zn6 N30 110.9(2) . 2 ?
O13 S1 O12 114.51(19) . . ?
O13 S1 O14 112.9(2) . . ?
O12 S1 O14 110.80(19) . . ?
O13 S1 C10 106.36(18) . . ?
O12 S1 C10 107.19(18) . . ?
O14 S1 C10 104.33(18) . . ?
O6 S2 O5 113.90(17) . . ?
O6 S2 O7 112.00(18) . . ?
O5 S2 O7 111.76(17) . . ?
O6 S2 C2 105.62(17) . . ?
O5 S2 C2 107.35(17) . . ?
O7 S2 C2 105.54(17) . . ?
O34A S5 O35A 117.3(3) . . ?
O33B S5 O34B 123.9(8) . . ?
O34A S5 O33A 110.6(4) . . ?
O35A S5 O33A 110.7(2) . . ?
O33B S5 O35B 106.3(6) . . ?
O34B S5 O35B 97.9(7) . . ?
O33B S5 C34 115.8(5) . . ?
O34A S5 C34 106.4(3) . . ?
O35A S5 C34 107.8(2) . . ?
O34B S5 C34 108.1(6) . . ?
O33A S5 C34 102.8(2) . . ?
O35B S5 C34 100.4(4) . . ?
C2 C1 C6 118.4(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 119.5(4) . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 C8 118.6(4) . . ?
C5 C4 C8 121.4(3) . . ?
C6 C5 C4 120.1(4) . . ?
C5 C6 C1 120.9(4) . . ?
O1 C7 O2 127.1(4) . . ?
O1 C7 C1 115.6(3) . . ?
O2 C7 C1 117.1(3) . . ?
O3 C8 O4 125.1(4) . . ?
O3 C8 C4 122.4(4) . . ?
O4 C8 C4 112.5(3) . . ?
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 127.3(4) . . ?
O8 C15 C9 116.8(4) . . ?
O9 C15 C9 115.7(4) . . ?
O10 C16 O11 123.6(4) . . ?
O10 C16 C12 122.0(4) . . ?
O11 C16 C12 114.4(4) . . ?
C22 C17 C18 118.8(4) . . ?
C22 C17 C23 115.5(3) . . ?
C18 C17 C23 125.7(3) . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 S3A 118.7(3) . . ?
C17 C18 S3A 121.2(3) . . ?
C19 C18 S3B 111.8(4) . . ?
C17 C18 S3B 126.3(4) . . ?
C18 C19 C20 121.0(4) . . ?
C19 C20 C21 118.7(4) . . ?
C19 C20 C24 118.7(3) . . ?
C21 C20 C24 122.6(3) . . ?
C22 C21 C20 120.2(4) . . ?
C21 C22 C17 120.9(4) . . ?
O16 C23 O15 126.7(4) . . ?
O16 C23 C17 120.1(4) . . ?
O15 C23 C17 113.0(3) . . ?
O18 C24 O17 122.6(3) . . ?
O18 C24 C20 123.0(3) . . ?
O17 C24 C20 114.4(3) . . ?
C26 C25 C30 118.8(3) . . ?
C26 C25 C31 125.9(3) . . ?
C30 C25 C31 115.3(3) . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 S4A 118.2(3) . . ?
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 118.5(3) . . ?
C29 C28 C32 121.9(3) . . ?
C30 C29 C28 119.9(3) . . ?
C29 C30 C25 120.9(3) . . ?
O23 C31 O22 126.3(3) . . ?
O23 C31 C25 118.7(3) . . ?
O22 C31 C25 114.8(3) . . ?
O25 C32 O24 124.3(4) . . ?
O25 C32 C28 121.1(4) . . ?
O24 C32 C28 114.6(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 121.0(4) . . ?
C35 C36 C37 119.3(4) . . ?
C35 C36 C40 117.0(4) . . ?
C37 C36 C40 123.7(4) . . ?
C38 C37 C36 120.0(4) . . ?
C37 C38 C33 121.3(4) . . ?
O29 C39 O30 126.5(5) . . ?
O29 C39 C33 112.6(4) . . ?
O30 C39 C33 120.6(4) . . ?
O31 C40 O32 125.1(5) . . ?
O31 C40 C36 123.6(4) . . ?
O32 C40 C36 111.3(5) . . ?
C46 C41 C42 120.4(3) . . ?
C46 C41 N1 120.5(3) . . ?
C42 C41 N1 119.0(3) . . ?
C43 C42 C41 118.8(3) . . ?
C42 C43 C44 122.2(3) . . ?
C42 C43 N3 118.5(3) . . ?
C44 C43 N3 119.2(3) . . ?
C43 C44 C45 117.8(3) . . ?
C46 C45 C44 121.9(3) . . ?
C46 C45 N5 120.2(3) . . ?
C44 C45 N5 117.9(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 111.0(3) . . ?
C52 C51 N3 105.9(3) . . ?
C51 C52 N4 109.8(3) . . ?
N6 C53 N5 111.3(3) . . ?
C55 C54 N5 105.9(3) . . ?
C54 C55 N6 110.0(3) . . ?
C61 C56 C57 120.9(3) . . ?
C61 C56 N7 119.8(3) . . ?
C57 C56 N7 119.3(3) . . ?
C58 C57 C56 118.3(3) . . ?
C57 C58 C59 122.4(3) . . ?
C57 C58 N9 120.8(3) . . ?
C59 C58 N9 116.7(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 118.5(3) . . ?
N8 C62 N7 110.4(3) . . ?
C64 C63 N8 109.7(3) . . ?
C63 C64 N7 106.7(3) . . ?
N10 C65 N9 110.7(3) . . ?
C67 C66 N10 110.2(3) . . ?
C66 C67 N9 105.5(3) . . ?
N12 C68 N11 111.2(3) . . ?
C70 C69 N12 110.3(3) . . ?
C69 C70 N11 106.1(3) . . ?
C72 C71 C76 122.3(3) . . ?
C72 C71 N13 120.0(3) . . ?
C76 C71 N13 117.6(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 118.2(3) . . ?
C76 C75 C74 121.9(3) . . ?
C76 C75 N17 119.3(3) . . ?
C74 C75 N17 118.8(3) . . ?
C71 C76 C75 117.6(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 109.3(4) . . ?
C81 C82 N15 106.1(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 119.1(3) . . ?
C88 C87 C86 118.9(3) . . ?
C87 C88 C89 121.7(3) . . ?
C87 C88 N21 118.8(3) . . ?
C89 C88 N21 119.5(3) . . ?
C90 C89 C88 117.5(3) . . ?
C91 C90 C89 122.4(3) . . ?
C91 C90 N23 118.7(3) . . ?
C89 C90 N23 118.9(3) . . ?
C86 C91 C90 118.3(3) . . ?
N20 C92 N19 110.7(3) . . ?
C94 C93 N20 109.6(3) . . ?
C93 C94 N19 106.1(3) . . ?
N22 C95 N21 111.5(3) . . ?
C97 C96 N22 110.3(3) . . ?
C96 C97 N21 106.0(3) . . ?
N24 C98 N23 111.2(3) . . ?
C100 C99 N23 105.9(3) . . ?
C99 C100 N24 110.3(3) . . ?
C102 C101 C106 121.4(3) . . ?
C102 C101 N25 118.8(3) . . ?
C106 C101 N25 119.7(3) . . ?
C103 C102 C101 117.7(3) . . ?
C102 C103 C104 122.9(3) . . ?
C102 C103 N27 118.0(3) . . ?
C104 C103 N27 119.0(3) . . ?
C103 C104 C105 117.9(3) . . ?
C104 C105 C106 121.4(3) . . ?
C104 C105 N29 119.3(3) . . ?
C106 C105 N29 119.3(3) . . ?
C105 C106 C101 118.5(3) . . ?
N26 C107 N25 111.3(3) . . ?
C109 C108 N26 110.4(3) . . ?
C108 C109 N25 105.7(3) . . ?
N28 C110 N27 110.9(4) . . ?
C112 C111 N28 109.7(4) . . ?
C111 C112 N27 105.5(3) . . ?
N30 C113 N29 111.5(4) . . ?
C115 C114 N30 109.6(4) . . ?
C114 C115 N29 105.8(4) . . ?
O53 C116 C117 98.1(10) . . ?
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 111.6(4) . . ?
O21A S3A C18 103.6(3) . . ?
O20A S3A C18 104.9(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 112.7(6) . . ?
O20B S3B C18 104(2) . . ?
O19B S3B C18 100.5(6) . . ?
C31 O22 Zn3 132.4(3) . . ?
O26A S4A O27A 114.2(7) . . ?
O26A S4A O28A 112.2(6) . . ?
O27A S4A O28A 112.6(6) . . ?
O26A S4A C26 104.9(7) . . ?
O27A S4A C26 105.1(6) . . ?
O28A S4A C26 106.9(7) . . ?
O26B S4B O28B 119.9(7) . . ?
O26B S4B O27B 108.1(6) . . ?
O28B S4B O27B 109.7(6) . . ?
O26B S4B C26 107.9(7) . . ?
O28B S4B C26 106.4(7) . . ?
O27B S4B C26 103.6(6) . . ?
C39 O29 Zn6 136.0(4) . . ?
C47 N1 C48 106.7(3) . . ?
C47 N1 C41 126.1(3) . . ?
C48 N1 C41 127.0(3) . . ?
C47 N2 C49 106.6(3) . . ?
C47 N2 Zn1 123.8(2) . . ?
C49 N2 Zn1 129.4(2) . . ?
C50 N3 C51 107.2(3) . . ?
C50 N3 C43 125.6(3) . . ?
C51 N3 C43 126.7(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 122.6(2) . 6_576 ?
C62 N7 C64 106.9(3) . . ?
C62 N7 C56 126.3(3) . . ?
C64 N7 C56 126.8(3) . . ?
C62 N8 C63 106.3(3) . . ?
C62 N8 Zn1 127.5(3) . . ?
C63 N8 Zn1 126.3(3) . . ?
C65 N9 C67 107.5(3) . . ?
C65 N9 C58 128.5(3) . . ?
C67 N9 C58 123.7(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 105.6(3) . . ?
C68 N12 Zn5 128.4(3) . . ?
C69 N12 Zn5 125.7(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 107.6(3) . . ?
C80 N15 C73 126.3(3) . . ?
C82 N15 C73 126.1(3) . . ?
C80 N16 C81 106.3(3) . . ?
C80 N16 Zn3 127.5(3) . . ?
C81 N16 Zn3 125.8(3) . . ?
C83 N17 C84 107.7(3) . . ?
C83 N17 C75 126.8(3) . . ?
C84 N17 C75 125.5(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 106.9(3) . . ?
C92 N19 C86 125.9(3) . . ?
C94 N19 C86 127.0(3) . . ?
C92 N20 C93 106.6(3) . . ?
C92 N20 Zn3 125.2(3) . . ?
C93 N20 Zn3 127.5(3) . . ?
C95 N21 C97 106.6(3) . . ?
C95 N21 C88 125.5(3) . . ?
C97 N21 C88 127.2(3) . . ?
C95 N22 C96 105.7(3) . . ?
C95 N22 Zn4 125.6(2) . . ?
C96 N22 Zn4 128.3(2) . . ?
C98 N23 C99 107.2(3) . . ?
C98 N23 C90 126.1(3) . . ?
C99 N23 C90 126.6(3) . . ?
C98 N24 C100 105.3(3) . . ?
C98 N24 Zn2 127.6(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 126.3(3) . . ?
C107 N26 C108 105.4(3) . . ?
C107 N26 Zn4 127.7(2) . . ?
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 125.4(3) . . ?
C111 N28 Zn5 127.6(3) . . ?
C113 N29 C115 107.1(3) . . ?
C113 N29 C105 126.3(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 2.026(3) . ?
Zn1 N2 2.026(3) . ?
Zn1 O36 2.064(3) . ?
Zn1 O8 2.105(3) . ?
Zn1 O1 2.107(3) . ?
Zn2 N4 2.125(3) . ?
Zn2 N14 2.151(3) . ?
Zn2 N18 2.151(3) 5_677 ?
Zn2 O38 2.158(3) . ?
Zn2 O37 2.162(3) . ?
Zn2 N24 2.175(3) 6_576 ?
Zn3 O15 1.938(3) . ?
Zn3 O22 1.940(3) . ?
Zn3 N16 1.997(3) . ?
Zn3 N20 2.003(3) . ?
Zn4 O39 2.129(3) . ?
Zn4 N22 2.137(3) . ?
Zn4 O40 2.150(3) . ?
Zn4 N26 2.158(3) . ?
Zn4 N10 2.169(3) . ?
Zn4 N6 2.179(3) 6_575 ?
Zn5 N28 2.109(3) . ?
Zn5 N28 2.109(3) 5_576 ?
Zn5 N12 2.133(3) 5_576 ?
Zn5 N12 2.133(3) . ?
Zn5 O41 2.177(3) . ?
Zn5 O41 2.177(3) 5_576 ?
Zn6 O29 1.925(4) 2 ?
Zn6 O29 1.925(4) . ?
Zn6 N30 1.990(4) . ?
Zn6 N30 1.990(4) 2 ?
S1 O13 1.432(3) . ?
S1 O12 1.449(3) . ?
S1 O14 1.469(3) . ?
S1 C10 1.778(4) . ?
S2 O6 1.449(3) . ?
S2 O5 1.460(3) . ?
S2 O7 1.460(3) . ?
S2 C2 1.780(4) . ?
S5 O33B 1.293(10) . ?
S5 O34A 1.399(6) . ?
S5 O35A 1.419(4) . ?
S5 O34B 1.465(15) . ?
S5 O33A 1.527(4) . ?
S5 O35B 1.725(10) . ?
S5 C34 1.769(4) . ?
C1 C2 1.389(5) . ?
C1 C6 1.402(5) . ?
C1 C7 1.514(5) . ?
C2 C3 1.395(5) . ?
C3 C4 1.390(5) . ?
C4 C5 1.389(6) . ?
C4 C8 1.499(5) . ?
C5 C6 1.377(5) . ?
C7 O1 1.250(5) . ?
C7 O2 1.255(5) . ?
C8 O3 1.222(5) . ?
C8 O4 1.314(5) . ?
C9 C10 1.388(6) . ?
C9 C14 1.398(6) . ?
C9 C15 1.522(5) . ?
C10 C11 1.393(5) . ?
C11 C12 1.390(5) . ?
C12 C13 1.384(6) . ?
C12 C16 1.497(5) . ?
C13 C14 1.388(6) . ?
C15 O8 1.248(5) . ?
C15 O9 1.251(5) . ?
C16 O10 1.201(5) . ?
C16 O11 1.319(5) . ?
C17 C22 1.395(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 1.393(5) . ?
C20 C21 1.399(6) . ?
C20 C24 1.492(5) . ?
C21 C22 1.382(6) . ?
C23 O16 1.238(5) . ?
C23 O15 1.271(5) . ?
C24 O18 1.205(5) . ?
C24 O17 1.326(4) . ?
C25 C26 1.392(5) . ?
C25 C30 1.394(5) . ?
C25 C31 1.525(5) . ?
C26 C27 1.392(5) . ?
C26 S4A 1.785(10) . ?
C26 S4B 1.788(10) . ?
C27 C28 1.385(5) . ?
C28 C29 1.391(5) . ?
C28 C32 1.493(5) . ?
C29 C30 1.386(5) . ?
C31 O23 1.245(5) . ?
C31 O22 1.263(5) . ?
C32 O25 1.225(5) . ?
C32 O24 1.307(5) . ?
C33 C34 1.401(6) . ?
C33 C38 1.405(6) . ?
C33 C39 1.513(6) . ?
C34 C35 1.396(6) . ?
C35 C36 1.382(6) . ?
C36 C37 1.390(7) . ?
C36 C40 1.526(6) . ?
C37 C38 1.393(7) . ?
C39 O29 1.244(5) . ?
C39 O30 1.253(6) . ?
C40 O31 1.184(6) . ?
C40 O32 1.341(5) . ?
C41 C46 1.394(5) . ?
C41 C42 1.398(5) . ?
C41 N1 1.421(4) . ?
C42 C43 1.383(5) . ?
C43 C44 1.386(5) . ?
C43 N3 1.425(4) . ?
C44 C45 1.392(5) . ?
C45 C46 1.388(5) . ?
C45 N5 1.431(4) . ?
C47 N2 1.313(5) . ?
C47 N1 1.367(4) . ?
C48 C49 1.350(5) . ?
C48 N1 1.388(4) . ?
C49 N2 1.372(5) . ?
C50 N4 1.317(5) . ?
C50 N3 1.359(4) . ?
C51 C52 1.361(5) . ?
C51 N3 1.380(4) . ?
C52 N4 1.380(5) . ?
C53 N6 1.323(5) . ?
C53 N5 1.348(5) . ?
C54 C55 1.350(5) . ?
C54 N5 1.387(5) . ?
C55 N6 1.388(5) . ?
C56 C61 1.389(5) . ?
C56 C57 1.398(5) . ?
C56 N7 1.428(5) . ?
C57 C58 1.384(5) . ?
C58 C59 1.385(5) . ?
C58 N9 1.427(4) . ?
C59 C60 1.385(5) . ?
C60 C61 1.387(5) . ?
C60 N11 1.421(4) . ?
C62 N8 1.322(5) . ?
C62 N7 1.360(5) . ?
C63 C64 1.339(5) . ?
C63 N8 1.384(5) . ?
C64 N7 1.384(5) . ?
C65 N10 1.318(5) . ?
C65 N9 1.358(5) . ?
C66 C67 1.355(5) . ?
C66 N10 1.380(5) . ?
C67 N9 1.386(5) . ?
C68 N12 1.317(5) . ?
C68 N11 1.354(5) . ?
C69 C70 1.348(6) . ?
C69 N12 1.369(5) . ?
C70 N11 1.374(5) . ?
C71 C72 1.380(5) . ?
C71 C76 1.387(5) . ?
C71 N13 1.425(4) . ?
C72 C73 1.387(5) . ?
C73 C74 1.385(5) . ?
C73 N15 1.427(5) . ?
C74 C75 1.390(5) . ?
C75 C76 1.387(5) . ?
C75 N17 1.430(4) . ?
C77 N14 1.327(5) . ?
C77 N13 1.350(5) . ?
C78 C79 1.352(5) . ?
C78 N14 1.381(5) . ?
C79 N13 1.386(5) . ?
C80 N16 1.319(5) . ?
C80 N15 1.345(5) . ?
C81 C82 1.345(6) . ?
C81 N16 1.392(5) . ?
C82 N15 1.390(5) . ?
C83 N18 1.323(5) . ?
C83 N17 1.360(5) . ?
C84 C85 1.358(5) . ?
C84 N17 1.374(5) . ?
C85 N18 1.373(5) . ?
C86 C91 1.385(5) . ?
C86 C87 1.391(5) . ?
C86 N19 1.427(5) . ?
C87 C88 1.386(5) . ?
C88 C89 1.392(5) . ?
C88 N21 1.428(4) . ?
C89 C90 1.389(5) . ?
C90 C91 1.388(5) . ?
C90 N23 1.435(4) . ?
C92 N20 1.318(5) . ?
C92 N19 1.359(5) . ?
C93 C94 1.351(5) . ?
C93 N20 1.382(5) . ?
C94 N19 1.393(4) . ?
C95 N22 1.320(4) . ?
C95 N21 1.354(5) . ?
C96 C97 1.351(5) . ?
C96 N22 1.375(5) . ?
C97 N21 1.389(5) . ?
C98 N24 1.323(5) . ?
C98 N23 1.353(5) . ?
C99 C100 1.348(5) . ?
C99 N23 1.385(5) . ?
C100 N24 1.387(5) . ?
C101 C102 1.387(5) . ?
C101 C106 1.392(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 1.426(5) . ?
C107 N26 1.319(5) . ?
C107 N25 1.358(5) . ?
C108 C109 1.353(5) . ?
C108 N26 1.383(5) . ?
C109 N25 1.383(5) . ?
C110 N28 1.312(5) . ?
C110 N27 1.348(5) . ?
C111 C112 1.353(6) . ?
C111 N28 1.386(5) . ?
C112 N27 1.379(5) . ?
C113 N30 1.316(5) . ?
C113 N29 1.343(5) . ?
C114 C115 1.354(7) . ?
C114 N30 1.382(6) . ?
C115 N29 1.391(5) . ?
C116 O53 1.478(10) . ?
C116 C117 1.567(18) . ?
S3A O21A 1.443(5) . ?
S3A O20A 1.447(6) . ?
S3A O19A 1.475(5) . ?
S3B O21B 1.440(12) . ?
S3B O20B 1.458(17) . ?
S3B O19B 1.466(11) . ?
S4A O26A 1.453(9) . ?
S4A O27A 1.456(10) . ?
S4A O28A 1.473(10) . ?
S4B O26B 1.405(9) . ?
S4B O28B 1.413(10) . ?
S4B O27B 1.528(10) . ?
