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#$Date: 2024-07-05 19:36:42 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293094 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/58/7715830.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_7715830
loop_
_publ_author_name
'Salomón-Flores, María K'
'Valdes-García, Josue'
'Viviano-Posadas, Alejandro O'
'Martínez-Otero, Diego'
'Barroso-Flores, Joaquín'
'Bazany-Rodríguez, Iván J'
'Dorazco-González, Alejandro'
_publ_section_title
;
 Molecular two-point recognition of fructosyl valine and fructosyl glycyl
 histidine in water by fluorescent Zn(II)-terpyridine complexes bearing
 boronic acids.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8692
_journal_page_last               8708
_journal_paper_doi               10.1039/d4dt00260a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'3(C31 H23 Br2 N4 Zn), Br4 Zn, 2.774(C2 H3 N), 0.226(C2 H6 O), Br'
_chemical_formula_sum            'C99 H82.68 Br11 N14.77 O2.23 Zn4'
_chemical_formula_weight         2655.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-05 deposited with the CCDC.	2024-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                87.8007(11)
_cell_angle_beta                 84.5345(11)
_cell_angle_gamma                88.1333(12)
_cell_formula_units_Z            2
_cell_length_a                   11.9341(7)
_cell_length_b                   13.9809(8)
_cell_length_c                   29.8353(17)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.26
_cell_volume                     4949.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            91894
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.786
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    5.455
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
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. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2606
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.492
_refine_diff_density_min         -1.448
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1689
_refine_ls_number_reflns         22705
_refine_ls_number_restraints     3001
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0357P)²+11.8510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18031
_reflns_number_total             22705
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00260a2.cif
_cod_data_source_block           150DGA22_0m
_cod_depositor_comments
'Adding full bibliography for 7715829--7715830.cif.'
_cod_database_code               7715830
_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   0.429
_shelx_estimated_absorpt_t_max   0.612
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.39532(3) 0.88821(3) 0.48304(2) 0.02372(8) Uani 1 1 d . . . . .
Br2 Br 1.26874(3) 1.15213(3) 0.45986(2) 0.02333(8) Uani 1 1 d . . . . .
Zn1 Zn 1.24835(3) 1.00485(3) 0.50336(2) 0.01834(9) Uani 1 1 d . . . . .
N1 N 1.1353(2) 0.9297(2) 0.55062(10) 0.0168(6) Uani 1 1 d . . . . .
N2 N 1.2741(2) 1.0605(2) 0.56932(11) 0.0203(6) Uani 1 1 d . . . . .
N3 N 1.1269(2) 0.9358(2) 0.46420(10) 0.0199(6) Uani 1 1 d . . . . .
N4 N 0.8438(2) 0.6321(2) 0.71360(10) 0.0166(6) Uani 1 1 d . . . . .
C1 C 1.1474(3) 0.9366(3) 0.59461(12) 0.0181(7) Uani 1 1 d . . . . .
C2 C 1.0908(3) 0.8770(2) 0.62680(12) 0.0179(7) Uani 1 1 d . . . . .
H2 H 1.101022 0.881284 0.657835 0.022 Uiso 1 1 calc R U . . .
C3 C 1.0182(3) 0.8103(2) 0.61240(12) 0.0167(7) Uani 1 1 d . . . . .
C4 C 1.0065(3) 0.8035(2) 0.56662(12) 0.0180(7) Uani 1 1 d . . . . .
H4 H 0.958795 0.757669 0.556235 0.022 Uiso 1 1 calc R U . . .
C5 C 1.0667(3) 0.8657(2) 0.53661(12) 0.0172(7) Uani 1 1 d . . . . .
C6 C 1.2205(3) 1.0146(3) 0.60541(13) 0.0194(7) Uani 1 1 d . . . . .
C7 C 1.2281(3) 1.0426(3) 0.64898(13) 0.0231(8) Uani 1 1 d . . . . .
H7 H 1.189703 1.008985 0.673803 0.028 Uiso 1 1 calc R U . . .
C8 C 1.2927(3) 1.1206(3) 0.65591(15) 0.0279(9) Uani 1 1 d . . . . .
H8 H 1.299397 1.141135 0.685508 0.033 Uiso 1 1 calc R U . . .
C9 C 1.3469(3) 1.1678(3) 0.61899(15) 0.0281(9) Uani 1 1 d . . . . .
H9 H 1.391623 1.221379 0.622790 0.034 Uiso 1 1 calc R U . . .
C10 C 1.3353(3) 1.1360(3) 0.57615(14) 0.0237(8) Uani 1 1 d . . . . .
H10 H 1.372272 1.169033 0.550818 0.028 Uiso 1 1 calc R U . . .
C11 C 1.0602(3) 0.8707(2) 0.48686(12) 0.0179(7) Uani 1 1 d . . . . .
C12 C 0.9920(3) 0.8122(3) 0.46499(13) 0.0213(7) Uani 1 1 d . . . . .
H12 H 0.944562 0.767534 0.481634 0.026 Uiso 1 1 calc R U . . .
C13 C 0.9949(3) 0.8205(3) 0.41838(13) 0.0252(8) Uani 1 1 d . . . . .
H13 H 0.949631 0.781296 0.402532 0.030 Uiso 1 1 calc R U . . .
C14 C 1.0649(3) 0.8870(3) 0.39528(13) 0.0269(8) Uani 1 1 d . . . . .
H14 H 1.068730 0.893722 0.363371 0.032 Uiso 1 1 calc R U . . .
C15 C 1.1288(3) 0.9429(3) 0.41938(13) 0.0251(8) Uani 1 1 d . . . . .
H15 H 1.176261 0.988541 0.403436 0.030 Uiso 1 1 calc R U . . .
C16 C 0.9539(3) 0.7490(2) 0.64671(11) 0.0152(7) Uani 1 1 d . . . . .
C17 C 0.8797(3) 0.7904(2) 0.68167(12) 0.0154(7) Uani 1 1 d . . . . .
C18 C 0.8585(3) 0.8903(3) 0.68407(13) 0.0212(8) Uani 1 1 d . . . . .
H18 H 0.896842 0.932304 0.662441 0.025 Uiso 1 1 calc R U . . .
C19 C 0.7832(3) 0.9278(3) 0.71723(13) 0.0244(8) Uani 1 1 d . . . . .
H19 H 0.770748 0.995123 0.718806 0.029 Uiso 1 1 calc R U . . .
C20 C 0.7255(3) 0.8657(3) 0.74854(13) 0.0267(8) Uani 1 1 d . . . . .
H20 H 0.672262 0.891716 0.770871 0.032 Uiso 1 1 calc R U . . .
C21 C 0.7433(3) 0.7685(3) 0.74798(12) 0.0217(8) Uani 1 1 d . . . . .
H21 H 0.702978 0.727643 0.769540 0.026 Uiso 1 1 calc R U . . .
C22 C 0.8227(3) 0.7301(3) 0.71471(12) 0.0166(7) Uani 1 1 d . . . . .
C23 C 0.9096(3) 0.5937(3) 0.68011(12) 0.0177(7) Uani 1 1 d . . . . .
H23 H 0.919541 0.526066 0.679497 0.021 Uiso 1 1 calc R U . . .
C24 C 0.9643(3) 0.6505(3) 0.64586(12) 0.0177(7) Uani 1 1 d . . . . .
H24 H 1.008921 0.621149 0.621810 0.021 Uiso 1 1 calc R U . . .
C25 C 0.7952(3) 0.5673(3) 0.75096(12) 0.0222(8) Uani 1 1 d . . . . .
H25A H 0.816528 0.500127 0.744030 0.027 Uiso 1 1 calc R U . . .
H25B H 0.712016 0.573802 0.753192 0.027 Uiso 1 1 calc R U . . .
C26 C 0.8363(3) 0.5905(3) 0.79570(11) 0.0241(8) Uani 1 1 d D . . . .
C27 C 0.9445(5) 0.6243(9) 0.7965(2) 0.031(2) Uani 0.634(15) 1 d D U P A 1
H27 H 0.992852 0.630066 0.769397 0.037 Uiso 0.634(15) 1 calc R U P A 1
C28 C 0.9818(6) 0.6496(8) 0.8371(3) 0.0350(19) Uani 0.634(15) 1 d D U P A 1
H28 H 1.055458 0.672995 0.837558 0.042 Uiso 0.634(15) 1 calc R U P A 1
C29 C 0.9119(9) 0.6407(9) 0.8768(2) 0.0350(19) Uani 0.634(15) 1 d D U P A 1
H29 H 0.938198 0.656674 0.904557 0.042 Uiso 0.634(15) 1 calc R U P A 1
C30 C 0.8035(8) 0.6085(15) 0.8759(2) 0.0319(17) Uani 0.634(15) 1 d D U P A 1
H30 H 0.755311 0.602788 0.903078 0.038 Uiso 0.634(15) 1 calc R U P A 1
C31 C 0.7653(8) 0.585(2) 0.8354(3) 0.029(2) Uani 0.634(15) 1 d D U P A 1
H31 H 0.690302 0.564425 0.834815 0.035 Uiso 0.634(15) 1 calc R U P A 1
C27A C 0.9482(6) 0.6018(18) 0.8026(4) 0.034(3) Uani 0.366(15) 1 d D U P A 2
H27A H 1.004862 0.598340 0.778051 0.041 Uiso 0.366(15) 1 calc R U P A 2
C28A C 0.9770(11) 0.6181(14) 0.8456(5) 0.035(2) Uani 0.366(15) 1 d D U P A 2
H28A H 1.053606 0.626619 0.850347 0.042 Uiso 0.366(15) 1 calc R U P A 2
C29A C 0.8946(16) 0.6221(17) 0.8816(4) 0.035(2) Uani 0.366(15) 1 d D U P A 2
H29A H 0.914917 0.631863 0.911068 0.042 Uiso 0.366(15) 1 calc R U P A 2
C30A C 0.7825(13) 0.612(3) 0.8745(4) 0.033(2) Uani 0.366(15) 1 d D U P A 2
H30A H 0.725235 0.619733 0.898595 0.039 Uiso 0.366(15) 1 calc R U P A 2
C31A C 0.7542(12) 0.590(4) 0.8321(5) 0.030(3) Uani 0.366(15) 1 d D U P A 2
H31A H 0.679163 0.573838 0.827901 0.036 Uiso 0.366(15) 1 calc R U P A 2
Br3 Br 0.85597(3) 0.15896(3) 0.25311(2) 0.03239(10) Uani 1 1 d . . . . .
Br4 Br 0.55892(3) 0.26557(3) 0.20784(2) 0.02818(9) Uani 1 1 d . . . . .
Zn2 Zn 0.67878(3) 0.24313(3) 0.26801(2) 0.01902(9) Uani 1 1 d D . . . .
N5 N 0.6716(2) 0.2854(2) 0.33516(10) 0.0145(6) Uani 1 1 d . . . . .
N7 N 0.5826(2) 0.1341(2) 0.30718(10) 0.0173(6) Uani 1 1 d . . . . .
N8 N 0.6911(3) 0.3855(2) 0.56242(10) 0.0196(6) Uani 1 1 d . . . . .
C32 C 0.7210(3) 0.3663(2) 0.34479(12) 0.0170(7) Uani 1 1 d . . . . .
C33 C 0.7268(3) 0.3918(2) 0.38901(13) 0.0186(7) Uani 1 1 d . . . . .
H33 H 0.764725 0.447527 0.395607 0.022 Uiso 1 1 calc R U . . .
C34 C 0.6754(3) 0.3333(2) 0.42364(12) 0.0168(7) Uani 1 1 d . . . . .
C35 C 0.6226(3) 0.2504(2) 0.41317(12) 0.0163(7) Uani 1 1 d . . . . .
H35 H 0.586489 0.210345 0.436234 0.020 Uiso 1 1 calc R U . . .
C36 C 0.6241(3) 0.2282(2) 0.36818(12) 0.0154(7) Uani 1 1 d . . . . .
N6 N 0.7418(13) 0.3899(5) 0.2639(3) 0.0230(6) Uani 0.634(15) 1 d D U P A 1
C37 C 0.7637(10) 0.4273(5) 0.3027(2) 0.0217(7) Uani 0.634(15) 1 d D U P A 1
C38 C 0.8185(7) 0.5135(5) 0.3038(2) 0.0233(7) Uani 0.634(15) 1 d D U P A 1
H38 H 0.834472 0.538382 0.331573 0.028 Uiso 0.634(15) 1 calc R U P A 1
C39 C 0.8491(6) 0.5620(4) 0.2634(3) 0.0246(8) Uani 0.634(15) 1 d D U P A 1
H39 H 0.885510 0.621430 0.263213 0.029 Uiso 0.634(15) 1 calc R U P A 1
C40 C 0.8267(6) 0.5240(4) 0.2235(2) 0.0250(8) Uani 0.634(15) 1 d D U P A 1
H40 H 0.846434 0.557045 0.195620 0.030 Uiso 0.634(15) 1 calc R U P A 1
C41 C 0.7745(6) 0.4361(4) 0.2249(2) 0.0245(7) Uani 0.634(15) 1 d D U P A 1
H41 H 0.761784 0.408121 0.197373 0.029 Uiso 0.634(15) 1 calc R U P A 1
N6A N 0.740(2) 0.3901(7) 0.2672(4) 0.0231(7) Uani 0.366(15) 1 d D U P A 2
C37A C 0.7577(18) 0.4221(8) 0.3077(3) 0.0222(7) Uani 0.366(15) 1 d D U P A 2
C38A C 0.8045(12) 0.5106(7) 0.3125(3) 0.0232(8) Uani 0.366(15) 1 d D U P A 2
H38A H 0.819005 0.531003 0.341339 0.028 Uiso 0.366(15) 1 calc R U P A 2
C39A C 0.8296(11) 0.5681(5) 0.2743(4) 0.0243(8) Uani 0.366(15) 1 d D U P A 2
H39A H 0.861699 0.628732 0.276654 0.029 Uiso 0.366(15) 1 calc R U P A 2
C40A C 0.8079(10) 0.5373(6) 0.2329(3) 0.0248(8) Uani 0.366(15) 1 d D U P A 2
H40A H 0.825040 0.575904 0.206437 0.030 Uiso 0.366(15) 1 calc R U P A 2
C41A C 0.7602(11) 0.4481(6) 0.2306(3) 0.0244(8) Uani 0.366(15) 1 d D U P A 2
H41A H 0.741130 0.427858 0.202336 0.029 Uiso 0.366(15) 1 calc R U P A 2
C42 C 0.5709(3) 0.1426(2) 0.35219(11) 0.0144(6) Uani 1 1 d . . . . .
C43 C 0.5096(3) 0.0783(3) 0.38094(12) 0.0184(7) Uani 1 1 d . . . . .
H43 H 0.502138 0.085971 0.412600 0.022 Uiso 1 1 calc R U . . .
C44 C 0.4598(3) 0.0030(3) 0.36227(13) 0.0222(8) Uani 1 1 d . . . . .
H44 H 0.416730 -0.041483 0.380956 0.027 Uiso 1 1 calc R U . . .
C45 C 0.4736(3) -0.0064(3) 0.31625(14) 0.0257(8) Uani 1 1 d . . . . .
H45 H 0.441222 -0.058163 0.302844 0.031 Uiso 1 1 calc R U . . .
C46 C 0.5350(3) 0.0601(3) 0.28997(13) 0.0246(8) Uani 1 1 d . . . . .
H46 H 0.543873 0.053186 0.258270 0.030 Uiso 1 1 calc R U . . .
C47 C 0.6781(3) 0.3583(2) 0.47143(12) 0.0165(7) Uani 1 1 d . . . . .
C48 C 0.5778(3) 0.3687(2) 0.50065(12) 0.0158(7) Uani 1 1 d . . . . .
C49 C 0.4693(3) 0.3671(2) 0.48513(13) 0.0187(7) Uani 1 1 d . . . . .
H49 H 0.462608 0.359971 0.453964 0.022 Uiso 1 1 calc R U . . .
C50 C 0.3739(3) 0.3757(2) 0.51425(13) 0.0212(8) Uani 1 1 d . . . . .
H50 H 0.301790 0.374867 0.503288 0.025 Uiso 1 1 calc R U . . .
C51 C 0.3832(3) 0.3857(2) 0.56023(13) 0.0213(8) Uani 1 1 d . . . . .
H51 H 0.316688 0.390507 0.580322 0.026 Uiso 1 1 calc R U . . .
C52 C 0.4865(3) 0.3888(2) 0.57701(13) 0.0204(7) Uani 1 1 d . . . . .
H52 H 0.491370 0.395470 0.608329 0.024 Uiso 1 1 calc R U . . .
C53 C 0.5849(3) 0.3819(2) 0.54706(12) 0.0172(7) Uani 1 1 d . . . . .
C54 C 0.7843(3) 0.3811(3) 0.53415(13) 0.0216(8) Uani 1 1 d . . . . .
H54 H 0.855244 0.386828 0.545618 0.026 Uiso 1 1 calc R U . . .
C55 C 0.7808(3) 0.3684(3) 0.48854(13) 0.0209(7) Uani 1 1 d . . . . .
H55 H 0.848498 0.366701 0.469049 0.025 Uiso 1 1 calc R U . . .
C56 C 0.7040(4) 0.3906(3) 0.61158(13) 0.0264(8) Uani 1 1 d . . . . .
H56A H 0.784547 0.380496 0.616276 0.032 Uiso 1 1 calc R U . . .
H56B H 0.662196 0.337762 0.627821 0.032 Uiso 1 1 calc R U . . .
C57 C 0.6626(3) 0.4841(3) 0.63200(12) 0.0191(7) Uani 1 1 d . . . . .
C58 C 0.6938(3) 0.5710(3) 0.61159(12) 0.0203(7) Uani 1 1 d . . . . .
H58 H 0.739384 0.573001 0.583687 0.024 Uiso 1 1 calc R U . . .
C59 C 0.6575(3) 0.6559(3) 0.63248(13) 0.0226(8) Uani 1 1 d . . . . .
H59 H 0.678450 0.716000 0.618767 0.027 Uiso 1 1 calc R U . . .
C60 C 0.5911(3) 0.6525(3) 0.67313(13) 0.0243(8) Uani 1 1 d . . . . .
H60 H 0.567004 0.710248 0.687318 0.029 Uiso 1 1 calc R U . . .
C61 C 0.5597(3) 0.5655(3) 0.69318(13) 0.0253(8) Uani 1 1 d . . . . .
H61 H 0.513648 0.563619 0.720956 0.030 Uiso 1 1 calc R U . . .
C62 C 0.5954(3) 0.4810(3) 0.67282(13) 0.0232(8) Uani 1 1 d . . . . .
H62 H 0.574221 0.421154 0.686656 0.028 Uiso 1 1 calc R U . . .
Br5 Br 0.26592(4) 1.24962(3) 0.00645(2) 0.03746(11) Uani 1 1 d . . . . .
Br6 Br -0.03698(4) 1.17801(4) -0.02521(2) 0.04085(12) Uani 1 1 d . . . . .
Zn3 Zn 0.13991(4) 1.12044(3) -0.00078(2) 0.02479(10) Uani 1 1 d D . . . .
N9 N 0.2341(3) 0.9991(2) 0.01999(11) 0.0262(7) Uani 1 1 d . . . . .
N12 N 0.5712(3) 0.6333(2) 0.10859(10) 0.0212(6) Uani 1 1 d . . . . .
C63 C 0.3012(3) 0.9512(3) -0.01060(13) 0.0256(8) Uani 1 1 d D . . . .
C64 C 0.3743(3) 0.8776(3) 0.00280(14) 0.0269(9) Uani 1 1 d . . . . .
H64 H 0.421837 0.843665 -0.018896 0.032 Uiso 1 1 calc R U . . .
C65 C 0.3759(3) 0.8550(3) 0.04880(14) 0.0250(8) Uani 1 1 d . . . . .
C66 C 0.3038(3) 0.9052(3) 0.07956(14) 0.0257(8) Uani 1 1 d . . . . .
H66 H 0.303219 0.890574 0.110945 0.031 Uiso 1 1 calc R U . . .
C67 C 0.2329(3) 0.9765(3) 0.06390(13) 0.0253(8) Uani 1 1 d D . . . .
N10 N 0.2197(12) 1.0601(10) -0.0631(3) 0.024(2) Uani 0.634(15) 1 d D U P A 1
C68 C 0.2910(15) 0.9854(12) -0.0580(2) 0.024(2) Uani 0.634(15) 1 d D U P A 1
C69 C 0.3476(10) 0.9406(8) -0.0947(4) 0.027(2) Uani 0.634(15) 1 d D U P A 1
H69 H 0.398048 0.887792 -0.090452 0.032 Uiso 0.634(15) 1 calc R U P A 1
C70 C 0.3289(9) 0.9748(7) -0.1374(3) 0.0279(19) Uani 0.634(15) 1 d D U P A 1
H70 H 0.365982 0.945304 -0.163122 0.033 Uiso 0.634(15) 1 calc R U P A 1
C71 C 0.2554(8) 1.0525(8) -0.1425(3) 0.0278(18) Uani 0.634(15) 1 d D U P A 1
H71 H 0.241700 1.077249 -0.171671 0.033 Uiso 0.634(15) 1 calc R U P A 1
C72 C 0.2027(9) 1.0932(8) -0.1044(3) 0.0255(19) Uani 0.634(15) 1 d D U P A 1
H72 H 0.152565 1.146579 -0.107708 0.031 Uiso 0.634(15) 1 calc R U P A 1
N10A N 0.203(2) 1.0480(17) -0.0624(5) 0.025(3) Uani 0.366(15) 1 d D U P A 2
C68A C 0.278(3) 0.974(2) -0.0581(4) 0.024(3) Uani 0.366(15) 1 d D U P A 2
C69A C 0.3245(18) 0.9247(16) -0.0953(6) 0.027(3) Uani 0.366(15) 1 d D U P A 2
H69A H 0.371753 0.869618 -0.091208 0.032 Uiso 0.366(15) 1 calc R U P A 2
C70A C 0.3020(15) 0.9552(13) -0.1378(6) 0.028(3) Uani 0.366(15) 1 d D U P A 2
H70A H 0.335643 0.923599 -0.163600 0.034 Uiso 0.366(15) 1 calc R U P A 2
C71A C 0.2289(16) 1.0334(13) -0.1422(6) 0.029(3) Uani 0.366(15) 1 d D U P A 2
H71A H 0.212955 1.057540 -0.171211 0.035 Uiso 0.366(15) 1 calc R U P A 2
C72A C 0.1796(18) 1.0757(15) -0.1038(6) 0.028(3) Uani 0.366(15) 1 d D U P A 2
H72A H 0.126230 1.126828 -0.106990 0.034 Uiso 0.366(15) 1 calc R U P A 2
N11 N 0.0751(11) 1.0854(8) 0.0691(2) 0.026(2) Uani 0.634(15) 1 d D U P A 1
C73 C 0.1402(10) 1.0258(8) 0.0923(4) 0.0243(19) Uani 0.634(15) 1 d D U P A 1
C74 C 0.1216(10) 1.0090(8) 0.1381(4) 0.031(2) Uani 0.634(15) 1 d D U P A 1
H74 H 0.169406 0.966127 0.153472 0.037 Uiso 0.634(15) 1 calc R U P A 1
C75 C 0.0314(9) 1.0564(7) 0.1612(4) 0.035(2) Uani 0.634(15) 1 d D U P A 1
H75 H 0.016551 1.046956 0.192841 0.042 Uiso 0.634(15) 1 calc R U P A 1
C76 C -0.0359(9) 1.1170(7) 0.1377(3) 0.033(2) Uani 0.634(15) 1 d D U P A 1
H76 H -0.098517 1.149603 0.152951 0.040 Uiso 0.634(15) 1 calc R U P A 1
C77 C -0.0128(10) 1.1306(8) 0.0918(4) 0.031(2) Uani 0.634(15) 1 d D U P A 1
H77 H -0.059969 1.172930 0.075772 0.037 Uiso 0.634(15) 1 calc R U P A 1
N11A N 0.090(2) 1.0989(15) 0.0715(3) 0.025(3) Uani 0.366(15) 1 d D U P A 2
C73A C 0.1545(17) 1.0370(14) 0.0939(7) 0.027(3) Uani 0.366(15) 1 d D U P A 2
C74A C 0.1401(17) 1.0241(15) 0.1402(7) 0.029(3) Uani 0.366(15) 1 d D U P A 2
H74A H 0.186880 0.979791 0.155332 0.035 Uiso 0.366(15) 1 calc R U P A 2
C75A C 0.0561(15) 1.0769(13) 0.1641(6) 0.030(3) Uani 0.366(15) 1 d D U P A 2
H75A H 0.044482 1.069457 0.195986 0.036 Uiso 0.366(15) 1 calc R U P A 2
C76A C -0.0103(15) 1.1403(12) 0.1413(6) 0.033(3) Uani 0.366(15) 1 d D U P A 2
H76A H -0.068550 1.177103 0.157093 0.040 Uiso 0.366(15) 1 calc R U P A 2
C77A C 0.0091(17) 1.1495(14) 0.0952(6) 0.031(3) Uani 0.366(15) 1 d D U P A 2
H77A H -0.036782 1.193499 0.079474 0.037 Uiso 0.366(15) 1 calc R U P A 2
C78 C 0.4482(3) 0.7770(3) 0.06692(13) 0.0228(8) Uani 1 1 d . . . . .
C79 C 0.4322(3) 0.6798(3) 0.05738(12) 0.0204(7) Uani 1 1 d . . . . .
C80 C 0.3526(3) 0.6520(3) 0.02870(13) 0.0245(8) Uani 1 1 d . . . . .
H80 H 0.307430 0.699353 0.014695 0.029 Uiso 1 1 calc R U . . .
C81 C 0.3398(3) 0.5568(3) 0.02086(14) 0.0265(8) Uani 1 1 d . . . . .
H81 H 0.287184 0.538828 0.000972 0.032 Uiso 1 1 calc R U . . .
C82 C 0.4047(3) 0.4860(3) 0.04229(13) 0.0242(8) Uani 1 1 d . . . . .
H82 H 0.395867 0.420518 0.036409 0.029 Uiso 1 1 calc R U . . .
C83 C 0.4794(3) 0.5098(3) 0.07111(12) 0.0212(7) Uani 1 1 d . . . . .
H83 H 0.520738 0.460973 0.085968 0.025 Uiso 1 1 calc R U . . .
C84 C 0.4960(3) 0.6072(3) 0.07919(12) 0.0195(7) Uani 1 1 d . . . . .
C85 C 0.5856(3) 0.7249(3) 0.11658(14) 0.0265(8) Uani 1 1 d . . . . .
H85 H 0.638492 0.740698 0.136786 0.032 Uiso 1 1 calc R U . . .
C86 C 0.5249(3) 0.7981(3) 0.09598(14) 0.0264(8) Uani 1 1 d . . . . .
H86 H 0.536872 0.862924 0.102151 0.032 Uiso 1 1 calc R U . . .
C87 C 0.6341(3) 0.5586(3) 0.13408(13) 0.0235(8) Uani 1 1 d . . . . .
H87A H 0.580212 0.512043 0.148722 0.028 Uiso 1 1 calc R U . . .
H87B H 0.670363 0.589339 0.158092 0.028 Uiso 1 1 calc R U . . .
C88 C 0.7232(3) 0.5056(2) 0.10440(13) 0.0238(8) Uani 1 1 d D . . . .
C89 C 0.727(2) 0.4061(4) 0.1029(11) 0.0236(18) Uani 0.634(15) 1 d D U P A 1
H89 H 0.673863 0.369476 0.121145 0.028 Uiso 0.634(15) 1 calc R U P A 1
C90 C 0.8101(12) 0.3604(8) 0.0745(5) 0.0253(19) Uani 0.634(15) 1 d D U P A 1
H90 H 0.812226 0.292525 0.073270 0.030 Uiso 0.634(15) 1 calc R U P A 1
C91 C 0.8890(11) 0.4131(8) 0.0483(5) 0.0267(19) Uani 0.634(15) 1 d D U P A 1
H91 H 0.944852 0.381756 0.028761 0.032 Uiso 0.634(15) 1 calc R U P A 1
C92 C 0.8863(13) 0.5122(8) 0.0505(6) 0.031(2) Uani 0.634(15) 1 d D U P A 1
H92 H 0.941703 0.548432 0.033017 0.038 Uiso 0.634(15) 1 calc R U P A 1
C93 C 0.803(2) 0.5590(9) 0.0784(10) 0.029(2) Uani 0.634(15) 1 d D U P A 1
H93 H 0.800556 0.626870 0.079476 0.035 Uiso 0.634(15) 1 calc R U P A 1
C89A C 0.717(4) 0.4063(6) 0.1072(19) 0.024(3) Uani 0.366(15) 1 d D U P A 2
H89A H 0.661004 0.377254 0.127399 0.028 Uiso 0.366(15) 1 calc R U P A 2
C90A C 0.792(2) 0.3487(14) 0.0808(10) 0.026(2) Uani 0.366(15) 1 d D U P A 2
H90A H 0.786375 0.281054 0.082452 0.031 Uiso 0.366(15) 1 calc R U P A 2
C91A C 0.876(2) 0.3915(13) 0.0522(9) 0.025(2) Uani 0.366(15) 1 d D U P A 2
H91A H 0.928674 0.352738 0.034627 0.030 Uiso 0.366(15) 1 calc R U P A 2
C92A C 0.883(2) 0.4899(14) 0.0490(10) 0.028(2) Uani 0.366(15) 1 d D U P A 2
H92A H 0.940327 0.518504 0.029091 0.033 Uiso 0.366(15) 1 calc R U P A 2
C93A C 0.806(4) 0.5474(15) 0.0749(16) 0.026(3) Uani 0.366(15) 1 d D U P A 2
H93A H 0.810699 0.615123 0.072273 0.032 Uiso 0.366(15) 1 calc R U P A 2
Zn4 Zn 0.5911(5) 0.2270(4) 0.76615(16) 0.0216(5) Uani 0.5742 1 d D U P B 1
Br8 Br 0.7144(6) 0.2046(5) 0.69704(19) 0.0316(7) Uani 0.5742 1 d D U P B 1
Br9 Br 0.6652(3) 0.3467(2) 0.80947(11) 0.0365(6) Uani 0.5742 1 d D U P B 1
Br10 Br 0.5921(7) 0.0721(5) 0.8056(3) 0.0284(6) Uani 0.5742 1 d D U P B 1
Br11 Br 0.40306(13) 0.27175(13) 0.75115(5) 0.0536(4) Uani 0.5742 1 d D U P B 1
Zn4A Zn 0.5900(8) 0.2304(7) 0.7591(3) 0.0249(8) Uani 0.367 1 d D U P C 2
Br8A Br 0.7258(9) 0.2045(8) 0.6944(3) 0.0295(9) Uani 0.367 1 d D U P C 2
Br9A Br 0.6422(5) 0.3625(3) 0.80089(17) 0.0310(9) Uani 0.367 1 d D U P C 2
Br20 Br 0.5814(11) 0.0837(7) 0.8031(4) 0.0348(12) Uani 0.367 1 d D U P C 2
Br21 Br 0.41581(18) 0.27625(15) 0.72826(8) 0.0500(5) Uani 0.367 1 d D U P C 2
Zn4B Zn 0.5490(8) 0.2286(8) 0.7671(4) 0.0275(9) Uani 0.0588 1 d D U P D 3
Br8B Br 0.6254(9) 0.2188(6) 0.6898(3) 0.0450(13) Uani 0.0588 1 d D U P D 3
Br9B Br 0.6037(10) 0.3725(10) 0.7993(6) 0.0380(17) Uani 0.0588 1 d D U P D 3
Br30 Br 0.6183(13) 0.0884(10) 0.8075(6) 0.0345(17) Uani 0.0588 1 d D U P D 3
Br31 Br 0.3507(8) 0.2353(7) 0.7679(4) 0.0491(14) Uani 0.0588 1 d D U P D 3
C94 C 0.3476(7) 0.1748(7) 0.1235(3) 0.0421(19) Uani 0.780(12) 1 d D U P E 1
H94A H 0.286121 0.176271 0.103956 0.063 Uiso 0.780(12) 1 calc R U P E 1
H94B H 0.319097 0.197223 0.153323 0.063 Uiso 0.780(12) 1 calc R U P E 1
H94C H 0.377978 0.109151 0.126531 0.063 Uiso 0.780(12) 1 calc R U P E 1
C95 C 0.4373(6) 0.2377(5) 0.1037(2) 0.0302(13) Uani 0.780(12) 1 d D U P E 1
N13 N 0.5033(4) 0.2781(3) 0.08294(19) 0.0346(15) Uani 0.780(12) 1 d D U P E 1
C94A C 0.365(3) 0.177(2) 0.1340(6) 0.045(5) Uani 0.220(12) 1 d D U P E 2
H94D H 0.284183 0.181913 0.130686 0.067 Uiso 0.220(12) 1 calc R U P E 2
H94E H 0.381083 0.208876 0.161160 0.067 Uiso 0.220(12) 1 calc R U P E 2
H94F H 0.388404 0.108973 0.136444 0.067 Uiso 0.220(12) 1 calc R U P E 2
C95A C 0.428(3) 0.2222(18) 0.0943(5) 0.039(4) Uani 0.220(12) 1 d D U P E 2
N13A N 0.4689(15) 0.2460(12) 0.0610(5) 0.036(4) Uani 0.220(12) 1 d D U P E 2
Br7 Br 0.94229(3) 0.56613(3) 0.41806(2) 0.03084(10) Uani 1 1 d . . . . .
C96 C 1.0918(7) 0.6425(7) 0.1176(3) 0.0533(14) Uani 0.5218 1 d D U P F 1
H96A H 1.098560 0.572612 0.121180 0.080 Uiso 0.5218 1 calc R U P F 1
H96B H 1.142272 0.671952 0.136790 0.080 Uiso 0.5218 1 calc R U P F 1
H96C H 1.112328 0.661835 0.086062 0.080 Uiso 0.5218 1 calc R U P F 1
C97 C 0.9749(7) 0.6740(8) 0.1308(3) 0.0529(14) Uani 0.5218 1 d D U P F 1
N14 N 0.8911(7) 0.7005(6) 0.1453(3) 0.0527(15) Uani 0.5218 1 d D U P F 1
C96A C 0.7856(11) 0.7366(13) 0.1815(6) 0.0513(16) Uani 0.252 1 d D U P G 2
H96D H 0.783848 0.797558 0.196708 0.077 Uiso 0.252 1 calc R U P G 2
H96E H 0.762040 0.685356 0.203406 0.077 Uiso 0.252 1 calc R U P G 2
H96F H 0.734160 0.741014 0.157735 0.077 Uiso 0.252 1 calc R U P G 2
C97A C 0.9008(11) 0.7151(11) 0.1615(7) 0.0529(15) Uani 0.252 1 d D U P G 2
N14A N 0.9826(11) 0.6859(14) 0.1461(6) 0.0533(15) Uani 0.252 1 d D U P G 2
C101 C 1.0538(4) 0.6134(5) 0.1431(2) 0.0534(15) Uani 0.2262 1 d D U P H 3
H10A H 0.999195 0.591254 0.123484 0.080 Uiso 0.2262 1 calc R U P H 3
H10B H 1.016143 0.658065 0.164539 0.080 Uiso 0.2262 1 calc R U P H 3
H10C H 1.085121 0.558356 0.159530 0.080 Uiso 0.2262 1 calc R U P H 3
C102 C 1.1469(4) 0.6630(5) 0.1149(2) 0.0537(16) Uani 0.2262 1 d D U P H 3
H10D H 1.213850 0.619565 0.110335 0.064 Uiso 0.2262 1 calc R U P H 3
H10E H 1.122430 0.682878 0.085096 0.064 Uiso 0.2262 1 calc R U P H 3
O3 O 1.1736(16) 0.7457(8) 0.1388(5) 0.0541(16) Uani 0.2262 1 d D U P H 3
H3 H 1.154788 0.736625 0.166473 0.081 Uiso 0.2262 1 calc R U P H 3
C99 C 0.9400(6) 0.1863(2) 0.78430(8) 0.0674(17) Uani 0.3504 1 d D U P I 1
H99A H 0.937022 0.253705 0.774065 0.101 Uiso 0.3504 1 calc R U P I 1
H99B H 0.991656 0.178037 0.807888 0.101 Uiso 0.3504 1 calc R U P I 1
H99C H 0.864565 0.166891 0.796388 0.101 Uiso 0.3504 1 calc R U P I 1
C100 C 0.9823(5) 0.1235(2) 0.74408(8) 0.0678(17) Uani 0.3504 1 d D U P I 1
N15 N 1.0129(6) 0.0714(2) 0.71174(8) 0.0683(17) Uani 0.3504 1 d D U P I 1
C99A C 1.0629(2) 0.13790(15) 0.74310(14) 0.0677(17) Uani 0.3216 1 d D U P J 2
H99D H 1.064901 0.141263 0.710165 0.102 Uiso 0.3216 1 calc R U P J 2
H99E H 1.034821 0.075654 0.754544 0.102 Uiso 0.3216 1 calc R U P J 2
H99F H 1.138938 0.145585 0.751993 0.102 Uiso 0.3216 1 calc R U P J 2
C200 C 0.9837(2) 0.21890(13) 0.76304(14) 0.0679(17) Uani 0.3216 1 d D U P J 2
N15A N 0.9218(2) 0.28619(14) 0.77831(14) 0.0671(17) Uani 0.3216 1 d D U P J 2
C99C C 0.993237 0.177794 0.823895 0.0676(17) Uani 0.1711 1 d D U P K 3
H99G H 1.058912 0.218379 0.822902 0.101 Uiso 0.1711 1 calc R U P K 3
H99H H 1.012268 0.114143 0.836411 0.101 Uiso 0.1711 1 calc R U P K 3
H99I H 0.930659 0.206674 0.842929 0.101 Uiso 0.1711 1 calc R U P K 3
C400 C 0.958220 0.168591 0.775545 0.0676(17) Uani 0.1711 1 d D U P K 3
N15C N 0.932435 0.159955 0.736300 0.0680(17) Uani 0.1711 1 d D U P K 3
C99D C 1.053268 0.182087 0.712302 0.0680(17) Uani 0.157 1 d D U P L 4
H99J H 1.004587 0.138530 0.698685 0.102 Uiso 0.157 1 calc R U P L 4
H99K H 1.132132 0.167496 0.701902 0.102 Uiso 0.157 1 calc R U P L 4
H99L H 1.033919 0.248348 0.703435 0.102 Uiso 0.157 1 calc R U P L 4
C500 C 1.036133 0.169252 0.764318 0.0678(17) Uani 0.157 1 d D U P L 4
N15D N 1.020931 0.161867 0.806333 0.0677(17) Uani 0.157 1 d D U P L 4
O1 O 0.9124(3) 0.6020(2) 0.52820(11) 0.0334(7) Uani 1 1 d D . . . .
H1OA H 0.955(4) 0.562(3) 0.5400(13) 0.050 Uiso 1 1 d D U . . .
H1OB H 0.913(4) 0.595(3) 0.5003(5) 0.050 Uiso 1 1 d D U . . .
O2 O 0.9225(4) 0.3670(3) 0.69100(17) 0.0636(11) Uani 1 1 d D . . . .
H2OA H 0.878(5) 0.340(4) 0.7112(17) 0.095 Uiso 1 1 d D U . . .
H2OB H 0.954(5) 0.327(3) 0.6731(18) 0.095 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
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N2 74.49(11) . . ?
N1 Zn1 N3 73.15(11) . . ?
N2 Zn1 N3 144.49(11) . . ?
N1 Zn1 Br2 142.67(8) . . ?
N2 Zn1 Br2 97.92(8) . . ?
N3 Zn1 Br2 98.91(8) . . ?
N1 Zn1 Br1 104.07(8) . . ?
N2 Zn1 Br1 109.07(8) . . ?
N3 Zn1 Br1 92.72(8) . . ?
Br2 Zn1 Br1 112.81(2) . . ?
C5 N1 C1 120.7(3) . . ?
C5 N1 Zn1 120.3(2) . . ?
C1 N1 Zn1 118.2(2) . . ?
C10 N2 C6 118.5(3) . . ?
C10 N2 Zn1 125.5(3) . . ?
C6 N2 Zn1 115.9(2) . . ?
C15 N3 C11 118.7(3) . . ?
C15 N3 Zn1 124.0(3) . . ?
C11 N3 Zn1 116.3(2) . . ?
C23 N4 C22 121.2(3) . . ?
C23 N4 C25 118.4(3) . . ?
C22 N4 C25 120.4(3) . . ?
N1 C1 C2 121.3(3) . . ?
N1 C1 C6 114.7(3) . . ?
C2 C1 C6 123.9(3) . . ?
C1 C2 C3 118.3(3) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 C16 121.3(3) . . ?
C2 C3 C16 118.7(3) . . ?
C5 C4 C3 118.0(3) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
N1 C5 C4 121.8(3) . . ?
N1 C5 C11 113.4(3) . . ?
C4 C5 C11 124.9(3) . . ?
N2 C6 C7 122.1(3) . . ?
N2 C6 C1 115.0(3) . . ?
C7 C6 C1 122.7(3) . . ?
C6 C7 C8 119.1(4) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C9 C8 C7 118.7(4) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C8 C9 C10 119.2(4) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 122.4(4) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N3 C11 C12 122.0(3) . . ?
N3 C11 C5 114.8(3) . . ?
C12 C11 C5 123.2(3) . . ?
C13 C12 C11 118.6(3) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C14 118.9(4) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 118.9(4) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
N3 C15 C14 122.8(4) . . ?
N3 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C24 C16 C17 118.2(3) . . ?
C24 C16 C3 120.9(3) . . ?
C17 C16 C3 120.9(3) . . ?
C22 C17 C18 118.0(3) . . ?
C22 C17 C16 119.4(3) . . ?
C18 C17 C16 122.6(3) . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 119.2(3) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 122.0(3) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C22 118.8(3) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
N4 C22 C17 119.1(3) . . ?
N4 C22 C21 120.3(3) . . ?
C17 C22 C21 120.7(3) . . ?
N4 C23 C24 121.5(3) . . ?
N4 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C16 C24 C23 120.4(3) . . ?
C16 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
N4 C25 C26 111.7(3) . . ?
N4 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
N4 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C27A C26 C31A 120.1(8) . . ?
C31 C26 C27 119.5(4) . . ?
C27A C26 C25 124.5(6) . . ?
C31A C26 C25 115.1(6) . . ?
C31 C26 C25 121.1(4) . . ?
C27 C26 C25 119.2(4) . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 120.3(4) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 119.8(4) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.0(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C26 120.3(4) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C26 C27A C28A 119.6(7) . . ?
C26 C27A H27A 120.2 . . ?
C28A C27A H27A 120.2 . . ?
C27A C28A C29A 120.3(6) . . ?
C27A C28A H28A 119.8 . . ?
C29A C28A H28A 119.8 . . ?
C30A C29A C28A 119.9(5) . . ?
C30A C29A H29A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C29A C30A C31A 119.7(7) . . ?
C29A C30A H30A 120.1 . . ?
C31A C30A H30A 120.1 . . ?
C26 C31A C30A 119.8(7) . . ?
C26 C31A H31A 120.1 . . ?
C30A C31A H31A 120.1 . . ?
N5 Zn2 N7 74.77(11) . . ?
N5 Zn2 N6 74.9(2) . . ?
N7 Zn2 N6 147.8(3) . . ?
N5 Zn2 N6A 72.3(3) . . ?
N7 Zn2 N6A 145.4(4) . . ?
N5 Zn2 Br3 106.32(8) . . ?
N7 Zn2 Br3 100.57(8) . . ?
N6 Zn2 Br3 98.1(4) . . ?
N6A Zn2 Br3 98.8(7) . . ?
N5 Zn2 Br4 135.22(8) . . ?
N7 Zn2 Br4 97.89(8) . . ?
N6 Zn2 Br4 96.0(3) . . ?
N6A Zn2 Br4 97.8(5) . . ?
Br3 Zn2 Br4 118.41(2) . . ?
C36 N5 C32 120.6(3) . . ?
C36 N5 Zn2 119.5(2) . . ?
C32 N5 Zn2 119.8(2) . . ?
C46 N7 C42 118.2(3) . . ?
C46 N7 Zn2 125.1(3) . . ?
C42 N7 Zn2 116.7(2) . . ?
C54 N8 C53 121.3(3) . . ?
C54 N8 C56 117.9(3) . . ?
C53 N8 C56 120.7(3) . . ?
N5 C32 C37A 114.4(5) . . ?
N5 C32 C33 121.2(3) . . ?
C37A C32 C33 124.3(5) . . ?
N5 C32 C37 113.8(4) . . ?
C33 C32 C37 124.9(4) . . ?
C32 C33 C34 118.4(3) . . ?
C32 C33 H33 120.8 . . ?
C34 C33 H33 120.8 . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 C47 119.9(3) . . ?
C33 C34 C47 120.3(3) . . ?
C36 C35 C34 118.2(3) . . ?
C36 C35 H35 120.9 . . ?
C34 C35 H35 120.9 . . ?
N5 C36 C35 121.7(3) . . ?
N5 C36 C42 114.3(3) . . ?
C35 C36 C42 124.0(3) . . ?
C41 N6 C37 119.2(4) . . ?
C41 N6 Zn2 123.3(4) . . ?
C37 N6 Zn2 116.7(4) . . ?
N6 C37 C38 121.9(4) . . ?
N6 C37 C32 113.4(5) . . ?
C38 C37 C32 124.7(5) . . ?
C39 C38 C37 118.4(4) . . ?
C39 C38 H38 120.8 . . ?
C37 C38 H38 120.8 . . ?
C40 C39 C38 119.9(4) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 118.7(4) . . ?
C39 C40 H40 120.7 . . ?
C41 C40 H40 120.7 . . ?
N6 C41 C40 121.9(4) . . ?
N6 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C41A N6A C37A 119.1(4) . . ?
C41A N6A Zn2 126.0(6) . . ?
C37A N6A Zn2 114.9(6) . . ?
N6A C37A C32 117.2(7) . . ?
N6A C37A C38A 121.9(4) . . ?
C32 C37A C38A 120.8(7) . . ?
C39A C38A C37A 118.4(4) . . ?
C39A C38A H38A 120.8 . . ?
C37A C38A H38A 120.8 . . ?
C40A C39A C38A 119.9(4) . . ?
C40A C39A H39A 120.1 . . ?
C38A C39A H39A 120.1 . . ?
C39A C40A C41A 118.7(4) . . ?
C39A C40A H40A 120.7 . . ?
C41A C40A H40A 120.7 . . ?
N6A C41A C40A 121.8(4) . . ?
N6A C41A H41A 119.1 . . ?
C40A C41A H41A 119.1 . . ?
N7 C42 C43 122.2(3) . . ?
N7 C42 C36 114.5(3) . . ?
C43 C42 C36 123.2(3) . . ?
C44 C43 C42 118.4(3) . . ?
C44 C43 H43 120.8 . . ?
C42 C43 H43 120.8 . . ?
C45 C44 C43 119.2(3) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C46 C45 C44 119.1(4) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
N7 C46 C45 122.8(4) . . ?
N7 C46 H46 118.6 . . ?
C45 C46 H46 118.6 . . ?
C55 C47 C48 118.9(3) . . ?
C55 C47 C34 119.5(3) . . ?
C48 C47 C34 121.5(3) . . ?
C53 C48 C49 118.0(3) . . ?
C53 C48 C47 119.5(3) . . ?
C49 C48 C47 122.5(3) . . ?
C50 C49 C48 121.2(3) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C49 C50 C51 119.7(3) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C52 C51 C50 121.5(3) . . ?
C52 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C51 C52 C53 119.0(3) . . ?
C51 C52 H52 120.5 . . ?
C53 C52 H52 120.5 . . ?
N8 C53 C52 121.1(3) . . ?
N8 C53 C48 118.4(3) . . ?
C52 C53 C48 120.5(3) . . ?
N8 C54 C55 121.9(3) . . ?
N8 C54 H54 119.0 . . ?
C55 C54 H54 119.0 . . ?
C54 C55 C47 119.7(3) . . ?
C54 C55 H55 120.1 . . ?
C47 C55 H55 120.1 . . ?
N8 C56 C57 114.4(3) . . ?
N8 C56 H56A 108.7 . . ?
C57 C56 H56A 108.7 . . ?
N8 C56 H56B 108.7 . . ?
C57 C56 H56B 108.7 . . ?
H56A C56 H56B 107.6 . . ?
C58 C57 C62 120.5(3) . . ?
C58 C57 C56 121.0(3) . . ?
C62 C57 C56 118.5(3) . . ?
C57 C58 C59 119.3(3) . . ?
C57 C58 H58 120.4 . . ?
C59 C58 H58 120.4 . . ?
C60 C59 C58 120.0(4) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C61 C60 C59 120.4(4) . . ?
C61 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C60 C61 C62 120.0(4) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 C57 119.8(4) . . ?
C61 C62 H62 120.1 . . ?
C57 C62 H62 120.1 . . ?
N9 Zn3 N10 74.7(4) . . ?
N9 Zn3 N10A 73.8(7) . . ?
N9 Zn3 N11A 74.4(6) . . ?
N10A Zn3 N11A 144.2(9) . . ?
N9 Zn3 N11 73.6(4) . . ?
N10 Zn3 N11 144.1(5) . . ?
N9 Zn3 Br6 145.53(10) . . ?
N10 Zn3 Br6 100.7(4) . . ?
N10A Zn3 Br6 97.6(7) . . ?
N11A Zn3 Br6 99.5(6) . . ?
N11 Zn3 Br6 96.0(4) . . ?
N9 Zn3 Br5 102.64(10) . . ?
N10 Zn3 Br5 99.4(4) . . ?
N10A Zn3 Br5 106.2(8) . . ?
N11A Zn3 Br5 96.3(6) . . ?
N11 Zn3 Br5 103.6(3) . . ?
Br6 Zn3 Br5 111.78(2) . . ?
C67 N9 C63 121.1(3) . . ?
C67 N9 Zn3 119.1(2) . . ?
C63 N9 Zn3 119.6(3) . . ?
C85 N12 C84 121.2(3) . . ?
C85 N12 C87 118.4(3) . . ?
C84 N12 C87 120.3(3) . . ?
N9 C63 C64 120.7(4) . . ?
N9 C63 C68 113.9(6) . . ?
C64 C63 C68 125.3(6) . . ?
N9 C63 C68A 113.9(10) . . ?
C64 C63 C68A 124.8(10) . . ?
C65 C64 C63 118.6(3) . . ?
C65 C64 H64 120.7 . . ?
C63 C64 H64 120.7 . . ?
C66 C65 C64 119.1(4) . . ?
C66 C65 C78 117.5(4) . . ?
C64 C65 C78 123.4(3) . . ?
C67 C66 C65 119.2(4) . . ?
C67 C66 H66 120.4 . . ?
C65 C66 H66 120.4 . . ?
N9 C67 C66 121.2(3) . . ?
N9 C67 C73 113.8(6) . . ?
C66 C67 C73 124.6(6) . . ?
N9 C67 C73A 114.9(10) . . ?
C66 C67 C73A 123.8(10) . . ?
C72 N10 C68 119.3(6) . . ?
C72 N10 Zn3 124.7(7) . . ?
C68 N10 Zn3 116.0(9) . . ?
N10 C68 C69 121.9(7) . . ?
N10 C68 C63 115.5(10) . . ?
C69 C68 C63 122.6(9) . . ?
C70 C69 C68 118.4(7) . . ?
C70 C69 H69 120.8 . . ?
C68 C69 H69 120.8 . . ?
C69 C70 C71 119.5(7) . . ?
C69 C70 H70 120.2 . . ?
C71 C70 H70 120.2 . . ?
C72 C71 C70 118.5(8) . . ?
C72 C71 H71 120.7 . . ?
C70 C71 H71 120.7 . . ?
N10 C72 C71 122.3(8) . . ?
N10 C72 H72 118.8 . . ?
C71 C72 H72 118.8 . . ?
C72A N10A C68A 118.1(11) . . ?
C72A N10A Zn3 124.7(13) . . ?
C68A N10A Zn3 117.1(15) . . ?
N10A C68A C69A 121.4(11) . . ?
N10A C68A C63 113.7(18) . . ?
C69A C68A C63 124.8(15) . . ?
C70A C69A C68A 120.0(13) . . ?
C70A C69A H69A 120.0 . . ?
C68A C69A H69A 120.0 . . ?
C69A C70A C71A 118.2(13) . . ?
C69A C70A H70A 120.9 . . ?
C71A C70A H70A 120.9 . . ?
C72A C71A C70A 119.0(13) . . ?
C72A C71A H71A 120.5 . . ?
C70A C71A H71A 120.5 . . ?
N10A C72A C71A 123.0(13) . . ?
N10A C72A H72A 118.5 . . ?
C71A C72A H72A 118.5 . . ?
C73 N11 C77 118.2(7) . . ?
C73 N11 Zn3 115.9(8) . . ?
C77 N11 Zn3 124.9(7) . . ?
N11 C73 C74 123.1(7) . . ?
N11 C73 C67 114.1(10) . . ?
C74 C73 C67 122.7(9) . . ?
C73 C74 C75 118.3(8) . . ?
C73 C74 H74 120.9 . . ?
C75 C74 H74 120.9 . . ?
C76 C75 C74 119.0(8) . . ?
C76 C75 H75 120.5 . . ?
C74 C75 H75 120.5 . . ?
C75 C76 C77 119.9(7) . . ?
C75 C76 H76 120.1 . . ?
C77 C76 H76 120.1 . . ?
N11 C77 C76 121.5(8) . . ?
N11 C77 H77 119.2 . . ?
C76 C77 H77 119.2 . . ?
C77A N11A C73A 118.4(11) . . ?
C77A N11A Zn3 125.2(12) . . ?
C73A N11A Zn3 116.0(14) . . ?
N11A C73A C74A 122.1(11) . . ?
N11A C73A C67 113.8(17) . . ?
C74A C73A C67 123.7(15) . . ?
C73A C74A C75A 118.6(13) . . ?
C73A C74A H74A 120.7 . . ?
C75A C74A H74A 120.7 . . ?
C76A C75A C74A 119.3(13) . . ?
C76A C75A H75A 120.3 . . ?
C74A C75A H75A 120.3 . . ?
C75A C76A C77A 118.8(12) . . ?
C75A C76A H76A 120.6 . . ?
C77A C76A H76A 120.6 . . ?
N11A C77A C76A 122.7(13) . . ?
N11A C77A H77A 118.7 . . ?
C76A C77A H77A 118.7 . . ?
C86 C78 C79 119.4(3) . . ?
C86 C78 C65 119.5(4) . . ?
C79 C78 C65 120.9(4) . . ?
C80 C79 C78 122.8(3) . . ?
C80 C79 C84 118.6(3) . . ?
C78 C79 C84 118.5(3) . . ?
C81 C80 C79 120.5(3) . . ?
C81 C80 H80 119.7 . . ?
C79 C80 H80 119.7 . . ?
C80 C81 C82 120.1(4) . . ?
C80 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
C83 C82 C81 121.1(4) . . ?
C83 C82 H82 119.5 . . ?
C81 C82 H82 119.5 . . ?
C82 C83 C84 120.2(3) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 H83 119.9 . . ?
N12 C84 C83 121.3(3) . . ?
N12 C84 C79 119.1(3) . . ?
C83 C84 C79 119.5(3) . . ?
N12 C85 C86 121.5(4) . . ?
N12 C85 H85 119.3 . . ?
C86 C85 H85 119.3 . . ?
C78 C86 C85 120.2(4) . . ?
C78 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
N12 C87 C88 112.7(3) . . ?
N12 C87 H87A 109.0 . . ?
C88 C87 H87A 109.0 . . ?
N12 C87 H87B 109.0 . . ?
C88 C87 H87B 109.0 . . ?
H87A C87 H87B 107.8 . . ?
C93A C88 C89A 119.0(15) . . ?
C93 C88 C89 120.0(9) . . ?
C93 C88 C87 118.0(6) . . ?
C93A C88 C87 125.9(10) . . ?
C89A C88 C87 115.2(10) . . ?
C89 C88 C87 122.0(6) . . ?
C88 C89 C90 120.1(9) . . ?
C88 C89 H89 120.0 . . ?
C90 C89 H89 120.0 . . ?
C91 C90 C89 120.3(9) . . ?
C91 C90 H90 119.9 . . ?
C89 C90 H90 119.9 . . ?
C90 C91 C92 119.7(8) . . ?
C90 C91 H91 120.1 . . ?
C92 C91 H91 120.1 . . ?
C91 C92 C93 120.5(9) . . ?
C91 C92 H92 119.7 . . ?
C93 C92 H92 119.7 . . ?
C88 C93 C92 119.5(9) . . ?
C88 C93 H93 120.3 . . ?
C92 C93 H93 120.3 . . ?
C90A C89A C88 121.2(16) . . ?
C90A C89A H89A 119.4 . . ?
C88 C89A H89A 119.4 . . ?
C91A C90A C89A 119.0(15) . . ?
C91A C90A H90A 120.5 . . ?
C89A C90A H90A 120.5 . . ?
C92A C91A C90A 120.6(13) . . ?
C92A C91A H91A 119.7 . . ?
C90A C91A H91A 119.7 . . ?
C91A C92A C93A 120.1(15) . . ?
C91A C92A H92A 119.9 . . ?
C93A C92A H92A 119.9 . . ?
C88 C93A C92A 120.0(15) . . ?
C88 C93A H93A 120.0 . . ?
C92A C93A H93A 120.0 . . ?
Br11 Zn4 Br9 109.7(2) . . ?
Br11 Zn4 Br10 109.5(3) . . ?
Br9 Zn4 Br10 111.0(3) . . ?
Br11 Zn4 Br8 112.0(3) . . ?
Br9 Zn4 Br8 109.6(3) . . ?
Br10 Zn4 Br8 104.8(3) . . ?
Br20 Zn4A Br9A 112.6(5) . . ?
Br20 Zn4A Br21 113.7(5) . . ?
Br9A Zn4A Br21 107.2(4) . . ?
Br20 Zn4A Br8A 107.1(5) . . ?
Br9A Zn4A Br8A 110.6(5) . . ?
Br21 Zn4A Br8A 105.4(4) . . ?
Br31 Zn4B Br9B 107.4(5) . . ?
Br31 Zn4B Br8B 107.4(6) . . ?
Br9B Zn4B Br8B 111.2(6) . . ?
Br31 Zn4B Br30 112.8(6) . . ?
Br9B Zn4B Br30 110.7(7) . . ?
Br8B Zn4B Br30 107.3(6) . . ?
C95 C94 H94A 109.5 . . ?
C95 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C95 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N13 C95 C94 169.4(6) . . ?
C95A C94A H94D 109.5 . . ?
C95A C94A H94E 109.5 . . ?
H94D C94A H94E 109.5 . . ?
C95A C94A H94F 109.5 . . ?
H94D C94A H94F 109.5 . . ?
H94E C94A H94F 109.5 . . ?
N13A C95A C94A 169.7(9) . . ?
C97 C96 H96A 109.5 . . ?
C97 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C97 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N14 C97 C96 172.0(9) . . ?
C97A C96A H96D 109.5 . . ?
C97A C96A H96E 109.5 . . ?
H96D C96A H96E 109.5 . . ?
C97A C96A H96F 109.5 . . ?
H96D C96A H96F 109.5 . . ?
H96E C96A H96F 109.5 . . ?
N14A C97A C96A 170.0(9) . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
O3 C102 C101 107.2(9) . . ?
O3 C102 H10D 110.3 . . ?
C101 C102 H10D 110.3 . . ?
O3 C102 H10E 110.3 . . ?
C101 C102 H10E 110.3 . . ?
H10D C102 H10E 108.5 . . ?
C102 O3 H3 109.5 . . ?
C100 C99 H99A 109.5 . . ?
C100 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C100 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
N15 C100 C99 177.9(3) . . ?
C200 C99A H99D 109.5 . . ?
C200 C99A H99E 109.5 . . ?
H99D C99A H99E 109.5 . . ?
C200 C99A H99F 109.5 . . ?
H99D C99A H99F 109.5 . . ?
H99E C99A H99F 109.5 . . ?
N15A C200 C99A 178.1(2) . . ?
C400 C99C H99G 109.5 . . ?
C400 C99C H99H 109.5 . . ?
H99G C99C H99H 109.5 . . ?
C400 C99C H99I 109.5 . . ?
H99G C99C H99I 109.5 . . ?
H99H C99C H99I 109.5 . . ?
N15C C400 C99C 178.454(2) . . ?
C500 C99D H99J 109.5 . . ?
C500 C99D H99K 109.5 . . ?
H99J C99D H99K 109.5 . . ?
C500 C99D H99L 109.5 . . ?
H99J C99D H99L 109.5 . . ?
H99K C99D H99L 109.5 . . ?
N15D C500 C99D 178.0 . . ?
H1OA O1 H1OB 111.8(18) . . ?
H2OA O2 H2OB 111.5(19) . . ?
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
Br1 Zn1 2.4063(5) . ?
Br2 Zn1 2.3980(5) . ?
Zn1 N1 2.128(3) . ?
Zn1 N2 2.196(3) . ?
Zn1 N3 2.213(3) . ?
N1 C5 1.336(5) . ?
N1 C1 1.341(5) . ?
N2 C10 1.335(5) . ?
N2 C6 1.350(5) . ?
N3 C15 1.335(5) . ?
N3 C11 1.348(5) . ?
N4 C23 1.329(5) . ?
N4 C22 1.385(4) . ?
N4 C25 1.495(4) . ?
C1 C2 1.387(5) . ?
C1 C6 1.482(5) . ?
C2 C3 1.399(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(5) . ?
C3 C16 1.482(5) . ?
C4 C5 1.391(5) . ?
C4 H4 0.9500 . ?
C5 C11 1.493(5) . ?
C6 C7 1.384(5) . ?
C7 C8 1.389(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.394(5) . ?
C12 C13 1.388(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C24 1.380(5) . ?
C16 C17 1.430(5) . ?
C17 C22 1.411(5) . ?
C17 C18 1.414(5) . ?
C18 C19 1.379(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.399(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.368(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.415(5) . ?
C21 H21 0.9500 . ?
C23 C24 1.394(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.515(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27A 1.385(7) . ?
C26 C31A 1.390(7) . ?
C26 C31 1.391(6) . ?
C26 C27 1.393(5) . ?
C27 C28 1.389(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C27A C28A 1.388(7) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.388(6) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.387(6) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.390(7) . ?
C30A H30A 0.9500 . ?
C31A H31A 0.9500 . ?
Br3 Zn2 2.3985(6) . ?
Br4 Zn2 2.4050(6) . ?
Zn2 N5 2.104(3) . ?
Zn2 N7 2.175(3) . ?
Zn2 N6 2.203(3) . ?
Zn2 N6A 2.204(3) . ?
N5 C36 1.339(4) . ?
N5 C32 1.346(4) . ?
N7 C46 1.338(5) . ?
N7 C42 1.346(4) . ?
N8 C54 1.332(5) . ?
N8 C53 1.391(5) . ?
N8 C56 1.494(5) . ?
C32 C37A 1.375(8) . ?
C32 C33 1.388(5) . ?
C32 C37 1.545(7) . ?
C33 C34 1.400(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.397(5) . ?
C34 C47 1.484(5) . ?
C35 C36 1.388(5) . ?
C35 H35 0.9500 . ?
C36 C42 1.488(5) . ?
N6 C41 1.340(5) . ?
N6 C37 1.340(5) . ?
C37 C38 1.391(6) . ?
C38 C39 1.384(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.372(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.394(6) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
N6A C41A 1.341(5) . ?
N6A C37A 1.341(5) . ?
C37A C38A 1.392(6) . ?
C38A C39A 1.384(6) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.372(7) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.394(6) . ?
C40A H40A 0.9500 . ?
C41A H41A 0.9500 . ?
C42 C43 1.393(5) . ?
C43 C44 1.386(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.376(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C55 1.385(5) . ?
C47 C48 1.419(5) . ?
C48 C53 1.415(5) . ?
C48 C49 1.417(5) . ?
C49 C50 1.370(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.400(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.376(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.409(5) . ?
C52 H52 0.9500 . ?
C54 C55 1.383(5) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.512(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.384(5) . ?
C57 C62 1.392(5) . ?
C58 C59 1.399(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.384(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.381(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.385(5) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
Br5 Zn3 2.4164(7) . ?
Br6 Zn3 2.4027(6) . ?
Zn3 N9 2.110(3) . ?
Zn3 N10 2.191(5) . ?
Zn3 N10A 2.193(8) . ?
Zn3 N11A 2.195(8) . ?
Zn3 N11 2.196(5) . ?
N9 C67 1.335(5) . ?
N9 C63 1.340(5) . ?
N12 C85 1.331(5) . ?
N12 C84 1.380(5) . ?
N12 C87 1.494(5) . ?
C63 C64 1.398(5) . ?
C63 C68 1.490(7) . ?
C63 C68A 1.490(9) . ?
C64 C65 1.398(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.390(5) . ?
C65 C78 1.487(5) . ?
C66 C67 1.383(5) . ?
C66 H66 0.9500 . ?
C67 C73 1.494(7) . ?
C67 C73A 1.496(8) . ?
N10 C72 1.330(9) . ?
N10 C68 1.339(8) . ?
C68 C69 1.390(9) . ?
C69 C70 1.380(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.387(9) . ?
C70 H70 0.9500 . ?
C71 C72 1.380(9) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
N10A C72A 1.333(13) . ?
N10A C68A 1.350(13) . ?
C68A C69A 1.393(13) . ?
C69A C70A 1.372(14) . ?
C69A H69A 0.9500 . ?
C70A C71A 1.386(13) . ?
C70A H70A 0.9500 . ?
C71A C72A 1.384(13) . ?
C71A H71A 0.9500 . ?
C72A H72A 0.9500 . ?
N11 C73 1.339(8) . ?
N11 C77 1.347(8) . ?
C73 C74 1.375(9) . ?
C74 C75 1.385(9) . ?
C74 H74 0.9500 . ?
C75 C76 1.369(9) . ?
C75 H75 0.9500 . ?
C76 C77 1.378(9) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
N11A C77A 1.338(13) . ?
N11A C73A 1.341(13) . ?
C73A C74A 1.382(13) . ?
C74A C75A 1.384(13) . ?
C74A H74A 0.9500 . ?
C75A C76A 1.374(13) . ?
C75A H75A 0.9500 . ?
C76A C77A 1.375(14) . ?
C76A H76A 0.9500 . ?
C77A H77A 0.9500 . ?
C78 C86 1.366(6) . ?
C78 C79 1.421(5) . ?
C79 C80 1.411(6) . ?
C79 C84 1.423(5) . ?
C80 C81 1.375(6) . ?
C80 H80 0.9500 . ?
C81 C82 1.408(5) . ?
C81 H81 0.9500 . ?
C82 C83 1.354(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.415(5) . ?
C83 H83 0.9500 . ?
C85 C86 1.392(6) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C88 1.511(5) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C93 1.387(6) . ?
C88 C93A 1.390(8) . ?
C88 C89A 1.392(7) . ?
C88 C89 1.392(6) . ?
C89 C90 1.393(9) . ?
C89 H89 0.9500 . ?
C90 C91 1.379(8) . ?
C90 H90 0.9500 . ?
C91 C92 1.389(9) . ?
C91 H91 0.9500 . ?
C92 C93 1.398(9) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C89A C90A 1.391(12) . ?
C89A H89A 0.9500 . ?
C90A C91A 1.385(12) . ?
C90A H90A 0.9500 . ?
C91A C92A 1.380(12) . ?
C91A H91A 0.9500 . ?
C92A C93A 1.395(12) . ?
C92A H92A 0.9500 . ?
C93A H93A 0.9500 . ?
Zn4 Br11 2.389(6) . ?
Zn4 Br9 2.394(6) . ?
Zn4 Br10 2.424(6) . ?
Zn4 Br8 2.440(6) . ?
Zn4A Br20 2.392(10) . ?
Zn4A Br9A 2.398(9) . ?
Zn4A Br21 2.411(9) . ?
Zn4A Br8A 2.430(10) . ?
Zn4B Br31 2.364(11) . ?
Zn4B Br9B 2.399(13) . ?
Zn4B Br8B 2.405(12) . ?
Zn4B Br30 2.425(14) . ?
C94 C95 1.472(7) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 N13 1.111(6) . ?
C94A C95A 1.472(7) . ?
C94A H94D 0.9800 . ?
C94A H94E 0.9800 . ?
C94A H94F 0.9800 . ?
C95A N13A 1.111(6) . ?
C96 C97 1.471(7) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 N14 1.109(6) . ?
C96A C97A 1.472(7) . ?
C96A H96D 0.9800 . ?
C96A H96E 0.9800 . ?
C96A H96F 0.9800 . ?
C97A N14A 1.110(6) . ?
C101 C102 1.50000(12) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 O3 1.440(9) . ?
C102 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
O3 H3 0.8400 . ?
C99 C100 1.55042(11) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 N15 1.25007(10) . ?
C99A C200 1.55031(8) . ?
C99A H99D 0.9800 . ?
C99A H99E 0.9800 . ?
C99A H99F 0.9800 . ?
C200 N15A 1.25007(9) . ?
C99C C400 1.55071(9) . ?
C99C H99G 0.9800 . ?
C99C H99H 0.9800 . ?
C99C H99I 0.9800 . ?
C400 N15C 1.24988(7) . ?
C99D C500 1.55014(13) . ?
C99D H99J 0.9800 . ?
C99D H99K 0.9800 . ?
C99D H99L 0.9800 . ?
C500 N15D 1.25015(7) . ?
O1 H1OA 0.841(10) . ?
O1 H1OB 0.843(10) . ?
O2 H2OA 0.847(10) . ?
O2 H2OB 0.844(10) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1OA Br7 0.841(10) 2.494(12) 3.328(3) 172(5) 2_766 yes
O1 H1OB Br7 0.843(10) 2.491(13) 3.327(3) 172(4) . yes
O2 H2OA Br8^a 0.847(10) 2.84(6) 3.407(9) 126(6) . yes
O2 H2OA Br8A^b 0.847(10) 2.76(6) 3.311(12) 124(6) . yes
O2 H2OA N15A^b 0.847(10) 2.22(6) 2.799(7) 126(7) . yes
O2 H2OA N15C^c 0.847(10) 2.68(6) 3.151(4) 116(5) . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 1.0(5) . . . . ?
Zn1 N1 C1 C2 -168.5(3) . . . . ?
C5 N1 C1 C6 -176.3(3) . . . . ?
Zn1 N1 C1 C6 14.2(4) . . . . ?
N1 C1 C2 C3 -1.4(5) . . . . ?
C6 C1 C2 C3 175.7(3) . . . . ?
C1 C2 C3 C4 1.6(5) . . . . ?
C1 C2 C3 C16 -177.6(3) . . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C16 C3 C4 C5 177.8(3) . . . . ?
C1 N1 C5 C4 -0.8(5) . . . . ?
Zn1 N1 C5 C4 168.5(2) . . . . ?
C1 N1 C5 C11 177.7(3) . . . . ?
Zn1 N1 C5 C11 -13.0(4) . . . . ?
C3 C4 C5 N1 1.0(5) . . . . ?
C3 C4 C5 C11 -177.4(3) . . . . ?
C10 N2 C6 C7 -0.7(5) . . . . ?
Zn1 N2 C6 C7 -179.3(3) . . . . ?
C10 N2 C6 C1 175.4(3) . . . . ?
Zn1 N2 C6 C1 -3.1(4) . . . . ?
N1 C1 C6 N2 -6.9(4) . . . . ?
C2 C1 C6 N2 175.8(3) . . . . ?
N1 C1 C6 C7 169.2(3) . . . . ?
C2 C1 C6 C7 -8.1(5) . . . . ?
N2 C6 C7 C8 0.1(6) . . . . ?
C1 C6 C7 C8 -175.7(3) . . . . ?
C6 C7 C8 C9 0.2(6) . . . . ?
C7 C8 C9 C10 0.0(6) . . . . ?
C6 N2 C10 C9 0.9(5) . . . . ?
Zn1 N2 C10 C9 179.3(3) . . . . ?
C8 C9 C10 N2 -0.6(6) . . . . ?
C15 N3 C11 C12 -1.2(5) . . . . ?
Zn1 N3 C11 C12 -170.5(3) . . . . ?
C15 N3 C11 C5 178.0(3) . . . . ?
Zn1 N3 C11 C5 8.7(4) . . . . ?
N1 C5 C11 N3 2.2(4) . . . . ?
C4 C5 C11 N3 -179.3(3) . . . . ?
N1 C5 C11 C12 -178.6(3) . . . . ?
C4 C5 C11 C12 -0.1(5) . . . . ?
N3 C11 C12 C13 1.1(5) . . . . ?
C5 C11 C12 C13 -178.0(3) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
C12 C13 C14 C15 -0.4(6) . . . . ?
C11 N3 C15 C14 0.4(5) . . . . ?
Zn1 N3 C15 C14 168.8(3) . . . . ?
C13 C14 C15 N3 0.4(6) . . . . ?
C4 C3 C16 C24 59.0(5) . . . . ?
C2 C3 C16 C24 -121.9(4) . . . . ?
C4 C3 C16 C17 -121.2(4) . . . . ?
C2 C3 C16 C17 57.9(4) . . . . ?
C24 C16 C17 C22 2.0(5) . . . . ?
C3 C16 C17 C22 -177.8(3) . . . . ?
C24 C16 C17 C18 -176.5(3) . . . . ?
C3 C16 C17 C18 3.8(5) . . . . ?
C22 C17 C18 C19 -0.9(6) . . . . ?
C16 C17 C18 C19 177.5(4) . . . . ?
C17 C18 C19 C20 -1.1(6) . . . . ?
C18 C19 C20 C21 1.6(6) . . . . ?
C19 C20 C21 C22 0.1(6) . . . . ?
C23 N4 C22 C17 -5.4(5) . . . . ?
C25 N4 C22 C17 173.0(3) . . . . ?
C23 N4 C22 C21 173.3(3) . . . . ?
C25 N4 C22 C21 -8.4(5) . . . . ?
C18 C17 C22 N4 -178.7(3) . . . . ?
C16 C17 C22 N4 2.8(5) . . . . ?
C18 C17 C22 C21 2.6(5) . . . . ?
C16 C17 C22 C21 -175.8(3) . . . . ?
C20 C21 C22 N4 179.1(3) . . . . ?
C20 C21 C22 C17 -2.3(5) . . . . ?
C22 N4 C23 C24 3.1(5) . . . . ?
C25 N4 C23 C24 -175.3(3) . . . . ?
C17 C16 C24 C23 -4.3(5) . . . . ?
C3 C16 C24 C23 175.4(3) . . . . ?
N4 C23 C24 C16 2.0(5) . . . . ?
C23 N4 C25 C26 117.3(4) . . . . ?
C22 N4 C25 C26 -61.1(4) . . . . ?
N4 C25 C26 C27A -49.4(14) . . . . ?
N4 C25 C26 C31A 138(3) . . . . ?
N4 C25 C26 C31 142.7(15) . . . . ?
N4 C25 C26 C27 -32.9(8) . . . . ?
C31 C26 C27 C28 1.7(19) . . . . ?
C25 C26 C27 C28 177.3(7) . . . . ?
C26 C27 C28 C29 0.4(14) . . . . ?
C27 C28 C29 C30 -1.4(18) . . . . ?
C28 C29 C30 C31 0(2) . . . . ?
C29 C30 C31 C26 2(3) . . . . ?
C27 C26 C31 C30 -3(3) . . . . ?
C25 C26 C31 C30 -178.3(14) . . . . ?
C31A C26 C27A C28A -4(4) . . . . ?
C25 C26 C27A C28A -176.7(12) . . . . ?
C26 C27A C28A C29A 1(3) . . . . ?
C27A C28A C29A C30A -1(3) . . . . ?
C28A C29A C30A C31A 5(4) . . . . ?
C27A C26 C31A C30A 8(5) . . . . ?
C25 C26 C31A C30A -179(3) . . . . ?
C29A C30A C31A C26 -9(5) . . . . ?
C36 N5 C32 C37A -174.8(11) . . . . ?
Zn2 N5 C32 C37A 9.6(11) . . . . ?
C36 N5 C32 C33 1.6(5) . . . . ?
Zn2 N5 C32 C33 -174.0(2) . . . . ?
C36 N5 C32 C37 -175.8(6) . . . . ?
Zn2 N5 C32 C37 8.5(6) . . . . ?
N5 C32 C33 C34 -2.8(5) . . . . ?
C37A C32 C33 C34 173.2(12) . . . . ?
C37 C32 C33 C34 174.3(7) . . . . ?
C32 C33 C34 C35 1.6(5) . . . . ?
C32 C33 C34 C47 -179.2(3) . . . . ?
C33 C34 C35 C36 0.8(5) . . . . ?
C47 C34 C35 C36 -178.5(3) . . . . ?
C32 N5 C36 C35 0.9(5) . . . . ?
Zn2 N5 C36 C35 176.6(2) . . . . ?
C32 N5 C36 C42 178.8(3) . . . . ?
Zn2 N5 C36 C42 -5.6(4) . . . . ?
C34 C35 C36 N5 -2.1(5) . . . . ?
C34 C35 C36 C42 -179.7(3) . . . . ?
C41 N6 C37 C38 0.7(17) . . . . ?
Zn2 N6 C37 C38 170.8(9) . . . . ?
C41 N6 C37 C32 179.9(11) . . . . ?
Zn2 N6 C37 C32 -10.0(12) . . . . ?
N5 C32 C37 N6 1.4(11) . . . . ?
C33 C32 C37 N6 -175.9(8) . . . . ?
N5 C32 C37 C38 -179.4(8) . . . . ?
C33 C32 C37 C38 3.3(14) . . . . ?
N6 C37 C38 C39 1.1(14) . . . . ?
C32 C37 C38 C39 -178.0(9) . . . . ?
C37 C38 C39 C40 -1.0(11) . . . . ?
C38 C39 C40 C41 -0.8(10) . . . . ?
C37 N6 C41 C40 -2.6(16) . . . . ?
Zn2 N6 C41 C40 -172.0(7) . . . . ?
C39 C40 C41 N6 2.7(12) . . . . ?
C41A N6A C37A C32 171(2) . . . . ?
Zn2 N6A C37A C32 -9(2) . . . . ?
C41A N6A C37A C38A -6(3) . . . . ?
Zn2 N6A C37A C38A 175.1(16) . . . . ?
N5 C32 C37A N6A -0.1(19) . . . . ?
C33 C32 C37A N6A -176.3(13) . . . . ?
N5 C32 C37A C38A 176.2(13) . . . . ?
C33 C32 C37A C38A 0(2) . . . . ?
N6A C37A C38A C39A 3(2) . . . . ?
C32 C37A C38A C39A -173.5(15) . . . . ?
C37A C38A C39A C40A 0.1(19) . . . . ?
C38A C39A C40A C41A 0.3(17) . . . . ?
C37A N6A C41A C40A 6(2) . . . . ?
Zn2 N6A C41A C40A -174.7(13) . . . . ?
C39A C40A C41A N6A -3.4(19) . . . . ?
C46 N7 C42 C43 -1.2(5) . . . . ?
Zn2 N7 C42 C43 178.9(3) . . . . ?
C46 N7 C42 C36 -178.6(3) . . . . ?
Zn2 N7 C42 C36 1.5(4) . . . . ?
N5 C36 C42 N7 2.5(4) . . . . ?
C35 C36 C42 N7 -179.7(3) . . . . ?
N5 C36 C42 C43 -174.9(3) . . . . ?
C35 C36 C42 C43 2.9(5) . . . . ?
N7 C42 C43 C44 0.3(5) . . . . ?
C36 C42 C43 C44 177.5(3) . . . . ?
C42 C43 C44 C45 0.8(5) . . . . ?
C43 C44 C45 C46 -1.1(6) . . . . ?
C42 N7 C46 C45 0.9(6) . . . . ?
Zn2 N7 C46 C45 -179.2(3) . . . . ?
C44 C45 C46 N7 0.2(6) . . . . ?
C35 C34 C47 C55 121.5(4) . . . . ?
C33 C34 C47 C55 -57.7(5) . . . . ?
C35 C34 C47 C48 -56.2(5) . . . . ?
C33 C34 C47 C48 124.6(4) . . . . ?
C55 C47 C48 C53 -4.8(5) . . . . ?
C34 C47 C48 C53 173.0(3) . . . . ?
C55 C47 C48 C49 174.8(3) . . . . ?
C34 C47 C48 C49 -7.5(5) . . . . ?
C53 C48 C49 C50 -1.6(5) . . . . ?
C47 C48 C49 C50 178.9(3) . . . . ?
C48 C49 C50 C51 -0.3(5) . . . . ?
C49 C50 C51 C52 1.1(5) . . . . ?
C50 C51 C52 C53 0.2(5) . . . . ?
C54 N8 C53 C52 -178.5(3) . . . . ?
C56 N8 C53 C52 3.8(5) . . . . ?
C54 N8 C53 C48 3.1(5) . . . . ?
C56 N8 C53 C48 -174.6(3) . . . . ?
C51 C52 C53 N8 179.5(3) . . . . ?
C51 C52 C53 C48 -2.2(5) . . . . ?
C49 C48 C53 N8 -178.7(3) . . . . ?
C47 C48 C53 N8 0.8(5) . . . . ?
C49 C48 C53 C52 2.9(5) . . . . ?
C47 C48 C53 C52 -177.6(3) . . . . ?
C53 N8 C54 C55 -3.0(5) . . . . ?
C56 N8 C54 C55 174.7(3) . . . . ?
N8 C54 C55 C47 -1.1(6) . . . . ?
C48 C47 C55 C54 4.9(5) . . . . ?
C34 C47 C55 C54 -172.8(3) . . . . ?
C54 N8 C56 C57 113.5(4) . . . . ?
C53 N8 C56 C57 -68.8(5) . . . . ?
N8 C56 C57 C58 -48.4(5) . . . . ?
N8 C56 C57 C62 133.9(4) . . . . ?
C62 C57 C58 C59 0.2(5) . . . . ?
C56 C57 C58 C59 -177.4(3) . . . . ?
C57 C58 C59 C60 0.0(5) . . . . ?
C58 C59 C60 C61 -0.4(5) . . . . ?
C59 C60 C61 C62 0.5(6) . . . . ?
C60 C61 C62 C57 -0.3(6) . . . . ?
C58 C57 C62 C61 -0.1(5) . . . . ?
C56 C57 C62 C61 177.6(3) . . . . ?
C67 N9 C63 C64 -1.7(6) . . . . ?
Zn3 N9 C63 C64 172.5(3) . . . . ?
C67 N9 C63 C68 179.5(9) . . . . ?
Zn3 N9 C63 C68 -6.2(10) . . . . ?
C67 N9 C63 C68A 170.2(16) . . . . ?
Zn3 N9 C63 C68A -15.6(17) . . . . ?
N9 C63 C64 C65 0.0(6) . . . . ?
C68 C63 C64 C65 178.6(10) . . . . ?
C68A C63 C64 C65 -171.0(18) . . . . ?
C63 C64 C65 C66 1.1(6) . . . . ?
C63 C64 C65 C78 178.6(4) . . . . ?
C64 C65 C66 C67 -0.5(6) . . . . ?
C78 C65 C66 C67 -178.2(4) . . . . ?
C63 N9 C67 C66 2.4(6) . . . . ?
Zn3 N9 C67 C66 -171.9(3) . . . . ?
C63 N9 C67 C73 -170.3(7) . . . . ?
Zn3 N9 C67 C73 15.4(7) . . . . ?
C63 N9 C67 C73A 179.4(11) . . . . ?
Zn3 N9 C67 C73A 5.2(12) . . . . ?
C65 C66 C67 N9 -1.2(6) . . . . ?
C65 C66 C67 C73 170.6(7) . . . . ?
C65 C66 C67 C73A -178.0(12) . . . . ?
C72 N10 C68 C69 -0.4(17) . . . . ?
Zn3 N10 C68 C69 -179.7(12) . . . . ?
C72 N10 C68 C63 -177.8(13) . . . . ?
Zn3 N10 C68 C63 3.0(14) . . . . ?
N9 C63 C68 N10 1.9(14) . . . . ?
C64 C63 C68 N10 -176.7(8) . . . . ?
N9 C63 C68 C69 -175.4(10) . . . . ?
C64 C63 C68 C69 5.9(19) . . . . ?
N10 C68 C69 C70 -0.1(17) . . . . ?
C63 C68 C69 C70 177.0(12) . . . . ?
C68 C69 C70 C71 0.5(13) . . . . ?
C69 C70 C71 C72 -0.3(11) . . . . ?
C68 N10 C72 C71 0.6(14) . . . . ?
Zn3 N10 C72 C71 179.8(8) . . . . ?
C70 C71 C72 N10 -0.3(12) . . . . ?
C72A N10A C68A C69A -4(3) . . . . ?
Zn3 N10A C68A C69A -179(2) . . . . ?
C72A N10A C68A C63 178(2) . . . . ?
Zn3 N10A C68A C63 3(3) . . . . ?
N9 C63 C68A N10A 8(3) . . . . ?
C64 C63 C68A N10A 179.4(14) . . . . ?
N9 C63 C68A C69A -170(2) . . . . ?
C64 C63 C68A C69A 1(4) . . . . ?
N10A C68A C69A C70A 5(3) . . . . ?
C63 C68A C69A C70A -177(2) . . . . ?
C68A C69A C70A C71A -3(3) . . . . ?
C69A C70A C71A C72A -2(2) . . . . ?
C68A N10A C72A C71A -1(3) . . . . ?
Zn3 N10A C72A C71A 174.1(16) . . . . ?
C70A C71A C72A N10A 4(3) . . . . ?
C77 N11 C73 C74 -0.2(3) . . . . ?
Zn3 N11 C73 C74 169.0(6) . . . . ?
C77 N11 C73 C67 178.0(9) . . . . ?
Zn3 N11 C73 C67 -12.9(6) . . . . ?
N9 C67 C73 N11 -1.0(7) . . . . ?
C66 C67 C73 N11 -173.4(4) . . . . ?
N9 C67 C73 C74 177.2(5) . . . . ?
C66 C67 C73 C74 4.8(10) . . . . ?
N11 C73 C74 C75 -0.2(3) . . . . ?
C67 C73 C74 C75 -178.2(10) . . . . ?
C73 C74 C75 C76 0.6(6) . . . . ?
C74 C75 C76 C77 -0.5(8) . . . . ?
C73 N11 C77 C76 0.2(6) . . . . ?
Zn3 N11 C77 C76 -167.9(7) . . . . ?
C75 C76 C77 N11 0.1(8) . . . . ?
C77A N11A C73A C74A 0.0(3) . . . . ?
Zn3 N11A C73A C74A 173.1(12) . . . . ?
C77A N11A C73A C67 173.4(17) . . . . ?
Zn3 N11A C73A C67 -13.6(11) . . . . ?
N9 C67 C73A N11A 5.8(13) . . . . ?
C66 C67 C73A N11A -177.2(6) . . . . ?
N9 C67 C73A C74A 179.1(8) . . . . ?
C66 C67 C73A C74A -3.9(18) . . . . ?
N11A C73A C74A C75A 0.0(3) . . . . ?
C67 C73A C74A C75A -172.7(19) . . . . ?
C73A C74A C75A C76A 0.1(7) . . . . ?
C74A C75A C76A C77A -0.2(9) . . . . ?
C73A N11A C77A C76A -0.1(7) . . . . ?
Zn3 N11A C77A C76A -172.5(14) . . . . ?
C75A C76A C77A N11A 0.2(9) . . . . ?
C66 C65 C78 C86 -61.4(5) . . . . ?
C64 C65 C78 C86 121.0(5) . . . . ?
C66 C65 C78 C79 113.4(4) . . . . ?
C64 C65 C78 C79 -64.2(5) . . . . ?
C86 C78 C79 C80 178.3(4) . . . . ?
C65 C78 C79 C80 3.5(5) . . . . ?
C86 C78 C79 C84 1.0(5) . . . . ?
C65 C78 C79 C84 -173.8(3) . . . . ?
C78 C79 C80 C81 -179.5(4) . . . . ?
C84 C79 C80 C81 -2.2(5) . . . . ?
C79 C80 C81 C82 1.4(6) . . . . ?
C80 C81 C82 C83 0.7(6) . . . . ?
C81 C82 C83 C84 -1.9(6) . . . . ?
C85 N12 C84 C83 -179.1(3) . . . . ?
C87 N12 C84 C83 -2.3(5) . . . . ?
C85 N12 C84 C79 -0.5(5) . . . . ?
C87 N12 C84 C79 176.3(3) . . . . ?
C82 C83 C84 N12 179.6(3) . . . . ?
C82 C83 C84 C79 1.1(5) . . . . ?
C80 C79 C84 N12 -177.6(3) . . . . ?
C78 C79 C84 N12 -0.3(5) . . . . ?
C80 C79 C84 C83 1.0(5) . . . . ?
C78 C79 C84 C83 178.3(3) . . . . ?
C84 N12 C85 C86 0.6(6) . . . . ?
C87 N12 C85 C86 -176.3(3) . . . . ?
C79 C78 C86 C85 -1.0(6) . . . . ?
C65 C78 C86 C85 173.9(4) . . . . ?
N12 C85 C86 C78 0.2(6) . . . . ?
C85 N12 C87 C88 -111.9(4) . . . . ?
C84 N12 C87 C88 71.2(4) . . . . ?
N12 C87 C88 C93 54.4(19) . . . . ?
N12 C87 C88 C93A 52(3) . . . . ?
N12 C87 C88 C89A -127(3) . . . . ?
N12 C87 C88 C89 -126(2) . . . . ?
C93 C88 C89 C90 -1(4) . . . . ?
C87 C88 C89 C90 179.1(17) . . . . ?
C88 C89 C90 C91 1(4) . . . . ?
C89 C90 C91 C92 1(2) . . . . ?
C90 C91 C92 C93 -2(2) . . . . ?
C89 C88 C93 C92 0(4) . . . . ?
C87 C88 C93 C92 -180.0(17) . . . . ?
C91 C92 C93 C88 1(3) . . . . ?
C93A C88 C89A C90A 0(7) . . . . ?
C87 C88 C89A C90A 178(3) . . . . ?
C88 C89A C90A C91A 2(6) . . . . ?
C89A C90A C91A C92A -2(4) . . . . ?
C90A C91A C92A C93A 0(4) . . . . ?
C89A C88 C93A C92A -1(7) . . . . ?
C87 C88 C93A C92A -179(3) . . . . ?
C91A C92A C93A C88 1(6) . . . . ?
