#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/09/7050905.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_7050905
loop_
_publ_author_name
'Han Gang'
'Guo Dong'
'Duan Chun-Ying'
'Mo Hong'
'Meng Qing-jin'
_publ_section_title
;
 Self-assembly of a novel mixed-valence tetranuclear molecular square
 [FeII3FeIIIL2(HL)2]3+ and [M(HL)]44+ squares (M=Ni, Zn and
 Cd){H2L=bis(2-acetylpyridine) thiocarbazone}
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              1371
_journal_page_last               1377
_journal_paper_doi               10.1039/b203819f
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C60 H61 B4 F16 N24 O0.5 S4 Zn4'
_chemical_formula_weight         1918.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.124(6)
_cell_angle_beta                 80.677(6)
_cell_angle_gamma                71.389(6)
_cell_formula_units_Z            2
_cell_length_a                   13.448(5)
_cell_length_b                   14.955(5)
_cell_length_c                   21.554(7)
_cell_measurement_reflns_used    3612
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      43.14
_cell_measurement_theta_min      2.31
_cell_volume                     4054(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_sigmaI/netI    0.2435
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16644
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.363
_exptl_absorpt_correction_T_max  0.6802
_exptl_absorpt_correction_T_min  0.5178
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1882
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1347
_refine_ls_number_reflns         10518
_refine_ls_number_restraints     947
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1702
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.121
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
[0.00000+1.00000exp(1.00(sinθ/λ)²)]/
[σ²(Fo²)+0.0000+0.0000*P+(0.0000P)²+0.0000sinθ/λ]
where P = 0.33333Fo² + 0.66667Fc²
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1537
_reflns_number_gt                3414
_reflns_number_total             10518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b203819f.txt
_cod_data_source_block           complex_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_original_formula_sum        'C60 H61 B4 F16 N24 O0.50 S4 Zn4'
_cod_database_code               7050905
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.73550(5) 0.77906(5) 0.19117(3) 0.0721(3) Uani 1 1 d . A .
Zn2 Zn 0.86989(5) 0.86749(5) 0.36337(3) 0.0663(3) Uani 1 1 d . A .
Zn3 Zn 0.78614(5) 1.18407(5) 0.28412(3) 0.0756(3) Uani 1 1 d . . .
Zn4 Zn 0.68473(6) 1.08169(6) 0.10286(3) 0.0979(4) Uani 1 1 d . . .
S1 S 0.77233(13) 1.11177(12) 0.18721(7) 0.0886(7) Uani 1 1 d D A .
S2 S 0.65344(14) 0.92822(13) 0.13654(8) 0.0929(8) Uani 1 1 d . A .
S3 S 0.82654(12) 0.84472(12) 0.25912(8) 0.0820(7) Uani 1 1 d . . .
S4 S 0.81037(11) 1.04449(11) 0.35724(7) 0.0683(6) Uani 1 1 d . A .
N11 N 0.8797(3) 1.2384(4) 0.3371(2) 0.078(2) Uani 0.6048(13) 1 d PDU A 1
C1 C 0.8422(4) 1.2972(4) 0.3870(3) 0.078(3) Uani 0.6048(13) 1 d PDU A 1
H1A H 0.7696 1.3198 0.4013 0.093 Uiso 0.6048(13) 1 calc PR A 1
C2 C 0.9125(3) 1.3238(5) 0.4169(3) 0.083(3) Uani 0.6048(13) 1 d PDU A 1
H2A H 0.8879 1.3606 0.4531 0.099 Uiso 0.6048(13) 1 calc PR A 1
C3 C 1.0188(4) 1.2953(4) 0.3925(3) 0.085(3) Uani 0.6048(13) 1 d PDU A 1
H3A H 1.0651 1.3184 0.4095 0.102 Uiso 0.6048(13) 1 calc PR A 1
C4 C 1.0567(4) 1.2326(4) 0.3430(3) 0.084(3) Uani 0.6048(13) 1 d PDU A 1
H4A H 1.1289 1.2113 0.3274 0.101 Uiso 0.6048(13) 1 calc PR A 1
C5 C 0.9861(4) 1.2019(5) 0.3169(3) 0.077(2) Uani 0.6048(13) 1 d PDU A 1
C6 C 1.0235(7) 1.1381(7) 0.2621(4) 0.072(3) Uani 0.6048(13) 1 d PU A 1
C7 C 1.1353(6) 1.1042(7) 0.2383(4) 0.097(4) Uani 0.6048(13) 1 d PU A 1
H7A H 1.1473 1.0637 0.2028 0.145 Uiso 0.6048(13) 1 calc PR A 1
H7B H 1.1731 1.0695 0.2706 0.145 Uiso 0.6048(13) 1 calc PR A 1
H7C H 1.1602 1.1567 0.2255 0.145 Uiso 0.6048(13) 1 calc PR A 1
N12 N 0.9506(5) 1.1184(5) 0.2399(3) 0.061(2) Uani 0.6048(13) 1 d PU A 1
N13 N 0.9724(5) 1.0620(5) 0.1896(3) 0.068(2) Uani 0.6048(13) 1 d PU A 1
H13C H 1.0380 1.0325 0.1760 0.082 Uiso 0.6048(13) 1 calc PR A 1
C8 C 0.8986(4) 1.0483(6) 0.1590(4) 0.061(3) Uani 0.6048(13) 1 d PDU A 1
N14 N 0.9277(5) 0.9942(5) 0.1115(3) 0.055(2) Uani 0.6048(13) 1 d PU A 1
N15 N 0.8505(5) 0.9920(5) 0.0781(3) 0.055(2) Uani 0.6048(13) 1 d PU A 1
C9 C 0.8769(7) 0.9399(6) 0.0289(4) 0.067(3) Uani 0.6048(13) 1 d PU A 1
C10 C 0.9871(7) 0.8715(6) 0.0122(4) 0.100(4) Uani 0.6048(13) 1 d PU A 1
H10A H 1.0302 0.8765 0.0425 0.150 Uiso 0.6048(13) 1 calc PR A 1
H10B H 1.0179 0.8860 -0.0288 0.150 Uiso 0.6048(13) 1 calc PR A 1
H10C H 0.9835 0.8084 0.0124 0.150 Uiso 0.6048(13) 1 calc PR A 1
C11 C 0.7846(4) 0.9529(4) -0.0054(3) 0.080(3) Uani 0.6048(13) 1 d PDU A 1
C12 C 0.7833(4) 0.8957(5) -0.0541(3) 0.114(4) Uani 0.6048(13) 1 d PDU A 1
H12A H 0.8424 0.8436 -0.0660 0.136 Uiso 0.6048(13) 1 calc PR A 1
C13 C 0.6959(4) 0.9144(4) -0.0855(3) 0.106(3) Uani 0.6048(13) 1 d PDU A 1
H13A H 0.6953 0.8762 -0.1181 0.127 Uiso 0.6048(13) 1 calc PR A 1
C14 C 0.6098(5) 0.9930(4) -0.0656(3) 0.098(3) Uani 0.6048(13) 1 d PDU A 1
H14A H 0.5542 1.0117 -0.0889 0.117 Uiso 0.6048(13) 1 calc PR A 1
C15 C 0.6027(4) 1.0444(5) -0.0133(2) 0.079(3) Uani 0.6048(13) 1 d PDU A 1
H15A H 0.5409 1.0916 0.0026 0.094 Uiso 0.6048(13) 1 calc PR A 1
N16 N 0.6915(4) 1.0221(4) 0.0136(2) 0.082(2) Uani 0.6048(13) 1 d PDU A 1
N11' N 0.8625(4) 1.2476(5) 0.3393(3) 0.079(3) Uani 0.3952(13) 1 d PDU A 2
C1' C 0.8024(4) 1.2931(5) 0.3921(3) 0.080(3) Uani 0.3952(13) 1 d PDU A 2
H1'A H 0.7314 1.2981 0.4050 0.096 Uiso 0.3952(13) 1 calc PR A 2
C2' C 0.8608(4) 1.3313(6) 0.4243(3) 0.086(3) Uani 0.3952(13) 1 d PDU A 2
H2'A H 0.8243 1.3646 0.4608 0.103 Uiso 0.3952(13) 1 calc PR A 2
C3' C 0.9669(4) 1.3260(6) 0.4089(3) 0.079(3) Uani 0.3952(13) 1 d PDU A 2
H3'A H 1.0045 1.3461 0.4349 0.095 Uiso 0.3952(13) 1 calc PR A 2
C4' C 1.0092(5) 1.2868(5) 0.3499(3) 0.080(3) Uani 0.3952(13) 1 d PDU A 2
H4'A H 1.0757 1.2909 0.3329 0.096 Uiso 0.3952(13) 1 calc PR A 2
C5' C 0.9638(4) 1.2420(6) 0.3132(3) 0.078(3) Uani 0.3952(13) 1 d PDU A 2
C6' C 1.0037(10) 1.2086(11) 0.2562(6) 0.074(3) Uani 0.3952(13) 1 d PU A 2
C7' C 1.1137(10) 1.2045(12) 0.2241(6) 0.105(6) Uani 0.3952(13) 1 d PU A 2
H7'A H 1.1261 1.1782 0.1827 0.158 Uiso 0.3952(13) 1 calc PR A 2
H7'B H 1.1656 1.1657 0.2482 0.158 Uiso 0.3952(13) 1 calc PR A 2
H7'C H 1.1193 1.2670 0.2209 0.158 Uiso 0.3952(13) 1 calc PR A 2
N12' N 0.9369(8) 1.1847(9) 0.2281(5) 0.075(3) Uani 0.3952(13) 1 d PU A 2
N13' N 0.9621(8) 1.1554(8) 0.1644(5) 0.074(3) Uani 0.3952(13) 1 d PU A 2
H13D H 1.0210 1.1557 0.1419 0.089 Uiso 0.3952(13) 1 calc PR A 2
C8' C 0.8786(6) 1.1222(9) 0.1363(5) 0.079(4) Uani 0.3952(13) 1 d PDU A 2
N14' N 0.9165(8) 1.1268(9) 0.0772(5) 0.081(4) Uani 0.3952(13) 1 d PU A 2
N15' N 0.8466(8) 1.1039(9) 0.0501(4) 0.083(4) Uani 0.3952(13) 1 d PDU A 2
C9' C 0.8599(6) 1.0934(8) -0.0087(4) 0.092(4) Uani 0.3952(13) 1 d PDU A 2
C10' C 0.9391(6) 1.1130(8) -0.0563(4) 0.124(4) Uani 0.3952(13) 1 d PDU A 2
H10D H 0.9086 1.1354 -0.0937 0.186 Uiso 0.3952(13) 1 calc PR A 2
H10E H 0.9979 1.0563 -0.0658 0.186 Uiso 0.3952(13) 1 calc PR A 2
H10F H 0.9636 1.1602 -0.0411 0.186 Uiso 0.3952(13) 1 calc PR A 2
C11' C 0.7795(4) 1.0704(7) -0.0410(2) 0.094(4) Uani 0.3952(13) 1 d PDU A 2
C12' C 0.8191(4) 1.0718(6) -0.1058(3) 0.078(3) Uani 0.3952(13) 1 d PDU A 2
H12B H 0.8765 1.0868 -0.1287 0.094 Uiso 0.3952(13) 1 calc PR A 2
C13' C 0.7375(4) 1.0415(6) -0.1220(3) 0.134(5) Uani 0.3952(13) 1 d PDU A 2
H13B H 0.7564 1.0232 -0.1640 0.161 Uiso 0.3952(13) 1 calc PR A 2
C14' C 0.6390(4) 1.0280(6) -0.1002(3) 0.108(4) Uani 0.3952(13) 1 d PDU A 2
H14B H 0.5942 1.0065 -0.1198 0.130 Uiso 0.3952(13) 1 calc PR A 2
C15' C 0.6317(5) 1.0579(7) -0.0391(2) 0.094(3) Uani 0.3952(13) 1 d PDU A 2
H15B H 0.5611 1.0748 -0.0200 0.112 Uiso 0.3952(13) 1 calc PR A 2
N16' N 0.6921(4) 1.0711(7) 0.0029(2) 0.087(3) Uani 0.3952(13) 1 d PDU A 2
N21 N 0.6225(4) 1.2208(5) 0.0857(2) 0.137(3) Uani 1 1 d . A .
C16 C 0.6631(6) 1.2703(6) 0.0479(3) 0.156(4) Uani 1 1 d . . .
H16A H 0.7273 1.2379 0.0237 0.187 Uiso 1 1 calc R A .
C17 C 0.6233(6) 1.3744(6) 0.0361(3) 0.174(4) Uani 1 1 d . A .
H17A H 0.6584 1.4047 0.0056 0.209 Uiso 1 1 calc R . .
C18 C 0.5310(6) 1.4208(6) 0.0740(3) 0.143(4) Uani 1 1 d . . .
H18A H 0.5050 1.4864 0.0739 0.172 Uiso 1 1 calc R A .
C19 C 0.4772(5) 1.3695(5) 0.1124(3) 0.119(3) Uani 1 1 d . A .
H19A H 0.4111 1.3991 0.1357 0.143 Uiso 1 1 calc R . .
C20 C 0.5254(5) 1.2696(4) 0.1155(3) 0.091(3) Uani 1 1 d . . .
C21 C 0.4753(4) 1.2156(5) 0.1572(3) 0.092(2) Uani 1 1 d . A .
C22 C 0.3628(5) 1.2593(5) 0.2006(3) 0.154(4) Uani 1 1 d . . .
H22A H 0.3441 1.2101 0.2251 0.231 Uiso 1 1 calc R A .
H22B H 0.3096 1.2882 0.1745 0.231 Uiso 1 1 calc R . .
H22C H 0.3673 1.3060 0.2281 0.231 Uiso 1 1 calc R . .
N22 N 0.5319(3) 1.1224(3) 0.1584(2) 0.0810(19) Uani 1 1 d . A .
N23 N 0.4965(3) 1.0658(4) 0.1983(2) 0.082(2) Uani 1 1 d . . .
H23A H 0.4397 1.0883 0.2249 0.098 Uiso 0.50 1 calc PR A .
C23 C 0.5501(4) 0.9714(4) 0.1975(3) 0.092(2) Uani 1 1 d . A .
N24 N 0.5237(3) 0.9178(4) 0.2437(2) 0.093(2) Uani 1 1 d . . .
H24A H 0.4667 0.9410 0.2701 0.112 Uiso 0.50 1 calc PR A .
N25 N 0.5837(3) 0.8275(3) 0.2505(2) 0.0656(18) Uani 1 1 d . A .
C24 C 0.5612(4) 0.7773(4) 0.2932(2) 0.082(2) Uani 1 1 d . . .
C25 C 0.4544(5) 0.8107(5) 0.3383(3) 0.158(4) Uani 1 1 d . A .
H25A H 0.4157 0.8741 0.3279 0.237 Uiso 1 1 calc R . .
H25B H 0.4678 0.8088 0.3808 0.237 Uiso 1 1 calc R . .
H25C H 0.4133 0.7699 0.3341 0.237 Uiso 1 1 calc R . .
C26 C 0.6416(4) 0.6827(4) 0.2970(3) 0.071(2) Uani 1 1 d . A .
C27 C 0.6264(4) 0.6278(4) 0.3464(3) 0.091(3) Uani 1 1 d . . .
H27A H 0.5660 0.6469 0.3766 0.109 Uiso 1 1 calc R A .
C28 C 0.7046(5) 0.5409(5) 0.3507(3) 0.103(3) Uani 1 1 d . A .
H28A H 0.6964 0.4971 0.3817 0.123 Uiso 1 1 calc R . .
C29 C 0.7950(5) 0.5239(4) 0.3062(3) 0.100(3) Uani 1 1 d . . .
H29A H 0.8516 0.4688 0.3079 0.120 Uiso 1 1 calc R A .
C30 C 0.8008(4) 0.5876(4) 0.2604(3) 0.092(3) Uani 1 1 d . A .
H30A H 0.8612 0.5729 0.2300 0.110 Uiso 1 1 calc R . .
N26 N 0.7273(3) 0.6687(4) 0.25565(19) 0.077(2) Uani 1 1 d . . .
N31 N 0.7257(3) 0.7037(3) 0.11085(18) 0.0687(18) Uani 1 1 d . . .
C31 C 0.6347(4) 0.6977(4) 0.0930(3) 0.086(3) Uani 1 1 d . A .
H31A H 0.5712 0.7214 0.1202 0.104 Uiso 1 1 calc R . .
C32 C 0.6316(6) 0.6590(5) 0.0377(3) 0.138(4) Uani 1 1 d . . .
H32A H 0.5685 0.6586 0.0255 0.166 Uiso 1 1 calc R A .
C33 C 0.7263(5) 0.6215(5) 0.0023(3) 0.125(3) Uani 1 1 d . A .
H33A H 0.7278 0.5916 -0.0348 0.150 Uiso 1 1 calc R . .
C34 C 0.8220(5) 0.6239(4) 0.0164(3) 0.096(3) Uani 1 1 d . . .
H34A H 0.8851 0.5961 -0.0103 0.116 Uiso 1 1 calc R A .
C35 C 0.8222(4) 0.6693(4) 0.0722(2) 0.070(2) Uani 1 1 d . A .
C36 C 0.9155(4) 0.6828(4) 0.0973(3) 0.075(2) Uani 1 1 d . . .
C37 C 1.0288(4) 0.6369(4) 0.0608(2) 0.107(3) Uani 1 1 d . A .
H37A H 1.0798 0.6508 0.0819 0.160 Uiso 1 1 calc R . .
H37B H 1.0330 0.6618 0.0189 0.160 Uiso 1 1 calc R . .
H37C H 1.0437 0.5698 0.0590 0.160 Uiso 1 1 calc R . .
N32 N 0.8962(3) 0.7286(3) 0.14686(18) 0.0674(18) Uani 1 1 d . A .
N33 N 0.9793(3) 0.7390(4) 0.16953(19) 0.083(2) Uani 1 1 d . . .
C38 C 0.9527(4) 0.7878(4) 0.2190(3) 0.074(2) Uani 1 1 d . A .
N34 N 1.0352(3) 0.7965(4) 0.2436(2) 0.098(2) Uani 1 1 d . . .
H34B H 1.0968 0.7843 0.2209 0.118 Uiso 1 1 calc R A .
N35 N 1.0200(3) 0.8252(3) 0.3061(2) 0.0738(19) Uani 1 1 d . A .
C39 C 1.0992(4) 0.8361(5) 0.3285(3) 0.102(3) Uani 1 1 d . . .
C40 C 1.2038(5) 0.8262(7) 0.2917(3) 0.252(5) Uani 1 1 d . A .
H40A H 1.2036 0.8117 0.2489 0.379 Uiso 1 1 calc R . .
H40B H 1.2568 0.7761 0.3089 0.379 Uiso 1 1 calc R . .
H40C H 1.2197 0.8842 0.2933 0.379 Uiso 1 1 calc R . .
C41 C 1.0752(4) 0.8617(4) 0.3965(3) 0.082(3) Uani 1 1 d . A .
C42 C 1.1556(4) 0.8654(5) 0.4327(3) 0.114(3) Uani 1 1 d . . .
H42A H 1.2253 0.8577 0.4141 0.137 Uiso 1 1 calc R A .
C43 C 1.1223(5) 0.8811(4) 0.4971(3) 0.116(3) Uani 1 1 d . A .
H43A H 1.1717 0.8846 0.5218 0.139 Uiso 1 1 calc R . .
C44 C 1.0238(5) 0.8914(4) 0.5249(3) 0.099(3) Uani 1 1 d . . .
H44A H 1.0029 0.9010 0.5680 0.119 Uiso 1 1 calc R A .
C45 C 0.9565(4) 0.8869(4) 0.4866(2) 0.073(2) Uani 1 1 d . A .
H45A H 0.8872 0.8936 0.5054 0.088 Uiso 1 1 calc R . .
N36 N 0.9780(3) 0.8737(3) 0.42452(19) 0.0670(18) Uani 1 1 d . . .
N41 N 0.7036(4) 1.3170(4) 0.2564(2) 0.098(2) Uani 1 1 d . A .
C46 C 0.7331(5) 1.3686(4) 0.2154(3) 0.092(3) Uani 1 1 d . . .
H46A H 0.8031 1.3443 0.1958 0.111 Uiso 1 1 calc R A .
C47 C 0.6784(5) 1.4550(5) 0.1948(3) 0.116(3) Uani 1 1 d . A .
H47A H 0.7108 1.4893 0.1658 0.139 Uiso 1 1 calc R . .
C48 C 0.5712(6) 1.4891(4) 0.2197(3) 0.119(3) Uani 1 1 d . . .
H48A H 0.5279 1.5458 0.2057 0.143 Uiso 1 1 calc R A .
C49 C 0.5291(6) 1.4359(4) 0.2667(3) 0.116(3) Uani 1 1 d . A .
H49A H 0.4590 1.4574 0.2865 0.140 Uiso 1 1 calc R . .
C50 C 0.5991(5) 1.3492(4) 0.2816(3) 0.087(3) Uani 1 1 d . . .
C51 C 0.5593(5) 1.2863(4) 0.3234(3) 0.088(3) Uani 1 1 d . A .
C52 C 0.6769(5) 1.0609(4) 0.3768(3) 0.088(3) Uani 1 1 d . . .
C53 C 0.4414(5) 1.3067(5) 0.3533(3) 0.156(4) Uani 1 1 d . . .
H53A H 0.4338 1.2542 0.3789 0.233 Uiso 1 1 calc R A .
H53B H 0.3983 1.3160 0.3206 0.233 Uiso 1 1 calc R . .
H53C H 0.4190 1.3625 0.3788 0.233 Uiso 1 1 calc R . .
N42 N 0.6299(4) 1.2055(3) 0.3316(2) 0.075(2) Uani 1 1 d . A .
N43 N 0.6011(3) 1.1404(3) 0.3688(2) 0.086(2) Uani 1 1 d . A .
H43B H 0.5365 1.1499 0.3864 0.103 Uiso 0.50 1 calc PR . .
C54 C 0.6833(4) 0.8477(4) 0.4409(2) 0.071(2) Uani 1 1 d . A .
N44 N 0.6418(3) 0.9939(3) 0.4045(2) 0.090(2) Uani 1 1 d . A .
H44B H 0.5754 1.0050 0.4187 0.109 Uiso 0.50 1 calc PR . .
N45 N 0.7113(3) 0.9086(3) 0.41018(19) 0.0712(18) Uani 1 1 d . . .
C55 C 0.5723(5) 0.8539(4) 0.4761(3) 0.118(3) Uani 1 1 d . . .
H55A H 0.5247 0.9167 0.4726 0.177 Uiso 1 1 calc R A .
H55B H 0.5764 0.8389 0.5196 0.177 Uiso 1 1 calc R . .
H55C H 0.5463 0.8099 0.4580 0.177 Uiso 1 1 calc R . .
C56 C 0.7596(5) 0.7555(4) 0.4443(3) 0.092(2) Uani 1 1 d . . .
C57 C 0.7415(5) 0.6850(4) 0.4808(3) 0.129(3) Uani 1 1 d . A .
H57A H 0.6765 0.6953 0.5067 0.154 Uiso 1 1 calc R . .
C58 C 0.8127(6) 0.6035(6) 0.4802(3) 0.155(3) Uani 1 1 d . . .
H58A H 0.7948 0.5556 0.5039 0.187 Uiso 1 1 calc R A .
C59 C 0.9174(6) 0.5818(4) 0.4456(3) 0.120(3) Uani 1 1 d . A .
H59A H 0.9687 0.5232 0.4475 0.144 Uiso 1 1 calc R . .
C60 C 0.9367(5) 0.6573(4) 0.4081(3) 0.103(3) Uani 1 1 d . . .
H60A H 1.0032 0.6491 0.3844 0.123 Uiso 1 1 calc R A .
N46 N 0.8581(4) 0.7418(3) 0.40685(19) 0.0732(19) Uani 1 1 d . A .
B2 B 1.3125(3) 1.0721(2) 0.38310(16) 0.218(4) Uani 1 1 d DU . .
F21 F 1.2653(5) 1.1627(3) 0.3894(4) 0.251(4) Uani 0.649(4) 1 d PDU B 1
F22 F 1.3012(5) 1.0211(4) 0.4341(2) 0.212(4) Uani 0.649(4) 1 d PDU B 1
F23 F 1.4170(3) 1.0550(5) 0.3666(3) 0.217(4) Uani 0.649(4) 1 d PDU B 1
F24 F 1.2863(4) 1.0363(4) 0.3351(2) 0.199(4) Uani 0.649(4) 1 d PDU B 1
F21' F 1.2355(4) 1.0351(5) 0.3831(5) 0.199(5) Uani 0.351(4) 1 d PDU B 2
F22' F 1.2702(8) 1.1502(4) 0.4188(4) 0.191(6) Uani 0.351(4) 1 d PDU B 2
F23' F 1.3410(7) 1.1000(7) 0.3262(3) 0.231(6) Uani 0.351(4) 1 d PDU B 2
F24' F 1.3914(5) 1.0169(7) 0.4092(4) 0.237(7) Uani 0.351(4) 1 d PDU B 2
B3 B 1.0215(3) 1.3749(2) 0.14519(16) 0.241(5) Uani 1 1 d DU . .
F31 F 0.9536(4) 1.4485(4) 0.1210(3) 0.238(4) Uani 0.739(5) 1 d PDU C 1
F32 F 0.9923(5) 1.3756(5) 0.20710(18) 0.225(4) Uani 0.739(5) 1 d PDU C 1
F33 F 1.1206(3) 1.3769(5) 0.1300(3) 0.252(4) Uani 0.739(5) 1 d PDU C 1
F34 F 1.0160(5) 1.2968(3) 0.1219(3) 0.260(4) Uani 0.739(5) 1 d PDU C 1
F31' F 1.0464(7) 1.4502(4) 0.1229(5) 0.259(8) Uani 0.261(5) 1 d PDU C 2
F32' F 0.9770(5) 1.3449(6) 0.1036(3) 0.256(8) Uani 0.261(5) 1 d PDU C 2
F33' F 0.9559(7) 1.3947(10) 0.1989(3) 0.219(8) Uani 0.261(5) 1 d PDU C 2
F34' F 1.1082(5) 1.3054(6) 0.1545(6) 0.254(8) Uani 0.261(5) 1 d PDU C 2
B1 B 1.3422(3) 0.6915(2) 0.14175(19) 0.290(5) Uani 1 1 d DU . .
F11 F 1.3889(3) 0.7077(4) 0.1873(2) 0.356(5) Uani 1 1 d DU D .
F12 F 1.2432(4) 0.7483(5) 0.1458(4) 0.209(4) Uani 0.507(4) 1 d PDU D 1
F13 F 1.3355(6) 0.6048(3) 0.1428(5) 0.330(6) Uani 0.507(4) 1 d PDU D 1
F14 F 1.4022(5) 0.7012(7) 0.0888(3) 0.250(5) Uani 0.507(4) 1 d PDU D 1
F12' F 1.3356(7) 0.7637(4) 0.1031(3) 0.318(6) Uani 0.493(4) 1 d PDU D 2
F13' F 1.2489(4) 0.6874(6) 0.1682(4) 0.246(5) Uani 0.493(4) 1 d PDU D 2
F14' F 1.4056(6) 0.6134(4) 0.1142(4) 0.252(6) Uani 0.493(4) 1 d PDU D 2
B4 B 1.3163(3) 0.5984(2) 0.4292(2) 0.703(5) Uani 1 1 d DU . .
F41 F 1.3320(6) 0.6804(3) 0.4203(6) 0.657(7) Uani 0.489(5) 1 d PDU E 1
F42 F 1.4002(6) 0.5339(6) 0.3990(5) 0.679(8) Uani 0.489(5) 1 d PDU E 1
F43 F 1.2295(4) 0.5965(8) 0.4088(4) 0.756(10) Uani 0.489(5) 1 d PDU E 1
F44 F 1.3108(10) 0.5712(7) 0.4892(3) 0.686(7) Uani 0.489(5) 1 d PDU E 1
F41' F 1.3636(5) 0.6442(5) 0.4592(4) 0.700(8) Uani 0.511(5) 1 d PDU E 2
F42' F 1.3379(9) 0.5096(3) 0.4461(5) 0.662(7) Uani 0.511(5) 1 d PDU E 2
F43' F 1.2119(4) 0.6401(8) 0.4392(7) 0.731(9) Uani 0.511(5) 1 d PDU E 2
F44' F 1.3508(9) 0.6075(8) 0.3684(4) 0.649(7) Uani 0.511(5) 1 d PDU E 2
O1W O 1.4743(14) 0.6491(13) 0.5271(8) 0.172(8) Uiso 0.30 1 d P . .
O2W O 1.152(2) 0.513(2) 0.2535(12) 0.168(11) Uiso 0.20 1 d P . .
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N26 Zn1 N32 101.55(16) . . ?
N26 Zn1 N25 73.19(15) . . ?
N32 Zn1 N25 170.36(17) . . ?
N26 Zn1 N31 94.47(18) . . ?
N32 Zn1 N31 77.31(17) . . ?
N25 Zn1 N31 110.80(17) . . ?
N26 Zn1 S3 92.22(14) . . ?
N32 Zn1 S3 77.80(13) . . ?
N25 Zn1 S3 94.15(13) . . ?
N31 Zn1 S3 155.04(12) . . ?
N26 Zn1 S2 152.34(12) . . ?
N32 Zn1 S2 105.87(12) . . ?
N25 Zn1 S2 80.15(12) . . ?
N31 Zn1 S2 88.06(12) . . ?
S3 Zn1 S2 97.01(7) . . ?
N46 Zn2 N35 103.63(17) . . ?
N46 Zn2 N45 77.51(17) . . ?
N35 Zn2 N45 172.61(18) . . ?
N46 Zn2 N36 89.75(18) . . ?
N35 Zn2 N36 75.80(17) . . ?
N45 Zn2 N36 111.56(17) . . ?
N46 Zn2 S3 99.31(14) . . ?
N35 Zn2 S3 76.90(13) . . ?
N45 Zn2 S3 95.71(13) . . ?
N36 Zn2 S3 152.56(11) . . ?
N46 Zn2 S4 150.94(12) . . ?
N35 Zn2 S4 104.20(14) . . ?
N45 Zn2 S4 75.96(13) . . ?
N36 Zn2 S4 89.09(13) . . ?
S3 Zn2 S4 94.94(6) . . ?
N41 Zn3 N42 76.37(18) . . ?
N41 Zn3 N11' 88.3(3) . . ?
N42 Zn3 N11' 107.30(19) . . ?
N41 Zn3 N11 92.4(2) . . ?
N42 Zn3 N11 112.31(18) . . ?
N11' Zn3 N11 5.83(18) . . ?
N41 Zn3 N12' 94.2(3) . . ?
N42 Zn3 N12' 170.5(3) . . ?
N11' Zn3 N12' 72.4(4) . . ?
N11 Zn3 N12' 68.0(4) . . ?
N41 Zn3 N12 119.2(2) . . ?
N42 Zn3 N12 163.1(2) . . ?
N11' Zn3 N12 81.1(2) . . ?
N11 Zn3 N12 75.5(2) . . ?
N12' Zn3 N12 25.8(4) . . ?
N41 Zn3 S1 92.43(15) . . ?
N42 Zn3 S1 98.83(14) . . ?
N11' Zn3 S1 153.25(15) . . ?
N11 Zn3 S1 148.76(13) . . ?
N12' Zn3 S1 80.9(3) . . ?
N12 Zn3 S1 75.2(2) . . ?
N41 Zn3 S4 152.63(13) . . ?
N42 Zn3 S4 77.79(12) . . ?
N11' Zn3 S4 90.9(2) . . ?
N11 Zn3 S4 89.12(16) . . ?
N12' Zn3 S4 111.6(3) . . ?
N12 Zn3 S4 87.62(19) . . ?
S1 Zn3 S4 100.30(7) . . ?
N21 Zn4 N22 75.23(18) . . ?
N21 Zn4 N16 101.3(2) . . ?
N22 Zn4 N16 114.55(19) . . ?
N21 Zn4 N16' 82.6(3) . . ?
N22 Zn4 N16' 117.3(2) . . ?
N16 Zn4 N16' 20.4(3) . . ?
N21 Zn4 N15 127.7(2) . . ?
N22 Zn4 N15 154.5(2) . . ?
N16 Zn4 N15 75.2(2) . . ?
N16' Zn4 N15 80.4(2) . . ?
N21 Zn4 N15' 83.5(3) . . ?
N22 Zn4 N15' 155.6(3) . . ?
N16 Zn4 N15' 81.0(3) . . ?
N16' Zn4 N15' 70.7(3) . . ?
N15 Zn4 N15' 44.1(3) . . ?
N21 Zn4 S1 92.29(17) . . ?
N22 Zn4 S1 93.63(14) . . ?
N16 Zn4 S1 150.93(13) . . ?
N16' Zn4 S1 145.8(2) . . ?
N15 Zn4 S1 76.18(18) . . ?
N15' Zn4 S1 75.1(2) . . ?
N21 Zn4 S2 148.14(16) . . ?
N22 Zn4 S2 75.69(14) . . ?
N16 Zn4 S2 79.32(18) . . ?
N16' Zn4 S2 99.5(3) . . ?
N15 Zn4 S2 83.6(2) . . ?
N15' Zn4 S2 127.4(3) . . ?
S1 Zn4 S2 102.27(7) . . ?
C8 S1 C8' 39.9(5) . . ?
C8 S1 Zn4 98.9(3) . . ?
C8' S1 Zn4 93.1(4) . . ?
C8 S1 Zn3 104.3(3) . . ?
C8' S1 Zn3 103.1(4) . . ?
Zn4 S1 Zn3 156.66(7) . . ?
C23 S2 Zn1 94.6(2) . . ?
C23 S2 Zn4 98.0(2) . . ?
Zn1 S2 Zn4 140.74(9) . . ?
C38 S3 Zn1 94.0(2) . . ?
C38 S3 Zn2 100.6(2) . . ?
Zn1 S3 Zn2 151.48(8) . . ?
C52 S4 Zn2 96.5(2) . . ?
C52 S4 Zn3 94.4(2) . . ?
Zn2 S4 Zn3 144.82(7) . . ?
C1 N11 C5 120.9(5) . . ?
C1 N11 Zn3 126.5(4) . . ?
C5 N11 Zn3 112.5(4) . . ?
N11 C1 C2 119.7(5) . . ?
C3 C2 C1 119.5(5) . . ?
C2 C3 C4 120.1(6) . . ?
C3 C4 C5 119.2(5) . . ?
N11 C5 C4 120.1(5) . . ?
N11 C5 C6 119.1(6) . . ?
C4 C5 C6 120.5(5) . . ?
N12 C6 C7 125.9(8) . . ?
N12 C6 C5 115.0(7) . . ?
C7 C6 C5 119.2(8) . . ?
C6 N12 N13 121.8(7) . . ?
C6 N12 Zn3 117.9(6) . . ?
N13 N12 Zn3 120.3(5) . . ?
N12 N13 C8 124.5(6) . . ?
N14 C8 N13 119.5(6) . . ?
N14 C8 S1 125.8(6) . . ?
N13 C8 S1 114.6(6) . . ?
C8 N14 N15 116.7(6) . . ?
C9 N15 N14 118.8(7) . . ?
C9 N15 Zn4 119.3(6) . . ?
N14 N15 Zn4 121.9(4) . . ?
N15 C9 C11 111.7(7) . . ?
N15 C9 C10 121.7(8) . . ?
C11 C9 C10 126.5(7) . . ?
N16 C11 C12 115.6(5) . . ?
N16 C11 C9 119.1(5) . . ?
C12 C11 C9 125.2(5) . . ?
C11 C12 C13 122.0(5) . . ?
C14 C13 C12 116.5(5) . . ?
C15 C14 C13 123.3(5) . . ?
N16 C15 C14 115.6(5) . . ?
C15 N16 C11 126.3(5) . . ?
C15 N16 Zn4 119.4(3) . . ?
C11 N16 Zn4 113.5(4) . . ?
C1' N11' C5' 129.6(7) . . ?
C1' N11' Zn3 116.3(4) . . ?
C5' N11' Zn3 113.9(5) . . ?
N11' C1' C2' 111.1(5) . . ?
C1' C2' C3' 128.1(6) . . ?
C4' C3' C2' 111.0(6) . . ?
C3' C4' C5' 127.4(6) . . ?
C6' C5' N11' 121.3(9) . . ?
C6' C5' C4' 126.3(9) . . ?
N11' C5' C4' 111.8(6) . . ?
N12' C6' C5' 113.6(11) . . ?
N12' C6' C7' 122.7(12) . . ?
C5' C6' C7' 123.5(13) . . ?
C6' N12' N13' 121.9(11) . . ?
C6' N12' Zn3 117.7(9) . . ?
N13' N12' Zn3 120.4(9) . . ?
N12' N13' C8' 117.7(9) . . ?
N14' C8' N13' 97.7(9) . . ?
N14' C8' S1 144.3(10) . . ?
N13' C8' S1 117.0(7) . . ?
C8' N14' N15' 101.1(10) . . ?
C9' N15' N14' 120.9(10) . . ?
C9' N15' Zn4 113.3(9) . . ?
N14' N15' Zn4 125.8(7) . . ?
N15' C9' C10' 129.0(11) . . ?
N15' C9' C11' 122.0(8) . . ?
C10' C9' C11' 108.4(8) . . ?
N16' C11' C12' 145.4(6) . . ?
N16' C11' C9' 109.1(5) . . ?
C12' C11' C9' 104.4(6) . . ?
N16' C11' C13' 102.6(5) . . ?
C12' C11' C13' 44.1(3) . . ?
C9' C11' C13' 148.3(5) . . ?
C13' C12' C11' 91.7(5) . . ?
C14' C13' C12' 145.1(6) . . ?
C14' C13' C11' 101.6(4) . . ?
C12' C13' C11' 44.2(3) . . ?
C15' C14' C13' 95.4(6) . . ?
N16' C15' C14' 142.1(5) . . ?
C15' N16' C11' 96.2(5) . . ?
C15' N16' Zn4 139.2(5) . . ?
C11' N16' Zn4 124.5(5) . . ?
C16 N21 C20 112.8(6) . . ?
C16 N21 Zn4 127.3(4) . . ?
C20 N21 Zn4 119.9(5) . . ?
N21 C16 C17 129.4(6) . . ?
C18 C17 C16 114.1(7) . . ?
C17 C18 C19 119.3(8) . . ?
C18 C19 C20 118.3(6) . . ?
N21 C20 C21 114.6(6) . . ?
N21 C20 C19 125.3(6) . . ?
C21 C20 C19 119.7(5) . . ?
N22 C21 C20 114.1(5) . . ?
N22 C21 C22 122.3(5) . . ?
C20 C21 C22 123.6(5) . . ?
N23 N22 C21 119.8(4) . . ?
N23 N22 Zn4 123.7(3) . . ?
C21 N22 Zn4 116.0(4) . . ?
N22 N23 C23 120.1(4) . . ?
N24 C23 N23 119.3(5) . . ?
N24 C23 S2 123.0(4) . . ?
N23 C23 S2 117.7(4) . . ?
C23 N24 N25 121.7(4) . . ?
C24 N25 N24 122.6(4) . . ?
C24 N25 Zn1 119.4(3) . . ?
N24 N25 Zn1 117.3(3) . . ?
N25 C24 C26 115.3(5) . . ?
N25 C24 C25 121.1(5) . . ?
C26 C24 C25 123.6(5) . . ?
N26 C26 C27 126.8(5) . . ?
N26 C26 C24 114.3(5) . . ?
C27 C26 C24 118.1(5) . . ?
C26 C27 C28 117.6(5) . . ?
C29 C28 C27 116.0(6) . . ?
C30 C29 C28 119.7(5) . . ?
N26 C30 C29 124.5(5) . . ?
C26 N26 C30 115.0(5) . . ?
C26 N26 Zn1 117.7(4) . . ?
C30 N26 Zn1 127.3(4) . . ?
C31 N31 C35 120.4(5) . . ?
C31 N31 Zn1 126.4(3) . . ?
C35 N31 Zn1 112.7(4) . . ?
C32 C31 N31 124.0(5) . . ?
C33 C32 C31 114.9(7) . . ?
C32 C33 C34 125.1(7) . . ?
C33 C34 C35 118.8(5) . . ?
N31 C35 C34 116.6(6) . . ?
N31 C35 C36 114.7(5) . . ?
C34 C35 C36 128.7(5) . . ?
N32 C36 C35 117.6(5) . . ?
N32 C36 C37 124.1(6) . . ?
C35 C36 C37 118.4(5) . . ?
C36 N32 N33 117.4(4) . . ?
C36 N32 Zn1 117.5(4) . . ?
N33 N32 Zn1 125.1(3) . . ?
C38 N33 N32 113.3(4) . . ?
N33 C38 N34 114.1(5) . . ?
N33 C38 S3 129.4(5) . . ?
N34 C38 S3 116.4(4) . . ?
C38 N34 N35 119.7(4) . . ?
C39 N35 N34 119.0(4) . . ?
C39 N35 Zn2 117.4(4) . . ?
N34 N35 Zn2 123.2(3) . . ?
N35 C39 C40 124.5(5) . . ?
N35 C39 C41 114.1(5) . . ?
C40 C39 C41 121.4(6) . . ?
N36 C41 C42 119.9(5) . . ?
N36 C41 C39 116.9(5) . . ?
C42 C41 C39 123.0(5) . . ?
C43 C42 C41 116.0(6) . . ?
C44 C43 C42 123.2(7) . . ?
C43 C44 C45 115.3(6) . . ?
N36 C45 C44 127.1(5) . . ?
C41 N36 C45 118.4(5) . . ?
C41 N36 Zn2 114.6(4) . . ?
C45 N36 Zn2 127.0(4) . . ?
C46 N41 C50 115.0(5) . . ?
C46 N41 Zn3 129.0(4) . . ?
C50 N41 Zn3 115.6(4) . . ?
N41 C46 C47 129.8(6) . . ?
C46 C47 C48 116.0(6) . . ?
C47 C48 C49 118.8(6) . . ?
C50 C49 C48 116.0(6) . . ?
N41 C50 C49 124.1(6) . . ?
N41 C50 C51 116.5(5) . . ?
C49 C50 C51 119.3(6) . . ?
N42 C51 C50 114.3(5) . . ?
N42 C51 C53 121.0(6) . . ?
C50 C51 C53 124.5(5) . . ?
N44 C52 N43 114.0(6) . . ?
N44 C52 S4 121.3(4) . . ?
N43 C52 S4 124.7(5) . . ?
C51 N42 N43 119.5(5) . . ?
C51 N42 Zn3 117.2(4) . . ?
N43 N42 Zn3 123.3(3) . . ?
C52 N43 N42 116.7(5) . . ?
N45 C54 C56 118.7(5) . . ?
N45 C54 C55 128.4(5) . . ?
C56 C54 C55 112.9(5) . . ?
C52 N44 N45 118.6(5) . . ?
C54 N45 N44 120.2(5) . . ?
C54 N45 Zn2 116.2(3) . . ?
N44 N45 Zn2 123.4(4) . . ?
C57 C56 N46 119.9(5) . . ?
C57 C56 C54 124.4(5) . . ?
N46 C56 C54 115.7(5) . . ?
C58 C57 C56 121.0(7) . . ?
C57 C58 C59 124.3(7) . . ?
C60 C59 C58 114.4(6) . . ?
N46 C60 C59 120.4(5) . . ?
C60 N46 C56 120.0(5) . . ?
C60 N46 Zn2 127.9(4) . . ?
C56 N46 Zn2 111.6(3) . . ?
F21 B2 F24' 129.8(7) . . ?
F21 B2 F23' 80.2(6) . . ?
F24' B2 F23' 114.1(6) . . ?
F21 B2 F21' 105.3(5) . . ?
F24' B2 F21' 112.7(6) . . ?
F23' B2 F21' 110.0(7) . . ?
F21 B2 F22 115.6(5) . . ?
F24' B2 F22 55.6(5) . . ?
F23' B2 F22 164.1(5) . . ?
F21' B2 F22 68.4(6) . . ?
F21 B2 F24 112.3(5) . . ?
F24' B2 F24 116.8(6) . . ?
F23' B2 F24 62.2(6) . . ?
F21' B2 F24 51.2(5) . . ?
F22 B2 F24 109.6(5) . . ?
F21 B2 F23 109.6(5) . . ?
F24' B2 F23 50.2(5) . . ?
F23' B2 F23 65.4(5) . . ?
F21' B2 F23 143.0(5) . . ?
F22 B2 F23 105.8(5) . . ?
F24 B2 F23 102.9(4) . . ?
F21 B2 F22' 28.8(5) . . ?
F24' B2 F22' 106.8(6) . . ?
F23' B2 F22' 106.6(6) . . ?
F21' B2 F22' 106.1(6) . . ?
F22 B2 F22' 88.7(5) . . ?
F24 B2 F22' 135.8(5) . . ?
F23 B2 F22' 110.3(6) . . ?
F33' B3 F34 108.7(7) . . ?
F33' B3 F32' 110.0(6) . . ?
F34 B3 F32' 38.1(5) . . ?
F33' B3 F31' 110.6(8) . . ?
F34 B3 F31' 136.7(6) . . ?
F32' B3 F31' 109.4(7) . . ?
F33' B3 F34' 108.9(7) . . ?
F34 B3 F34' 72.3(6) . . ?
F32' B3 F34' 107.6(6) . . ?
F31' B3 F34' 110.3(6) . . ?
F33' B3 F32 23.3(5) . . ?
F34 B3 F32 109.0(5) . . ?
F32' B3 F32 125.3(6) . . ?
F31' B3 F32 114.3(7) . . ?
F34' B3 F32 86.6(6) . . ?
F33' B3 F33 130.3(6) . . ?
F34 B3 F33 108.3(5) . . ?
F32' B3 F33 119.7(5) . . ?
F31' B3 F33 56.1(5) . . ?
F34' B3 F33 54.5(5) . . ?
F32 B3 F33 111.6(5) . . ?
F33' B3 F31 87.0(5) . . ?
F34 B3 F31 108.6(5) . . ?
F32' B3 F31 70.6(5) . . ?
F31' B3 F31 56.9(5) . . ?
F34' B3 F31 163.1(6) . . ?
F32 B3 F31 108.3(4) . . ?
F33 B3 F31 111.0(5) . . ?
F14' B1 F13' 114.8(6) . . ?
F14' B1 F14 63.7(5) . . ?
F13' B1 F14 146.1(6) . . ?
F14' B1 F11 106.5(5) . . ?
F13' B1 F11 106.5(5) . . ?
F14 B1 F11 106.1(5) . . ?
F14' B1 F12' 110.5(5) . . ?
F13' B1 F12' 112.7(6) . . ?
F14 B1 F12' 48.6(5) . . ?
F11 B1 F12' 105.2(6) . . ?
F14' B1 F12 140.9(7) . . ?
F13' B1 F12 44.5(5) . . ?
F14 B1 F12 113.1(5) . . ?
F11 B1 F12 111.4(5) . . ?
F12' B1 F12 68.9(5) . . ?
F14' B1 F13 48.4(5) . . ?
F13' B1 F13 67.1(5) . . ?
F14 B1 F13 107.7(6) . . ?
F11 B1 F13 113.3(6) . . ?
F12' B1 F13 139.9(7) . . ?
F12 B1 F13 105.4(5) . . ?
F41 B4 F42' 156.4(8) . . ?
F41 B4 F43 112.5(7) . . ?
F42' B4 F43 91.0(8) . . ?
F41 B4 F41' 47.0(7) . . ?
F42' B4 F41' 112.2(7) . . ?
F43 B4 F41' 148.6(6) . . ?
F41 B4 F42 107.8(6) . . ?
F42' B4 F42 60.2(6) . . ?
F43 B4 F42 109.7(6) . . ?
F41' B4 F42 100.4(6) . . ?
F41 B4 F43' 90.8(7) . . ?
F42' B4 F43' 109.5(7) . . ?
F43 B4 F43' 39.6(7) . . ?
F41' B4 F43' 110.1(7) . . ?
F42 B4 F43' 149.2(8) . . ?
F41 B4 F44 113.2(8) . . ?
F42' B4 F44 57.2(6) . . ?
F43 B4 F44 108.2(7) . . ?
F41' B4 F44 71.2(7) . . ?
F42 B4 F44 105.2(6) . . ?
F43' B4 F44 88.8(8) . . ?
F41 B4 F44' 71.1(8) . . ?
F42' B4 F44' 111.9(7) . . ?
F43 B4 F44' 83.9(7) . . ?
F41' B4 F44' 105.0(7) . . ?
F42 B4 F44' 58.5(6) . . ?
F43' B4 F44' 107.9(8) . . ?
F44 B4 F44' 162.9(7) . . ?
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 N26 2.122(5) . ?
Zn1 N32 2.125(4) . ?
Zn1 N25 2.152(4) . ?
Zn1 N31 2.156(5) . ?
Zn1 S3 2.470(2) . ?
Zn1 S2 2.4834(19) . ?
Zn2 N46 2.099(5) . ?
Zn2 N35 2.111(4) . ?
Zn2 N45 2.115(4) . ?
Zn2 N36 2.140(5) . ?
Zn2 S3 2.476(2) . ?
Zn2 S4 2.5124(19) . ?
Zn3 N41 2.056(5) . ?
Zn3 N42 2.114(5) . ?
Zn3 N11' 2.123(7) . ?
Zn3 N11 2.181(6) . ?
Zn3 N12' 2.188(11) . ?
Zn3 N12 2.189(6) . ?
Zn3 S1 2.459(2) . ?
Zn3 S4 2.5198(18) . ?
Zn4 N21 2.019(6) . ?
Zn4 N22 2.123(4) . ?
Zn4 N16 2.137(6) . ?
Zn4 N16' 2.152(5) . ?
Zn4 N15 2.198(6) . ?
Zn4 N15' 2.401(11) . ?
Zn4 S1 2.451(2) . ?
Zn4 S2 2.514(2) . ?
S1 C8 1.687(5) . ?
S1 C8' 1.700(8) . ?
S2 C23 1.731(5) . ?
S3 C38 1.740(5) . ?
S4 C52 1.715(7) . ?
N11 C1 1.350(6) . ?
N11 C5 1.363(6) . ?
C1 C2 1.389(7) . ?
C2 C3 1.374(6) . ?
C3 C4 1.377(7) . ?
C4 C5 1.381(7) . ?
C5 C6 1.473(10) . ?
C6 N12 1.276(12) . ?
C6 C7 1.439(10) . ?
N12 N13 1.343(9) . ?
N13 C8 1.349(11) . ?
C8 N14 1.267(9) . ?
N14 N15 1.366(10) . ?
N15 C9 1.281(10) . ?
C9 C11 1.503(11) . ?
C9 C10 1.506(11) . ?
C11 N16 1.363(6) . ?
C11 C12 1.391(7) . ?
C12 C13 1.396(7) . ?
C13 C14 1.388(6) . ?
C14 C15 1.369(7) . ?
C15 N16 1.350(6) . ?
N11' C1' 1.357(7) . ?
N11' C5' 1.364(7) . ?
C1' C2' 1.388(8) . ?
C2' C3' 1.389(7) . ?
C3' C4' 1.384(7) . ?
C4' C5' 1.385(8) . ?
C5' C6' 1.312(15) . ?
C6' N12' 1.31(2) . ?
C6' C7' 1.513(18) . ?
N12' N13' 1.415(15) . ?
N13' C8' 1.575(16) . ?
C8' N14' 1.301(13) . ?
N14' N15' 1.322(17) . ?
N15' C9' 1.261(12) . ?
C9' C10' 1.446(8) . ?
C9' C11' 1.509(13) . ?
C11' N16' 1.383(6) . ?
C11' C12' 1.413(6) . ?
C11' C13' 2.026(10) . ?
C12' C13' 1.411(8) . ?
C13' C14' 1.406(7) . ?
C14' C15' 1.390(7) . ?
C15' N16' 1.370(7) . ?
N21 C16 1.251(10) . ?
N21 C20 1.348(7) . ?
C16 C17 1.498(11) . ?
C17 C18 1.367(9) . ?
C18 C19 1.377(10) . ?
C19 C20 1.430(9) . ?
C20 C21 1.412(9) . ?
C21 N22 1.359(7) . ?
C21 C22 1.600(7) . ?
N22 N23 1.318(6) . ?
N23 C23 1.365(7) . ?
C23 N24 1.321(7) . ?
N24 N25 1.349(6) . ?
N25 C24 1.220(7) . ?
C24 C26 1.489(7) . ?
C24 C25 1.547(7) . ?
C26 N26 1.303(6) . ?
C26 C27 1.340(8) . ?
C27 C28 1.397(8) . ?
C28 C29 1.382(8) . ?
C29 C30 1.349(8) . ?
C30 N26 1.309(7) . ?
N31 C31 1.371(7) . ?
N31 C35 1.382(6) . ?
C31 C32 1.363(9) . ?
C32 C33 1.338(8) . ?
C33 C34 1.381(9) . ?
C34 C35 1.411(8) . ?
C35 C36 1.516(9) . ?
C36 N32 1.244(7) . ?
C36 C37 1.553(7) . ?
N32 N33 1.344(7) . ?
N33 C38 1.259(7) . ?
C38 N34 1.347(8) . ?
N34 N35 1.399(6) . ?
N35 C39 1.296(8) . ?
C39 C40 1.466(8) . ?
C39 C41 1.491(8) . ?
C41 N36 1.308(6) . ?
C41 C42 1.448(9) . ?
C42 C43 1.396(8) . ?
C43 C44 1.327(9) . ?
C44 C45 1.338(9) . ?
C45 N36 1.333(6) . ?
N41 C46 1.244(7) . ?
N41 C50 1.360(7) . ?
C46 C47 1.361(8) . ?
C47 C48 1.391(9) . ?
C48 C49 1.414(9) . ?
C49 C50 1.395(8) . ?
C50 C51 1.437(8) . ?
C51 N42 1.301(6) . ?
C51 C53 1.550(8) . ?
C52 N44 1.316(8) . ?
C52 N43 1.321(6) . ?
N42 N43 1.343(6) . ?
C54 N45 1.220(7) . ?
C54 C56 1.439(7) . ?
C54 C55 1.538(8) . ?
N44 N45 1.333(5) . ?
C56 C57 1.344(9) . ?
C56 N46 1.394(7) . ?
C57 C58 1.287(9) . ?
C58 C59 1.426(9) . ?
C59 C60 1.422(9) . ?
C60 N46 1.367(6) . ?
B2 F21 1.303(5) . ?
B2 F24' 1.307(6) . ?
B2 F23' 1.313(6) . ?
B2 F21' 1.322(6) . ?
B2 F22 1.324(6) . ?
B2 F24 1.333(6) . ?
B2 F23 1.336(5) . ?
B2 F22' 1.343(6) . ?
B3 F33' 1.320(6) . ?
B3 F34 1.321(6) . ?
B3 F32' 1.321(7) . ?
B3 F31' 1.321(7) . ?
B3 F34' 1.327(6) . ?
B3 F32 1.328(5) . ?
B3 F33 1.330(5) . ?
B3 F31 1.331(5) . ?
B1 F14' 1.309(6) . ?
B1 F13' 1.311(6) . ?
B1 F14 1.317(6) . ?
B1 F11 1.318(6) . ?
B1 F12' 1.320(6) . ?
B1 F12 1.322(5) . ?
B1 F13 1.326(6) . ?
B4 F41 1.310(6) . ?
B4 F42' 1.312(5) . ?
B4 F43 1.321(7) . ?
B4 F41' 1.322(7) . ?
B4 F42 1.327(6) . ?
B4 F43' 1.328(6) . ?
B4 F44 1.332(6) . ?
B4 F44' 1.334(9) . ?
