#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/58/4305869.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_4305869
loop_
_publ_author_name
'Ai-Xin Zhu'
'Jie-Peng Zhang'
'Yan-Yong Lin'
'Xiao-Ming Chen'
_publ_section_title
;
Pentanuclear and Heptanuclear Helicates By Self-Assembly of d10 Metal Ions
and a Rigid Aromatic Bis-Bidentate Chelator
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7389
_journal_page_last               7395
_journal_paper_doi               10.1021/ic8007969
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         Zn5O(C102H66N36)
_chemical_formula_sum            'C105 H73 Cl2 N37 O19.5 Zn5'
_chemical_formula_weight         2562.75
_chemical_name_common            'Pentanuclear Zn(II) Cluster'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.858(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.789(3)
_cell_length_b                   14.8820(15)
_cell_length_c                   31.250(3)
_cell_measurement_temperature    150(2)
_cell_volume                     11931(2)
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_collection       'SMART, 1998.'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000.'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       'ω scan'
_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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            77256
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.8505
_exptl_absorpt_correction_T_min  0.7308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5208
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.579
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1596
_refine_ls_number_reflns         21636
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1308P)²+32.1005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2044
_refine_ls_wR_factor_ref         0.2314
_reflns_number_gt                15041
_reflns_number_total             21636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8007969-file001_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_formula_sum        'C105 H73 Cl2 N37 O19.50 Zn5'
_cod_database_code               4305869
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.76275(3) 0.48665(5) 0.12059(2) 0.02784(18) Uani 1 1 d . . .
Zn2 Zn 0.7500 0.61707(7) 0.2500 0.0309(2) Uani 1 2 d S . .
Zn3 Zn 0.68166(3) 0.40969(5) 0.24055(2) 0.03025(19) Uani 1 1 d . . .
Zn4 Zn 0.13308(3) 0.13768(5) 0.15170(2) 0.02653(18) Uani 1 1 d . . .
Zn5 Zn 0.2500 0.01246(7) 0.2500 0.0285(2) Uani 1 2 d S . .
Zn6 Zn 0.20245(3) 0.21920(5) 0.28688(2) 0.02695(18) Uani 1 1 d . . .
O1 O 0.7500 0.4800(4) 0.2500 0.0456(17) Uani 1 2 d S . .
O2 O 0.2500 0.1507(4) 0.2500 0.0466(18) Uani 1 2 d S . .
N1 N 0.8384(2) 0.4856(3) 0.09432(15) 0.0313(12) Uani 1 1 d . . .
N2 N 0.9228(2) 0.5188(3) 0.10704(16) 0.0329(12) Uani 1 1 d . . .
H2A H 0.9511 0.5427 0.1189 0.039 Uiso 1 1 calc R . .
N3 N 0.81058(19) 0.5682(3) 0.16547(15) 0.0290(11) Uani 1 1 d . . .
N4 N 0.80479(19) 0.6120(3) 0.20242(15) 0.0297(11) Uani 1 1 d . . .
N5 N 0.8097(2) 0.6919(3) 0.27896(16) 0.0363(13) Uani 1 1 d . . .
N6 N 0.8905(2) 0.7426(4) 0.27896(18) 0.0442(15) Uani 1 1 d . . .
H6A H 0.9209 0.7513 0.2708 0.053 Uiso 1 1 calc R . .
N7 N 0.7315(2) 0.3795(4) 0.07844(17) 0.0374(13) Uani 1 1 d . . .
N8 N 0.7238(2) 0.2331(4) 0.0668(2) 0.0552(19) Uani 1 1 d . . .
H8A H 0.7281 0.1762 0.0704 0.066 Uiso 1 1 calc R . .
N9 N 0.7806(2) 0.3649(3) 0.15882(16) 0.0319(12) Uani 1 1 d . . .
N10 N 0.79885(19) 0.3438(3) 0.19902(16) 0.0310(12) Uani 1 1 d . . .
N11 N 0.8257(2) 0.2772(4) 0.27727(19) 0.0426(15) Uani 1 1 d . . .
N12 N 0.8196(2) 0.1337(4) 0.2587(3) 0.0564(19) Uani 1 1 d . . .
H12A H 0.8134 0.0866 0.2430 0.068 Uiso 1 1 calc R . .
N13 N 0.7256(2) 0.5899(4) 0.08041(15) 0.0320(12) Uani 1 1 d . . .
N14 N 0.6495(2) 0.6512(4) 0.05585(16) 0.0362(12) Uani 1 1 d . . .
H14A H 0.6168 0.6639 0.0538 0.043 Uiso 1 1 calc R . .
N15 N 0.68823(19) 0.5067(3) 0.14728(15) 0.0291(11) Uani 1 1 d . . .
N16 N 0.6640(2) 0.4797(4) 0.18117(15) 0.0315(12) Uani 1 1 d . . .
N17 N 0.60589(19) 0.4474(3) 0.24499(15) 0.0310(12) Uani 1 1 d . . .
N18 N 0.5341(2) 0.5106(4) 0.21478(16) 0.0388(13) Uani 1 1 d . . .
H18A H 0.5136 0.5408 0.1966 0.047 Uiso 1 1 calc R . .
N19 N 0.12042(18) 0.2457(3) 0.10413(15) 0.0272(11) Uani 1 1 d . . .
N20 N 0.1176(2) 0.3933(4) 0.09261(16) 0.0359(13) Uani 1 1 d . . .
H20A H 0.1198 0.4500 0.0978 0.043 Uiso 1 1 calc R . .
N21 N 0.15184(19) 0.2605(3) 0.18936(15) 0.0268(11) Uani 1 1 d . . .
N22 N 0.16880(19) 0.2829(3) 0.22986(15) 0.0283(11) Uani 1 1 d . . .
N23 N 0.21006(19) 0.3524(3) 0.30482(15) 0.0291(11) Uani 1 1 d . . .
N24 N 0.1948(2) 0.4951(4) 0.28591(17) 0.0405(14) Uani 1 1 d . . .
H24A H 0.1863 0.5412 0.2701 0.049 Uiso 1 1 calc R . .
N25 N 0.05032(19) 0.1235(3) 0.16098(16) 0.0293(11) Uani 1 1 d . . .
N26 N -0.0083(2) 0.0609(4) 0.19920(18) 0.0369(13) Uani 1 1 d . . .
H26A H -0.0208 0.0300 0.2190 0.044 Uiso 1 1 calc R . .
N27 N 0.13371(19) 0.0545(3) 0.20908(15) 0.0280(11) Uani 1 1 d . . .
N28 N 0.16921(19) 0.0156(3) 0.23714(15) 0.0290(11) Uani 1 1 d . . .
N29 N 0.2291(2) -0.0692(3) 0.29910(15) 0.0310(12) Uani 1 1 d . . .
N30 N 0.1649(2) -0.1223(4) 0.33354(17) 0.0394(13) Uani 1 1 d . . .
H30A H 0.1338 -0.1330 0.3399 0.047 Uiso 1 1 calc R . .
N31 N 0.13676(19) 0.1763(3) 0.31259(15) 0.0286(11) Uani 1 1 d . . .
N32 N 0.1031(2) 0.1068(4) 0.36582(17) 0.0395(14) Uani 1 1 d . . .
H32A H 0.1013 0.0765 0.3891 0.047 Uiso 1 1 calc R . .
N33 N 0.23581(19) 0.1486(3) 0.34164(15) 0.0277(11) Uani 1 1 d . . .
N34 N 0.28328(18) 0.1219(3) 0.35873(14) 0.0254(10) Uani 1 1 d . . .
N35 N 0.36802(18) 0.0368(3) 0.39781(15) 0.0274(11) Uani 1 1 d . . .
N36 N 0.3265(2) -0.0212(3) 0.45048(15) 0.0296(11) Uani 1 1 d . . .
H36A H 0.3014 -0.0332 0.4657 0.036 Uiso 1 1 calc R . .
C1 C 0.8654(2) 0.4426(4) 0.06366(19) 0.0308(14) Uani 1 1 d . . .
C2 C 0.8478(3) 0.3892(5) 0.0287(2) 0.0398(16) Uani 1 1 d . . .
H2B H 0.8126 0.3760 0.0225 0.048 Uiso 1 1 calc R . .
C3 C 0.8844(3) 0.3566(5) 0.0035(2) 0.0424(17) Uani 1 1 d . . .
H3A H 0.8733 0.3216 -0.0203 0.051 Uiso 1 1 calc R . .
C4 C 0.9369(3) 0.3742(5) 0.0123(2) 0.0449(18) Uani 1 1 d . . .
H4A H 0.9604 0.3499 -0.0052 0.054 Uiso 1 1 calc R . .
C5 C 0.9552(3) 0.4273(5) 0.0468(2) 0.0423(17) Uani 1 1 d . . .
H5A H 0.9905 0.4395 0.0529 0.051 Uiso 1 1 calc R . .
C6 C 0.9185(2) 0.4616(4) 0.07178(19) 0.0331(14) Uani 1 1 d . . .
C7 C 0.8745(2) 0.5299(4) 0.11927(19) 0.0284(13) Uani 1 1 d . . .
C8 C 0.8602(2) 0.5782(4) 0.15695(19) 0.0285(13) Uani 1 1 d . . .
C9 C 0.8886(2) 0.6293(4) 0.1889(2) 0.0330(14) Uani 1 1 d . . .
H9A H 0.9235 0.6458 0.1911 0.040 Uiso 1 1 calc R . .
C10 C 0.8512(3) 0.6492(4) 0.21643(19) 0.0330(14) Uani 1 1 d . . .
C11 C 0.8513(3) 0.6947(4) 0.2579(2) 0.0355(15) Uani 1 1 d . . .
C12 C 0.8214(3) 0.7434(4) 0.3158(2) 0.0424(18) Uani 1 1 d . . .
C13 C 0.7912(4) 0.7636(5) 0.3490(2) 0.055(2) Uani 1 1 d . . .
H13A H 0.7572 0.7426 0.3491 0.065 Uiso 1 1 calc R . .
C14 C 0.8145(4) 0.8167(5) 0.3822(2) 0.065(3) Uani 1 1 d . . .
H14B H 0.7955 0.8325 0.4047 0.078 Uiso 1 1 calc R . .
C15 C 0.8661(5) 0.8470(5) 0.3823(2) 0.076(3) Uani 1 1 d . . .
H15A H 0.8802 0.8822 0.4052 0.091 Uiso 1 1 calc R . .
C16 C 0.8964(4) 0.8267(5) 0.3501(3) 0.068(3) Uani 1 1 d . . .
H16A H 0.9308 0.8459 0.3507 0.082 Uiso 1 1 calc R . .
C17 C 0.8723(3) 0.7751(4) 0.3163(2) 0.0483(19) Uani 1 1 d . . .
C18 C 0.7017(3) 0.3673(6) 0.0395(2) 0.050(2) Uani 1 1 d . . .
C19 C 0.6770(3) 0.4277(7) 0.0098(2) 0.063(2) Uani 1 1 d . . .
H19A H 0.6812 0.4894 0.0132 0.075 Uiso 1 1 calc R . .
C20 C 0.6465(4) 0.3923(9) -0.0247(3) 0.082(3) Uani 1 1 d . . .
H20B H 0.6296 0.4320 -0.0444 0.098 Uiso 1 1 calc R . .
C21 C 0.6395(4) 0.3048(9) -0.0316(3) 0.082(3) Uani 1 1 d . . .
H21A H 0.6176 0.2861 -0.0554 0.098 Uiso 1 1 calc R . .
C22 C 0.6633(4) 0.2419(8) -0.0049(3) 0.078(3) Uani 1 1 d . . .
H22A H 0.6585 0.1807 -0.0101 0.093 Uiso 1 1 calc R . .
C23 C 0.6962(3) 0.2747(6) 0.0319(3) 0.056(2) Uani 1 1 d . . .
C24 C 0.7428(3) 0.2985(5) 0.0943(2) 0.0422(18) Uani 1 1 d . . .
C25 C 0.7680(2) 0.2873(4) 0.1368(2) 0.0351(15) Uani 1 1 d . . .
C26 C 0.7783(3) 0.2138(5) 0.1639(2) 0.0446(18) Uani 1 1 d . . .
H26B H 0.7736 0.1531 0.1575 0.053 Uiso 1 1 calc R . .
C27 C 0.7969(3) 0.2523(4) 0.2024(2) 0.0413(17) Uani 1 1 d . . .
C28 C 0.8139(3) 0.2195(5) 0.2457(3) 0.0441(18) Uani 1 1 d . . .
C29 C 0.8415(3) 0.2256(5) 0.3132(3) 0.051(2) Uani 1 1 d . . .
C30 C 0.8602(3) 0.2512(6) 0.3541(3) 0.059(2) Uani 1 1 d . . .
H30B H 0.8630 0.3114 0.3619 0.071 Uiso 1 1 calc R . .
C31 C 0.8748(4) 0.1830(7) 0.3832(3) 0.076(3) Uani 1 1 d U . .
H31A H 0.8890 0.1971 0.4109 0.091 Uiso 1 1 calc R . .
C32 C 0.8679(4) 0.0914(7) 0.3706(4) 0.081(3) Uani 1 1 d U . .
H32B H 0.8762 0.0469 0.3911 0.098 Uiso 1 1 calc R . .
C33 C 0.8501(4) 0.0666(7) 0.3307(4) 0.080(3) Uani 1 1 d U . .
H33A H 0.8467 0.0064 0.3231 0.096 Uiso 1 1 calc R . .
C34 C 0.8368(3) 0.1352(5) 0.3008(3) 0.065(3) Uani 1 1 d . . .
C35 C 0.7330(3) 0.6421(4) 0.0451(2) 0.0355(15) Uani 1 1 d . . .
C36 C 0.7780(3) 0.6609(5) 0.0254(2) 0.0434(17) Uani 1 1 d . . .
H36B H 0.8097 0.6343 0.0349 0.052 Uiso 1 1 calc R . .
C37 C 0.7739(3) 0.7198(5) -0.0084(2) 0.052(2) Uani 1 1 d . . .
H37A H 0.8035 0.7340 -0.0217 0.062 Uiso 1 1 calc R . .
C38 C 0.7263(4) 0.7592(5) -0.0236(2) 0.058(2) Uani 1 1 d . . .
H38A H 0.7252 0.7989 -0.0467 0.070 Uiso 1 1 calc R . .
C39 C 0.6814(3) 0.7407(5) -0.0054(2) 0.0461(18) Uani 1 1 d . . .
H39A H 0.6496 0.7663 -0.0157 0.055 Uiso 1 1 calc R . .
C40 C 0.6857(3) 0.6816(4) 0.02908(19) 0.0354(15) Uani 1 1 d . . .
C41 C 0.6756(2) 0.5981(4) 0.08567(19) 0.0311(14) Uani 1 1 d . . .
C42 C 0.6544(2) 0.5573(4) 0.12217(19) 0.0299(13) Uani 1 1 d . . .
C43 C 0.6068(2) 0.5633(4) 0.13910(18) 0.0301(13) Uani 1 1 d . . .
H43A H 0.5767 0.5931 0.1279 0.036 Uiso 1 1 calc R . .
C44 C 0.6151(2) 0.5144(4) 0.17645(19) 0.0312(14) Uani 1 1 d . . .
C45 C 0.5846(2) 0.4930(4) 0.2115(2) 0.0331(14) Uani 1 1 d . . .
C46 C 0.5665(2) 0.4320(4) 0.27113(19) 0.0304(14) Uani 1 1 d . . .
C47 C 0.5669(3) 0.3849(4) 0.30984(19) 0.0357(15) Uani 1 1 d . . .
H47A H 0.5968 0.3572 0.3227 0.043 Uiso 1 1 calc R . .
C48 C 0.5201(3) 0.3818(5) 0.3281(2) 0.0428(17) Uani 1 1 d . . .
H48A H 0.5186 0.3507 0.3537 0.051 Uiso 1 1 calc R . .
C49 C 0.4754(3) 0.4234(6) 0.3094(2) 0.053(2) Uani 1 1 d . . .
H49A H 0.4450 0.4203 0.3230 0.063 Uiso 1 1 calc R . .
C50 C 0.4749(3) 0.4695(6) 0.2709(2) 0.051(2) Uani 1 1 d . . .
H50A H 0.4449 0.4974 0.2582 0.061 Uiso 1 1 calc R . .
C51 C 0.5205(3) 0.4719(5) 0.2524(2) 0.0374(15) Uani 1 1 d . . .
C52 C 0.1044(2) 0.2612(4) 0.06055(18) 0.0294(13) Uani 1 1 d . . .
C53 C 0.0914(3) 0.2035(5) 0.0267(2) 0.0451(18) Uani 1 1 d . . .
H53A H 0.0912 0.1416 0.0308 0.054 Uiso 1 1 calc R . .
C54 C 0.0786(3) 0.2400(5) -0.0134(2) 0.052(2) Uani 1 1 d . . .
H54A H 0.0709 0.2017 -0.0367 0.062 Uiso 1 1 calc R . .
C55 C 0.0766(3) 0.3320(5) -0.0202(2) 0.0445(18) Uani 1 1 d . . .
H55A H 0.0668 0.3541 -0.0477 0.053 Uiso 1 1 calc R . .
C56 C 0.0890(3) 0.3913(5) 0.0132(2) 0.0459(18) Uani 1 1 d . . .
H56A H 0.0882 0.4531 0.0090 0.055 Uiso 1 1 calc R . .
C57 C 0.1029(2) 0.3538(4) 0.05350(19) 0.0325(14) Uani 1 1 d . . .
C58 C 0.1277(2) 0.3262(4) 0.12120(19) 0.0284(13) Uani 1 1 d . . .
C59 C 0.1458(2) 0.3374(4) 0.16617(18) 0.0267(13) Uani 1 1 d . . .
C60 C 0.1591(2) 0.4112(4) 0.19148(19) 0.0314(14) Uani 1 1 d . . .
H60A H 0.1583 0.4715 0.1836 0.038 Uiso 1 1 calc R . .
C61 C 0.1739(2) 0.3741(4) 0.23168(19) 0.0283(13) Uani 1 1 d . . .
C62 C 0.1926(2) 0.4081(4) 0.2732(2) 0.0316(14) Uani 1 1 d . . .
C63 C 0.2232(2) 0.4060(4) 0.3406(2) 0.0336(14) Uani 1 1 d . . .
C64 C 0.2416(3) 0.3829(5) 0.3825(2) 0.0392(16) Uani 1 1 d . . .
H64A H 0.2476 0.3233 0.3904 0.047 Uiso 1 1 calc R . .
C65 C 0.2508(3) 0.4514(6) 0.4119(2) 0.056(2) Uani 1 1 d . . .
H65A H 0.2624 0.4381 0.4404 0.068 Uiso 1 1 calc R . .
C66 C 0.2427(4) 0.5416(6) 0.3991(3) 0.078(3) Uani 1 1 d . . .
H66A H 0.2512 0.5867 0.4192 0.093 Uiso 1 1 calc R . .
C67 C 0.2227(4) 0.5661(5) 0.3582(2) 0.061(2) Uani 1 1 d . . .
H67A H 0.2159 0.6257 0.3506 0.074 Uiso 1 1 calc R . .
C68 C 0.2134(3) 0.4961(5) 0.3291(2) 0.0442(17) Uani 1 1 d . . .
C69 C 0.0010(2) 0.1459(4) 0.1424(2) 0.0301(13) Uani 1 1 d . . .
C70 C -0.0153(3) 0.1970(4) 0.1054(2) 0.0366(15) Uani 1 1 d . . .
H70A H 0.0087 0.2228 0.0888 0.044 Uiso 1 1 calc R . .
C71 C -0.0687(3) 0.2075(4) 0.0948(2) 0.0362(15) Uani 1 1 d . . .
H71A H -0.0805 0.2408 0.0705 0.043 Uiso 1 1 calc R . .
C72 C -0.1048(3) 0.1692(5) 0.1195(2) 0.0411(16) Uani 1 1 d . . .
H72A H -0.1401 0.1778 0.1113 0.049 Uiso 1 1 calc R . .
C73 C -0.0897(3) 0.1184(5) 0.1561(2) 0.0420(16) Uani 1 1 d . . .
H73A H -0.1141 0.0930 0.1724 0.050 Uiso 1 1 calc R . .
C74 C -0.0368(2) 0.1076(4) 0.1668(2) 0.0328(14) Uani 1 1 d . . .
C75 C 0.0423(2) 0.0721(4) 0.1944(2) 0.0305(13) Uani 1 1 d . . .
C76 C 0.0864(2) 0.0345(4) 0.2210(2) 0.0313(14) Uani 1 1 d . . .
C77 C 0.0909(3) -0.0186(4) 0.2581(2) 0.0356(15) Uani 1 1 d . . .
H77A H 0.0645 -0.0412 0.2731 0.043 Uiso 1 1 calc R . .
C78 C 0.1434(2) -0.0291(4) 0.26683(19) 0.0304(14) Uani 1 1 d . . .
C79 C 0.1778(3) -0.0740(4) 0.3001(2) 0.0329(14) Uani 1 1 d . . .
C80 C 0.2508(3) -0.1190(4) 0.33346(19) 0.0338(15) Uani 1 1 d . . .
C81 C 0.3027(3) -0.1389(4) 0.3472(2) 0.0380(16) Uani 1 1 d . . .
H81A H 0.3297 -0.1185 0.3321 0.046 Uiso 1 1 calc R . .
C82 C 0.3126(3) -0.1905(4) 0.3844(2) 0.0441(17) Uani 1 1 d . . .
H82A H 0.3467 -0.2060 0.3941 0.053 Uiso 1 1 calc R . .
C83 C 0.2721(3) -0.2190(5) 0.4070(2) 0.051(2) Uani 1 1 d . . .
H83A H 0.2801 -0.2510 0.4324 0.062 Uiso 1 1 calc R . .
C84 C 0.2206(3) -0.2020(5) 0.3936(2) 0.0474(18) Uani 1 1 d . . .
H84A H 0.1937 -0.2226 0.4087 0.057 Uiso 1 1 calc R . .
C85 C 0.2111(3) -0.1524(4) 0.3562(2) 0.0380(16) Uani 1 1 d . . .
C86 C 0.0831(2) 0.1847(4) 0.30568(19) 0.0323(14) Uani 1 1 d . . .
C87 C 0.0513(3) 0.2271(5) 0.2730(2) 0.0402(16) Uani 1 1 d . . .
H87A H 0.0656 0.2572 0.2509 0.048 Uiso 1 1 calc R . .
C88 C -0.0020(3) 0.2232(5) 0.2744(2) 0.0479(19) Uani 1 1 d . . .
H88A H -0.0240 0.2506 0.2528 0.058 Uiso 1 1 calc R . .
C89 C -0.0235(3) 0.1779(6) 0.3083(3) 0.060(2) Uani 1 1 d . . .
H89A H -0.0595 0.1763 0.3085 0.073 Uiso 1 1 calc R . .
C90 C 0.0076(3) 0.1361(6) 0.3411(3) 0.058(2) Uani 1 1 d . . .
H90A H -0.0067 0.1062 0.3632 0.069 Uiso 1 1 calc R . .
C91 C 0.0617(3) 0.1406(5) 0.3394(2) 0.0422(17) Uani 1 1 d . . .
C92 C 0.1467(2) 0.1301(4) 0.34851(18) 0.0272(13) Uani 1 1 d . . .
C93 C 0.1997(2) 0.1106(4) 0.36446(17) 0.0248(12) Uani 1 1 d . . .
C94 C 0.2237(2) 0.0586(4) 0.39787(18) 0.0269(13) Uani 1 1 d . . .
H94A H 0.2083 0.0256 0.4185 0.032 Uiso 1 1 calc R . .
C95 C 0.2764(2) 0.0680(4) 0.39289(17) 0.0262(13) Uani 1 1 d . . .
C96 C 0.3233(2) 0.0285(4) 0.41381(18) 0.0277(13) Uani 1 1 d . . .
C97 C 0.4040(2) -0.0115(4) 0.4252(2) 0.0314(14) Uani 1 1 d . . .
C98 C 0.4565(3) -0.0247(4) 0.4248(2) 0.0423(17) Uani 1 1 d . . .
H98A H 0.4744 -0.0001 0.4033 0.051 Uiso 1 1 calc R . .
C99 C 0.4819(3) -0.0755(5) 0.4572(3) 0.056(2) Uani 1 1 d . . .
H99A H 0.5175 -0.0850 0.4575 0.067 Uiso 1 1 calc R . .
C100 C 0.4553(3) -0.1133(5) 0.4897(3) 0.061(2) Uani 1 1 d . . .
H10B H 0.4737 -0.1480 0.5109 0.074 Uiso 1 1 calc R . .
C101 C 0.4026(3) -0.1003(5) 0.4912(3) 0.0485(19) Uani 1 1 d . . .
H10C H 0.3850 -0.1251 0.5129 0.058 Uiso 1 1 calc R . .
C102 C 0.3773(2) -0.0483(4) 0.4586(2) 0.0344(14) Uani 1 1 d . . .
Cl1 Cl 0.22799(12) -0.00579(17) 0.53199(8) 0.0577(7) Uani 0.75 1 d PD . .
O3 O 0.2395(4) -0.0489(5) 0.5736(2) 0.071(2) Uani 0.75 1 d PDU . .
O4 O 0.2406(3) -0.0611(5) 0.49940(18) 0.0528(18) Uani 0.75 1 d PD . .
O5 O 0.1716(4) 0.0168(8) 0.5260(3) 0.118(4) Uani 0.75 1 d PD . .
O6 O 0.2573(4) 0.0745(5) 0.5304(3) 0.107(4) Uani 0.75 1 d PD . .
O3W O 0.2707(8) -0.0390(13) 0.5936(7) 0.042(5) Uiso 0.25 1 d P . .
Cl2 Cl 0.04298(17) 0.8681(4) 0.38644(16) 0.0766(14) Uani 0.50 1 d PD . .
O7 O 0.0081(6) 0.9381(10) 0.3941(6) 0.146(7) Uani 0.50 1 d PDU . .
O8 O 0.0931(4) 0.8882(14) 0.4113(4) 0.160(10) Uani 0.50 1 d PD . .
O9 O 0.0229(6) 0.7796(9) 0.3949(5) 0.116(5) Uani 0.50 1 d PDU . .
O10 O 0.0539(5) 0.8651(9) 0.3435(3) 0.080(4) Uani 0.50 1 d PDU . .
O4W O 0.0181(9) 0.8374(16) 0.4194(7) 0.145(8) Uiso 0.50 1 d P . .
Cl3 Cl 0.05867(12) 0.62559(18) 0.12195(9) 0.0615(7) Uani 0.75 1 d PD . .
O11 O 0.0484(4) 0.5526(5) 0.0926(3) 0.109(4) Uani 0.75 1 d PD . .
O12 O 0.0106(3) 0.6331(6) 0.1435(3) 0.075(2) Uani 0.75 1 d PD . .
O13 O 0.1005(4) 0.6101(8) 0.1532(3) 0.124(4) Uani 0.75 1 d PDU . .
O14 O 0.0639(3) 0.7081(4) 0.1000(3) 0.070(2) Uani 0.75 1 d PD . .
O1A O 0.2950(7) 0.0138(9) 0.6988(6) 0.140(8) Uani 0.50 1 d PD . .
N1A N 0.3402(4) 0.1066(9) 0.6537(4) 0.054(3) Uani 0.50 1 d PD . .
C1A C 0.3788(8) 0.1156(14) 0.6873(6) 0.096(7) Uani 0.50 1 d PDU . .
H1AA H 0.3702 0.0798 0.7112 0.145 Uiso 0.50 1 calc PR . .
H1AB H 0.3816 0.1775 0.6958 0.145 Uiso 0.50 1 calc PR . .
H1AC H 0.4114 0.0958 0.6783 0.145 Uiso 0.50 1 calc PR . .
C2A C 0.3454(11) 0.1488(17) 0.6157(7) 0.124(9) Uani 0.50 1 d PDU . .
H2AA H 0.3258 0.1934 0.5988 0.186 Uiso 0.50 1 calc PR . .
H2AB H 0.3813 0.1516 0.6100 0.186 Uiso 0.50 1 calc PR . .
H2AC H 0.3430 0.1600 0.6456 0.186 Uiso 0.50 1 calc PR . .
C3A C 0.3025(7) 0.0524(12) 0.6649(6) 0.087(6) Uani 0.50 1 d PDU . .
H3AA H 0.2765 0.0415 0.6426 0.105 Uiso 0.50 1 calc PR . .
O1W O 0.3311(15) 0.088(3) 0.6079(12) 0.121(12) Uiso 0.25 1 d P . .
O2W O 0.3420(13) 0.026(2) 0.7270(10) 0.094(9) Uiso 0.25 1 d P . .
O1B O 0.4502(4) 0.5489(8) 0.1542(3) 0.072(4) Uani 0.50 1 d PD . .
N1B N 0.4331(5) 0.4176(9) 0.1150(4) 0.065(4) Uani 0.50 1 d PD . .
C1B C 0.4848(6) 0.3872(12) 0.1202(6) 0.078(6) Uani 0.50 1 d PD . .
H1BA H 0.5058 0.4289 0.1378 0.116 Uiso 0.50 1 calc PR . .
H1BB H 0.4978 0.3824 0.0926 0.116 Uiso 0.50 1 calc PR . .
H1BC H 0.4861 0.3293 0.1339 0.116 Uiso 0.50 1 calc PR . .
C2B C 0.3961(8) 0.3641(13) 0.0901(7) 0.098(8) Uani 0.50 1 d PD . .
H2BA H 0.3624 0.3920 0.0891 0.147 Uiso 0.50 1 calc PR . .
H2BB H 0.3947 0.3057 0.1030 0.147 Uiso 0.50 1 calc PR . .
H2BC H 0.4061 0.3583 0.0615 0.147 Uiso 0.50 1 calc PR . .
C3B C 0.4220(7) 0.4938(10) 0.1340(5) 0.077(5) Uani 0.50 1 d PDU . .
H3BA H 0.3867 0.5080 0.1316 0.093 Uiso 0.50 1 calc PR . .
O5W O 0.1382(6) 0.5830(9) 0.1146(5) 0.088(4) Uiso 0.50 1 d P . .
O6W O 0.0344(5) 0.7061(8) 0.1508(4) 0.061(3) Uiso 0.50 1 d P . .
O7W O 0.4224(5) 0.7017(9) 0.2047(5) 0.082(4) Uiso 0.50 1 d P . .
O7W' O 0.4341(6) 0.6918(10) 0.1731(5) 0.090(4) Uiso 0.50 1 d P . .
O8W O 0.0089(10) 0.8179(17) 0.1641(8) 0.169(9) Uiso 0.50 1 d P . .
O9W O 0.5413(3) 0.6886(6) 0.0464(3) 0.076(2) Uiso 0.75 1 d P . .
O9W' O 0.5128(8) 0.6327(13) 0.0158(6) 0.045(5) Uiso 0.25 1 d P . .
O10W O 0.5116(4) 0.7851(6) 0.2489(3) 0.116(3) Uiso 1 1 d . . .
O11W O 0.2500 0.7339(8) 0.2500 0.103(3) Uiso 1 2 d S . .
O12W O 0.1519(3) 0.6508(5) 0.2384(3) 0.099(2) Uiso 1 1 d . . .
O13W O 0.5473(3) 0.9626(5) 0.2335(2) 0.090(2) Uiso 1 1 d . . .
O14W O 0.1034(7) 0.0551(13) 0.4522(6) 0.040(4) Uiso 0.25 1 d P . .
O15W O 0.0952(3) 0.0222(5) 0.4781(3) 0.0308(19) Uiso 0.50 1 d P . .
O16W O 0.1105(8) -0.0087(14) 0.4436(7) 0.051(5) Uiso 0.25 1 d P . .
O18W O 0.2500 0.101(2) 0.7500 0.145(10) Uiso 0.50 2 d SP . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Zn1 N13 99.77(19) . . ?
N3 Zn1 N7 164.8(2) . . ?
N13 Zn1 N7 93.2(2) . . ?
N3 Zn1 N1 76.99(18) . . ?
N13 Zn1 N1 98.46(19) . . ?
N7 Zn1 N1 93.27(19) . . ?
N3 Zn1 N15 98.16(18) . . ?
N13 Zn1 N15 76.62(19) . . ?
N7 Zn1 N15 92.61(18) . . ?
N1 Zn1 N15 172.54(19) . . ?
N3 Zn1 N9 92.09(19) . . ?
N13 Zn1 N9 165.03(19) . . ?
N7 Zn1 N9 76.6(2) . . ?
N1 Zn1 N9 93.04(18) . . ?
N15 Zn1 N9 92.78(18) . . ?
N5 Zn2 N5 113.7(3) . 2_655 ?
N5 Zn2 O1 123.17(15) . . ?
N5 Zn2 O1 123.17(15) 2_655 . ?
N5 Zn2 N4 78.8(2) . . ?
N5 Zn2 N4 103.4(2) 2_655 . ?
O1 Zn2 N4 88.01(13) . . ?
N5 Zn2 N4 103.4(2) . 2_655 ?
N5 Zn2 N4 78.8(2) 2_655 2_655 ?
O1 Zn2 N4 88.01(13) . 2_655 ?
N4 Zn2 N4 176.0(3) . 2_655 ?
O1 Zn3 N17 131.5(2) . . ?
O1 Zn3 N11 125.8(2) . 2_655 ?
N17 Zn3 N11 102.7(2) . 2_655 ?
O1 Zn3 N16 88.87(16) . . ?
N17 Zn3 N16 78.73(19) . . ?
N11 Zn3 N16 103.1(2) 2_655 . ?
O1 Zn3 N10 89.19(16) . 2_655 ?
N17 Zn3 N10 101.84(19) . 2_655 ?
N11 Zn3 N10 78.8(2) 2_655 2_655 ?
N16 Zn3 N10 177.8(2) . 2_655 ?
N35 Zn4 N27 101.17(18) 2 . ?
N35 Zn4 N19 91.92(18) 2 . ?
N27 Zn4 N19 164.54(18) . . ?
N35 Zn4 N25 94.95(18) 2 . ?
N27 Zn4 N25 76.24(18) . . ?
N19 Zn4 N25 94.61(18) . . ?
N35 Zn4 N21 161.62(17) 2 . ?
N27 Zn4 N21 92.82(18) . . ?
N19 Zn4 N21 76.30(18) . . ?
N25 Zn4 N21 99.96(18) . . ?
N35 Zn4 N34 76.31(17) 2 2 ?
N27 Zn4 N34 97.74(17) . 2 ?
N19 Zn4 N34 93.30(17) . 2 ?
N25 Zn4 N34 168.40(18) . 2 ?
N21 Zn4 N34 90.14(17) . 2 ?
O2 Zn5 N29 125.92(14) . 2 ?
O2 Zn5 N29 125.92(14) . . ?
N29 Zn5 N29 108.2(3) 2 . ?
O2 Zn5 N28 88.71(14) . . ?
N29 Zn5 N28 101.6(2) 2 . ?
N29 Zn5 N28 79.93(19) . . ?
O2 Zn5 N28 88.71(14) . 2 ?
N29 Zn5 N28 79.93(19) 2 2 ?
N29 Zn5 N28 101.6(2) . 2 ?
N28 Zn5 N28 177.4(3) . 2 ?
O2 Zn6 N31 129.4(2) . . ?
O2 Zn6 N23 125.98(19) . . ?
N31 Zn6 N23 104.59(19) . . ?
O2 Zn6 N33 89.46(15) . . ?
N31 Zn6 N33 79.19(19) . . ?
N23 Zn6 N33 103.77(19) . . ?
O2 Zn6 N22 88.09(15) . . ?
N31 Zn6 N22 100.63(19) . . ?
N23 Zn6 N22 79.54(19) . . ?
N33 Zn6 N22 176.65(19) . . ?
Zn2 O1 Zn3 120.79(15) . . ?
Zn2 O1 Zn3 120.79(15) . 2_655 ?
Zn3 O1 Zn3 118.4(3) . 2_655 ?
Zn6 O2 Zn6 120.0(3) . 2 ?
Zn6 O2 Zn5 119.98(15) . . ?
Zn6 O2 Zn5 119.98(15) 2 . ?
C7 N1 C1 105.1(5) . . ?
C7 N1 Zn1 112.0(4) . . ?
C1 N1 Zn1 141.8(4) . . ?
C7 N2 C6 107.3(5) . . ?
C8 N3 N4 107.9(5) . . ?
C8 N3 Zn1 115.4(4) . . ?
N4 N3 Zn1 136.6(4) . . ?
N3 N4 C10 107.7(5) . . ?
N3 N4 Zn2 138.2(4) . . ?
C10 N4 Zn2 112.6(4) . . ?
C11 N5 C12 106.1(6) . . ?
C11 N5 Zn2 114.4(4) . . ?
C12 N5 Zn2 139.5(5) . . ?
C11 N6 C17 107.0(6) . . ?
C24 N7 C18 106.9(6) . . ?
C24 N7 Zn1 112.8(4) . . ?
C18 N7 Zn1 140.3(6) . . ?
C24 N8 C23 107.5(7) . . ?
N10 N9 C25 108.5(5) . . ?
N10 N9 Zn1 137.9(4) . . ?
C25 N9 Zn1 113.5(4) . . ?
N9 N10 C27 107.1(5) . . ?
N9 N10 Zn3 138.7(4) . 2_655 ?
C27 N10 Zn3 113.3(4) . 2_655 ?
C28 N11 C29 105.8(6) . . ?
C28 N11 Zn3 114.4(5) . 2_655 ?
C29 N11 Zn3 139.8(6) . 2_655 ?
C28 N12 C34 107.2(8) . . ?
C41 N13 C35 105.3(5) . . ?
C41 N13 Zn1 112.1(4) . . ?
C35 N13 Zn1 141.4(4) . . ?
C41 N14 C40 106.8(5) . . ?
C42 N15 N16 107.5(5) . . ?
C42 N15 Zn1 113.3(4) . . ?
N16 N15 Zn1 139.0(4) . . ?
N15 N16 C44 107.6(5) . . ?
N15 N16 Zn3 138.9(4) . . ?
C44 N16 Zn3 113.2(4) . . ?
C45 N17 C46 106.4(5) . . ?
C45 N17 Zn3 114.2(4) . . ?
C46 N17 Zn3 139.0(4) . . ?
C45 N18 C51 108.3(5) . . ?
C58 N19 C52 105.0(5) . . ?
C58 N19 Zn4 112.8(4) . . ?
C52 N19 Zn4 142.1(4) . . ?
C58 N20 C57 106.8(5) . . ?
N22 N21 C59 107.7(5) . . ?
N22 N21 Zn4 138.2(4) . . ?
C59 N21 Zn4 114.1(4) . . ?
N21 N22 C61 107.9(5) . . ?
N21 N22 Zn6 138.4(4) . . ?
C61 N22 Zn6 112.3(4) . . ?
C62 N23 C63 106.1(5) . . ?
C62 N23 Zn6 112.4(4) . . ?
C63 N23 Zn6 141.2(4) . . ?
C62 N24 C68 107.2(6) . . ?
C75 N25 C69 105.0(5) . . ?
C75 N25 Zn4 113.0(4) . . ?
C69 N25 Zn4 141.8(4) . . ?
C75 N26 C74 107.8(5) . . ?
N28 N27 C76 107.7(5) . . ?
N28 N27 Zn4 137.3(4) . . ?
C76 N27 Zn4 115.0(4) . . ?
N27 N28 C78 107.9(5) . . ?
N27 N28 Zn5 138.0(4) . . ?
C78 N28 Zn5 113.9(4) . . ?
C79 N29 C80 106.3(5) . . ?
C79 N29 Zn5 112.5(4) . . ?
C80 N29 Zn5 141.1(4) . . ?
C79 N30 C85 107.5(5) . . ?
C92 N31 C86 106.5(5) . . ?
C92 N31 Zn6 113.6(4) . . ?
C86 N31 Zn6 139.8(4) . . ?
C92 N32 C91 107.1(5) . . ?
N34 N33 C93 108.4(5) . . ?
N34 N33 Zn6 138.3(4) . . ?
C93 N33 Zn6 112.9(4) . . ?
N33 N34 C95 107.4(5) . . ?
N33 N34 Zn4 140.1(4) . 2 ?
C95 N34 Zn4 112.5(4) . 2 ?
C96 N35 C97 105.8(5) . . ?
C96 N35 Zn4 113.1(4) . 2 ?
C97 N35 Zn4 139.4(4) . 2 ?
C96 N36 C102 107.0(5) . . ?
C2 C1 C6 119.7(6) . . ?
C2 C1 N1 130.9(6) . . ?
C6 C1 N1 109.4(5) . . ?
C3 C2 C1 117.6(7) . . ?
C4 C3 C2 122.3(7) . . ?
C3 C4 C5 121.0(6) . . ?
C4 C5 C6 116.9(7) . . ?
C5 C6 N2 132.0(6) . . ?
C5 C6 C1 122.4(6) . . ?
N2 C6 C1 105.5(5) . . ?
N1 C7 N2 112.7(5) . . ?
N1 C7 C8 120.0(5) . . ?
N2 C7 C8 127.2(6) . . ?
N3 C8 C9 111.0(5) . . ?
N3 C8 C7 115.4(5) . . ?
C9 C8 C7 133.5(6) . . ?
C10 C9 C8 102.3(5) . . ?
N4 C10 C9 111.1(5) . . ?
N4 C10 C11 113.4(6) . . ?
C9 C10 C11 135.3(6) . . ?
N5 C11 N6 112.4(6) . . ?
N5 C11 C10 120.2(6) . . ?
N6 C11 C10 127.4(6) . . ?
N5 C12 C13 130.2(7) . . ?
N5 C12 C17 108.8(6) . . ?
C13 C12 C17 121.0(7) . . ?
C14 C13 C12 116.5(9) . . ?
C13 C14 C15 121.5(9) . . ?
C16 C15 C14 122.6(8) . . ?
C15 C16 C17 115.7(9) . . ?
N6 C17 C12 105.7(6) . . ?
N6 C17 C16 131.6(8) . . ?
C12 C17 C16 122.7(8) . . ?
N7 C18 C19 132.3(7) . . ?
N7 C18 C23 108.3(8) . . ?
C19 C18 C23 119.3(7) . . ?
C20 C19 C18 117.4(10) . . ?
C21 C20 C19 124.1(11) . . ?
C20 C21 C22 122.1(9) . . ?
C21 C22 C23 116.6(9) . . ?
N8 C23 C18 105.8(6) . . ?
N8 C23 C22 133.5(9) . . ?
C18 C23 C22 120.4(9) . . ?
N7 C24 N8 111.4(7) . . ?
N7 C24 C25 121.0(6) . . ?
N8 C24 C25 127.3(7) . . ?
N9 C25 C26 109.8(6) . . ?
N9 C25 C24 115.6(6) . . ?
C26 C25 C24 134.2(6) . . ?
C27 C26 C25 103.4(6) . . ?
N10 C27 C26 111.2(6) . . ?
N10 C27 C28 113.1(6) . . ?
C26 C27 C28 135.7(7) . . ?
N11 C28 N12 112.4(7) . . ?
N11 C28 C27 120.0(6) . . ?
N12 C28 C27 127.6(8) . . ?
C30 C29 N11 130.2(8) . . ?
C30 C29 C34 122.3(7) . . ?
N11 C29 C34 107.5(8) . . ?
C29 C30 C31 116.9(9) . . ?
C30 C31 C32 120.0(10) . . ?
C33 C32 C31 122.9(9) . . ?
C32 C33 C34 117.3(11) . . ?
N12 C34 C29 107.2(7) . . ?
N12 C34 C33 132.3(10) . . ?
C29 C34 C33 120.5(10) . . ?
N13 C35 C36 130.8(6) . . ?
N13 C35 C40 109.7(5) . . ?
C36 C35 C40 119.5(6) . . ?
C37 C36 C35 117.7(7) . . ?
C36 C37 C38 121.8(7) . . ?
C39 C38 C37 121.7(7) . . ?
C38 C39 C40 116.4(7) . . ?
C39 C40 N14 131.9(7) . . ?
C39 C40 C35 122.9(6) . . ?
N14 C40 C35 105.2(5) . . ?
N13 C41 N14 113.1(5) . . ?
N13 C41 C42 120.7(6) . . ?
N14 C41 C42 126.1(6) . . ?
N15 C42 C43 111.1(5) . . ?
N15 C42 C41 114.9(5) . . ?
C43 C42 C41 133.8(6) . . ?
C44 C43 C42 102.8(5) . . ?
N16 C44 C43 111.0(5) . . ?
N16 C44 C45 113.9(5) . . ?
C43 C44 C45 135.1(6) . . ?
N17 C45 N18 111.6(5) . . ?
N17 C45 C44 119.9(6) . . ?
N18 C45 C44 128.5(6) . . ?
N17 C46 C47 130.8(6) . . ?
N17 C46 C51 108.9(5) . . ?
C47 C46 C51 120.3(6) . . ?
C48 C47 C46 116.3(7) . . ?
C49 C48 C47 122.3(7) . . ?
C50 C49 C48 121.5(6) . . ?
C51 C50 C49 116.7(7) . . ?
C50 C51 N18 132.4(7) . . ?
C50 C51 C46 122.9(6) . . ?
N18 C51 C46 104.8(5) . . ?
C53 C52 C57 119.6(6) . . ?
C53 C52 N19 131.9(6) . . ?
C57 C52 N19 108.5(5) . . ?
C54 C53 C52 118.1(7) . . ?
C53 C54 C55 122.3(7) . . ?
C56 C55 C54 120.8(6) . . ?
C55 C56 C57 116.6(7) . . ?
N20 C57 C56 131.0(6) . . ?
N20 C57 C52 106.3(5) . . ?
C56 C57 C52 122.6(6) . . ?
N19 C58 N20 113.3(5) . . ?
N19 C58 C59 121.1(5) . . ?
N20 C58 C59 125.6(6) . . ?
N21 C59 C60 111.0(5) . . ?
N21 C59 C58 115.6(5) . . ?
C60 C59 C58 133.4(5) . . ?
C59 C60 C61 103.4(5) . . ?
N22 C61 C60 110.0(5) . . ?
N22 C61 C62 114.3(5) . . ?
C60 C61 C62 135.7(6) . . ?
N23 C62 N24 112.1(6) . . ?
N23 C62 C61 120.7(5) . . ?
N24 C62 C61 127.2(6) . . ?
N23 C63 C64 130.5(6) . . ?
N23 C63 C68 108.5(6) . . ?
C64 C63 C68 120.9(6) . . ?
C65 C64 C63 117.7(7) . . ?
C64 C65 C66 120.3(7) . . ?
C67 C66 C65 123.0(7) . . ?
C66 C67 C68 115.6(7) . . ?
N24 C68 C67 131.7(7) . . ?
N24 C68 C63 106.1(6) . . ?
C67 C68 C63 122.2(7) . . ?
N25 C69 C70 131.2(6) . . ?
N25 C69 C74 109.2(5) . . ?
C70 C69 C74 119.6(6) . . ?
C71 C70 C69 117.5(6) . . ?
C70 C71 C72 121.5(6) . . ?
C71 C72 C73 122.2(6) . . ?
C74 C73 C72 116.7(6) . . ?
N26 C74 C73 132.6(6) . . ?
N26 C74 C69 104.8(5) . . ?
C73 C74 C69 122.6(6) . . ?
N25 C75 N26 113.1(5) . . ?
N25 C75 C76 119.8(5) . . ?
N26 C75 C76 127.1(5) . . ?
N27 C76 C77 110.7(5) . . ?
N27 C76 C75 115.9(5) . . ?
C77 C76 C75 133.3(5) . . ?
C78 C77 C76 103.2(5) . . ?
C77 C78 N28 110.5(5) . . ?
C77 C78 C79 135.7(6) . . ?
N28 C78 C79 113.8(5) . . ?
N29 C79 N30 112.0(6) . . ?
N29 C79 C78 119.6(5) . . ?
N30 C79 C78 128.4(6) . . ?
N29 C80 C85 109.2(6) . . ?
N29 C80 C81 130.9(6) . . ?
C85 C80 C81 119.9(6) . . ?
C80 C81 C82 117.4(7) . . ?
C83 C82 C81 120.7(7) . . ?
C84 C83 C82 122.8(7) . . ?
C83 C84 C85 116.0(7) . . ?
C84 C85 C80 123.1(7) . . ?
C84 C85 N30 131.8(7) . . ?
C80 C85 N30 105.1(5) . . ?
N31 C86 C87 131.2(6) . . ?
N31 C86 C91 107.8(5) . . ?
C87 C86 C91 121.0(6) . . ?
C88 C87 C86 118.2(6) . . ?
C87 C88 C89 120.6(7) . . ?
C90 C89 C88 121.9(7) . . ?
C89 C90 C91 117.0(7) . . ?
N32 C91 C86 106.3(6) . . ?
N32 C91 C90 132.3(6) . . ?
C86 C91 C90 121.4(6) . . ?
N31 C92 N32 112.3(5) . . ?
N31 C92 C93 119.7(5) . . ?
N32 C92 C93 127.9(5) . . ?
N33 C93 C94 110.4(5) . . ?
N33 C93 C92 114.5(5) . . ?
C94 C93 C92 135.0(5) . . ?
C95 C94 C93 103.0(5) . . ?
N34 C95 C94 110.7(5) . . ?
N34 C95 C96 115.3(5) . . ?
C94 C95 C96 133.8(5) . . ?
N35 C96 N36 113.2(5) . . ?
N35 C96 C95 121.3(5) . . ?
N36 C96 C95 125.6(5) . . ?
C98 C97 N35 131.6(6) . . ?
C98 C97 C102 120.5(6) . . ?
N35 C97 C102 107.9(5) . . ?
C97 C98 C99 118.0(7) . . ?
C98 C99 C100 121.6(7) . . ?
C101 C100 C99 121.7(7) . . ?
C100 C101 C102 116.5(7) . . ?
N36 C102 C101 132.1(6) . . ?
N36 C102 C97 106.1(5) . . ?
C101 C102 C97 121.8(6) . . ?
O4 Cl1 O6 108.2(5) . . ?
O4 Cl1 O3 110.9(4) . . ?
O6 Cl1 O3 110.1(6) . . ?
O4 Cl1 O5 110.2(5) . . ?
O6 Cl1 O5 108.9(6) . . ?
O3 Cl1 O5 108.7(5) . . ?
O3W O3 Cl1 125.8(14) . . ?
O4W Cl2 O10 151.6(12) . . ?
O4W Cl2 O7 76.1(12) . . ?
O10 Cl2 O7 112.4(9) . . ?
O4W Cl2 O9 49.1(10) . . ?
O10 Cl2 O9 104.8(9) . . ?
O7 Cl2 O9 113.2(9) . . ?
O4W Cl2 O8 97.3(11) . . ?
O10 Cl2 O8 105.2(7) . . ?
O7 Cl2 O8 107.6(10) . . ?
O9 Cl2 O8 113.5(9) . . ?
Cl2 O7 O4W 50.3(9) . . ?
O4W O9 Cl2 61.0(13) . . ?
O9 O4W Cl2 69.9(13) . . ?
O9 O4W O7 111.4(18) . . ?
Cl2 O4W O7 53.6(9) . . ?
O13 Cl3 O14 112.1(6) . . ?
O13 Cl3 O11 113.7(7) . . ?
O14 Cl3 O11 111.6(6) . . ?
O13 Cl3 O12 108.6(6) . . ?
O14 Cl3 O12 106.3(5) . . ?
O11 Cl3 O12 103.9(5) . . ?
O13 Cl3 O6W 92.7(7) . . ?
O14 Cl3 O6W 72.4(5) . . ?
O11 Cl3 O6W 147.3(6) . . ?
O12 Cl3 O6W 46.9(5) . . ?
O6W O12 Cl3 74.3(6) . . ?
Cl3 O13 O5W 90.0(8) . . ?
C3A O1A O2W 105.7(19) . . ?
C3A N1A C2A 130.3(16) . . ?
C3A N1A C1A 110.3(16) . . ?
C2A N1A C1A 119.4(18) . . ?
C3A N1A O1W 95.3(19) . . ?
C2A N1A O1W 41.6(16) . . ?
C1A N1A O1W 143(2) . . ?
O1W C2A N1A 74(3) . . ?
O1A C3A N1A 133.3(18) . . ?
C2A O1W N1A 64(2) . . ?
C3B N1B C1B 118.0(13) . . ?
C3B N1B C2B 124.4(14) . . ?
C1B N1B C2B 117.6(15) . . ?
O1B C3B N1B 131.3(15) . . ?
O12 O6W Cl3 58.8(6) . . ?
O15W O14W O16W 79.2(19) . . ?
O14W O15W O16W 51.2(13) . . ?
O14W O16W O15W 49.7(14) . . ?
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 N3 2.147(5) . ?
Zn1 N13 2.148(5) . ?
Zn1 N7 2.170(5) . ?
Zn1 N1 2.191(5) . ?
Zn1 N15 2.192(5) . ?
Zn1 N9 2.193(5) . ?
Zn2 N5 2.036(5) . ?
Zn2 N5 2.036(5) 2_655 ?
Zn2 O1 2.039(6) . ?
Zn2 N4 2.154(5) . ?
Zn2 N4 2.154(5) 2_655 ?
Zn3 O1 2.045(3) . ?
Zn3 N17 2.051(5) . ?
Zn3 N11 2.053(6) 2_655 ?
Zn3 N16 2.137(5) . ?
Zn3 N10 2.142(5) 2_655 ?
Zn4 N35 2.154(5) 2 ?
Zn4 N27 2.178(5) . ?
Zn4 N19 2.191(5) . ?
Zn4 N25 2.193(5) . ?
Zn4 N21 2.200(5) . ?
Zn4 N34 2.226(5) 2 ?
Zn5 O2 2.058(6) . ?
Zn5 N29 2.072(5) 2 ?
Zn5 N29 2.072(5) . ?
Zn5 N28 2.082(5) . ?
Zn5 N28 2.082(5) 2 ?
Zn6 O2 2.039(3) . ?
Zn6 N31 2.050(5) . ?
Zn6 N23 2.065(5) . ?
Zn6 N33 2.115(5) . ?
Zn6 N22 2.124(5) . ?
O1 Zn3 2.045(3) 2_655 ?
O2 Zn6 2.039(3) 2 ?
N1 C7 1.327(8) . ?
N1 C1 1.397(8) . ?
N2 C7 1.351(7) . ?
N2 C6 1.388(8) . ?
N3 C8 1.343(7) . ?
N3 N4 1.348(7) . ?
N4 C10 1.351(8) . ?
N5 C11 1.314(8) . ?
N5 C12 1.389(8) . ?
N6 C11 1.352(8) . ?
N6 C17 1.389(9) . ?
N7 C24 1.325(9) . ?
N7 C18 1.385(9) . ?
N8 C24 1.356(8) . ?
N8 C23 1.385(11) . ?
N9 N10 1.333(7) . ?
N9 C25 1.365(8) . ?
N10 C27 1.367(8) . ?
N10 Zn3 2.142(5) 2_655 ?
N11 C28 1.320(10) . ?
N11 C29 1.386(9) . ?
N11 Zn3 2.053(6) 2_655 ?
N12 C28 1.344(9) . ?
N12 C34 1.347(12) . ?
N13 C41 1.322(8) . ?
N13 C35 1.379(8) . ?
N14 C41 1.348(8) . ?
N14 C40 1.391(8) . ?
N15 C42 1.343(8) . ?
N15 N16 1.346(6) . ?
N16 C44 1.354(8) . ?
N17 C45 1.319(8) . ?
N17 C46 1.386(7) . ?
N18 C45 1.343(8) . ?
N18 C51 1.385(8) . ?
N19 C58 1.318(8) . ?
N19 C52 1.401(7) . ?
N20 C58 1.348(7) . ?
N20 C57 1.374(8) . ?
N21 N22 1.339(7) . ?
N21 C59 1.355(7) . ?
N22 C61 1.365(8) . ?
N23 C62 1.332(8) . ?
N23 C63 1.388(8) . ?
N24 C62 1.354(8) . ?
N24 C68 1.384(9) . ?
N25 C75 1.327(8) . ?
N25 C69 1.384(8) . ?
N26 C75 1.340(8) . ?
N26 C74 1.376(8) . ?
N27 N28 1.333(7) . ?
N27 C76 1.343(7) . ?
N28 C78 1.368(7) . ?
N29 C79 1.328(8) . ?
N29 C80 1.376(8) . ?
N30 C79 1.340(8) . ?
N30 C85 1.397(9) . ?
N31 C92 1.319(7) . ?
N31 C86 1.385(8) . ?
N32 C92 1.342(7) . ?
N32 C91 1.377(8) . ?
N33 N34 1.345(7) . ?
N33 C93 1.354(7) . ?
N34 C95 1.361(7) . ?
N34 Zn4 2.226(5) 2 ?
N35 C96 1.310(7) . ?
N35 C97 1.397(8) . ?
N35 Zn4 2.154(5) 2 ?
N36 C96 1.359(7) . ?
N36 C102 1.369(8) . ?
C1 C2 1.389(9) . ?
C1 C6 1.394(9) . ?
C2 C3 1.378(9) . ?
C3 C4 1.378(10) . ?
C4 C5 1.379(10) . ?
C5 C6 1.386(9) . ?
C7 C8 1.459(8) . ?
C8 C9 1.400(9) . ?
C9 C10 1.386(9) . ?
C10 C11 1.462(9) . ?
C12 C13 1.393(10) . ?
C12 C17 1.394(11) . ?
C13 C14 1.390(11) . ?
C14 C15 1.404(14) . ?
C15 C16 1.368(14) . ?
C16 C17 1.399(10) . ?
C18 C19 1.396(12) . ?
C18 C23 1.403(11) . ?
C19 C20 1.373(11) . ?
C20 C21 1.328(15) . ?
C21 C22 1.358(15) . ?
C22 C23 1.444(11) . ?
C24 C25 1.430(10) . ?
C25 C26 1.392(10) . ?
C26 C27 1.373(10) . ?
C27 C28 1.463(10) . ?
C29 C30 1.373(12) . ?
C29 C34 1.401(12) . ?
C30 C31 1.389(11) . ?
C31 C32 1.425(15) . ?
C32 C33 1.335(15) . ?
C33 C34 1.402(12) . ?
C35 C36 1.398(9) . ?
C35 C40 1.399(9) . ?
C36 C37 1.369(10) . ?
C37 C38 1.398(12) . ?
C38 C39 1.371(10) . ?
C39 C40 1.387(9) . ?
C41 C42 1.447(8) . ?
C42 C43 1.389(8) . ?
C43 C44 1.374(8) . ?
C44 C45 1.448(8) . ?
C46 C47 1.397(8) . ?
C46 C51 1.401(9) . ?
C47 C48 1.388(9) . ?
C48 C49 1.384(11) . ?
C49 C50 1.384(10) . ?
C50 C51 1.363(9) . ?
C52 C53 1.377(9) . ?
C52 C57 1.396(9) . ?
C53 C54 1.373(9) . ?
C54 C55 1.386(10) . ?
C55 C56 1.379(10) . ?
C56 C57 1.391(9) . ?
C58 C59 1.445(8) . ?
C59 C60 1.377(9) . ?
C60 C61 1.389(8) . ?
C61 C62 1.430(9) . ?
C63 C64 1.388(9) . ?
C63 C68 1.404(10) . ?
C64 C65 1.376(10) . ?
C65 C66 1.410(12) . ?
C66 C67 1.379(11) . ?
C67 C68 1.388(10) . ?
C69 C70 1.410(9) . ?
C69 C74 1.418(8) . ?
C70 C71 1.391(9) . ?
C71 C72 1.392(9) . ?
C72 C73 1.392(10) . ?
C73 C74 1.382(9) . ?
C75 C76 1.452(9) . ?
C76 C77 1.398(9) . ?
C77 C78 1.363(9) . ?
C78 C79 1.457(9) . ?
C80 C85 1.395(9) . ?
C80 C81 1.396(9) . ?
C81 C82 1.396(9) . ?
C82 C83 1.388(11) . ?
C83 C84 1.374(11) . ?
C84 C85 1.383(9) . ?
C86 C87 1.393(9) . ?
C86 C91 1.401(9) . ?
C87 C88 1.381(10) . ?
C88 C89 1.416(11) . ?
C89 C90 1.382(11) . ?
C90 C91 1.403(10) . ?
C92 C93 1.435(8) . ?
C93 C94 1.393(8) . ?
C94 C95 1.392(8) . ?
C95 C96 1.440(8) . ?
C97 C98 1.369(9) . ?
C97 C102 1.418(9) . ?
C98 C99 1.374(10) . ?
C99 C100 1.401(11) . ?
C100 C101 1.378(10) . ?
C101 C102 1.388(9) . ?
Cl1 O4 1.374(6) . ?
Cl1 O6 1.418(8) . ?
Cl1 O3 1.453(7) . ?
Cl1 O5 1.485(9) . ?
O3 O3W 0.98(2) . ?
Cl2 O4W 1.35(2) . ?
Cl2 O10 1.401(10) . ?
Cl2 O7 1.412(12) . ?
Cl2 O9 1.450(11) . ?
Cl2 O8 1.469(11) . ?
O7 O4W 1.70(3) . ?
O9 O4W 1.17(2) . ?
Cl3 O13 1.398(8) . ?
Cl3 O14 1.420(6) . ?
Cl3 O11 1.429(8) . ?
Cl3 O12 1.475(7) . ?
Cl3 O6W 1.660(12) . ?
O12 O6W 1.258(13) . ?
O13 O5W 1.673(18) . ?
O1A C3A 1.238(10) . ?
O1A O2W 1.44(3) . ?
N1A C3A 1.337(10) . ?
N1A C2A 1.364(17) . ?
N1A C1A 1.378(15) . ?
N1A O1W 1.45(4) . ?
C2A O1W 1.00(4) . ?
O1B C3B 1.227(9) . ?
N1B C3B 1.325(9) . ?
N1B C1B 1.402(15) . ?
N1B C2B 1.412(15) . ?
O7W O7W' 1.073(17) . ?
O9W O9W' 1.42(2) . ?
O14W O15W 0.987(18) . ?
O14W O16W 1.01(2) . ?
O15W O16W 1.27(2) . ?
