#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/12/4311226.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_4311226
loop_
_publ_author_name
'Bernhard Bauer-Siebenlist'
'Franc Meyer'
'Etelka Farkas'
'Denis Vidovic'
'Jose Antonio Cuesta-Seijo'
'Regine Herbst-Irmer'
'Hans Pritzkow'
_publ_contact_author_address
; Institut für Anorganische Chemie
  Georg August Universität Göttingen
  Tammannstraße 4
  D-37077 Göttingen
  Germany
;
_publ_contact_author_email       franc.meyer@chemie.uni-goettingen.de
_publ_contact_author_fax         49(551)393063
_publ_contact_author_name        'Prof. Dr. Franc Meyer'
_publ_contact_author_phone       49(551)393012
_publ_section_title
;
 Correlation of Structure and Function in Oligonuclear Zinc(II) Model
 Phosphatases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4189
_journal_page_last               4202
_journal_paper_doi               10.1021/ic035491d
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C30 H66 N8 O2 Zn2 2+, 2( Cl O4 -), C H4 O'
_chemical_formula_sum            'C31 H70 Cl2 N8 O11 Zn2'
_chemical_formula_weight         932.59
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   19.1705(10)
_cell_length_b                   18.2978(10)
_cell_length_c                   48.448(3)
_cell_measurement_reflns_used    103779
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      1.35
_cell_volume                     16994.5(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'WinRayGL (Soltek, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ω
_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  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            103779
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    1.317
_exptl_absorpt_correction_T_max  0.7428
_exptl_absorpt_correction_T_min  0.5506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7904
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1552
_refine_ls_number_reflns         17372
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0408P)²+37.1063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                13362
_reflns_number_total             17372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035491dsi20031229_084522_2.cif
_cod_data_source_block           2b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        16994.5(16)
_cod_database_code               4311226
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
C17B C 0.7454(5) 0.3581(4) 0.30595(17) 0.040(2) Uani 0.619(6) 1 d PD A 1
H17A H 0.7009 0.3306 0.3064 0.061(17) Uiso 0.619(6) 1 calc PR A 1
H17B H 0.7832 0.3235 0.3107 0.061(17) Uiso 0.619(6) 1 calc PR A 1
N6B N 0.7428(4) 0.4159(4) 0.32746(16) 0.0301(18) Uani 0.619(6) 1 d PD A 1
C20B C 0.8116(5) 0.4278(5) 0.34066(19) 0.037(2) Uani 0.619(6) 1 d PD A 1
H20A H 0.8341 0.3800 0.3442 0.042(7) Uiso 0.619(6) 1 calc PR A 1
H20B H 0.8049 0.4525 0.3587 0.042(7) Uiso 0.619(6) 1 calc PR A 1
C21B C 0.8579(3) 0.4730(3) 0.32299(14) 0.0368(16) Uani 0.619(6) 1 d PD A 1
H21A H 0.8657 0.4479 0.3052 0.042(7) Uiso 0.619(6) 1 calc PR A 1
H21B H 0.9037 0.4791 0.3322 0.042(7) Uiso 0.619(6) 1 calc PR A 1
N7B N 0.8262(4) 0.5467(3) 0.31784(14) 0.0262(16) Uani 0.619(6) 1 d PD A 1
C26B C 0.8589(4) 0.5786(4) 0.29274(14) 0.0318(16) Uani 0.619(6) 1 d PD A 1
H26A H 0.8342 0.6247 0.2883 0.042(7) Uiso 0.619(6) 1 calc PR A 1
H26B H 0.8508 0.5445 0.2772 0.042(7) Uiso 0.619(6) 1 calc PR A 1
C27B C 0.9363(3) 0.5950(5) 0.29396(15) 0.051(2) Uani 0.619(6) 1 d PD A 1
H27A H 0.9448 0.6338 0.3075 0.066(9) Uiso 0.619(6) 1 calc PR A 1
H27B H 0.9524 0.6110 0.2757 0.066(9) Uiso 0.619(6) 1 calc PR A 1
H27C H 0.9617 0.5508 0.2994 0.066(9) Uiso 0.619(6) 1 calc PR A 1
C28B C 0.8355(8) 0.5924(5) 0.3426(3) 0.037(3) Uani 0.619(6) 1 d PD A 1
H28A H 0.8859 0.5943 0.3471 0.045(14) Uiso 0.619(6) 1 calc PR A 1
H28B H 0.8114 0.5685 0.3583 0.045(14) Uiso 0.619(6) 1 calc PR A 1
C29B C 0.8087(4) 0.6693(4) 0.33997(14) 0.0471(19) Uani 0.619(6) 1 d PD A 1
H29A H 0.8150 0.6951 0.3575 0.066(9) Uiso 0.619(6) 1 calc PR A 1
H29B H 0.7590 0.6683 0.3352 0.066(9) Uiso 0.619(6) 1 calc PR A 1
H29C H 0.8346 0.6948 0.3254 0.066(9) Uiso 0.619(6) 1 calc PR A 1
O21B O 0.5470(15) 0.6831(10) 0.2258(4) 0.163(10) Uiso 0.334(14) 1 d PD B 1
C17A C 0.7115(8) 0.3440(7) 0.2980(2) 0.040(3) Uani 0.381(6) 1 d PD A 2
H17C H 0.6619 0.3409 0.2924 0.061(17) Uiso 0.381(6) 1 calc PR A 2
H17D H 0.7297 0.2946 0.3022 0.061(17) Uiso 0.381(6) 1 calc PR A 2
N6A N 0.7228(6) 0.3963(7) 0.3209(2) 0.031(3) Uani 0.381(6) 1 d PD A 2
C20A C 0.7929(7) 0.3888(6) 0.3333(3) 0.055(4) Uani 0.381(6) 1 d PD A 2
H20C H 0.8263 0.3720 0.3191 0.042(7) Uiso 0.381(6) 1 calc PR A 2
H20D H 0.7914 0.3517 0.3482 0.042(7) Uiso 0.381(6) 1 calc PR A 2
C21A C 0.8169(9) 0.4602(8) 0.3450(3) 0.063(6) Uani 0.381(6) 1 d PD A 2
H21C H 0.7863 0.4745 0.3605 0.042(7) Uiso 0.381(6) 1 calc PR A 2
H21D H 0.8650 0.4548 0.3522 0.042(7) Uiso 0.381(6) 1 calc PR A 2
N7A N 0.8157(6) 0.5179(6) 0.3236(2) 0.038(3) Uani 0.381(6) 1 d PD A 2
C26A C 0.8750(6) 0.5040(8) 0.3046(2) 0.062(4) Uani 0.381(6) 1 d PD A 2
H26C H 0.8677 0.4562 0.2955 0.042(7) Uiso 0.381(6) 1 calc PR A 2
H26D H 0.9184 0.5005 0.3156 0.042(7) Uiso 0.381(6) 1 calc PR A 2
C27A C 0.8849(8) 0.5606(10) 0.2829(3) 0.070(6) Uani 0.381(6) 1 d PD A 2
H27D H 0.8408 0.5686 0.2731 0.066(9) Uiso 0.381(6) 1 calc PR A 2
H27E H 0.9204 0.5441 0.2697 0.066(9) Uiso 0.381(6) 1 calc PR A 2
H27F H 0.9001 0.6064 0.2915 0.066(9) Uiso 0.381(6) 1 calc PR A 2
C28A C 0.8207(14) 0.5917(11) 0.3360(6) 0.073(10) Uani 0.381(6) 1 d PD A 2
H28C H 0.7790 0.5990 0.3477 0.045(14) Uiso 0.381(6) 1 calc PR A 2
H28D H 0.8180 0.6278 0.3208 0.045(14) Uiso 0.381(6) 1 calc PR A 2
C29A C 0.8844(8) 0.6096(11) 0.3531(3) 0.095(7) Uani 0.381(6) 1 d PD A 2
H29D H 0.8911 0.5717 0.3671 0.066(9) Uiso 0.381(6) 1 calc PR A 2
H29E H 0.8777 0.6570 0.3622 0.066(9) Uiso 0.381(6) 1 calc PR A 2
H29F H 0.9255 0.6119 0.3411 0.066(9) Uiso 0.381(6) 1 calc PR A 2
C61 C 0.5326(4) 0.7401(5) 0.24422(14) 0.113(3) Uani 1 1 d D B 2
H61A H 0.5383 0.7137 0.2617 0.169 Uiso 1 1 calc R B 2
H61B H 0.4877 0.7269 0.2359 0.169 Uiso 1 1 calc R B 2
H61C H 0.5338 0.7928 0.2477 0.169 Uiso 1 1 calc R B 2
O21A O 0.5863(3) 0.7213(3) 0.22636(9) 0.049(2) Uani 0.666(14) 1 d P B 2
O20A O 0.5548(7) 0.2265(8) -0.1535(3) 0.056(5) Uiso 0.258(10) 1 d P C 2
O18A O 0.4475(10) 0.1619(9) -0.1443(4) 0.083(6) Uiso 0.258(10) 1 d P C 2
O19A O 0.4910(7) 0.1812(8) -0.1863(3) 0.042(4) Uiso 0.258(10) 1 d P C 2
O12A O 0.7983(9) 0.4547(11) 0.1016(3) 0.059(5) Uiso 0.281(17) 1 d P D 2
O10A O 0.7468(7) 0.5648(7) 0.1045(3) 0.041(4) Uiso 0.281(17) 1 d P D 2
O11A O 0.6992(12) 0.4793(11) 0.0778(4) 0.073(6) Uiso 0.281(17) 1 d P D 2
Zn1 Zn 0.72719(2) 0.53622(2) 0.213342(8) 0.02447(10) Uani 1 1 d . A .
Zn2 Zn 0.71753(2) 0.51596(2) 0.303886(8) 0.02813(10) Uani 1 1 d . . .
Zn3 Zn 0.487852(18) 0.277973(19) 0.048449(7) 0.01802(9) Uani 1 1 d . . .
Zn4 Zn 0.480339(18) 0.24689(2) -0.040181(7) 0.01931(9) Uani 1 1 d . . .
Cl1 Cl 0.75723(5) 0.51722(5) 0.424962(17) 0.02977(19) Uani 1 1 d . . .
Cl2 Cl 0.76141(5) 0.50278(5) 0.086899(19) 0.0362(2) Uani 1 1 d . . .
Cl3 Cl 0.46704(6) 0.27726(6) 0.170003(19) 0.0407(2) Uani 1 1 d . . .
Cl4 Cl 0.48846(7) 0.21819(7) -0.16237(2) 0.0566(3) Uani 1 1 d . . .
O1 O 0.65864(14) 0.59059(14) 0.23605(5) 0.0314(6) Uani 1 1 d . . .
O2 O 0.69886(14) 0.60601(14) 0.28339(5) 0.0337(6) Uani 1 1 d . A .
O3 O 0.46720(12) 0.18364(11) 0.03100(5) 0.0229(5) Uani 1 1 d . . .
O4 O 0.41966(14) 0.19128(14) -0.01538(5) 0.0258(5) Uani 1 1 d . . .
O5 O 0.79507(14) 0.49798(15) 0.44921(5) 0.0387(6) Uani 1 1 d . . .
O6 O 0.7065(2) 0.5700(2) 0.43174(8) 0.0911(15) Uani 1 1 d . . .
O7 O 0.72345(17) 0.45430(17) 0.41367(7) 0.0551(9) Uani 1 1 d . . .
O8 O 0.8036(2) 0.5451(2) 0.40486(6) 0.0827(14) Uani 1 1 d . . .
O9 O 0.7950(2) 0.5250(2) 0.06200(7) 0.0730(11) Uani 1 1 d . D .
O11 O 0.7707(5) 0.4275(4) 0.0923(3) 0.122(4) Uani 0.719(17) 1 d P D .
O10 O 0.7929(9) 0.5419(9) 0.10676(13) 0.190(8) Uani 0.719(17) 1 d P D .
O12 O 0.6898(3) 0.5136(6) 0.0866(2) 0.105(4) Uani 0.719(17) 1 d P D .
O13 O 0.4218(2) 0.2415(2) 0.15215(8) 0.0912(14) Uani 1 1 d . . .
O14 O 0.5137(2) 0.2274(3) 0.18138(9) 0.1009(16) Uani 1 1 d . . .
O15 O 0.4342(2) 0.3129(2) 0.19181(8) 0.0854(13) Uani 1 1 d . . .
O16 O 0.5011(3) 0.3322(3) 0.15398(8) 0.1106(19) Uani 1 1 d . . .
O17 O 0.4566(2) 0.2885(2) -0.16153(9) 0.0935(14) Uani 1 1 d . C .
O18 O 0.5144(4) 0.1978(3) -0.13847(10) 0.106(4) Uani 0.742(10) 1 d P C .
O19 O 0.4457(7) 0.1751(6) -0.1747(3) 0.245(8) Uani 0.742(10) 1 d P C .
O20 O 0.5468(6) 0.2253(5) -0.1813(2) 0.182(6) Uani 0.742(10) 1 d P C .
O22 O 0.3066(2) 0.1072(3) -0.02740(7) 0.111(2) Uani 1 1 d . . .
N1 N 0.76119(15) 0.46905(16) 0.24417(5) 0.0249(6) Uani 1 1 d . . .
N2 N 0.73312(16) 0.45124(16) 0.26946(6) 0.0329(7) Uani 1 1 d . A .
N3 N 0.80835(16) 0.46888(16) 0.19018(6) 0.0299(7) Uani 1 1 d . . .
N4 N 0.79828(16) 0.62416(16) 0.20284(6) 0.0306(7) Uani 1 1 d . . .
N5 N 0.66060(16) 0.48819(16) 0.18304(6) 0.0297(7) Uani 1 1 d . . .
N8 N 0.62431(16) 0.51164(16) 0.32919(6) 0.0302(7) Uani 1 1 d . A .
N9 N 0.51227(13) 0.33721(14) 0.01396(5) 0.0194(5) Uani 1 1 d . . .
N10 N 0.52449(13) 0.31841(14) -0.01325(5) 0.0195(5) Uani 1 1 d . . .
N11 N 0.51162(14) 0.38932(14) 0.06749(5) 0.0228(6) Uani 1 1 d . . .
N12 N 0.38933(14) 0.29671(14) 0.07023(5) 0.0211(6) Uani 1 1 d . . .
N13 N 0.58144(14) 0.24949(15) 0.07220(6) 0.0241(6) Uani 1 1 d . . .
N14 N 0.54898(14) 0.30923(15) -0.07021(6) 0.0242(6) Uani 1 1 d . . .
N15 N 0.55449(15) 0.16038(15) -0.05023(6) 0.0260(6) Uani 1 1 d . . .
N16 N 0.39950(14) 0.29725(14) -0.06428(6) 0.0236(6) Uani 1 1 d . . .
C1 C 0.7574(3) 0.3853(2) 0.27621(9) 0.0553(13) Uani 1 1 d . . .
C2 C 0.8001(3) 0.3586(3) 0.25564(10) 0.0548(13) Uani 1 1 d . A .
C3 C 0.80152(19) 0.4131(2) 0.23582(7) 0.0312(8) Uani 1 1 d . A .
C4 C 0.8443(2) 0.4212(2) 0.21031(8) 0.0344(9) Uani 1 1 d . A .
C5 C 0.8556(2) 0.5229(2) 0.17732(9) 0.0381(9) Uani 1 1 d . A .
C6 C 0.8654(2) 0.5871(2) 0.19659(9) 0.0393(9) Uani 1 1 d . A .
C7 C 0.7706(2) 0.4258(2) 0.16922(8) 0.0368(9) Uani 1 1 d . A .
C8 C 0.7076(2) 0.4664(2) 0.15938(8) 0.0394(9) Uani 1 1 d . A .
C9 C 0.7784(2) 0.6709(2) 0.17873(9) 0.0400(10) Uani 1 1 d . A .
C10 C 0.7145(3) 0.7167(2) 0.18372(10) 0.0467(11) Uani 1 1 d . . .
C11 C 0.8047(2) 0.6686(2) 0.22851(9) 0.0383(9) Uani 1 1 d . A .
C12 C 0.8564(3) 0.7306(3) 0.22784(13) 0.0625(15) Uani 1 1 d . . .
C13 C 0.6101(2) 0.5433(2) 0.17265(8) 0.0341(9) Uani 1 1 d . A .
C14 C 0.5624(3) 0.5186(3) 0.14924(10) 0.0458(11) Uani 1 1 d . . .
C15 C 0.6268(2) 0.4211(2) 0.19395(10) 0.0435(10) Uani 1 1 d . A .
C16 C 0.5745(3) 0.4342(4) 0.21642(13) 0.0562(13) Uani 1 1 d . . .
C18 C 0.6793(3) 0.3980(3) 0.34585(11) 0.0642(17) Uani 1 1 d . . .
C19 C 0.6130(3) 0.4338(2) 0.33572(10) 0.0504(12) Uani 1 1 d . A .
C22 C 0.6377(2) 0.5555(2) 0.35477(8) 0.0360(9) Uani 1 1 d . . .
C23 C 0.5809(3) 0.5553(3) 0.37663(11) 0.0525(12) Uani 1 1 d . A .
C24 C 0.5624(2) 0.5432(3) 0.31485(10) 0.0452(11) Uani 1 1 d . . .
C25 C 0.5475(3) 0.5097(4) 0.28726(11) 0.0538(13) Uani 1 1 d . A .
C30 C 0.6883(4) 0.6766(3) 0.29099(12) 0.092(2) Uani 1 1 d . . .
H30A H 0.6598 0.6781 0.3078 0.47(6) Uiso 1 1 calc R A .
H30B H 0.6642 0.7027 0.2761 0.47(6) Uiso 1 1 calc R . .
H30C H 0.7334 0.7001 0.2946 0.47(6) Uiso 1 1 calc R . .
C31 C 0.55993(16) 0.37353(17) -0.02506(7) 0.0222(7) Uani 1 1 d . . .
C32 C 0.57238(18) 0.42821(19) -0.00605(7) 0.0256(7) Uani 1 1 d . . .
C33 C 0.54190(16) 0.40287(17) 0.01807(7) 0.0212(7) Uani 1 1 d . . .
C34 C 0.5409(2) 0.4378(2) 0.04596(8) 0.0293(8) Uani 1 1 d . . .
C35 C 0.44521(19) 0.41725(19) 0.07862(8) 0.0283(8) Uani 1 1 d . . .
C36 C 0.4023(2) 0.3556(2) 0.09069(8) 0.0271(8) Uani 1 1 d . . .
C37 C 0.56343(19) 0.3752(2) 0.08954(7) 0.0258(7) Uani 1 1 d . . .
C38 C 0.61567(19) 0.3196(2) 0.07983(8) 0.0295(8) Uani 1 1 d . . .
C39 C 0.36648(18) 0.2293(2) 0.08500(8) 0.0264(7) Uani 1 1 d . . .
C40 C 0.3006(2) 0.2368(3) 0.10219(9) 0.0346(9) Uani 1 1 d . . .
C41 C 0.33464(19) 0.3223(2) 0.05027(8) 0.0276(8) Uani 1 1 d . . .
C42 C 0.3044(2) 0.2638(2) 0.03201(8) 0.0326(9) Uani 1 1 d . . .
C43 C 0.6307(2) 0.2010(2) 0.05686(8) 0.0317(8) Uani 1 1 d . . .
C44 C 0.6604(2) 0.2331(3) 0.03076(9) 0.0388(10) Uani 1 1 d . . .
C45 C 0.5554(2) 0.2101(2) 0.09720(8) 0.0306(8) Uani 1 1 d . . .
C46 C 0.6087(3) 0.1905(4) 0.11908(11) 0.0578(15) Uani 1 1 d . . .
C47 C 0.5838(2) 0.3681(2) -0.05448(8) 0.0299(8) Uani 1 1 d . . .
C48 C 0.60014(19) 0.2561(2) -0.08135(8) 0.0303(8) Uani 1 1 d . . .
C49 C 0.61767(19) 0.2004(2) -0.05924(8) 0.0307(8) Uani 1 1 d . . .
C50 C 0.50167(19) 0.3384(2) -0.09156(7) 0.0288(8) Uani 1 1 d . . .
C51 C 0.43214(19) 0.3599(2) -0.07878(8) 0.0283(8) Uani 1 1 d . . .
C52 C 0.5346(2) 0.1060(2) -0.07162(9) 0.0369(9) Uani 1 1 d . . .
C53 C 0.4681(2) 0.0651(2) -0.06580(10) 0.0396(10) Uani 1 1 d . . .
C54 C 0.5680(2) 0.1241(2) -0.02289(8) 0.0298(8) Uani 1 1 d . . .
C55 C 0.6307(2) 0.0731(2) -0.02129(11) 0.0404(10) Uani 1 1 d . . .
C56 C 0.33824(18) 0.3225(2) -0.04754(8) 0.0275(8) Uani 1 1 d . . .
C57 C 0.3539(2) 0.3787(2) -0.02593(8) 0.0334(8) Uani 1 1 d . . .
C58 C 0.3755(2) 0.2388(2) -0.08379(8) 0.0320(8) Uani 1 1 d . . .
C59 C 0.3267(3) 0.2617(3) -0.10691(10) 0.0487(12) Uani 1 1 d . . .
C60 C 0.4636(3) 0.1115(2) 0.04026(9) 0.0363(9) Uani 1 1 d . . .
C62 C 0.2613(2) 0.0855(3) -0.00691(10) 0.0520(12) Uani 1 1 d . . .
H62A H 0.2708 0.1133 0.0100 0.139(17) Uiso 1 1 calc R . .
H62B H 0.2677 0.0332 -0.0033 0.139(17) Uiso 1 1 calc R . .
H62C H 0.2132 0.0944 -0.0129 0.139(17) Uiso 1 1 calc R . .
H2 H 0.822(2) 0.317(3) 0.2549(9) 0.050(13) Uiso 1 1 d . . .
H4A H 0.854(2) 0.374(2) 0.2020(8) 0.041(12) Uiso 1 1 d . . .
H4B H 0.888(2) 0.442(2) 0.2148(7) 0.026(10) Uiso 1 1 d . . .
H5A H 0.837(2) 0.538(2) 0.1603(9) 0.044(12) Uiso 1 1 d . . .
H5B H 0.901(2) 0.501(2) 0.1731(8) 0.042(11) Uiso 1 1 d . . .
H6A H 0.897(2) 0.624(2) 0.1883(8) 0.034(10) Uiso 1 1 d . . .
H6B H 0.882(2) 0.573(2) 0.2150(9) 0.053(13) Uiso 1 1 d . . .
H7A H 0.802(2) 0.412(2) 0.1542(9) 0.053(13) Uiso 1 1 d . . .
H7B H 0.7573(19) 0.381(2) 0.1779(7) 0.028(10) Uiso 1 1 d . . .
H8A H 0.720(2) 0.515(2) 0.1497(9) 0.045(12) Uiso 1 1 d . . .
H8B H 0.684(2) 0.432(2) 0.1455(9) 0.050(12) Uiso 1 1 d . . .
H9A H 0.770(2) 0.642(2) 0.1642(8) 0.034(11) Uiso 1 1 d . . .
H9B H 0.817(2) 0.705(2) 0.1739(8) 0.037(11) Uiso 1 1 d . . .
H10A H 0.676(2) 0.686(3) 0.1894(9) 0.057(14) Uiso 1 1 d . . .
H10B H 0.701(2) 0.742(3) 0.1683(11) 0.063(15) Uiso 1 1 d . . .
H10C H 0.721(3) 0.758(3) 0.1963(11) 0.070(16) Uiso 1 1 d . . .
H11A H 0.817(2) 0.634(2) 0.2410(9) 0.049(13) Uiso 1 1 d . . .
H11B H 0.7577(19) 0.6883(19) 0.2324(7) 0.022(9) Uiso 1 1 d . . .
H12A H 0.856(3) 0.753(3) 0.2455(11) 0.064(15) Uiso 1 1 d . . .
H12B H 0.850(3) 0.768(3) 0.2120(13) 0.10(2) Uiso 1 1 d . . .
H12C H 0.901(3) 0.718(3) 0.2243(10) 0.055(15) Uiso 1 1 d . . .
H13A H 0.583(2) 0.558(2) 0.1891(9) 0.046(12) Uiso 1 1 d . . .
H13B H 0.638(2) 0.583(2) 0.1667(8) 0.036(11) Uiso 1 1 d . . .
H14A H 0.5937(18) 0.5087(18) 0.1343(7) 0.018(9) Uiso 1 1 d . . .
H14B H 0.542(3) 0.477(3) 0.1542(11) 0.068(17) Uiso 1 1 d . . .
H14C H 0.530(3) 0.559(3) 0.1456(11) 0.084(18) Uiso 1 1 d . . .
H15A H 0.603(2) 0.393(2) 0.1782(9) 0.056(13) Uiso 1 1 d . . .
H15B H 0.671(3) 0.390(3) 0.1987(9) 0.060(14) Uiso 1 1 d . . .
H16A H 0.565(2) 0.391(3) 0.2255(9) 0.049(13) Uiso 1 1 d . . .
H16B H 0.548(4) 0.470(4) 0.2098(14) 0.11(3) Uiso 1 1 d . . .
H16C H 0.593(3) 0.458(4) 0.2304(13) 0.09(2) Uiso 1 1 d . . .
H18A H 0.689(2) 0.414(3) 0.3618(10) 0.052(15) Uiso 1 1 d . . .
H18B H 0.669(2) 0.345(3) 0.3472(9) 0.058(14) Uiso 1 1 d . . .
H19A H 0.573(2) 0.426(2) 0.3513(9) 0.052(13) Uiso 1 1 d . . .
H19B H 0.599(2) 0.409(2) 0.3183(9) 0.048(13) Uiso 1 1 d . . .
H22A H 0.645(2) 0.604(2) 0.3487(8) 0.037(11) Uiso 1 1 d . . .
H22B H 0.681(2) 0.537(2) 0.3630(8) 0.040(11) Uiso 1 1 d . . .
H23A H 0.595(3) 0.580(3) 0.3916(10) 0.061(15) Uiso 1 1 d . . .
H23B H 0.540(2) 0.580(3) 0.3683(9) 0.052(14) Uiso 1 1 d . . .
H23C H 0.567(3) 0.506(3) 0.3819(11) 0.083(18) Uiso 1 1 d . . .
H24A H 0.522(2) 0.538(2) 0.3256(9) 0.049(13) Uiso 1 1 d . . .
H24B H 0.571(2) 0.594(2) 0.3142(8) 0.032(11) Uiso 1 1 d . . .
H25A H 0.515(3) 0.535(3) 0.2767(12) 0.085(19) Uiso 1 1 d . . .
H25B H 0.587(3) 0.507(3) 0.2756(10) 0.064(15) Uiso 1 1 d . . .
H25C H 0.527(3) 0.461(3) 0.2877(10) 0.069(16) Uiso 1 1 d . . .
H32A H 0.5960(18) 0.4692(19) -0.0084(7) 0.019(9) Uiso 1 1 d . . .
H34A H 0.584(2) 0.449(2) 0.0510(8) 0.034(11) Uiso 1 1 d . . .
H34B H 0.515(2) 0.480(2) 0.0463(8) 0.030(10) Uiso 1 1 d . . .
H35A H 0.4548(19) 0.454(2) 0.0926(8) 0.031(10) Uiso 1 1 d . . .
H35B H 0.420(2) 0.439(2) 0.0628(8) 0.033(10) Uiso 1 1 d . . .
H36A H 0.4260(18) 0.3349(19) 0.1053(7) 0.023(9) Uiso 1 1 d . . .
H36B H 0.363(2) 0.375(2) 0.0968(7) 0.028(10) Uiso 1 1 d . . .
H37A H 0.5407(16) 0.3588(16) 0.1042(6) 0.007(7) Uiso 1 1 d . . .
H37B H 0.588(2) 0.420(2) 0.0937(8) 0.032(10) Uiso 1 1 d . . .
H38A H 0.6390(18) 0.3362(19) 0.0641(8) 0.025(9) Uiso 1 1 d . . .
H38B H 0.6534(19) 0.312(2) 0.0939(8) 0.029(10) Uiso 1 1 d . . .
H39A H 0.3587(17) 0.1906(19) 0.0725(7) 0.018(9) Uiso 1 1 d . . .
H39B H 0.4034(18) 0.2142(18) 0.0972(7) 0.019(8) Uiso 1 1 d . . .
H40A H 0.307(2) 0.263(2) 0.1190(9) 0.040(11) Uiso 1 1 d . . .
H40B H 0.264(2) 0.256(2) 0.0918(8) 0.037(11) Uiso 1 1 d . . .
H40C H 0.2849(19) 0.192(2) 0.1072(8) 0.028(10) Uiso 1 1 d . . .
H41A H 0.3565(18) 0.362(2) 0.0393(7) 0.025(9) Uiso 1 1 d . . .
H41B H 0.3011(18) 0.3436(18) 0.0594(7) 0.014(8) Uiso 1 1 d . . .
H42A H 0.338(2) 0.242(2) 0.0207(9) 0.044(12) Uiso 1 1 d . . .
H42B H 0.273(2) 0.284(2) 0.0206(9) 0.040(12) Uiso 1 1 d . . .
H42C H 0.281(2) 0.227(2) 0.0414(9) 0.043(12) Uiso 1 1 d . . .
H43A H 0.669(2) 0.185(2) 0.0684(8) 0.032(10) Uiso 1 1 d . . .
H43B H 0.609(2) 0.156(2) 0.0543(8) 0.032(11) Uiso 1 1 d . . .
H44A H 0.693(3) 0.274(3) 0.0339(10) 0.063(15) Uiso 1 1 d . . .
H44B H 0.626(2) 0.256(2) 0.0192(8) 0.036(11) Uiso 1 1 d . . .
H44C H 0.686(2) 0.197(2) 0.0210(8) 0.038(11) Uiso 1 1 d . . .
H45A H 0.520(2) 0.239(2) 0.1059(8) 0.030(10) Uiso 1 1 d . . .
H45B H 0.536(2) 0.168(2) 0.0903(8) 0.042(12) Uiso 1 1 d . . .
H46A H 0.587(2) 0.165(2) 0.1319(9) 0.046(13) Uiso 1 1 d . . .
H46B H 0.641(3) 0.157(3) 0.1113(11) 0.082(19) Uiso 1 1 d . . .
H46C H 0.630(3) 0.235(3) 0.1266(12) 0.09(2) Uiso 1 1 d . . .
H47A H 0.5782(19) 0.413(2) -0.0647(8) 0.030(10) Uiso 1 1 d . . .
H47B H 0.630(2) 0.358(2) -0.0539(9) 0.049(13) Uiso 1 1 d . . .
H48A H 0.641(2) 0.281(2) -0.0878(7) 0.030(10) Uiso 1 1 d . . .
H48B H 0.578(2) 0.236(2) -0.0982(8) 0.034(11) Uiso 1 1 d . . .
H49A H 0.655(2) 0.167(2) -0.0661(8) 0.036(11) Uiso 1 1 d . . .
H49B H 0.6377(18) 0.2235(19) -0.0438(7) 0.023(9) Uiso 1 1 d . . .
H50A H 0.4954(19) 0.299(2) -0.1049(8) 0.029(10) Uiso 1 1 d . . .
H50B H 0.5211(18) 0.377(2) -0.0999(7) 0.024(9) Uiso 1 1 d . . .
H51A H 0.4409(18) 0.3991(19) -0.0652(7) 0.022(9) Uiso 1 1 d . . .
H51B H 0.404(2) 0.378(2) -0.0917(8) 0.032(10) Uiso 1 1 d . . .
H52A H 0.530(2) 0.132(2) -0.0885(9) 0.039(11) Uiso 1 1 d . . .
H52B H 0.573(2) 0.072(2) -0.0729(8) 0.033(10) Uiso 1 1 d . . .
H53A H 0.430(2) 0.098(2) -0.0637(8) 0.038(11) Uiso 1 1 d . . .
H53B H 0.455(2) 0.033(3) -0.0804(10) 0.060(14) Uiso 1 1 d . . .
H53C H 0.471(2) 0.034(3) -0.0518(10) 0.052(14) Uiso 1 1 d . . .
H54A H 0.5736(17) 0.1625(19) -0.0108(7) 0.021(9) Uiso 1 1 d . . .
H54B H 0.5256(19) 0.096(2) -0.0183(7) 0.028(10) Uiso 1 1 d . . .
H55A H 0.673(2) 0.098(2) -0.0261(8) 0.038(11) Uiso 1 1 d . . .
H55B H 0.629(2) 0.035(2) -0.0349(9) 0.048(13) Uiso 1 1 d . . .
H55C H 0.632(3) 0.053(3) -0.0024(11) 0.068(16) Uiso 1 1 d . . .
H56A H 0.3205(19) 0.277(2) -0.0395(8) 0.031(10) Uiso 1 1 d . . .
H56B H 0.3059(19) 0.3407(19) -0.0602(7) 0.026(9) Uiso 1 1 d . . .
H57A H 0.390(2) 0.367(2) -0.0137(8) 0.034(11) Uiso 1 1 d . . .
H57B H 0.313(2) 0.385(2) -0.0135(8) 0.040(11) Uiso 1 1 d . . .
H57C H 0.367(2) 0.424(3) -0.0326(9) 0.054(14) Uiso 1 1 d . . .
H58A H 0.419(2) 0.217(2) -0.0924(8) 0.031(10) Uiso 1 1 d . . .
H58B H 0.355(2) 0.202(2) -0.0725(8) 0.040(11) Uiso 1 1 d . . .
H59A H 0.288(3) 0.282(3) -0.1000(10) 0.053(14) Uiso 1 1 d . . .
H59B H 0.313(2) 0.220(3) -0.1164(9) 0.049(13) Uiso 1 1 d . . .
H59C H 0.350(3) 0.290(3) -0.1202(11) 0.071(17) Uiso 1 1 d . . .
H60A H 0.456(3) 0.106(3) 0.0598(11) 0.075(16) Uiso 1 1 d . . .
H60B H 0.431(3) 0.083(3) 0.0301(11) 0.083(18) Uiso 1 1 d . . .
H60C H 0.504(3) 0.086(3) 0.0369(11) 0.074(17) Uiso 1 1 d . . .
H100 H 0.672(3) 0.599(3) 0.2528(11) 0.074(18) Uiso 1 1 d . . .
H210 H 0.614(2) 0.635(2) 0.2344(8) 0.043(11) Uiso 1 1 d . . .
H300 H 0.437(3) 0.187(3) 0.0058(12) 0.090(18) Uiso 1 1 d . . .
H400 H 0.393(2) 0.168(2) -0.0192(9) 0.044(15) Uiso 1 1 d . . .
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'
O O 0.0106 0.0060 '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'
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
N6B C17B C1 115.5(6) . . ?
N6B C17B H17A 108.4 . . ?
C1 C17B H17A 108.4 . . ?
N6B C17B H17B 108.4 . . ?
C1 C17B H17B 108.4 . . ?
H17A C17B H17B 107.5 . . ?
C20B N6B C17B 112.1(7) . . ?
C20B N6B C18 119.0(7) . . ?
C17B N6B C18 106.2(6) . . ?
C20B N6B Zn2 107.2(5) . . ?
C17B N6B Zn2 103.6(5) . . ?
C18 N6B Zn2 107.6(5) . . ?
N6B C20B C21B 111.4(7) . . ?
N6B C20B H20A 109.3 . . ?
C21B C20B H20A 109.3 . . ?
N6B C20B H20B 109.3 . . ?
C21B C20B H20B 109.3 . . ?
H20A C20B H20B 108.0 . . ?
C20B C21B N7B 110.7(6) . . ?
C20B C21B H21A 109.5 . . ?
N7B C21B H21A 109.5 . . ?
C20B C21B H21B 109.5 . . ?
N7B C21B H21B 109.5 . . ?
H21A C21B H21B 108.1 . . ?
C28B N7B C26B 113.1(8) . . ?
C28B N7B C21B 109.0(7) . . ?
C26B N7B C21B 108.5(6) . . ?
C28B N7B Zn2 119.8(7) . . ?
C26B N7B Zn2 104.0(5) . . ?
C21B N7B Zn2 101.5(4) . . ?
N7B C26B C27B 117.3(6) . . ?
N7B C26B H26A 108.0 . . ?
C27B C26B H26A 108.0 . . ?
N7B C26B H26B 108.0 . . ?
C27B C26B H26B 108.0 . . ?
H26A C26B H26B 107.2 . . ?
N7B C28B C29B 114.8(9) . . ?
N7B C28B H28A 108.6 . . ?
C29B C28B H28A 108.6 . . ?
N7B C28B H28B 108.6 . . ?
C29B C28B H28B 108.6 . . ?
H28A C28B H28B 107.5 . . ?
N6A C17A C1 96.4(10) . . ?
N6A C17A H17C 112.5 . . ?
C1 C17A H17C 112.5 . . ?
N6A C17A H17D 112.5 . . ?
C1 C17A H17D 112.5 . . ?
H17C C17A H17D 110.0 . . ?
C18 N6A C20A 100.6(9) . . ?
C18 N6A C17A 123.2(10) . . ?
C20A N6A C17A 112.2(10) . . ?
C18 N6A Zn2 104.2(7) . . ?
C20A N6A Zn2 105.6(7) . . ?
C17A N6A Zn2 109.4(8) . . ?
N6A C20A C21A 110.7(10) . . ?
N6A C20A H20C 109.5 . . ?
C21A C20A H20C 109.5 . . ?
N6A C20A H20D 109.5 . . ?
C21A C20A H20D 109.5 . . ?
H20C C20A H20D 108.1 . . ?
N7A C21A C20A 110.8(10) . . ?
N7A C21A H21C 109.5 . . ?
C20A C21A H21C 109.5 . . ?
N7A C21A H21D 109.5 . . ?
C20A C21A H21D 109.5 . . ?
H21C C21A H21D 108.1 . . ?
C21A N7A C28A 111.6(14) . . ?
C21A N7A C26A 107.5(12) . . ?
C28A N7A C26A 111.0(17) . . ?
C21A N7A Zn2 108.6(8) . . ?
C28A N7A Zn2 104.8(11) . . ?
C26A N7A Zn2 113.4(8) . . ?
N7A C26A C27A 114.7(12) . . ?
N7A C26A H26C 108.6 . . ?
C27A C26A H26C 108.6 . . ?
N7A C26A H26D 108.6 . . ?
C27A C26A H26D 108.6 . . ?
H26C C26A H26D 107.6 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
N7A C28A C29A 118.2(18) . . ?
N7A C28A H28C 107.8 . . ?
C29A C28A H28C 107.8 . . ?
N7A C28A H28D 107.8 . . ?
C29A C28A H28D 107.8 . . ?
H28C C28A H28D 107.1 . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
O21A C61 H61A 109.5 . . ?
O21A C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O21A C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O18 O20A Cl4 62.0(7) . . ?
O18 O20A O20 122.0(13) . . ?
Cl4 O20A O20 64.9(8) . . ?
O18 O18A O19 98.0(11) . . ?
O18 O18A Cl4 51.3(6) . . ?
O19 O18A Cl4 49.7(7) . . ?
O19 O19A Cl4 63.8(9) . . ?
O19 O19A O20 128.6(15) . . ?
Cl4 O19A O20 65.0(7) . . ?
O11 O12A Cl2 77.1(12) . . ?
O11 O12A O10 128.1(17) . . ?
Cl2 O12A O10 53.1(6) . . ?
O10 O10A Cl2 63.8(9) . . ?
O10 O10A O12 113.9(13) . . ?
Cl2 O10A O12 52.1(5) . . ?
O12 O11A Cl2 76.5(16) . . ?
O12 O11A O11 112(2) . . ?
Cl2 O11A O11 50.7(7) . . ?
O1 Zn1 N1 96.19(11) . . ?
O1 Zn1 N5 101.07(12) . . ?
N1 Zn1 N5 116.50(11) . . ?
O1 Zn1 N4 100.05(11) . . ?
N1 Zn1 N4 114.69(11) . . ?
N5 Zn1 N4 121.32(11) . . ?
O1 Zn1 N3 175.63(11) . . ?
N1 Zn1 N3 79.44(11) . . ?
N5 Zn1 N3 81.20(11) . . ?
N4 Zn1 N3 81.76(11) . . ?
O2 Zn2 N2 95.71(11) . . ?
O2 Zn2 N7A 112.3(3) . . ?
N2 Zn2 N7A 104.2(3) . . ?
O2 Zn2 N8 99.60(11) . . ?
N2 Zn2 N8 123.67(12) . . ?
N7A Zn2 N8 118.6(3) . . ?
O2 Zn2 N6B 177.7(2) . . ?
N2 Zn2 N6B 84.9(2) . . ?
N7A Zn2 N6B 65.5(4) . . ?
N8 Zn2 N6B 81.8(2) . . ?
O2 Zn2 N7B 96.35(17) . . ?
N2 Zn2 N7B 104.5(2) . . ?
N7A Zn2 N7B 16.1(3) . . ?
N8 Zn2 N7B 126.80(19) . . ?
N6B Zn2 N7B 81.4(2) . . ?
O2 Zn2 N6A 166.9(3) . . ?
N2 Zn2 N6A 75.1(3) . . ?
N7A Zn2 N6A 79.5(4) . . ?
N8 Zn2 N6A 78.6(3) . . ?
N6B Zn2 N6A 15.1(2) . . ?
N7B Zn2 N6A 95.0(3) . . ?
O3 Zn3 N9 99.22(10) . . ?
O3 Zn3 N12 99.86(10) . . ?
N9 Zn3 N12 120.52(10) . . ?
O3 Zn3 N13 100.49(10) . . ?
N9 Zn3 N13 111.53(10) . . ?
N12 Zn3 N13 119.31(10) . . ?
O3 Zn3 N11 178.29(9) . . ?
N9 Zn3 N11 79.13(10) . . ?
N12 Zn3 N11 80.66(10) . . ?
N13 Zn3 N11 80.61(10) . . ?
O4 Zn4 N10 100.84(11) . . ?
O4 Zn4 N16 97.35(11) . . ?
N10 Zn4 N16 111.91(10) . . ?
O4 Zn4 N15 98.46(11) . . ?
N10 Zn4 N15 109.81(11) . . ?
N16 Zn4 N15 131.28(11) . . ?
O4 Zn4 N14 177.97(11) . . ?
N10 Zn4 N14 81.17(10) . . ?
N16 Zn4 N14 81.61(10) . . ?
N15 Zn4 N14 81.01(10) . . ?
O6 Cl1 O8 110.3(3) . . ?
O6 Cl1 O5 109.2(2) . . ?
O8 Cl1 O5 109.7(2) . . ?
O6 Cl1 O7 109.2(2) . . ?
O8 Cl1 O7 108.2(2) . . ?
O5 Cl1 O7 110.32(17) . . ?
O12A Cl2 O11A 115.8(10) . . ?
O12A Cl2 O10 74.4(8) . . ?
O11A Cl2 O10 143.7(9) . . ?
O12A Cl2 O12 128.7(8) . . ?
O11A Cl2 O12 33.2(7) . . ?
O10 Cl2 O12 112.1(7) . . ?
O12A Cl2 O11 36.1(6) . . ?
O11A Cl2 O11 82.0(8) . . ?
O10 Cl2 O11 109.3(7) . . ?
O12 Cl2 O11 105.4(4) . . ?
O12A Cl2 O9 113.5(7) . . ?
O11A Cl2 O9 102.3(8) . . ?
O10 Cl2 O9 104.5(4) . . ?
O12 Cl2 O9 113.4(4) . . ?
O11 Cl2 O9 112.2(4) . . ?
O12A Cl2 O10A 107.9(8) . . ?
O11A Cl2 O10A 105.8(9) . . ?
O10 Cl2 O10A 41.2(8) . . ?
O12 Cl2 O10A 72.6(6) . . ?
O11 Cl2 O10A 132.9(7) . . ?
O9 Cl2 O10A 111.2(5) . . ?
O13 Cl3 O14 109.9(3) . . ?
O13 Cl3 O15 114.3(3) . . ?
O14 Cl3 O15 107.3(3) . . ?
O13 Cl3 O16 106.2(2) . . ?
O14 Cl3 O16 112.4(3) . . ?
O15 Cl3 O16 106.8(3) . . ?
O19 Cl4 O18 118.5(7) . . ?
O19 Cl4 O19A 46.6(8) . . ?
O18 Cl4 O19A 127.1(6) . . ?
O19 Cl4 O20A 144.9(8) . . ?
O18 Cl4 O20A 52.8(6) . . ?
O19A Cl4 O20A 107.2(9) . . ?
O19 Cl4 O17 107.1(6) . . ?
O18 Cl4 O17 113.2(3) . . ?
O19A Cl4 O17 119.7(6) . . ?
O20A Cl4 O17 107.0(6) . . ?
O19 Cl4 O20 104.7(9) . . ?
O18 Cl4 O20 106.8(6) . . ?
O19A Cl4 O20 58.1(6) . . ?
O20A Cl4 O20 57.6(7) . . ?
O17 Cl4 O20 105.5(4) . . ?
O19 Cl4 O18A 62.3(9) . . ?
O18 Cl4 O18A 60.7(7) . . ?
O19A Cl4 O18A 99.7(9) . . ?
O20A Cl4 O18A 111.7(10) . . ?
O17 Cl4 O18A 111.4(7) . . ?
O20 Cl4 O18A 143.0(7) . . ?
Zn1 O1 H100 114(4) . . ?
Zn1 O1 H210 141.9(19) . . ?
H100 O1 H210 99(4) . . ?
C30 O2 Zn2 133.7(3) . . ?
C60 O3 Zn3 134.7(2) . . ?
C60 O3 H300 108(2) . . ?
Zn3 O3 H300 116(2) . . ?
Zn4 O4 H300 116(3) . . ?
Zn4 O4 H400 127(4) . . ?
H300 O4 H400 116(5) . . ?
O12A O11 Cl2 66.9(12) . . ?
O12A O11 O11A 111.6(14) . . ?
Cl2 O11 O11A 47.3(6) . . ?
O10A O10 Cl2 75.0(8) . . ?
O10A O10 O12A 117.3(11) . . ?
Cl2 O10 O12A 52.5(6) . . ?
O11A O12 Cl2 70.3(16) . . ?
O11A O12 O10A 125.6(19) . . ?
Cl2 O12 O10A 55.3(5) . . ?
O20A O18 Cl4 65.1(7) . . ?
O20A O18 O18A 130.5(11) . . ?
Cl4 O18 O18A 68.0(7) . . ?
O19A O19 Cl4 69.6(9) . . ?
O19A O19 O18A 121.9(13) . . ?
Cl4 O19 O18A 68.0(8) . . ?
O20A O20 O19A 106.0(10) . . ?
O20A O20 Cl4 57.5(6) . . ?
O19A O20 Cl4 56.9(7) . . ?
C3 N1 N2 108.2(3) . . ?
C3 N1 Zn1 115.0(2) . . ?
N2 N1 Zn1 132.0(2) . . ?
C1 N2 N1 107.2(3) . . ?
C1 N2 Zn2 111.8(3) . . ?
N1 N2 Zn2 129.7(2) . . ?
C7 N3 C4 111.6(3) . . ?
C7 N3 C5 111.6(3) . . ?
C4 N3 C5 112.7(3) . . ?
C7 N3 Zn1 107.0(2) . . ?
C4 N3 Zn1 108.2(2) . . ?
C5 N3 Zn1 105.3(2) . . ?
C6 N4 C11 110.4(3) . . ?
C6 N4 C9 108.8(3) . . ?
C11 N4 C9 111.1(3) . . ?
C6 N4 Zn1 104.6(2) . . ?
C11 N4 Zn1 105.1(2) . . ?
C9 N4 Zn1 116.6(2) . . ?
C15 N5 C13 113.4(3) . . ?
C15 N5 C8 108.2(3) . . ?
C13 N5 C8 108.1(3) . . ?
C15 N5 Zn1 110.9(2) . . ?
C13 N5 Zn1 110.1(2) . . ?
C8 N5 Zn1 105.9(2) . . ?
C19 N8 C24 110.9(4) . . ?
C19 N8 C22 111.4(3) . . ?
C24 N8 C22 108.3(3) . . ?
C19 N8 Zn2 106.1(2) . . ?
C24 N8 Zn2 112.2(2) . . ?
C22 N8 Zn2 107.9(2) . . ?
C33 N9 N10 107.0(3) . . ?
C33 N9 Zn3 116.7(2) . . ?
N10 N9 Zn3 133.3(2) . . ?
C31 N10 N9 107.7(3) . . ?
C31 N10 Zn4 114.9(2) . . ?
N9 N10 Zn4 134.6(2) . . ?
C35 N11 C34 112.2(3) . . ?
C35 N11 C37 112.1(3) . . ?
C34 N11 C37 111.0(3) . . ?
C35 N11 Zn3 106.6(2) . . ?
C34 N11 Zn3 109.0(2) . . ?
C37 N11 Zn3 105.6(2) . . ?
C36 N12 C39 109.2(3) . . ?
C36 N12 C41 108.7(3) . . ?
C39 N12 C41 111.2(3) . . ?
C36 N12 Zn3 106.9(2) . . ?
C39 N12 Zn3 110.8(2) . . ?
C41 N12 Zn3 109.9(2) . . ?
C38 N13 C43 110.9(3) . . ?
C38 N13 C45 111.2(3) . . ?
C43 N13 C45 109.2(3) . . ?
C38 N13 Zn3 106.6(2) . . ?
C43 N13 Zn3 113.4(2) . . ?
C45 N13 Zn3 105.4(2) . . ?
C50 N14 C47 112.1(3) . . ?
C50 N14 C48 112.9(3) . . ?
C47 N14 C48 111.5(3) . . ?
C50 N14 Zn4 105.9(2) . . ?
C47 N14 Zn4 107.3(2) . . ?
C48 N14 Zn4 106.7(2) . . ?
C49 N15 C52 109.6(3) . . ?
C49 N15 C54 109.7(3) . . ?
C52 N15 C54 111.3(3) . . ?
C49 N15 Zn4 103.9(2) . . ?
C52 N15 Zn4 118.3(2) . . ?
C54 N15 Zn4 103.6(2) . . ?
C51 N16 C58 112.5(3) . . ?
C51 N16 C56 110.4(3) . . ?
C58 N16 C56 108.7(3) . . ?
C51 N16 Zn4 106.5(2) . . ?
C58 N16 Zn4 104.9(2) . . ?
C56 N16 Zn4 113.8(2) . . ?
N2 C1 C2 110.5(4) . . ?
N2 C1 C17B 118.0(5) . . ?
C2 C1 C17B 130.5(5) . . ?
N2 C1 C17A 113.9(6) . . ?
C2 C1 C17A 130.4(6) . . ?
C17B C1 C17A 29.7(5) . . ?
C1 C2 C3 104.9(4) . . ?
C1 C2 H2 129(3) . . ?
C3 C2 H2 126(3) . . ?
N1 C3 C2 109.2(3) . . ?
N1 C3 C4 119.3(3) . . ?
C2 C3 C4 131.1(4) . . ?
N3 C4 C3 110.4(3) . . ?
N3 C4 H4A 110(2) . . ?
C3 C4 H4A 111(2) . . ?
N3 C4 H4B 109(2) . . ?
C3 C4 H4B 110(2) . . ?
H4A C4 H4B 107(3) . . ?
N3 C5 C6 109.6(3) . . ?
N3 C5 H5A 109(3) . . ?
C6 C5 H5A 112(3) . . ?
N3 C5 H5B 111(2) . . ?
C6 C5 H5B 110(2) . . ?
H5A C5 H5B 106(3) . . ?
N4 C6 C5 112.0(3) . . ?
N4 C6 H6A 108(2) . . ?
C5 C6 H6A 111(2) . . ?
N4 C6 H6B 102(3) . . ?
C5 C6 H6B 114(3) . . ?
H6A C6 H6B 110(3) . . ?
N3 C7 C8 110.5(3) . . ?
N3 C7 H7A 110(3) . . ?
C8 C7 H7A 113(3) . . ?
N3 C7 H7B 107(2) . . ?
C8 C7 H7B 111(2) . . ?
H7A C7 H7B 106(3) . . ?
C7 C8 N5 111.7(3) . . ?
C7 C8 H8A 113(2) . . ?
N5 C8 H8A 105(2) . . ?
C7 C8 H8B 106(2) . . ?
N5 C8 H8B 113(2) . . ?
H8A C8 H8B 109(3) . . ?
N4 C9 C10 113.6(4) . . ?
N4 C9 H9A 109(3) . . ?
C10 C9 H9A 108(3) . . ?
N4 C9 H9B 110(2) . . ?
C10 C9 H9B 108(2) . . ?
H9A C9 H9B 108(3) . . ?
C9 C10 H10A 110(3) . . ?
C9 C10 H10B 113(3) . . ?
H10A C10 H10B 108(4) . . ?
C9 C10 H10C 115(3) . . ?
H10A C10 H10C 112(4) . . ?
H10B C10 H10C 99(4) . . ?
N4 C11 C12 116.5(4) . . ?
N4 C11 H11A 101(3) . . ?
C12 C11 H11A 112(3) . . ?
N4 C11 H11B 106(2) . . ?
C12 C11 H11B 109(2) . . ?
H11A C11 H11B 111(3) . . ?
C11 C12 H12A 108(3) . . ?
C11 C12 H12B 116(3) . . ?
H12A C12 H12B 112(4) . . ?
C11 C12 H12C 116(3) . . ?
H12A C12 H12C 107(4) . . ?
H12B C12 H12C 98(4) . . ?
N5 C13 C14 116.2(4) . . ?
N5 C13 H13A 105(2) . . ?
C14 C13 H13A 111(2) . . ?
N5 C13 H13B 105(2) . . ?
C14 C13 H13B 110(2) . . ?
H13A C13 H13B 109(3) . . ?
C13 C14 H14A 104(2) . . ?
C13 C14 H14B 108(3) . . ?
H14A C14 H14B 108(4) . . ?
C13 C14 H14C 107(3) . . ?
H14A C14 H14C 114(4) . . ?
H14B C14 H14C 115(5) . . ?
N5 C15 C16 114.7(4) . . ?
N5 C15 H15A 110(3) . . ?
C16 C15 H15A 109(3) . . ?
N5 C15 H15B 100(3) . . ?
C16 C15 H15B 118(3) . . ?
H15A C15 H15B 104(4) . . ?
C15 C16 H16A 110(3) . . ?
C15 C16 H16B 104(5) . . ?
H16A C16 H16B 134(5) . . ?
C15 C16 H16C 112(4) . . ?
H16A C16 H16C 97(5) . . ?
H16B C16 H16C 99(6) . . ?
N6A C18 C19 102.7(6) . . ?
N6A C18 N6B 23.3(4) . . ?
C19 C18 N6B 112.5(5) . . ?
N6A C18 H18A 129(4) . . ?
C19 C18 H18A 109(3) . . ?
N6B C18 H18A 106(4) . . ?
N6A C18 H18B 99(3) . . ?
C19 C18 H18B 106(3) . . ?
N6B C18 H18B 114(3) . . ?
H18A C18 H18B 109(4) . . ?
N8 C19 C18 111.4(4) . . ?
N8 C19 H19A 112(2) . . ?
C18 C19 H19A 108(2) . . ?
N8 C19 H19B 108(2) . . ?
C18 C19 H19B 108(3) . . ?
H19A C19 H19B 109(3) . . ?
N8 C22 C23 116.9(4) . . ?
N8 C22 H22A 106(2) . . ?
C23 C22 H22A 109(2) . . ?
N8 C22 H22B 107(2) . . ?
C23 C22 H22B 109(2) . . ?
H22A C22 H22B 109(3) . . ?
C22 C23 H23A 110(3) . . ?
C22 C23 H23B 107(3) . . ?
H23A C23 H23B 110(4) . . ?
C22 C23 H23C 112(3) . . ?
H23A C23 H23C 110(4) . . ?
H23B C23 H23C 108(4) . . ?
N8 C24 C25 114.2(4) . . ?
N8 C24 H24A 111(3) . . ?
C25 C24 H24A 107(3) . . ?
N8 C24 H24B 104(2) . . ?
C25 C24 H24B 114(2) . . ?
H24A C24 H24B 106(4) . . ?
C24 C25 H25A 114(4) . . ?
C24 C25 H25B 113(3) . . ?
H25A C25 H25B 104(4) . . ?
C24 C25 H25C 115(3) . . ?
H25A C25 H25C 102(4) . . ?
H25B C25 H25C 107(4) . . ?
O2 C30 H30A 109.5 . . ?
O2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N10 C31 C32 110.3(3) . . ?
N10 C31 C47 120.6(3) . . ?
C32 C31 C47 129.0(3) . . ?
C31 C32 C33 104.3(3) . . ?
C31 C32 H32A 128(2) . . ?
C33 C32 H32A 127(2) . . ?
N9 C33 C32 110.6(3) . . ?
N9 C33 C34 120.7(3) . . ?
C32 C33 C34 128.7(3) . . ?
N11 C34 C33 112.7(3) . . ?
N11 C34 H34A 107(2) . . ?
C33 C34 H34A 109(3) . . ?
N11 C34 H34B 107(2) . . ?
C33 C34 H34B 112(2) . . ?
H34A C34 H34B 108(3) . . ?
N11 C35 C36 110.6(3) . . ?
N11 C35 H35A 109(2) . . ?
C36 C35 H35A 110(2) . . ?
N11 C35 H35B 106(2) . . ?
C36 C35 H35B 110(2) . . ?
H35A C35 H35B 110(3) . . ?
N12 C36 C35 111.9(3) . . ?
N12 C36 H36A 107(2) . . ?
C35 C36 H36A 110(2) . . ?
N12 C36 H36B 111(2) . . ?
C35 C36 H36B 107(2) . . ?
H36A C36 H36B 109(3) . . ?
N11 C37 C38 109.8(3) . . ?
N11 C37 H37A 108(2) . . ?
C38 C37 H37A 111(2) . . ?
N11 C37 H37B 109(2) . . ?
C38 C37 H37B 109(2) . . ?
H37A C37 H37B 111(3) . . ?
N13 C38 C37 111.5(3) . . ?
N13 C38 H38A 107(2) . . ?
C37 C38 H38A 111(2) . . ?
N13 C38 H38B 112(2) . . ?
C37 C38 H38B 111(2) . . ?
H38A C38 H38B 104(3) . . ?
N12 C39 C40 115.7(3) . . ?
N12 C39 H39A 111(2) . . ?
C40 C39 H39A 107(2) . . ?
N12 C39 H39B 108(2) . . ?
C40 C39 H39B 108(2) . . ?
H39A C39 H39B 107(3) . . ?
C39 C40 H40A 114(2) . . ?
C39 C40 H40B 111(2) . . ?
H40A C40 H40B 111(3) . . ?
C39 C40 H40C 110(2) . . ?
H40A C40 H40C 106(3) . . ?
H40B C40 H40C 104(3) . . ?
N12 C41 C42 115.2(3) . . ?
N12 C41 H41A 106(2) . . ?
C42 C41 H41A 112(2) . . ?
N12 C41 H41B 109(2) . . ?
C42 C41 H41B 109(2) . . ?
H41A C41 H41B 105(3) . . ?
C41 C42 H42A 113(3) . . ?
C41 C42 H42B 109(3) . . ?
H42A C42 H42B 107(4) . . ?
C41 C42 H42C 114(3) . . ?
H42A C42 H42C 108(4) . . ?
H42B C42 H42C 106(4) . . ?
N13 C43 C44 115.2(3) . . ?
N13 C43 H43A 112(2) . . ?
C44 C43 H43A 108(2) . . ?
N13 C43 H43B 108(2) . . ?
C44 C43 H43B 114(2) . . ?
H43A C43 H43B 99(3) . . ?
C43 C44 H44A 114(3) . . ?
C43 C44 H44B 113(2) . . ?
H44A C44 H44B 102(4) . . ?
C43 C44 H44C 110(2) . . ?
H44A C44 H44C 105(4) . . ?
H44B C44 H44C 112(3) . . ?
N13 C45 C46 117.1(4) . . ?
N13 C45 H45A 109(2) . . ?
C46 C45 H45A 107(2) . . ?
N13 C45 H45B 104(3) . . ?
C46 C45 H45B 109(3) . . ?
H45A C45 H45B 109(3) . . ?
C45 C46 H46A 107(3) . . ?
C45 C46 H46B 108(3) . . ?
H46A C46 H46B 104(4) . . ?
C45 C46 H46C 110(4) . . ?
H46A C46 H46C 112(5) . . ?
H46B C46 H46C 115(5) . . ?
N14 C47 C31 113.6(3) . . ?
N14 C47 H47A 108(2) . . ?
C31 C47 H47A 113(2) . . ?
N14 C47 H47B 108(3) . . ?
C31 C47 H47B 106(3) . . ?
H47A C47 H47B 107(3) . . ?
N14 C48 C49 109.3(3) . . ?
N14 C48 H48A 111(2) . . ?
C49 C48 H48A 111(2) . . ?
N14 C48 H48B 105(2) . . ?
C49 C48 H48B 115(2) . . ?
H48A C48 H48B 105(3) . . ?
N15 C49 C48 111.0(3) . . ?
N15 C49 H49A 112(2) . . ?
C48 C49 H49A 110(2) . . ?
N15 C49 H49B 109(2) . . ?
C48 C49 H49B 111(2) . . ?
H49A C49 H49B 105(3) . . ?
N14 C50 C51 110.3(3) . . ?
N14 C50 H50A 106(2) . . ?
C51 C50 H50A 111(2) . . ?
N14 C50 H50B 110(2) . . ?
C51 C50 H50B 110(2) . . ?
H50A C50 H50B 109(3) . . ?
N16 C51 C50 111.2(3) . . ?
N16 C51 H51A 108(2) . . ?
C50 C51 H51A 108(2) . . ?
N16 C51 H51B 112(2) . . ?
C50 C51 H51B 110(2) . . ?
H51A C51 H51B 108(3) . . ?
N15 C52 C53 114.8(3) . . ?
N15 C52 H52A 107(2) . . ?
C53 C52 H52A 110(2) . . ?
N15 C52 H52B 107(2) . . ?
C53 C52 H52B 109(2) . . ?
H52A C52 H52B 109(3) . . ?
C52 C53 H53A 111(2) . . ?
C52 C53 H53B 113(3) . . ?
H53A C53 H53B 105(4) . . ?
C52 C53 H53C 114(3) . . ?
H53A C53 H53C 112(4) . . ?
H53B C53 H53C 101(4) . . ?
N15 C54 C55 116.8(3) . . ?
N15 C54 H54A 104(2) . . ?
C55 C54 H54A 110(2) . . ?
N15 C54 H54B 107(2) . . ?
C55 C54 H54B 109(2) . . ?
H54A C54 H54B 110(3) . . ?
C54 C55 H55A 112(2) . . ?
C54 C55 H55B 113(3) . . ?
H55A C55 H55B 101(3) . . ?
C54 C55 H55C 107(3) . . ?
H55A C55 H55C 113(4) . . ?
H55B C55 H55C 111(4) . . ?
C57 C56 N16 115.6(3) . . ?
C57 C56 H56A 112(2) . . ?
N16 C56 H56A 103(2) . . ?
C57 C56 H56B 110(2) . . ?
N16 C56 H56B 106(2) . . ?
H56A C56 H56B 109(3) . . ?
C56 C57 H57A 116(2) . . ?
C56 C57 H57B 111(2) . . ?
H57A C57 H57B 103(3) . . ?
C56 C57 H57C 115(3) . . ?
H57A C57 H57C 103(4) . . ?
H57B C57 H57C 109(4) . . ?
N16 C58 C59 117.2(3) . . ?
N16 C58 H58A 107(2) . . ?
C59 C58 H58A 108(2) . . ?
N16 C58 H58B 106(2) . . ?
C59 C58 H58B 111(2) . . ?
H58A C58 H58B 108(3) . . ?
C58 C59 H59A 110(3) . . ?
C58 C59 H59B 108(3) . . ?
H59A C59 H59B 107(4) . . ?
C58 C59 H59C 112(3) . . ?
H59A C59 H59C 115(4) . . ?
H59B C59 H59C 105(4) . . ?
O3 C60 H60A 115(3) . . ?
O3 C60 H60B 113(3) . . ?
H60A C60 H60B 110(4) . . ?
O3 C60 H60C 113(3) . . ?
H60A C60 H60C 105(4) . . ?
H60B C60 H60C 100(4) . . ?
O22 C62 H62A 109.5 . . ?
O22 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O22 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
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
C17B N6B 1.486(8) . ?
C17B C1 1.542(9) . ?
C17B H17A 0.9900 . ?
C17B H17B 0.9900 . ?
N6B C20B 1.483(10) . ?
N6B C18 1.543(10) . ?
N6B Zn2 2.211(9) . ?
C20B C21B 1.486(11) . ?
C20B H20A 0.9900 . ?
C20B H20B 0.9900 . ?
C21B N7B 1.500(8) . ?
C21B H21A 0.9900 . ?
C21B H21B 0.9900 . ?
N7B C28B 1.474(10) . ?
N7B C26B 1.488(8) . ?
N7B Zn2 2.261(8) . ?
C26B C27B 1.515(9) . ?
C26B H26A 0.9900 . ?
C26B H26B 0.9900 . ?
C27B H27A 0.9800 . ?
C27B H27B 0.9800 . ?
C27B H27C 0.9800 . ?
C28B C29B 1.505(11) . ?
C28B H28A 0.9900 . ?
C28B H28B 0.9900 . ?
C29B H29A 0.9800 . ?
C29B H29B 0.9800 . ?
C29B H29C 0.9800 . ?
C17A N6A 1.481(11) . ?
C17A C1 1.567(15) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
N6A C18 1.468(13) . ?
N6A C20A 1.478(12) . ?
N6A Zn2 2.343(14) . ?
C20A C21A 1.495(13) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C21A N7A 1.478(13) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
N7A C28A 1.480(14) . ?
N7A C26A 1.486(12) . ?
N7A Zn2 2.111(13) . ?
C26A C27A 1.488(13) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A C29A 1.513(15) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C61 O21A 1.388(8) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
O20A O18 1.186(14) . ?
O20A Cl4 1.351(13) . ?
O20A O20 1.353(17) . ?
O18A O18 1.469(19) . ?
O18A O19 1.49(2) . ?
O18A Cl4 1.563(17) . ?
O19A O19 1.041(19) . ?
O19A Cl4 1.342(13) . ?
O19A O20 1.360(16) . ?
O12A O11 0.854(14) . ?
O12A Cl2 1.333(16) . ?
O12A O10 1.619(18) . ?
O10A O10 0.985(19) . ?
O10A Cl2 1.446(12) . ?
O10A O12 1.678(15) . ?
O11A O12 0.781(16) . ?
O11A Cl2 1.34(2) . ?
O11A O11 1.81(2) . ?
Zn1 O1 1.982(3) . ?
Zn1 N1 2.041(3) . ?
Zn1 N5 2.135(3) . ?
Zn1 N4 2.169(3) . ?
Zn1 N3 2.280(3) . ?
Zn2 O2 1.957(2) . ?
Zn2 N2 2.067(3) . ?
Zn2 N8 2.169(3) . ?
Zn3 O3 1.963(2) . ?
Zn3 N9 2.046(3) . ?
Zn3 N12 2.190(3) . ?
Zn3 N13 2.194(3) . ?
Zn3 N11 2.282(3) . ?
Zn4 O4 1.958(3) . ?
Zn4 N10 2.033(3) . ?
Zn4 N16 2.148(3) . ?
Zn4 N15 2.183(3) . ?
Zn4 N14 2.269(3) . ?
Cl1 O6 1.410(3) . ?
Cl1 O8 1.414(3) . ?
Cl1 O5 1.425(3) . ?
Cl1 O7 1.430(3) . ?
Cl2 O10 1.343(6) . ?
Cl2 O12 1.387(6) . ?
Cl2 O11 1.413(6) . ?
Cl2 O9 1.426(3) . ?
Cl3 O13 1.389(3) . ?
Cl3 O14 1.391(4) . ?
Cl3 O15 1.392(4) . ?
Cl3 O16 1.428(4) . ?
Cl4 O19 1.285(7) . ?
Cl4 O18 1.315(5) . ?
Cl4 O17 1.425(4) . ?
Cl4 O20 1.451(8) . ?
O1 H100 0.87(5) . ?
O1 H210 1.19(4) . ?
O2 C30 1.359(6) . ?
O3 C60 1.395(4) . ?
O3 H300 1.36(6) . ?
O4 H300 1.08(6) . ?
O4 H400 0.69(5) . ?
O22 C62 1.377(5) . ?
N1 C3 1.345(4) . ?
N1 N2 1.377(4) . ?
N2 C1 1.333(5) . ?
N3 C7 1.475(5) . ?
N3 C4 1.478(5) . ?
N3 C5 1.479(5) . ?
N4 C6 1.485(5) . ?
N4 C11 1.491(5) . ?
N4 C9 1.497(5) . ?
N5 C15 1.486(5) . ?
N5 C13 1.486(5) . ?
N5 C8 1.512(5) . ?
N8 C19 1.475(5) . ?
N8 C24 1.492(5) . ?
N8 C22 1.499(5) . ?
N9 C33 1.344(4) . ?
N9 N10 1.382(4) . ?
N10 C31 1.344(4) . ?
N11 C35 1.474(4) . ?
N11 C34 1.479(4) . ?
N11 C37 1.481(4) . ?
N12 C36 1.486(4) . ?
N12 C39 1.491(4) . ?
N12 C41 1.501(4) . ?
N13 C38 1.488(4) . ?
N13 C43 1.494(4) . ?
N13 C45 1.495(5) . ?
N14 C50 1.475(4) . ?
N14 C47 1.479(5) . ?
N14 C48 1.483(4) . ?
N15 C49 1.481(4) . ?
N15 C52 1.486(5) . ?
N15 C54 1.504(4) . ?
N16 C51 1.483(4) . ?
N16 C58 1.499(4) . ?
N16 C56 1.500(4) . ?
C1 C2 1.380(6) . ?
C2 C3 1.385(6) . ?
C2 H2 0.87(5) . ?
C3 C4 1.491(5) . ?
C4 H4A 0.97(4) . ?
C4 H4B 0.95(4) . ?
C5 C6 1.512(6) . ?
C5 H5A 0.94(4) . ?
C5 H5B 0.99(4) . ?
C6 H6A 0.99(4) . ?
C6 H6B 0.98(5) . ?
C7 C8 1.496(6) . ?
C7 H7A 0.97(5) . ?
C7 H7B 0.95(4) . ?
C8 H8A 1.04(4) . ?
C8 H8B 1.03(4) . ?
C9 C10 1.504(7) . ?
C9 H9A 0.90(4) . ?
C9 H9B 1.00(4) . ?
C10 H10A 0.96(5) . ?
C10 H10B 0.92(5) . ?
C10 H10C 0.98(5) . ?
C11 C12 1.508(6) . ?
C11 H11A 0.91(4) . ?
C11 H11B 0.99(4) . ?
C12 H12A 0.95(5) . ?
C12 H12B 1.04(6) . ?
C12 H12C 0.91(5) . ?
C13 C14 1.525(6) . ?
C13 H13A 0.99(4) . ?
C13 H13B 0.95(4) . ?
C14 H14A 0.96(4) . ?
C14 H14B 0.90(5) . ?
C14 H14C 0.98(6) . ?
C15 C16 1.499(7) . ?
C15 H15A 1.03(5) . ?
C15 H15B 1.05(5) . ?
C16 H16A 0.92(5) . ?
C16 H16B 0.89(7) . ?
C16 H16C 0.88(7) . ?
C18 C19 1.512(8) . ?
C18 H18A 0.85(5) . ?
C18 H18B 0.99(5) . ?
C19 H19A 1.09(4) . ?
C19 H19B 1.00(4) . ?
C22 C23 1.520(6) . ?
C22 H22A 0.95(4) . ?
C22 H22B 0.98(4) . ?
C23 H23A 0.90(5) . ?
C23 H23B 0.99(5) . ?
C23 H23C 0.97(6) . ?
C24 C25 1.498(7) . ?
C24 H24A 0.94(5) . ?
C24 H24B 0.95(4) . ?
C25 H25A 0.94(6) . ?
C25 H25B 0.95(5) . ?
C25 H25C 0.96(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.381(5) . ?
C31 C47 1.500(5) . ?
C32 C33 1.386(5) . ?
C32 H32A 0.88(3) . ?
C33 C34 1.495(5) . ?
C34 H34A 0.89(4) . ?
C34 H34B 0.91(4) . ?
C35 C36 1.513(5) . ?
C35 H35A 0.98(4) . ?
C35 H35B 1.00(4) . ?
C36 H36A 0.92(4) . ?
C36 H36B 0.89(4) . ?
C37 C38 1.503(5) . ?
C37 H37A 0.88(3) . ?
C37 H37B 0.96(4) . ?
C38 H38A 0.93(4) . ?
C38 H38B 1.00(4) . ?
C39 C40 1.519(5) . ?
C39 H39A 0.94(3) . ?
C39 H39B 0.96(3) . ?
C40 H40A 0.96(4) . ?
C40 H40B 0.94(4) . ?
C40 H40C 0.90(4) . ?
C41 C42 1.505(5) . ?
C41 H41A 0.99(4) . ?
C41 H41B 0.87(3) . ?
C42 H42A 0.94(4) . ?
C42 H42B 0.90(4) . ?
C42 H42C 0.92(4) . ?
C43 C44 1.506(6) . ?
C43 H43A 0.98(4) . ?
C43 H43B 0.93(4) . ?
C44 H44A 0.99(5) . ?
C44 H44B 0.96(4) . ?
C44 H44C 0.95(4) . ?
C45 C46 1.516(6) . ?
C45 H45A 0.95(4) . ?
C45 H45B 0.92(4) . ?
C46 H46A 0.89(5) . ?
C46 H46B 0.96(6) . ?
C46 H46C 0.98(6) . ?
C47 H47A 0.97(4) . ?
C47 H47B 0.90(4) . ?
C48 C49 1.516(5) . ?
C48 H48A 0.96(4) . ?
C48 H48B 0.99(4) . ?
C49 H49A 1.00(4) . ?
C49 H49B 0.94(4) . ?
C50 C51 1.522(5) . ?
C50 H50A 0.97(4) . ?
C50 H50B 0.89(4) . ?
C51 H51A 0.99(4) . ?
C51 H51B 0.89(4) . ?
C52 C53 1.505(6) . ?
C52 H52A 0.94(4) . ?
C52 H52B 0.96(4) . ?
C53 H53A 0.95(4) . ?
C53 H53B 0.96(5) . ?
C53 H53C 0.88(5) . ?
C54 C55 1.524(5) . ?
C54 H54A 0.92(4) . ?
C54 H54B 0.98(4) . ?
C55 H55A 0.95(4) . ?
C55 H55B 0.96(5) . ?
C55 H55C 0.99(5) . ?
C56 C57 1.498(5) . ?
C56 H56A 0.98(4) . ?
C56 H56B 0.93(4) . ?
C57 H57A 0.94(4) . ?
C57 H57B 0.99(4) . ?
C57 H57C 0.92(5) . ?
C58 C59 1.519(6) . ?
C58 H58A 1.01(4) . ?
C58 H58B 0.96(4) . ?
C59 H59A 0.90(5) . ?
C59 H59B 0.93(5) . ?
C59 H59C 0.94(5) . ?
C60 H60A 0.96(5) . ?
C60 H60B 0.94(6) . ?
C60 H60C 0.93(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
