#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:38:42 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179590 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/55/4505559.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_4505559
loop_
_publ_author_name
'Zhang, Shu-Quan'
'Jiang, Fei-Long'
'Wu, Ming-Yan'
'Ma, Jie'
'Bu, Yang'
'Hong, Mao-Chun'
_publ_section_title
;
 Assembly of Discrete One-, Two-, and Three-Dimensional Zn(II) Complexes
 Containing Semirigid V-Shaped Tricarboxylate Ligands
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1452
_journal_paper_doi               10.1021/cg201556b
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C80 H52 N8 O32 Zn6'
_chemical_formula_weight         2029.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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                109.640(2)
_cell_angle_beta                 90.472(2)
_cell_angle_gamma                105.149(2)
_cell_formula_units_Z            1
_cell_length_a                   7.6718(17)
_cell_length_b                   13.923(3)
_cell_length_c                   19.539(5)
_cell_measurement_reflns_used    4693
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4894
_cell_measurement_theta_min      2.2259
_cell_volume                     1886.7(8)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12212
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    1.977
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.044(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         10158
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0534P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                8030
_reflns_number_total             10158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201556b_si_001.cif
_cod_data_source_block           6
_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.

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4505559
loop_
_symmetry_equiv_pos_as_xyz
'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
Zn1 Zn 0.29748(10) 0.46982(6) 0.64655(5) 0.0269(2) Uani 1 1 d .
O1 O -0.3089(7) 0.4915(4) 0.6364(3) 0.0260(12) Uani 1 1 d .
N1 N -0.2118(9) 0.2114(5) 0.5203(4) 0.0269(15) Uani 1 1 d .
C1 C 0.0421(13) 0.7634(7) 0.5373(5) 0.036(2) Uani 1 1 d .
Zn2 Zn -0.16794(15) 0.28886(8) 0.43984(6) 0.02478(17) Uani 1 1 d .
O2 O -0.5204(7) 0.5500(5) 0.5995(3) 0.0304(14) Uani 1 1 d .
N2 N -0.6761(10) -0.1233(7) 0.8296(5) 0.050(2) Uani 1 1 d .
C2 C -0.1286(12) 0.7753(7) 0.5440(5) 0.043(2) Uani 1 1 d .
H2 H -0.1583 0.8325 0.5353 0.051 Uiso 1 1 calc R
Zn3 Zn -1.15442(11) 0.00541(6) 0.13717(5) 0.0268(2) Uani 1 1 d .
O3 O 0.1185(7) 0.5404(4) 0.6361(3) 0.0301(13) Uani 1 1 d .
N3 N -0.3958(14) 0.0803(7) 0.6919(6) 0.067(3) Uani 1 1 d .
C3 C -0.2580(12) 0.7015(7) 0.5639(5) 0.035(2) Uani 1 1 d .
H3 H -0.3772 0.7093 0.5685 0.042 Uiso 1 1 calc R
Zn4 Zn -0.19075(10) 0.54983(6) 0.74229(5) 0.0261(2) Uani 1 1 d .
O4 O -0.0114(7) 0.4304(4) 0.5256(3) 0.0295(13) Uani 1 1 d .
N4 N -0.4290(16) -0.0076(11) 0.6653(6) 0.091(4) Uani 1 1 d .
C4 C -0.2197(10) 0.6171(6) 0.5774(4) 0.0236(18) Uani 1 1 d .
Zn5 Zn -0.64612(11) 0.10941(6) 0.23894(5) 0.0261(2) Uani 1 1 d .
O5 O 0.3083(8) 1.3049(5) 0.5323(3) 0.0349(14) Uani 1 1 d .
N5 N -0.1220(9) 0.3671(5) 0.3565(4) 0.0270(16) Uani 1 1 d .
C5 C -0.0448(11) 0.6051(6) 0.5677(4) 0.0250(18) Uani 1 1 d .
Zn6 Zn 0.43392(11) 0.81066(6) -0.00784(5) 0.0272(2) Uani 1 1 d .
O6 O 0.2325(9) 1.3203(5) 0.6428(3) 0.0383(15) Uani 1 1 d .
N6 N 0.3137(8) 0.7311(5) 0.0589(3) 0.0280(15) Uani 1 1 d .
C6 C 0.0814(12) 0.6790(7) 0.5487(5) 0.029(2) Uani 1 1 d .
H6 H 0.2006 0.6715 0.5433 0.035 Uiso 1 1 calc R
O7 O 0.1789(9) 0.8289(5) 0.5146(4) 0.055(2) Uani 1 1 d .
N7 N 0.0614(17) 0.5069(9) 0.1884(7) 0.083(3) Uani 1 1 d .
C7 C -0.3588(11) 0.5477(6) 0.6063(4) 0.0255(18) Uani 1 1 d .
O8 O -0.3845(8) 0.4655(4) 0.7843(3) 0.0347(14) Uani 1 1 d .
N8 N 0.0762(16) 0.5879(12) 0.2192(6) 0.097(4) Uani 1 1 d .
C8 C 0.0180(10) 0.5157(6) 0.5758(4) 0.0212(17) Uani 1 1 d .
O9 O -0.6005(7) 0.5283(4) 0.7521(3) 0.0257(12) Uani 1 1 d .
C9 C 0.1873(12) 0.9359(7) 0.5328(5) 0.040(2) Uani 1 1 d .
O10 O -1.0328(8) 0.4631(5) 0.7507(3) 0.0369(14) Uani 1 1 d .
C10 C 0.2355(14) 0.9786(7) 0.4798(5) 0.043(3) Uani 1 1 d .
H10 H 0.2520 0.9344 0.4328 0.052 Uiso 1 1 calc R
O11 O -0.8816(9) 0.5839(5) 0.8555(3) 0.0490(17) Uani 1 1 d .
C11 C 0.2604(12) 1.0865(7) 0.4946(5) 0.034(2) Uani 1 1 d .
H11 H 0.2938 1.1166 0.4580 0.041 Uiso 1 1 calc R
O12 O -1.2137(8) -0.2978(4) 0.8444(3) 0.0420(14) Uani 1 1 d .
C12 C 0.2353(12) 1.1499(7) 0.5646(4) 0.028(2) Uani 1 1 d .
O13 O -1.1028(8) -0.3026(4) 0.7420(3) 0.0432(16) Uani 1 1 d .
C13 C 0.1854(12) 1.1042(7) 0.6169(5) 0.033(2) Uani 1 1 d .
H13 H 0.1692 1.1472 0.6645 0.040 Uiso 1 1 calc R
O14 O -1.0511(9) 0.1899(5) 0.8845(4) 0.0481(18) Uani 1 1 d .
C14 C 0.1589(13) 0.9960(7) 0.6004(5) 0.039(2) Uani 1 1 d .
H14 H 0.1214 0.9642 0.6360 0.047 Uiso 1 1 calc R
O15 O -0.3320(8) 0.1472(4) 0.3521(3) 0.0326(14) Uani 1 1 d .
C15 C 0.2601(11) 1.2654(6) 0.5808(4) 0.0264(18) Uani 1 1 d .
O16 O -0.4721(8) 0.0315(4) 0.2454(3) 0.0320(13) Uani 1 1 d .
C16 C -0.9273(13) 0.2548(7) 0.8586(5) 0.034(2) Uani 1 1 d .
O17 O 0.1722(7) 0.0312(4) 0.2880(3) 0.0328(14) Uani 1 1 d .
C17 C -0.9799(11) 0.3358(6) 0.8434(4) 0.0283(19) Uani 1 1 d .
H17 H -1.0996 0.3420 0.8499 0.034 Uiso 1 1 calc R
O18 O -0.0455(7) 0.0802(4) 0.2427(3) 0.0228(12) Uani 1 1 d .
C18 C -0.8581(11) 0.4060(6) 0.8193(4) 0.0266(19) Uani 1 1 d .
O19 O -0.6497(8) -0.7359(4) 0.3394(3) 0.0337(14) Uani 1 1 d .
C19 C -0.6803(10) 0.4002(6) 0.8106(4) 0.0207(17) Uani 1 1 d .
O20 O -0.5760(9) -0.7448(5) 0.2302(3) 0.0454(17) Uani 1 1 d .
C20 C -0.6311(11) 0.3181(7) 0.8251(4) 0.028(2) Uani 1 1 d .
H20 H -0.5116 0.3117 0.8185 0.034 Uiso 1 1 calc R
O21 O -0.5276(10) -0.2521(5) 0.3699(5) 0.065(2) Uani 1 1 d .
C21 C -0.7530(12) 0.2459(7) 0.8488(5) 0.037(2) Uani 1 1 d .
H21 H -0.7171 0.1909 0.8583 0.044 Uiso 1 1 calc R
O22 O -0.7537(7) 0.0368(4) 0.1340(3) 0.0284(13) Uani 1 1 d .
C22 C -0.5480(11) 0.4686(6) 0.7801(4) 0.0234(18) Uani 1 1 d .
O23 O -0.9749(8) 0.0767(5) 0.0852(3) 0.0354(15) Uani 1 1 d .
C23 C -0.9247(11) 0.4937(6) 0.8075(5) 0.0266(18) Uani 1 1 d .
O24 O -0.5121(8) -0.0350(4) 0.0185(3) 0.0372(14) Uani 1 1 d .
C24 C -1.0605(12) 0.0826(7) 0.8617(5) 0.034(2) Uani 1 1 d .
O25 O -0.3314(8) 0.0746(4) 0.1196(3) 0.0339(14) Uani 1 1 d .
C25 C -1.0539(12) 0.0224(6) 0.7904(5) 0.035(2) Uani 1 1 d .
H25 H -1.0328 0.0554 0.7547 0.042 Uiso 1 1 calc R
O26 O -0.1675(9) 0.8631(5) 0.1416(3) 0.0465(16) Uani 1 1 d .
C26 C -1.0779(11) -0.0856(6) 0.7701(4) 0.034(2) Uani 1 1 d .
H26 H -1.0682 -0.1265 0.7211 0.041 Uiso 1 1 calc R
O27 O -0.2921(7) 0.8371(4) 0.0337(3) 0.0381(13) Uani 1 1 d .
C27 C -1.1168(11) -0.1345(6) 0.8226(4) 0.0249(18) Uani 1 1 d .
O28 O -0.2971(9) 0.3649(5) -0.0026(4) 0.0460(18) Uani 1 1 d .
C28 C -1.1254(12) -0.0715(7) 0.8939(5) 0.036(2) Uani 1 1 d .
H28 H -1.1502 -0.1037 0.9299 0.044 Uiso 1 1 calc R
O29 O 0.0617(7) 0.2389(4) 0.4182(3) 0.0334(14) Uani 1 1 d .
C29 C -1.0994(12) 0.0350(6) 0.9138(5) 0.030(2) Uani 1 1 d .
H29 H -1.1077 0.0763 0.9629 0.037 Uiso 1 1 calc R
O30 O -0.3968(7) 0.3382(5) 0.4591(3) 0.0340(14) Uani 1 1 d .
C30 C -1.1445(11) -0.2501(6) 0.8027(5) 0.0292(19) Uani 1 1 d .
O31 O 0.4740(8) 0.7075(5) -0.0999(3) 0.0581(18) Uani 1 1 d .
C31 C -0.3919(13) -0.1848(7) 0.3479(5) 0.040(2) Uani 1 1 d .
O32 O 0.1871(7) 0.7984(4) -0.0607(3) 0.0390(13) Uani 1 1 d .
C32 C -0.4416(12) -0.1048(6) 0.3332(5) 0.032(2) Uani 1 1 d .
H32 H -0.5624 -0.0994 0.3367 0.039 Uiso 1 1 calc R
C33 C -0.3078(10) -0.0312(6) 0.3129(4) 0.0205(17) Uani 1 1 d .
C34 C -0.1309(11) -0.0419(6) 0.3076(4) 0.0224(18) Uani 1 1 d .
C35 C -0.0888(12) -0.1218(7) 0.3232(5) 0.031(2) Uani 1 1 d .
H35 H 0.0320 -0.1272 0.3201 0.038 Uiso 1 1 calc R
C36 C -0.2131(14) -0.1942(7) 0.3431(5) 0.043(3) Uani 1 1 d .
H36 H -0.1808 -0.2496 0.3536 0.051 Uiso 1 1 calc R
C37 C -0.3707(11) 0.0573(6) 0.3023(4) 0.0235(18) Uani 1 1 d .
C38 C 0.0081(10) 0.0284(6) 0.2771(4) 0.0194(17) Uani 1 1 d .
C39 C -0.5332(13) -0.3600(7) 0.3491(6) 0.041(2) Uani 1 1 d .
C40 C -0.5122(13) -0.4197(7) 0.2783(6) 0.044(2) Uani 1 1 d .
H40 H -0.4843 -0.3875 0.2424 0.053 Uiso 1 1 calc R
C41 C -0.5329(12) -0.5276(7) 0.2611(5) 0.037(2) Uani 1 1 d .
H41 H -0.5180 -0.5696 0.2131 0.045 Uiso 1 1 calc R
C42 C -0.5755(11) -0.5747(6) 0.3137(5) 0.0257(18) Uani 1 1 d .
C43 C -0.6003(11) -0.5130(6) 0.3826(4) 0.0287(19) Uani 1 1 d .
H43 H -0.6330 -0.5451 0.4183 0.034 Uiso 1 1 calc R
C44 C -0.5787(12) -0.4056(7) 0.4009(5) 0.036(2) Uani 1 1 d .
H44 H -0.5951 -0.3639 0.4488 0.043 Uiso 1 1 calc R
C45 C -0.6032(11) -0.6916(7) 0.2931(5) 0.032(2) Uani 1 1 d .
C46 C -0.4265(13) 0.2991(6) 0.0235(5) 0.031(2) Uani 1 1 d .
C47 C -0.3770(11) 0.2182(7) 0.0358(5) 0.031(2) Uani 1 1 d .
H47 H -0.2571 0.2125 0.0293 0.037 Uiso 1 1 calc R
C48 C -0.4996(11) 0.1449(6) 0.0574(4) 0.0208(17) Uani 1 1 d .
C49 C -0.6776(10) 0.1546(6) 0.0672(4) 0.0231(17) Uani 1 1 d .
C50 C -0.7278(12) 0.2350(7) 0.0528(5) 0.035(2) Uani 1 1 d .
H50 H -0.8484 0.2400 0.0580 0.042 Uiso 1 1 calc R
C51 C -0.6013(11) 0.3095(6) 0.0305(4) 0.030(2) Uani 1 1 d .
H51 H -0.6347 0.3650 0.0206 0.037 Uiso 1 1 calc R
C52 C -0.8075(11) 0.0825(6) 0.0974(4) 0.0288(19) Uani 1 1 d .
C53 C -0.4461(11) 0.0516(6) 0.0655(4) 0.0233(18) Uani 1 1 d .
C54 C -0.2898(12) 0.4720(7) 0.0190(5) 0.032(2) Uani 1 1 d .
C55 C -0.2986(12) 0.5312(7) 0.0922(5) 0.032(2) Uani 1 1 d .
H55 H -0.3188 0.4981 0.1279 0.038 Uiso 1 1 calc R
C56 C -0.2772(12) 0.6383(7) 0.1110(5) 0.035(2) Uani 1 1 d .
H56 H -0.2794 0.6801 0.1605 0.042 Uiso 1 1 calc R
C57 C -0.2528(11) 0.6858(6) 0.0591(4) 0.0263(18) Uani 1 1 d .
C58 C -0.2457(12) 0.6265(6) -0.0146(5) 0.033(2) Uani 1 1 d .
H58 H -0.2278 0.6594 -0.0504 0.039 Uiso 1 1 calc R
C59 C -0.2658(13) 0.5176(7) -0.0335(5) 0.039(2) Uani 1 1 d .
H59 H -0.2627 0.4754 -0.0829 0.047 Uiso 1 1 calc R
C60 C -0.2374(12) 0.8024(7) 0.0791(5) 0.035(2) Uani 1 1 d .
C61 C -0.3197(12) 0.1115(8) 0.6222(6) 0.048(3) Uani 1 1 d .
C62 C -0.2859(16) 0.2198(8) 0.6410(6) 0.056(3) Uani 1 1 d .
H62 H -0.2946 0.2629 0.6895 0.067 Uiso 1 1 calc R
C63 C -0.2396(13) 0.2646(7) 0.5886(5) 0.042(2) Uani 1 1 d .
H63 H -0.2263 0.3385 0.6016 0.051 Uiso 1 1 calc R
C64 C -0.2400(13) 0.1071(7) 0.5041(5) 0.040(2) Uani 1 1 d .
H64 H -0.2207 0.0668 0.4563 0.048 Uiso 1 1 calc R
C65 C -0.2939(15) 0.0543(8) 0.5503(6) 0.056(3) Uani 1 1 d .
H65 H -0.3142 -0.0205 0.5346 0.067 Uiso 1 1 calc R
C66 C -0.5136(16) -0.0369(14) 0.7337(8) 0.075(4) Uani 1 1 d .
C67 C -0.5142(14) 0.0289(9) 0.8038(8) 0.064(3) Uani 1 1 d .
H67 H -0.4593 0.1034 0.8198 0.077 Uiso 1 1 calc R
C68 C -0.5993(14) -0.0202(9) 0.8489(6) 0.055(3) Uani 1 1 d .
H68 H -0.6038 0.0229 0.8979 0.066 Uiso 1 1 calc R
C69 C -0.6651(15) -0.1831(10) 0.7621(6) 0.070(3) Uani 1 1 d .
H69 H -0.7143 -0.2579 0.7479 0.084 Uiso 1 1 calc R
C70 C -0.5868(16) -0.1425(14) 0.7123(7) 0.086(5) Uani 1 1 d .
H70 H -0.5837 -0.1873 0.6637 0.103 Uiso 1 1 calc R
C71 C -0.0189(13) 0.4682(9) 0.2573(6) 0.047(3) Uani 1 1 d .
C72 C -0.0416(13) 0.5243(8) 0.3280(6) 0.049(3) Uani 1 1 d .
H72 H -0.0201 0.5992 0.3441 0.059 Uiso 1 1 calc R
C73 C -0.0957(12) 0.4700(7) 0.3748(5) 0.040(2) Uani 1 1 d .
H73 H -0.1150 0.5089 0.4229 0.048 Uiso 1 1 calc R
C74 C -0.1054(14) 0.3128(8) 0.2859(5) 0.046(2) Uani 1 1 d .
H74 H -0.1323 0.2376 0.2697 0.055 Uiso 1 1 calc R
C75 C -0.0509(15) 0.3639(9) 0.2376(6) 0.057(3) Uani 1 1 d .
H75 H -0.0357 0.3238 0.1891 0.068 Uiso 1 1 calc R
C76 C 0.1603(15) 0.6282(12) 0.1536(7) 0.070(4) Uani 1 1 d .
C77 C 0.2208(17) 0.7334(12) 0.1751(7) 0.085(5) Uani 1 1 d .
H77 H 0.2109 0.7751 0.2238 0.102 Uiso 1 1 calc R
C78 C 0.2965(15) 0.7824(9) 0.1286(5) 0.063(3) Uani 1 1 d .
H78 H 0.3398 0.8578 0.1469 0.076 Uiso 1 1 calc R
C79 C 0.2566(13) 0.6267(7) 0.0340(6) 0.047(2) Uani 1 1 d .
H79 H 0.2675 0.5883 -0.0154 0.056 Uiso 1 1 calc R
C80 C 0.1792(13) 0.5711(8) 0.0800(6) 0.057(3) Uani 1 1 d .
H80 H 0.1398 0.4957 0.0617 0.069 Uiso 1 1 calc R
H29A H 0.1061 0.2086 0.4427 0.069 Uiso 1 1 d R
H29B H 0.0904 0.2151 0.3745 0.069 Uiso 1 1 d R
H30A H -0.4466 0.3786 0.4907 0.069 Uiso 1 1 d R
H30B H -0.4805 0.2968 0.4246 0.069 Uiso 1 1 d R
H31A H 0.5644 0.7509 -0.1097 0.069 Uiso 1 1 d R
H31B H 0.4528 0.6488 -0.1366 0.069 Uiso 1 1 d R
H32A H 0.1625 0.8143 -0.0980 0.069 Uiso 1 1 d R
H32B H 0.0876 0.7851 -0.0419 0.069 Uiso 1 1 d R
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'
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
O3 Zn1 O6 123.0(3) . 1_545
O3 Zn1 O2 93.3(2) . 1_655
O6 Zn1 O2 132.6(2) 1_545 1_655
O3 Zn1 O9 108.1(2) . 1_655
O6 Zn1 O9 93.4(2) 1_545 1_655
O2 Zn1 O9 103.9(2) 1_655 1_655
C7 O1 Zn4 123.1(5) . .
C63 N1 C64 115.0(7) . .
C63 N1 Zn2 120.5(6) . .
C64 N1 Zn2 123.7(6) . .
C2 C1 O7 123.3(9) . .
C2 C1 C6 120.0(8) . .
O7 C1 C6 116.5(8) . .
O30 Zn2 O29 178.8(3) . .
O30 Zn2 O4 90.7(2) . .
O29 Zn2 O4 90.0(2) . .
O30 Zn2 N1 92.5(2) . .
O29 Zn2 N1 88.5(2) . .
O4 Zn2 N1 87.9(2) . .
O30 Zn2 O15 88.0(2) . .
O29 Zn2 O15 91.3(2) . .
O4 Zn2 O15 178.5(3) . .
N1 Zn2 O15 92.9(2) . .
O30 Zn2 N5 87.9(2) . .
O29 Zn2 N5 91.1(2) . .
O4 Zn2 N5 92.4(2) . .
N1 Zn2 N5 179.4(3) . .
O15 Zn2 N5 86.8(2) . .
C7 O2 Zn1 118.1(5) . 1_455
C69 N2 C68 117.3(10) . .
C1 C2 C3 118.4(9) . .
O25 Zn3 O23 91.8(2) 1_455 .
O25 Zn3 O26 135.0(3) 1_455 1_445
O23 Zn3 O26 123.4(3) . 1_445
O25 Zn3 O18 107.8(2) 1_455 1_455
O23 Zn3 O18 102.3(2) . 1_455
O26 Zn3 O18 92.4(2) 1_445 1_455
O25 Zn3 O27 94.0(2) 1_455 1_445
O23 Zn3 O27 98.4(2) . 1_445
O26 Zn3 O27 57.1(2) 1_445 1_445
O18 Zn3 O27 149.21(18) 1_455 1_445
O25 Zn3 C60 117.2(3) 1_455 1_445
O23 Zn3 C60 112.3(3) . 1_445
O26 Zn3 C60 28.3(3) 1_445 1_445
O18 Zn3 C60 120.7(3) 1_455 1_445
O27 Zn3 C60 28.8(2) 1_445 1_445
C8 O3 Zn1 123.7(5) . .
N4 N3 C61 97.6(12) . .
C4 C3 C2 122.5(8) . .
O10 Zn4 O13 124.6(3) 1_655 1_665
O10 Zn4 O8 89.3(2) 1_655 .
O13 Zn4 O8 138.5(2) 1_665 .
O10 Zn4 O1 108.2(2) 1_655 .
O13 Zn4 O1 92.8(2) 1_665 .
O8 Zn4 O1 98.4(2) . .
O10 Zn4 O12 121.7(2) 1_655 1_665
O13 Zn4 O12 57.9(2) 1_665 1_665
O8 Zn4 O12 85.2(2) . 1_665
O1 Zn4 O12 130.0(2) . 1_665
O10 Zn4 C30 129.6(3) 1_655 1_665
O13 Zn4 C30 28.9(2) 1_665 1_665
O8 Zn4 C30 112.1(3) . 1_665
O1 Zn4 C30 112.6(2) . 1_665
O12 Zn4 C30 29.0(2) 1_665 1_665
C8 O4 Zn2 157.4(5) . .
N3 N4 C66 96.8(11) . .
C3 C4 C5 117.6(7) . .
C3 C4 C7 119.7(7) . .
C5 C4 C7 122.5(7) . .
O16 Zn5 O17 92.7(2) . 1_455
O16 Zn5 O22 102.1(2) . .
O17 Zn5 O22 100.9(2) 1_455 .
O16 Zn5 O20 123.9(3) . 1_565
O17 Zn5 O20 137.0(2) 1_455 1_565
O22 Zn5 O20 93.1(2) . 1_565
O16 Zn5 O19 119.3(2) . 1_565
O17 Zn5 O19 85.2(2) 1_455 1_565
O22 Zn5 O19 137.9(2) . 1_565
O20 Zn5 O19 58.7(2) 1_565 1_565
O16 Zn5 C45 127.9(3) . 1_565
O17 Zn5 C45 111.5(2) 1_455 1_565
O22 Zn5 C45 116.5(3) . 1_565
O20 Zn5 C45 29.3(3) 1_565 1_565
O19 Zn5 C45 29.5(2) 1_565 1_565
C73 N5 C74 116.8(8) . .
C73 N5 Zn2 121.2(6) . .
C74 N5 Zn2 121.9(6) . .
C6 C5 C4 119.0(8) . .
C6 C5 C8 115.9(8) . .
C4 C5 C8 125.1(7) . .
O24 Zn6 O31 127.4(3) 1_665 .
O24 Zn6 N6 123.1(3) 1_665 .
O31 Zn6 N6 109.4(3) . .
O24 Zn6 O32 87.4(2) 1_665 .
O31 Zn6 O32 87.3(2) . .
N6 Zn6 O32 94.0(2) . .
O24 Zn6 O27 87.3(2) 1_665 1_655
O31 Zn6 O27 89.2(2) . 1_655
N6 Zn6 O27 96.1(2) . 1_655
O32 Zn6 O27 169.9(2) . 1_655
C15 O6 Zn1 106.9(5) . 1_565
C79 N6 C78 118.0(8) . .
C79 N6 Zn6 120.1(6) . .
C78 N6 Zn6 121.8(6) . .
C5 C6 C1 122.4(8) . .
C1 O7 C9 119.7(7) . .
N8 N7 C71 92.2(13) . .
O2 C7 O1 123.6(7) . .
O2 C7 C4 117.6(7) . .
O1 C7 C4 118.9(7) . .
C22 O8 Zn4 121.8(5) . .
N7 N8 C76 93.2(12) . .
O4 C8 O3 124.0(7) . .
O4 C8 C5 121.1(7) . .
O3 C8 C5 114.6(7) . .
C22 O9 Zn1 119.6(5) . 1_455
C14 C9 C10 121.7(8) . .
C14 C9 O7 122.2(9) . .
C10 C9 O7 115.9(8) . .
C23 O10 Zn4 119.5(5) . 1_455
C9 C10 C11 120.2(8) . .
C10 C11 C12 118.8(8) . .
C30 O12 Zn4 81.5(4) . 1_445
C13 C12 C11 119.7(8) . .
C13 C12 C15 121.1(7) . .
C11 C12 C15 119.2(7) . .
C30 O13 Zn4 101.4(5) . 1_445
C12 C13 C14 120.4(8) . .
C16 O14 C24 119.2(7) . .
C9 C14 C13 119.2(8) . .
C37 O15 Zn2 158.4(6) . .
O6 C15 O5 122.0(8) . .
O6 C15 C12 118.4(7) . .
O5 C15 C12 119.6(7) . .
C37 O16 Zn5 121.3(5) . .
O14 C16 C21 122.6(8) . .
O14 C16 C17 117.6(8) . .
C21 C16 C17 119.8(8) . .
C38 O17 Zn5 117.4(5) . 1_655
C18 C17 C16 120.0(8) . .
C38 O18 Zn3 119.7(5) . 1_655
C17 C18 C19 121.3(7) . .
C17 C18 C23 116.3(7) . .
C19 C18 C23 122.4(7) . .
C45 O19 Zn5 82.1(5) . 1_545
C18 C19 C20 117.9(7) . .
C18 C19 C22 123.4(7) . .
C20 C19 C22 118.4(7) . .
C45 O20 Zn5 98.7(6) . 1_545
C21 C20 C19 121.6(8) . .
C31 O21 C39 119.1(7) . .
C20 C21 C16 119.5(8) . .
C52 O22 Zn5 123.6(5) . .
O8 C22 O9 123.3(7) . .
O8 C22 C19 117.0(7) . .
O9 C22 C19 119.7(7) . .
C52 O23 Zn3 118.4(5) . .
O11 C23 O10 126.4(8) . .
O11 C23 C18 119.2(8) . .
O10 C23 C18 114.1(7) . .
C53 O24 Zn6 146.0(6) . 1_445
C25 C24 O14 123.3(8) . .
C25 C24 C29 120.4(8) . .
O14 C24 C29 115.9(7) . .
C53 O25 Zn3 132.0(5) . 1_655
C24 C25 C26 120.6(8) . .
C60 O26 Zn3 102.5(6) . 1_665
C25 C26 C27 119.3(7) . .
C60 O27 Zn6 127.9(5) . 1_455
C60 O27 Zn3 79.0(5) . 1_665
Zn6 O27 Zn3 116.9(2) 1_455 1_665
C28 C27 C26 118.4(8) . .
C28 C27 C30 120.8(7) . .
C26 C27 C30 120.8(7) . .
C54 O28 C46 118.7(6) . .
C29 C28 C27 122.0(8) . .
C28 C29 C24 119.1(8) . .
O12 C30 O13 119.1(7) . .
O12 C30 C27 121.0(7) . .
O13 C30 C27 119.8(7) . .
O12 C30 Zn4 69.5(4) . 1_445
O13 C30 Zn4 49.7(4) . 1_445
C27 C30 Zn4 168.7(6) . 1_445
C32 C31 O21 115.2(8) . .
C32 C31 C36 121.9(8) . .
O21 C31 C36 122.8(9) . .
C31 C32 C33 118.0(8) . .
C34 C33 C32 119.6(7) . .
C34 C33 C37 125.8(7) . .
C32 C33 C37 114.5(7) . .
C35 C34 C33 119.9(7) . .
C35 C34 C38 119.7(7) . .
C33 C34 C38 120.0(7) . .
C36 C35 C34 122.4(8) . .
C35 C36 C31 118.1(9) . .
O16 C37 O15 124.6(7) . .
O16 C37 C33 115.2(7) . .
O15 C37 C33 119.9(7) . .
O17 C38 O18 124.1(7) . .
O17 C38 C34 116.7(7) . .
O18 C38 C34 119.2(7) . .
C44 C39 C40 121.6(8) . .
C44 C39 O21 115.8(8) . .
C40 C39 O21 122.3(8) . .
C39 C40 C41 118.6(8) . .
C42 C41 C40 120.5(8) . .
C43 C42 C41 118.9(8) . .
C43 C42 C45 121.6(8) . .
C41 C42 C45 119.4(7) . .
C42 C43 C44 121.4(8) . .
C39 C44 C43 119.0(8) . .
O20 C45 O19 120.4(8) . .
O20 C45 C42 119.7(8) . .
O19 C45 C42 119.9(7) . .
O20 C45 Zn5 52.0(4) . 1_545
O19 C45 Zn5 68.4(4) . 1_545
C42 C45 Zn5 171.5(6) . 1_545
C47 C46 C51 121.9(8) . .
C47 C46 O28 116.3(8) . .
C51 C46 O28 121.6(7) . .
C46 C47 C48 120.6(8) . .
C47 C48 C49 119.1(7) . .
C47 C48 C53 119.7(7) . .
C49 C48 C53 121.1(7) . .
C50 C49 C48 119.9(7) . .
C50 C49 C52 119.9(7) . .
C48 C49 C52 120.1(7) . .
C49 C50 C51 120.6(8) . .
C46 C51 C50 117.9(7) . .
O22 C52 O23 123.6(8) . .
O22 C52 C49 121.5(7) . .
O23 C52 C49 114.8(7) . .
O24 C53 O25 127.8(7) . .
O24 C53 C48 116.9(7) . .
O25 C53 C48 115.2(7) . .
C59 C54 O28 117.1(8) . .
C59 C54 C55 121.8(8) . .
O28 C54 C55 121.1(8) . .
C56 C55 C54 118.3(8) . .
C55 C56 C57 120.9(8) . .
C56 C57 C58 120.9(8) . .
C56 C57 C60 121.0(7) . .
C58 C57 C60 118.1(7) . .
C59 C58 C57 118.1(8) . .
C54 C59 C58 120.0(8) . .
O26 C60 O27 121.2(8) . .
O26 C60 C57 117.9(8) . .
O27 C60 C57 120.9(8) . .
O26 C60 Zn3 49.2(4) . 1_665
O27 C60 Zn3 72.1(5) . 1_665
C57 C60 Zn3 166.3(7) . 1_665
C62 C61 C65 116.9(9) . .
C62 C61 N3 107.7(9) . .
C65 C61 N3 135.3(9) . .
C63 C62 C61 119.0(9) . .
N1 C63 C62 124.7(9) . .
N1 C64 C65 125.1(9) . .
C64 C65 C61 119.1(9) . .
C70 C66 C67 121.9(11) . .
C70 C66 N4 108.9(13) . .
C67 C66 N4 129.2(13) . .
C68 C67 C66 115.1(11) . .
N2 C68 C67 124.8(11) . .
N2 C69 C70 122.9(13) . .
C66 C70 C69 117.9(13) . .
C75 C71 C72 118.2(9) . .
C75 C71 N7 109.3(9) . .
C72 C71 N7 132.3(9) . .
C73 C72 C71 118.8(9) . .
N5 C73 C72 123.4(9) . .
N5 C74 C75 121.5(9) . .
C71 C75 C74 121.1(10) . .
C77 C76 C80 116.2(9) . .
C77 C76 N8 112.2(11) . .
C80 C76 N8 131.6(12) . .
C76 C77 C78 121.2(12) . .
N6 C78 C77 123.9(11) . .
N6 C79 C80 120.6(9) . .
C79 C80 C76 119.9(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.931(5) .
Zn1 O6 1.985(6) 1_545
Zn1 O2 1.984(5) 1_655
Zn1 O9 2.010(5) 1_655
O1 C7 1.252(9) .
O1 Zn4 2.053(6) .
N1 C63 1.341(10) .
N1 C64 1.336(10) .
N1 Zn2 2.169(7) .
C1 C2 1.364(12) .
C1 O7 1.383(10) .
C1 C6 1.372(12) .
Zn2 O30 2.040(5) .
Zn2 O29 2.054(5) .
Zn2 O4 2.155(6) .
Zn2 O15 2.193(6) .
Zn2 N5 2.229(6) .
O2 C7 1.255(9) .
O2 Zn1 1.984(5) 1_455
N2 C69 1.318(13) .
N2 C68 1.319(12) .
C2 C3 1.390(12) .
Zn3 O25 1.946(6) 1_455
Zn3 O23 1.975(5) .
Zn3 O26 1.989(6) 1_445
Zn3 O18 2.027(5) 1_455
Zn3 O27 2.486(5) 1_445
Zn3 C60 2.565(9) 1_445
O3 C8 1.294(9) .
N3 N4 1.114(13) .
N3 C61 1.632(13) .
C3 C4 1.388(11) .
Zn4 O10 1.962(5) 1_655
Zn4 O13 1.990(6) 1_665
Zn4 O8 2.004(5) .
Zn4 O12 2.423(5) 1_665
Zn4 C30 2.558(8) 1_665
O4 C8 1.224(9) .
N4 C66 1.618(16) .
C4 C5 1.402(11) .
C4 C7 1.493(11) .
Zn5 O16 1.954(6) .
Zn5 O17 1.995(5) 1_455
Zn5 O22 2.012(6) .
Zn5 O20 2.025(6) 1_565
Zn5 O19 2.384(6) 1_565
Zn5 C45 2.539(8) 1_565
O5 C15 1.260(9) .
N5 C73 1.312(10) .
N5 C74 1.357(11) .
C5 C6 1.368(11) .
C5 C8 1.501(11) .
Zn6 O24 1.961(6) 1_665
Zn6 O31 1.974(5) .
Zn6 N6 2.057(6) .
Zn6 O32 2.089(5) .
Zn6 O27 2.140(5) 1_655
O6 C15 1.251(9) .
O6 Zn1 1.985(6) 1_565
N6 C79 1.316(11) .
N6 C78 1.335(11) .
O7 C9 1.395(10) .
N7 N8 1.060(14) .
N7 C71 1.676(16) .
O8 C22 1.269(9) .
N8 C76 1.637(16) .
O9 C22 1.276(9) .
O9 Zn1 2.010(5) 1_455
C9 C14 1.360(12) .
C9 C10 1.366(13) .
O10 C23 1.257(10) .
O10 Zn4 1.962(5) 1_455
C10 C11 1.391(12) .
O11 C23 1.246(9) .
C11 C12 1.402(11) .
O12 C30 1.255(9) .
O12 Zn4 2.423(5) 1_445
C12 C13 1.384(11) .
C12 C15 1.489(11) .
O13 C30 1.260(9) .
O13 Zn4 1.990(6) 1_445
C13 C14 1.389(11) .
O14 C16 1.358(10) .
O14 C24 1.390(10) .
O15 C37 1.258(9) .
O16 C37 1.242(10) .
C16 C21 1.384(12) .
C16 C17 1.408(11) .
O17 C38 1.264(9) .
O17 Zn5 1.995(5) 1_655
C17 C18 1.375(11) .
O18 C38 1.272(9) .
O18 Zn3 2.027(5) 1_655
C18 C19 1.396(11) .
C18 C23 1.524(11) .
O19 C45 1.261(10) .
O19 Zn5 2.384(6) 1_545
C19 C20 1.403(11) .
C19 C22 1.478(11) .
O20 C45 1.255(10) .
O20 Zn5 2.025(6) 1_545
C20 C21 1.389(12) .
O21 C31 1.384(10) .
O21 C39 1.406(10) .
O22 C52 1.236(10) .
O23 C52 1.280(10) .
O24 C53 1.218(9) .
O24 Zn6 1.961(6) 1_445
C24 C25 1.373(12) .
C24 C29 1.386(11) .
O25 C53 1.266(10) .
O25 Zn3 1.946(6) 1_655
C25 C26 1.381(11) .
O26 C60 1.245(10) .
O26 Zn3 1.989(6) 1_665
C26 C27 1.404(10) .
O27 C60 1.259(10) .
O27 Zn6 2.140(5) 1_455
O27 Zn3 2.486(5) 1_665
C27 C28 1.388(11) .
C27 C30 1.478(11) .
O28 C54 1.393(10) .
O28 C46 1.389(10) .
C28 C29 1.358(12) .
C30 Zn4 2.558(8) 1_445
C31 C32 1.380(12) .
C31 C36 1.413(13) .
C32 C33 1.411(11) .
C33 C34 1.405(10) .
C33 C37 1.508(10) .
C34 C35 1.360(11) .
C34 C38 1.519(10) .
C35 C36 1.358(12) .
C39 C44 1.368(12) .
C39 C40 1.390(13) .
C40 C41 1.388(12) .
C41 C42 1.393(11) .
C42 C43 1.378(11) .
C42 C45 1.495(11) .
C43 C44 1.379(11) .
C45 Zn5 2.539(8) 1_545
C46 C47 1.369(11) .
C46 C51 1.389(11) .
C47 C48 1.379(11) .
C48 C49 1.416(11) .
C48 C53 1.515(10) .
C49 C50 1.383(11) .
C49 C52 1.494(11) .
C50 C51 1.411(11) .
C54 C59 1.368(12) .
C54 C55 1.402(12) .
C55 C56 1.374(11) .
C56 C57 1.374(11) .
C57 C58 1.408(11) .
C57 C60 1.508(11) .
C58 C59 1.399(12) .
C60 Zn3 2.565(9) 1_665
C61 C62 1.379(14) .
C61 C65 1.407(14) .
C62 C63 1.372(12) .
C64 C65 1.350(12) .
C66 C70 1.34(2) .
C66 C67 1.370(18) .
C67 C68 1.361(13) .
C69 C70 1.353(16) .
C71 C75 1.324(14) .
C71 C72 1.378(14) .
C72 C73 1.374(12) .
C74 C75 1.369(12) .
C76 C77 1.329(18) .
C76 C80 1.420(16) .
C77 C78 1.358(14) .
C79 C80 1.412(11) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O31 H31A O12 0.86 2.09 2.648(8) 121.5 1_764
O31 H31B O9 0.86 2.21 3.048(8) 164.0 1_654
O32 H32A N2 0.86 2.14 2.809(9) 134.1 1_664
