#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:33:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179535 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/04/4500471.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_4500471
loop_
_publ_author_name
'Ling, Yun'
'Chen, Zhenxia'
'Zheng, Hua'
'Zhou, Yaming'
'Weng, Linhong'
'Zhao, Dongyuan'
_publ_section_title
;
 Two Novel Zinc(II) Metal--Organic Frameworks Based on
 Triazole-Carboxylate Shared Paddle-Wheel Units: Synthesis, Structure, and
 Gas Adsorption
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2811
_journal_paper_doi               10.1021/cg101569a
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C48 H39 N9 O27 Zn6'
_chemical_formula_weight         1566.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 116.046(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.379(8)
_cell_length_b                   14.639(6)
_cell_length_c                   19.484(7)
_cell_measurement_reflns_used    2591
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.22
_cell_measurement_theta_min      2.33
_cell_volume                     4966(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.1429
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17517
_diffrn_reflns_theta_full        23.40
_diffrn_reflns_theta_max         23.40
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    1.482
_exptl_absorpt_correction_T_max  0.7975
_exptl_absorpt_correction_T_min  0.7364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.737
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.259
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         10727
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0797
_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)+(0.1520P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2406
_refine_ls_wR_factor_ref         0.2613
_reflns_number_gt                7315
_reflns_number_total             10727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101569a_si_001.cif
_cod_data_source_block           2
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4500471
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
O11 O 0.0329(7) 0.4036(10) 0.1358(7) 0.047(3) Uani 1 1 d .
C17 C 0.1010(11) 0.4168(15) 0.1802(11) 0.041(5) Uani 1 1 d .
C16 C 0.1583(10) 0.3994(14) 0.1440(9) 0.038(5) Uani 1 1 d .
C15 C 0.1286(10) 0.3826(13) 0.0674(9) 0.038(5) Uani 1 1 d .
H15 H 0.0761 0.3846 0.0359 0.046 Uiso 1 1 calc R
C13 C 0.1807(11) 0.3629(13) 0.0401(9) 0.041(5) Uani 1 1 d .
C12 C 0.2578(9) 0.3594(12) 0.0843(9) 0.032(4) Uani 1 1 d .
H12 H 0.2909 0.3452 0.0628 0.038 Uiso 1 1 calc R
C11 C 0.2857(10) 0.3766(12) 0.1596(10) 0.035(4) Uani 1 1 d .
C10 C 0.3685(11) 0.3769(13) 0.2081(11) 0.043(5) Uani 1 1 d .
O7 O 0.3919(7) 0.3962(9) 0.2812(6) 0.046(3) Uani 1 1 d .
Zn5 Zn 0.58594(12) -0.23192(13) 0.24857(11) 0.0334(5) Uani 1 1 d .
Zn2 Zn 0.48916(12) 0.42923(13) 0.36575(11) 0.0320(5) Uani 1 1 d .
N9 N 0.9713(8) -0.4545(9) 0.2259(8) 0.029(3) Uani 1 1 d .
C46 C 0.9842(11) -0.4244(11) 0.2921(10) 0.035(4) Uani 1 1 d .
C47 C 0.9332(15) -0.3899(13) 0.1786(12) 0.057(7) Uani 1 1 d .
N8 N 0.9268(8) -0.3138(10) 0.2164(8) 0.034(4) Uani 1 1 d .
N7 N 0.9574(9) -0.3393(10) 0.2906(7) 0.033(4) Uani 1 1 d .
Zn1 Zn 0.52562(11) 0.36271(13) 0.21898(11) 0.0300(5) Uani 1 1 d .
Zn6 Zn 0.96783(11) 0.41305(13) 0.18855(11) 0.0307(5) Uani 1 1 d .
Zn3 Zn 0.86544(11) -0.20170(13) 0.17992(10) 0.0293(5) Uani 1 1 d .
Zn4 Zn 0.93101(12) -0.26420(13) 0.35888(10) 0.0339(5) Uani 1 1 d .
C37 C 0.5863(16) 0.5657(14) 0.1701(12) 0.066(8) Uani 1 1 d .
H37A H 0.5569 0.6126 0.1350 0.100 Uiso 1 1 calc R
H37B H 0.5735 0.5074 0.1451 0.100 Uiso 1 1 calc R
H37C H 0.6401 0.5774 0.1872 0.100 Uiso 1 1 calc R
C38 C 0.5693(12) 0.5653(13) 0.2335(10) 0.041(5) Uani 1 1 d .
C39 C 0.5543(11) 0.6046(12) 0.3321(10) 0.038(5) Uani 1 1 d .
C40 C 0.548(2) 0.6644(17) 0.3890(14) 0.100(12) Uani 1 1 d .
H40A H 0.5335 0.7247 0.3681 0.150 Uiso 1 1 calc R
H40B H 0.5960 0.6668 0.4337 0.150 Uiso 1 1 calc R
H40C H 0.5090 0.6409 0.4025 0.150 Uiso 1 1 calc R
C48 C 0.9044(14) -0.3885(14) 0.0914(10) 0.061(7) Uani 1 1 d .
H48A H 0.9440 -0.4112 0.0789 0.091 Uiso 1 1 calc R
H48B H 0.8917 -0.3270 0.0730 0.091 Uiso 1 1 calc R
H48C H 0.8597 -0.4265 0.0678 0.091 Uiso 1 1 calc R
C45 C 1.0253(14) -0.4773(14) 0.3643(11) 0.062(7) Uani 1 1 d .
H45A H 0.9968 -0.5317 0.3624 0.093 Uiso 1 1 calc R
H45B H 1.0300 -0.4405 0.4070 0.093 Uiso 1 1 calc R
H45C H 1.0755 -0.4938 0.3701 0.093 Uiso 1 1 calc R
C44 C 0.6616(11) -0.1897(19) 0.1185(10) 0.065(7) Uani 1 1 d .
H44A H 0.6293 -0.1397 0.1177 0.097 Uiso 1 1 calc R
H44B H 0.6305 -0.2424 0.0955 0.097 Uiso 1 1 calc R
H44C H 0.6900 -0.1734 0.0904 0.097 Uiso 1 1 calc R
C43 C 0.7171(11) -0.2114(13) 0.2002(10) 0.037(4) Uani 1 1 d .
C42 C 0.7583(11) -0.2549(13) 0.3121(9) 0.039(4) Uani 1 1 d .
C41 C 0.7594(12) -0.2823(18) 0.3857(10) 0.064(7) Uani 1 1 d .
H41A H 0.7705 -0.3464 0.3940 0.097 Uiso 1 1 calc R
H41B H 0.7101 -0.2701 0.3845 0.097 Uiso 1 1 calc R
H41C H 0.7982 -0.2482 0.4265 0.097 Uiso 1 1 calc R
C19 C 0.5571(11) 0.2509(13) 0.3555(11) 0.042(5) Uani 1 1 d .
C20 C 0.5700(9) 0.1579(12) 0.3859(10) 0.031(4) Uani 1 1 d .
C27 C 0.5782(11) 0.0904(12) 0.3412(10) 0.039(5) Uani 1 1 d .
H27 H 0.5798 0.1060 0.2957 0.046 Uiso 1 1 calc R
C25 C 0.5840(12) 0.0006(12) 0.3625(11) 0.039(5) Uani 1 1 d .
C26 C 0.5878(11) -0.0743(12) 0.3087(11) 0.042(5) Uani 1 1 d .
C24 C 0.5767(11) -0.0241(13) 0.4292(11) 0.043(5) Uani 1 1 d .
H24 H 0.5753 -0.0851 0.4420 0.052 Uiso 1 1 calc R
C22 C 0.5716(11) 0.0469(12) 0.4756(10) 0.036(4) Uani 1 1 d .
C23 C 0.5648(13) 0.0208(14) 0.5482(13) 0.050(6) Uani 1 1 d .
C21 C 0.5674(11) 0.1341(13) 0.4552(10) 0.040(5) Uani 1 1 d .
H21 H 0.5628 0.1795 0.4864 0.048 Uiso 1 1 calc R
C1 C 0.6080(12) 0.3401(12) 0.1471(12) 0.041(5) Uani 1 1 d .
C2 C 0.6345(10) 0.3323(12) 0.0855(9) 0.032(4) Uani 1 1 d .
C3 C 0.5847(12) 0.3137(14) 0.0124(11) 0.046(5) Uani 1 1 d .
H3 H 0.5344 0.2983 0.0016 0.056 Uiso 1 1 calc R
C4 C 0.6064(10) 0.3165(13) -0.0499(10) 0.036(4) Uani 1 1 d .
C5 C 0.5524(10) 0.2976(14) -0.1277(9) 0.036(4) Uani 1 1 d .
C6 C 0.6858(11) 0.3329(12) -0.0267(9) 0.036(4) Uani 1 1 d .
H6 H 0.7038 0.3331 -0.0638 0.044 Uiso 1 1 calc R
C7 C 0.7362(10) 0.3480(14) 0.0461(11) 0.046(5) Uani 1 1 d .
C9 C 0.7106(11) 0.3458(13) 0.1053(10) 0.042(5) Uani 1 1 d .
H9 H 0.7455 0.3535 0.1562 0.050 Uiso 1 1 calc R
C8 C 0.8193(11) 0.3677(14) 0.0707(12) 0.045(5) Uani 1 1 d .
C14 C 0.1474(13) 0.3412(14) -0.0467(10) 0.046(5) Uani 1 1 d .
C18 C 0.2353(9) 0.3964(12) 0.1900(9) 0.032(4) Uani 1 1 d .
H18 H 0.2539 0.4077 0.2420 0.039 Uiso 1 1 calc R
C32 C 0.9736(12) 0.2462(13) 0.2504(10) 0.042(5) Uani 1 1 d .
C31 C 0.9838(10) 0.1754(13) 0.3035(9) 0.034(4) Uani 1 1 d .
C30 C 0.9665(11) 0.0865(11) 0.2807(10) 0.037(5) Uani 1 1 d .
H30 H 0.9491 0.0722 0.2293 0.045 Uiso 1 1 calc R
C29 C 0.9742(11) 0.0165(12) 0.3324(10) 0.036(4) Uani 1 1 d .
C28 C 0.9502(10) -0.0790(12) 0.3048(10) 0.034(4) Uani 1 1 d .
C36 C 0.9992(12) 0.0391(12) 0.4071(9) 0.039(5) Uani 1 1 d .
H36 H 1.0044 -0.0065 0.4422 0.047 Uiso 1 1 calc R
C34 C 1.0170(11) 0.1265(13) 0.4317(9) 0.039(5) Uani 1 1 d .
C35 C 1.0427(14) 0.1454(14) 0.5141(11) 0.049(5) Uani 1 1 d .
C33 C 1.0081(11) 0.1932(13) 0.3799(10) 0.040(5) Uani 1 1 d .
H33 H 1.0188 0.2533 0.3968 0.048 Uiso 1 1 calc R
N1 N 0.5374(9) 0.5159(9) 0.3212(7) 0.031(4) Uani 1 1 d .
N2 N 0.5445(9) 0.4905(9) 0.2581(9) 0.036(4) Uani 1 1 d .
N3 N 0.5717(10) 0.6361(10) 0.2775(8) 0.042(4) Uani 1 1 d .
N5 N 0.7908(9) -0.2202(10) 0.2264(7) 0.034(4) Uani 1 1 d .
N4 N 0.8173(8) -0.2465(10) 0.2985(7) 0.028(3) Uani 1 1 d .
N6 N 0.6925(8) -0.2317(10) 0.2522(7) 0.033(3) Uani 1 1 d .
O14 O 0.5603(8) 0.2673(9) 0.2953(7) 0.049(4) Uani 1 1 d .
O13 O 0.5448(8) 0.3123(8) 0.3968(7) 0.047(3) Uani 1 1 d .
O18 O 0.5914(10) -0.0501(9) 0.2514(7) 0.061(4) Uani 1 1 d .
O17 O 0.5882(8) -0.1548(8) 0.3326(7) 0.044(3) Uani 1 1 d .
O15 O 0.5964(12) 0.0697(13) 0.6041(9) 0.089(6) Uani 1 1 d .
O16 O 0.5253(9) -0.0472(11) 0.5441(7) 0.062(4) Uani 1 1 d .
O2 O 0.6520(8) 0.3514(10) 0.2127(7) 0.056(4) Uani 1 1 d .
O1 O 0.5347(8) 0.3325(9) 0.1246(7) 0.048(4) Uani 1 1 d .
O3 O 0.4866(7) 0.2777(9) -0.1406(6) 0.041(3) Uani 1 1 d .
O4 O 0.5745(8) 0.3057(15) -0.1770(7) 0.083(6) Uani 1 1 d .
O5 O 0.8556(7) 0.4075(10) 0.1315(7) 0.049(3) Uani 1 1 d .
O6 O 0.8429(8) 0.3509(14) 0.0206(9) 0.085(6) Uani 1 1 d .
O12 O 0.1277(8) 0.4372(14) 0.2465(8) 0.079(6) Uani 1 1 d .
O8 O 0.4128(7) 0.3606(11) 0.1799(7) 0.051(4) Uani 1 1 d .
O9 O 0.1962(8) 0.3233(9) -0.0719(6) 0.045(3) Uani 1 1 d .
O10 O 0.0781(8) 0.3398(11) -0.0843(7) 0.057(4) Uani 1 1 d .
O23 O 0.9858(8) 0.3272(8) 0.2726(7) 0.044(3) Uani 1 1 d .
O24 O 0.9537(11) 0.2280(10) 0.1811(8) 0.073(5) Uani 1 1 d .
O22 O 1.0319(9) 0.2248(10) 0.5323(7) 0.058(4) Uani 1 1 d .
O21 O 1.0788(11) 0.0917(11) 0.5640(8) 0.075(5) Uani 1 1 d .
O19 O 0.9661(8) -0.1385(9) 0.3565(7) 0.053(4) Uani 1 1 d .
O20 O 0.9197(8) -0.0914(8) 0.2367(7) 0.046(3) Uani 1 1 d .
O29 O 0.308(3) 0.108(3) 0.084(3) 0.32(2) Uani 1 1 d U
O27 O 0.2248(17) 0.055(2) 0.8349(18) 0.194(13) Uani 1 1 d U
O26 O 0.188(3) 0.866(3) 0.611(3) 0.32(2) Uani 1 1 d U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
H H 0.0000 0.0000 '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
C17 O11 Zn6 111.1(11) . 1_455
O12 C17 O11 128.0(15) . .
O12 C17 C16 117.9(17) . .
O11 C17 C16 114.0(16) . .
C18 C16 C15 121.8(15) . .
C18 C16 C17 119.6(15) . .
C15 C16 C17 118.5(16) . .
C13 C15 C16 115.8(17) . .
C13 C15 H15 122.1 . .
C16 C15 H15 122.1 . .
C12 C13 C15 123.9(15) . .
C12 C13 C14 119.8(16) . .
C15 C13 C14 116.3(17) . .
C11 C12 C13 119.2(15) . .
C11 C12 H12 120.4 . .
C13 C12 H12 120.4 . .
C12 C11 C18 119.1(16) . .
C12 C11 C10 120.4(15) . .
C18 C11 C10 120.5(15) . .
O8 C10 O7 123.1(18) . .
O8 C10 C11 119.7(17) . .
O7 C10 C11 117.1(16) . .
C10 O7 Zn2 135.5(12) . .
O3 Zn5 O17 126.5(5) 2_645 .
O3 Zn5 N6 106.0(5) 2_645 .
O17 Zn5 N6 108.5(6) . .
O3 Zn5 N3 104.0(6) 2_645 1_545
O17 Zn5 N3 105.4(5) . 1_545
N6 Zn5 N3 104.3(6) . 1_545
O16 Zn2 O7 110.1(6) 2_656 .
O16 Zn2 O13 98.9(6) 2_656 .
O7 Zn2 O13 103.9(6) . .
O16 Zn2 N1 124.6(6) 2_656 .
O7 Zn2 N1 104.8(6) . .
O13 Zn2 N1 112.9(6) . .
C46 N9 C47 105.2(15) . .
C46 N9 Zn6 129.8(11) . 1_545
C47 N9 Zn6 120.9(13) . 1_545
N9 C46 N7 113.2(15) . .
N9 C46 C45 124.0(16) . .
N7 C46 C45 122.8(15) . .
N9 C47 N8 111.6(17) . .
N9 C47 C48 127.5(17) . .
N8 C47 C48 120.5(18) . .
N7 N8 C47 104.4(15) . .
N7 N8 Zn3 121.9(10) . .
C47 N8 Zn3 131.9(14) . .
C46 N7 N8 105.2(13) . .
C46 N7 Zn4 135.9(12) . .
N8 N7 Zn4 116.7(10) . .
O14 Zn1 O1 114.4(5) . .
O14 Zn1 O8 103.7(6) . .
O1 Zn1 O8 100.0(5) . .
O14 Zn1 N2 116.1(6) . .
O1 Zn1 N2 119.4(6) . .
O8 Zn1 N2 98.5(6) . .
O11 Zn6 O5 120.8(5) 1_655 .
O11 Zn6 O23 118.3(6) 1_655 .
O5 Zn6 O23 101.0(6) . .
O11 Zn6 N9 108.9(6) 1_655 1_565
O5 Zn6 N9 95.5(6) . 1_565
O23 Zn6 N9 109.9(5) . 1_565
O9 Zn3 N8 122.3(6) 2_645 .
O9 Zn3 O20 112.0(5) 2_645 .
N8 Zn3 O20 113.0(6) . .
O9 Zn3 N5 106.7(6) 2_645 .
N8 Zn3 N5 99.4(6) . .
O20 Zn3 N5 99.6(5) . .
O9 Zn3 C14 28.5(6) 2_645 2_645
N8 Zn3 C14 110.1(6) . 2_645
O20 Zn3 C14 99.1(6) . 2_645
N5 Zn3 C14 135.1(7) . 2_645
O22 Zn4 N7 128.2(6) 2_746 .
O22 Zn4 O19 98.0(6) 2_746 .
N7 Zn4 O19 108.2(6) . .
O22 Zn4 N4 116.1(6) 2_746 .
N7 Zn4 N4 102.8(6) . .
O19 Zn4 N4 99.6(6) . .
C38 C37 H37A 109.5 . .
C38 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C38 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N3 C38 N2 108.4(16) . .
N3 C38 C37 127.2(18) . .
N2 C38 C37 124.4(17) . .
N3 C39 N1 110.0(15) . .
N3 C39 C40 122.4(17) . .
N1 C39 C40 127.3(16) . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C46 C45 H45A 109.5 . .
C46 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C46 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N5 C43 N6 112.3(15) . .
N5 C43 C44 125.8(14) . .
N6 C43 C44 121.6(16) . .
N4 C42 N6 112.8(14) . .
N4 C42 C41 126.1(17) . .
N6 C42 C41 121.0(16) . .
C42 C41 H41A 109.5 . .
C42 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C42 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
O14 C19 O13 123.9(17) . .
O14 C19 C20 119.9(16) . .
O13 C19 C20 116.1(15) . .
C27 C20 C21 119.4(16) . .
C27 C20 C19 117.5(15) . .
C21 C20 C19 122.9(16) . .
C25 C27 C20 121.2(15) . .
C25 C27 H27 119.4 . .
C20 C27 H27 119.4 . .
C27 C25 C24 119.7(16) . .
C27 C25 C26 120.0(15) . .
C24 C25 C26 119.8(16) . .
O18 C26 O17 128.5(16) . .
O18 C26 C25 117.5(16) . .
O17 C26 C25 114.0(15) . .
C22 C24 C25 117.7(16) . .
C22 C24 H24 121.2 . .
C25 C24 H24 121.2 . .
C21 C22 C24 121.9(15) . .
C21 C22 C23 119.9(16) . .
C24 C22 C23 118.0(16) . .
O15 C23 O16 125.7(18) . .
O15 C23 C22 117.9(19) . .
O16 C23 C22 116(2) . .
C22 C21 C20 119.9(17) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
O2 C1 O1 122.5(16) . .
O2 C1 C2 122.0(19) . .
O1 C1 C2 115.5(18) . .
C3 C2 C9 120.5(15) . .
C3 C2 C1 121.4(17) . .
C9 C2 C1 118.0(17) . .
C2 C3 C4 122.8(17) . .
C2 C3 H3 118.6 . .
C4 C3 H3 118.6 . .
C6 C4 C5 123.6(14) . .
C6 C4 C3 114.2(16) . .
C5 C4 C3 122.1(15) . .
O4 C5 O3 124.0(16) . .
O4 C5 C4 117.8(16) . .
O3 C5 C4 118.2(14) . .
C7 C6 C4 123.3(15) . .
C7 C6 H6 118.4 . .
C4 C6 H6 118.4 . .
C6 C7 C9 119.8(17) . .
C6 C7 C8 123.6(16) . .
C9 C7 C8 116.7(17) . .
C2 C9 C7 119.1(17) . .
C2 C9 H9 120.5 . .
C7 C9 H9 120.5 . .
O5 C8 O6 126.0(17) . .
O5 C8 C7 118.8(16) . .
O6 C8 C7 114.7(18) . .
O10 C14 O9 125.3(16) . .
O10 C14 C13 118.6(18) . .
O9 C14 C13 116.1(18) . .
O10 C14 Zn3 78.3(10) . 2_655
O9 C14 Zn3 47.0(8) . 2_655
C13 C14 Zn3 163.1(15) . 2_655
C16 C18 C11 120.2(15) . .
C16 C18 H18 119.9 . .
C11 C18 H18 119.9 . .
O23 C32 O24 119.6(17) . .
O23 C32 C31 119.8(16) . .
O24 C32 C31 120.5(17) . .
C30 C31 C33 116.7(17) . .
C30 C31 C32 121.5(16) . .
C33 C31 C32 121.6(17) . .
C31 C30 C29 121.9(16) . .
C31 C30 H30 119.0 . .
C29 C30 H30 119.0 . .
C36 C29 C30 118.0(16) . .
C36 C29 C28 121.4(16) . .
C30 C29 C28 120.5(16) . .
O20 C28 O19 127.1(17) . .
O20 C28 C29 117.4(17) . .
O19 C28 C29 115.4(15) . .
C29 C36 C34 121.7(16) . .
C29 C36 H36 119.2 . .
C34 C36 H36 119.2 . .
C36 C34 C33 119.0(16) . .
C36 C34 C35 118.1(16) . .
C33 C34 C35 122.8(17) . .
O21 C35 O22 119.0(18) . .
O21 C35 C34 123.4(19) . .
O22 C35 C34 117.3(19) . .
C34 C33 C31 122.6(17) . .
C34 C33 H33 118.7 . .
C31 C33 H33 118.7 . .
C39 N1 N2 107.3(13) . .
C39 N1 Zn2 133.1(11) . .
N2 N1 Zn2 118.5(10) . .
N1 N2 C38 107.0(14) . .
N1 N2 Zn1 122.2(10) . .
C38 N2 Zn1 130.7(12) . .
C39 N3 C38 107.2(16) . .
C39 N3 Zn5 130.8(12) . 1_565
C38 N3 Zn5 121.5(12) . 1_565
C43 N5 N4 107.0(13) . .
C43 N5 Zn3 133.5(11) . .
N4 N5 Zn3 119.4(11) . .
C42 N4 N5 106.3(14) . .
C42 N4 Zn4 135.4(11) . .
N5 N4 Zn4 118.3(10) . .
C43 N6 C42 101.5(14) . .
C43 N6 Zn5 132.2(12) . .
C42 N6 Zn5 126.3(11) . .
C19 O14 Zn1 137.1(12) . .
C19 O13 Zn2 129.5(12) . .
C26 O17 Zn5 103.5(10) . .
C23 O16 Zn2 114.7(13) . 2_646
C1 O1 Zn1 101.4(11) . .
C5 O3 Zn5 115.5(10) . 2_655
C8 O5 Zn6 126.1(12) . .
C10 O8 Zn1 134.2(12) . .
C14 O9 Zn3 104.5(12) . 2_655
C32 O23 Zn6 112.4(11) . .
C35 O22 Zn4 111.1(13) . 2_756
C28 O19 Zn4 134.2(12) . .
C28 O20 Zn3 128.4(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O11 C17 1.23(2) .
O11 Zn6 1.950(11) 1_455
C17 O12 1.20(2) .
C17 C16 1.58(2) .
C16 C18 1.36(2) .
C16 C15 1.36(2) .
C15 C13 1.36(2) .
C15 H15 0.9300 .
C13 C12 1.36(2) .
C13 C14 1.56(2) .
C12 C11 1.35(2) .
C12 H12 0.9300 .
C11 C18 1.38(2) .
C11 C10 1.46(3) .
C10 O8 1.23(2) .
C10 O7 1.32(2) .
O7 Zn2 1.942(12) .
Zn5 O3 1.956(11) 2_645
Zn5 O17 1.973(11) .
Zn5 N6 2.035(13) .
Zn5 N3 2.065(15) 1_545
Zn2 O16 1.928(11) 2_656
Zn2 O13 1.971(12) .
Zn2 N1 1.987(13) .
N9 C46 1.28(2) .
N9 C47 1.30(3) .
N9 Zn6 2.062(14) 1_545
C46 N7 1.35(2) .
C46 C45 1.49(2) .
C47 N8 1.37(2) .
C47 C48 1.54(3) .
N8 N7 1.353(18) .
N8 Zn3 1.967(14) .
N7 Zn4 1.959(13) .
Zn1 O14 1.933(12) .
Zn1 O1 1.973(11) .
Zn1 O8 1.974(12) .
Zn1 N2 1.992(14) .
Zn6 O11 1.950(11) 1_655
Zn6 O5 1.962(13) .
Zn6 O23 1.971(11) .
Zn6 N9 2.062(14) 1_565
Zn3 O9 1.944(11) 2_645
Zn3 O20 1.979(12) .
Zn3 N5 2.034(13) .
Zn3 C14 2.573(17) 2_645
Zn4 O22 1.923(12) 2_746
Zn4 O19 1.970(13) .
Zn4 N4 2.008(13) .
C37 C38 1.41(2) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 N3 1.33(2) .
C38 N2 1.37(2) .
C39 N3 1.33(2) .
C39 N1 1.33(2) .
C39 C40 1.46(3) .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C44 C43 1.51(2) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C43 N5 1.30(2) .
C43 N6 1.328(18) .
C42 N4 1.29(2) .
C42 N6 1.34(2) .
C42 C41 1.48(2) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C19 O14 1.23(2) .
C19 O13 1.30(2) .
C19 C20 1.46(3) .
C20 C27 1.37(2) .
C20 C21 1.42(2) .
C27 C25 1.37(2) .
C27 H27 0.9300 .
C25 C24 1.42(2) .
C25 C26 1.54(2) .
C26 O18 1.20(2) .
C26 O17 1.27(2) .
C24 C22 1.41(2) .
C24 H24 0.9300 .
C22 C21 1.33(3) .
C22 C23 1.53(2) .
C23 O15 1.22(3) .
C23 O16 1.24(2) .
C21 H21 0.9300 .
C1 O2 1.20(2) .
C1 O1 1.29(2) .
C1 C2 1.50(2) .
C2 C3 1.35(2) .
C2 C9 1.37(2) .
C3 C4 1.45(2) .
C3 H3 0.9300 .
C4 C6 1.42(2) .
C4 C5 1.44(2) .
C5 O4 1.217(19) .
C5 O3 1.222(19) .
C6 C7 1.34(2) .
C6 H6 0.9300 .
C7 C9 1.44(2) .
C7 C8 1.49(3) .
C9 H9 0.9300 .
C8 O5 1.23(2) .
C8 O6 1.27(2) .
C14 O10 1.21(2) .
C14 O9 1.27(2) .
C14 Zn3 2.573(17) 2_655
C18 H18 0.9300 .
C32 O23 1.25(2) .
C32 O24 1.26(2) .
C32 C31 1.42(2) .
C31 C30 1.37(2) .
C31 C33 1.37(2) .
C30 C29 1.40(2) .
C30 H30 0.9300 .
C29 C36 1.36(2) .
C29 C28 1.50(2) .
C28 O20 1.206(19) .
C28 O19 1.26(2) .
C36 C34 1.36(2) .
C36 H36 0.9300 .
C34 C33 1.36(2) .
C34 C35 1.48(2) .
C35 O21 1.21(2) .
C35 O22 1.26(2) .
C33 H33 0.9300 .
N1 N2 1.348(17) .
N3 Zn5 2.065(15) 1_565
N5 N4 1.323(17) .
O16 Zn2 1.928(11) 2_646
O3 Zn5 1.956(11) 2_655
O9 Zn3 1.944(11) 2_655
O22 Zn4 1.923(12) 2_756
