#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:49:30 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179598 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/62/4506203.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_4506203
loop_
_publ_author_name
'He, Kun-Huan'
'Li, Yun-Wu'
'Chen, Yong-Qiang'
'Song, Wei-Chao'
'Bu, Xian-He'
_publ_section_title
;
 Employing Zinc Clusters as SBUs To Construct (3,8) and (3,14)-Connected
 Coordination Networks: Structures, Topologies, and Luminescence
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2730
_journal_paper_doi               10.1021/cg300218z
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C74 H58 N4 O37 Zn7'
_chemical_formula_weight         2053.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.63(3)
_cell_angle_beta                 111.56(3)
_cell_angle_gamma                90.80(3)
_cell_formula_units_Z            1
_cell_length_a                   11.419(2)
_cell_length_b                   12.719(3)
_cell_length_c                   13.441(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.13
_cell_volume                     1800.1(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  SCX-MINI
_diffrn_measurement_method       multi-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15725
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    2.399
_exptl_absorpt_correction_T_max  0.590
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.400
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         6320
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0688P)²+8.9995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1509
_reflns_number_gt                5025
_reflns_number_total             6322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300218z_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1800.1(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4506203
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.5700(7) 0.7986(6) 0.1963(6) 0.0376(16) Uani 1 1 d .
H1 H 0.6057 0.8545 0.2511 0.045 Uiso 1 1 calc R
C2 C 0.5047(7) 0.6429(6) 0.1106(6) 0.0447(18) Uani 1 1 d .
H2 H 0.4864 0.5700 0.0971 0.054 Uiso 1 1 calc R
C3 C 0.4785(7) 0.7083(6) 0.0357(6) 0.0457(18) Uani 1 1 d .
H3 H 0.4408 0.6896 -0.0385 0.055 Uiso 1 1 calc R
C4 C 0.4856(10) 0.9065(7) -0.0631(7) 0.069(3) Uani 1 1 d .
H4 H 0.4755 0.8426 -0.1075 0.083 Uiso 1 1 calc R
C5 C 0.5090(6) 0.9058(5) 0.0444(5) 0.0344(15) Uani 1 1 d .
C6 C 0.5230(10) 1.0006(7) 0.1059(7) 0.070(3) Uani 1 1 d .
H6 H 0.5389 1.0023 0.1791 0.084 Uiso 1 1 calc R
C12 C 1.2077(6) 0.4836(5) 0.4092(5) 0.0292(14) Uani 1 1 d .
C13 C 1.0873(5) 0.4209(5) 0.3411(5) 0.0274(14) Uani 1 1 d .
C14 C 1.0852(6) 0.3325(5) 0.2686(5) 0.0318(15) Uani 1 1 d .
H14 H 1.1596 0.3089 0.2634 0.038 Uiso 1 1 calc R
C15 C 0.9706(6) 0.2805(5) 0.2049(5) 0.0320(15) Uani 1 1 d .
C16 C 0.8592(6) 0.3112(5) 0.2145(5) 0.0341(15) Uani 1 1 d .
H16 H 0.7836 0.2725 0.1739 0.041 Uiso 1 1 calc R
C17 C 0.8614(5) 0.4001(5) 0.2851(5) 0.0283(14) Uani 1 1 d .
C18 C 0.9753(6) 0.4549(5) 0.3479(5) 0.0301(14) Uani 1 1 d .
H18 H 0.9765 0.5150 0.3949 0.036 Uiso 1 1 calc R
C19 C 0.7414(6) 0.4406(5) 0.2909(5) 0.0304(14) Uani 1 1 d .
C20 C 0.8917(6) 0.2010(5) 0.0237(5) 0.0326(15) Uani 1 1 d .
C21 C 0.8361(8) 0.1075(6) -0.0413(6) 0.050(2) Uani 1 1 d .
H21 H 0.8461 0.0436 -0.0125 0.061 Uiso 1 1 calc R
C22 C 0.7662(8) 0.1097(6) -0.1482(6) 0.052(2) Uani 1 1 d .
H22 H 0.7285 0.0468 -0.1916 0.062 Uiso 1 1 calc R
C23 C 0.7506(7) 0.2018(6) -0.1926(5) 0.0393(17) Uani 1 1 d .
C24 C 0.8069(8) 0.2953(6) -0.1273(6) 0.0466(19) Uani 1 1 d .
H24 H 0.7976 0.3588 -0.1566 0.056 Uiso 1 1 calc R
C25 C 0.8768(8) 0.2947(6) -0.0189(6) 0.0459(18) Uani 1 1 d .
H25 H 0.9136 0.3577 0.0249 0.055 Uiso 1 1 calc R
C26 C 0.6826(9) 0.2019(8) -0.3117(6) 0.060(3) Uani 1 1 d .
C27 C 0.2184(7) -0.1202(6) -0.4023(6) 0.051(2) Uani 1 1 d .
C28 C 0.0981(7) -0.0841(6) -0.3917(6) 0.0447(19) Uani 1 1 d .
C29 C -0.0127(7) -0.1479(6) -0.4374(6) 0.0433(18) Uani 1 1 d .
H29 H -0.0115 -0.2159 -0.4708 0.052 Uiso 1 1 calc R
C30 C -0.1258(8) -0.1116(6) -0.4338(6) 0.0472(19) Uani 1 1 d .
C31 C -0.2469(9) -0.1760(8) -0.4919(8) 0.067(3) Uani 1 1 d .
C32 C -0.1276(8) -0.0103(6) -0.3821(6) 0.0479(19) Uani 1 1 d .
H32 H -0.2019 0.0144 -0.3775 0.057 Uiso 1 1 calc R
C33 C -0.0176(7) 0.0518(5) -0.3385(5) 0.0361(16) Uani 1 1 d .
C34 C 0.0951(7) 0.0171(6) -0.3426(6) 0.0439(18) Uani 1 1 d .
H34 H 0.1683 0.0614 -0.3126 0.053 Uiso 1 1 calc R
C35 C 0.0612(6) 0.1974(5) -0.1990(5) 0.0346(16) Uani 1 1 d .
C36 C 0.1067(7) 0.1369(6) -0.1170(6) 0.0427(18) Uani 1 1 d .
H36 H 0.0829 0.0650 -0.1285 0.051 Uiso 1 1 calc R
C37 C 0.1885(7) 0.1833(6) -0.0165(6) 0.0445(18) Uani 1 1 d .
H37 H 0.2199 0.1420 0.0393 0.053 Uiso 1 1 calc R
C38 C 0.2240(6) 0.2908(6) 0.0017(6) 0.0391(17) Uani 1 1 d .
C39 C 0.1764(8) 0.3497(6) -0.0823(7) 0.053(2) Uani 1 1 d .
H39 H 0.2002 0.4216 -0.0714 0.064 Uiso 1 1 calc R
C40 C 0.0936(8) 0.3043(6) -0.1831(6) 0.050(2) Uani 1 1 d .
H40 H 0.0606 0.3454 -0.2389 0.061 Uiso 1 1 calc R
C41 C 0.3148(7) 0.3392(7) 0.1094(6) 0.0445(19) Uani 1 1 d .
N1 N 0.5633(5) 0.7003(5) 0.2118(4) 0.0372(13) Uani 1 1 d .
N2 N 0.5181(5) 0.8094(4) 0.0896(4) 0.0366(13) Uani 1 1 d .
O1 O 1.1973(5) 0.5734(4) 0.4542(5) 0.0592(16) Uani 1 1 d .
O2 O 1.3107(4) 0.4462(4) 0.4179(4) 0.0368(11) Uani 1 1 d .
O3 O 0.7494(4) 0.5334(4) 0.3363(5) 0.0529(14) Uani 1 1 d .
O4 O 0.6424(4) 0.3813(4) 0.2508(4) 0.0426(12) Uani 1 1 d .
O5 O 0.6847(6) 0.2889(5) -0.3482(4) 0.0703(19) Uani 1 1 d .
O6 O 0.6303(7) 0.1177(6) -0.3692(5) 0.093(3) Uani 1 1 d .
O7 O 0.3625(5) 0.2808(5) 0.1821(4) 0.0557(15) Uani 1 1 d .
O8 O 0.3497(5) 0.4343(5) 0.1268(5) 0.0641(17) Uani 1 1 d .
O9 O 0.3126(7) -0.0568(6) -0.3699(7) 0.100(2) Uani 1 1 d U
O10 O 0.2104(6) -0.2099(4) -0.4524(5) 0.0584(15) Uani 1 1 d .
O11 O -0.2413(6) -0.2612(4) -0.5451(5) 0.0615(16) Uani 1 1 d .
O12 O -0.3446(9) -0.1424(8) -0.4910(9) 0.128(3) Uani 1 1 d U
O13 O 0.9673(4) 0.1932(4) 0.1304(4) 0.0413(12) Uani 1 1 d .
O14 O -0.0260(5) 0.1573(4) -0.2996(4) 0.0440(13) Uani 1 1 d .
O15 O 0.4958(5) 0.5525(4) 0.3572(4) 0.0237(11) Uani 1 1 d .
O1A O 0.5279(4) 0.3500(3) 0.4248(3) 0.0245(9) Uani 1 1 d D
O2W O 0.5263(12) 0.0221(11) 0.4662(10) 0.134(5) Uani 1 1 d U
O3W O 0.5000 0.0000 0.5000 0.032(2) Uani 1 2 d SU
O4W O 0.4740(13) 0.0982(11) 0.3540(11) 0.171(5) Uani 1 1 d U
C111 C 0.489(5) 0.255(2) 0.459(4) 0.43(3) Uani 1 1 d DU
Zn1 Zn 1.5000 0.5000 0.5000 0.0228(2) Uani 1 2 d S
Zn2 Zn 0.48715(6) 0.40392(6) 0.28111(5) 0.0272(2) Uani 1 1 d .
Zn3 Zn 0.63428(7) 0.64072(6) 0.35221(6) 0.0295(2) Uani 1 1 d .
Zn4 Zn 1.30822(7) 0.70034(7) 0.49022(6) 0.0382(2) Uani 1 1 d .
H15A H 0.454(7) 0.574(6) 0.346(6) 0.02(3) 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'
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
N1 C1 N2 111.3(6) . .
N1 C1 H1 124.4 . .
N2 C1 H1 124.4 . .
C3 C2 N1 109.5(6) . .
C3 C2 H2 125.3 . .
N1 C2 H2 125.3 . .
C2 C3 N2 106.8(7) . .
C2 C3 H3 126.6 . .
N2 C3 H3 126.6 . .
C6 C4 C5 121.0(8) 2_675 .
C6 C4 H4 119.5 2_675 .
C5 C4 H4 119.5 . .
C6 C5 C4 117.5(7) . .
C6 C5 N2 121.1(6) . .
C4 C5 N2 121.4(7) . .
C5 C6 C4 121.5(8) . 2_675
C5 C6 H6 119.2 . .
C4 C6 H6 119.2 2_675 .
O2 C12 O1 123.8(6) . .
O2 C12 C13 119.8(6) . .
O1 C12 C13 116.5(5) . .
C18 C13 C14 119.8(6) . .
C18 C13 C12 118.6(6) . .
C14 C13 C12 121.6(5) . .
C15 C14 C13 118.8(6) . .
C15 C14 H14 120.6 . .
C13 C14 H14 120.6 . .
C16 C15 C14 121.7(6) . .
C16 C15 O13 119.1(6) . .
C14 C15 O13 119.2(6) . .
C15 C16 C17 119.3(6) . .
C15 C16 H16 120.4 . .
C17 C16 H16 120.4 . .
C16 C17 C18 119.8(6) . .
C16 C17 C19 120.6(6) . .
C18 C17 C19 119.5(6) . .
C17 C18 C13 120.5(6) . .
C17 C18 H18 119.7 . .
C13 C18 H18 119.7 . .
O3 C19 O4 125.3(6) . .
O3 C19 C17 115.6(6) . .
O4 C19 C17 119.0(6) . .
C25 C20 C21 120.1(6) . .
C25 C20 O13 122.8(6) . .
C21 C20 O13 117.0(6) . .
C22 C21 C20 119.5(7) . .
C22 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
C23 C22 C21 121.6(7) . .
C23 C22 H22 119.2 . .
C21 C22 H22 119.2 . .
C22 C23 C24 118.8(7) . .
C22 C23 C26 120.9(7) . .
C24 C23 C26 120.1(7) . .
C25 C24 C23 120.4(7) . .
C25 C24 H24 119.8 . .
C23 C24 H24 119.8 . .
C20 C25 C24 119.6(7) . .
C20 C25 H25 120.2 . .
C24 C25 H25 120.2 . .
O6 C26 O5 123.7(8) . .
O6 C26 C23 119.4(8) . .
O5 C26 C23 116.9(8) . .
O10 C27 O9 125.4(8) . .
O10 C27 C28 115.3(7) . .
O9 C27 C28 119.0(7) . .
C29 C28 C34 119.1(7) . .
C29 C28 C27 120.9(6) . .
C34 C28 C27 119.8(7) . .
C28 C29 C30 120.9(7) . .
C28 C29 H29 119.6 . .
C30 C29 H29 119.6 . .
C32 C30 C29 119.7(7) . .
C32 C30 C31 119.3(8) . .
C29 C30 C31 120.8(7) . .
O12 C31 O11 123.0(9) . .
O12 C31 C30 120.3(9) . .
O11 C31 C30 116.6(8) . .
C33 C32 C30 118.6(7) . .
C33 C32 H32 120.7 . .
C30 C32 H32 120.7 . .
C32 C33 C34 122.3(6) . .
C32 C33 O14 116.9(6) . .
C34 C33 O14 120.5(6) . .
C33 C34 C28 119.5(7) . .
C33 C34 H34 120.3 . .
C28 C34 H34 120.3 . .
C36 C35 C40 121.1(6) . .
C36 C35 O14 122.5(6) . .
C40 C35 O14 116.2(6) . .
C35 C36 C37 119.7(7) . .
C35 C36 H36 120.2 . .
C37 C36 H36 120.2 . .
C36 C37 C38 120.6(7) . .
C36 C37 H37 119.7 . .
C38 C37 H37 119.7 . .
C39 C38 C37 118.4(6) . .
C39 C38 C41 121.4(7) . .
C37 C38 C41 120.2(7) . .
C38 C39 C40 121.5(7) . .
C38 C39 H39 119.2 . .
C40 C39 H39 119.2 . .
C35 C40 C39 118.7(7) . .
C35 C40 H40 120.6 . .
C39 C40 H40 120.6 . .
O8 C41 O7 119.4(7) . .
O8 C41 C38 121.3(8) . .
O7 C41 C38 119.2(7) . .
O8 C41 Zn2 62.0(4) . .
O7 C41 Zn2 57.6(4) . .
C38 C41 Zn2 171.8(5) . .
C1 N1 C2 106.2(6) . .
C1 N1 Zn3 127.2(5) . .
C2 N1 Zn3 126.4(5) . .
C1 N2 C3 106.2(6) . .
C1 N2 C5 126.1(6) . .
C3 N2 C5 127.7(6) . .
C12 O1 Zn4 129.0(5) . .
C12 O2 Zn1 134.5(4) . .
C19 O3 Zn3 137.5(4) . .
C19 O4 Zn2 125.0(4) . .
C26 O5 Zn4 123.6(5) . 2_765
C41 O7 Zn2 91.6(5) . .
C41 O8 Zn2 87.9(5) . .
C27 O10 Zn4 139.7(6) . 1_444
C31 O11 Zn3 133.1(6) . 1_444
C20 O13 C15 115.5(5) . .
C35 O14 C33 117.4(5) . .
Zn3 O15 Zn2 111.6(2) . .
Zn3 O15 Zn1 121.9(3) . 1_455
Zn2 O15 Zn1 93.8(2) . 1_455
Zn3 O15 H15A 109(9) . .
Zn2 O15 H15A 118(9) . .
Zn1 O15 H15A 102(9) 1_455 .
Zn4 O1A Zn2 124.6(2) 2_766 .
Zn4 O1A Zn1 110.30(18) 2_766 1_455
Zn2 O1A Zn1 92.49(16) . 1_455
O3W O2W O2W 0.0(6) . 2_656
O3W O2W O4W 137.4(15) . .
O2W O2W O4W 137.4(15) 2_656 .
O2W O3W O2W 180.0(17) . 2_656
Zn4 C111 Zn2 78.7(6) 2_766 .
Zn4 C111 Zn1 76.7(8) 2_766 1_455
Zn2 C111 Zn1 56.8(3) . 1_455
O15 Zn1 O15 180.000(1) 1_655 2_766
O15 Zn1 O2 87.7(2) 1_655 .
O15 Zn1 O2 92.3(2) 2_766 .
O15 Zn1 O2 92.3(2) 1_655 2_866
O15 Zn1 O2 87.7(2) 2_766 2_866
O2 Zn1 O2 180.00(13) . 2_866
O15 Zn1 O1A 96.54(18) 1_655 2_766
O15 Zn1 O1A 83.46(18) 2_766 2_766
O2 Zn1 O1A 98.76(16) . 2_766
O2 Zn1 O1A 81.24(16) 2_866 2_766
O15 Zn1 O1A 83.46(18) 1_655 1_655
O15 Zn1 O1A 96.54(18) 2_766 1_655
O2 Zn1 O1A 81.24(16) . 1_655
O2 Zn1 O1A 98.76(16) 2_866 1_655
O1A Zn1 O1A 180.000(1) 2_766 1_655
O15 Zn1 C111 74.2(8) 1_655 2_766
O15 Zn1 C111 105.8(8) 2_766 2_766
O2 Zn1 C111 107.9(9) . 2_766
O2 Zn1 C111 72.1(9) 2_866 2_766
O1A Zn1 C111 24.8(8) 2_766 2_766
O1A Zn1 C111 155.2(8) 1_655 2_766
O15 Zn1 C111 105.8(8) 1_655 1_655
O15 Zn1 C111 74.2(8) 2_766 1_655
O2 Zn1 C111 72.1(9) . 1_655
O2 Zn1 C111 107.9(9) 2_866 1_655
O1A Zn1 C111 155.2(8) 2_766 1_655
O1A Zn1 C111 24.8(8) 1_655 1_655
C111 Zn1 C111 180.000(3) 2_766 1_655
O15 Zn1 Zn2 42.28(14) 1_655 1_655
O15 Zn1 Zn2 137.72(14) 2_766 1_655
O2 Zn1 Zn2 75.47(13) . 1_655
O2 Zn1 Zn2 104.53(13) 2_866 1_655
O1A Zn1 Zn2 137.83(11) 2_766 1_655
O1A Zn1 Zn2 42.18(11) 1_655 1_655
C111 Zn1 Zn2 116.5(8) 2_766 1_655
C111 Zn1 Zn2 63.5(8) 1_655 1_655
O15 Zn1 Zn2 137.72(14) 1_655 2_766
O15 Zn1 Zn2 42.28(14) 2_766 2_766
O2 Zn1 Zn2 104.53(13) . 2_766
O2 Zn1 Zn2 75.47(13) 2_866 2_766
O1A Zn1 Zn2 42.18(11) 2_766 2_766
O1A Zn1 Zn2 137.82(11) 1_655 2_766
C111 Zn1 Zn2 63.5(8) 2_766 2_766
C111 Zn1 Zn2 116.5(8) 1_655 2_766
Zn2 Zn1 Zn2 180.000(1) 1_655 2_766
O15 Zn1 Zn4 80.93(15) 1_655 .
O15 Zn1 Zn4 99.07(15) 2_766 .
O2 Zn1 Zn4 69.14(13) . .
O2 Zn1 Zn4 110.86(13) 2_866 .
O1A Zn1 Zn4 33.13(10) 2_766 .
O1A Zn1 Zn4 146.87(10) 1_655 .
C111 Zn1 Zn4 39.6(9) 2_766 .
C111 Zn1 Zn4 140.4(9) 1_655 .
Zn2 Zn1 Zn4 113.10(3) 1_655 .
Zn2 Zn1 Zn4 66.90(3) 2_766 .
O15 Zn1 Zn4 99.07(15) 1_655 2_866
O15 Zn1 Zn4 80.93(15) 2_766 2_866
O2 Zn1 Zn4 110.86(13) . 2_866
O2 Zn1 Zn4 69.14(13) 2_866 2_866
O1A Zn1 Zn4 146.87(10) 2_766 2_866
O1A Zn1 Zn4 33.13(10) 1_655 2_866
C111 Zn1 Zn4 140.4(9) 2_766 2_866
C111 Zn1 Zn4 39.6(9) 1_655 2_866
Zn2 Zn1 Zn4 66.90(3) 1_655 2_866
Zn2 Zn1 Zn4 113.10(3) 2_766 2_866
Zn4 Zn1 Zn4 180.0 . 2_866
O4 Zn2 O1A 103.08(19) . .
O4 Zn2 O15 109.9(2) . .
O1A Zn2 O15 88.18(18) . .
O4 Zn2 O7 103.5(2) . .
O1A Zn2 O7 99.4(2) . .
O15 Zn2 O7 143.1(2) . .
O4 Zn2 C111 107.4(9) . .
O1A Zn2 C111 19.1(8) . .
O15 Zn2 C111 103.6(9) . .
O7 Zn2 C111 80.3(8) . .
O4 Zn2 O8 103.4(2) . .
O1A Zn2 O8 150.1(2) . .
O15 Zn2 O8 95.7(2) . .
O7 Zn2 O8 60.9(2) . .
C111 Zn2 O8 134.9(9) . .
O4 Zn2 C41 104.3(2) . .
O1A Zn2 C41 127.6(2) . .
O15 Zn2 C41 121.9(3) . .
O7 Zn2 C41 30.8(2) . .
C111 Zn2 C41 109.0(8) . .
O8 Zn2 C41 30.1(2) . .
O4 Zn2 Zn1 121.02(14) . 1_455
O1A Zn2 Zn1 45.34(11) . 1_455
O15 Zn2 Zn1 43.92(14) . 1_455
O7 Zn2 Zn1 126.17(16) . 1_455
C111 Zn2 Zn1 59.7(8) . 1_455
O8 Zn2 Zn1 126.32(17) . 1_455
C41 Zn2 Zn1 134.65(17) . 1_455
O4 Zn2 Zn3 77.06(15) . .
O1A Zn2 Zn3 102.12(12) . .
O15 Zn2 Zn3 33.49(14) . .
O7 Zn2 Zn3 157.80(18) . .
C111 Zn2 Zn3 121.1(8) . .
O8 Zn2 Zn3 97.14(16) . .
C41 Zn2 Zn3 127.1(2) . .
Zn1 Zn2 Zn3 68.14(3) 1_455 .
O11 Zn3 O15 134.0(2) 1_666 .
O11 Zn3 O3 96.7(2) 1_666 .
O15 Zn3 O3 101.2(2) . .
O11 Zn3 N1 109.5(2) 1_666 .
O15 Zn3 N1 105.1(2) . .
O3 Zn3 N1 107.2(3) . .
O11 Zn3 Zn2 150.12(19) 1_666 .
O15 Zn3 Zn2 34.91(15) . .
O3 Zn3 Zn2 69.69(15) . .
N1 Zn3 Zn2 100.09(17) . .
O11 Zn3 H15A 133(2) 1_666 .
O15 Zn3 H15A 13.4(19) . .
O3 Zn3 H15A 114(2) . .
N1 Zn3 H15A 96(2) . .
Zn2 Zn3 H15A 45(2) . .
O10 Zn4 O1 96.9(2) 1_666 .
O10 Zn4 O1A 125.0(2) 1_666 2_766
O1 Zn4 O1A 102.4(2) . 2_766
O10 Zn4 O5 122.0(2) 1_666 2_765
O1 Zn4 O5 99.3(3) . 2_765
O1A Zn4 O5 105.0(2) 2_766 2_765
O10 Zn4 C111 117.7(13) 1_666 2_766
O1 Zn4 C111 139.2(9) . 2_766
O1A Zn4 C111 40.6(7) 2_766 2_766
O5 Zn4 C111 81.0(11) 2_765 2_766
O10 Zn4 Zn1 152.75(19) 1_666 .
O1 Zn4 Zn1 75.68(15) . .
O1A Zn4 Zn1 36.57(11) 2_766 .
O5 Zn4 Zn1 85.26(16) 2_765 .
C111 Zn4 Zn1 63.7(10) 2_766 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.297(9) .
C1 N2 1.360(9) .
C1 H1 0.9300 .
C2 C3 1.332(10) .
C2 N1 1.385(9) .
C2 H2 0.9300 .
C3 N2 1.382(9) .
C3 H3 0.9300 .
C4 C6 1.362(11) 2_675
C4 C5 1.370(10) .
C4 H4 0.9300 .
C5 C6 1.352(11) .
C5 N2 1.419(8) .
C6 C4 1.362(11) 2_675
C6 H6 0.9300 .
C12 O2 1.246(7) .
C12 O1 1.258(8) .
C12 C13 1.497(8) .
C13 C18 1.387(8) .
C13 C14 1.394(9) .
C14 C15 1.380(9) .
C14 H14 0.9300 .
C15 C16 1.381(9) .
C15 O13 1.398(8) .
C16 C17 1.383(9) .
C16 H16 0.9300 .
C17 C18 1.386(9) .
C17 C19 1.497(8) .
C18 H18 0.9300 .
C19 O3 1.250(8) .
C19 O4 1.254(8) .
C20 C25 1.368(10) .
C20 C21 1.382(10) .
C20 O13 1.391(8) .
C21 C22 1.367(10) .
C21 H21 0.9300 .
C22 C23 1.360(10) .
C22 H22 0.9300 .
C23 C24 1.386(10) .
C23 C26 1.501(10) .
C24 C25 1.381(10) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 O6 1.246(11) .
C26 O5 1.264(11) .
C27 O10 1.240(9) .
C27 O9 1.244(10) .
C27 C28 1.505(11) .
C28 C29 1.387(11) .
C28 C34 1.384(10) .
C29 C30 1.393(11) .
C29 H29 0.9300 .
C30 C32 1.396(10) .
C30 C31 1.490(11) .
C31 O12 1.204(12) .
C31 O11 1.244(10) .
C32 C33 1.367(10) .
C32 H32 0.9300 .
C33 C34 1.385(10) .
C33 O14 1.400(8) .
C34 H34 0.9300 .
C35 C36 1.365(10) .
C35 C40 1.376(10) .
C35 O14 1.384(7) .
C36 C37 1.384(9) .
C36 H36 0.9300 .
C37 C38 1.389(10) .
C37 H37 0.9300 .
C38 C39 1.374(11) .
C38 C41 1.491(9) .
C39 C40 1.388(11) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 O8 1.235(9) .
C41 O7 1.262(10) .
C41 Zn2 2.460(7) .
N1 Zn3 2.004(5) .
O1 Zn4 1.938(5) .
O2 Zn1 2.095(4) .
O3 Zn3 1.956(5) .
O4 Zn2 1.977(4) .
O5 Zn4 1.961(6) 2_765
O7 Zn2 2.077(5) .
O8 Zn2 2.174(6) .
O10 Zn4 1.900(5) 1_444
O11 Zn3 1.894(5) 1_444
O15 Zn3 1.952(5) .
O15 Zn2 2.025(5) .
O15 Zn1 2.088(5) 1_455
O15 H15A 0.54(7) .
O1A Zn4 1.961(4) 2_766
O1A Zn2 2.018(4) .
O1A Zn1 2.138(4) 1_455
O2W O3W 0.710(11) .
O2W O2W 1.42(2) 2_656
O2W O4W 1.805(18) .
O3W O2W 0.710(11) 2_656
C111 Zn4 2.21(4) 2_766
C111 Zn2 3.21(2) .
C111 Zn1 3.10(3) 1_455
Zn1 O15 2.088(5) 1_655
Zn1 O15 2.088(5) 2_766
Zn1 O2 2.095(4) 2_866
Zn1 O1A 2.138(4) 2_766
Zn1 O1A 2.138(4) 1_655
Zn1 C111 3.10(3) 2_766
Zn1 C111 3.10(3) 1_655
Zn1 Zn2 3.0030(11) 1_655
Zn1 Zn2 3.0030(11) 2_766
Zn1 Zn4 3.3656(13) .
Zn1 Zn4 3.3656(13) 2_866
Zn2 Zn1 3.0030(11) 1_455
Zn2 Zn3 3.2897(15) .
Zn3 O11 1.894(5) 1_666
Zn3 H15A 2.19(8) .
Zn4 O10 1.900(5) 1_666
Zn4 O1A 1.961(4) 2_766
Zn4 O5 1.961(6) 2_765
Zn4 C111 2.21(4) 2_766
