#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:27:13 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180394 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/63/7206324.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_7206324
loop_
_publ_author_name
'Han, Shuangbing'
'Ma, Zhenbo'
'Wei, Yanhu'
'Kravtsov, Victor Ch.'
'Luisi, Brian S.'
'Kulaots, Indrek'
'Moulton, Brian'
_publ_section_title
;
 A single-crystalline microporous coordination polymer with mixed
 parallel and diagonal interpenetrating α-Po networks
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              4838
_journal_paper_doi               10.1039/c1ce05354j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C120 H108 N4 O40 Zn8'
_chemical_formula_weight         2769.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           151
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2 (0 0 4)'
_symmetry_space_group_name_H-M   'P 31 1 2'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   29.536(2)
_cell_length_b                   29.536(2)
_cell_length_c                   41.760(6)
_cell_measurement_temperature    100(2)
_cell_volume                     31550(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.1101
_diffrn_reflns_av_sigmaI/netI    0.1790
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            60962
_diffrn_reflns_theta_full        24.15
_diffrn_reflns_theta_max         24.15
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.7332
_exptl_absorpt_correction_T_min  0.6493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    0.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8496
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1343
_refine_ls_number_reflns         33545
_refine_ls_number_restraints     3248
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0875P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2074
_refine_ls_wR_factor_ref         0.2165
_reflns_number_gt                20591
_reflns_number_total             33545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05354j.txt
_cod_data_source_block           p3112_v4
_cod_original_sg_symbol_H-M      P3(1)12
_cod_database_code               7206324
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-y, -x, -z+2/3'
'-x+y, y, -z+1/3'
'x, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.97792(5) 0.70753(5) 0.02442(3) 0.0344(3) Uani 1 1 d U . .
Zn2 Zn 0.96575(5) 0.59575(5) 0.02518(3) 0.0329(3) Uani 1 1 d U . .
Zn3 Zn 1.01775(6) 0.66894(6) -0.03474(4) 0.0480(4) Uani 1 1 d U . .
Zn4 Zn 1.07789(6) 0.69440(6) 0.03169(4) 0.0529(4) Uani 1 1 d U . .
O1M O 1.0083(3) 0.6662(3) 0.01243(16) 0.0355(15) Uani 1 1 d U . .
O1A O 0.9420(3) 0.7230(3) -0.01018(18) 0.047(2) Uani 1 1 d DU . .
O2A O 0.9811(3) 0.7046(3) -0.05062(17) 0.0487(19) Uani 1 1 d DU . .
O3A O 0.6682(3) 0.9177(4) -0.2730(2) 0.061(2) Uani 1 1 d DU . .
O4A O 0.7478(3) 0.9736(3) -0.2894(2) 0.048(2) Uani 1 1 d DU . .
C1A C 0.9487(5) 0.7175(5) -0.0393(2) 0.049(3) Uani 1 1 d DU . .
C2A C 0.9229(3) 0.7347(4) -0.06274(17) 0.049(3) Uani 1 1 d GDU . .
C3A C 0.8873(3) 0.7494(4) -0.05279(14) 0.050(3) Uani 1 1 d GDU . .
H3A H 0.8798 0.7493 -0.0307 0.060 Uiso 1 1 calc R . .
C4A C 0.8625(3) 0.7644(4) -0.0752(2) 0.057(3) Uani 1 1 d GDU . .
H4A H 0.8381 0.7744 -0.0684 0.069 Uiso 1 1 calc R . .
C5A C 0.8734(4) 0.7646(4) -0.10763(18) 0.067(3) Uani 1 1 d GDU . .
C6A C 0.9091(4) 0.7498(4) -0.11758(14) 0.071(4) Uani 1 1 d GDU . .
H6A H 0.9165 0.7500 -0.1397 0.085 Uiso 1 1 calc R . .
C7A C 0.9338(3) 0.7349(4) -0.09514(18) 0.067(3) Uani 1 1 d GDU . .
H7A H 0.9582 0.7248 -0.1019 0.081 Uiso 1 1 calc R . .
C8A C 0.8500(6) 0.7837(6) -0.1306(3) 0.066(4) Uani 1 1 d DU . .
C9A C 0.8326(7) 0.7987(7) -0.1508(4) 0.092(5) Uani 1 1 d DU . .
C10A C 0.8139(7) 0.8176(8) -0.1740(4) 0.095(5) Uani 1 1 d DU . .
C11A C 0.7963(6) 0.8366(7) -0.1920(4) 0.089(5) Uani 1 1 d DU . .
C12A C 0.7747(4) 0.8585(3) -0.2140(2) 0.062(3) Uani 1 1 d GDU . .
C13A C 0.7233(3) 0.8474(3) -0.21084(19) 0.072(4) Uani 1 1 d GDU . .
H13A H 0.7011 0.8226 -0.1954 0.087 Uiso 1 1 calc R . .
C14A C 0.7044(3) 0.8723(4) -0.2304(2) 0.064(3) Uani 1 1 d GDU . .
H14A H 0.6693 0.8647 -0.2282 0.077 Uiso 1 1 calc R . .
C15A C 0.7370(3) 0.9085(3) -0.2530(2) 0.058(3) Uani 1 1 d GDU . .
C16A C 0.7884(3) 0.9197(3) -0.25613(19) 0.060(3) Uani 1 1 d GDU . .
H16A H 0.8106 0.9444 -0.2716 0.072 Uiso 1 1 calc R . .
C17A C 0.8073(3) 0.8947(4) -0.2366(2) 0.066(4) Uani 1 1 d GDU . .
H17A H 0.8424 0.9023 -0.2388 0.079 Uiso 1 1 calc R . .
C18A C 0.7158(4) 0.9342(5) -0.2742(3) 0.053(3) Uani 1 1 d DU . .
O1B O 0.9234(3) 0.6690(3) 0.05662(18) 0.0392(18) Uani 1 1 d DU . .
O2B O 0.9006(3) 0.5880(3) 0.04388(18) 0.0415(18) Uani 1 1 d DU . .
O3B O 0.4589(3) 0.4003(4) 0.3254(2) 0.057(2) Uani 1 1 d DU . .
O4B O 0.4026(3) 0.3653(4) 0.2851(2) 0.080(3) Uani 1 1 d DU . .
C1B C 0.8927(4) 0.6205(4) 0.0580(2) 0.033(2) Uani 1 1 d DU . .
C2B C 0.8465(2) 0.6008(3) 0.07905(16) 0.036(2) Uani 1 1 d GDU . .
C3B C 0.8093(3) 0.5479(3) 0.07908(17) 0.045(3) Uani 1 1 d GDU . .
H3B H 0.8128 0.5247 0.0648 0.054 Uiso 1 1 calc R . .
C4B C 0.7670(3) 0.5288(2) 0.0999(2) 0.051(3) Uani 1 1 d GDU . .
H4B H 0.7416 0.4927 0.1000 0.061 Uiso 1 1 calc R . .
C5B C 0.7619(3) 0.5627(3) 0.12076(18) 0.055(3) Uani 1 1 d GDU . .
C6B C 0.7990(3) 0.6156(3) 0.12074(18) 0.056(3) Uani 1 1 d GDU . .
H6B H 0.7955 0.6388 0.1350 0.067 Uiso 1 1 calc R . .
C7B C 0.8413(3) 0.6347(2) 0.09988(19) 0.043(3) Uani 1 1 d GDU . .
H7B H 0.8667 0.6708 0.0999 0.052 Uiso 1 1 calc R . .
C8B C 0.7180(5) 0.5409(5) 0.1427(3) 0.061(3) Uani 1 1 d DU . .
C9B C 0.6853(5) 0.5197(5) 0.1628(3) 0.060(4) Uani 1 1 d DU . .
C10B C 0.6455(5) 0.4973(6) 0.1839(3) 0.070(4) Uani 1 1 d DU . .
C11B C 0.6127(5) 0.4782(6) 0.2041(3) 0.068(4) Uani 1 1 d DU . .
C12B C 0.5728(3) 0.4509(4) 0.22859(17) 0.066(4) Uani 1 1 d GDU . .
C13B C 0.5229(3) 0.4124(4) 0.21963(14) 0.069(4) Uani 1 1 d GDU . .
H13B H 0.5162 0.4001 0.1982 0.082 Uiso 1 1 calc R . .
C14B C 0.4827(2) 0.3919(3) 0.24206(19) 0.070(4) Uani 1 1 d GDU . .
H14B H 0.4486 0.3656 0.2359 0.084 Uiso 1 1 calc R . .
C15B C 0.4925(3) 0.4099(3) 0.27346(17) 0.050(3) Uani 1 1 d GDU . .
C16B C 0.5425(3) 0.4484(3) 0.28242(15) 0.042(3) Uani 1 1 d GDU . .
H16B H 0.5492 0.4607 0.3039 0.051 Uiso 1 1 calc R . .
C17B C 0.5826(2) 0.4689(3) 0.25998(19) 0.061(4) Uani 1 1 d GDU . .
H17B H 0.6168 0.4952 0.2661 0.073 Uiso 1 1 calc R . .
C18B C 0.4489(4) 0.3920(5) 0.2966(3) 0.053(3) Uani 1 1 d DU . .
O1C O 0.9942(4) 0.5744(4) 0.0600(2) 0.069(3) Uani 1 1 d DU . .
O2C O 1.0639(5) 0.6469(5) 0.0687(3) 0.129(4) Uani 1 1 d DU . .
O3C O 1.2629(5) 0.3987(6) 0.3384(3) 0.126(4) Uani 1 1 d DU . .
O4C O 1.2639(8) 0.3536(8) 0.2973(4) 0.186(6) Uani 1 1 d DU . .
C1C C 1.0289(7) 0.6026(6) 0.0776(4) 0.106(4) Uani 1 1 d DU . .
C2C C 1.0468(5) 0.5809(5) 0.1032(3) 0.113(5) Uani 1 1 d GDU . .
C3C C 1.0875(6) 0.6131(5) 0.1236(4) 0.156(6) Uani 1 1 d GDU . .
H3C H 1.1081 0.6495 0.1192 0.187 Uiso 1 1 calc R . .
C4C C 1.0982(6) 0.5922(6) 0.1504(3) 0.164(7) Uani 1 1 d GDU . .
H4C H 1.1261 0.6143 0.1643 0.197 Uiso 1 1 calc R . .
C5C C 1.0682(7) 0.5391(6) 0.1569(3) 0.163(7) Uani 1 1 d GDU . .
C6C C 1.0274(6) 0.5068(5) 0.1365(4) 0.158(6) Uani 1 1 d GDU . .
H6C H 1.0069 0.4705 0.1410 0.189 Uiso 1 1 calc R . .
C7C C 1.0167(5) 0.5277(5) 0.1097(3) 0.136(6) Uani 1 1 d GDU . .
H7C H 0.9888 0.5057 0.0958 0.163 Uiso 1 1 calc R . .
C8C C 1.0864(10) 0.5193(9) 0.1822(5) 0.167(7) Uani 1 1 d DU . .
C9C C 1.1041(11) 0.4969(12) 0.1966(7) 0.194(9) Uani 1 1 d DU . .
C10C C 1.1390(11) 0.4897(12) 0.2152(7) 0.202(9) Uani 1 1 d DU . .
C11C C 1.1478(11) 0.4672(11) 0.2372(5) 0.180(7) Uani 1 1 d DU . .
C12C C 1.1717(6) 0.4443(7) 0.2564(4) 0.162(6) Uani 1 1 d GDU . .
C13C C 1.1832(6) 0.4571(6) 0.2886(4) 0.163(6) Uani 1 1 d GDU . .
H13C H 1.1726 0.4790 0.2988 0.196 Uiso 1 1 calc R . .
C14C C 1.2102(7) 0.4377(6) 0.3057(3) 0.160(6) Uani 1 1 d GDU . .
H14C H 1.2181 0.4464 0.3277 0.192 Uiso 1 1 calc R . .
C15C C 1.2257(6) 0.4056(7) 0.2907(4) 0.153(6) Uani 1 1 d GDU . .
C16C C 1.2142(6) 0.3929(6) 0.2586(4) 0.165(6) Uani 1 1 d GDU . .
H16C H 1.2248 0.3709 0.2483 0.197 Uiso 1 1 calc R . .
C17C C 1.1872(6) 0.4122(6) 0.2414(3) 0.156(6) Uani 1 1 d GDU . .
H17C H 1.1793 0.4035 0.2194 0.187 Uiso 1 1 calc R . .
C18C C 1.2493(10) 0.3808(9) 0.3117(4) 0.137(6) Uani 1 1 d DU . .
Zn5 Zn 0.62473(5) 0.93480(5) 0.01851(3) 0.0327(3) Uani 1 1 d U . .
Zn6 Zn 0.62938(5) 1.04537(5) 0.01110(3) 0.0407(4) Uani 1 1 d U . .
Zn7 Zn 0.73480(5) 1.03649(5) 0.02086(3) 0.0322(3) Uani 1 1 d U . .
Zn8 Zn 0.67131(5) 1.00142(5) -0.04285(3) 0.0374(3) Uani 1 1 d U . .
O2M O 0.6645(3) 1.0043(3) 0.00314(16) 0.0337(14) Uani 1 1 d U . .
O1E O 0.5611(3) 0.9189(3) 0.04026(19) 0.0436(19) Uani 1 1 d DU . .
O2E O 0.5890(3) 1.0027(3) 0.0496(2) 0.057(2) Uani 1 1 d DU . .
O3E O 0.0706(3) 0.7010(3) 0.27614(18) 0.048(2) Uani 1 1 d DU . .
O4E O 0.1213(3) 0.7256(3) 0.32032(17) 0.042(2) Uani 1 1 d DU . .
C1E C 0.5582(4) 0.9546(4) 0.0536(3) 0.046(3) Uani 1 1 d DU . .
C2E C 0.5129(3) 0.9390(4) 0.0764(2) 0.071(4) Uani 1 1 d GDU . .
C3E C 0.5122(4) 0.9750(3) 0.0974(3) 0.084(4) Uani 1 1 d GDU . .
H3E H 0.5400 1.0103 0.0973 0.100 Uiso 1 1 calc R . .
C4E C 0.4709(4) 0.9595(4) 0.1188(2) 0.101(5) Uani 1 1 d GDU . .
H4E H 0.4704 0.9842 0.1332 0.121 Uiso 1 1 calc R . .
C5E C 0.4303(4) 0.9079(4) 0.1190(3) 0.096(5) Uani 1 1 d GDU . .
C6E C 0.4311(3) 0.8718(3) 0.0980(3) 0.097(5) Uani 1 1 d GDU . .
H6E H 0.4033 0.8366 0.0981 0.116 Uiso 1 1 calc R . .
C7E C 0.4724(4) 0.8874(3) 0.0766(2) 0.085(4) Uani 1 1 d GDU . .
H7E H 0.4729 0.8627 0.0622 0.102 Uiso 1 1 calc R . .
C8E C 0.3925(6) 0.8908(7) 0.1446(4) 0.101(5) Uani 1 1 d DU . .
C9E C 0.3576(7) 0.8683(7) 0.1629(4) 0.104(5) Uani 1 1 d DU . .
C10E C 0.3242(6) 0.8489(7) 0.1887(4) 0.090(5) Uani 1 1 d DU . .
C11E C 0.2901(5) 0.8281(6) 0.2077(3) 0.069(4) Uani 1 1 d DU . .
C12E C 0.2461(3) 0.7977(3) 0.22809(18) 0.073(4) Uani 1 1 d GDU . .
C13E C 0.2529(2) 0.8052(3) 0.26099(19) 0.051(3) Uani 1 1 d GDU . .
H13E H 0.2867 0.8277 0.2695 0.061 Uiso 1 1 calc R . .
C14E C 0.2102(3) 0.7798(3) 0.28139(14) 0.049(3) Uani 1 1 d GDU . .
H14E H 0.2148 0.7849 0.3039 0.059 Uiso 1 1 calc R . .
C15E C 0.1607(2) 0.7468(3) 0.26890(17) 0.048(3) Uani 1 1 d GDU . .
C16E C 0.1539(2) 0.7393(3) 0.23600(18) 0.058(3) Uani 1 1 d GDU . .
H16E H 0.1201 0.7167 0.2275 0.070 Uiso 1 1 calc R . .
C17E C 0.1966(3) 0.7647(4) 0.21560(14) 0.055(3) Uani 1 1 d GDU . .
H17E H 0.1920 0.7595 0.1931 0.066 Uiso 1 1 calc R . .
C18E C 0.1143(4) 0.7232(5) 0.2906(2) 0.050(3) Uani 1 1 d DU . .
O1F O 0.6664(3) 0.9212(3) 0.05034(18) 0.0403(19) Uani 1 1 d DU . .
O2F O 0.7483(3) 0.9863(3) 0.04332(18) 0.0412(19) Uani 1 1 d DU . .
O3F O 0.9328(3) 0.7244(3) 0.32252(19) 0.047(2) Uani 1 1 d DU . .
O4F O 0.9815(3) 0.7258(3) 0.28133(19) 0.057(2) Uani 1 1 d DU . .
C1F C 0.7147(4) 0.9434(4) 0.0556(3) 0.041(3) Uani 1 1 d DU . .
C2F C 0.7333(3) 0.9173(3) 0.07792(18) 0.045(3) Uani 1 1 d GDU . .
C3F C 0.7865(3) 0.9377(3) 0.0828(2) 0.063(4) Uani 1 1 d GDU . .
H3F H 0.8111 0.9675 0.0711 0.076 Uiso 1 1 calc R . .
C4F C 0.8039(3) 0.9145(3) 0.1050(2) 0.061(3) Uani 1 1 d GDU . .
H4F H 0.8403 0.9285 0.1083 0.073 Uiso 1 1 calc R . .
C5F C 0.7679(4) 0.8710(3) 0.12214(19) 0.061(3) Uani 1 1 d GDU . .
C6F C 0.7147(3) 0.8505(3) 0.1172(2) 0.067(4) Uani 1 1 d GDU . .
H6F H 0.6901 0.8208 0.1290 0.081 Uiso 1 1 calc R . .
C7F C 0.6973(2) 0.8737(3) 0.0951(2) 0.061(3) Uani 1 1 d GDU . .
H7F H 0.6609 0.8597 0.0917 0.074 Uiso 1 1 calc R . .
C8F C 0.7856(6) 0.8463(6) 0.1449(3) 0.066(4) Uani 1 1 d DU . .
C9F C 0.8043(6) 0.8314(5) 0.1645(3) 0.057(3) Uani 1 1 d DU . .
C10F C 0.8251(6) 0.8152(6) 0.1871(3) 0.065(4) Uani 1 1 d DU . .
C11F C 0.8440(6) 0.7999(6) 0.2071(3) 0.066(4) Uani 1 1 d DU . .
C12F C 0.8730(3) 0.7879(3) 0.23026(16) 0.052(3) Uani 1 1 d GDU . .
C13F C 0.9143(3) 0.7818(4) 0.21986(14) 0.063(3) Uani 1 1 d GDU . .
H13F H 0.9258 0.7893 0.1983 0.075 Uiso 1 1 calc R . .
C14F C 0.9388(3) 0.7646(4) 0.24105(17) 0.052(3) Uani 1 1 d GDU . .
H14F H 0.9670 0.7604 0.2339 0.062 Uiso 1 1 calc R . .
C15F C 0.9220(3) 0.7536(3) 0.27266(16) 0.038(3) Uani 1 1 d GDU . .
C16F C 0.8807(3) 0.7597(3) 0.28306(13) 0.038(3) Uani 1 1 d GDU . .
H16F H 0.8692 0.7522 0.3047 0.046 Uiso 1 1 calc R . .
C17F C 0.8562(3) 0.7769(3) 0.26186(18) 0.048(3) Uani 1 1 d GDU . .
H17F H 0.8280 0.7811 0.2690 0.058 Uiso 1 1 calc R . .
C18F C 0.9483(4) 0.7337(4) 0.2937(2) 0.035(2) Uani 1 1 d DU . .
O1G O 0.6711(3) 1.0951(3) -0.0324(2) 0.053(2) Uani 1 1 d DU . .
O2G O 0.6570(4) 1.0408(4) -0.0730(2) 0.067(2) Uani 1 1 d DU . .
O3G O 0.4192(3) 1.3156(3) -0.2952(2) 0.054(2) Uani 1 1 d DU . .
O4G O 0.3401(3) 1.2527(3) -0.27952(18) 0.042(2) Uani 1 1 d DU . .
C1G C 0.6557(6) 1.0786(5) -0.0590(3) 0.063(3) Uani 1 1 d DU . .
C2G C 0.6283(4) 1.1012(3) -0.0778(2) 0.059(3) Uani 1 1 d GDU . .
C3G C 0.5952(4) 1.0742(3) -0.1031(2) 0.070(4) Uani 1 1 d GDU . .
H3G H 0.5901 1.0410 -0.1093 0.084 Uiso 1 1 calc R . .
C4G C 0.5696(4) 1.0958(4) -0.1195(2) 0.085(4) Uani 1 1 d GDU . .
H4G H 0.5470 1.0774 -0.1368 0.102 Uiso 1 1 calc R . .
C5G C 0.5770(4) 1.1444(4) -0.1105(2) 0.084(4) Uani 1 1 d GDU . .
C6G C 0.6101(4) 1.1713(3) -0.0852(2) 0.090(4) Uani 1 1 d GDU . .
H6G H 0.6152 1.2045 -0.0790 0.108 Uiso 1 1 calc R . .
C7G C 0.6357(4) 1.1497(3) -0.06878(19) 0.064(3) Uani 1 1 d GDU . .
H7G H 0.6583 1.1682 -0.0515 0.077 Uiso 1 1 calc R . .
C8G C 0.5487(7) 1.1628(7) -0.1293(4) 0.108(6) Uani 1 1 d DU . .
C9G C 0.5278(8) 1.1823(8) -0.1440(5) 0.117(6) Uani 1 1 d DU . .
C10G C 0.4995(8) 1.1996(8) -0.1602(5) 0.120(6) Uani 1 1 d DU . .
C11G C 0.4816(7) 1.2142(7) -0.1812(4) 0.103(5) Uani 1 1 d DU . .
C12G C 0.4578(4) 1.2302(4) -0.2057(2) 0.084(4) Uani 1 1 d GDU . .
C13G C 0.4047(4) 1.2001(4) -0.2125(2) 0.091(5) Uani 1 1 d GDU . .
H13G H 0.3837 1.1685 -0.2011 0.109 Uiso 1 1 calc R . .
C14G C 0.3824(3) 1.2164(4) -0.2358(2) 0.066(4) Uani 1 1 d GDU . .
H14G H 0.3462 1.1958 -0.2405 0.080 Uiso 1 1 calc R . .
C15G C 0.4132(3) 1.2627(4) -0.25237(18) 0.048(3) Uani 1 1 d GDU . .
C16G C 0.4662(3) 1.2927(3) -0.2456(2) 0.079(4) Uani 1 1 d GDU . .
H16G H 0.4872 1.3244 -0.2569 0.094 Uiso 1 1 calc R . .
C17G C 0.4885(3) 1.2765(4) -0.2222(2) 0.085(4) Uani 1 1 d GDU . .
H17G H 0.5248 1.2970 -0.2176 0.103 Uiso 1 1 calc R . .
C18G C 0.3888(4) 1.2772(5) -0.2785(3) 0.052(3) Uani 1 1 d DU . .
O1S2 O 0.5715(3) 0.9912(3) -0.02148(19) 0.065(2) Uani 1 1 d GU . .
N1S2 N 0.5027(3) 0.9647(4) -0.0550(2) 0.116(5) Uani 1 1 d GU . .
C1S2 C 0.5320(3) 0.9923(3) -0.0307(2) 0.101(5) Uani 1 1 d GU . .
H1S2 H 0.5224 1.0144 -0.0196 0.121 Uiso 1 1 calc R . .
C2S2 C 0.5169(5) 0.9321(6) -0.0736(3) 0.113(6) Uani 1 1 d GU . .
H2S1 H 0.4910 0.9145 -0.0906 0.169 Uiso 1 1 calc R . .
H2S2 H 0.5177 0.9059 -0.0596 0.169 Uiso 1 1 calc R . .
H2S3 H 0.5515 0.9539 -0.0832 0.169 Uiso 1 1 calc R . .
C3S2 C 0.4579(5) 0.9690(7) -0.0657(4) 0.150(7) Uani 1 1 d GU . .
H3S1 H 0.4412 0.9455 -0.0839 0.225 Uiso 1 1 calc R . .
H3S2 H 0.4697 1.0051 -0.0722 0.225 Uiso 1 1 calc R . .
H3S3 H 0.4327 0.9591 -0.0481 0.225 Uiso 1 1 calc R . .
O1S3 O 0.5882(4) 1.0821(4) 0.0102(2) 0.074(3) Uani 1 1 d GU . .
N1S3 N 0.5840(6) 1.1564(4) 0.0105(3) 0.168(6) Uani 1 1 d GU . .
C1S3 C 0.6066(4) 1.1289(4) 0.0175(3) 0.135(6) Uani 1 1 d GU . .
H1S3 H 0.6388 1.1457 0.0288 0.162 Uiso 1 1 calc R . .
C2S3 C 0.5359(8) 1.1332(7) -0.0079(6) 0.235(10) Uani 1 1 d GU . .
H2S4 H 0.5246 1.1590 -0.0109 0.352 Uiso 1 1 calc R . .
H2S5 H 0.5087 1.1028 0.0036 0.352 Uiso 1 1 calc R . .
H2S6 H 0.5418 1.1221 -0.0288 0.352 Uiso 1 1 calc R . .
C3S3 C 0.6083(9) 1.2119(4) 0.0186(5) 0.220(9) Uani 1 1 d GU . .
H3S4 H 0.5857 1.2254 0.0114 0.330 Uiso 1 1 calc R . .
H3S5 H 0.6423 1.2312 0.0078 0.330 Uiso 1 1 calc R . .
H3S6 H 0.6133 1.2163 0.0418 0.330 Uiso 1 1 calc R . .
O1S O 0.7317(4) 0.2446(5) 0.0025(3) 0.138(5) Uani 1 1 d GU . .
N1S N 0.7961(3) 0.2254(3) 0.00957(18) 0.066(3) Uani 1 1 d GU . .
C1S C 0.7507(3) 0.2158(4) -0.0020(2) 0.092(5) Uani 1 1 d GU . .
H1S H 0.7312 0.1851 -0.0145 0.110 Uiso 1 1 calc R . .
C2S C 0.8283(4) 0.2729(4) 0.0277(4) 0.101(5) Uani 1 1 d GU . .
H2S7 H 0.8606 0.2737 0.0344 0.151 Uiso 1 1 calc R . .
H2S8 H 0.8091 0.2736 0.0466 0.151 Uiso 1 1 calc R . .
H2S9 H 0.8371 0.3034 0.0142 0.151 Uiso 1 1 calc R . .
C3S C 0.8176(5) 0.1914(5) 0.0026(4) 0.103(5) Uani 1 1 d GU . .
H3S7 H 0.8515 0.2050 0.0133 0.155 Uiso 1 1 calc R . .
H3S8 H 0.8222 0.1903 -0.0206 0.155 Uiso 1 1 calc R . .
H3S9 H 0.7936 0.1560 0.0104 0.155 Uiso 1 1 calc R . .
O1S4 O 0.1001(3) 0.7299(5) 0.1637(3) 0.122(4) Uani 1 1 d GU . .
N1S4 N 0.0126(4) 0.6888(4) 0.1564(3) 0.126(5) Uani 1 1 d GU . .
C1S4 C 0.0612(4) 0.7147(4) 0.1461(2) 0.139(6) Uani 1 1 d GU . .
H1S4 H 0.0669 0.7221 0.1238 0.167 Uiso 1 1 calc R . .
C2S4 C 0.0017(4) 0.6746(8) 0.1900(3) 0.168(8) Uani 1 1 d GU . .
H2SX H -0.0362 0.6556 0.1935 0.252 Uiso 1 1 calc R . .
H2SY H 0.0179 0.7062 0.2032 0.252 Uiso 1 1 calc R . .
H2SZ H 0.0161 0.6521 0.1959 0.252 Uiso 1 1 calc R . .
C3S4 C -0.0318(5) 0.6700(7) 0.1345(4) 0.157(7) Uani 1 1 d GU . .
H3SX H -0.0644 0.6518 0.1467 0.236 Uiso 1 1 calc R . .
H3SY H -0.0304 0.6459 0.1190 0.236 Uiso 1 1 calc R . .
H3SZ H -0.0303 0.6997 0.1232 0.236 Uiso 1 1 calc R . .
O1X O 0.7532(8) 0.8766(4) 0.0000 0.116(6) Uiso 0.98 2 d SP A 1
O2X O 0.3428(9) -0.0016(8) 0.1875(7) 0.219(10) Uiso 0.91 1 d P B 1
O3X O 0.7497(12) 0.3365(12) 0.0681(8) 0.210(12) Uiso 0.70 1 d P C 1
O4X O 0.6375(11) 0.3310(12) 0.0552(7) 0.229(13) Uiso 0.76 1 d P D 1
O5X O 0.2820(19) 0.7017(18) 0.2203(11) 0.232(18) Uiso 0.52 1 d P E 1
O6X O 0.960(2) 0.8686(19) 0.3406(12) 0.29(2) Uiso 0.59 1 d P F 1
O7X O 0.3837(19) 0.7760(18) 0.3199(12) 0.28(2) Uiso 0.65 1 d P G 1
O8X O 1.1228(17) 0.5316(17) 0.0401(10) 0.262(19) Uiso 0.61 1 d P H 1
O9X O 0.9676(12) 0.4083(11) 0.1846(7) 0.154(10) Uiso 0.56 1 d P I 1
O11X O 0.9496(18) 0.8995(18) -0.1921(11) 0.222(18) Uiso 0.49 1 d P . 1
O12X O 0.941(2) 0.965(2) 0.2740(14) 0.116(18) Uiso 0.24 1 d P J 1
013X O 1.0627(18) 0.9951(18) 0.1643(11) 0.207(18) Uiso 0.46 1 d P K 1
O14X O 0.6780(7) 0.3220(7) 0.8333 0.180(13) Uiso 0.73 2 d SP L 1
O15X O 0.3181(17) -0.0026(16) 0.0335(11) 0.167(16) Uiso 0.39 1 d P M 1
O16X O 0.307(2) -0.0627(19) -0.0299(12) 0.119(16) Uiso 0.27 1 d P N 1
O10X O 0.355(3) 0.770(3) 0.9886(19) 0.30(3) Uiso 0.44 1 d P O 2
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
_geom_angle_publ_flag
O1M Zn1 O4A 114.5(3) . 2_765 ?
O1M Zn1 O1B 108.7(3) . . ?
O4A Zn1 O1B 106.0(3) 2_765 . ?
O1M Zn1 O1A 115.7(3) . . ?
O4A Zn1 O1A 106.3(3) 2_765 . ?
O1B Zn1 O1A 104.8(3) . . ?
O1M Zn1 Zn2 34.2(2) . . ?
O4A Zn1 Zn2 134.5(2) 2_765 . ?
O1B Zn1 Zn2 75.8(2) . . ?
O1A Zn1 Zn2 117.3(2) . . ?
O1M Zn2 O1C 114.3(4) . . ?
O1M Zn2 O3B 118.3(3) . 3_664 ?
O1C Zn2 O3B 107.5(4) . 3_664 ?
O1M Zn2 O2B 108.1(3) . . ?
O1C Zn2 O2B 102.8(4) . . ?
O3B Zn2 O2B 104.2(4) 3_664 . ?
O1M Zn2 Zn1 34.5(2) . . ?
O1C Zn2 Zn1 120.7(3) . . ?
O3B Zn2 Zn1 131.2(3) 3_664 . ?
O2B Zn2 Zn1 73.7(2) . . ?
O1M Zn2 Zn4 36.1(2) . . ?
O1C Zn2 Zn4 79.0(3) . . ?
O3B Zn2 Zn4 127.2(3) 3_664 . ?
O2B Zn2 Zn4 125.8(2) . . ?
Zn1 Zn2 Zn4 60.81(4) . . ?
O1M Zn2 Zn3 36.4(2) . . ?
O1C Zn2 Zn3 132.6(3) . . ?
O3B Zn2 Zn3 81.9(3) 3_664 . ?
O2B Zn2 Zn3 120.2(2) . . ?
Zn1 Zn2 Zn3 60.73(4) . . ?
Zn4 Zn2 Zn3 60.51(5) . . ?
O2A Zn3 O1M 104.7(3) . . ?
O2A Zn3 O4B 95.5(4) . 3_664 ?
O1M Zn3 O4B 102.3(3) . 3_664 ?
O2A Zn3 O4C 93.1(6) . 3_774 ?
O1M Zn3 O4C 97.0(6) . 3_774 ?
O4B Zn3 O4C 156.1(7) 3_664 3_774 ?
O2A Zn3 Zn2 115.1(2) . . ?
O1M Zn3 Zn2 34.5(2) . . ?
O4B Zn3 Zn2 68.8(3) 3_664 . ?
O4C Zn3 Zn2 126.5(5) 3_774 . ?
O3C Zn4 O1M 116.5(5) 3_774 . ?
O3C Zn4 O2C 136.6(7) 3_774 . ?
O1M Zn4 O2C 102.4(4) . . ?
O3C Zn4 O3A 97.9(5) 3_774 2_765 ?
O1M Zn4 O3A 102.6(3) . 2_765 ?
O2C Zn4 O3A 91.4(5) . 2_765 ?
O3C Zn4 Zn2 138.3(4) 3_774 . ?
O1M Zn4 Zn2 34.6(2) . . ?
O2C Zn4 Zn2 70.2(3) . . ?
O3A Zn4 Zn2 115.0(3) 2_765 . ?
Zn2 O1M Zn1 111.3(3) . . ?
Zn2 O1M Zn4 109.3(3) . . ?
Zn1 O1M Zn4 110.4(3) . . ?
Zn2 O1M Zn3 109.1(3) . . ?
Zn1 O1M Zn3 109.6(3) . . ?
Zn4 O1M Zn3 107.1(3) . . ?
C1A O1A Zn1 122.8(7) . . ?
C1A O2A Zn3 136.6(7) . . ?
C18A O3A Zn4 134.9(8) . 3_674 ?
C18A O4A Zn1 122.8(7) . 3_674 ?
O1A C1A O2A 125.7(9) . . ?
O1A C1A C2A 117.3(9) . . ?
O2A C1A C2A 116.4(8) . . ?
C3A C2A C7A 120.0 . . ?
C3A C2A C1A 120.7(6) . . ?
C7A C2A C1A 119.3(6) . . ?
C2A C3A C4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A C8A 119.4(7) . . ?
C6A C5A C8A 120.4(7) . . ?
C7A C6A C5A 120.0 . . ?
C6A C7A C2A 120.0 . . ?
C9A C8A C5A 176.0(15) . . ?
C8A C9A C10A 178(2) . . ?
C11A C10A C9A 173(2) . . ?
C10A C11A C12A 178.8(19) . . ?
C13A C12A C17A 120.0 . . ?
C13A C12A C11A 120.6(9) . . ?
C17A C12A C11A 119.2(9) . . ?
C12A C13A C14A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A C18A 120.6(7) . . ?
C14A C15A C18A 119.4(7) . . ?
C15A C16A C17A 120.0 . . ?
C16A C17A C12A 120.0 . . ?
O3A C18A O4A 124.9(10) . . ?
O3A C18A C15A 117.2(9) . . ?
O4A C18A C15A 117.5(9) . . ?
C1B O1B Zn1 127.3(7) . . ?
C1B O2B Zn2 130.1(7) . . ?
C18B O3B Zn2 122.2(7) . 2_655 ?
C18B O4B Zn3 135.7(8) . 2_655 ?
O2B C1B O1B 123.4(9) . . ?
O2B C1B C2B 118.2(8) . . ?
O1B C1B C2B 118.3(8) . . ?
C3B C2B C7B 120.0 . . ?
C3B C2B C1B 119.8(6) . . ?
C7B C2B C1B 120.1(6) . . ?
C4B C3B C2B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B C8B 121.8(7) . . ?
C4B C5B C8B 118.2(7) . . ?
C5B C6B C7B 120.0 . . ?
C6B C7B C2B 120.0 . . ?
C9B C8B C5B 170.8(15) . . ?
C8B C9B C10B 174.4(17) . . ?
C11B C10B C9B 175.8(16) . . ?
C10B C11B C12B 175.3(17) . . ?
C13B C12B C17B 120.0 . . ?
C13B C12B C11B 119.7(7) . . ?
C17B C12B C11B 119.6(7) . . ?
C12B C13B C14B 120.0 . . ?
C13B C14B C15B 120.0 . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B C18B 119.6(6) . . ?
C14B C15B C18B 120.1(6) . . ?
C15B C16B C17B 120.0 . . ?
C16B C17B C12B 120.0 . . ?
O3B C18B O4B 124.4(10) . . ?
O3B C18B C15B 119.0(9) . . ?
O4B C18B C15B 116.3(9) . . ?
C1C O1C Zn2 126.6(9) . . ?
C1C O2C Zn4 137.9(10) . . ?
C18C O3C Zn4 123.6(12) . 2_755 ?
C18C O4C Zn3 133.7(16) . 2_755 ?
O1C C1C O2C 121.0(14) . . ?
O1C C1C C2C 120.9(12) . . ?
O2C C1C C2C 112.5(12) . . ?
C3C C2C C7C 120.0 . . ?
C3C C2C C1C 121.5(10) . . ?
C7C C2C C1C 117.8(10) . . ?
C2C C3C C4C 120.0 . . ?
C5C C4C C3C 120.0 . . ?
C6C C5C C4C 120.0 . . ?
C6C C5C C8C 122.9(13) . . ?
C4C C5C C8C 116.4(13) . . ?
C7C C6C C5C 120.0 . . ?
C6C C7C C2C 120.0 . . ?
C9C C8C C5C 163(3) . . ?
C8C C9C C10C 159(3) . . ?
C11C C10C C9C 150(3) . . ?
C10C C11C C12C 162(3) . . ?
C13C C12C C17C 120.0 . . ?
C13C C12C C11C 121.5(13) . . ?
C17C C12C C11C 118.3(13) . . ?
C14C C13C C12C 120.0 . . ?
C13C C14C C15C 120.0 . . ?
C14C C15C C16C 120.0 . . ?
C14C C15C C18C 117.2(11) . . ?
C16C C15C C18C 122.4(10) . . ?
C17C C16C C15C 120.0 . . ?
C16C C17C C12C 120.0 . . ?
O3C C18C O4C 125.3(17) . . ?
O3C C18C C15C 117.0(14) . . ?
O4C C18C C15C 115.3(14) . . ?
O2M Zn5 O1E 115.2(3) . . ?
O2M Zn5 O4E 116.7(3) . 3_564 ?
O1E Zn5 O4E 105.2(3) . 3_564 ?
O2M Zn5 O1F 109.5(3) . . ?
O1E Zn5 O1F 105.3(3) . . ?
O4E Zn5 O1F 103.8(3) 3_564 . ?
O2M Zn5 Zn8 36.4(2) . . ?
O1E Zn5 Zn8 127.9(2) . . ?
O4E Zn5 Zn8 80.4(2) 3_564 . ?
O1F Zn5 Zn8 123.9(2) . . ?
O2M Zn5 Zn7 35.8(2) . . ?
O1E Zn5 Zn7 129.6(2) . . ?
O4E Zn5 Zn7 124.3(2) 3_564 . ?
O1F Zn5 Zn7 73.8(2) . . ?
Zn8 Zn5 Zn7 59.98(4) . . ?
O2M Zn6 O1S3 168.4(4) . . ?
O2M Zn6 O3G 99.8(3) . 2_775 ?
O1S3 Zn6 O3G 89.9(4) . 2_775 ?
O2M Zn6 O2E 94.5(3) . . ?
O1S3 Zn6 O2E 91.3(4) . . ?
O3G Zn6 O2E 93.4(4) 2_775 . ?
O2M Zn6 O1S2 84.4(3) . . ?
O1S3 Zn6 O1S2 85.3(4) . . ?
O3G Zn6 O1S2 172.7(3) 2_775 . ?
O2E Zn6 O1S2 92.2(3) . . ?
O2M Zn6 O1G 88.8(3) . . ?
O1S3 Zn6 O1G 85.2(4) . . ?
O3G Zn6 O1G 87.2(3) 2_775 . ?
O2E Zn6 O1G 176.5(3) . . ?
O1S2 Zn6 O1G 87.0(3) . . ?
O2M Zn6 Zn8 36.08(19) . . ?
O1S3 Zn6 Zn8 133.2(3) . . ?
O3G Zn6 Zn8 115.8(2) 2_775 . ?
O2E Zn6 Zn8 122.9(2) . . ?
O1S2 Zn6 Zn8 64.5(2) . . ?
O1G Zn6 Zn8 59.7(2) . . ?
O4G Zn7 O2M 113.1(3) 2_775 . ?
O4G Zn7 O2F 102.5(3) 2_775 . ?
O2M Zn7 O2F 112.6(3) . . ?
O4G Zn7 O3F 109.5(3) 2_775 3_674 ?
O2M Zn7 O3F 115.2(3) . 3_674 ?
O2F Zn7 O3F 102.8(3) . 3_674 ?
O4G Zn7 Zn8 135.6(2) 2_775 . ?
O2M Zn7 Zn8 36.5(2) . . ?
O2F Zn7 Zn8 118.3(2) . . ?
O3F Zn7 Zn8 79.2(2) 3_674 . ?
O4G Zn7 Zn5 118.1(2) 2_775 . ?
O2M Zn7 Zn5 34.76(19) . . ?
O2F Zn7 Zn5 78.2(2) . . ?
O3F Zn7 Zn5 131.1(2) 3_674 . ?
Zn8 Zn7 Zn5 59.47(4) . . ?
O2G Zn8 O2M 124.8(3) . . ?
O2G Zn8 O3E 105.0(4) . 3_564 ?
O2M Zn8 O3E 109.4(3) . 3_564 ?
O2G Zn8 O4F 105.2(4) . 3_674 ?
O2M Zn8 O4F 107.6(3) . 3_674 ?
O3E Zn8 O4F 102.7(4) 3_564 3_674 ?
O2G Zn8 Zn5 140.5(3) . . ?
O2M Zn8 Zn5 35.5(2) . . ?
O3E Zn8 Zn5 74.0(2) 3_564 . ?
O4F Zn8 Zn5 113.6(3) 3_674 . ?
O2G Zn8 Zn7 130.0(3) . . ?
O2M Zn8 Zn7 36.7(2) . . ?
O3E Zn8 Zn7 124.6(2) 3_564 . ?
O4F Zn8 Zn7 71.6(2) 3_674 . ?
Zn5 Zn8 Zn7 60.55(4) . . ?
O2G Zn8 Zn6 88.2(3) . . ?
O2M Zn8 Zn6 37.01(19) . . ?
O3E Zn8 Zn6 121.0(2) 3_564 . ?
O4F Zn8 Zn6 129.3(2) 3_674 . ?
Zn5 Zn8 Zn6 61.91(4) . . ?
Zn7 Zn8 Zn6 63.10(4) . . ?
Zn5 O2M Zn8 108.1(3) . . ?
Zn5 O2M Zn7 109.4(3) . . ?
Zn8 O2M Zn7 106.9(3) . . ?
Zn5 O2M Zn6 112.1(3) . . ?
Zn8 O2M Zn6 106.9(3) . . ?
Zn7 O2M Zn6 113.2(3) . . ?
C1E O1E Zn5 118.8(7) . . ?
C1E O2E Zn6 132.7(8) . . ?
C18E O3E Zn8 133.4(7) . 2_665 ?
C18E O4E Zn5 124.3(7) . 2_665 ?
O1E C1E O2E 125.8(10) . . ?
O1E C1E C2E 116.8(9) . . ?
O2E C1E C2E 117.4(9) . . ?
C3E C2E C7E 120.0 . . ?
C3E C2E C1E 120.9(7) . . ?
C7E C2E C1E 119.1(7) . . ?
C2E C3E C4E 120.0 . . ?
C3E C4E C5E 120.0 . . ?
C6E C5E C4E 120.0 . . ?
C6E C5E C8E 120.5(10) . . ?
C4E C5E C8E 118.8(10) . . ?
C5E C6E C7E 120.0 . . ?
C6E C7E C2E 120.0 . . ?
C9E C8E C5E 167.9(19) . . ?
C8E C9E C10E 168(2) . . ?
C11E C10E C9E 170.3(19) . . ?
C10E C11E C12E 173.2(16) . . ?
C13E C12E C17E 120.0 . . ?
C13E C12E C11E 118.3(7) . . ?
C17E C12E C11E 121.5(7) . . ?
C14E C13E C12E 120.0 . . ?
C13E C14E C15E 120.0 . . ?
C16E C15E C14E 120.0 . . ?
C16E C15E C18E 120.0(6) . . ?
C14E C15E C18E 119.8(6) . . ?
C15E C16E C17E 120.0 . . ?
C16E C17E C12E 120.0 . . ?
O4E C18E O3E 126.5(9) . . ?
O4E C18E C15E 119.1(8) . . ?
O3E C18E C15E 114.3(8) . . ?
C1F O1F Zn5 132.0(7) . . ?
C1F O2F Zn7 126.8(7) . . ?
C18F O3F Zn7 122.5(7) . 2_765 ?
C18F O4F Zn8 129.3(7) . 2_765 ?
O1F C1F O2F 124.8(9) . . ?
O1F C1F C2F 117.3(8) . . ?
O2F C1F C2F 117.9(8) . . ?
C3F C2F C7F 120.0 . . ?
C3F C2F C1F 120.1(6) . . ?
C7F C2F C1F 119.8(6) . . ?
C4F C3F C2F 120.0 . . ?
C3F C4F C5F 120.0 . . ?
C6F C5F C4F 120.0 . . ?
C6F C5F C8F 119.7(8) . . ?
C4F C5F C8F 120.3(8) . . ?
C5F C6F C7F 120.0 . . ?
C6F C7F C2F 120.0 . . ?
C9F C8F C5F 172.8(16) . . ?
C8F C9F C10F 178.7(16) . . ?
C11F C10F C9F 178.7(16) . . ?
C10F C11F C12F 172.6(17) . . ?
C13F C12F C17F 120.0 . . ?
C13F C12F C11F 119.2(7) . . ?
C17F C12F C11F 120.4(7) . . ?
C14F C13F C12F 120.0 . . ?
C13F C14F C15F 120.0 . . ?
C16F C15F C14F 120.0 . . ?
C16F C15F C18F 122.4(6) . . ?
C14F C15F C18F 117.5(6) . . ?
C17F C16F C15F 120.0 . . ?
C16F C17F C12F 120.0 . . ?
O4F C18F O3F 126.3(9) . . ?
O4F C18F C15F 117.0(8) . . ?
O3F C18F C15F 116.6(8) . . ?
C1G O1G Zn6 120.2(9) . . ?
C1G O2G Zn8 110.3(7) . . ?
C18G O3G Zn6 137.8(8) . 3_574 ?
C18G O4G Zn7 122.0(7) . 3_574 ?
O1G C1G O2G 126.8(10) . . ?
O1G C1G C2G 118.8(10) . . ?
O2G C1G C2G 114.2(9) . . ?
C3G C2G C7G 120.0 . . ?
C3G C2G C1G 121.6(7) . . ?
C7G C2G C1G 118.4(7) . . ?
C2G C3G C4G 120.0 . . ?
C5G C4G C3G 120.0 . . ?
C6G C5G C4G 120.0 . . ?
C6G C5G C8G 125.0(10) . . ?
C4G C5G C8G 115.0(10) . . ?
C5G C6G C7G 120.0 . . ?
C6G C7G C2G 120.0 . . ?
C9G C8G C5G 174(2) . . ?
C8G C9G C10G 174(2) . . ?
C11G C10G C9G 163(2) . . ?
C10G C11G C12G 177(2) . . ?
C13G C12G C17G 120.0 . . ?
C13G C12G C11G 120.8(9) . . ?
C17G C12G C11G 119.2(9) . . ?
C12G C13G C14G 120.0 . . ?
C15G C14G C13G 120.0 . . ?
C14G C15G C16G 120.0 . . ?
C14G C15G C18G 118.6(7) . . ?
C16G C15G C18G 121.3(7) . . ?
C15G C16G C17G 120.0 . . ?
C16G C17G C12G 120.0 . . ?
O4G C18G O3G 127.2(10) . . ?
O4G C18G C15G 116.2(9) . . ?
O3G C18G C15G 116.2(9) . . ?
C1S2 O1S2 Zn6 125.8(5) . . ?
C1S2 N1S2 C2S2 120.3 . . ?
C1S2 N1S2 C3S2 121.7 . . ?
C2S2 N1S2 C3S2 117.8 . . ?
O1S2 C1S2 N1S2 123.8 . . ?
C1S3 O1S3 Zn6 123.5(6) . . ?
C1S3 N1S3 C2S3 120.3 . . ?
C1S3 N1S3 C3S3 121.7 . . ?
C2S3 N1S3 C3S3 117.8 . . ?
O1S3 C1S3 N1S3 123.8 . . ?
C1S N1S C2S 120.3 . . ?
C1S N1S C3S 121.7 . . ?
C2S N1S C3S 117.8 . . ?
O1S C1S N1S 123.8 . . ?
C1S4 N1S4 C2S4 120.3 . . ?
C1S4 N1S4 C3S4 121.7 . . ?
C2S4 N1S4 C3S4 117.8 . . ?
O1S4 C1S4 N1S4 123.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1M 1.909(7) . ?
Zn1 O4A 1.941(8) 2_765 ?
Zn1 O1B 1.965(7) . ?
Zn1 O1A 1.976(8) . ?
Zn1 Zn2 3.1373(18) . ?
Zn2 O1M 1.891(7) . ?
Zn2 O1C 1.935(9) . ?
Zn2 O3B 1.968(8) 3_664 ?
Zn2 O2B 1.981(7) . ?
Zn2 Zn4 3.144(2) . ?
Zn2 Zn3 3.158(2) . ?
Zn3 O2A 1.965(7) . ?
Zn3 O1M 1.985(7) . ?
Zn3 O4B 1.999(9) 3_664 ?
Zn3 O4C 2.059(17) 3_774 ?
Zn4 O3C 1.896(13) 3_774 ?
Zn4 O1M 1.963(7) . ?
Zn4 O2C 1.985(12) . ?
Zn4 O3A 1.994(9) 2_765 ?
O1A C1A 1.254(10) . ?
O2A C1A 1.285(10) . ?
O3A C18A 1.236(11) . ?
O3A Zn4 1.994(9) 3_674 ?
O4A C18A 1.246(10) . ?
O4A Zn1 1.941(8) 3_674 ?
C1A C2A 1.476(10) . ?
C2A C3A 1.3900 . ?
C2A C7A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C5A C8A 1.453(11) . ?
C6A C7A 1.3900 . ?
C8A C9A 1.183(12) . ?
C9A C10A 1.363(13) . ?
C10A C11A 1.200(12) . ?
C11A C12A 1.443(11) . ?
C12A C13A 1.3900 . ?
C12A C17A 1.3900 . ?
C13A C14A 1.3900 . ?
C14A C15A 1.3900 . ?
C15A C16A 1.3900 . ?
C15A C18A 1.493(10) . ?
C16A C17A 1.3900 . ?
O1B C1B 1.258(10) . ?
O2B C1B 1.244(10) . ?
O3B C18B 1.233(11) . ?
O3B Zn2 1.968(8) 2_655 ?
O4B C18B 1.281(11) . ?
O4B Zn3 1.999(9) 2_655 ?
C1B C2B 1.477(9) . ?
C2B C3B 1.3900 . ?
C2B C7B 1.3900 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C5B C6B 1.3900 . ?
C5B C8B 1.451(10) . ?
C6B C7B 1.3900 . ?
C8B C9B 1.192(12) . ?
C9B C10B 1.349(12) . ?
C10B C11B 1.191(12) . ?
C11B C12B 1.462(10) . ?
C12B C13B 1.3900 . ?
C12B C17B 1.3900 . ?
C13B C14B 1.3900 . ?
C14B C15B 1.3900 . ?
C15B C16B 1.3900 . ?
C15B C18B 1.483(10) . ?
C16B C17B 1.3900 . ?
O1C C1C 1.196(12) . ?
O2C C1C 1.254(13) . ?
O3C C18C 1.212(13) . ?
O3C Zn4 1.896(13) 2_755 ?
O4C C18C 1.243(14) . ?
O4C Zn3 2.058(16) 2_755 ?
C1C C2C 1.474(12) . ?
C2C C3C 1.3900 . ?
C2C C7C 1.3900 . ?
C3C C4C 1.3900 . ?
C4C C5C 1.3900 . ?
C5C C6C 1.3900 . ?
C5C C8C 1.436(13) . ?
C6C C7C 1.3900 . ?
C8C C9C 1.192(14) . ?
C9C C10C 1.388(15) . ?
C10C C11C 1.235(15) . ?
C11C C12C 1.441(13) . ?
C12C C13C 1.3900 . ?
C12C C17C 1.3900 . ?
C13C C14C 1.3900 . ?
C14C C15C 1.3900 . ?
C15C C16C 1.3900 . ?
C15C C18C 1.514(13) . ?
C16C C17C 1.3900 . ?
Zn5 O2M 1.896(7) . ?
Zn5 O1E 1.924(7) . ?
Zn5 O4E 1.960(7) 3_564 ?
Zn5 O1F 1.985(7) . ?
Zn5 Zn8 3.1022(19) . ?
Zn5 Zn7 3.1362(18) . ?
Zn6 O2M 1.980(7) . ?
Zn6 O1S3 1.995(8) . ?
Zn6 O3G 2.020(9) 2_775 ?
Zn6 O2E 2.022(9) . ?
Zn6 O1S2 2.145(7) . ?
Zn6 O1G 2.272(8) . ?
Zn6 Zn8 3.1465(19) . ?
Zn7 O4G 1.934(8) 2_775 ?
Zn7 O2M 1.946(7) . ?
Zn7 O2F 1.956(8) . ?
Zn7 O3F 1.966(8) 3_674 ?
Zn7 Zn8 3.1184(18) . ?
Zn8 O2G 1.898(8) . ?
Zn8 O2M 1.937(7) . ?
Zn8 O3E 1.942(8) 3_564 ?
Zn8 O4F 1.990(8) 3_674 ?
O1E C1E 1.233(10) . ?
O2E C1E 1.258(10) . ?
O3E C18E 1.271(10) . ?
O3E Zn8 1.942(8) 2_665 ?
O4E C18E 1.254(10) . ?
O4E Zn5 1.960(7) 2_665 ?
C1E C2E 1.511(10) . ?
C2E C3E 1.3900 . ?
C2E C7E 1.3900 . ?
C3E C4E 1.3900 . ?
C4E C5E 1.3900 . ?
C5E C6E 1.3900 . ?
C5E C8E 1.443(11) . ?
C6E C7E 1.3900 . ?
C8E C9E 1.183(13) . ?
C9E C10E 1.380(13) . ?
C10E C11E 1.183(12) . ?
C11E C12E 1.434(11) . ?
C12E C13E 1.3900 . ?
C12E C17E 1.3900 . ?
C13E C14E 1.3900 . ?
C14E C15E 1.3900 . ?
C15E C16E 1.3900 . ?
C15E C18E 1.494(10) . ?
C16E C17E 1.3900 . ?
O1F C1F 1.254(10) . ?
O2F C1F 1.264(10) . ?
O3F C18F 1.268(10) . ?
O3F Zn7 1.966(8) 2_765 ?
O4F C18F 1.231(10) . ?
O4F Zn8 1.990(8) 2_765 ?
C1F C2F 1.480(10) . ?
C2F C3F 1.3900 . ?
C2F C7F 1.3900 . ?
C3F C4F 1.3900 . ?
C4F C5F 1.3900 . ?
C5F C6F 1.3900 . ?
C5F C8F 1.444(10) . ?
C6F C7F 1.3900 . ?
C8F C9F 1.189(12) . ?
C9F C10F 1.338(13) . ?
C10F C11F 1.211(12) . ?
C11F C12F 1.449(10) . ?
C12F C13F 1.3900 . ?
C12F C17F 1.3900 . ?
C13F C14F 1.3900 . ?
C14F C15F 1.3900 . ?
C15F C16F 1.3900 . ?
C15F C18F 1.474(9) . ?
C16F C17F 1.3900 . ?
O1G C1G 1.209(11) . ?
O2G C1G 1.279(11) . ?
O3G C18G 1.248(11) . ?
O3G Zn6 2.020(8) 3_574 ?
O4G C18G 1.246(11) . ?
O4G Zn7 1.934(8) 3_574 ?
C1G C2G 1.499(10) . ?
C2G C3G 1.3900 . ?
C2G C7G 1.3900 . ?
C3G C4G 1.3900 . ?
C4G C5G 1.3900 . ?
C5G C6G 1.3900 . ?
C5G C8G 1.435(11) . ?
C6G C7G 1.3900 . ?
C8G C9G 1.204(12) . ?
C9G C10G 1.357(13) . ?
C10G C11G 1.213(13) . ?
C11G C12G 1.446(11) . ?
C12G C13G 1.3900 . ?
C12G C17G 1.3900 . ?
C13G C14G 1.3900 . ?
C14G C15G 1.3900 . ?
C15G C16G 1.3900 . ?
C15G C18G 1.483(10) . ?
C16G C17G 1.3900 . ?
O1S2 C1S2 1.2441 . ?
N1S2 C1S2 1.3169 . ?
N1S2 C2S2 1.4518 . ?
N1S2 C3S2 1.4616 . ?
O1S3 C1S3 1.2442 . ?
N1S3 C1S3 1.3168 . ?
N1S3 C2S3 1.4519 . ?
N1S3 C3S3 1.4617 . ?
O1S C1S 1.2441 . ?
N1S C1S 1.3170 . ?
N1S C2S 1.4517 . ?
N1S C3S 1.4617 . ?
O1S4 C1S4 1.2439 . ?
N1S4 C1S4 1.3169 . ?
N1S4 C2S4 1.4520 . ?
N1S4 C3S4 1.4617 . ?
O11X 013X 1.73(6) 3_674 ?
013X O11X 1.73(6) 2_765 ?
