#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/78/1507800.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_1507800
loop_
_publ_author_name
'Tranchemontagne, David J.'
'Park, Kyo Sung'
'Furukawa, Hiroyasu'
'Eckert, Juergen'
'Knobler, Carolyn B.'
'Yaghi, Omar M.'
_publ_section_title
;
 Hydrogen Storage in New Metal--Organic Frameworks
;
_journal_issue                   24
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              13143
_journal_paper_doi               10.1021/jp302356q
_journal_volume                  116
_journal_year                    2012
_chemical_formula_moiety         'C54 H24 O13 Zn4'
_chemical_formula_sum            'C54 H24 O13 Zn4'
_chemical_formula_weight         1142.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           153
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2 (0 0 2)'
_symmetry_space_group_name_H-M   'P 32 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            12
_cell_length_a                   31.114(2)
_cell_length_b                   31.114(2)
_cell_length_c                   39.280(3)
_cell_measurement_reflns_used    2027
_cell_measurement_temperature    258(2)
_cell_measurement_theta_max      26.18
_cell_measurement_theta_min      2.45
_cell_volume                     32932(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      258(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0760
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            231155
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         0.76
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
 no absorption correction was applied
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.691
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             6864
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1281
_refine_ls_number_reflns         37455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1573P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2221
_refine_ls_wR_factor_ref         0.2338
_reflns_number_gt                25950
_reflns_number_total             37455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp302356q_si_002.cif
_cod_data_source_block           p3212_1na
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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 

 Adding full bibliography for 1507796--1507800.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        32931(4)
_cod_original_sg_symbol_H-M      P3(2)12
_cod_database_code               1507800
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-y, -x, -z+1/3'
'-x+y, y, -z+2/3'
'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
Zn1 Zn 0.32760(3) 0.32781(2) 0.45777(2) 0.04524(19) Uani 1 1 d .
Zn2 Zn 0.26227(2) 0.29772(3) 0.52533(2) 0.0460(2) Uani 1 1 d .
Zn3 Zn 0.36614(2) 0.29935(2) 0.52337(2) 0.03528(16) Uani 1 1 d .
Zn4 Zn 0.36460(2) 0.40031(2) 0.520074(18) 0.03643(16) Uani 1 1 d .
O1C O 0.33127(11) 0.33239(10) 0.50668(9) 0.0318(8) Uani 1 1 d .
O1 O 0.2679(3) 0.2960(3) 0.4348(2) 0.141(3) Uani 1 1 d .
O2 O 0.2152(4) 0.2730(4) 0.4902(3) 0.211(5) Uani 1 1 d .
O3 O -0.2549(2) 0.0097(3) 0.22799(14) 0.0971(19) Uani 1 1 d .
O4 O -0.2517(2) 0.0804(3) 0.22342(17) 0.104(2) Uani 1 1 d .
O5 O 0.3678(2) 0.3001(2) 0.44286(13) 0.0747(15) Uani 1 1 d .
O6 O 0.38990(17) 0.27209(18) 0.48754(11) 0.0585(12) Uani 1 1 d .
O7 O 0.65312(18) 0.07897(17) 0.21481(11) 0.0614(12) Uani 1 1 d .
O8 O 0.58590(18) 0.0067(2) 0.21672(13) 0.0676(13) Uani 1 1 d .
O9 O 0.3649(2) 0.39659(19) 0.43858(13) 0.0708(13) Uani 1 1 d .
O10 O 0.39663(19) 0.44693(18) 0.48151(13) 0.0662(13) Uani 1 1 d .
O11 O 0.6464(2) 0.9117(2) 0.21997(16) 0.0905(18) Uani 1 1 d .
O12 O 0.5771(2) 0.90118(19) 0.20850(14) 0.0786(15) Uani 1 1 d .
C1 C 0.2234(4) 0.2817(4) 0.4577(3) 0.102(3) Uani 1 1 d .
C2 C 0.1805(4) 0.2639(5) 0.4312(3) 0.114(4) Uani 1 1 d .
C3 C 0.1406(5) 0.2594(6) 0.4497(3) 0.149(5) Uani 1 1 d .
H3 H 0.1432 0.2705 0.4720 0.178 Uiso 1 1 calc R
C4 C 0.0962(4) 0.2365(4) 0.4314(3) 0.105(3) Uani 1 1 d .
H4 H 0.0685 0.2341 0.4422 0.126 Uiso 1 1 calc R
C5 C 0.0893(4) 0.2176(5) 0.3996(3) 0.120(4) Uani 1 1 d .
C6 C 0.1314(5) 0.2216(5) 0.3829(3) 0.128(4) Uani 1 1 d .
H6 H 0.1286 0.2089 0.3611 0.153 Uiso 1 1 calc R
C7 C 0.1772(4) 0.2446(4) 0.3993(3) 0.120(4) Uani 1 1 d .
H7 H 0.2051 0.2468 0.3889 0.144 Uiso 1 1 calc R
C8 C 0.0463(4) 0.1937(5) 0.3811(3) 0.117(4) Uani 1 1 d .
C9 C 0.0087(4) 0.1697(4) 0.3593(3) 0.115(3) Uani 1 1 d .
C10 C -0.0413(5) 0.1515(5) 0.3461(3) 0.127(4) Uani 1 1 d .
C11 C -0.0798(4) 0.1287(5) 0.3351(3) 0.135(4) Uani 1 1 d .
C12 C -0.1136(4) 0.1120(5) 0.3058(3) 0.113(3) Uani 1 1 d .
C13 C -0.1418(4) 0.0642(4) 0.2995(3) 0.114(4) Uani 1 1 d .
H13 H -0.1349 0.0418 0.3104 0.137 Uiso 1 1 calc R
C14 C -0.1817(4) 0.0463(4) 0.2771(3) 0.122(4) Uani 1 1 d .
H14 H -0.2016 0.0121 0.2749 0.147 Uiso 1 1 calc R
C15 C -0.1927(4) 0.0748(4) 0.2590(3) 0.096(3) Uani 1 1 d .
C16 C -0.1637(5) 0.1251(5) 0.2641(3) 0.129(4) Uani 1 1 d .
H16 H -0.1702 0.1470 0.2522 0.155 Uiso 1 1 calc R
C17 C -0.1252(5) 0.1429(5) 0.2869(3) 0.128(4) Uani 1 1 d .
H17 H -0.1059 0.1771 0.2898 0.154 Uiso 1 1 calc R
C18 C -0.2350(3) 0.0540(4) 0.2348(2) 0.089(3) Uani 1 1 d .
C19 C 0.3862(3) 0.2778(3) 0.45497(19) 0.068(2) Uani 1 1 d .
C20 C 0.4011(4) 0.2491(4) 0.4325(2) 0.088(3) Uani 1 1 d .
C21 C 0.4149(4) 0.2663(4) 0.3989(2) 0.105(3) Uani 1 1 d .
H21 H 0.4084 0.2904 0.3905 0.127 Uiso 1 1 calc R
C22 C 0.4379(4) 0.2482(4) 0.3783(3) 0.101(3) Uani 1 1 d .
H22 H 0.4506 0.2621 0.3571 0.122 Uiso 1 1 calc R
C23 C 0.4413(4) 0.2076(4) 0.3906(3) 0.099(3) Uani 1 1 d .
C24 C 0.4283(3) 0.1911(3) 0.4227(2) 0.084(3) Uani 1 1 d .
H24 H 0.4327 0.1653 0.4305 0.101 Uiso 1 1 calc R
C25 C 0.4088(4) 0.2115(4) 0.4441(3) 0.105(3) Uani 1 1 d .
H25 H 0.4008 0.2002 0.4664 0.126 Uiso 1 1 calc R
C26 C 0.4611(4) 0.1828(4) 0.3694(2) 0.102(3) Uani 1 1 d .
C27 C 0.4798(4) 0.1682(4) 0.3463(3) 0.106(3) Uani 1 1 d .
C28 C 0.4975(4) 0.1445(4) 0.3292(3) 0.095(3) Uani 1 1 d .
C29 C 0.5170(4) 0.1338(4) 0.3082(3) 0.103(3) Uani 1 1 d .
C30 C 0.5373(4) 0.1065(4) 0.2845(3) 0.102(3) Uani 1 1 d .
C31 C 0.5858(4) 0.1417(3) 0.2709(2) 0.099(3) Uani 1 1 d .
H31 H 0.6016 0.1757 0.2750 0.118 Uiso 1 1 calc R
C32 C 0.6059(4) 0.1198(3) 0.2514(2) 0.089(3) Uani 1 1 d .
H32 H 0.6376 0.1401 0.2427 0.107 Uiso 1 1 calc R
C33 C 0.5834(3) 0.0712(4) 0.2440(2) 0.088(3) Uani 1 1 d .
C34 C 0.5364(4) 0.0405(4) 0.2567(3) 0.114(4) Uani 1 1 d .
H34 H 0.5195 0.0069 0.2512 0.137 Uiso 1 1 calc R
C35 C 0.5142(5) 0.0603(5) 0.2782(3) 0.123(4) Uani 1 1 d .
H35 H 0.4830 0.0398 0.2876 0.148 Uiso 1 1 calc R
C36 C 0.6091(4) 0.0497(3) 0.2252(2) 0.083(3) Uani 1 1 d .
C37 C 0.3898(3) 0.4379(3) 0.4514(2) 0.080(2) Uani 1 1 d .
C38 C 0.4131(4) 0.4795(3) 0.4271(2) 0.087(3) Uani 1 1 d .
C39 C 0.3972(4) 0.4722(3) 0.3932(2) 0.090(3) Uani 1 1 d .
H39 H 0.3745 0.4405 0.3855 0.108 Uiso 1 1 calc R
C40 C 0.4152(4) 0.5124(4) 0.3709(2) 0.093(3) Uani 1 1 d .
H40 H 0.4021 0.5070 0.3490 0.112 Uiso 1 1 calc R
C41 C 0.4513(4) 0.5594(4) 0.3796(3) 0.102(3) Uani 1 1 d .
C42 C 0.4685(3) 0.5649(4) 0.4143(3) 0.095(3) Uani 1 1 d .
H42 H 0.4940 0.5955 0.4218 0.114 Uiso 1 1 calc R
C43 C 0.4481(4) 0.5266(5) 0.4359(3) 0.117(4) Uani 1 1 d .
H43 H 0.4585 0.5325 0.4584 0.141 Uiso 1 1 calc R
C44 C 0.4716(4) 0.5988(4) 0.3563(2) 0.097(3) Uani 1 1 d .
C45 C 0.4874(4) 0.6322(4) 0.3376(3) 0.110(3) Uani 1 1 d .
C46 C 0.5040(4) 0.6731(4) 0.3187(2) 0.100(3) Uani 1 1 d .
C47 C 0.5186(4) 0.7066(4) 0.2964(2) 0.104(3) Uani 1 1 d .
C48 C 0.5398(4) 0.7512(4) 0.2774(2) 0.099(3) Uani 1 1 d .
C49 C 0.5883(4) 0.7849(4) 0.2797(2) 0.100(3) Uani 1 1 d .
H49 H 0.6085 0.7788 0.2940 0.120 Uiso 1 1 calc R
C50 C 0.6084(4) 0.8277(4) 0.2617(3) 0.106(3) Uani 1 1 d .
H50 H 0.6420 0.8505 0.2639 0.127 Uiso 1 1 calc R
C51 C 0.5805(4) 0.8377(4) 0.2407(2) 0.082(2) Uani 1 1 d .
C52 C 0.5324(4) 0.8063(3) 0.2383(2) 0.096(3) Uani 1 1 d .
H52 H 0.5125 0.8136 0.2247 0.116 Uiso 1 1 calc R
C53 C 0.5122(4) 0.7624(3) 0.2561(3) 0.101(3) Uani 1 1 d .
H53 H 0.4786 0.7397 0.2536 0.121 Uiso 1 1 calc R
C54 C 0.6070(4) 0.8887(3) 0.2223(2) 0.078(2) Uani 1 1 d .
Zn5 Zn 0.60056(2) 0.63475(2) 0.46373(2) 0.03900(17) Uani 1 1 d .
Zn6 Zn 0.70176(3) 0.63183(3) 0.46108(2) 0.0524(2) Uani 1 1 d .
Zn7 Zn 0.66761(2) 0.66209(2) 0.52879(2) 0.04352(19) Uani 1 1 d .
Zn8 Zn 0.70277(2) 0.73531(2) 0.46757(2) 0.0425(2) Uani 1 1 d .
O2C O 0.66885(11) 0.66754(11) 0.47980(10) 0.0329(8) Uani 1 1 d .
O13 O 0.5819(2) 0.58051(19) 0.43213(15) 0.0832(16) Uani 1 1 d .
O14 O 0.6565(4) 0.5949(3) 0.4240(2) 0.161(3) Uani 1 1 d .
O15 O 0.3828(4) 0.1162(3) 0.1636(2) 0.156(3) Uani 1 1 d .
O16 O 0.3703(2) 0.0692(2) 0.21650(15) 0.0897(17) Uani 1 1 d .
O17 O 0.55023(16) 0.60773(17) 0.50060(12) 0.0590(12) Uani 1 1 d .
O18 O 0.6006(2) 0.6340(2) 0.54656(14) 0.0913(18) Uani 1 1 d .
O19 O 0.09518(16) 0.41232(16) 0.77121(11) 0.0554(11) Uani 1 1 d .
O20 O 0.08908(18) 0.33895(19) 0.77037(12) 0.0627(12) Uani 1 1 d .
O21 O 0.7579(2) 0.6856(2) 0.43560(15) 0.0799(16) Uani 1 1 d .
O22 O 0.76652(19) 0.7588(2) 0.44499(15) 0.0855(16) Uani 1 1 d .
O23 O 1.27171(17) 0.97443(19) 0.21599(12) 0.0657(13) Uani 1 1 d .
O24 O 1.21876(18) 0.9374(2) 0.17392(14) 0.0713(14) Uani 1 1 d .
C55 C 0.6093(5) 0.5689(4) 0.4187(2) 0.098(3) Uani 1 1 d .
C56 C 0.5886(4) 0.5237(4) 0.3952(3) 0.100(3) Uani 1 1 d .
C57 C 0.5386(5) 0.4953(4) 0.3912(3) 0.112(4) Uani 1 1 d .
H57 H 0.5174 0.5036 0.4024 0.135 Uiso 1 1 calc R
C58 C 0.5199(4) 0.4543(4) 0.3705(3) 0.113(4) Uani 1 1 d .
H58 H 0.4857 0.4333 0.3691 0.135 Uiso 1 1 calc R
C59 C 0.5505(5) 0.4438(5) 0.3520(3) 0.114(4) Uani 1 1 d .
C60 C 0.5998(5) 0.4743(5) 0.3562(3) 0.131(4) Uani 1 1 d .
H60 H 0.6212 0.4687 0.3429 0.157 Uiso 1 1 calc R
C61 C 0.6203(4) 0.5128(4) 0.3787(3) 0.107(3) Uani 1 1 d .
H61 H 0.6543 0.5306 0.3827 0.129 Uiso 1 1 calc R
C62 C 0.5323(5) 0.4061(5) 0.3321(3) 0.129(4) Uani 1 1 d .
C63 C 0.5079(4) 0.3656(4) 0.3109(3) 0.119(4) Uani 1 1 d .
C64 C 0.4953(4) 0.3270(4) 0.2947(3) 0.102(3) Uani 1 1 d .
C65 C 0.4677(4) 0.2873(4) 0.2769(2) 0.101(3) Uani 1 1 d .
C66 C 0.4399(4) 0.2419(4) 0.2562(2) 0.096(3) Uani 1 1 d .
C67 C 0.4280(4) 0.2393(4) 0.2236(3) 0.116(3) Uani 1 1 d .
H67 H 0.4360 0.2688 0.2125 0.139 Uiso 1 1 calc R
C68 C 0.4043(4) 0.1956(4) 0.2047(3) 0.117(4) Uani 1 1 d .
H68 H 0.3925 0.1949 0.1828 0.140 Uiso 1 1 calc R
C69 C 0.3993(4) 0.1544(4) 0.2196(3) 0.097(3) Uani 1 1 d .
C70 C 0.4120(4) 0.1541(4) 0.2540(3) 0.100(3) Uani 1 1 d .
H70 H 0.4049 0.1245 0.2645 0.121 Uiso 1 1 calc R
C71 C 0.4349(4) 0.1979(4) 0.2720(3) 0.102(3) Uani 1 1 d .
H71 H 0.4468 0.1991 0.2938 0.122 Uiso 1 1 calc R
C72 C 0.3813(4) 0.1097(4) 0.1957(3) 0.091(3) Uani 1 1 d .
C73 C 0.5595(3) 0.6117(3) 0.5323(2) 0.070(2) Uani 1 1 d .
C74 C 0.5145(3) 0.5835(3) 0.5557(2) 0.085(2) Uani 1 1 d .
C75 C 0.4690(4) 0.5489(4) 0.5440(2) 0.092(3) Uani 1 1 d .
H75 H 0.4652 0.5389 0.5214 0.110 Uiso 1 1 calc R
C76 C 0.4293(3) 0.5289(3) 0.5651(2) 0.076(2) Uani 1 1 d .
H76 H 0.3984 0.5060 0.5565 0.091 Uiso 1 1 calc R
C77 C 0.4335(3) 0.5413(4) 0.5979(2) 0.082(2) Uani 1 1 d .
C78 C 0.4799(4) 0.5784(4) 0.6103(2) 0.087(3) Uani 1 1 d .
H78 H 0.4829 0.5895 0.6327 0.104 Uiso 1 1 calc R
C79 C 0.5202(3) 0.5979(4) 0.5898(2) 0.089(3) Uani 1 1 d .
H79 H 0.5513 0.6205 0.5984 0.107 Uiso 1 1 calc R
C80 C 0.3921(4) 0.5172(4) 0.6182(2) 0.098(3) Uani 1 1 d .
C81 C 0.3532(4) 0.4996(4) 0.6389(2) 0.102(3) Uani 1 1 d .
C82 C 0.3151(3) 0.4826(4) 0.6602(3) 0.095(3) Uani 1 1 d .
C83 C 0.2847(4) 0.4647(4) 0.6816(3) 0.100(3) Uani 1 1 d .
C84 C 0.2390(4) 0.4386(4) 0.7000(2) 0.092(3) Uani 1 1 d .
C85 C 0.2242(3) 0.4704(4) 0.7139(3) 0.098(3) Uani 1 1 d .
H85 H 0.2418 0.5041 0.7088 0.118 Uiso 1 1 calc R
C86 C 0.1829(3) 0.4519(4) 0.7355(2) 0.094(3) Uani 1 1 d .
H86 H 0.1732 0.4734 0.7445 0.112 Uiso 1 1 calc R
C87 C 0.1564(4) 0.4017(4) 0.7435(3) 0.100(3) Uani 1 1 d .
C88 C 0.1730(4) 0.3710(4) 0.7290(2) 0.093(3) Uani 1 1 d .
H88 H 0.1561 0.3371 0.7335 0.111 Uiso 1 1 calc R
C89 C 0.2140(3) 0.3911(3) 0.7081(3) 0.095(3) Uani 1 1 d .
H89 H 0.2246 0.3702 0.6994 0.113 Uiso 1 1 calc R
C90 C 0.1074(3) 0.3815(4) 0.7636(2) 0.076(2) Uani 1 1 d .
C91 C 0.7799(3) 0.7295(4) 0.4325(2) 0.086(3) Uani 1 1 d .
C92 C 0.8305(4) 0.7547(4) 0.4153(2) 0.089(3) Uani 1 1 d .
C93 C 0.8408(4) 0.7267(4) 0.3944(3) 0.107(3) Uani 1 1 d .
H93 H 0.8182 0.6929 0.3925 0.128 Uiso 1 1 calc R
C94 C 0.8835(4) 0.7467(4) 0.3760(3) 0.104(3) Uani 1 1 d .
H94 H 0.8898 0.7258 0.3626 0.125 Uiso 1 1 calc R
C95 C 0.9189(4) 0.7981(4) 0.3764(2) 0.101(3) Uani 1 1 d .
C96 C 0.9054(4) 0.8244(4) 0.3966(3) 0.106(3) Uani 1 1 d .
H96 H 0.9272 0.8584 0.3979 0.127 Uiso 1 1 calc R
C97 C 0.8627(4) 0.8056(4) 0.4153(3) 0.103(3) Uani 1 1 d .
H97 H 0.8554 0.8266 0.4277 0.124 Uiso 1 1 calc R
C98 C 0.9604(4) 0.8188(4) 0.3583(3) 0.114(4) Uani 1 1 d .
C99 C 0.9865(4) 0.8216(4) 0.3369(3) 0.118(4) Uani 1 1 d .
C100 C 1.0351(4) 0.8508(4) 0.3166(3) 0.113(3) Uani 1 1 d .
C101 C 1.0712(4) 0.8709(4) 0.2980(3) 0.102(3) Uani 1 1 d .
C102 C 1.1106(4) 0.8888(4) 0.2747(3) 0.095(3) Uani 1 1 d .
C103 C 1.1576(4) 0.9215(4) 0.2843(3) 0.101(3) Uani 1 1 d .
H103 H 1.1636 0.9333 0.3066 0.121 Uiso 1 1 calc R
C104 C 1.1966(3) 0.9378(3) 0.2619(2) 0.081(2) Uani 1 1 d .
H104 H 1.2285 0.9610 0.2688 0.097 Uiso 1 1 calc R
C105 C 1.1881(3) 0.9195(3) 0.2287(2) 0.080(2) Uani 1 1 d .
C106 C 1.1428(4) 0.8871(4) 0.2192(3) 0.109(3) Uani 1 1 d .
H106 H 1.1373 0.8764 0.1967 0.130 Uiso 1 1 calc R
C107 C 1.1023(4) 0.8681(4) 0.2416(3) 0.095(3) Uani 1 1 d .
H107 H 1.0711 0.8428 0.2350 0.114 Uiso 1 1 calc R
C108 C 1.2292(3) 0.9482(3) 0.2030(2) 0.072(2) Uani 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'
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
O1 Zn1 O1C 122.3(3) . .
O1 Zn1 O5 108.3(3) . .
O1C Zn1 O5 107.95(19) . .
O1 Zn1 O9 106.2(3) . .
O1C Zn1 O9 108.37(18) . .
O5 Zn1 O9 101.8(2) . .
O1 Zn1 Zn4 132.6(3) . .
O1C Zn1 Zn4 34.93(8) . .
O5 Zn1 Zn4 118.17(17) . .
O9 Zn1 Zn4 73.53(15) . .
O1 Zn1 Zn3 132.2(3) . .
O1C Zn1 Zn3 35.70(9) . .
O5 Zn1 Zn3 72.55(16) . .
O9 Zn1 Zn3 120.65(16) . .
Zn4 Zn1 Zn3 60.58(2) . .
O2 Zn2 O3 122.4(4) . 3
O2 Zn2 O1C 111.1(4) . .
O3 Zn2 O1C 103.7(2) 3 .
O2 Zn2 O11 116.3(4) . 3_565
O3 Zn2 O11 101.0(3) 3 3_565
O1C Zn2 O11 99.2(2) . 3_565
O4 Zn3 O1C 114.4(2) 3 .
O4 Zn3 O7 101.4(2) 3 3_665
O1C Zn3 O7 109.74(16) . 3_665
O4 Zn3 O6 110.3(3) 3 .
O1C Zn3 O6 114.57(17) . .
O7 Zn3 O6 105.2(2) 3_665 .
O4 Zn3 Zn1 131.0(2) 3 .
O1C Zn3 Zn1 35.31(10) . .
O7 Zn3 Zn1 123.01(14) 3_665 .
O6 Zn3 Zn1 79.27(13) . .
O1C Zn4 O12 115.80(19) . 3_565
O1C Zn4 O8 109.78(18) . 3_665
O12 Zn4 O8 109.1(2) 3_565 3_665
O1C Zn4 O10 113.30(19) . .
O12 Zn4 O10 104.7(2) 3_565 .
O8 Zn4 O10 103.3(2) 3_665 .
O1C Zn4 Zn1 35.37(10) . .
O12 Zn4 Zn1 122.57(16) 3_565 .
O8 Zn4 Zn1 126.19(16) 3_665 .
O10 Zn4 Zn1 78.43(16) . .
Zn4 O1C Zn1 109.70(14) . .
Zn4 O1C Zn3 110.81(15) . .
Zn1 O1C Zn3 108.99(16) . .
Zn4 O1C Zn2 109.86(16) . .
Zn1 O1C Zn2 108.55(15) . .
Zn3 O1C Zn2 108.89(14) . .
C1 O1 Zn1 113.1(6) . .
C1 O2 Zn2 127.1(9) . .
C18 O3 Zn2 137.6(6) . 2_554
C18 O4 Zn3 130.1(6) . 2_554
C19 O5 Zn1 138.0(5) . .
C19 O6 Zn3 124.5(5) . .
C36 O7 Zn3 131.8(5) . 2_654
C36 O8 Zn4 134.2(6) . 2_654
C37 O9 Zn1 133.5(5) . .
C37 O10 Zn4 127.6(5) . .
C54 O11 Zn2 145.3(7) . 2_664
C54 O12 Zn4 122.8(5) . 2_664
O2 C1 O1 134.2(10) . .
O2 C1 C2 122.4(10) . .
O1 C1 C2 101.6(8) . .
C7 C2 C3 124.7(11) . .
C7 C2 C1 128.9(11) . .
C3 C2 C1 104.5(9) . .
C2 C3 C4 113.0(11) . .
C5 C4 C3 126.8(11) . .
C4 C5 C8 128.8(11) . .
C4 C5 C6 116.9(11) . .
C8 C5 C6 114.3(11) . .
C7 C6 C5 119.7(11) . .
C2 C7 C6 118.7(11) . .
C9 C8 C5 171.2(12) . .
C8 C9 C10 155.6(12) . .
C11 C10 C9 166.1(16) . .
C10 C11 C12 150.3(15) . .
C13 C12 C17 114.8(11) . .
C13 C12 C11 120.2(12) . .
C17 C12 C11 124.0(12) . .
C12 C13 C14 121.9(11) . .
C15 C14 C13 123.8(11) . .
C14 C15 C16 116.3(10) . .
C14 C15 C18 121.9(11) . .
C16 C15 C18 121.8(10) . .
C17 C16 C15 120.1(11) . .
C16 C17 C12 122.9(13) . .
O3 C18 O4 121.3(8) . .
O3 C18 C15 117.9(9) . .
O4 C18 C15 120.6(9) . .
O5 C19 O6 124.6(7) . .
O5 C19 C20 119.7(7) . .
O6 C19 C20 115.3(7) . .
C25 C20 C21 118.8(9) . .
C25 C20 C19 123.3(9) . .
C21 C20 C19 117.2(8) . .
C22 C21 C20 121.3(9) . .
C21 C22 C23 116.9(9) . .
C24 C23 C22 121.6(10) . .
C24 C23 C26 117.2(10) . .
C22 C23 C26 121.1(10) . .
C23 C24 C25 121.2(9) . .
C24 C25 C20 119.6(10) . .
C27 C26 C23 168.0(11) . .
C26 C27 C28 164.2(12) . .
C29 C28 C27 162.0(13) . .
C28 C29 C30 165.8(12) . .
C35 C30 C31 124.7(11) . .
C35 C30 C29 124.5(11) . .
C31 C30 C29 110.8(9) . .
C32 C31 C30 113.1(9) . .
C33 C32 C31 125.0(9) . .
C32 C33 C34 118.3(9) . .
C32 C33 C36 121.7(9) . .
C34 C33 C36 119.8(9) . .
C33 C34 C35 119.7(10) . .
C30 C35 C34 119.1(11) . .
O8 C36 O7 122.6(7) . .
O8 C36 C33 118.8(9) . .
O7 C36 C33 118.0(8) . .
O10 C37 O9 126.1(8) . .
O10 C37 C38 118.5(8) . .
O9 C37 C38 115.3(8) . .
C43 C38 C39 116.3(9) . .
C43 C38 C37 123.9(9) . .
C39 C38 C37 119.7(9) . .
C40 C39 C38 120.0(9) . .
C41 C40 C39 123.4(9) . .
C40 C41 C44 122.8(10) . .
C40 C41 C42 114.7(9) . .
C44 C41 C42 122.4(10) . .
C43 C42 C41 120.8(10) . .
C42 C43 C38 124.5(11) . .
C45 C44 C41 177.2(13) . .
C44 C45 C46 173.4(14) . .
C47 C46 C45 169.3(11) . .
C46 C47 C48 167.3(11) . .
C49 C48 C53 116.5(9) . .
C49 C48 C47 121.5(10) . .
C53 C48 C47 121.9(10) . .
C48 C49 C50 121.3(11) . .
C51 C50 C49 121.1(11) . .
C52 C51 C50 119.7(10) . .
C52 C51 C54 123.5(9) . .
C50 C51 C54 116.7(9) . .
C51 C52 C53 119.2(10) . .
C48 C53 C52 122.1(10) . .
O11 C54 O12 121.4(9) . .
O11 C54 C51 124.6(9) . .
O12 C54 C51 114.0(8) . .
O13 Zn5 O2C 116.0(2) . .
O13 Zn5 O17 105.6(2) . .
O2C Zn5 O17 114.14(18) . .
O13 Zn5 O19 104.0(2) . 2_664
O2C Zn5 O19 110.23(16) . 2_664
O17 Zn5 O19 105.98(19) . 2_664
O13 Zn5 Zn7 128.89(18) . .
O2C Zn5 Zn7 35.84(11) . .
O17 Zn5 Zn7 78.31(14) . .
O19 Zn5 Zn7 124.31(14) 2_664 .
O13 Zn5 Zn8 127.49(19) . .
O2C Zn5 Zn8 33.95(9) . .
O17 Zn5 Zn8 125.11(14) . .
O19 Zn5 Zn8 76.29(14) 2_664 .
Zn7 Zn5 Zn8 59.24(2) . .
O15 Zn6 O14 136.1(4) 3_665 .
O15 Zn6 O21 103.5(3) 3_665 .
O14 Zn6 O21 101.1(3) . .
O15 Zn6 O2C 109.4(3) 3_665 .
O14 Zn6 O2C 100.6(3) . .
O21 Zn6 O2C 101.38(18) . .
O16 Zn7 O2C 119.1(2) 3_665 .
O16 Zn7 O18 108.9(3) 3_665 .
O2C Zn7 O18 111.56(19) . .
O16 Zn7 O23 102.3(2) 3_665 3_675
O2C Zn7 O23 110.01(17) . 3_675
O18 Zn7 O23 103.6(2) . 3_675
O16 Zn7 Zn8 129.6(2) 3_665 .
O2C Zn7 Zn8 35.00(9) . .
O18 Zn7 Zn8 120.86(19) . .
O23 Zn7 Zn8 75.01(15) 3_675 .
O16 Zn7 Zn5 131.06(18) 3_665 .
O2C Zn7 Zn5 36.17(9) . .
O18 Zn7 Zn5 75.65(17) . .
O23 Zn7 Zn5 124.52(15) 3_675 .
Zn8 Zn7 Zn5 60.75(2) . .
O2C Zn8 O22 115.5(2) . .
O2C Zn8 O20 110.37(17) . 2_664
O22 Zn8 O20 107.4(2) . 2_664
O2C Zn8 O24 113.5(2) . 3_675
O22 Zn8 O24 104.2(2) . 3_675
O20 Zn8 O24 105.1(2) 2_664 3_675
O2C Zn8 Zn7 35.90(12) . .
O22 Zn8 Zn7 123.04(17) . .
O20 Zn8 Zn7 127.31(15) 2_664 .
O24 Zn8 Zn7 77.98(16) 3_675 .
O2C Zn8 Zn5 35.13(9) . .
O22 Zn8 Zn5 132.93(18) . .
O20 Zn8 Zn5 75.50(14) 2_664 .
O24 Zn8 Zn5 120.72(16) 3_675 .
Zn7 Zn8 Zn5 60.009(19) . .
Zn8 O2C Zn7 109.10(18) . .
Zn8 O2C Zn5 110.93(15) . .
Zn7 O2C Zn5 107.98(16) . .
Zn8 O2C Zn6 111.90(16) . .
Zn7 O2C Zn6 108.22(14) . .
Zn5 O2C Zn6 108.60(17) . .
C55 O13 Zn5 126.5(7) . .
C55 O14 Zn6 138.6(8) . .
C72 O15 Zn6 129.6(8) . 2_654
C72 O16 Zn7 116.7(5) . 2_654
C73 O17 Zn5 125.6(5) . .
C73 O18 Zn7 131.5(5) . .
C90 O19 Zn5 126.6(5) . 3_565
C90 O20 Zn8 130.0(5) . 3_565
C91 O21 Zn6 141.2(6) . .
C91 O22 Zn8 122.8(5) . .
C108 O23 Zn7 131.0(5) . 2_764
C108 O24 Zn8 125.9(5) . 2_764
O13 C55 O14 119.7(10) . .
O13 C55 C56 120.3(11) . .
O14 C55 C56 119.9(10) . .
C61 C56 C57 121.5(10) . .
C61 C56 C55 119.5(10) . .
C57 C56 C55 119.0(11) . .
C56 C57 C58 119.2(10) . .
C59 C58 C57 121.0(11) . .
C62 C59 C60 123.1(13) . .
C62 C59 C58 120.2(13) . .
C60 C59 C58 116.7(11) . .
C59 C60 C61 124.4(12) . .
C56 C61 C60 116.7(11) . .
C59 C62 C63 173.9(14) . .
C64 C63 C62 163.9(14) . .
C63 C64 C65 159.5(13) . .
C64 C65 C66 175.3(12) . .
C67 C66 C71 117.8(10) . .
C67 C66 C65 127.1(10) . .
C71 C66 C65 113.9(9) . .
C66 C67 C68 124.7(12) . .
C69 C68 C67 116.8(11) . .
C68 C69 C70 121.6(10) . .
C68 C69 C72 114.4(9) . .
C70 C69 C72 123.9(10) . .
C71 C70 C69 119.6(10) . .
C70 C71 C66 118.5(10) . .
O15 C72 O16 134.3(9) . .
O15 C72 C69 119.6(9) . .
O16 C72 C69 105.9(8) . .
O18 C73 O17 128.1(7) . .
O18 C73 C74 116.0(7) . .
O17 C73 C74 115.8(7) . .
C75 C74 C79 119.5(9) . .
C75 C74 C73 122.7(9) . .
C79 C74 C73 117.4(8) . .
C76 C75 C74 120.4(9) . .
C77 C76 C75 121.7(9) . .
C76 C77 C80 118.2(9) . .
C76 C77 C78 118.8(8) . .
C80 C77 C78 123.0(9) . .
C79 C78 C77 120.1(8) . .
C78 C79 C74 119.3(9) . .
C81 C80 C77 172.8(11) . .
C82 C81 C80 178.7(13) . .
C83 C82 C81 170.5(13) . .
C82 C83 C84 164.7(11) . .
C89 C84 C85 118.8(9) . .
C89 C84 C83 128.2(10) . .
C85 C84 C83 112.6(9) . .
C84 C85 C86 120.4(9) . .
C87 C86 C85 120.4(9) . .
C86 C87 C88 117.1(8) . .
C86 C87 C90 118.9(9) . .
C88 C87 C90 123.5(9) . .
C89 C88 C87 120.1(9) . .
C84 C89 C88 123.1(9) . .
O20 C90 O19 130.8(8) . .
O20 C90 C87 113.2(8) . .
O19 C90 C87 115.8(8) . .
O21 C91 O22 125.2(8) . .
O21 C91 C92 119.3(9) . .
O22 C91 C92 115.3(8) . .
C93 C92 C97 117.9(9) . .
C93 C92 C91 117.2(10) . .
C97 C92 C91 124.0(9) . .
C92 C93 C94 121.4(11) . .
C93 C94 C95 122.8(10) . .
C98 C95 C96 122.9(11) . .
C98 C95 C94 124.1(11) . .
C96 C95 C94 112.9(9) . .
C95 C96 C97 126.0(10) . .
C96 C97 C92 118.7(9) . .
C99 C98 C95 156.3(14) . .
C98 C99 C100 151.4(14) . .
C101 C100 C99 173.9(12) . .
C100 C101 C102 173.3(12) . .
C103 C102 C101 121.2(10) . .
C103 C102 C107 118.8(9) . .
C101 C102 C107 119.6(10) . .
C102 C103 C104 121.4(10) . .
C103 C104 C105 119.7(9) . .
C106 C105 C104 119.4(9) . .
C106 C105 C108 121.9(9) . .
C104 C105 C108 116.6(8) . .
C105 C106 C107 122.7(10) . .
C106 C107 C102 117.6(10) . .
O24 C108 O23 128.2(8) . .
O24 C108 C105 116.2(7) . .
O23 C108 C105 114.5(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.845(7) .
Zn1 O1C 1.926(3) .
Zn1 O5 1.931(5) .
Zn1 O9 2.003(5) .
Zn1 Zn4 3.1315(9) .
Zn1 Zn3 3.1501(9) .
Zn2 O2 1.874(9) .
Zn2 O3 1.969(6) 3
Zn2 O1C 1.998(3) .
Zn2 O11 2.019(6) 3_565
Zn3 O4 1.862(6) 3
Zn3 O1C 1.944(3) .
Zn3 O7 1.959(4) 3_665
Zn3 O6 1.968(4) .
Zn4 O1C 1.904(3) .
Zn4 O12 1.924(5) 3_565
Zn4 O8 1.970(5) 3_665
Zn4 O10 1.986(5) .
O1 C1 1.520(12) .
O2 C1 1.302(12) .
O3 C18 1.226(10) .
O3 Zn2 1.969(6) 2_554
O4 C18 1.254(11) .
O4 Zn3 1.862(6) 2_554
O5 C19 1.199(8) .
O6 C19 1.304(8) .
O7 C36 1.274(10) .
O7 Zn3 1.959(4) 2_654
O8 C36 1.206(9) .
O8 Zn4 1.970(5) 2_654
O9 C37 1.229(9) .
O10 C37 1.209(9) .
O11 C54 1.069(9) .
O11 Zn2 2.019(6) 2_664
O12 C54 1.292(10) .
O12 Zn4 1.924(5) 2_664
C1 C2 1.562(14) .
C2 C7 1.369(14) .
C2 C3 1.382(16) .
C3 C4 1.395(14) .
C4 C5 1.351(14) .
C5 C8 1.372(14) .
C5 C6 1.414(15) .
C6 C7 1.392(14) .
C8 C9 1.335(13) .
C9 C10 1.459(14) .
C10 C11 1.129(14) .
C11 C12 1.467(14) .
C12 C13 1.320(13) .
C12 C17 1.399(15) .
C13 C14 1.389(13) .
C14 C15 1.313(13) .
C15 C16 1.375(14) .
C15 C18 1.483(12) .
C16 C17 1.370(15) .
C19 C20 1.483(11) .
C20 C25 1.385(13) .
C20 C21 1.408(13) .
C21 C22 1.375(13) .
C22 C23 1.404(13) .
C23 C24 1.345(12) .
C23 C26 1.467(14) .
C24 C25 1.364(12) .
C26 C27 1.276(13) .
C27 C28 1.307(13) .
C28 C29 1.166(12) .
C29 C30 1.587(14) .
C30 C35 1.269(14) .
C30 C31 1.452(13) .
C31 C32 1.366(11) .
C32 C33 1.345(12) .
C33 C34 1.381(13) .
C33 C36 1.470(11) .
C34 C35 1.415(14) .
C37 C38 1.474(11) .
C38 C43 1.364(14) .
C38 C39 1.401(12) .
C39 C40 1.392(12) .
C40 C41 1.370(13) .
C41 C44 1.401(13) .
C41 C42 1.444(13) .
C42 C43 1.335(13) .
C44 C45 1.162(12) .
C45 C46 1.334(13) .
C46 C47 1.260(12) .
C47 C48 1.415(13) .
C48 C49 1.341(13) .
C48 C53 1.365(12) .
C49 C50 1.353(12) .
C50 C51 1.342(12) .
C51 C52 1.319(12) .
C51 C54 1.554(12) .
C52 C53 1.374(12) .
Zn5 O13 1.936(5) .
Zn5 O2C 1.946(3) .
Zn5 O17 1.985(4) .
Zn5 O19 2.008(4) 2_664
Zn5 Zn7 3.1353(9) .
Zn5 Zn8 3.1584(9) .
Zn6 O15 1.901(8) 3_665
Zn6 O14 1.949(9) .
Zn6 O21 1.983(6) .
Zn6 O2C 1.990(3) .
Zn7 O16 1.906(5) 3_665
Zn7 O2C 1.930(4) .
Zn7 O18 1.943(6) .
Zn7 O23 1.959(4) 3_675
Zn7 Zn8 3.1107(10) .
Zn8 O2C 1.888(3) .
Zn8 O22 1.951(5) .
Zn8 O20 1.984(5) 2_664
Zn8 O24 2.003(5) 3_675
O13 C55 1.202(11) .
O14 C55 1.291(12) .
O15 C72 1.272(12) .
O15 Zn6 1.901(8) 2_654
O16 C72 1.393(11) .
O16 Zn7 1.906(5) 2_654
O17 C73 1.269(9) .
O18 C73 1.243(9) .
O19 C90 1.231(10) .
O19 Zn5 2.008(4) 3_565
O20 C90 1.182(10) .
O20 Zn8 1.984(5) 3_565
O21 C91 1.189(10) .
O22 C91 1.274(10) .
O23 C108 1.264(9) .
O23 Zn7 1.959(4) 2_764
O24 C108 1.191(9) .
O24 Zn8 2.003(5) 2_764
C55 C56 1.531(13) .
C56 C61 1.356(13) .
C56 C57 1.359(14) .
C57 C58 1.373(13) .
C58 C59 1.363(14) .
C59 C62 1.280(15) .
C59 C60 1.352(15) .
C60 C61 1.363(13) .
C62 C63 1.381(16) .
C63 C64 1.235(13) .
C64 C65 1.302(12) .
C65 C66 1.478(13) .
C66 C67 1.323(13) .
C66 C71 1.437(13) .
C67 C68 1.394(14) .
C68 C69 1.344(14) .
C69 C70 1.410(13) .
C69 C72 1.534(13) .
C70 C71 1.374(13) .
C73 C74 1.532(11) .
C74 C75 1.360(12) .
C74 C79 1.396(12) .
C75 C76 1.354(12) .
C76 C77 1.333(11) .
C77 C80 1.373(12) .
C77 C78 1.411(12) .
C78 C79 1.350(11) .
C80 C81 1.331(12) .
C81 C82 1.324(12) .
C82 C83 1.177(12) .
C83 C84 1.430(13) .
C84 C89 1.321(12) .
C84 C85 1.394(13) .
C85 C86 1.399(12) .
C86 C87 1.391(13) .
C87 C88 1.413(13) .
C87 C90 1.544(11) .
C88 C89 1.377(11) .
C91 C92 1.522(12) .
C92 C93 1.349(13) .
C92 C97 1.389(13) .
C93 C94 1.360(13) .
C94 C95 1.416(14) .
C95 C98 1.326(13) .
C95 C96 1.349(13) .
C96 C97 1.367(12) .
C98 C99 1.141(13) .
C99 C100 1.540(14) .
C100 C101 1.218(12) .
C101 C102 1.403(12) .
C102 C103 1.353(13) .
C102 C107 1.415(13) .
C103 C104 1.376(12) .
C104 C105 1.393(12) .
C105 C106 1.311(13) .
C105 C108 1.519(11) .
C106 C107 1.402(13) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Zn1 Zn3 O4 -14.6(5) . 3
O1C Zn1 Zn3 O4 73.9(3) . 3
O5 Zn1 Zn3 O4 -113.8(3) . 3
O9 Zn1 Zn3 O4 152.5(3) . 3
Zn4 Zn1 Zn3 O4 108.0(3) . 3
O1 Zn1 Zn3 O1C -88.5(4) . .
O5 Zn1 Zn3 O1C 172.3(2) . .
O9 Zn1 Zn3 O1C 78.7(2) . .
Zn4 Zn1 Zn3 O1C 34.09(14) . .
O1 Zn1 Zn3 O7 -165.8(4) . 3_665
O1C Zn1 Zn3 O7 -77.3(2) . 3_665
O5 Zn1 Zn3 O7 95.0(2) . 3_665
O9 Zn1 Zn3 O7 1.4(2) . 3_665
Zn4 Zn1 Zn3 O7 -43.19(17) . 3_665
O1 Zn1 Zn3 O6 93.0(4) . .
O1C Zn1 Zn3 O6 -178.5(2) . .
O5 Zn1 Zn3 O6 -6.2(2) . .
O9 Zn1 Zn3 O6 -99.8(2) . .
Zn4 Zn1 Zn3 O6 -144.40(15) . .
O1 Zn1 Zn4 O1C 87.1(4) . .
O5 Zn1 Zn4 O1C -81.0(2) . .
O9 Zn1 Zn4 O1C -175.8(2) . .
Zn3 Zn1 Zn4 O1C -34.84(17) . .
O1 Zn1 Zn4 O12 -2.5(4) . 3_565
O1C Zn1 Zn4 O12 -89.6(3) . 3_565
O5 Zn1 Zn4 O12 -170.6(3) . 3_565
O9 Zn1 Zn4 O12 94.6(3) . 3_565
Zn3 Zn1 Zn4 O12 -124.4(2) . 3_565
O1 Zn1 Zn4 O8 159.3(4) . 3_665
O1C Zn1 Zn4 O8 72.2(2) . 3_665
O5 Zn1 Zn4 O8 -8.8(3) . 3_665
O9 Zn1 Zn4 O8 -103.7(2) . 3_665
Zn3 Zn1 Zn4 O8 37.32(18) . 3_665
O1 Zn1 Zn4 O10 -102.6(4) . .
O1C Zn1 Zn4 O10 170.3(2) . .
O5 Zn1 Zn4 O10 89.3(2) . .
O9 Zn1 Zn4 O10 -5.5(2) . .
Zn3 Zn1 Zn4 O10 135.45(15) . .
O12 Zn4 O1C Zn1 110.6(2) 3_565 .
O8 Zn4 O1C Zn1 -125.3(2) 3_665 .
O10 Zn4 O1C Zn1 -10.4(2) . .
O12 Zn4 O1C Zn3 -129.0(2) 3_565 .
O8 Zn4 O1C Zn3 -4.9(2) 3_665 .
O10 Zn4 O1C Zn3 110.0(2) . .
Zn1 Zn4 O1C Zn3 120.4(2) . .
O12 Zn4 O1C Zn2 -8.6(3) 3_565 .
O8 Zn4 O1C Zn2 115.5(2) 3_665 .
O10 Zn4 O1C Zn2 -129.6(2) . .
Zn1 Zn4 O1C Zn2 -119.2(2) . .
O1 Zn1 O1C Zn4 -119.7(3) . .
O5 Zn1 O1C Zn4 113.8(2) . .
O9 Zn1 O1C Zn4 4.2(2) . .
Zn3 Zn1 O1C Zn4 121.5(2) . .
O1 Zn1 O1C Zn3 118.9(3) . .
O5 Zn1 O1C Zn3 -7.7(2) . .
O9 Zn1 O1C Zn3 -117.27(19) . .
Zn4 Zn1 O1C Zn3 -121.5(2) . .
O1 Zn1 O1C Zn2 0.4(4) . .
O5 Zn1 O1C Zn2 -126.2(2) . .
O9 Zn1 O1C Zn2 124.26(19) . .
Zn4 Zn1 O1C Zn2 120.0(2) . .
Zn3 Zn1 O1C Zn2 -118.46(19) . .
O4 Zn3 O1C Zn4 112.0(3) 3 .
O7 Zn3 O1C Zn4 -1.2(2) 3_665 .
O6 Zn3 O1C Zn4 -119.2(2) . .
Zn1 Zn3 O1C Zn4 -120.8(2) . .
O4 Zn3 O1C Zn1 -127.2(3) 3 .
O7 Zn3 O1C Zn1 119.64(18) 3_665 .
O6 Zn3 O1C Zn1 1.6(2) . .
O4 Zn3 O1C Zn2 -8.9(3) 3 .
O7 Zn3 O1C Zn2 -122.11(19) 3_665 .
O6 Zn3 O1C Zn2 119.9(2) . .
Zn1 Zn3 O1C Zn2 118.2(2) . .
O2 Zn2 O1C Zn4 118.3(4) . .
O3 Zn2 O1C Zn4 -108.4(2) 3 .
O11 Zn2 O1C Zn4 -4.7(2) 3_565 .
O2 Zn2 O1C Zn1 -1.6(4) . .
O3 Zn2 O1C Zn1 131.6(2) 3 .
O11 Zn2 O1C Zn1 -124.6(2) 3_565 .
O2 Zn2 O1C Zn3 -120.2(4) . .
O3 Zn2 O1C Zn3 13.1(3) 3 .
O11 Zn2 O1C Zn3 116.9(2) 3_565 .
O1C Zn1 O1 C1 9.1(8) . .
O5 Zn1 O1 C1 135.5(7) . .
O9 Zn1 O1 C1 -115.7(7) . .
Zn4 Zn1 O1 C1 -33.4(9) . .
Zn3 Zn1 O1 C1 52.8(8) . .
O3 Zn2 O2 C1 -131.9(11) 3 .
O1C Zn2 O2 C1 -8.9(14) . .
O11 Zn2 O2 C1 103.6(13) 3_565 .
O1 Zn1 O5 C19 -117.6(9) . .
O1C Zn1 O5 C19 16.7(9) . .
O9 Zn1 O5 C19 130.7(9) . .
Zn4 Zn1 O5 C19 53.2(9) . .
Zn3 Zn1 O5 C19 12.0(8) . .
O4 Zn3 O6 C19 135.2(6) 3 .
O1C Zn3 O6 C19 4.4(6) . .
O7 Zn3 O6 C19 -116.2(6) 3_665 .
Zn1 Zn3 O6 C19 5.4(6) . .
O1 Zn1 O9 C37 136.9(8) . .
O1C Zn1 O9 C37 3.9(8) . .
O5 Zn1 O9 C37 -109.8(8) . .
Zn4 Zn1 O9 C37 6.4(8) . .
Zn3 Zn1 O9 C37 -33.2(8) . .
O1C Zn4 O10 C37 14.5(8) . .
O12 Zn4 O10 C37 -112.5(7) 3_565 .
O8 Zn4 O10 C37 133.3(7) 3_665 .
Zn1 Zn4 O10 C37 8.4(7) . .
Zn2 O2 C1 O1 25(2) . .
Zn2 O2 C1 C2 -172.8(9) . .
Zn1 O1 C1 O2 -24.3(18) . .
Zn1 O1 C1 C2 171.5(7) . .
O2 C1 C2 C7 -140.2(14) . .
O1 C1 C2 C7 26.5(16) . .
O2 C1 C2 C3 24.6(17) . .
O1 C1 C2 C3 -168.7(10) . .
C7 C2 C3 C4 -5(2) . .
C1 C2 C3 C4 -170.8(11) . .
C2 C3 C4 C5 3(2) . .
C3 C4 C5 C8 178.1(14) . .
C3 C4 C5 C6 -1(2) . .
C4 C5 C6 C7 -0.4(19) . .
C8 C5 C6 C7 -179.3(12) . .
C3 C2 C7 C6 5(2) . .
C1 C2 C7 C6 166.5(12) . .
C5 C6 C7 C2 -1(2) . .
C4 C5 C8 C9 -179(100) . .
C6 C5 C8 C9 0(10) . .
C5 C8 C9 C10 -167(7) . .
C8 C9 C10 C11 -134(5) . .
C9 C10 C11 C12 -94(6) . .
C10 C11 C12 C13 124(3) . .
C10 C11 C12 C17 -68(4) . .
C17 C12 C13 C14 -3.4(19) . .
C11 C12 C13 C14 165.4(12) . .
C12 C13 C14 C15 4(2) . .
C13 C14 C15 C16 -2.8(19) . .
C13 C14 C15 C18 178.6(11) . .
C14 C15 C16 C17 0.9(19) . .
C18 C15 C16 C17 179.5(11) . .
C15 C16 C17 C12 0(2) . .
C13 C12 C17 C16 2(2) . .
C11 C12 C17 C16 -166.7(13) . .
Zn2 O3 C18 O4 23.8(18) 2_554 .
Zn2 O3 C18 C15 -160.7(7) 2_554 .
Zn3 O4 C18 O3 -11.4(16) 2_554 .
Zn3 O4 C18 C15 173.2(7) 2_554 .
C14 C15 C18 O3 -11.3(17) . .
C16 C15 C18 O3 170.1(11) . .
C14 C15 C18 O4 164.2(11) . .
C16 C15 C18 O4 -14.4(17) . .
Zn1 O5 C19 O6 -12.2(14) . .
Zn1 O5 C19 C20 160.2(7) . .
Zn3 O6 C19 O5 -0.3(12) . .
Zn3 O6 C19 C20 -173.0(6) . .
O5 C19 C20 C25 -160.5(10) . .
O6 C19 C20 C25 12.6(14) . .
O5 C19 C20 C21 29.1(14) . .
O6 C19 C20 C21 -157.8(9) . .
C25 C20 C21 C22 -3.1(17) . .
C19 C20 C21 C22 167.7(10) . .
C20 C21 C22 C23 7.8(17) . .
C21 C22 C23 C24 -8.0(16) . .
C21 C22 C23 C26 174.5(10) . .
C22 C23 C24 C25 3.4(17) . .
C26 C23 C24 C25 -179.0(10) . .
C23 C24 C25 C20 1.6(17) . .
C21 C20 C25 C24 -1.7(16) . .
C19 C20 C25 C24 -172.0(10) . .
C24 C23 C26 C27 -175(5) . .
C22 C23 C26 C27 3(6) . .
C23 C26 C27 C28 177(4) . .
C26 C27 C28 C29 -169(4) . .
C27 C28 C29 C30 -169(3) . .
C28 C29 C30 C35 33(5) . .
C28 C29 C30 C31 -147(5) . .
C35 C30 C31 C32 -2.9(17) . .
C29 C30 C31 C32 177.5(8) . .
C30 C31 C32 C33 2.5(15) . .
C31 C32 C33 C34 0.1(16) . .
C31 C32 C33 C36 -174.8(9) . .
C32 C33 C34 C35 -2.5(17) . .
C36 C33 C34 C35 172.5(10) . .
C31 C30 C35 C34 1(2) . .
C29 C30 C35 C34 -179.8(10) . .
C33 C34 C35 C30 2.1(19) . .
Zn4 O8 C36 O7 -0.8(14) 2_654 .
Zn4 O8 C36 C33 169.9(6) 2_654 .
Zn3 O7 C36 O8 -10.4(14) 2_654 .
Zn3 O7 C36 C33 178.8(6) 2_654 .
C32 C33 C36 O8 -173.9(9) . .
C34 C33 C36 O8 11.3(15) . .
C32 C33 C36 O7 -2.7(14) . .
C34 C33 C36 O7 -177.6(9) . .
Zn4 O10 C37 O9 -7.5(14) . .
Zn4 O10 C37 C38 172.7(6) . .
Zn1 O9 C37 O10 -2.6(15) . .
Zn1 O9 C37 C38 177.2(6) . .
O10 C37 C38 C43 10.6(16) . .
O9 C37 C38 C43 -169.2(10) . .
O10 C37 C38 C39 -165.4(9) . .
O9 C37 C38 C39 14.8(14) . .
C43 C38 C39 C40 -3.0(15) . .
C37 C38 C39 C40 173.3(9) . .
C38 C39 C40 C41 5.0(16) . .
C39 C40 C41 C44 175.4(10) . .
C39 C40 C41 C42 -2.0(16) . .
C40 C41 C42 C43 -2.9(16) . .
C44 C41 C42 C43 179.8(11) . .
C41 C42 C43 C38 5.0(18) . .
C39 C38 C43 C42 -1.9(18) . .
C37 C38 C43 C42 -178.0(10) . .
C40 C41 C44 C45 108(28) . .
C42 C41 C44 C45 -75(28) . .
C41 C44 C45 C46 17(36) . .
C44 C45 C46 C47 -156(9) . .
C45 C46 C47 C48 -160(5) . .
C46 C47 C48 C49 54(6) . .
C46 C47 C48 C53 -126(5) . .
C53 C48 C49 C50 0.0(17) . .
C47 C48 C49 C50 -179.7(10) . .
C48 C49 C50 C51 -0.4(17) . .
C49 C50 C51 C52 2.1(16) . .
C49 C50 C51 C54 177.9(9) . .
C50 C51 C52 C53 -3.3(15) . .
C54 C51 C52 C53 -178.8(8) . .
C49 C48 C53 C52 -1.2(16) . .
C47 C48 C53 C52 178.5(10) . .
C51 C52 C53 C48 2.9(16) . .
Zn2 O11 C54 O12 -24(2) 2_664 .
Zn2 O11 C54 C51 153.8(8) 2_664 .
Zn4 O12 C54 O11 -6.3(13) 2_664 .
Zn4 O12 C54 C51 175.6(5) 2_664 .
C52 C51 C54 O11 -167.9(11) . .
C50 C51 C54 O11 16.4(15) . .
C52 C51 C54 O12 10.0(13) . .
C50 C51 C54 O12 -165.6(9) . .
O13 Zn5 Zn7 O16 -3.2(4) . 3_665
O2C Zn5 Zn7 O16 -84.3(3) . 3_665
O17 Zn5 Zn7 O16 97.5(3) . 3_665
O19 Zn5 Zn7 O16 -161.0(3) 2_664 3_665
Zn8 Zn5 Zn7 O16 -118.7(3) . 3_665
O13 Zn5 Zn7 O2C 81.0(3) . .
O17 Zn5 Zn7 O2C -178.2(2) . .
O19 Zn5 Zn7 O2C -76.7(2) 2_664 .
Zn8 Zn5 Zn7 O2C -34.44(15) . .
O13 Zn5 Zn7 O18 -105.9(3) . .
O2C Zn5 Zn7 O18 173.0(3) . .
O17 Zn5 Zn7 O18 -5.2(2) . .
O19 Zn5 Zn7 O18 96.3(2) 2_664 .
Zn8 Zn5 Zn7 O18 138.6(2) . .
O13 Zn5 Zn7 O23 157.3(3) . 3_675
O2C Zn5 Zn7 O23 76.3(2) . 3_675
O17 Zn5 Zn7 O23 -101.9(2) . 3_675
O19 Zn5 Zn7 O23 -0.4(2) 2_664 3_675
Zn8 Zn5 Zn7 O23 41.84(18) . 3_675
O13 Zn5 Zn7 Zn8 115.5(2) . .
O2C Zn5 Zn7 Zn8 34.44(15) . .
O17 Zn5 Zn7 Zn8 -143.77(14) . .
O19 Zn5 Zn7 Zn8 -42.28(15) 2_664 .
O16 Zn7 Zn8 O2C 85.3(3) 3_665 .
O18 Zn7 Zn8 O2C -83.9(3) . .
O23 Zn7 Zn8 O2C 179.1(2) 3_675 .
Zn5 Zn7 Zn8 O2C -35.59(15) . .
O16 Zn7 Zn8 O22 -3.3(3) 3_665 .
O2C Zn7 Zn8 O22 -88.6(3) . .
O18 Zn7 Zn8 O22 -172.5(3) . .
O23 Zn7 Zn8 O22 90.4(3) 3_675 .
Zn5 Zn7 Zn8 O22 -124.2(2) . .
O16 Zn7 Zn8 O20 157.5(3) 3_665 2_664
O2C Zn7 Zn8 O20 72.1(2) . 2_664
O18 Zn7 Zn8 O20 -11.7(3) . 2_664
O23 Zn7 Zn8 O20 -108.8(2) 3_675 2_664
Zn5 Zn7 Zn8 O20 36.56(18) . 2_664
O16 Zn7 Zn8 O24 -102.5(3) 3_665 3_675
O2C Zn7 Zn8 O24 172.1(2) . 3_675
O18 Zn7 Zn8 O24 88.3(3) . 3_675
O23 Zn7 Zn8 O24 -8.8(2) 3_675 3_675
Zn5 Zn7 Zn8 O24 136.54(16) . 3_675
O16 Zn7 Zn8 Zn5 120.9(2) 3_665 .
O2C Zn7 Zn8 Zn5 35.59(15) . .
O18 Zn7 Zn8 Zn5 -48.3(2) . .
O23 Zn7 Zn8 Zn5 -145.32(16) 3_675 .
O13 Zn5 Zn8 O2C -81.3(3) . .
O17 Zn5 Zn8 O2C 81.4(3) . .
O19 Zn5 Zn8 O2C -178.5(2) 2_664 .
Zn7 Zn5 Zn8 O2C 36.4(2) . .
O13 Zn5 Zn8 O22 -8.8(3) . .
O2C Zn5 Zn8 O22 72.5(3) . .
O17 Zn5 Zn8 O22 153.9(3) . .
O19 Zn5 Zn8 O22 -106.0(3) 2_664 .
Zn7 Zn5 Zn8 O22 108.8(2) . .
O13 Zn5 Zn8 O20 91.6(3) . 2_664
O2C Zn5 Zn8 O20 172.9(3) . 2_664
O17 Zn5 Zn8 O20 -105.7(2) . 2_664
O19 Zn5 Zn8 O20 -5.6(2) 2_664 2_664
Zn7 Zn5 Zn8 O20 -150.71(15) . 2_664
O13 Zn5 Zn8 O24 -169.2(3) . 3_675
O2C Zn5 Zn8 O24 -87.9(3) . 3_675
O17 Zn5 Zn8 O24 -6.5(3) . 3_675
O19 Zn5 Zn8 O24 93.6(2) 2_664 3_675
Zn7 Zn5 Zn8 O24 -51.49(19) . 3_675
O13 Zn5 Zn8 Zn7 -117.7(2) . .
O2C Zn5 Zn8 Zn7 -36.4(2) . .
O17 Zn5 Zn8 Zn7 45.04(17) . .
O19 Zn5 Zn8 Zn7 145.11(13) 2_664 .
O22 Zn8 O2C Zn7 111.8(2) . .
O20 Zn8 O2C Zn7 -126.14(19) 2_664 .
O24 Zn8 O2C Zn7 -8.4(2) 3_675 .
Zn5 Zn8 O2C Zn7 -118.8(2) . .
O22 Zn8 O2C Zn5 -129.3(2) . .
O20 Zn8 O2C Zn5 -7.3(3) 2_664 .
O24 Zn8 O2C Zn5 110.4(2) 3_675 .
Zn7 Zn8 O2C Zn5 118.8(2) . .
O22 Zn8 O2C Zn6 -7.9(3) . .
O20 Zn8 O2C Zn6 114.1(2) 2_664 .
O24 Zn8 O2C Zn6 -128.1(2) 3_675 .
Zn7 Zn8 O2C Zn6 -119.7(2) . .
Zn5 Zn8 O2C Zn6 121.5(3) . .
O16 Zn7 O2C Zn8 -118.5(2) 3_665 .
O18 Zn7 O2C Zn8 113.4(2) . .
O23 Zn7 O2C Zn8 -0.9(2) 3_675 .
Zn5 Zn7 O2C Zn8 120.7(2) . .
O16 Zn7 O2C Zn5 120.9(2) 3_665 .
O18 Zn7 O2C Zn5 -7.2(3) . .
O23 Zn7 O2C Zn5 -121.59(19) 3_675 .
Zn8 Zn7 O2C Zn5 -120.7(2) . .
O16 Zn7 O2C Zn6 3.5(3) 3_665 .
O18 Zn7 O2C Zn6 -124.6(2) . .
O23 Zn7 O2C Zn6 121.0(2) 3_675 .
Zn8 Zn7 O2C Zn6 122.0(2) . .
Zn5 Zn7 O2C Zn6 -117.4(2) . .
O13 Zn5 O2C Zn8 119.3(2) . .
O17 Zn5 O2C Zn8 -117.6(2) . .
O19 Zn5 O2C Zn8 1.5(2) 2_664 .
Zn7 Zn5 O2C Zn8 -119.5(3) . .
O13 Zn5 O2C Zn7 -121.2(2) . .
O17 Zn5 O2C Zn7 1.9(2) . .
O19 Zn5 O2C Zn7 121.04(17) 2_664 .
Zn8 Zn5 O2C Zn7 119.5(3) . .
O13 Zn5 O2C Zn6 -4.1(3) . .
O17 Zn5 O2C Zn6 119.1(2) . .
O19 Zn5 O2C Zn6 -121.83(18) 2_664 .
Zn7 Zn5 O2C Zn6 117.1(2) . .
Zn8 Zn5 O2C Zn6 -123.4(3) . .
O15 Zn6 O2C Zn8 107.6(3) 3_665 .
O14 Zn6 O2C Zn8 -104.9(3) . .
O21 Zn6 O2C Zn8 -1.2(3) . .
O15 Zn6 O2C Zn7 -12.6(3) 3_665 .
O14 Zn6 O2C Zn7 134.8(3) . .
O21 Zn6 O2C Zn7 -121.5(2) . .
O15 Zn6 O2C Zn5 -129.6(3) 3_665 .
O14 Zn6 O2C Zn5 17.8(3) . .
O21 Zn6 O2C Zn5 121.6(2) . .
O2C Zn5 O13 C55 -8.9(9) . .
O17 Zn5 O13 C55 -136.4(8) . .
O19 Zn5 O13 C55 112.3(8) 2_664 .
Zn7 Zn5 O13 C55 -48.9(9) . .
Zn8 Zn5 O13 C55 29.0(9) . .
O15 Zn6 O14 C55 89.0(15) 3_665 .
O21 Zn6 O14 C55 -147.8(13) . .
O2C Zn6 O14 C55 -43.9(14) . .
O13 Zn5 O17 C73 130.8(6) . .
O2C Zn5 O17 C73 2.2(6) . .
O19 Zn5 O17 C73 -119.3(6) 2_664 .
Zn7 Zn5 O17 C73 3.3(6) . .
Zn8 Zn5 O17 C73 -35.0(6) . .
O16 Zn7 O18 C73 -119.0(8) 3_665 .
O2C Zn7 O18 C73 14.4(9) . .
O23 Zn7 O18 C73 132.7(8) 3_675 .
Zn8 Zn7 O18 C73 52.2(9) . .
Zn5 Zn7 O18 C73 10.0(8) . .
O15 Zn6 O21 C91 -99.4(11) 3_665 .
O14 Zn6 O21 C91 117.3(11) . .
O2C Zn6 O21 C91 14.0(11) . .
O2C Zn8 O22 C91 14.9(8) . .
O20 Zn8 O22 C91 -108.7(7) 2_664 .
O24 Zn8 O22 C91 140.1(7) 3_675 .
Zn7 Zn8 O22 C91 55.4(8) . .
Zn5 Zn8 O22 C91 -22.5(8) . .
Zn5 O13 C55 O14 -2.7(16) . .
Zn5 O13 C55 C56 177.8(6) . .
Zn6 O14 C55 O13 36(2) . .
Zn6 O14 C55 C56 -144.5(9) . .
O13 C55 C56 C61 176.3(10) . .
O14 C55 C56 C61 -3.2(16) . .
O13 C55 C56 C57 -3.7(16) . .
O14 C55 C56 C57 176.8(11) . .
C61 C56 C57 C58 1.0(18) . .
C55 C56 C57 C58 -179.0(10) . .
C56 C57 C58 C59 -5.0(19) . .
C57 C58 C59 C62 -178.1(13) . .
C57 C58 C59 C60 2.9(19) . .
C62 C59 C60 C61 -175.6(13) . .
C58 C59 C60 C61 3(2) . .
C57 C56 C61 C60 4.8(17) . .
C55 C56 C61 C60 -175.2(10) . .
C59 C60 C61 C56 -7(2) . .
C60 C59 C62 C63 -163(12) . .
C58 C59 C62 C63 18(14) . .
C59 C62 C63 C64 -156(11) . .
C62 C63 C64 C65 163(3) . .
C63 C64 C65 C66 168(11) . .
C64 C65 C66 C67 -97(13) . .
C64 C65 C66 C71 70(13) . .
C71 C66 C67 C68 9.6(18) . .
C65 C66 C67 C68 175.9(11) . .
C66 C67 C68 C69 -9.1(19) . .
C67 C68 C69 C70 7.3(17) . .
C67 C68 C69 C72 -170.0(10) . .
C68 C69 C70 C71 -7.0(17) . .
C72 C69 C70 C71 170.0(10) . .
C69 C70 C71 C66 7.3(16) . .
C67 C66 C71 C70 -8.5(16) . .
C65 C66 C71 C70 -176.6(10) . .
Zn6 O15 C72 O16 2(2) 2_654 .
Zn6 O15 C72 C69 174.8(7) 2_654 .
Zn7 O16 C72 O15 -14.8(16) 2_654 .
Zn7 O16 C72 C69 171.4(6) 2_654 .
C68 C69 C72 O15 15.1(16) . .
C70 C69 C72 O15 -162.1(11) . .
C68 C69 C72 O16 -170.0(9) . .
C70 C69 C72 O16 12.8(14) . .
Zn7 O18 C73 O17 -11.7(14) . .
Zn7 O18 C73 C74 165.0(6) . .
Zn5 O17 C73 O18 2.3(12) . .
Zn5 O17 C73 C74 -174.4(5) . .
O18 C73 C74 C75 -165.0(9) . .
O17 C73 C74 C75 12.2(13) . .
O18 C73 C74 C79 21.2(12) . .
O17 C73 C74 C79 -161.7(8) . .
C79 C74 C75 C76 0.9(15) . .
C73 C74 C75 C76 -172.9(8) . .
C74 C75 C76 C77 -1.7(15) . .
C75 C76 C77 C80 -176.2(10) . .
C75 C76 C77 C78 4.0(14) . .
C76 C77 C78 C79 -5.5(15) . .
C80 C77 C78 C79 174.6(10) . .
C77 C78 C79 C74 4.7(15) . .
C75 C74 C79 C78 -2.5(15) . .
C73 C74 C79 C78 171.6(9) . .
C76 C77 C80 C81 -128(9) . .
C78 C77 C80 C81 52(9) . .
C77 C80 C81 C82 -55(62) . .
C80 C81 C82 C83 -62(60) . .
C81 C82 C83 C84 -134(6) . .
C82 C83 C84 C89 88(5) . .
C82 C83 C84 C85 -101(5) . .
C89 C84 C85 C86 -1.3(16) . .
C83 C84 C85 C86 -173.7(9) . .
C84 C85 C86 C87 0.4(16) . .
C85 C86 C87 C88 -0.1(16) . .
C85 C86 C87 C90 -172.1(9) . .
C86 C87 C88 C89 0.7(15) . .
C90 C87 C88 C89 172.3(9) . .
C85 C84 C89 C88 1.9(17) . .
C83 C84 C89 C88 173.0(10) . .
C87 C88 C89 C84 -1.6(17) . .
Zn8 O20 C90 O19 -5.8(15) 3_565 .
Zn8 O20 C90 C87 170.0(6) 3_565 .
Zn5 O19 C90 O20 -4.2(14) 3_565 .
Zn5 O19 C90 C87 -179.9(5) 3_565 .
C86 C87 C90 O20 -176.8(9) . .
C88 C87 C90 O20 11.8(14) . .
C86 C87 C90 O19 -0.3(13) . .
C88 C87 C90 O19 -171.8(9) . .
Zn6 O21 C91 O22 -9.9(18) . .
Zn6 O21 C91 C92 164.0(6) . .
Zn8 O22 C91 O21 -7.0(14) . .
Zn8 O22 C91 C92 178.9(5) . .
O21 C91 C92 C93 22.2(14) . .
O22 C91 C92 C93 -163.4(9) . .
O21 C91 C92 C97 -169.0(10) . .
O22 C91 C92 C97 5.4(14) . .
C97 C92 C93 C94 5.7(16) . .
C91 C92 C93 C94 175.2(10) . .
C92 C93 C94 C95 -2.6(18) . .
C93 C94 C95 C98 -178.8(11) . .
C93 C94 C95 C96 -0.4(17) . .
C98 C95 C96 C97 178.4(11) . .
C94 C95 C96 C97 0.0(17) . .
C95 C96 C97 C92 3.2(18) . .
C93 C92 C97 C96 -5.9(16) . .
C91 C92 C97 C96 -174.6(9) . .
C96 C95 C98 C99 -159(3) . .
C94 C95 C98 C99 20(4) . .
C95 C98 C99 C100 173(2) . .
C98 C99 C100 C101 -155(11) . .
C99 C100 C101 C102 -29(21) . .
C100 C101 C102 C103 -141(10) . .
C100 C101 C102 C107 32(11) . .
C101 C102 C103 C104 177.7(10) . .
C107 C102 C103 C104 4.9(16) . .
C102 C103 C104 C105 -1.6(15) . .
C103 C104 C105 C106 0.5(15) . .
C103 C104 C105 C108 164.5(9) . .
C104 C105 C106 C107 -3.1(16) . .
C108 C105 C106 C107 -166.2(9) . .
C105 C106 C107 C102 6.4(16) . .
C103 C102 C107 C106 -7.1(15) . .
C101 C102 C107 C106 180.0(10) . .
Zn8 O24 C108 O23 -11.9(13) 2_764 .
Zn8 O24 C108 C105 -179.0(5) 2_764 .
Zn7 O23 C108 O24 -3.4(13) 2_764 .
Zn7 O23 C108 C105 163.9(5) 2_764 .
C106 C105 C108 O24 -4.7(14) . .
C104 C105 C108 O24 -168.2(8) . .
C106 C105 C108 O23 -173.6(9) . .
C104 C105 C108 O23 22.9(12) . .
