#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/67/7036769.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_7036769
loop_
_publ_author_name
'McCormick, Laura J.'
'Morris, Samuel A.'
'Teat, Simon J.'
'McPherson, Matthew J.'
'Slawin, Alexandra M. Z.'
'Morris, Russell E.'
_publ_section_title
;
 Coordination polymers of Zn(II) and 5-methoxy isophthalate.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17686
_journal_page_last               17695
_journal_paper_doi               10.1039/c5dt02924d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C49.5 H51 O37 Zn6'
_chemical_formula_weight         1630.12
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-09-08 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.7402(15)
_cell_length_b                   28.559(4)
_cell_length_c                   42.642(6)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.6
_cell_volume                     13080(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT (beta)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 with APEXII diffractometer'
_diffrn_measurement_method       'ω/φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            84982
_diffrn_reflns_theta_full        26.19
_diffrn_reflns_theta_max         26.19
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    2.772
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. M. Sheldrick'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             6592
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.263
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         10084
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0808P)²+117.1270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1975
_refine_ls_wR_factor_ref         0.2056
_reflns_number_gt                8556
_reflns_number_total             10084
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5dt02924d2.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_original_formula_sum        'C49.50 H51 O37 Zn6'
_cod_database_code               7036769
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7577(9) -0.0019(3) 0.4143(2) 0.042(2) Uani 1 1 d . . .
C2 C 0.7062(10) 0.0378(3) 0.4327(2) 0.048(2) Uani 1 1 d . . .
C3 C 0.7303(9) 0.0835(3) 0.4226(2) 0.039(2) Uani 1 1 d . . .
H3 H 0.7793 0.0888 0.4044 0.046 Uiso 1 1 calc R . .
C4 C 0.6830(9) 0.1208(3) 0.4391(2) 0.040(2) Uani 1 1 d . . .
C5 C 0.7040(9) 0.1702(3) 0.42748(19) 0.041(2) Uani 1 1 d . . .
C6 C 0.6133(11) 0.1138(3) 0.4664(2) 0.055(3) Uani 1 1 d . A .
H6 H 0.5825 0.1396 0.4781 0.066 Uiso 1 1 calc R . .
C7 C 0.5900(13) 0.0677(3) 0.4760(3) 0.066(3) Uani 1 1 d . . .
C8 C 0.6345(12) 0.0301(3) 0.4587(2) 0.064(3) Uani 1 1 d . A .
H8 H 0.6152 -0.0010 0.4649 0.077 Uiso 1 1 calc R . .
C9A C 0.511(3) 0.0892(10) 0.5244(7) 0.071(8) Uiso 0.47(3) 1 d P A 1
H9A1 H 0.4826 0.0766 0.5446 0.106 Uiso 0.47(3) 1 calc PR A 1
H9A2 H 0.4415 0.1053 0.5140 0.106 Uiso 0.47(3) 1 calc PR A 1
H9A3 H 0.5790 0.1114 0.5279 0.106 Uiso 0.47(3) 1 calc PR A 1
C9B C 0.450(2) 0.0966(7) 0.5170(5) 0.051(6) Uiso 0.53(3) 1 d P A 2
H9B1 H 0.3861 0.0848 0.5315 0.077 Uiso 0.53(3) 1 calc PR A 2
H9B2 H 0.4124 0.1198 0.5029 0.077 Uiso 0.53(3) 1 calc PR A 2
H9B3 H 0.5172 0.1112 0.5290 0.077 Uiso 0.53(3) 1 calc PR A 2
C10 C 0.5509(8) 0.3021(3) 0.37469(19) 0.0366(19) Uani 1 1 d . B .
C11 C 0.4366(8) 0.3085(3) 0.3546(2) 0.044(2) Uani 1 1 d . . .
C12 C 0.3246(8) 0.2880(3) 0.3633(2) 0.040(2) Uani 1 1 d . B .
H12 H 0.3209 0.2681 0.3812 0.048 Uiso 1 1 calc R . .
C13 C 0.2184(9) 0.2965(4) 0.3458(2) 0.049(2) Uani 1 1 d . . .
C14 C 0.0936(8) 0.2779(3) 0.3562(2) 0.041(2) Uani 1 1 d . B .
C15A C 0.2159(17) 0.3381(7) 0.3232(4) 0.039(4) Uiso 0.482(11) 1 d P B 1
H15A H 0.1404 0.3488 0.3140 0.046 Uiso 0.482(11) 1 calc PR B 1
C16A C 0.3253(17) 0.3590(7) 0.3168(4) 0.040(4) Uiso 0.482(11) 1 d P B 1
C17A C 0.4338(17) 0.3463(7) 0.3327(4) 0.037(4) Uiso 0.482(11) 1 d P B 1
H17A H 0.5082 0.3634 0.3288 0.045 Uiso 0.482(11) 1 calc PR B 1
C18A C 0.236(3) 0.4171(11) 0.2822(7) 0.087(9) Uiso 0.482(11) 1 d P B 1
C15B C 0.2319(16) 0.3129(7) 0.3165(4) 0.039(4) Uiso 0.518(11) 1 d P B 2
H15B H 0.1618 0.3137 0.3029 0.046 Uiso 0.518(11) 1 calc PR B 2
C16B C 0.3480(17) 0.3290(7) 0.3054(4) 0.046(5) Uiso 0.518(11) 1 d P B 2
C17B C 0.4522(17) 0.3252(7) 0.3241(4) 0.040(4) Uiso 0.518(11) 1 d P B 2
H17B H 0.5321 0.3337 0.3164 0.048 Uiso 0.518(11) 1 calc PR B 2
C18B C 0.461(2) 0.3653(9) 0.2617(6) 0.074(7) Uiso 0.518(11) 1 d P . 2
C19 C 0.6724(9) 0.3435(3) 0.4613(2) 0.039(2) Uani 1 1 d . B .
C20 C 0.6382(10) 0.3734(3) 0.4886(2) 0.050(2) Uani 1 1 d . . .
C21 C 0.5921(9) 0.3527(3) 0.5164(2) 0.043(2) Uani 1 1 d . C .
H21 H 0.5790 0.3199 0.5174 0.051 Uiso 1 1 calc R . .
C22 C 0.5664(10) 0.3804(3) 0.5419(2) 0.049(2) Uani 1 1 d . . .
C23 C 0.5306(9) 0.3585(4) 0.5727(2) 0.046(2) Uani 1 1 d . C .
C24A C 0.603(2) 0.4304(7) 0.5404(5) 0.036(5) Uiso 0.51(2) 1 d P C 1
H24A H 0.5956 0.4496 0.5585 0.044 Uiso 0.51(2) 1 calc PR C 1
C25A C 0.648(2) 0.4486(7) 0.5139(5) 0.043(5) Uiso 0.51(2) 1 d P C 1
C26A C 0.685(2) 0.4194(7) 0.4881(5) 0.046(5) Uiso 0.51(2) 1 d P C 1
H26A H 0.7386 0.4304 0.4719 0.055 Uiso 0.51(2) 1 calc PR C 1
C27A C 0.657(2) 0.5267(8) 0.5341(5) 0.060(6) Uiso 0.51(2) 1 d P C 1
H27A H 0.6852 0.5580 0.5279 0.090 Uiso 0.51(2) 1 calc PR C 1
H27B H 0.7016 0.5169 0.5531 0.090 Uiso 0.51(2) 1 calc PR C 1
H27C H 0.5675 0.5273 0.5383 0.090 Uiso 0.51(2) 1 calc PR C 1
C24B C 0.557(3) 0.4283(8) 0.5404(5) 0.048(6) Uiso 0.49(2) 1 d P C 2
H24B H 0.5258 0.4460 0.5575 0.057 Uiso 0.49(2) 1 calc PR C 2
C25B C 0.596(3) 0.4502(8) 0.5124(6) 0.052(6) Uiso 0.49(2) 1 d P C 2
C26B C 0.631(2) 0.4227(6) 0.4864(4) 0.031(4) Uiso 0.49(2) 1 d P C 2
H26B H 0.6504 0.4375 0.4670 0.037 Uiso 0.49(2) 1 calc PR C 2
C27B C 0.585(3) 0.5259(11) 0.5328(7) 0.084(9) Uiso 0.49(2) 1 d P C 2
H27D H 0.5966 0.5590 0.5274 0.127 Uiso 0.49(2) 1 calc PR C 2
H27E H 0.6417 0.5175 0.5499 0.127 Uiso 0.49(2) 1 calc PR C 2
H27F H 0.4988 0.5207 0.5394 0.127 Uiso 0.49(2) 1 calc PR C 2
C28 C 0.2760(9) 0.2970(3) 0.66344(19) 0.040(2) Uani 1 1 d . C .
C29 C 0.1956(9) 0.3340(3) 0.6773(2) 0.039(2) Uani 1 1 d . C .
C30 C 0.2284(12) 0.3811(3) 0.6726(2) 0.055(3) Uani 1 1 d . . .
H30 H 0.3040 0.3880 0.6620 0.066 Uiso 1 1 calc R . .
C31 C 0.1550(11) 0.4174(3) 0.6828(2) 0.058(3) Uani 1 1 d D C .
C32 C 0.1918(9) 0.4678(3) 0.6747(2) 0.049(2) Uani 1 1 d D . .
C33 C 0.0496(12) 0.4059(3) 0.6981(3) 0.064(3) Uani 1 1 d . . .
H33 H -0.0035 0.4305 0.7049 0.077 Uiso 1 1 calc R C .
C34 C 0.0127(10) 0.3580(4) 0.7047(3) 0.060(3) Uani 1 1 d . C .
C35 C 0.0873(9) 0.3220(3) 0.6934(2) 0.047(2) Uani 1 1 d . . .
H35 H 0.0651 0.2901 0.6966 0.056 Uiso 1 1 calc R C .
C36A C -0.184(5) 0.387(2) 0.7265(14) 0.088(19) Uiso 0.25(2) 1 d P C 1
H36A H -0.2563 0.3746 0.7377 0.133 Uiso 0.25(2) 1 calc PR C 1
H36B H -0.2109 0.4008 0.7066 0.133 Uiso 0.25(2) 1 calc PR C 1
H36C H -0.1430 0.4109 0.7393 0.133 Uiso 0.25(2) 1 calc PR C 1
C36B C -0.1326(18) 0.3034(7) 0.7256(5) 0.089(6) Uiso 0.75(2) 1 d P C 2
H36D H -0.2120 0.3039 0.7369 0.134 Uiso 0.75(2) 1 calc PR C 2
H36E H -0.0699 0.2872 0.7383 0.134 Uiso 0.75(2) 1 calc PR C 2
H36F H -0.1432 0.2870 0.7056 0.134 Uiso 0.75(2) 1 calc PR C 2
C37 C 0.0166(9) 0.6092(3) 0.6194(2) 0.042(2) Uani 1 1 d . . .
C38 C -0.0980(9) 0.6202(3) 0.6017(2) 0.045(2) Uani 1 1 d . . .
C39 C -0.2103(8) 0.5983(3) 0.6094(2) 0.039(2) Uani 1 1 d . . .
H39 H -0.2131 0.5759 0.6259 0.047 Uiso 1 1 calc R . .
C40 C -0.3170(8) 0.6093(3) 0.5930(2) 0.041(2) Uani 1 1 d . . .
C41 C -0.4383(9) 0.5867(3) 0.6022(2) 0.042(2) Uani 1 1 d . . .
C42 C -0.3147(9) 0.6423(3) 0.5691(2) 0.045(2) Uani 1 1 d . . .
H42 H -0.3889 0.6497 0.5580 0.054 Uiso 1 1 calc R . .
C43 C -0.2054(10) 0.6644(4) 0.5616(2) 0.057(3) Uani 1 1 d . . .
C44 C -0.0961(10) 0.6528(4) 0.5778(2) 0.054(3) Uani 1 1 d . . .
H44 H -0.0198 0.6675 0.5723 0.064 Uiso 1 1 calc R . .
C45A C -0.2984(15) 0.7069(6) 0.5199(4) 0.069(5) Uiso 0.72(2) 1 d P . .
H45A H -0.3686 0.6877 0.5269 0.104 Uiso 0.72(2) 1 calc PR . .
H45B H -0.2808 0.7004 0.4978 0.104 Uiso 0.72(2) 1 calc PR . .
H45C H -0.3193 0.7401 0.5224 0.104 Uiso 0.72(2) 1 calc PR . .
C45B C -0.094(4) 0.7218(16) 0.5288(11) 0.072(14) Uiso 0.28(2) 1 d P . .
H45D H -0.1155 0.7413 0.5107 0.108 Uiso 0.28(2) 1 calc PR . .
H45E H -0.0260 0.7004 0.5230 0.108 Uiso 0.28(2) 1 calc PR . .
H45F H -0.0667 0.7418 0.5461 0.108 Uiso 0.28(2) 1 calc PR . .
C46 C 0.1414(10) 0.6364(3) 0.70408(19) 0.045(2) Uani 1 1 d . . .
C47 C 0.0698(9) 0.6636(3) 0.72811(18) 0.041(2) Uani 1 1 d . . .
C48 C 0.0000 0.6392(4) 0.7500 0.045(3) Uani 1 2 d S . .
C49 C 0.0736(11) 0.7129(3) 0.7281(2) 0.054(3) Uani 1 1 d . . .
C50 C 0.0249(13) 0.7362(4) 0.7497(5) 0.026(4) Uiso 0.50 1 d P . .
C51A C -0.009(7) 0.8118(10) 0.7734(8) 0.048(10) Uiso 0.37(8) 1 d P . 1
C51B C -0.056(10) 0.8127(17) 0.7703(13) 0.01(3) Uiso 0.13(8) 1 d P . 2
O1 O 0.7120(6) -0.04183(19) 0.41809(14) 0.0435(15) Uani 1 1 d . . .
O1H O 0.8379(5) 0.27179(18) 0.39994(12) 0.0330(12) Uani 1 1 d . . .
O2 O 0.8462(7) 0.0080(2) 0.39620(19) 0.067(2) Uani 1 1 d . . .
O1W O 1.0295(8) 0.0453(3) 0.35838(19) 0.077(2) Uani 1 1 d . . .
O2H O 0.3084(5) 0.57435(19) 0.64483(12) 0.0367(13) Uani 1 1 d . . .
O3 O 0.7550(7) 0.1755(2) 0.40180(14) 0.0489(16) Uani 1 1 d . . .
O2W O 1.0037(9) -0.0315(3) 0.31316(17) 0.081(3) Uani 1 1 d . . .
O4 O 0.6624(6) 0.2029(2) 0.44439(14) 0.0467(16) Uani 1 1 d . . .
O5A O 0.550(2) 0.0547(5) 0.5065(4) 0.050(5) Uiso 0.47(3) 1 d P A 1
O5B O 0.4986(18) 0.0583(4) 0.4988(3) 0.044(4) Uiso 0.53(3) 1 d P A 2
O6 O 0.5446(6) 0.2727(2) 0.39619(14) 0.0447(15) Uani 1 1 d . . .
O7 O 0.6436(5) 0.32797(19) 0.36866(13) 0.0344(13) Uani 1 1 d . . .
O8 O 0.0918(6) 0.2445(2) 0.37555(15) 0.0480(15) Uani 1 1 d . . .
O9 O -0.0006(6) 0.2980(2) 0.34501(13) 0.0404(14) Uani 1 1 d . . .
O10A O 0.3412(13) 0.3959(5) 0.2957(3) 0.052(4) Uiso 0.482(11) 1 d P B 1
O10B O 0.3451(13) 0.3501(5) 0.2757(3) 0.061(4) Uiso 0.518(11) 1 d P B 2
O11 O 0.6370(7) 0.3012(2) 0.46244(14) 0.0490(16) Uani 1 1 d . . .
O12 O 0.7393(6) 0.35900(19) 0.43941(13) 0.0435(15) Uani 1 1 d . . .
O13 O 0.4927(7) 0.3162(2) 0.57125(15) 0.0520(16) Uani 1 1 d . . .
O14 O 0.5411(8) 0.3808(3) 0.59781(15) 0.064(2) Uani 1 1 d . . .
O15A O 0.682(2) 0.4954(6) 0.5102(4) 0.068(5) Uiso 0.51(2) 1 d P C 1
O15B O 0.6114(18) 0.4978(5) 0.5062(3) 0.053(5) Uiso 0.49(2) 1 d P C 2
O16 O 0.3798(6) 0.3092(2) 0.65245(14) 0.0474(15) Uani 1 1 d . . .
O17 O 0.2352(5) 0.25575(19) 0.66399(13) 0.0374(13) Uani 1 1 d . . .
O18A O 0.290(2) 0.4720(8) 0.6608(7) 0.098(8) Uiso 0.49(2) 1 d P . 1
O18B O 0.3054(15) 0.4772(5) 0.6753(4) 0.056(5) Uiso 0.51(2) 1 d P . 2
O19 O 0.1126(11) 0.4951(3) 0.6766(2) 0.089(3) Uani 1 1 d D C 1
O20 O -0.0946(8) 0.3482(3) 0.7201(2) 0.082(3) Uani 1 1 d . . .
O21 O 0.0110(6) 0.5769(2) 0.63973(15) 0.0522(17) Uani 1 1 d . C .
O22 O 0.1163(5) 0.6318(2) 0.61375(13) 0.0369(13) Uani 1 1 d . . .
O23 O -0.4311(6) 0.5550(2) 0.62290(15) 0.0489(16) Uani 1 1 d . . .
O24 O -0.5332(6) 0.6003(2) 0.58890(13) 0.0416(14) Uani 1 1 d . . .
O25 O -0.1946(8) 0.6965(3) 0.53774(17) 0.075(2) Uani 1 1 d . . .
O26 O 0.1282(7) 0.5921(2) 0.70515(14) 0.0548(18) Uani 1 1 d . C .
O27 O 0.2067(6) 0.6563(2) 0.68366(13) 0.0430(15) Uani 1 1 d . . .
O28 O 0.0376(10) 0.7846(4) 0.7484(3) 0.043(3) Uiso 0.50 1 d P . .
O100 O 0.7918(14) 0.3887(5) 0.6151(4) 0.055(5) Uiso 0.444(16) 1 d P . .
O101 O 0.9954(14) 0.0629(5) 0.2893(3) 0.080 Uiso 0.599(16) 1 d P . .
O102 O -0.2796(14) 0.4245(5) 0.7450(4) 0.080 Uiso 0.584(17) 1 d P D 2
O103 O 0.092(2) 0.5007(8) 0.7494(5) 0.080 Uiso 0.400(19) 1 d P . .
O104 O -0.296(2) 0.3553(8) 0.6640(6) 0.080 Uiso 0.377(17) 1 d P . .
O105 O 0.350(2) 0.1764(8) 0.4250(5) 0.080 Uiso 0.415(17) 1 d P . .
O106 O 1.281(3) 0.1053(10) 0.3507(7) 0.080 Uiso 0.310(17) 1 d P . .
O107 O 0.848(3) 0.3493(10) 0.6048(7) 0.080 Uiso 0.320(12) 1 d P . .
O108 O 0.213(2) 0.4389(9) 0.3080(6) 0.080 Uiso 0.368(17) 1 d P E 2
O109 O 0.848(3) 0.4709(13) 0.6087(8) 0.080 Uiso 0.264(12) 1 d P . .
O111 O 0.914(2) 0.2678(8) 0.4630(5) 0.080 Uiso 0.395(17) 1 d P . .
O112 O 0.850(3) 0.4325(10) 0.6003(7) 0.080 Uiso 0.320(12) 1 d P . .
O113 O 0.932(3) 0.3347(12) 0.6149(8) 0.080 Uiso 0.264(12) 1 d P . .
O114 O 0.167(2) 0.5156(8) 0.7527(5) 0.080 Uiso 0.42(2) 1 d P . .
Zn1 Zn 0.92914(9) -0.01845(3) 0.35801(2) 0.0382(3) Uani 1 1 d . . .
Zn2 Zn 0.68615(10) 0.26415(3) 0.42564(2) 0.0398(3) Uani 1 1 d . B .
Zn3 Zn 0.43194(9) 0.28819(3) 0.60983(2) 0.0354(3) Uani 1 1 d . . .
Zn4 Zn 0.31629(9) 0.19882(3) 0.64469(2) 0.0316(2) Uani 1 1 d . . .
Zn5 Zn 0.15271(10) 0.55830(4) 0.66575(2) 0.0416(3) Uani 1 1 d . . .
Zn6 Zn -0.71377(9) 0.60079(3) 0.59965(2) 0.0328(3) Uani 1 1 d . . .
H19 H 0.048(6) 0.488(3) 0.6908(18) 0.049 Uiso 1 1 d D F 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
O O 0.0133 0.0073 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Zn Zn 0.2247 1.6672 'Calculated using XDISP in WinGX (Farrugia, 1999)'
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 C1 O2 125.4(8) . .
O1 C1 C2 118.7(8) . .
O2 C1 C2 115.8(8) . .
C8 C2 C3 120.3(8) . .
C8 C2 C1 121.0(8) . .
C3 C2 C1 118.7(8) . .
C4 C3 C2 119.8(8) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C6 120.9(8) . .
C3 C4 C5 119.9(8) . .
C6 C4 C5 119.2(8) . .
O3 C5 O4 124.9(8) . .
O3 C5 C4 118.3(7) . .
O4 C5 C4 116.7(7) . .
C4 C6 C7 118.3(8) . .
C4 C6 H6 120.8 . .
C7 C6 H6 120.8 . .
C8 C7 C6 120.6(9) . .
C8 C7 O5B 117.4(9) . .
C6 C7 O5B 120.4(10) . .
C8 C7 O5A 113.0(10) . .
C6 C7 O5A 124.6(10) . .
O5B C7 O5A 26.5(7) . .
C2 C8 C7 120.0(8) . .
C2 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
O5A C9A H9A1 109.5 . .
O5A C9A H9A2 109.5 . .
H9A1 C9A H9A2 109.5 . .
O5A C9A H9A3 109.5 . .
H9A1 C9A H9A3 109.5 . .
H9A2 C9A H9A3 109.5 . .
O5B C9B H9B1 109.5 . .
O5B C9B H9B2 109.5 . .
H9B1 C9B H9B2 109.5 . .
O5B C9B H9B3 109.5 . .
H9B1 C9B H9B3 109.5 . .
H9B2 C9B H9B3 109.5 . .
O6 C10 O7 125.8(8) . .
O6 C10 C11 117.2(8) . .
O7 C10 C11 117.0(7) . .
C12 C11 C17B 119.8(10) . .
C12 C11 C17A 118.4(11) . .
C17B C11 C17A 30.0(8) . .
C12 C11 C10 120.1(8) . .
C17B C11 C10 118.3(10) . .
C17A C11 C10 118.8(10) . .
C13 C12 C11 119.6(8) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
C15B C13 C12 118.3(11) . .
C15B C13 C14 119.5(10) . .
C12 C13 C14 120.8(8) . .
C15B C13 C15A 31.2(9) . .
C12 C13 C15A 119.4(10) . .
C14 C13 C15A 116.3(10) . .
O9 C14 O8 125.5(8) . .
O9 C14 C13 116.3(8) . .
O8 C14 C13 118.1(8) . .
C16A C15A C13 117.1(16) . .
C16A C15A H15A 121.4 . .
C13 C15A H15A 121.4 . .
C15A C16A C17A 121.2(17) . .
C15A C16A O10A 124.8(17) . .
C17A C16A O10A 113.9(16) . .
C16A C17A C11 122.0(16) . .
C16A C17A H17A 119.0 . .
C11 C17A H17A 119.0 . .
C13 C15B C16B 121.4(15) . .
C13 C15B H15B 119.3 . .
C16B C15B H15B 119.3 . .
C17B C16B O10B 125.0(17) . .
C17B C16B C15B 119.9(17) . .
O10B C16B C15B 115.0(16) . .
C16B C17B C11 117.9(16) . .
C16B C17B H17B 121.0 . .
C11 C17B H17B 121.0 . .
C18B C18B O10B 150(3) 3_655 .
O12 C19 O11 122.2(8) . .
O12 C19 C20 121.3(8) . .
O11 C19 C20 116.4(8) . .
C26A C20 C26B 24.4(9) . .
C26A C20 C21 121.9(11) . .
C26B C20 C21 117.1(10) . .
C26A C20 C19 115.7(11) . .
C26B C20 C19 122.1(10) . .
C21 C20 C19 120.1(8) . .
C22 C21 C20 119.5(8) . .
C22 C21 H21 120.2 . .
C20 C21 H21 120.2 . .
C21 C22 C24B 123.6(12) . .
C21 C22 C24A 117.9(11) . .
C24B C22 C24A 19.7(11) . .
C21 C22 C23 120.2(8) . .
C24B C22 C23 115.8(12) . .
C24A C22 C23 120.3(10) . .
O14 C23 O13 123.6(9) . .
O14 C23 C22 120.8(9) . .
O13 C23 C22 115.5(8) . .
C25A C24A C22 120.4(17) . .
C25A C24A H24A 119.8 . .
C22 C24A H24A 119.8 . .
C24A C25A O15A 124.1(19) . .
C24A C25A C26A 121.5(19) . .
O15A C25A C26A 113.5(18) . .
C20 C26A C25A 115.4(17) . .
C20 C26A H26A 122.3 . .
C25A C26A H26A 122.3 . .
O15A C27A H27A 109.5 . .
O15A C27A H27B 109.5 . .
H27A C27A H27B 109.5 . .
O15A C27A H27C 109.5 . .
H27A C27A H27C 109.5 . .
H27B C27A H27C 109.5 . .
C22 C24B C25B 117(2) . .
C22 C24B H24B 121.4 . .
C25B C24B H24B 121.4 . .
O15B C25B C24B 129(2) . .
O15B C25B C26B 111.1(19) . .
C24B C25B C26B 120(2) . .
C20 C26B C25B 121.0(16) . .
C20 C26B H26B 119.5 . .
C25B C26B H26B 119.5 . .
O15B C27B H27D 109.5 . .
O15B C27B H27E 109.5 . .
H27D C27B H27E 109.5 . .
O15B C27B H27F 109.5 . .
H27D C27B H27F 109.5 . .
H27E C27B H27F 109.5 . .
O17 C28 O16 125.1(8) . .
O17 C28 C29 117.1(8) . .
O16 C28 C29 117.8(8) . .
C35 C29 C30 121.2(9) . .
C35 C29 C28 120.3(8) . .
C30 C29 C28 118.5(9) . .
C31 C30 C29 122.2(11) . .
C31 C30 H30 118.9 . .
C29 C30 H30 118.9 . .
C33 C31 C30 116.9(9) . .
C33 C31 C32 123.6(10) . .
C30 C31 C32 119.4(10) . .
O19 C32 O18A 127.4(15) . .
O19 C32 O18B 125.0(12) . .
O18A C32 O18B 31.0(13) . .
O19 C32 C31 115.4(9) . .
O18A C32 C31 115.1(14) . .
O18B C32 C31 116.5(11) . .
C31 C33 C34 123.6(9) . .
C31 C33 H33 118.2 . .
C34 C33 H33 118.2 . .
O20 C34 C35 120.3(10) . .
O20 C34 C33 121.4(10) . .
C35 C34 C33 118.2(10) . .
C34 C35 C29 118.0(9) . .
C34 C35 H35 121.0 . .
C29 C35 H35 121.0 . .
O20 C36A H36A 109.5 . .
O20 C36A H36B 109.5 . .
H36A C36A H36B 109.5 . .
O20 C36A H36C 109.5 . .
H36A C36A H36C 109.5 . .
H36B C36A H36C 109.5 . .
O20 C36B H36D 109.5 . .
O20 C36B H36E 109.5 . .
H36D C36B H36E 109.5 . .
O20 C36B H36F 109.5 . .
H36D C36B H36F 109.5 . .
H36E C36B H36F 109.5 . .
O21 C37 O22 122.7(9) . .
O21 C37 C38 117.7(8) . .
O22 C37 C38 119.7(8) . .
C44 C38 C39 119.1(9) . .
C44 C38 C37 120.6(8) . .
C39 C38 C37 120.3(8) . .
C40 C39 C38 119.8(8) . .
C40 C39 H39 120.1 . .
C38 C39 H39 120.1 . .
C39 C40 C42 120.8(8) . .
C39 C40 C41 119.4(8) . .
C42 C40 C41 119.8(9) . .
O24 C41 O23 126.7(8) . .
O24 C41 C40 117.6(8) . .
O23 C41 C40 115.7(9) . .
C43 C42 C40 120.0(9) . .
C43 C42 H42 120.0 . .
C40 C42 H42 120.0 . .
C42 C43 O25 123.6(10) . .
C42 C43 C44 119.5(9) . .
O25 C43 C44 116.9(9) . .
C38 C44 C43 120.8(9) . .
C38 C44 H44 119.6 . .
C43 C44 H44 119.6 . .
O25 C45A H45A 109.5 . .
O25 C45A H45B 109.5 . .
H45A C45A H45B 109.5 . .
O25 C45A H45C 109.5 . .
H45A C45A H45C 109.5 . .
H45B C45A H45C 109.5 . .
O25 C45B H45D 109.5 . .
O25 C45B H45E 109.5 . .
H45D C45B H45E 109.5 . .
O25 C45B H45F 109.5 . .
H45D C45B H45F 109.5 . .
H45E C45B H45F 109.5 . .
O27 C46 O26 122.6(8) . .
O27 C46 C47 121.6(8) . .
O26 C46 C47 115.7(8) . .
C48 C47 C49 121.2(9) . .
C48 C47 C46 118.5(8) . .
C49 C47 C46 120.3(8) . .
C47 C48 C47 119.6(11) 3_556 .
C50 C49 C47 121.4(11) . .
C50 C49 C50 17.7(12) . 3_556
C47 C49 C50 113.9(9) . 3_556
C50 C50 C49 117(4) 3_556 .
C50 C50 O28 95.7(8) 3_556 .
C49 C50 O28 117.4(14) . .
C50 C50 O28 64.0(6) 3_556 3_556
C49 C50 O28 134.5(15) . 3_556
O28 C50 O28 32.0(8) . 3_556
C50 C50 C49 45(3) 3_556 3_556
C49 C50 C49 120.0(12) . 3_556
O28 C50 C49 120.8(12) . 3_556
O28 C50 C49 93.1(10) 3_556 3_556
O28 C51A O28 35.2(12) 3_556 .
O28 C51A C51A 44.2(18) 3_556 3_556
O28 C51A C51A 38.1(13) . 3_556
O28 C51B O28 30(2) 3_556 .
C1 O1 Zn6 124.0(6) . 4_656
Zn2 O1H Zn3 115.5(3) . 4_556
Zn2 O1H Zn4 117.2(3) . 4_556
Zn3 O1H Zn4 101.9(2) 4_556 4_556
C1 O2 Zn1 138.7(6) . .
Zn5 O2H Zn1 112.6(3) . 4_456
Zn5 O2H Zn6 114.2(3) . 1_655
Zn1 O2H Zn6 107.4(2) 4_456 1_655
C5 O3 Zn3 129.5(6) . 4_556
C5 O4 Zn2 112.7(5) . .
C9A O5A C7 115.6(17) . .
C7 O5B C9B 118.8(13) . .
C10 O6 Zn2 120.5(6) . .
C10 O7 Zn4 122.7(5) . 4_556
C14 O8 Zn3 123.7(6) . 4_456
C14 O9 Zn4 136.3(6) . 4_456
C16A O10A C18A 119.6(18) . .
C16B O10B C18B 118.8(16) . .
C19 O11 Zn2 113.8(5) . .
C19 O12 Zn6 136.6(6) . 5_566
C23 O13 Zn3 117.0(6) . .
C27A O15A C25A 119.3(18) . .
C25B O15B C27B 112.1(19) . .
C28 O16 Zn3 120.3(6) . .
C28 O17 Zn4 126.6(6) . .
C32 O18A Zn1 147.6(18) . 4_456
C32 O18B Zn1 131.9(13) . 4_456
C32 O19 Zn5 116.9(9) . .
C32 O19 H19 116(6) . .
Zn5 O19 H19 122(6) . .
C34 O20 C36B 122.1(11) . .
C34 O20 C36A 119(2) . .
C36B O20 C36A 118(3) . .
C37 O21 Zn5 123.2(6) . .
C37 O22 Zn6 124.5(6) . 1_655
C37 O22 Zn4 123.1(5) . 8_665
Zn6 O22 Zn4 103.1(2) 1_655 8_665
C41 O23 Zn1 127.6(6) . 4_356
C41 O24 Zn6 134.7(6) . .
C45B O25 C43 129(2) . .
C45B O25 C45A 112(2) . .
C43 O25 C45A 118.8(10) . .
C46 O26 Zn5 116.4(5) . .
C46 O27 Zn4 139.1(6) . 8_665
O28 O28 C51B 106(6) 3_556 3_556
O28 O28 C51A 83(3) 3_556 3_556
C51B O28 C51A 25(3) 3_556 3_556
O28 O28 C50 84.1(7) 3_556 .
C51B O28 C50 138(3) 3_556 .
C51A O28 C50 129(2) 3_556 .
O28 O28 C51A 62(3) 3_556 .
C51B O28 C51A 102(2) 3_556 .
C51A O28 C51A 98(3) 3_556 .
C50 O28 C51A 118.9(17) . .
O28 O28 C50 63.9(7) 3_556 3_556
C51B O28 C50 138(4) 3_556 3_556
C51A O28 C50 119(3) 3_556 3_556
C50 O28 C50 20.3(11) . 3_556
C51A O28 C50 107(2) . 3_556
O28 O28 C51B 44(4) 3_556 .
C51B O28 C51B 100(5) 3_556 .
C51A O28 C51B 88.3(19) 3_556 .
C50 O28 C51B 115(2) . .
C51A O28 C51B 19(2) . .
C50 O28 C51B 98(3) 3_556 .
O107 O100 O106 117(2) . 4_456
O107 O100 O112 111.4(19) . .
O106 O100 O112 110.1(19) 4_456 .
O100 O106 O104 111(2) 4_556 4_656
O113 O107 O100 124(3) . .
O113 O107 O105 98(3) . 4_556
O100 O107 O105 135(3) . 4_556
O109 O112 O100 130(3) . .
O23 Zn1 O2 101.5(3) 4_656 .
O23 Zn1 O2H 95.3(2) 4_656 4_556
O2 Zn1 O2H 93.4(3) . 4_556
O23 Zn1 O2W 89.6(3) 4_656 .
O2 Zn1 O2W 166.7(3) . .
O2H Zn1 O2W 92.8(3) 4_556 .
O23 Zn1 O1W 93.6(3) 4_656 .
O2 Zn1 O1W 84.0(3) . .
O2H Zn1 O1W 171.0(3) 4_556 .
O2W Zn1 O1W 88.0(3) . .
O23 Zn1 O18A 173.4(7) 4_656 4_556
O2 Zn1 O18A 76.2(8) . 4_556
O2H Zn1 O18A 91.0(7) 4_556 4_556
O2W Zn1 O18A 92.0(8) . 4_556
O1W Zn1 O18A 80.1(7) . 4_556
O23 Zn1 O18B 164.2(5) 4_656 4_556
O2 Zn1 O18B 93.0(5) . 4_556
O2H Zn1 O18B 89.8(4) 4_556 4_556
O2W Zn1 O18B 75.3(5) . 4_556
O1W Zn1 O18B 81.7(5) . 4_556
O18A Zn1 O18B 16.8(7) 4_556 4_556
O4 Zn2 O11 96.9(3) . .
O4 Zn2 O1H 115.9(3) . .
O11 Zn2 O1H 127.3(3) . .
O4 Zn2 O6 105.7(3) . .
O11 Zn2 O6 103.5(3) . .
O1H Zn2 O6 105.5(2) . .
O13 Zn3 O16 138.0(3) . .
O13 Zn3 O1H 109.9(3) . 4_456
O16 Zn3 O1H 107.5(2) . 4_456
O13 Zn3 O8 99.4(3) . 4_556
O16 Zn3 O8 95.5(3) . 4_556
O1H Zn3 O8 95.4(2) 4_456 4_556
O13 Zn3 O3 84.6(3) . 4_456
O16 Zn3 O3 79.8(3) . 4_456
O1H Zn3 O3 85.5(2) 4_456 4_456
O8 Zn3 O3 175.2(2) 4_556 4_456
O9 Zn4 O17 107.2(2) 4_556 .
O9 Zn4 O27 88.2(2) 4_556 8_655
O17 Zn4 O27 95.3(2) . 8_655
O9 Zn4 O7 160.5(2) 4_556 4_456
O17 Zn4 O7 91.3(2) . 4_456
O27 Zn4 O7 84.2(2) 8_655 4_456
O9 Zn4 O1H 94.1(2) 4_556 4_456
O17 Zn4 O1H 95.5(2) . 4_456
O27 Zn4 O1H 167.7(2) 8_655 4_456
O7 Zn4 O1H 89.9(2) 4_456 4_456
O9 Zn4 O22 82.1(2) 4_556 8_655
O17 Zn4 O22 169.1(2) . 8_655
O27 Zn4 O22 90.6(2) 8_655 8_655
O7 Zn4 O22 80.1(2) 4_456 8_655
O1H Zn4 O22 77.84(19) 4_456 8_655
O19 Zn5 O2H 121.7(4) . .
O19 Zn5 O26 103.1(3) . .
O2H Zn5 O26 113.1(3) . .
O19 Zn5 O21 102.6(4) . .
O2H Zn5 O21 110.1(2) . .
O26 Zn5 O21 104.4(3) . .
O24 Zn6 O1 107.1(3) . 4_356
O24 Zn6 O12 87.0(3) . 5_566
O1 Zn6 O12 96.4(2) 4_356 5_566
O24 Zn6 O2H 95.7(2) . 1_455
O1 Zn6 O2H 95.1(2) 4_356 1_455
O12 Zn6 O2H 166.9(2) 5_566 1_455
O24 Zn6 O22 155.2(2) . 1_455
O1 Zn6 O22 96.6(2) 4_356 1_455
O12 Zn6 O22 83.1(2) 5_566 1_455
O2H Zn6 O22 89.3(2) 1_455 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.253(10) .
C1 O2 1.256(11) .
C1 C2 1.486(12) .
C2 C8 1.367(13) .
C2 C3 1.399(12) .
C3 C4 1.372(12) .
C3 H3 0.9500 .
C4 C6 1.395(12) .
C4 C5 1.512(12) .
C5 O3 1.234(10) .
C5 O4 1.263(10) .
C6 C7 1.402(13) .
C6 H6 0.9500 .
C7 C8 1.387(14) .
C7 O5B 1.408(16) .
C7 O5A 1.419(18) .
C8 H8 0.9500 .
C9A O5A 1.31(3) .
C9A H9A1 0.9800 .
C9A H9A2 0.9800 .
C9A H9A3 0.9800 .
C9B O5B 1.44(2) .
C9B H9B1 0.9800 .
C9B H9B2 0.9800 .
C9B H9B3 0.9800 .
C10 O6 1.245(10) .
C10 O7 1.267(10) .
C10 C11 1.507(12) .
C11 C12 1.389(12) .
C11 C17B 1.40(2) .
C11 C17A 1.43(2) .
C12 C13 1.386(13) .
C12 H12 0.9500 .
C13 C15B 1.342(19) .
C13 C14 1.508(12) .
C13 C15A 1.53(2) .
C14 O9 1.256(11) .
C14 O8 1.263(11) .
C15A C16A 1.34(3) .
C15A H15A 0.9500 .
C16A C17A 1.40(3) .
C16A O10A 1.40(2) .
C17A H17A 0.9500 .
C18A O10A 1.40(3) .
C15B C16B 1.41(3) .
C15B H15B 0.9500 .
C16B C17B 1.38(3) .
C16B O10B 1.40(2) .
C17B H17B 0.9500 .
C18B C18B 1.30(5) 3_655
C18B O10B 1.45(3) .
C19 O12 1.260(10) .
C19 O11 1.269(10) .
C19 C20 1.489(12) .
C20 C26A 1.41(2) .
C20 C26B 1.41(2) .
C20 C21 1.413(12) .
C21 C22 1.372(13) .
C21 H21 0.9500 .
C22 C24B 1.37(2) .
C22 C24A 1.48(2) .
C22 C23 1.508(12) .
C23 O14 1.249(11) .
C23 O13 1.276(12) .
C24A C25A 1.33(3) .
C24A H24A 0.9500 .
C25A O15A 1.39(3) .
C25A C26A 1.44(3) .
C26A H26A 0.9500 .
C27A O15A 1.38(3) .
C27A H27A 0.9800 .
C27A H27B 0.9800 .
C27A H27C 0.9800 .
C24B C25B 1.41(3) .
C24B H24B 0.9500 .
C25B O15B 1.40(3) .
C25B C26B 1.41(3) .
C26B H26B 0.9500 .
C27B O15B 1.42(3) .
C27B H27D 0.9800 .
C27B H27E 0.9800 .
C27B H27F 0.9800 .
C28 O17 1.257(10) .
C28 O16 1.258(11) .
C28 C29 1.488(12) .
C29 C35 1.393(13) .
C29 C30 1.404(13) .
C30 C31 1.372(15) .
C30 H30 0.9500 .
C31 C33 1.347(16) .
C31 C32 1.534(9) .
C32 O19 1.156(13) .
C32 O18A 1.21(3) .
C32 O18B 1.249(18) .
C33 C34 1.452(16) .
C33 H33 0.9500 .
C34 O20 1.354(14) .
C34 C35 1.390(14) .
C35 H35 0.9500 .
C36A O20 1.49(6) .
C36A H36A 0.9800 .
C36A H36B 0.9800 .
C36A H36C 0.9800 .
C36B O20 1.36(2) .
C36B H36D 0.9800 .
C36B H36E 0.9800 .
C36B H36F 0.9800 .
C37 O21 1.267(10) .
C37 O22 1.274(10) .
C37 C38 1.478(14) .
C38 C44 1.381(13) .
C38 C39 1.398(12) .
C39 C40 1.378(13) .
C39 H39 0.9500 .
C40 C42 1.390(13) .
C40 C41 1.505(12) .
C41 O24 1.229(11) .
C41 O23 1.267(11) .
C42 C43 1.370(13) .
C42 H42 0.9500 .
C43 O25 1.374(12) .
C43 C44 1.404(15) .
C44 H44 0.9500 .
C45A O25 1.382(17) .
C45A H45A 0.9800 .
C45A H45B 0.9800 .
C45A H45C 0.9800 .
C45B O25 1.36(4) .
C45B H45D 0.9800 .
C45B H45E 0.9800 .
C45B H45F 0.9800 .
C46 O27 1.256(11) .
C46 O26 1.272(11) .
C46 C47 1.499(13) .
C47 C48 1.385(11) .
C47 C49 1.410(12) .
C48 C47 1.385(11) 3_556
C49 C50 1.249(19) .
C49 C50 1.568(19) 3_556
C50 C50 0.54(3) 3_556
C50 O28 1.389(16) .
C50 O28 1.538(16) 3_556
C50 C49 1.568(19) 3_556
C51A O28 1.25(4) 3_556
C51A O28 1.41(3) .
C51A C51A 2.01(6) 3_556
C51B O28 1.15(5) 3_556
C51B O28 1.59(7) .
O1 Zn6 2.011(6) 4_656
O1H Zn2 1.976(5) .
O1H Zn3 2.032(5) 4_556
O1H Zn4 2.093(5) 4_556
O2 Zn1 2.004(7) .
O1W Zn1 2.117(7) .
O2H Zn5 1.950(6) .
O2H Zn1 2.061(6) 4_456
O2H Zn6 2.083(5) 1_655
O3 Zn3 2.221(7) 4_556
O2W Zn1 2.106(8) .
O4 Zn2 1.940(6) .
O6 Zn2 1.987(6) .
O7 Zn4 2.086(6) 4_556
O8 Zn3 2.052(6) 4_456
O9 Zn4 2.018(6) 4_456
O11 Zn2 1.964(6) .
O12 Zn6 2.041(6) 5_566
O13 Zn3 1.942(6) .
O16 Zn3 1.994(6) .
O17 Zn4 2.020(5) .
O18A Zn1 2.16(2) 4_456
O18B Zn1 2.276(16) 4_456
O19 Zn5 1.912(8) .
O19 H19 0.94(2) .
O21 Zn5 1.957(7) .
O22 Zn6 2.116(6) 1_655
O22 Zn4 2.435(6) 8_665
O23 Zn1 2.001(6) 4_356
O24 Zn6 1.993(6) .
O26 Zn5 1.955(6) .
O27 Zn4 2.072(6) 8_665
O28 O28 0.82(2) 3_556
O28 C51B 1.15(5) 3_556
O28 C51A 1.25(4) 3_556
O28 C50 1.538(16) 3_556
O100 O107 1.35(3) .
O100 O106 1.47(3) 4_456
O100 O112 1.53(3) .
O103 O114 0.92(3) .
O104 O106 1.53(4) 4_356
O105 O107 1.47(3) 4_456
O106 O100 1.47(3) 4_556
O106 O104 1.53(4) 4_656
O107 O113 1.08(4) .
O107 O105 1.47(3) 4_556
O109 O112 1.15(4) .
Zn1 O23 2.001(6) 4_656
Zn1 O2H 2.061(6) 4_556
Zn1 O18A 2.16(2) 4_556
Zn1 O18B 2.276(16) 4_556
Zn3 O1H 2.032(6) 4_456
Zn3 O8 2.052(6) 4_556
Zn3 O3 2.221(7) 4_456
Zn4 O9 2.018(6) 4_556
Zn4 O27 2.072(6) 8_655
Zn4 O7 2.086(6) 4_456
Zn4 O1H 2.093(5) 4_456
Zn4 O22 2.435(6) 8_655
Zn6 O1 2.011(6) 4_356
Zn6 O12 2.041(6) 5_566
Zn6 O2H 2.083(5) 1_455
Zn6 O22 2.116(6) 1_455
