#------------------------------------------------------------------------------
#$Date: 2016-04-05 18:19:26 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181596 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/34/7223437.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_7223437
loop_
_publ_author_name
'McCormick, Laura J.'
'Morris, Samuel A.'
'Slawin, Alexandra M. Z.'
'Teat, Simon J.'
'Morris, Russell E.'
_publ_section_title
;
 Coordination polymers of 5-substituted isophthalic acid.
;
_journal_issue                   7
_journal_name_full               'CrystEngComm / RSC'
_journal_page_first              1123
_journal_page_last               1132
_journal_paper_doi               10.1039/c5ce02091c
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C45 H54.75 O33.5 Zn6'
_chemical_formula_weight         1523.85
_space_group_crystal_system      orthorhombic
_space_group_IT_number           34
_space_group_name_Hall           'P 2 -2n'
_space_group_name_H-M_alt        'P n n 2'
_symmetry_space_group_name_Hall  'P 2 -2n'
_symmetry_space_group_name_H-M   'P n n 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-09-23 deposited with the CCDC.
2015-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.775(3)
_cell_length_b                   27.566(3)
_cell_length_c                   10.8460(13)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.21
_cell_measurement_theta_min      2.68
_cell_volume                     6211.3(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (beta)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD diffractometer'
_diffrn_measurement_method       'ω/θ scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            90099
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         33.601
_diffrn_reflns_theta_min         2.643
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    2.992
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. M. Sheldrick'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_description       block
_exptl_crystal_F_000             3091
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.506
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.491(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         18933
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0699P)²+15.1807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1432
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                16548
_reflns_number_total             18933
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce02091c2.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
;Adding full bibliography for 7223436--7223440.cif.

 Adding full bibliography for 7223436--7223440.cif.
;
_cod_original_cell_volume        6211.4(13)
_cod_original_formula_sum        'C45 H54.75 O33.50 Zn6'
_cod_database_code               7223437
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5528(3) 0.3143(2) 0.7289(5) 0.0222(12) Uani 1 1 d . . . . .
C2 C 0.5735(4) 0.2951(2) 0.6074(5) 0.0251(13) Uani 1 1 d . . . . .
C3 C 0.5400(3) 0.3072(2) 0.5014(6) 0.0241(11) Uani 1 1 d . . . . .
H3 H 0.5043 0.3287 0.5059 0.029 Uiso 1 1 calc R U . . .
C4 C 0.5587(3) 0.2878(2) 0.3882(5) 0.0245(13) Uani 1 1 d . . . . .
C5 C 0.5205(3) 0.2990(2) 0.2768(6) 0.0244(12) Uani 1 1 d . . . . .
C6 C 0.6133(4) 0.2581(3) 0.3814(6) 0.0331(15) Uani 1 1 d . . . . .
H6 H 0.6261 0.2453 0.3039 0.040 Uiso 1 1 calc R U . . .
C7 C 0.6490(5) 0.2468(3) 0.4862(7) 0.043(2) Uani 1 1 d . . . . .
C8 C 0.6278(4) 0.2650(3) 0.5985(6) 0.0339(16) Uani 1 1 d . . . . .
H8 H 0.6508 0.2570 0.6713 0.041 Uiso 1 1 calc R U . . .
C9A C 0.7169(13) 0.2231(11) 0.4715(18) 0.053(6) Uiso 0.61(6) 1 d . . P A 1
H9A1 H 0.7228 0.2125 0.3860 0.079 Uiso 0.61(6) 1 calc R U P A 1
H9A2 H 0.7502 0.2468 0.4928 0.079 Uiso 0.61(6) 1 calc R U P A 1
H9A3 H 0.7203 0.1950 0.5266 0.079 Uiso 0.61(6) 1 calc R U P A 1
C9B C 0.6994(13) 0.2085(10) 0.4761(17) 0.027(7) Uiso 0.39(6) 1 d . . P A 2
H9B1 H 0.7070 0.2010 0.3890 0.041 Uiso 0.39(6) 1 calc R U P A 2
H9B2 H 0.7394 0.2202 0.5136 0.041 Uiso 0.39(6) 1 calc R U P A 2
H9B3 H 0.6850 0.1792 0.5191 0.041 Uiso 0.39(6) 1 calc R U P A 2
C10 C 0.3901(5) 0.4369(3) 0.2482(8) 0.042(2) Uani 1 1 d . . . . .
C11 C 0.3793(5) 0.4909(3) 0.2568(8) 0.0397(19) Uani 1 1 d . . . . .
C12 C 0.4014(4) 0.5212(2) 0.1640(6) 0.0285(14) Uani 1 1 d . . . . .
H12 H 0.4224 0.5079 0.0939 0.034 Uiso 1 1 calc R U . . .
C13 C 0.3926(4) 0.5715(2) 0.1739(6) 0.0273(14) Uani 1 1 d . . . . .
C14 C 0.4167(3) 0.6032(2) 0.0729(6) 0.0231(12) Uani 1 1 d . . . . .
C15A C 0.3562(8) 0.5914(5) 0.2703(14) 0.025(3) Uiso 0.57(3) 1 d . . P B 1
H15A H 0.3483 0.6254 0.2735 0.030 Uiso 0.57(3) 1 calc R U P B 1
C16A C 0.3317(8) 0.5606(5) 0.3619(14) 0.030(3) Uiso 0.57(3) 1 d . . P B 1
C17A C 0.3382(8) 0.5110(5) 0.3484(14) 0.029(3) Uiso 0.57(3) 1 d . . P B 1
H17A H 0.3149 0.4900 0.4013 0.035 Uiso 0.57(3) 1 calc R U P B 1
C18A C 0.3005(9) 0.5819(6) 0.4759(16) 0.041(4) Uiso 0.57(3) 1 d . . P B 1
H18A H 0.3000 0.6173 0.4695 0.062 Uiso 0.57(3) 1 calc R U P B 1
H18B H 0.2563 0.5698 0.4829 0.062 Uiso 0.57(3) 1 calc R U P B 1
H18C H 0.3251 0.5722 0.5490 0.062 Uiso 0.57(3) 1 calc R U P B 1
C15B C 0.3746(10) 0.5911(6) 0.2914(17) 0.023(4) Uiso 0.43(3) 1 d . . P B 2
H15B H 0.3763 0.6252 0.3037 0.028 Uiso 0.43(3) 1 calc R U P B 2
C16B C 0.3553(9) 0.5622(5) 0.3849(15) 0.022(3) Uiso 0.43(3) 1 d . . P B 2
C17B C 0.3604(9) 0.5121(5) 0.3725(15) 0.020(3) Uiso 0.43(3) 1 d . . P B 2
H17B H 0.3514 0.4917 0.4409 0.024 Uiso 0.43(3) 1 calc R U P B 2
C18B C 0.3280(10) 0.5854(6) 0.5010(18) 0.031(4) Uiso 0.43(3) 1 d . . P B 2
H18D H 0.3162 0.5599 0.5600 0.047 Uiso 0.43(3) 1 calc R U P B 2
H18E H 0.3604 0.6067 0.5380 0.047 Uiso 0.43(3) 1 calc R U P B 2
H18F H 0.2897 0.6044 0.4798 0.047 Uiso 0.43(3) 1 calc R U P B 2
C19 C 0.3490(3) 0.2714(2) 0.1712(7) 0.0287(14) Uani 1 1 d . . . . .
C20 C 0.3022(3) 0.2437(2) 0.2470(7) 0.0253(13) Uani 1 1 d . . . . .
C21 C 0.2604(3) 0.2687(2) 0.3261(8) 0.0255(11) Uani 1 1 d . . . . .
H21 H 0.2603 0.3032 0.3264 0.031 Uiso 1 1 calc R U . . .
C22 C 0.2197(3) 0.2440(2) 0.4031(6) 0.0245(12) Uani 1 1 d . . . . .
C23 C 0.1727(3) 0.2717(2) 0.4791(6) 0.0259(13) Uani 1 1 d . . . . .
C24 C 0.2200(3) 0.1931(2) 0.4053(6) 0.0250(12) Uani 1 1 d . . . . .
H24 H 0.1928 0.1762 0.4608 0.030 Uiso 1 1 calc R U . . .
C25 C 0.2608(4) 0.1672(2) 0.3252(8) 0.0275(11) Uani 1 1 d . . . . .
C26 C 0.3009(3) 0.1930(2) 0.2467(7) 0.0269(13) Uani 1 1 d . . . . .
H26 H 0.3282 0.1758 0.1915 0.032 Uiso 1 1 calc R U . . .
C27 C 0.2611(5) 0.1126(2) 0.3282(9) 0.0397(16) Uani 1 1 d . . . . .
H27A H 0.2297 0.1012 0.3890 0.060 Uiso 1 1 calc R U . . .
H27B H 0.2497 0.1000 0.2465 0.060 Uiso 1 1 calc R U . . .
H27C H 0.3041 0.1011 0.3509 0.060 Uiso 1 1 calc R U . . .
C28 C 0.0013(3) 0.3020(2) 0.3758(5) 0.0253(13) Uani 1 1 d . . . . .
C29 C -0.0380(4) 0.2913(3) 0.2641(6) 0.0291(14) Uani 1 1 d . . . . .
C30 C -0.0211(4) 0.3109(3) 0.1489(7) 0.0326(14) Uani 1 1 d . . . . .
H30 H 0.0142 0.3327 0.1427 0.039 Uiso 1 1 calc R U . . .
C31 C -0.0556(4) 0.2985(3) 0.0450(6) 0.0335(16) Uani 1 1 d . . . . .
C32 C -0.0345(4) 0.3188(3) -0.0783(6) 0.0345(16) Uani 1 1 d . . . . .
C33 C -0.1071(4) 0.2670(4) 0.0530(6) 0.042(2) Uani 1 1 d . . . . .
H33 H -0.1299 0.2579 -0.0195 0.050 Uiso 1 1 calc R U . . .
C34 C -0.1260(5) 0.2481(4) 0.1680(7) 0.048(2) Uani 1 1 d D . . . .
C35 C -0.0911(4) 0.2606(3) 0.2717(7) 0.0380(17) Uani 1 1 d . . . . .
H35 H -0.1035 0.2480 0.3496 0.046 Uiso 1 1 calc R U . . .
C36A C -0.1751(16) 0.2032(14) 0.167(2) 0.049(8) Uiso 0.43(7) 1 d D . P C 1
H36A H -0.1949 0.2004 0.0852 0.073 Uiso 0.43(7) 1 calc R U P C 1
H36B H -0.1518 0.1732 0.1860 0.073 Uiso 0.43(7) 1 calc R U P C 1
H36C H -0.2087 0.2084 0.2289 0.073 Uiso 0.43(7) 1 calc R U P C 1
C36B C -0.1885(9) 0.2199(10) 0.1762(15) 0.039(5) Uiso 0.57(7) 1 d D . P C 2
H36D H -0.2057 0.2147 0.0931 0.058 Uiso 0.57(7) 1 calc R U P C 2
H36E H -0.1805 0.1885 0.2156 0.058 Uiso 0.57(7) 1 calc R U P C 2
H36F H -0.2197 0.2383 0.2252 0.058 Uiso 0.57(7) 1 calc R U P C 2
C37 C 0.1310(6) 0.4409(3) 0.4092(11) 0.067(4) Uani 1 1 d . . . . .
C38 C 0.1330(6) 0.4947(3) 0.4036(9) 0.052(3) Uani 1 1 d . . . . .
C39 C 0.1030(4) 0.5221(2) 0.4954(8) 0.0357(17) Uani 1 1 d . . . . .
H39 H 0.0833 0.5068 0.5641 0.043 Uiso 1 1 calc R U . . .
C40 C 0.1025(4) 0.5729(2) 0.4838(6) 0.0296(15) Uani 1 1 d . . . . .
C41 C 0.0688(4) 0.6028(2) 0.5804(6) 0.0252(13) Uani 1 1 d . . . . .
C42A C 0.1397(7) 0.5945(4) 0.3899(11) 0.024(3) Uiso 0.61(2) 1 d . . P D 1
H42A H 0.1427 0.6289 0.3870 0.029 Uiso 0.61(2) 1 calc R U P D 1
C43A C 0.1717(8) 0.5676(4) 0.3022(12) 0.030(3) Uiso 0.61(2) 1 d . . P D 1
C44A C 0.1723(8) 0.5169(5) 0.3179(14) 0.033(3) Uiso 0.61(2) 1 d . . P D 1
H44A H 0.2001 0.4976 0.2687 0.040 Uiso 0.61(2) 1 calc R U P D 1
C45A C 0.2046(9) 0.5915(6) 0.1959(15) 0.045(4) Uiso 0.61(2) 1 d . . P D 1
H45A H 0.2247 0.5667 0.1436 0.067 Uiso 0.61(2) 1 calc R U P D 1
H45B H 0.1730 0.6098 0.1476 0.067 Uiso 0.61(2) 1 calc R U P D 1
H45C H 0.2378 0.6137 0.2268 0.067 Uiso 0.61(2) 1 calc R U P D 1
C42B C 0.1195(12) 0.5965(7) 0.374(2) 0.027(4) Uiso 0.39(2) 1 d . . P D 2
H42B H 0.1125 0.6304 0.3648 0.033 Uiso 0.39(2) 1 calc R U P D 2
C43B C 0.1458(11) 0.5705(6) 0.2816(18) 0.028(4) Uiso 0.39(2) 1 d . . P D 2
C44B C 0.1495(10) 0.5204(6) 0.2842(19) 0.027(4) Uiso 0.39(2) 1 d . . P D 2
H44B H 0.1621 0.5027 0.2131 0.033 Uiso 0.39(2) 1 calc R U P D 2
C45B C 0.1743(12) 0.5946(8) 0.166(2) 0.040(5) Uiso 0.39(2) 1 d . . P D 2
H45D H 0.1909 0.5696 0.1102 0.060 Uiso 0.39(2) 1 calc R U P D 2
H45E H 0.1407 0.6133 0.1237 0.060 Uiso 0.39(2) 1 calc R U P D 2
H45F H 0.2094 0.6164 0.1900 0.060 Uiso 0.39(2) 1 calc R U P D 2
O1 O 0.5762(2) 0.29532(18) 0.8246(4) 0.0251(9) Uani 1 1 d . . . . .
O1H O 0.4658(2) 0.33418(17) -0.0144(4) 0.0220(9) Uani 1 1 d . . . . .
O2A O 0.5206(12) 0.3502(4) 0.7265(8) 0.017(3) Uiso 0.54(7) 1 d . . P . .
O2B O 0.5024(13) 0.3466(4) 0.7266(9) 0.015(3) Uiso 0.46(7) 1 d . . P . .
O1W O 0.5214(3) 0.4497(2) 0.7447(5) 0.0443(14) Uani 1 1 d . . . . .
O2H O 0.0557(2) 0.33692(17) 0.6664(4) 0.0249(9) Uani 1 1 d . . . . .
O3 O 0.5246(2) 0.27032(17) 0.1833(4) 0.0224(9) Uani 1 1 d . . . . .
O2WA O 0.4096(6) 0.4267(5) 0.8917(12) 0.050(4) Uiso 0.63(3) 1 d . . P . .
O2WB O 0.3952(9) 0.4073(7) 0.8420(19) 0.048(6) Uiso 0.37(3) 1 d . . P . .
O4 O 0.4850(3) 0.33530(19) 0.2785(5) 0.0325(11) Uani 1 1 d . . . . .
O3WA O 0.0173(6) 0.5503(4) 0.9104(11) 0.057(3) Uiso 0.712(12) 1 d . . P . .
O3WB O -0.0130(16) 0.5421(11) 0.875(3) 0.023(6) Uiso 0.144(6) 1 d . . P . .
O5 O 0.4066(3) 0.42064(17) 0.1447(5) 0.0330(11) Uani 1 1 d . . . . .
O4WA O -0.1029(6) 0.5714(5) 0.7699(13) 0.070(4) Uiso 0.712(12) 1 d . . P . .
O4WB O -0.0698(14) 0.5379(10) 0.786(3) 0.021(6) Uiso 0.144(6) 1 d . . P . .
O6 O 0.3857(4) 0.4117(2) 0.3455(7) 0.059(2) Uani 1 1 d . . . . .
O5W O -0.1127(13) 0.6284(10) 0.897(3) 0.061(7) Uiso 0.288(12) 1 d . . P . .
O7 O 0.4471(3) 0.58274(18) -0.0143(5) 0.0357(12) Uani 1 1 d . . . . .
O8 O 0.4047(2) 0.64770(16) 0.0814(5) 0.0262(10) Uani 1 1 d . . . . .
O9 O 0.3923(2) 0.25045(17) 0.1118(5) 0.0275(10) Uani 1 1 d . . . . .
O10 O 0.3428(2) 0.31789(18) 0.1718(6) 0.0342(12) Uani 1 1 d . . . . .
O11 O 0.1304(2) 0.25040(19) 0.5405(4) 0.0276(10) Uani 1 1 d . . . . .
O12 O 0.1781(3) 0.31799(17) 0.4785(6) 0.0372(13) Uani 1 1 d . . . . .
O13 O -0.0033(2) 0.27253(17) 0.4656(4) 0.0233(9) Uani 1 1 d . . . . .
O14 O 0.0362(3) 0.33961(19) 0.3742(5) 0.0311(10) Uani 1 1 d . . . . .
O15 O -0.0541(3) 0.2972(2) -0.1711(4) 0.0344(12) Uani 1 1 d . . . . .
O16A O 0.0061(4) 0.3519(3) -0.0773(8) 0.0330(18) Uiso 0.712(12) 1 d . . P . .
O16B O -0.0213(9) 0.3666(6) -0.0810(15) 0.024(4) Uiso 0.288(12) 1 d . . P . .
O17 O 0.1134(3) 0.42248(18) 0.5133(6) 0.0378(12) Uani 1 1 d . . . . .
O18A O 0.1670(7) 0.4126(5) 0.3497(14) 0.056(4) Uiso 0.513(12) 1 d . . P . .
O18B O 0.1283(5) 0.4175(4) 0.3008(10) 0.032(2) Uiso 0.513(12) 1 d . . P . .
O19 O 0.0362(3) 0.58024(19) 0.6607(6) 0.0418(14) Uani 1 1 d . . . . .
O20 O 0.0759(2) 0.64803(16) 0.5720(5) 0.0279(10) Uani 1 1 d . . . . .
O100 O 0.2477(5) 0.3995(4) 0.1562(10) 0.087(3) Uani 1 1 d . . . . .
O101 O 0.2782(5) 0.3971(4) 0.4987(11) 0.080 Uiso 0.95(2) 1 d . U . . .
O102 O 0.5024(7) 0.4412(5) 0.4807(14) 0.080 Uiso 0.73(2) 1 d . U . . .
O103 O -0.0053(10) 0.5613(7) 1.174(2) 0.043(5) Uiso 0.306(15) 1 d . . P . .
O104 O -0.1345(8) 0.5063(6) 0.9549(16) 0.080 Uiso 0.589(19) 1 d . U . . .
O105 O -0.0412(11) 0.5396(8) 1.138(2) 0.097(7) Uiso 0.513(12) 1 d . . P . .
O106 O 0.3573(18) 0.4440(14) 0.636(4) 0.080 Uiso 0.243(19) 1 d . U . . .
O107 O 0.3553(10) 0.5098(8) 0.822(2) 0.080 Uiso 0.462(19) 1 d . U . . .
O108 O 0.2710(14) 0.4660(12) -0.009(3) 0.080 Uiso 0.35(2) 1 d . U . . .
O109 O 0.2512(11) 0.4734(9) 0.644(3) 0.080 Uiso 0.39(2) 1 d . U . . .
O110 O 0.3626(15) 0.4879(12) 0.722(3) 0.080 Uiso 0.307(19) 1 d . U . . .
O111 O 0.4620(13) 0.4584(9) 0.525(3) 0.080 Uiso 0.38(2) 1 d . U . . .
O112 O -0.0882(14) 0.5823(10) 1.127(3) 0.034(8) Uiso 0.187(18) 1 d . . P . .
O113 O -0.1172(13) 0.5946(9) 1.076(3) 0.060 Uiso 0.306(15) 1 d . U P . .
O114 O 0.734(2) 0.1014(14) 0.341(4) 0.080 Uiso 0.22(2) 1 d . U . . .
O115 O 0.0731(14) 0.5404(11) 0.992(3) 0.024(6) Uiso 0.144(6) 1 d . . P . .
O116 O 0.2537(15) 0.4947(13) -0.001(3) 0.080 Uiso 0.33(2) 1 d . U . . .
Zn1 Zn 0.55189(3) 0.29388(2) 1.00454(6) 0.01717(13) Uani 1 1 d . . . . .
Zn2 Zn 0.49201(4) 0.39043(3) 0.86661(7) 0.02533(16) Uani 1 1 d . . . . .
Zn3 Zn 0.42485(4) 0.35115(2) 0.14517(7) 0.02311(15) Uani 1 1 d . . . . .
Zn4 Zn 0.09719(4) 0.35249(3) 0.50746(8) 0.02814(17) Uani 1 1 d . . . . .
Zn5 Zn -0.02608(5) 0.60669(3) 0.77999(8) 0.0367(2) Uani 1 1 d . . . . .
Zn6 Zn 0.02982(3) 0.70474(2) 0.64698(6) 0.01851(14) 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 0.0040 0.0020 '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 0.0132 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2282 1.6718 '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
O2A C1 O1 125.3(7) . .
O2A C1 O2B 15.6(6) . .
O1 C1 O2B 125.3(7) . .
O2A C1 C2 116.1(7) . .
O1 C1 C2 118.1(6) . .
O2B C1 C2 115.9(7) . .
C3 C2 C8 119.3(6) . .
C3 C2 C1 120.3(6) . .
C8 C2 C1 120.4(6) . .
C2 C3 C4 119.9(6) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C6 119.7(6) . .
C3 C4 C5 119.5(6) . .
C6 C4 C5 120.8(6) . .
O4 C5 O3 122.9(7) . .
O4 C5 C4 118.3(6) . .
O3 C5 C4 118.8(6) . .
C7 C6 C4 121.3(6) . .
C7 C6 H6 119.4 . .
C4 C6 H6 119.4 . .
C8 C7 C6 117.8(7) . .
C8 C7 C9B 122.9(9) . .
C6 C7 C9B 118.2(9) . .
C8 C7 C9A 121.8(10) . .
C6 C7 C9A 119.4(9) . .
C7 C8 C2 121.9(7) . .
C7 C8 H8 119.0 . .
C2 C8 H8 119.0 . .
C7 C9A H9A1 109.5 . .
C7 C9A H9A2 109.5 . .
H9A1 C9A H9A2 109.5 . .
C7 C9A H9A3 109.5 . .
H9A1 C9A H9A3 109.5 . .
H9A2 C9A H9A3 109.5 . .
C7 C9B H9B1 109.5 . .
C7 C9B H9B2 109.5 . .
H9B1 C9B H9B2 109.5 . .
C7 C9B H9B3 109.5 . .
H9B1 C9B H9B3 109.5 . .
H9B2 C9B H9B3 109.5 . .
O5 C10 O6 124.7(7) . .
O5 C10 C11 116.5(7) . .
O6 C10 C11 118.6(7) . .
C12 C11 C17A 118.1(8) . .
C12 C11 C17B 118.6(8) . .
C12 C11 C10 120.1(6) . .
C17A C11 C10 121.1(8) . .
C17B C11 C10 119.7(8) . .
C11 C12 C13 119.8(6) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C15A C13 C12 121.0(7) . .
C12 C13 C15B 118.4(8) . .
C15A C13 C14 120.0(7) . .
C12 C13 C14 118.7(6) . .
C15B C13 C14 121.4(8) . .
O8 C14 O7 126.0(6) . .
O8 C14 C13 116.9(6) . .
O7 C14 C13 117.1(6) . .
C13 C15A C16A 119.1(11) . .
C13 C15A H15A 120.5 . .
C16A C15A H15A 120.5 . .
C17A C16A C15A 119.2(12) . .
C17A C16A C18A 120.8(13) . .
C15A C16A C18A 119.9(12) . .
C16A C17A C11 121.3(12) . .
C16A C17A H17A 119.4 . .
C11 C17A H17A 119.4 . .
C16A C18A H18A 109.5 . .
C16A C18A H18B 109.5 . .
H18A C18A H18B 109.5 . .
C16A C18A H18C 109.5 . .
H18A C18A H18C 109.5 . .
H18B C18A H18C 109.5 . .
C16B C15B C13 121.5(13) . .
C16B C15B H15B 119.3 . .
C13 C15B H15B 119.3 . .
C15B C16B C17B 119.3(14) . .
C15B C16B C18B 119.0(14) . .
C17B C16B C18B 121.7(13) . .
C16B C17B C11 120.6(12) . .
C16B C17B H17B 119.7 . .
C11 C17B H17B 119.7 . .
C16B C18B H18D 109.5 . .
C16B C18B H18E 109.5 . .
H18D C18B H18E 109.5 . .
C16B C18B H18F 109.5 . .
H18D C18B H18F 109.5 . .
H18E C18B H18F 109.5 . .
O9 C19 O10 122.4(6) . .
O9 C19 C20 121.4(6) . .
O10 C19 C20 116.3(6) . .
C26 C20 C21 118.8(6) . .
C26 C20 C19 121.6(6) . .
C21 C20 C19 119.5(6) . .
C22 C21 C20 120.8(5) . .
C22 C21 H21 119.6 . .
C20 C21 H21 119.6 . .
C21 C22 C24 120.3(6) . .
C21 C22 C23 119.3(6) . .
C24 C22 C23 120.4(6) . .
O11 C23 O12 122.2(6) . .
O11 C23 C22 121.1(6) . .
O12 C23 C22 116.7(6) . .
C22 C24 C25 120.0(6) . .
C22 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C26 C25 C24 118.7(5) . .
C26 C25 C27 121.5(7) . .
C24 C25 C27 119.8(7) . .
C25 C26 C20 121.5(6) . .
C25 C26 H26 119.3 . .
C20 C26 H26 119.3 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O14 C28 O13 125.2(6) . .
O14 C28 C29 117.7(6) . .
O13 C28 C29 117.0(6) . .
C35 C29 C30 118.9(7) . .
C35 C29 C28 120.4(6) . .
C30 C29 C28 120.6(7) . .
C31 C30 C29 120.1(7) . .
C31 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
C30 C31 C33 120.4(7) . .
C30 C31 C32 118.7(7) . .
C33 C31 C32 120.8(7) . .
O15 C32 O16A 125.7(7) . .
O15 C32 O16B 121.3(9) . .
O16A C32 O16B 31.0(7) . .
O15 C32 C31 116.5(7) . .
O16A C32 C31 117.4(7) . .
O16B C32 C31 116.0(9) . .
C31 C33 C34 120.3(7) . .
C31 C33 H33 119.8 . .
C34 C33 H33 119.8 . .
C35 C34 C33 118.8(8) . .
C35 C34 C36B 122.0(9) . .
C33 C34 C36B 118.7(9) . .
C35 C34 C36A 122.2(11) . .
C33 C34 C36A 117.1(12) . .
C34 C35 C29 121.3(7) . .
C34 C35 H35 119.3 . .
C29 C35 H35 119.3 . .
C34 C36A H36A 109.5 . .
C34 C36A H36B 109.5 . .
H36A C36A H36B 109.5 . .
C34 C36A H36C 109.5 . .
H36A C36A H36C 109.5 . .
H36B C36A H36C 109.5 . .
C34 C36B H36D 109.5 . .
C34 C36B H36E 109.5 . .
H36D C36B H36E 109.5 . .
C34 C36B H36F 109.5 . .
H36D C36B H36F 109.5 . .
H36E C36B H36F 109.5 . .
O18A C37 O17 111.8(11) . .
O18A C37 O18B 43.7(8) . .
O17 C37 O18B 124.4(8) . .
O18A C37 C38 125.5(10) . .
O17 C37 C38 115.9(8) . .
O18B C37 C38 116.5(10) . .
C44A C38 C39 120.4(8) . .
C44A C38 C37 119.1(9) . .
C39 C38 C37 119.8(7) . .
C39 C38 C44B 117.2(9) . .
C37 C38 C44B 120.6(10) . .
C38 C39 C40 118.5(7) . .
C38 C39 H39 120.7 . .
C40 C39 H39 120.7 . .
C42B C40 C39 122.4(10) . .
C39 C40 C42A 118.8(7) . .
C42B C40 C41 117.0(10) . .
C39 C40 C41 119.1(6) . .
C42A C40 C41 121.8(7) . .
O20 C41 O19 126.8(6) . .
O20 C41 C40 115.9(6) . .
O19 C41 C40 117.3(6) . .
C43A C42A C40 122.4(10) . .
C43A C42A H42A 118.8 . .
C40 C42A H42A 118.8 . .
C42A C43A C44A 117.0(11) . .
C42A C43A C45A 121.1(12) . .
C44A C43A C45A 121.9(12) . .
C38 C44A C43A 121.1(12) . .
C38 C44A H44A 119.5 . .
C43A C44A H44A 119.5 . .
C43A C45A H45A 109.5 . .
C43A C45A H45B 109.5 . .
H45A C45A H45B 109.5 . .
C43A C45A H45C 109.5 . .
H45A C45A H45C 109.5 . .
H45B C45A H45C 109.5 . .
C43B C42B C40 119.1(16) . .
C43B C42B H42B 120.5 . .
C40 C42B H42B 120.5 . .
C42B C43B C44B 122.6(18) . .
C42B C43B C45B 122.2(17) . .
C44B C43B C45B 115.3(17) . .
C43B C44B C38 118.2(15) . .
C43B C44B H44B 120.9 . .
C38 C44B H44B 120.9 . .
C43B C45B H45D 109.5 . .
C43B C45B H45E 109.5 . .
H45D C45B H45E 109.5 . .
C43B C45B H45F 109.5 . .
H45D C45B H45F 109.5 . .
H45E C45B H45F 109.5 . .
C1 O1 Zn1 135.1(4) . .
Zn3 O1H Zn2 118.4(2) . 1_554
Zn3 O1H Zn1 113.7(2) . 1_554
Zn2 O1H Zn1 103.26(19) 1_554 1_554
C1 O2A Zn2 128.2(7) . .
C1 O2B Zn2 118.1(11) . .
Zn4 O2H Zn5 119.0(2) . 2_565
Zn4 O2H Zn6 113.3(2) . 2_565
Zn5 O2H Zn6 102.4(2) 2_565 2_565
C5 O3 Zn1 123.3(4) . 1_554
C5 O3 Zn6 128.3(4) . 4_544
Zn1 O3 Zn6 103.22(17) 1_554 4_544
O2WB O2WA Zn2 84.1(17) . .
O2WA O2WB Zn2 73.0(16) . .
C5 O4 Zn3 123.1(5) . .
O3WB O3WA O115 152(3) . .
O3WB O3WA Zn5 64(2) . .
O115 O3WA Zn5 143.2(14) . .
O3WA O3WB O4WB 165(4) . .
O3WA O3WB Zn5 96(3) . .
O4WB O3WB Zn5 69.7(16) . .
C10 O5 Zn3 113.5(5) . .
O4WB O4WA Zn5 84.3(16) . .
O4WA O4WB O3WB 119(3) . .
O4WA O4WB Zn5 62.3(14) . .
O3WB O4WB Zn5 67.5(16) . .
C14 O7 Zn2 130.3(4) . 2_664
C14 O8 Zn1 131.2(5) . 2_664
C19 O9 Zn6 138.1(5) . 4_544
C19 O10 Zn3 112.2(4) . .
C23 O11 Zn1 136.8(5) . 3_454
C23 O12 Zn4 114.1(4) . .
C28 O13 Zn6 122.4(4) . 2_565
C28 O13 Zn1 129.8(4) . 3_454
Zn6 O13 Zn1 101.62(17) 2_565 3_454
C28 O14 Zn4 120.7(4) . .
C32 O15 Zn6 136.0(6) . 2_564
O16B O16A C32 82.7(17) . .
O16B O16A Zn5 77.9(16) . 2_564
C32 O16A Zn5 124.2(7) . 2_564
O16A O16B C32 66.3(16) . .
O16A O16B Zn5 81.5(16) . 2_564
C32 O16B Zn5 119.4(11) . 2_564
C37 O17 Zn4 114.1(5) . .
O18B O18A C37 72.7(13) . .
O18A O18B C37 63.5(12) . .
C41 O19 Zn5 128.4(5) . .
C41 O20 Zn6 133.3(5) . .
O103 O105 O112 92(2) . .
O107 O110 O106 154(3) . .
O113 O112 O105 141(4) . .
O1 Zn1 O8 105.8(2) . 2_666
O1 Zn1 O11 89.81(19) . 3
O8 Zn1 O11 92.3(2) 2_666 3
O1 Zn1 O1H 96.15(19) . 1_556
O8 Zn1 O1H 89.91(19) 2_666 1_556
O11 Zn1 O1H 172.80(18) 3 1_556
O1 Zn1 O3 163.20(19) . 1_556
O8 Zn1 O3 89.21(19) 2_666 1_556
O11 Zn1 O3 81.86(19) 3 1_556
O1H Zn1 O3 91.35(18) 1_556 1_556
O1 Zn1 O13 87.76(18) . 3
O8 Zn1 O13 166.48(18) 2_666 3
O11 Zn1 O13 87.5(2) 3 3
O1H Zn1 O13 88.72(18) 1_556 3
O3 Zn1 O13 77.38(16) 1_556 3
O2B Zn2 O7 132.6(8) . 2_666
O2B Zn2 O2A 11.4(4) . .
O7 Zn2 O2A 121.8(7) 2_666 .
O2B Zn2 O2WA 120.6(8) . .
O7 Zn2 O2WA 106.0(5) 2_666 .
O2A Zn2 O2WA 130.0(7) . .
O2B Zn2 O2WB 98.4(10) . .
O7 Zn2 O2WB 128.7(7) 2_666 .
O2A Zn2 O2WB 108.6(9) . .
O2WA Zn2 O2WB 22.9(5) . .
O2B Zn2 O1H 92.9(5) . 1_556
O7 Zn2 O1H 92.4(2) 2_666 1_556
O2A Zn2 O1H 97.9(4) . 1_556
O2WA Zn2 O1H 93.7(4) . 1_556
O2WB Zn2 O1H 89.6(5) . 1_556
O2B Zn2 O1W 87.8(5) . .
O7 Zn2 O1W 86.3(2) 2_666 .
O2A Zn2 O1W 82.6(4) . .
O2WA Zn2 O1W 87.0(4) . .
O2WB Zn2 O1W 91.4(5) . .
O1H Zn2 O1W 178.7(2) 1_556 .
O5 Zn3 O10 106.9(2) . .
O5 Zn3 O4 110.2(2) . .
O10 Zn3 O4 110.0(2) . .
O5 Zn3 O1H 108.2(2) . .
O10 Zn3 O1H 113.1(2) . .
O4 Zn3 O1H 108.5(2) . .
O14 Zn4 O12 110.5(2) . .
O14 Zn4 O17 108.3(3) . .
O12 Zn4 O17 109.6(2) . .
O14 Zn4 O2H 108.8(2) . .
O12 Zn4 O2H 114.2(2) . .
O17 Zn4 O2H 105.1(2) . .
O4WA Zn5 O16B 132.3(7) . 2_566
O4WA Zn5 O16A 121.8(5) . 2_566
O16B Zn5 O16A 20.6(5) 2_566 2_566
O4WA Zn5 O19 109.2(5) . .
O16B Zn5 O19 108.5(6) 2_566 .
O16A Zn5 O19 126.4(3) 2_566 .
O4WA Zn5 O3WB 72.2(10) . .
O16B Zn5 O3WB 82.8(11) 2_566 .
O16A Zn5 O3WB 94.6(10) 2_566 .
O19 Zn5 O3WB 85.5(9) . .
O4WA Zn5 O2H 95.8(4) . 2_565
O16B Zn5 O2H 109.0(5) 2_566 2_565
O16A Zn5 O2H 95.5(3) 2_566 2_565
O19 Zn5 O2H 94.7(2) . 2_565
O3WB Zn5 O2H 167.3(10) . 2_565
O4WA Zn5 O4WB 33.5(9) . .
O16B Zn5 O4WB 122.3(10) 2_566 .
O16A Zn5 O4WB 126.0(9) 2_566 .
O19 Zn5 O4WB 88.3(8) . .
O3WB Zn5 O4WB 42.8(12) . .
O2H Zn5 O4WB 124.5(8) 2_565 .
O4WA Zn5 O5W 59.7(8) . .
O16B Zn5 O5W 82.5(9) 2_566 .
O16A Zn5 O5W 65.0(7) 2_566 .
O19 Zn5 O5W 168.6(7) . .
O3WB Zn5 O5W 93.0(11) . .
O2H Zn5 O5W 84.2(7) 2_565 .
O4WB Zn5 O5W 83.0(11) . .
O4WA Zn5 O3WA 91.1(5) . .
O16B Zn5 O3WA 65.1(6) 2_566 .
O16A Zn5 O3WA 79.9(4) 2_566 .
O19 Zn5 O3WA 84.0(3) . .
O3WB Zn5 O3WA 19.7(9) . .
O2H Zn5 O3WA 173.0(3) 2_565 .
O4WB Zn5 O3WA 62.4(9) . .
O5W Zn5 O3WA 98.4(8) . .
O20 Zn6 O15 104.7(2) . 2_566
O20 Zn6 O9 91.5(2) . 4
O15 Zn6 O9 90.1(2) 2_566 4
O20 Zn6 O2H 91.04(19) . 2_565
O15 Zn6 O2H 95.5(2) 2_566 2_565
O9 Zn6 O2H 173.06(18) 4 2_565
O20 Zn6 O13 88.7(2) . 2_565
O15 Zn6 O13 164.4(2) 2_566 2_565
O9 Zn6 O13 81.64(19) 4 2_565
O2H Zn6 O13 91.96(19) 2_565 2_565
O20 Zn6 O3 166.53(19) . 4
O15 Zn6 O3 88.56(18) 2_566 4
O9 Zn6 O3 86.21(19) 4 4
O2H Zn6 O3 89.82(18) 2_565 4
O13 Zn6 O3 77.79(16) 2_565 4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2A 1.194(14) .
C1 O1 1.260(7) .
C1 O2B 1.374(19) .
C1 C2 1.485(8) .
C2 C3 1.385(9) .
C2 C8 1.402(11) .
C3 C4 1.394(9) .
C3 H3 0.9500 .
C4 C6 1.402(10) .
C4 C5 1.477(10) .
C5 O4 1.245(9) .
C5 O3 1.288(7) .
C6 C7 1.392(10) .
C6 H6 0.9500 .
C7 C8 1.389(10) .
C7 C9B 1.49(2) .
C7 C9A 1.56(2) .
C8 H8 0.9500 .
C9A H9A1 0.9800 .
C9A H9A2 0.9800 .
C9A H9A3 0.9800 .
C9B H9B1 0.9800 .
C9B H9B2 0.9800 .
C9B H9B3 0.9800 .
C10 O5 1.257(10) .
C10 O6 1.266(10) .
C10 C11 1.510(10) .
C11 C12 1.385(9) .
C11 C17A 1.422(15) .
C11 C17B 1.438(17) .
C12 C13 1.403(9) .
C12 H12 0.9500 .
C13 C15A 1.402(15) .
C13 C15B 1.434(18) .
C13 C14 1.489(9) .
C14 O8 1.255(8) .
C14 O7 1.269(8) .
C15A C16A 1.404(19) .
C15A H15A 0.9500 .
C16A C17A 1.381(18) .
C16A C18A 1.51(2) .
C17A H17A 0.9500 .
C18A H18A 0.9800 .
C18A H18B 0.9800 .
C18A H18C 0.9800 .
C15B C16B 1.35(2) .
C15B H15B 0.9500 .
C16B C17B 1.392(19) .
C16B C18B 1.52(2) .
C17B H17B 0.9500 .
C18B H18D 0.9800 .
C18B H18E 0.9800 .
C18B H18F 0.9800 .
C19 O9 1.248(8) .
C19 O10 1.288(8) .
C19 C20 1.484(9) .
C20 C26 1.398(9) .
C20 C21 1.402(9) .
C21 C22 1.369(9) .
C21 H21 0.9500 .
C22 C24 1.403(9) .
C22 C23 1.487(9) .
C23 O11 1.248(8) .
C23 O12 1.282(8) .
C24 C25 1.407(10) .
C24 H24 0.9500 .
C25 C26 1.388(10) .
C25 C27 1.506(8) .
C26 H26 0.9500 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 O14 1.265(9) .
C28 O13 1.272(7) .
C28 C29 1.490(9) .
C29 C35 1.393(12) .
C29 C30 1.406(10) .
C30 C31 1.379(11) .
C30 H30 0.9500 .
C31 C33 1.382(13) .
C31 C32 1.514(10) .
C32 O15 1.238(9) .
C32 O16A 1.243(12) .
C32 O16B 1.346(19) .
C33 C34 1.408(11) .
C33 H33 0.9500 .
C34 C35 1.381(11) .
C34 C36B 1.516(17) .
C34 C36A 1.60(2) .
C35 H35 0.9500 .
C36A H36A 0.9800 .
C36A H36B 0.9800 .
C36A H36C 0.9800 .
C36B H36D 0.9800 .
C36B H36E 0.9800 .
C36B H36F 0.9800 .
C37 O18A 1.259(17) .
C37 O17 1.290(11) .
C37 O18B 1.343(15) .
C37 C38 1.486(11) .
C38 C44A 1.378(15) .
C38 C39 1.397(10) .
C38 C44B 1.52(2) .
C39 C40 1.405(9) .
C39 H39 0.9500 .
C40 C42B 1.40(2) .
C40 C42A 1.410(14) .
C40 C41 1.506(9) .
C41 O20 1.260(8) .
C41 O19 1.266(9) .
C42A C43A 1.378(17) .
C42A H42A 0.9500 .
C43A C44A 1.409(17) .
C43A C45A 1.49(2) .
C44A H44A 0.9500 .
C45A H45A 0.9800 .
C45A H45B 0.9800 .
C45A H45C 0.9800 .
C42B C43B 1.35(3) .
C42B H42B 0.9500 .
C43B C44B 1.38(2) .
C43B C45B 1.54(3) .
C44B H44B 0.9500 .
C45B H45D 0.9800 .
C45B H45E 0.9800 .
C45B H45F 0.9800 .
O1 Zn1 2.016(4) .
O1H Zn3 1.985(4) .
O1H Zn2 2.089(5) 1_554
O1H Zn1 2.115(5) 1_554
O2A Zn2 1.973(10) .
O2B Zn2 1.952(10) .
O1W Zn2 2.189(6) .
O2H Zn4 1.974(5) .
O2H Zn5 2.077(5) 2_565
O2H Zn6 2.126(5) 2_565
O3 Zn1 2.122(4) 1_554
O3 Zn6 2.168(4) 4_544
O2WA O2WB 0.82(2) .
O2WA Zn2 2.002(11) .
O2WB Zn2 2.082(19) .
O4 Zn3 1.960(6) .
O3WA O3WB 0.77(3) .
O3WA O115 1.48(3) .
O3WA Zn5 2.286(11) .
O3WB O4WB 1.52(4) .
O3WB Zn5 2.07(3) .
O5 Zn3 1.953(5) .
O4WA O4WB 1.17(3) .
O4WA Zn5 1.871(13) .
O4WB Zn5 2.10(3) .
O5W Zn5 2.28(3) .
O7 Zn2 1.953(5) 2_664
O8 Zn1 2.025(5) 2_664
O9 Zn6 2.086(5) 4_544
O10 Zn3 1.957(5) .
O11 Zn1 2.074(5) 3_454
O12 Zn4 1.956(5) .
O13 Zn6 2.137(4) 2_565
O13 Zn1 2.201(4) 3_454
O14 Zn4 1.954(6) .
O15 Zn6 2.037(5) 2_564
O16A O16B 0.699(16) .
O16A Zn5 1.968(8) 2_564
O16B Zn5 1.945(16) 2_564
O17 Zn4 1.960(5) .
O18A O18B 0.972(17) .
O19 Zn5 1.969(6) .
O20 Zn6 2.006(5) .
O102 O111 1.08(3) .
O103 O105 1.03(3) .
O105 O112 1.53(4) .
O106 O110 1.53(5) .
O107 O110 1.25(4) .
O108 O116 0.87(3) .
O112 O113 0.89(3) .
Zn1 O8 2.025(5) 2_666
Zn1 O11 2.074(5) 3
Zn1 O1H 2.115(5) 1_556
Zn1 O3 2.122(4) 1_556
Zn1 O13 2.201(4) 3
Zn2 O7 1.953(5) 2_666
Zn2 O1H 2.089(5) 1_556
Zn5 O16B 1.945(16) 2_566
Zn5 O16A 1.968(8) 2_566
Zn5 O2H 2.077(5) 2_565
Zn6 O15 2.037(5) 2_566
Zn6 O9 2.086(5) 4
Zn6 O2H 2.126(5) 2_565
Zn6 O13 2.137(4) 2_565
Zn6 O3 2.168(4) 4
