#------------------------------------------------------------------------------
#$Date: 2023-05-15 13:49:43 +0300 (Mon, 15 May 2023) $
#$Revision: 283778 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/04/1560496.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_1560496
loop_
_publ_author_name
'Petrus, Rafał'
'Utko, Józef'
'Gniłka, Radosław'
'Fleszar, Mariusz G.'
'Lis, Tadeusz'
'Sobota, Piotr'
_publ_section_title
;
 Solvothermal Alcoholysis Method for Recycling High-Consistency Silicone
 Rubber Waste
;
_journal_issue                   5
_journal_name_full               Macromolecules
_journal_page_first              2449
_journal_page_last               2465
_journal_paper_doi               10.1021/acs.macromol.0c02773
_journal_volume                  54
_journal_year                    2021
_chemical_formula_moiety         'C32 H28 Na2 O12 Zn, 2(C H2 Cl2)'
_chemical_formula_sum            'C34 H32 Cl4 Na2 O12 Zn'
_chemical_formula_weight         885.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.30(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.603(2)
_cell_length_b                   17.941(3)
_cell_length_c                   25.607(5)
_cell_measurement_reflns_used    14452
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.66
_cell_measurement_theta_min      1.58
_cell_volume                     7628(2)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       ω
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38849
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.590
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       plates
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.590
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     963
_refine_ls_number_reflns         16639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0373P)²+7.2737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13106
_reflns_number_total             16639
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ma0c02773_si_002.cif
_cod_data_source_block           13
_cod_depositor_comments
;

2023-05-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C68 H64 Cl8 Na4 O24 Zn2'
_cod_original_formula_weight         1771.49
_cod_original_formula_moiety         'C64 H56 Na4 O24 Zn2, 4(C H2 Cl2)'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1560496
_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.
;
_shelx_estimated_absorpt_t_min   0.588
_shelx_estimated_absorpt_t_max   0.794
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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
Zn1 Zn 0.16190(2) 0.76282(2) 0.23925(2) 0.01302(6) Uani 1 1 d . . . . .
Na1 Na 0.33478(5) 0.72754(5) 0.28824(3) 0.01655(19) Uani 1 1 d . . . . .
Na2 Na -0.01749(5) 0.76054(5) 0.19876(3) 0.01702(19) Uani 1 1 d . . . . .
Zn2 Zn 0.66070(2) 0.66351(2) 0.24479(2) 0.01196(6) Uani 1 1 d . . . . .
Na3 Na 0.48123(5) 0.66328(5) 0.20380(3) 0.01541(19) Uani 1 1 d . . . . .
Na4 Na 0.83529(5) 0.70584(5) 0.28601(3) 0.01674(19) Uani 1 1 d . . . . .
O1 O 0.19797(9) 0.71334(9) 0.30338(6) 0.0155(3) Uani 1 1 d . . . . .
C1 C 0.15415(13) 0.69331(13) 0.34419(9) 0.0144(4) Uani 1 1 d . . . . .
C2 C 0.06971(13) 0.70318(13) 0.34407(9) 0.0166(5) Uani 1 1 d . . . . .
H2 H 0.0449 0.7270 0.3150 0.020 Uiso 1 1 calc R U . . .
C3 C 0.02212(13) 0.67938(14) 0.38467(9) 0.0190(5) Uani 1 1 d . . . . .
H3 H -0.0345 0.6868 0.3831 0.023 Uiso 1 1 calc R U . . .
C4 C 0.05619(14) 0.64445(14) 0.42818(9) 0.0201(5) Uani 1 1 d . . . . .
H4 H 0.0233 0.6273 0.4560 0.024 Uiso 1 1 calc R U . . .
C5 C 0.13838(14) 0.63531(14) 0.42996(9) 0.0182(5) Uani 1 1 d . . . . .
H5 H 0.1619 0.6115 0.4595 0.022 Uiso 1 1 calc R U . . .
C6 C 0.18897(13) 0.66004(13) 0.38946(9) 0.0146(4) Uani 1 1 d . . . . .
C7 C 0.27692(14) 0.65237(13) 0.39646(9) 0.0169(5) Uani 1 1 d . . . . .
O2 O 0.32939(9) 0.67901(10) 0.36913(6) 0.0216(4) Uani 1 1 d . . . . .
O3 O 0.29602(10) 0.61214(10) 0.43901(7) 0.0248(4) Uani 1 1 d . . . . .
C8 C 0.38096(15) 0.60553(18) 0.45073(11) 0.0343(7) Uani 1 1 d . . . . .
H8A H 0.4083 0.5814 0.4214 0.051 Uiso 1 1 calc R U . . .
H8B H 0.3883 0.5755 0.4824 0.051 Uiso 1 1 calc R U . . .
H8C H 0.4039 0.6552 0.4564 0.051 Uiso 1 1 calc R U . . .
O4 O 0.27108(9) 0.79458(9) 0.22370(6) 0.0146(3) Uani 1 1 d . . . . .
C9 C 0.29231(13) 0.83711(12) 0.18388(8) 0.0131(4) Uani 1 1 d . . . . .
C10 C 0.23522(13) 0.86071(13) 0.14631(9) 0.0163(5) Uani 1 1 d . . . . .
H10 H 0.1815 0.8427 0.1484 0.020 Uiso 1 1 calc R U . . .
C11 C 0.25543(14) 0.90925(13) 0.10662(9) 0.0194(5) Uani 1 1 d . . . . .
H11 H 0.2155 0.9242 0.0821 0.023 Uiso 1 1 calc R U . . .
C12 C 0.33368(14) 0.93650(14) 0.10216(9) 0.0206(5) Uani 1 1 d . . . . .
H12 H 0.3472 0.9701 0.0749 0.025 Uiso 1 1 calc R U . . .
C13 C 0.39105(14) 0.91408(13) 0.13780(9) 0.0183(5) Uani 1 1 d . . . . .
H13 H 0.4443 0.9331 0.1352 0.022 Uiso 1 1 calc R U . . .
C14 C 0.37246(13) 0.86365(13) 0.17798(8) 0.0139(4) Uani 1 1 d . . . . .
C15 C 0.43710(12) 0.83861(13) 0.21407(9) 0.0139(4) Uani 1 1 d . . . . .
O5 O 0.43735(9) 0.78084(9) 0.23947(6) 0.0148(3) Uani 1 1 d . . . . .
O6 O 0.49828(9) 0.88708(9) 0.21606(6) 0.0181(3) Uani 1 1 d . . . . .
C16 C 0.56221(14) 0.86991(14) 0.25285(10) 0.0211(5) Uani 1 1 d . . . . .
H16A H 0.5395 0.8642 0.2879 0.032 Uiso 1 1 calc R U . . .
H16B H 0.6017 0.9105 0.2530 0.032 Uiso 1 1 calc R U . . .
H16C H 0.5886 0.8234 0.2425 0.032 Uiso 1 1 calc R U . . .
O7 O 0.06758(9) 0.82623(9) 0.24896(6) 0.0150(3) Uani 1 1 d . . . . .
C17 C 0.06070(13) 0.88034(12) 0.28333(9) 0.0134(4) Uani 1 1 d . . . . .
C18 C 0.13034(13) 0.91256(13) 0.30586(9) 0.0185(5) Uani 1 1 d . . . . .
H18 H 0.1817 0.8931 0.2970 0.022 Uiso 1 1 calc R U . . .
C19 C 0.12610(14) 0.97129(14) 0.34029(10) 0.0210(5) Uani 1 1 d . . . . .
H19 H 0.1742 0.9915 0.3547 0.025 Uiso 1 1 calc R U . . .
C20 C 0.05162(14) 1.00147(13) 0.35432(9) 0.0192(5) Uani 1 1 d . . . . .
H20 H 0.0487 1.0423 0.3778 0.023 Uiso 1 1 calc R U . . .
C21 C -0.01744(13) 0.97077(13) 0.33335(9) 0.0167(5) Uani 1 1 d . . . . .
H21 H -0.0682 0.9912 0.3426 0.020 Uiso 1 1 calc R U . . .
C22 C -0.01499(13) 0.91001(12) 0.29861(9) 0.0137(4) Uani 1 1 d . . . . .
C23 C -0.09230(13) 0.87838(13) 0.27935(9) 0.0148(5) Uani 1 1 d . . . . .
O8 O -0.10133(9) 0.82022(9) 0.25509(6) 0.0161(3) Uani 1 1 d . . . . .
O9 O -0.15463(9) 0.92110(9) 0.29248(7) 0.0190(4) Uani 1 1 d . . . . .
C24 C -0.23327(13) 0.89773(14) 0.27391(10) 0.0210(5) Uani 1 1 d . . . . .
H24A H -0.2328 0.8943 0.2357 0.031 Uiso 1 1 calc R U . . .
H24B H -0.2738 0.9342 0.2847 0.031 Uiso 1 1 calc R U . . .
H24C H -0.2464 0.8489 0.2888 0.031 Uiso 1 1 calc R U . . .
O10 O 0.10719(9) 0.70947(9) 0.18217(6) 0.0158(3) Uani 1 1 d . . . . .
C25 C 0.13921(13) 0.67554(13) 0.14154(9) 0.0151(5) Uani 1 1 d . . . . .
C26 C 0.22227(13) 0.65724(13) 0.14114(9) 0.0179(5) Uani 1 1 d . . . . .
H26 H 0.2546 0.6695 0.1706 0.021 Uiso 1 1 calc R U . . .
C27 C 0.25753(14) 0.62196(13) 0.09900(9) 0.0198(5) Uani 1 1 d . . . . .
H27 H 0.3138 0.6122 0.0995 0.024 Uiso 1 1 calc R U . . .
C28 C 0.21167(14) 0.60056(14) 0.05597(9) 0.0215(5) Uani 1 1 d . . . . .
H28 H 0.2359 0.5754 0.0274 0.026 Uiso 1 1 calc R U . . .
C29 C 0.13021(14) 0.61653(14) 0.05545(9) 0.0191(5) Uani 1 1 d . . . . .
H29 H 0.0985 0.6012 0.0264 0.023 Uiso 1 1 calc R U . . .
C30 C 0.09309(13) 0.65476(13) 0.09674(9) 0.0155(5) Uani 1 1 d . . . . .
C31 C 0.00681(13) 0.67557(13) 0.09117(9) 0.0170(5) Uani 1 1 d . . . . .
O11 O -0.02904(10) 0.72194(10) 0.11679(6) 0.0227(4) Uani 1 1 d . . . . .
O12 O -0.02997(10) 0.63809(10) 0.05276(6) 0.0235(4) Uani 1 1 d . . . . .
C32 C -0.11402(14) 0.65719(17) 0.04425(10) 0.0288(6) Uani 1 1 d . . . . .
H32A H -0.1427 0.6556 0.0776 0.043 Uiso 1 1 calc R U . . .
H32B H -0.1384 0.6214 0.0199 0.043 Uiso 1 1 calc R U . . .
H32C H -0.1177 0.7075 0.0295 0.043 Uiso 1 1 calc R U . . .
O13 O 0.56654(9) 0.60212(9) 0.25826(6) 0.0150(3) Uani 1 1 d . . . . .
C33 C 0.55962(13) 0.54954(12) 0.29370(8) 0.0131(4) Uani 1 1 d . . . . .
C34 C 0.62922(13) 0.51663(13) 0.31594(9) 0.0181(5) Uani 1 1 d . . . . .
H34 H 0.6807 0.5352 0.3066 0.022 Uiso 1 1 calc R U . . .
C35 C 0.62424(14) 0.45835(14) 0.35088(10) 0.0208(5) Uani 1 1 d . . . . .
H35 H 0.6722 0.4369 0.3647 0.025 Uiso 1 1 calc R U . . .
C36 C 0.54929(14) 0.43041(14) 0.36621(9) 0.0208(5) Uani 1 1 d . . . . .
H36 H 0.5459 0.3902 0.3902 0.025 Uiso 1 1 calc R U . . .
C37 C 0.48024(13) 0.46240(13) 0.34575(9) 0.0179(5) Uani 1 1 d . . . . .
H37 H 0.4292 0.4436 0.3560 0.022 Uiso 1 1 calc R U . . .
C38 C 0.48339(13) 0.52198(12) 0.31024(9) 0.0140(4) Uani 1 1 d . . . . .
C39 C 0.40678(13) 0.55335(13) 0.28994(8) 0.0138(4) Uani 1 1 d . . . . .
O14 O 0.39873(9) 0.61052(9) 0.26429(6) 0.0165(3) Uani 1 1 d . . . . .
O15 O 0.34375(9) 0.51156(9) 0.30317(7) 0.0189(4) Uani 1 1 d . . . . .
C40 C 0.26603(13) 0.53372(14) 0.28265(10) 0.0197(5) Uani 1 1 d . . . . .
H40A H 0.2521 0.5832 0.2961 0.029 Uiso 1 1 calc R U . . .
H40B H 0.2251 0.4976 0.2936 0.029 Uiso 1 1 calc R U . . .
H40C H 0.2682 0.5353 0.2444 0.029 Uiso 1 1 calc R U . . .
O16 O 0.60523(9) 0.71364(9) 0.18704(6) 0.0156(3) Uani 1 1 d . . . . .
C41 C 0.63926(13) 0.74402(12) 0.14567(9) 0.0143(4) Uani 1 1 d . . . . .
C42 C 0.72199(13) 0.76397(13) 0.14683(9) 0.0170(5) Uani 1 1 d . . . . .
H42 H 0.7518 0.7574 0.1783 0.020 Uiso 1 1 calc R U . . .
C43 C 0.76031(14) 0.79270(13) 0.10354(9) 0.0198(5) Uani 1 1 d . . . . .
H43 H 0.8162 0.8037 0.1052 0.024 Uiso 1 1 calc R U . . .
C44 C 0.71774(15) 0.80575(14) 0.05741(10) 0.0224(5) Uani 1 1 d . . . . .
H44 H 0.7442 0.8250 0.0275 0.027 Uiso 1 1 calc R U . . .
C45 C 0.63667(14) 0.79021(14) 0.05598(9) 0.0207(5) Uani 1 1 d . . . . .
H45 H 0.6071 0.8008 0.0250 0.025 Uiso 1 1 calc R U . . .
C46 C 0.59609(13) 0.75910(13) 0.09892(9) 0.0153(5) Uani 1 1 d . . . . .
C47 C 0.50923(14) 0.74189(13) 0.09337(9) 0.0167(5) Uani 1 1 d . . . . .
O17 O 0.46984(9) 0.69984(10) 0.12062(6) 0.0205(4) Uani 1 1 d . . . . .
O18 O 0.47516(10) 0.77807(10) 0.05305(6) 0.0223(4) Uani 1 1 d . . . . .
C48 C 0.38958(14) 0.76513(15) 0.04575(10) 0.0244(5) Uani 1 1 d . . . . .
H48A H 0.3803 0.7123 0.0379 0.037 Uiso 1 1 calc R U . . .
H48B H 0.3697 0.7957 0.0167 0.037 Uiso 1 1 calc R U . . .
H48C H 0.3609 0.7786 0.0777 0.037 Uiso 1 1 calc R U . . .
O19 O 0.70019(9) 0.72070(9) 0.30478(6) 0.0149(3) Uani 1 1 d . . . . .
C49 C 0.65954(13) 0.73878(13) 0.34719(9) 0.0141(4) Uani 1 1 d . . . . .
C50 C 0.57485(13) 0.72920(13) 0.34938(9) 0.0167(5) Uani 1 1 d . . . . .
H50 H 0.5477 0.7087 0.3200 0.020 Uiso 1 1 calc R U . . .
C51 C 0.53066(14) 0.74860(14) 0.39261(10) 0.0211(5) Uani 1 1 d . . . . .
H51 H 0.4739 0.7421 0.3924 0.025 Uiso 1 1 calc R U . . .
C52 C 0.56875(14) 0.77779(15) 0.43677(10) 0.0232(5) Uani 1 1 d . . . . .
H52 H 0.5384 0.7902 0.4669 0.028 Uiso 1 1 calc R U . . .
C53 C 0.65094(14) 0.78836(14) 0.43611(9) 0.0199(5) Uani 1 1 d . . . . .
H53 H 0.6769 0.8084 0.4661 0.024 Uiso 1 1 calc R U . . .
C54 C 0.69749(13) 0.77023(13) 0.39213(9) 0.0151(5) Uani 1 1 d . . . . .
C55 C 0.78495(14) 0.78584(13) 0.39377(9) 0.0170(5) Uani 1 1 d . . . . .
O20 O 0.83578(9) 0.76205(10) 0.36419(6) 0.0216(4) Uani 1 1 d . . . . .
O21 O 0.80487(10) 0.83228(10) 0.43296(6) 0.0216(4) Uani 1 1 d . . . . .
C56 C 0.88882(15) 0.85308(16) 0.43557(10) 0.0268(6) Uani 1 1 d . . . . .
H56A H 0.9218 0.8083 0.4404 0.040 Uiso 1 1 calc R U . . .
H56B H 0.8974 0.8870 0.4651 0.040 Uiso 1 1 calc R U . . .
H56C H 0.9041 0.8780 0.4031 0.040 Uiso 1 1 calc R U . . .
O22 O 0.76885(9) 0.62983(9) 0.22809(6) 0.0139(3) Uani 1 1 d . . . . .
C57 C 0.78935(13) 0.58861(12) 0.18772(8) 0.0133(4) Uani 1 1 d . . . . .
C58 C 0.73182(13) 0.56633(13) 0.14989(9) 0.0172(5) Uani 1 1 d . . . . .
H58 H 0.6784 0.5849 0.1522 0.021 Uiso 1 1 calc R U . . .
C59 C 0.75136(14) 0.51832(14) 0.10973(9) 0.0210(5) Uani 1 1 d . . . . .
H59 H 0.7113 0.5046 0.0849 0.025 Uiso 1 1 calc R U . . .
C60 C 0.82915(15) 0.48966(15) 0.10521(10) 0.0250(6) Uani 1 1 d . . . . .
H60 H 0.8419 0.4555 0.0781 0.030 Uiso 1 1 calc R U . . .
C61 C 0.88721(14) 0.51177(14) 0.14068(9) 0.0202(5) Uani 1 1 d . . . . .
H61 H 0.9404 0.4927 0.1377 0.024 Uiso 1 1 calc R U . . .
C62 C 0.86923(13) 0.56212(13) 0.18124(9) 0.0147(5) Uani 1 1 d . . . . .
C63 C 0.93468(13) 0.58719(13) 0.21656(9) 0.0143(4) Uani 1 1 d . . . . .
O23 O 0.93614(9) 0.64615(9) 0.24069(6) 0.0160(3) Uani 1 1 d . . . . .
O24 O 0.99497(9) 0.53831(9) 0.21957(6) 0.0181(3) Uani 1 1 d . . . . .
C64 C 1.05983(13) 0.55696(14) 0.25538(10) 0.0210(5) Uani 1 1 d . . . . .
H64A H 1.0874 0.6019 0.2431 0.032 Uiso 1 1 calc R U . . .
H64B H 1.0982 0.5155 0.2570 0.032 Uiso 1 1 calc R U . . .
H64C H 1.0377 0.5660 0.2902 0.032 Uiso 1 1 calc R U . . .
C65 C 0.36868(16) 0.96143(15) 0.37183(10) 0.0280(6) Uani 1 1 d . . . . .
H65A H 0.3932 1.0080 0.3586 0.034 Uiso 1 1 calc R U . . .
H65B H 0.3169 0.9745 0.3885 0.034 Uiso 1 1 calc R U . . .
Cl1 Cl 0.35016(4) 0.90048(4) 0.31875(3) 0.03052(15) Uani 1 1 d . . . . .
Cl2 Cl 0.43280(4) 0.92170(5) 0.41861(3) 0.03843(18) Uani 1 1 d . . . . .
C66 C 0.63105(17) 0.95821(16) 0.11575(12) 0.0338(7) Uani 1 1 d . . . . .
H66A H 0.6861 0.9425 0.1060 0.041 Uiso 1 1 calc R U . . .
H66B H 0.6029 0.9142 0.1302 0.041 Uiso 1 1 calc R U . . .
Cl3 Cl 0.63779(5) 1.02726(4) 0.16454(3) 0.04270(19) Uani 1 1 d . . . . .
Cl4 Cl 0.57990(5) 0.98802(5) 0.05943(3) 0.04343(19) Uani 1 1 d . . . . .
C67 C 0.62088(17) 0.58842(18) 0.45383(11) 0.0350(7) Uani 1 1 d . . . . .
H67A H 0.5910 0.5534 0.4310 0.042 Uiso 1 1 calc R U . . .
H67B H 0.6228 0.6373 0.4360 0.042 Uiso 1 1 calc R U . . .
Cl5 Cl 0.56913(4) 0.59820(6) 0.51317(3) 0.0519(2) Uani 1 1 d . . . . .
Cl6 Cl 0.71957(5) 0.55534(6) 0.46293(3) 0.0553(3) Uani 1 1 d . . . . .
C68 C 0.11888(18) 0.84775(18) 0.44825(13) 0.0404(8) Uani 1 1 d . . . . .
H68A H 0.1032 0.7957 0.4561 0.049 Uiso 1 1 calc R U . . .
H68B H 0.0961 0.8609 0.4136 0.049 Uiso 1 1 calc R U . . .
Cl7 Cl 0.22461(5) 0.85392(6) 0.44583(4) 0.0588(3) Uani 1 1 d . . . . .
Cl8 Cl 0.07805(6) 0.90762(6) 0.49603(4) 0.0658(3) 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'
Na Na 0.0362 0.0249 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O7 127.22(7) . . ?
O4 Zn1 O1 91.33(6) . . ?
O7 Zn1 O1 113.54(7) . . ?
O4 Zn1 O10 114.73(7) . . ?
O7 Zn1 O10 90.60(6) . . ?
O1 Zn1 O10 122.75(7) . . ?
O2 Na1 O4 147.65(7) . . ?
O2 Na1 O1 76.11(6) . . ?
O4 Na1 O1 74.35(6) . . ?
O2 Na1 O5 133.42(7) . . ?
O4 Na1 O5 74.56(6) . . ?
O1 Na1 O5 148.87(7) . . ?
O2 Na1 O14 85.28(7) . . ?
O4 Na1 O14 118.05(7) . . ?
O1 Na1 O14 112.11(7) . . ?
O5 Na1 O14 84.12(6) . . ?
O2 Na1 Cl1 98.83(6) . . ?
O4 Na1 Cl1 72.82(5) . . ?
O1 Na1 Cl1 98.17(5) . . ?
O5 Na1 Cl1 71.05(5) . . ?
O14 Na1 Cl1 149.47(5) . . ?
Zn1 Na1 Cl1 88.52(3) . . ?
O11 Na2 O7 139.34(7) . . ?
O11 Na2 O8 134.12(7) . . ?
O7 Na2 O8 76.99(6) . . ?
O11 Na2 O10 76.98(6) . . ?
O7 Na2 O10 75.57(6) . . ?
O8 Na2 O10 148.88(7) . . ?
O11 Na2 O23 97.34(7) . 1_455 ?
O7 Na2 O23 112.90(7) . 1_455 ?
O8 Na2 O23 85.50(6) . 1_455 ?
O10 Na2 O23 91.86(6) . 1_455 ?
O22 Zn2 O13 127.39(7) . . ?
O22 Zn2 O16 114.09(6) . . ?
O13 Zn2 O16 91.07(6) . . ?
O22 Zn2 O19 91.70(6) . . ?
O13 Zn2 O19 115.08(7) . . ?
O16 Zn2 O19 120.44(7) . . ?
O17 Na3 O13 141.06(7) . . ?
O17 Na3 O14 136.15(7) . . ?
O13 Na3 O14 75.92(6) . . ?
O17 Na3 O16 77.14(6) . . ?
O13 Na3 O16 75.33(6) . . ?
O14 Na3 O16 146.63(7) . . ?
O17 Na3 O5 94.59(7) . . ?
O13 Na3 O5 112.30(7) . . ?
O14 Na3 O5 85.53(6) . . ?
O16 Na3 O5 89.98(6) . . ?
O20 Na4 O22 147.63(7) . . ?
O20 Na4 O23 131.24(7) . . ?
O22 Na4 O23 75.31(6) . . ?
O20 Na4 O19 76.19(6) . . ?
O22 Na4 O19 74.88(6) . . ?
O23 Na4 O19 150.00(7) . . ?
O20 Na4 O8 84.94(7) . 1_655 ?
O22 Na4 O8 119.81(7) . 1_655 ?
O23 Na4 O8 84.94(6) . 1_655 ?
O19 Na4 O8 113.01(7) . 1_655 ?
C1 O1 Zn1 128.11(14) . . ?
C1 O1 Na1 134.67(14) . . ?
Zn1 O1 Na1 96.06(7) . . ?
O1 C1 C2 120.9(2) . . ?
O1 C1 C6 122.22(19) . . ?
C2 C1 C6 116.9(2) . . ?
C3 C2 C1 122.2(2) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 120.7(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 118.6(2) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 122.2(2) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 C7 118.3(2) . . ?
C1 C6 C7 122.3(2) . . ?
O2 C7 O3 120.7(2) . . ?
O2 C7 C6 127.1(2) . . ?
O3 C7 C6 112.17(19) . . ?
C7 O2 Na1 135.49(15) . . ?
C7 O3 C8 116.00(19) . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 O4 Zn1 125.42(13) . . ?
C9 O4 Na1 137.14(13) . . ?
Zn1 O4 Na1 97.21(7) . . ?
O4 C9 C10 121.17(19) . . ?
O4 C9 C14 121.88(19) . . ?
C10 C9 C14 116.9(2) . . ?
C11 C10 C9 121.7(2) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 120.8(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 119.1(2) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 121.3(2) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C9 120.2(2) . . ?
C13 C14 C15 119.4(2) . . ?
C9 C14 C15 120.5(2) . . ?
O5 C15 O6 122.0(2) . . ?
O5 C15 C14 126.1(2) . . ?
O6 C15 C14 111.94(19) . . ?
C15 O5 Na1 129.35(14) . . ?
C15 O5 Na3 122.65(14) . . ?
Na1 O5 Na3 93.86(6) . . ?
C15 O6 C16 116.11(18) . . ?
O6 C16 H16A 109.5 . . ?
O6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 O7 Zn1 125.99(13) . . ?
C17 O7 Na2 135.67(13) . . ?
Zn1 O7 Na2 97.13(7) . . ?
O7 C17 C18 120.1(2) . . ?
O7 C17 C22 122.72(19) . . ?
C18 C17 C22 117.2(2) . . ?
C19 C18 C17 122.0(2) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 120.6(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 118.7(2) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C20 C21 C22 121.9(2) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C17 119.5(2) . . ?
C21 C22 C23 118.55(19) . . ?
C17 C22 C23 121.9(2) . . ?
O8 C23 O9 121.7(2) . . ?
O8 C23 C22 126.7(2) . . ?
O9 C23 C22 111.56(19) . . ?
C23 O8 Na2 130.47(14) . . ?
C23 O8 Na4 127.20(14) . 1_455 ?
Na2 O8 Na4 94.36(7) . 1_455 ?
C23 O9 C24 116.77(18) . . ?
O9 C24 H24A 109.5 . . ?
O9 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O9 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 O10 Zn1 128.64(14) . . ?
C25 O10 Na2 133.98(14) . . ?
Zn1 O10 Na2 94.67(7) . . ?
O10 C25 C26 120.6(2) . . ?
O10 C25 C30 122.56(19) . . ?
C26 C25 C30 116.9(2) . . ?
C27 C26 C25 121.8(2) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C26 C27 C28 120.8(2) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C29 C28 C27 118.8(2) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C29 C30 121.8(2) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C25 119.8(2) . . ?
C29 C30 C31 118.5(2) . . ?
C25 C30 C31 121.7(2) . . ?
O11 C31 O12 121.2(2) . . ?
O11 C31 C30 126.4(2) . . ?
O12 C31 C30 112.4(2) . . ?
C31 O11 Na2 133.13(16) . . ?
C31 O12 C32 115.25(19) . . ?
O12 C32 H32A 109.5 . . ?
O12 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O12 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 O13 Zn2 127.02(14) . . ?
C33 O13 Na3 135.71(13) . . ?
Zn2 O13 Na3 96.73(7) . . ?
O13 C33 C34 120.2(2) . . ?
O13 C33 C38 122.35(19) . . ?
C34 C33 C38 117.4(2) . . ?
C35 C34 C33 121.7(2) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C34 C35 C36 120.7(2) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C37 C36 C35 118.8(2) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C36 C37 C38 121.8(2) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
C37 C38 C33 119.5(2) . . ?
C37 C38 C39 118.75(19) . . ?
C33 C38 C39 121.7(2) . . ?
O14 C39 O15 121.6(2) . . ?
O14 C39 C38 126.6(2) . . ?
O15 C39 C38 111.77(19) . . ?
C39 O14 Na3 130.39(14) . . ?
C39 O14 Na1 129.34(14) . . ?
Na3 O14 Na1 94.45(7) . . ?
C39 O15 C40 116.96(18) . . ?
O15 C40 H40A 109.5 . . ?
O15 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O15 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 O16 Zn2 126.44(14) . . ?
C41 O16 Na3 134.56(14) . . ?
Zn2 O16 Na3 95.56(7) . . ?
O16 C41 C46 122.6(2) . . ?
O16 C41 C42 120.3(2) . . ?
C46 C41 C42 117.0(2) . . ?
C43 C42 C41 121.8(2) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C42 C43 C44 120.6(2) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C45 C44 C43 118.7(2) . . ?
C45 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
C44 C45 C46 122.1(2) . . ?
C44 C45 H45 118.9 . . ?
C46 C45 H45 118.9 . . ?
C45 C46 C41 119.6(2) . . ?
C45 C46 C47 118.5(2) . . ?
C41 C46 C47 121.9(2) . . ?
O17 C47 O18 120.9(2) . . ?
O17 C47 C46 126.8(2) . . ?
O18 C47 C46 112.3(2) . . ?
C47 O17 Na3 133.10(15) . . ?
C47 O18 C48 115.48(19) . . ?
O18 C48 H48A 109.5 . . ?
O18 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O18 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 O19 Zn2 127.09(14) . . ?
C49 O19 Na4 134.36(14) . . ?
Zn2 O19 Na4 95.60(6) . . ?
O19 C49 C50 120.9(2) . . ?
O19 C49 C54 122.33(19) . . ?
C50 C49 C54 116.8(2) . . ?
C51 C50 C49 122.3(2) . . ?
C51 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
C50 C51 C52 120.4(2) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C53 C52 C51 119.1(2) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
C52 C53 C54 121.7(2) . . ?
C52 C53 H53 119.1 . . ?
C54 C53 H53 119.1 . . ?
C53 C54 C49 119.7(2) . . ?
C53 C54 C55 118.5(2) . . ?
C49 C54 C55 121.8(2) . . ?
O20 C55 O21 121.0(2) . . ?
O20 C55 C54 126.9(2) . . ?
O21 C55 C54 112.10(19) . . ?
C55 O20 Na4 135.72(16) . . ?
C55 O21 C56 115.36(18) . . ?
O21 C56 H56A 109.5 . . ?
O21 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O21 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C57 O22 Zn2 126.14(13) . . ?
C57 O22 Na4 135.73(13) . . ?
Zn2 O22 Na4 96.58(7) . . ?
O22 C57 C58 121.32(19) . . ?
O22 C57 C62 121.68(19) . . ?
C58 C57 C62 117.0(2) . . ?
C59 C58 C57 121.7(2) . . ?
C59 C58 H58 119.1 . . ?
C57 C58 H58 119.1 . . ?
C58 C59 C60 120.8(2) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 H59 119.6 . . ?
C61 C60 C59 118.9(2) . . ?
C61 C60 H60 120.5 . . ?
C59 C60 H60 120.5 . . ?
C60 C61 C62 121.3(2) . . ?
C60 C61 H61 119.3 . . ?
C62 C61 H61 119.3 . . ?
C61 C62 C57 120.2(2) . . ?
C61 C62 C63 119.2(2) . . ?
C57 C62 C63 120.7(2) . . ?
O23 C63 O24 121.7(2) . . ?
O23 C63 C62 125.7(2) . . ?
O24 C63 C62 112.59(19) . . ?
C63 O23 Na4 129.96(14) . . ?
C63 O23 Na2 120.61(14) . 1_655 ?
Na4 O23 Na2 93.58(6) . 1_655 ?
C63 O24 C64 116.09(18) . . ?
O24 C64 H64A 109.5 . . ?
O24 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O24 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Cl2 C65 Cl1 112.12(15) . . ?
Cl2 C65 H65A 109.2 . . ?
Cl1 C65 H65A 109.2 . . ?
Cl2 C65 H65B 109.2 . . ?
Cl1 C65 H65B 109.2 . . ?
H65A C65 H65B 107.9 . . ?
C65 Cl1 Na1 142.88(10) . . ?
Cl4 C66 Cl3 113.42(16) . . ?
Cl4 C66 H66A 108.9 . . ?
Cl3 C66 H66A 108.9 . . ?
Cl4 C66 H66B 108.9 . . ?
Cl3 C66 H66B 108.9 . . ?
H66A C66 H66B 107.7 . . ?
Cl6 C67 Cl5 112.25(16) . . ?
Cl6 C67 H67A 109.2 . . ?
Cl5 C67 H67A 109.2 . . ?
Cl6 C67 H67B 109.2 . . ?
Cl5 C67 H67B 109.2 . . ?
H67A C67 H67B 107.9 . . ?
Cl7 C68 Cl8 111.87(17) . . ?
Cl7 C68 H68A 109.2 . . ?
Cl8 C68 H68A 109.2 . . ?
Cl7 C68 H68B 109.2 . . ?
Cl8 C68 H68B 109.2 . . ?
H68A C68 H68B 107.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.9434(15) . ?
Zn1 O7 1.9524(15) . ?
Zn1 O1 1.9579(16) . ?
Zn1 O10 1.9656(16) . ?
Na1 O2 2.2491(19) . ?
Na1 O4 2.2974(18) . ?
Na1 O1 2.3202(17) . ?
Na1 O5 2.3231(18) . ?
Na1 O14 2.4327(18) . ?
Na1 Cl1 3.2095(12) . ?
Na1 Na3 3.4600(14) . ?
Na2 O11 2.2177(19) . ?
Na2 O7 2.2398(18) . ?
Na2 O8 2.2774(18) . ?
Na2 O10 2.3052(17) . ?
Na2 O23 2.4425(19) 1_455 ?
Zn2 O22 1.9443(15) . ?
Zn2 O13 1.9447(15) . ?
Zn2 O16 1.9570(16) . ?
Zn2 O19 1.9575(16) . ?
Na3 O17 2.2359(18) . ?
Na3 O13 2.2657(18) . ?
Na3 O14 2.2788(18) . ?
Na3 O16 2.2910(17) . ?
Na3 O5 2.4127(18) . ?
Na4 O20 2.2415(19) . ?
Na4 O22 2.2933(17) . ?
Na4 O23 2.3060(17) . ?
Na4 O19 2.3120(17) . ?
Na4 O8 2.4401(18) 1_655 ?
O1 C1 1.326(3) . ?
C1 C2 1.413(3) . ?
C1 C6 1.424(3) . ?
C2 C3 1.377(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.410(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.477(3) . ?
C7 O2 1.218(3) . ?
C7 O3 1.344(3) . ?
O3 C8 1.445(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O4 C9 1.323(3) . ?
C9 C10 1.412(3) . ?
C9 C14 1.422(3) . ?
C10 C11 1.381(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.406(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.482(3) . ?
C15 O5 1.223(3) . ?
C15 O6 1.338(3) . ?
O6 C16 1.449(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O7 C17 1.316(3) . ?
C17 C18 1.413(3) . ?
C17 C22 1.422(3) . ?
C18 C19 1.376(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.399(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.408(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.485(3) . ?
C23 O8 1.223(3) . ?
C23 O9 1.332(3) . ?
O8 Na4 2.4402(18) 1_455 ?
O9 C24 1.449(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O10 C25 1.320(3) . ?
C25 C26 1.418(3) . ?
C25 C30 1.425(3) . ?
C26 C27 1.384(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.405(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.487(3) . ?
C31 O11 1.217(3) . ?
C31 O12 1.337(3) . ?
O12 C32 1.452(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O13 C33 1.315(3) . ?
C33 C34 1.415(3) . ?
C33 C38 1.425(3) . ?
C34 C35 1.379(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.400(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.405(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.483(3) . ?
C39 O14 1.225(3) . ?
C39 O15 1.333(3) . ?
O15 C40 1.446(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O16 C41 1.321(3) . ?
C41 C46 1.418(3) . ?
C41 C42 1.420(3) . ?
C42 C43 1.381(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.375(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.408(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.481(3) . ?
C47 O17 1.220(3) . ?
C47 O18 1.342(3) . ?
O18 C48 1.451(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O19 C49 1.322(3) . ?
C49 C50 1.418(3) . ?
C49 C54 1.425(3) . ?
C50 C51 1.376(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.395(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.378(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.407(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.479(3) . ?
C55 O20 1.214(3) . ?
C55 O21 1.344(3) . ?
O21 C56 1.444(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O22 C57 1.317(3) . ?
C57 C58 1.414(3) . ?
C57 C62 1.419(3) . ?
C58 C59 1.381(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.396(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.379(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.410(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.480(3) . ?
C63 O23 1.225(3) . ?
C63 O24 1.333(3) . ?
O23 Na2 2.4426(19) 1_655 ?
O24 C64 1.450(3) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 Cl2 1.750(3) . ?
C65 Cl1 1.770(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 Cl4 1.753(3) . ?
C66 Cl3 1.763(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 Cl6 1.757(3) . ?
C67 Cl5 1.758(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 Cl7 1.760(3) . ?
C68 Cl8 1.766(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16 H16C O16 0.98 2.44 3.350(3) 153.5 .
