#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:39:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179255 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/75/4317555.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_4317555
loop_
_publ_author_name
'Donald J. Darensbourg'
'Jacob R. Wildeson'
'Jason C. Yarbrough'
_publ_section_title
;
 Solid-State Structures of Zinc(II) Benzoate Complexes. Catalyst
 Precursors for the Coupling of Carbon Dioxide and Epoxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              973
_journal_page_last               980
_journal_paper_doi               10.1021/ic0107983
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C44 H44 Cl8 O12 Zn2'
_chemical_formula_weight         1179.13
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.179(2)
_cell_angle_beta                 83.573(2)
_cell_angle_gamma                79.803(2)
_cell_formula_units_Z            4
_cell_length_a                   10.8158(12)
_cell_length_b                   12.6457(14)
_cell_length_c                   36.794(4)
_cell_measurement_temperature    110(2)
_cell_volume                     4921.5(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.873
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            30453
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    1.468
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2400
_refine_diff_density_max         2.432
_refine_diff_density_min         -2.144
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1189
_refine_ls_number_reflns         21505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_gt           0.0946
_refine_ls_shift/su_max          1.270
_refine_ls_shift/su_mean         0.069
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1646P)²+4.6545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2382
_refine_ls_wR_factor_ref         0.2802
_reflns_number_gt                12815
_reflns_number_total             21505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0107983_3.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4921.4(9)
_cod_database_code               4317555
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.96315(8) 0.43990(6) 0.36645(2) 0.0316(2) Uani 1 1 d . . .
Zn2 Zn 0.86327(7) 0.17865(6) 0.39232(2) 0.02921(19) Uani 1 1 d . . .
Cl1A Cl 0.8415(2) 0.6188(2) 0.27640(7) 0.0626(7) Uani 1 1 d . . .
Cl2A Cl 1.1697(2) 0.80266(18) 0.34246(7) 0.0611(6) Uani 1 1 d . . .
Cl3A Cl 0.94123(18) 0.24951(16) 0.25895(5) 0.0423(4) Uani 1 1 d . . .
Cl4A Cl 1.32780(18) 0.12394(17) 0.34023(5) 0.0464(5) Uani 1 1 d . . .
Cl5A Cl 1.27414(19) 0.23975(18) 0.43914(6) 0.0499(5) Uani 1 1 d . . .
Cl6A Cl 0.8129(2) 0.4273(2) 0.49906(7) 0.0668(7) Uani 1 1 d . . .
Cl7A Cl 0.5499(3) 0.4475(3) 0.44851(7) 0.1177(15) Uani 1 1 d . . .
Cl8A Cl 0.6017(2) 0.44591(17) 0.30153(6) 0.0494(5) Uani 1 1 d . . .
O1A O 0.9111(6) 0.6989(4) 0.36730(15) 0.0571(17) Uani 1 1 d . . .
O2A O 1.0309(5) 0.5550(4) 0.33937(13) 0.0362(12) Uani 1 1 d . . .
O3A O 1.0579(5) 0.3295(4) 0.33307(14) 0.0408(13) Uani 1 1 d . . .
O4A O 0.9986(5) 0.1727(4) 0.35002(13) 0.0334(11) Uani 1 1 d . . .
O5A O 1.0162(5) 0.4126(4) 0.41508(14) 0.0377(12) Uani 1 1 d . . .
O6A O 0.9471(5) 0.2570(4) 0.42892(13) 0.0359(12) Uani 1 1 d . . .
O7A O 0.7792(5) 0.4714(4) 0.36952(15) 0.0434(13) Uani 1 1 d . . .
O8A O 0.7315(5) 0.3074(4) 0.38004(16) 0.0418(13) Uani 1 1 d . . .
O9A O 0.7306(5) 0.1448(4) 0.43510(15) 0.0451(13) Uani 1 1 d . . .
O10A O 0.7738(4) 0.0871(4) 0.35730(15) 0.0374(12) Uani 1 1 d . . .
O11A O 0.9773(5) 0.0307(4) 0.40924(14) 0.0395(12) Uani 1 1 d . . .
C1A C 0.9787(7) 0.6529(5) 0.34207(19) 0.0326(16) Uani 1 1 d . . .
C2A C 1.0066(6) 0.7168(5) 0.30691(18) 0.0281(14) Uani 1 1 d . . .
C3A C 0.9468(7) 0.7072(6) 0.2756(2) 0.0385(17) Uani 1 1 d . . .
C4A C 0.9696(9) 0.7668(8) 0.2438(2) 0.061(3) Uani 1 1 d . . .
H4A H 0.9291 0.7587 0.2227 0.074 Uiso 1 1 calc R . .
C5A C 1.0527(10) 0.8376(8) 0.2439(3) 0.070(3) Uani 1 1 d . . .
H5A H 1.0706 0.8780 0.2223 0.084 Uiso 1 1 calc R . .
C6A C 1.1102(9) 0.8514(7) 0.2743(3) 0.058(3) Uani 1 1 d . . .
H6A H 1.1649 0.9025 0.2741 0.070 Uiso 1 1 calc R . .
C7A C 1.0875(7) 0.7907(5) 0.3048(2) 0.0375(17) Uani 1 1 d . . .
C8A C 1.0586(6) 0.2315(5) 0.32954(17) 0.0251(13) Uani 1 1 d . . .
C9A C 1.1384(6) 0.1777(5) 0.29703(18) 0.0263(14) Uani 1 1 d . . .
C10A C 1.0930(7) 0.1808(6) 0.2634(2) 0.0340(16) Uani 1 1 d . . .
C11A C 1.1660(7) 0.1317(6) 0.2326(2) 0.0370(17) Uani 1 1 d . . .
H11A H 1.1330 0.1369 0.2096 0.044 Uiso 1 1 calc R . .
C12A C 1.2850(7) 0.0762(5) 0.2358(2) 0.0366(17) Uani 1 1 d . . .
H12A H 1.3338 0.0408 0.2152 0.044 Uiso 1 1 calc R . .
C13A C 1.3355(7) 0.0714(5) 0.2696(2) 0.0348(16) Uani 1 1 d . . .
H13A H 1.4181 0.0330 0.2721 0.042 Uiso 1 1 calc R . .
C14A C 1.2633(6) 0.1232(5) 0.29868(19) 0.0308(15) Uani 1 1 d . . .
C15A C 0.9981(7) 0.3331(6) 0.43575(18) 0.0322(16) Uani 1 1 d . . .
C16A C 1.0471(7) 0.3305(6) 0.47259(19) 0.0359(17) Uani 1 1 d . . .
C17A C 1.1713(8) 0.2868(6) 0.4773(2) 0.0411(18) Uani 1 1 d . . .
C18A C 1.2163(10) 0.2805(7) 0.5120(2) 0.056(2) Uani 1 1 d . . .
H18A H 1.3017 0.2500 0.5145 0.067 Uiso 1 1 calc R . .
C19A C 1.1352(10) 0.3191(8) 0.5422(2) 0.062(3) Uani 1 1 d . . .
H19A H 1.1645 0.3148 0.5657 0.075 Uiso 1 1 calc R . .
C20A C 1.0087(10) 0.3650(7) 0.5380(2) 0.055(2) Uani 1 1 d . . .
H20A H 0.9527 0.3922 0.5587 0.066 Uiso 1 1 calc R . .
C21A C 0.9668(9) 0.3702(6) 0.5038(2) 0.048(2) Uani 1 1 d . . .
C22A C 0.7032(7) 0.4050(6) 0.37505(19) 0.0372(17) Uani 1 1 d . . .
C23A C 0.5655(7) 0.4506(6) 0.3749(2) 0.0428(19) Uani 1 1 d . . .
C24A C 0.4851(9) 0.4687(9) 0.4073(3) 0.069(3) Uani 1 1 d . . .
C25A C 0.3607(10) 0.5053(11) 0.4083(3) 0.091(4) Uani 1 1 d . . .
H25A H 0.3103 0.5187 0.4311 0.109 Uiso 1 1 calc R . .
C26A C 0.3057(9) 0.5237(9) 0.3755(3) 0.072(3) Uani 1 1 d . . .
H26A H 0.2173 0.5482 0.3758 0.086 Uiso 1 1 calc R . .
C27A C 0.3798(8) 0.5064(6) 0.3433(3) 0.051(2) Uani 1 1 d . . .
H27A H 0.3434 0.5190 0.3209 0.061 Uiso 1 1 calc R . .
C28A C 0.5083(7) 0.4702(6) 0.3431(2) 0.0383(17) Uani 1 1 d . . .
C29A C 0.7285(11) 0.1733(14) 0.4721(3) 0.107(5) Uani 1 1 d . . .
H29A H 0.7372 0.2495 0.4740 0.128 Uiso 1 1 calc R . .
H29B H 0.7977 0.1275 0.4837 0.128 Uiso 1 1 calc R . .
C30A C 0.6020(14) 0.1550(19) 0.4897(3) 0.182(10) Uani 1 1 d . . .
H30A H 0.6098 0.1229 0.5144 0.219 Uiso 1 1 calc R . .
H30B H 0.5421 0.2239 0.4920 0.219 Uiso 1 1 calc R . .
C31A C 0.5567(11) 0.0825(10) 0.4666(3) 0.086(4) Uani 1 1 d . . .
H31A H 0.4633 0.0928 0.4691 0.103 Uiso 1 1 calc R . .
H31B H 0.5917 0.0064 0.4717 0.103 Uiso 1 1 calc R . .
C32A C 0.6083(10) 0.1187(10) 0.4303(3) 0.077(3) Uani 1 1 d . . .
H32A H 0.6173 0.0610 0.4122 0.093 Uiso 1 1 calc R . .
H32B H 0.5516 0.1826 0.4218 0.093 Uiso 1 1 calc R . .
C33A C 0.6899(8) 0.1409(6) 0.3317(3) 0.049(2) Uani 1 1 d . . .
H33A H 0.7270 0.1987 0.3181 0.059 Uiso 1 1 calc R . .
H33B H 0.6070 0.1725 0.3446 0.059 Uiso 1 1 calc R . .
C34A C 0.6762(9) 0.0560(8) 0.3066(3) 0.063(3) Uani 1 1 d . . .
H34A H 0.6516 0.0871 0.2829 0.076 Uiso 1 1 calc R . .
H34B H 0.6121 0.0137 0.3174 0.076 Uiso 1 1 calc R . .
C35A C 0.8037(9) -0.0113(7) 0.3020(3) 0.057(2) Uani 1 1 d . . .
H35A H 0.8607 0.0205 0.2835 0.068 Uiso 1 1 calc R . .
H35B H 0.7996 -0.0850 0.2946 0.068 Uiso 1 1 calc R . .
C36A C 0.8474(8) -0.0113(6) 0.3396(2) 0.047(2) Uani 1 1 d . . .
H36A H 0.8305 -0.0761 0.3537 0.056 Uiso 1 1 calc R . .
H36B H 0.9391 -0.0098 0.3378 0.056 Uiso 1 1 calc R . .
C37A C 0.9442(10) -0.0627(7) 0.4289(3) 0.061(3) Uani 1 1 d . . .
H37A H 0.9326 -0.1178 0.4116 0.073 Uiso 1 1 calc R . .
H37B H 0.8649 -0.0431 0.4453 0.073 Uiso 1 1 calc R . .
C38A C 1.0531(11) -0.1047(8) 0.4508(3) 0.080(3) Uani 1 1 d . . .
H38A H 1.0222 -0.1152 0.4768 0.096 Uiso 1 1 calc R . .
H38B H 1.1002 -0.1741 0.4410 0.096 Uiso 1 1 calc R . .
C39A C 1.1368(11) -0.0200(9) 0.4470(3) 0.080(3) Uani 1 1 d . . .
H39A H 1.2271 -0.0524 0.4471 0.096 Uiso 1 1 calc R . .
H39B H 1.1129 0.0336 0.4668 0.096 Uiso 1 1 calc R . .
C40A C 1.1088(7) 0.0296(6) 0.4099(2) 0.046(2) Uani 1 1 d . . .
H40A H 1.1281 0.1034 0.4076 0.055 Uiso 1 1 calc R . .
H40B H 1.1589 -0.0144 0.3898 0.055 Uiso 1 1 calc R . .
Zn3 Zn 0.51125(6) 0.07356(5) 0.127883(19) 0.02083(16) Uani 1 1 d . . .
Zn4 Zn 0.60081(7) 0.33795(5) 0.101785(19) 0.02162(17) Uani 1 1 d . . .
Cl1B Cl 0.2868(2) -0.27280(17) 0.17070(6) 0.0474(5) Uani 1 1 d . . .
Cl2B Cl 0.66275(19) -0.09153(16) 0.21234(5) 0.0442(5) Uani 1 1 d . . .
Cl3B Cl 0.89682(18) 0.07328(15) 0.18635(5) 0.0427(4) Uani 1 1 d . . .
Cl4B Cl 0.8881(2) 0.07641(17) 0.04019(6) 0.0503(5) Uani 1 1 d . . .
Cl5B Cl 0.14248(17) 0.39917(17) 0.15422(5) 0.0457(5) Uani 1 1 d . . .
Cl6B Cl 0.52656(17) 0.25482(15) 0.23547(5) 0.0372(4) Uani 1 1 d . . .
Cl7B Cl 0.63960(17) 0.09446(14) -0.00880(5) 0.0371(4) Uani 1 1 d . . .
Cl8B Cl 0.19069(16) 0.27080(14) 0.06198(5) 0.0363(4) Uani 1 1 d . . .
O1B O 0.4421(4) -0.0419(3) 0.15440(13) 0.0283(10) Uani 1 1 d . . .
O2B O 0.5660(5) -0.1927(4) 0.13231(13) 0.0392(12) Uani 1 1 d . . .
O3B O 0.6962(4) 0.0419(4) 0.12293(13) 0.0293(10) Uani 1 1 d . . .
O4B O 0.7311(4) 0.2111(3) 0.11601(13) 0.0292(10) Uani 1 1 d . . .
O5B O 0.4182(4) 0.1827(3) 0.16204(13) 0.0325(11) Uani 1 1 d . . .
O6B O 0.4599(4) 0.3441(3) 0.14266(12) 0.0277(10) Uani 1 1 d . . .
O7B O 0.4542(4) 0.1005(3) 0.07907(12) 0.0281(10) Uani 1 1 d . . .
O8B O 0.5247(4) 0.2553(3) 0.06452(12) 0.0265(10) Uani 1 1 d . . .
O9B O 0.6838(4) 0.4302(3) 0.13992(12) 0.0256(10) Uani 1 1 d . . .
O10B O 0.7350(4) 0.3751(4) 0.06060(12) 0.0302(10) Uani 1 1 d . . .
O11B O 0.4898(4) 0.4797(4) 0.08145(13) 0.0330(11) Uani 1 1 d . . .
C1B C 0.4982(6) -0.1394(5) 0.15648(17) 0.0236(13) Uani 1 1 d . . .
C2B C 0.4751(6) -0.1902(5) 0.19420(18) 0.0277(14) Uani 1 1 d . . .
C3B C 0.3856(7) -0.2526(5) 0.20347(19) 0.0342(16) Uani 1 1 d . . .
C4B C 0.3671(8) -0.3008(6) 0.2378(2) 0.047(2) Uani 1 1 d . . .
H4B H 0.3042 -0.3445 0.2431 0.056 Uiso 1 1 calc R . .
C5B C 0.4437(9) -0.2826(7) 0.2639(2) 0.052(2) Uani 1 1 d . . .
H5B H 0.4331 -0.3148 0.2874 0.062 Uiso 1 1 calc R . .
C6B C 0.5337(9) -0.2196(7) 0.2566(2) 0.049(2) Uani 1 1 d . . .
H6B H 0.5849 -0.2076 0.2749 0.059 Uiso 1 1 calc R . .
C7B C 0.5501(7) -0.1726(5) 0.2216(2) 0.0354(17) Uani 1 1 d . . .
C8B C 0.7640(6) 0.1126(5) 0.11743(17) 0.0243(13) Uani 1 1 d . . .
C9B C 0.9064(6) 0.0735(5) 0.1127(2) 0.0297(15) Uani 1 1 d . . .
C10B C 0.9771(6) 0.0542(5) 0.1426(2) 0.0314(16) Uani 1 1 d . . .
C11B C 1.1070(7) 0.0199(6) 0.1379(3) 0.050(2) Uani 1 1 d . . .
H11B H 1.1530 0.0072 0.1586 0.060 Uiso 1 1 calc R . .
C12B C 1.1690(7) 0.0042(7) 0.1034(3) 0.058(3) Uani 1 1 d . . .
H12B H 1.2581 -0.0183 0.1001 0.069 Uiso 1 1 calc R . .
C13B C 1.1009(7) 0.0213(6) 0.0734(3) 0.047(2) Uani 1 1 d . . .
H13B H 1.1438 0.0098 0.0495 0.057 Uiso 1 1 calc R . .
C14B C 0.9710(7) 0.0549(6) 0.0777(2) 0.0383(18) Uani 1 1 d . . .
C15B C 0.4094(6) 0.2834(5) 0.16437(17) 0.0218(13) Uani 1 1 d . . .
C16B C 0.3308(6) 0.3345(5) 0.19770(18) 0.0278(14) Uani 1 1 d . . .
C17B C 0.2081(6) 0.3935(6) 0.1955(2) 0.0323(16) Uani 1 1 d . . .
C18B C 0.1365(7) 0.4440(5) 0.2260(2) 0.0368(17) Uani 1 1 d . . .
H18B H 0.0545 0.4843 0.2240 0.044 Uiso 1 1 calc R . .
C19B C 0.1863(7) 0.4345(6) 0.2590(2) 0.0403(18) Uani 1 1 d . . .
H19B H 0.1380 0.4685 0.2800 0.048 Uiso 1 1 calc R . .
C20B C 0.3061(7) 0.3760(6) 0.2623(2) 0.0384(17) Uani 1 1 d . . .
H20B H 0.3394 0.3696 0.2852 0.046 Uiso 1 1 calc R . .
C21B C 0.3769(6) 0.3269(5) 0.23143(18) 0.0278(14) Uani 1 1 d . . .
C22B C 0.4691(5) 0.1801(5) 0.05871(17) 0.0211(13) Uani 1 1 d . . .
C23B C 0.4103(6) 0.1840(4) 0.02306(17) 0.0233(13) Uani 1 1 d . . .
C24B C 0.4788(6) 0.1477(5) -0.00948(18) 0.0271(14) Uani 1 1 d . . .
C25B C 0.4272(8) 0.1498(6) -0.04245(19) 0.0415(19) Uani 1 1 d . . .
H25B H 0.4775 0.1242 -0.0643 0.050 Uiso 1 1 calc R . .
C26B C 0.3005(8) 0.1904(6) -0.0423(2) 0.0415(18) Uani 1 1 d . . .
H26B H 0.2625 0.1926 -0.0644 0.050 Uiso 1 1 calc R . .
C27B C 0.2274(7) 0.2280(6) -0.0107(2) 0.0391(18) Uani 1 1 d . . .
H27B H 0.1402 0.2567 -0.0111 0.047 Uiso 1 1 calc R . .
C28B C 0.2833(6) 0.2230(5) 0.02155(19) 0.0289(15) Uani 1 1 d . . .
C29B C 0.7637(6) 0.3712(5) 0.16599(19) 0.0315(15) Uani 1 1 d . . .
H29C H 0.8495 0.3440 0.1539 0.038 Uiso 1 1 calc R . .
H29D H 0.7267 0.3096 0.1769 0.038 Uiso 1 1 calc R . .
C30B C 0.7681(8) 0.4531(6) 0.1951(2) 0.0412(19) Uani 1 1 d . . .
H30C H 0.7871 0.4174 0.2186 0.049 Uiso 1 1 calc R . .
H30D H 0.8320 0.4988 0.1873 0.049 Uiso 1 1 calc R . .
C31B C 0.6367(8) 0.5176(5) 0.1980(2) 0.0380(18) Uani 1 1 d . . .
H31C H 0.6342 0.5895 0.2082 0.046 Uiso 1 1 calc R . .
H31D H 0.5764 0.4801 0.2133 0.046 Uiso 1 1 calc R . .
C32B C 0.6080(6) 0.5258(5) 0.15793(19) 0.0306(15) Uani 1 1 d . . .
H32C H 0.5169 0.5272 0.1564 0.037 Uiso 1 1 calc R . .
H32D H 0.6316 0.5920 0.1462 0.037 Uiso 1 1 calc R . .
C33B C 0.8670(6) 0.3726(6) 0.06459(18) 0.0280(14) Uani 1 1 d . . .
H33C H 0.9153 0.2985 0.0622 0.034 Uiso 1 1 calc R . .
H33D H 0.8774 0.4010 0.0886 0.034 Uiso 1 1 calc R . .
C34B C 0.9104(6) 0.4445(6) 0.03354(19) 0.0334(16) Uani 1 1 d . . .
H34C H 0.8950 0.5205 0.0411 0.040 Uiso 1 1 calc R . .
H34D H 1.0014 0.4221 0.0254 0.040 Uiso 1 1 calc R . .
C35B C 0.8304(8) 0.4289(9) 0.0034(2) 0.063(3) Uani 1 1 d . . .
H35C H 0.8821 0.3847 -0.0164 0.076 Uiso 1 1 calc R . .
H35D H 0.7941 0.4991 -0.0070 0.076 Uiso 1 1 calc R . .
C36B C 0.7249(7) 0.3713(6) 0.02137(18) 0.0349(16) Uani 1 1 d . . .
H36C H 0.6411 0.4089 0.0155 0.042 Uiso 1 1 calc R . .
H36D H 0.7378 0.2961 0.0130 0.042 Uiso 1 1 calc R . .
C37B C 0.3619(6) 0.4799(5) 0.07558(19) 0.0309(15) Uani 1 1 d . . .
H37C H 0.3273 0.4235 0.0907 0.037 Uiso 1 1 calc R . .
H37D H 0.3551 0.4671 0.0495 0.037 Uiso 1 1 calc R . .
C38B C 0.2938(7) 0.5880(6) 0.0866(2) 0.0374(17) Uani 1 1 d . . .
H38C H 0.2730 0.5923 0.1134 0.045 Uiso 1 1 calc R . .
H38D H 0.2150 0.6074 0.0747 0.045 Uiso 1 1 calc R . .
C39B C 0.3879(7) 0.6594(6) 0.0732(2) 0.0408(18) Uani 1 1 d . . .
H39C H 0.3852 0.7177 0.0908 0.049 Uiso 1 1 calc R . .
H39D H 0.3697 0.6919 0.0491 0.049 Uiso 1 1 calc R . .
C40B C 0.5169(7) 0.5858(5) 0.0701(2) 0.0360(17) Uani 1 1 d . . .
H40C H 0.5577 0.5846 0.0446 0.043 Uiso 1 1 calc R . .
H40D H 0.5731 0.6101 0.0863 0.043 Uiso 1 1 calc R . .
O1S O 0.0324(5) 0.3216(4) 0.91857(16) 0.0478(14) Uani 1 1 d . . .
C1S C 0.0103(8) 0.2218(6) 0.9060(3) 0.054(2) Uani 1 1 d . . .
H1S1 H -0.0812 0.2242 0.9048 0.064 Uiso 1 1 calc R . .
H1S2 H 0.0409 0.1625 0.9227 0.064 Uiso 1 1 calc R . .
C2S C 0.0820(10) 0.2045(7) 0.8682(3) 0.064(3) Uani 1 1 d . . .
H2S1 H 0.1659 0.1590 0.8695 0.076 Uiso 1 1 calc R . .
H2S2 H 0.0342 0.1698 0.8520 0.076 Uiso 1 1 calc R . .
C3S C 0.0952(11) 0.3123(7) 0.8547(3) 0.066(3) Uani 1 1 d . . .
H3S1 H 0.0222 0.3451 0.8417 0.079 Uiso 1 1 calc R . .
H3S2 H 0.1738 0.3106 0.8379 0.079 Uiso 1 1 calc R . .
C4S C 0.0999(9) 0.3738(7) 0.8890(2) 0.050(2) Uani 1 1 d . . .
H4S1 H 0.1886 0.3716 0.8939 0.060 Uiso 1 1 calc R . .
H4S2 H 0.0593 0.4498 0.8864 0.060 Uiso 1 1 calc R . .
O2S O 0.4324(18) 0.1689(11) 0.5826(4) 0.198(7) Uani 1 1 d . . .
C5S C 0.411(3) 0.2658(17) 0.5976(6) 0.277(16) Uani 1 1 d . . .
H5S1 H 0.3210 0.2999 0.5974 0.332 Uiso 1 1 calc R . .
H5S2 H 0.4647 0.3132 0.5844 0.332 Uiso 1 1 calc R . .
C6S C 0.442(2) 0.2453(19) 0.6346(4) 0.218(13) Uani 1 1 d . . .
H6S1 H 0.4670 0.3081 0.6453 0.262 Uiso 1 1 calc R . .
H6S2 H 0.3728 0.2210 0.6508 0.262 Uiso 1 1 calc R . .
C7S C 0.540(3) 0.1660(18) 0.6265(9) 0.318(18) Uani 1 1 d . . .
H7S1 H 0.5605 0.1210 0.6483 0.382 Uiso 1 1 calc R . .
H7S2 H 0.6161 0.1941 0.6157 0.382 Uiso 1 1 calc R . .
C8S C 0.491(2) 0.1079(12) 0.6002(5) 0.141(7) Uani 1 1 d . . .
H8S1 H 0.5605 0.0641 0.5847 0.169 Uiso 1 1 calc R . .
H8S2 H 0.4368 0.0593 0.6128 0.169 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2A Zn1 O5A 114.9(2) . . ?
O2A Zn1 O7A 108.9(2) . . ?
O5A Zn1 O7A 109.8(2) . . ?
O2A Zn1 O3A 93.1(2) . . ?
O5A Zn1 O3A 109.6(2) . . ?
O7A Zn1 O3A 119.9(2) . . ?
O4A Zn2 O8A 103.7(2) . . ?
O4A Zn2 O6A 98.1(2) . . ?
O8A Zn2 O6A 96.5(2) . . ?
O4A Zn2 O9A 166.2(2) . . ?
O8A Zn2 O9A 86.8(2) . . ?
O6A Zn2 O9A 89.4(2) . . ?
O4A Zn2 O11A 83.98(19) . . ?
O8A Zn2 O11A 170.7(2) . . ?
O6A Zn2 O11A 87.3(2) . . ?
O9A Zn2 O11A 84.8(2) . . ?
O4A Zn2 O10A 84.6(2) . . ?
O8A Zn2 O10A 86.2(2) . . ?
O6A Zn2 O10A 175.5(2) . . ?
O9A Zn2 O10A 87.2(2) . . ?
O11A Zn2 O10A 89.45(19) . . ?
C1A O2A Zn1 123.0(5) . . ?
C8A O3A Zn1 134.4(5) . . ?
C8A O4A Zn2 141.9(4) . . ?
C15A O5A Zn1 125.9(5) . . ?
C15A O6A Zn2 149.3(5) . . ?
C22A O7A Zn1 127.3(5) . . ?
C22A O8A Zn2 148.7(5) . . ?
C29A O9A C32A 107.8(7) . . ?
C29A O9A Zn2 125.1(6) . . ?
C32A O9A Zn2 124.7(5) . . ?
C33A O10A C36A 107.7(6) . . ?
C33A O10A Zn2 120.9(4) . . ?
C36A O10A Zn2 119.7(4) . . ?
C40A O11A C37A 108.8(6) . . ?
C40A O11A Zn2 117.5(4) . . ?
C37A O11A Zn2 131.9(5) . . ?
O1A C1A O2A 129.5(7) . . ?
O1A C1A C2A 118.6(6) . . ?
O2A C1A C2A 111.9(6) . . ?
C7A C2A C3A 116.2(7) . . ?
C7A C2A C1A 122.1(6) . . ?
C3A C2A C1A 121.7(6) . . ?
C4A C3A C2A 122.0(8) . . ?
C4A C3A Cl1A 118.9(7) . . ?
C2A C3A Cl1A 119.1(6) . . ?
C5A C4A C3A 118.0(9) . . ?
C6A C5A C4A 121.6(8) . . ?
C7A C6A C5A 118.9(9) . . ?
C6A C7A C2A 123.2(8) . . ?
C6A C7A Cl2A 118.4(7) . . ?
C2A C7A Cl2A 118.3(6) . . ?
O3A C8A O4A 127.1(6) . . ?
O3A C8A C9A 117.0(6) . . ?
O4A C8A C9A 115.9(5) . . ?
C10A C9A C14A 116.2(6) . . ?
C10A C9A C8A 121.0(6) . . ?
C14A C9A C8A 122.7(6) . . ?
C9A C10A C11A 122.1(7) . . ?
C9A C10A Cl3A 118.9(5) . . ?
C11A C10A Cl3A 119.1(6) . . ?
C12A C11A C10A 119.6(7) . . ?
C11A C12A C13A 120.3(7) . . ?
C14A C13A C12A 118.5(7) . . ?
C13A C14A C9A 123.3(7) . . ?
C13A C14A Cl4A 119.0(5) . . ?
C9A C14A Cl4A 117.7(5) . . ?
O6A C15A O5A 127.7(7) . . ?
O6A C15A C16A 116.4(6) . . ?
O5A C15A C16A 115.9(6) . . ?
C17A C16A C21A 117.6(7) . . ?
C17A C16A C15A 121.6(6) . . ?
C21A C16A C15A 120.8(7) . . ?
C16A C17A C18A 121.8(8) . . ?
C16A C17A Cl5A 118.8(6) . . ?
C18A C17A Cl5A 119.4(7) . . ?
C19A C18A C17A 119.5(9) . . ?
C18A C19A C20A 119.8(9) . . ?
C21A C20A C19A 119.6(8) . . ?
C20A C21A C16A 121.7(8) . . ?
C20A C21A Cl6A 119.1(7) . . ?
C16A C21A Cl6A 119.2(7) . . ?
O8A C22A O7A 126.6(7) . . ?
O8A C22A C23A 117.0(7) . . ?
O7A C22A C23A 116.3(7) . . ?
C28A C23A C24A 115.6(7) . . ?
C28A C23A C22A 122.7(7) . . ?
C24A C23A C22A 121.5(7) . . ?
C25A C24A C23A 123.4(9) . . ?
C25A C24A Cl7A 118.1(8) . . ?
C23A C24A Cl7A 118.5(7) . . ?
C24A C25A C26A 119.4(9) . . ?
C27A C26A C25A 119.3(8) . . ?
C26A C27A C28A 120.0(9) . . ?
C23A C28A C27A 122.2(8) . . ?
C23A C28A Cl8A 118.3(6) . . ?
C27A C28A Cl8A 119.5(7) . . ?
O9A C29A C30A 104.4(9) . . ?
C31A C30A C29A 107.6(11) . . ?
C30A C31A C32A 99.6(10) . . ?
O9A C32A C31A 106.2(9) . . ?
O10A C33A C34A 105.0(6) . . ?
C33A C34A C35A 103.6(7) . . ?
C34A C35A C36A 103.3(7) . . ?
O10A C36A C35A 105.4(6) . . ?
O11A C37A C38A 105.8(8) . . ?
C39A C38A C37A 105.7(8) . . ?
C38A C39A C40A 101.1(8) . . ?
O11A C40A C39A 104.1(7) . . ?
O1B Zn3 O5B 92.86(19) . . ?
O1B Zn3 O3B 110.35(18) . . ?
O5B Zn3 O3B 120.7(2) . . ?
O1B Zn3 O7B 113.09(19) . . ?
O5B Zn3 O7B 110.2(2) . . ?
O3B Zn3 O7B 108.93(19) . . ?
O6B Zn4 O4B 103.57(18) . . ?
O6B Zn4 O8B 97.94(18) . . ?
O4B Zn4 O8B 95.96(17) . . ?
O6B Zn4 O10B 164.97(18) . . ?
O4B Zn4 O10B 88.19(19) . . ?
O8B Zn4 O10B 89.97(17) . . ?
O6B Zn4 O11B 85.29(18) . . ?
O4B Zn4 O11B 170.48(19) . . ?
O8B Zn4 O11B 86.12(18) . . ?
O10B Zn4 O11B 82.51(18) . . ?
O6B Zn4 O9B 83.53(17) . . ?
O4B Zn4 O9B 85.08(17) . . ?
O8B Zn4 O9B 177.93(17) . . ?
O10B Zn4 O9B 88.27(17) . . ?
O11B Zn4 O9B 92.56(17) . . ?
C1B O1B Zn3 125.6(4) . . ?
C8B O3B Zn3 123.3(4) . . ?
C8B O4B Zn4 147.6(4) . . ?
C15B O5B Zn3 134.7(4) . . ?
C15B O6B Zn4 140.1(4) . . ?
C22B O7B Zn3 125.7(4) . . ?
C22B O8B Zn4 148.0(4) . . ?
C29B O9B C32B 108.6(5) . . ?
C29B O9B Zn4 118.6(4) . . ?
C32B O9B Zn4 120.4(4) . . ?
C33B O10B C36B 106.7(5) . . ?
C33B O10B Zn4 125.1(4) . . ?
C36B O10B Zn4 125.1(4) . . ?
C37B O11B C40B 106.6(5) . . ?
C37B O11B Zn4 119.9(4) . . ?
C40B O11B Zn4 133.5(4) . . ?
O2B C1B O1B 127.6(6) . . ?
O2B C1B C2B 119.2(6) . . ?
O1B C1B C2B 113.2(5) . . ?
C3B C2B C7B 117.0(6) . . ?
C3B C2B C1B 124.2(6) . . ?
C7B C2B C1B 118.9(6) . . ?
C2B C3B C4B 123.8(8) . . ?
C2B C3B Cl1B 118.4(5) . . ?
C4B C3B Cl1B 117.8(6) . . ?
C5B C4B C3B 117.6(8) . . ?
C6B C5B C4B 121.6(7) . . ?
C5B C6B C7B 119.2(8) . . ?
C6B C7B C2B 120.8(7) . . ?
C6B C7B Cl2B 119.4(7) . . ?
C2B C7B Cl2B 119.8(6) . . ?
O4B C8B O3B 128.6(6) . . ?
O4B C8B C9B 115.0(6) . . ?
O3B C8B C9B 116.4(5) . . ?
C14B C9B C10B 117.6(6) . . ?
C14B C9B C8B 120.3(6) . . ?
C10B C9B C8B 122.0(6) . . ?
C11B C10B C9B 121.5(7) . . ?
C11B C10B Cl3B 120.6(6) . . ?
C9B C10B Cl3B 118.0(5) . . ?
C12B C11B C10B 120.1(8) . . ?
C11B C12B C13B 119.5(7) . . ?
C12B C13B C14B 121.0(8) . . ?
C13B C14B C9B 120.3(8) . . ?
C13B C14B Cl4B 120.4(7) . . ?
C9B C14B Cl4B 119.3(6) . . ?
O6B C15B O5B 127.3(6) . . ?
O6B C15B C16B 116.6(5) . . ?
O5B C15B C16B 116.1(5) . . ?
C21B C16B C17B 117.6(6) . . ?
C21B C16B C15B 121.3(6) . . ?
C17B C16B C15B 121.1(6) . . ?
C18B C17B C16B 121.5(7) . . ?
C18B C17B Cl5B 119.2(5) . . ?
C16B C17B Cl5B 119.3(5) . . ?
C19B C18B C17B 119.0(7) . . ?
C18B C19B C20B 121.1(7) . . ?
C19B C20B C21B 119.2(7) . . ?
C16B C21B C20B 121.7(6) . . ?
C16B C21B Cl6B 119.2(5) . . ?
C20B C21B Cl6B 119.1(6) . . ?
O8B C22B O7B 128.0(6) . . ?
O8B C22B C23B 117.1(5) . . ?
O7B C22B C23B 114.9(5) . . ?
C28B C23B C24B 116.1(6) . . ?
C28B C23B C22B 121.3(6) . . ?
C24B C23B C22B 122.6(6) . . ?
C23B C24B C25B 123.8(7) . . ?
C23B C24B Cl7B 117.9(5) . . ?
C25B C24B Cl7B 118.4(5) . . ?
C26B C25B C24B 117.4(7) . . ?
C27B C26B C25B 121.5(7) . . ?
C26B C27B C28B 118.8(7) . . ?
C23B C28B C27B 122.4(7) . . ?
C23B C28B Cl8B 118.4(5) . . ?
C27B C28B Cl8B 119.1(5) . . ?
O9B C29B C30B 104.6(5) . . ?
C31B C30B C29B 102.6(6) . . ?
C30B C31B C32B 102.3(6) . . ?
O9B C32B C31B 106.0(5) . . ?
O10B C33B C34B 104.0(5) . . ?
C35B C34B C33B 103.8(6) . . ?
C34B C35B C36B 106.1(6) . . ?
O10B C36B C35B 104.5(5) . . ?
O11B C37B C38B 105.0(5) . . ?
C37B C38B C39B 102.7(6) . . ?
C38B C39B C40B 105.4(6) . . ?
O11B C40B C39B 104.8(6) . . ?
C1S O1S C4S 108.9(6) . . ?
O1S C1S C2S 106.8(7) . . ?
C3S C2S C1S 104.7(8) . . ?
C2S C3S C4S 103.9(8) . . ?
O1S C4S C3S 106.4(7) . . ?
C8S O2S C5S 110.6(15) . . ?
O2S C5S C6S 104.3(17) . . ?
C7S C6S C5S 96.4(17) . . ?
C6S C7S C8S 100.6(18) . . ?
O2S C8S C7S 108.0(15) . . ?
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 O2A 1.941(5) . ?
Zn1 O5A 1.942(5) . ?
Zn1 O7A 1.950(5) . ?
Zn1 O3A 1.956(5) . ?
Zn2 O4A 2.007(5) . ?
Zn2 O8A 2.040(5) . ?
Zn2 O6A 2.072(5) . ?
Zn2 O9A 2.095(5) . ?
Zn2 O11A 2.165(5) . ?
Zn2 O10A 2.169(5) . ?
Cl1A C3A 1.728(8) . ?
Cl2A C7A 1.753(8) . ?
Cl3A C10A 1.738(7) . ?
Cl4A C14A 1.751(7) . ?
Cl5A C17A 1.741(8) . ?
Cl6A C21A 1.719(10) . ?
Cl7A C24A 1.733(10) . ?
Cl8A C28A 1.740(8) . ?
O1A C1A 1.211(8) . ?
O2A C1A 1.268(8) . ?
O3A C8A 1.249(8) . ?
O4A C8A 1.252(8) . ?
O5A C15A 1.271(8) . ?
O6A C15A 1.236(8) . ?
O7A C22A 1.272(9) . ?
O8A C22A 1.231(9) . ?
O9A C29A 1.416(11) . ?
O9A C32A 1.449(11) . ?
O10A C33A 1.451(9) . ?
O10A C36A 1.480(9) . ?
O11A C40A 1.422(9) . ?
O11A C37A 1.444(9) . ?
C1A C2A 1.533(9) . ?
C2A C7A 1.383(10) . ?
C2A C3A 1.402(10) . ?
C3A C4A 1.394(11) . ?
C4A C5A 1.377(15) . ?
C5A C6A 1.369(15) . ?
C6A C7A 1.363(11) . ?
C8A C9A 1.500(9) . ?
C9A C10A 1.380(10) . ?
C9A C14A 1.411(9) . ?
C10A C11A 1.401(10) . ?
C11A C12A 1.369(10) . ?
C12A C13A 1.408(11) . ?
C13A C14A 1.363(9) . ?
C15A C16A 1.507(10) . ?
C16A C17A 1.386(11) . ?
C16A C21A 1.407(10) . ?
C17A C18A 1.411(11) . ?
C18A C19A 1.380(13) . ?
C19A C20A 1.411(14) . ?
C20A C21A 1.383(12) . ?
C22A C23A 1.499(10) . ?
C23A C28A 1.379(11) . ?
C23A C24A 1.396(11) . ?
C24A C25A 1.339(13) . ?
C25A C26A 1.400(15) . ?
C26A C27A 1.355(13) . ?
C27A C28A 1.384(11) . ?
C29A C30A 1.500(15) . ?
C30A C31A 1.450(19) . ?
C31A C32A 1.477(13) . ?
C33A C34A 1.476(12) . ?
C34A C35A 1.482(12) . ?
C35A C36A 1.512(12) . ?
C37A C38A 1.511(13) . ?
C38A C39A 1.514(14) . ?
C39A C40A 1.526(13) . ?
Zn3 O1B 1.943(4) . ?
Zn3 O5B 1.958(4) . ?
Zn3 O3B 1.958(4) . ?
Zn3 O7B 1.964(4) . ?
Zn4 O6B 2.011(4) . ?
Zn4 O4B 2.036(4) . ?
Zn4 O8B 2.073(4) . ?
Zn4 O10B 2.080(4) . ?
Zn4 O11B 2.138(5) . ?
Zn4 O9B 2.212(4) . ?
Cl1B C3B 1.751(8) . ?
Cl2B C7B 1.725(8) . ?
Cl3B C10B 1.744(8) . ?
Cl4B C14B 1.718(9) . ?
Cl5B C17B 1.741(8) . ?
Cl6B C21B 1.731(7) . ?
Cl7B C24B 1.753(7) . ?
Cl8B C28B 1.758(7) . ?
O1B C1B 1.278(7) . ?
O2B C1B 1.225(8) . ?
O3B C8B 1.252(8) . ?
O4B C8B 1.234(7) . ?
O5B C15B 1.265(7) . ?
O6B C15B 1.239(7) . ?
O7B C22B 1.259(7) . ?
O8B C22B 1.247(7) . ?
O9B C29B 1.461(8) . ?
O9B C32B 1.467(7) . ?
O10B C33B 1.447(7) . ?
O10B C36B 1.463(8) . ?
O11B C37B 1.423(8) . ?
O11B C40B 1.461(8) . ?
C1B C2B 1.525(9) . ?
C2B C3B 1.361(10) . ?
C2B C7B 1.409(10) . ?
C3B C4B 1.394(10) . ?
C4B C5B 1.386(13) . ?
C5B C6B 1.363(13) . ?
C6B C7B 1.407(10) . ?
C8B C9B 1.524(9) . ?
C9B C14B 1.400(10) . ?
C9B C10B 1.401(10) . ?
C10B C11B 1.388(10) . ?
C11B C12B 1.371(13) . ?
C12B C13B 1.384(14) . ?
C13B C14B 1.387(10) . ?
C15B C16B 1.505(8) . ?
C16B C21B 1.383(9) . ?
C16B C17B 1.412(9) . ?
C17B C18B 1.393(10) . ?
C18B C19B 1.378(11) . ?
C19B C20B 1.389(11) . ?
C20B C21B 1.393(9) . ?
C22B C23B 1.516(8) . ?
C23B C28B 1.381(9) . ?
C23B C24B 1.382(9) . ?
C24B C25B 1.388(10) . ?
C25B C26B 1.375(11) . ?
C26B C27B 1.375(11) . ?
C27B C28B 1.387(9) . ?
C29B C30B 1.523(10) . ?
C30B C31B 1.502(11) . ?
C31B C32B 1.536(10) . ?
C33B C34B 1.522(9) . ?
C34B C35B 1.518(10) . ?
C35B C36B 1.537(10) . ?
C37B C38B 1.479(9) . ?
C38B C39B 1.510(10) . ?
C39B C40B 1.528(10) . ?
O1S C1S 1.426(9) . ?
O1S C4S 1.448(10) . ?
C1S C2S 1.517(13) . ?
C2S C3S 1.462(13) . ?
C3S C4S 1.515(12) . ?
O2S C8S 1.139(19) . ?
O2S C5S 1.33(2) . ?
C5S C6S 1.44(2) . ?
C6S C7S 1.34(3) . ?
C7S C8S 1.44(2) . ?
