#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:08:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179095 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/57/4305753.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_4305753
loop_
_publ_author_name
'Peili Teo'
'L. L. Koh'
'T. S. Andy Hor'
_publ_section_title
;
Oligo- and Polymeric PdII and PtII Using Pyridyl Carboxylate Spacers for
Topology Control
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6464
_journal_page_last               6474
_journal_paper_doi               10.1021/ic8007238
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C55 H45 Cl9 F6 Fe N2 O10 P2 Pt S2'
_chemical_formula_weight         1703.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.7400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.0098(7)
_cell_length_b                   18.2001(8)
_cell_length_c                   21.1818(8)
_cell_measurement_reflns_used    6970
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.24
_cell_volume                     6442.6(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22362
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    2.956
_exptl_absorpt_correction_T_max  0.6655
_exptl_absorpt_correction_T_min  0.4709
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3368
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.140
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         7383
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0297
_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)+(0.0409P)²+2.3897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                6718
_reflns_number_total             7383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8007238-file003_04.cif
_cod_data_source_block           7150_complex_3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4305753
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 1.0000 0.638408(7) 0.2500 0.02088(5) Uani 1 2 d S . .
Fe1 Fe 1.0000 0.87347(3) 0.2500 0.02617(13) Uani 1 2 d S . .
P1 P 0.90857(4) 0.71859(4) 0.19600(3) 0.02323(15) Uani 1 1 d . . .
O1 O 1.22150(16) 0.19910(13) 0.44381(14) 0.0522(7) Uani 1 1 d . . .
H1 H 1.2519 0.1631 0.4499 0.078 Uiso 1 1 calc R . .
O2 O 1.31686(15) 0.24422(13) 0.39550(12) 0.0436(6) Uani 1 1 d . . .
N1 N 1.07401(14) 0.55253(12) 0.29076(11) 0.0250(5) Uani 1 1 d . . .
C1 C 1.12715(18) 0.52529(16) 0.25687(13) 0.0299(6) Uani 1 1 d . . .
H1A H 1.1323 0.5479 0.2180 0.036 Uiso 1 1 calc R . .
C2 C 1.17389(18) 0.46536(17) 0.27775(14) 0.0316(6) Uani 1 1 d . . .
H2 H 1.2108 0.4479 0.2534 0.038 Uiso 1 1 calc R . .
C3 C 1.16674(18) 0.43054(16) 0.33476(14) 0.0306(6) Uani 1 1 d . . .
C4 C 1.11261(19) 0.46020(17) 0.36984(14) 0.0326(7) Uani 1 1 d . . .
H4 H 1.1071 0.4391 0.4093 0.039 Uiso 1 1 calc R . .
C5 C 1.06721(18) 0.52053(16) 0.34659(14) 0.0293(6) Uani 1 1 d . . .
H5 H 1.0306 0.5397 0.3705 0.035 Uiso 1 1 calc R . .
C6 C 1.2145(2) 0.36459(16) 0.35487(16) 0.0340(7) Uani 1 1 d . . .
H6 H 1.2603 0.3573 0.3367 0.041 Uiso 1 1 calc R . .
C7 C 1.19922(19) 0.31435(17) 0.39605(15) 0.0362(7) Uani 1 1 d . . .
H7 H 1.1543 0.3194 0.4157 0.043 Uiso 1 1 calc R . .
C8 C 1.2529(2) 0.25008(16) 0.41117(15) 0.0339(7) Uani 1 1 d . . .
C9 C 0.90230(16) 0.81023(16) 0.22646(14) 0.0270(6) Uani 1 1 d . . .
C10 C 0.91318(17) 0.83091(17) 0.29304(14) 0.0303(6) Uani 1 1 d . . .
H10 H 0.9214 0.7969 0.3302 0.036 Uiso 1 1 calc R . .
C11 C 0.9100(2) 0.90850(17) 0.29597(16) 0.0366(7) Uani 1 1 d . . .
H11 H 0.9175 0.9382 0.3358 0.044 Uiso 1 1 calc R . .
C12 C 0.8965(2) 0.93653(17) 0.23282(16) 0.0378(7) Uani 1 1 d . . .
H12 H 0.8935 0.9892 0.2210 0.045 Uiso 1 1 calc R . .
C13 C 0.89205(19) 0.87673(17) 0.18903(15) 0.0330(7) Uani 1 1 d . . .
H13 H 0.8833 0.8802 0.1416 0.040 Uiso 1 1 calc R . .
C1A C 0.91934(18) 0.72919(16) 0.11310(13) 0.0283(6) Uani 1 1 d . . .
C2A C 0.8589(2) 0.76327(17) 0.06898(15) 0.0355(7) Uani 1 1 d . . .
H2A H 0.8118 0.7792 0.0819 0.043 Uiso 1 1 calc R . .
C3A C 0.8687(2) 0.7734(2) 0.00656(16) 0.0468(9) Uani 1 1 d . . .
H3A H 0.8285 0.7968 -0.0231 0.056 Uiso 1 1 calc R . .
C4A C 0.9377(3) 0.7493(2) -0.01279(17) 0.0521(10) Uani 1 1 d . . .
H4A H 0.9442 0.7568 -0.0554 0.063 Uiso 1 1 calc R . .
C5A C 0.9970(2) 0.7144(2) 0.02986(15) 0.0435(8) Uani 1 1 d . . .
H5A H 1.0433 0.6975 0.0163 0.052 Uiso 1 1 calc R . .
C6A C 0.98788(19) 0.70425(17) 0.09278(14) 0.0327(7) Uani 1 1 d . . .
H6A H 1.0282 0.6804 0.1220 0.039 Uiso 1 1 calc R . .
C1B C 0.80910(17) 0.68037(16) 0.19306(14) 0.0296(6) Uani 1 1 d . . .
C2B C 0.77536(19) 0.6859(2) 0.24756(16) 0.0391(7) Uani 1 1 d . . .
H2B H 0.8015 0.7130 0.2832 0.047 Uiso 1 1 calc R . .
C3B C 0.7032(2) 0.6517(2) 0.2497(2) 0.0520(10) Uani 1 1 d . . .
H3B H 0.6806 0.6552 0.2868 0.062 Uiso 1 1 calc R . .
C4B C 0.6646(2) 0.6126(2) 0.1972(2) 0.0536(10) Uani 1 1 d . . .
H4B H 0.6154 0.5898 0.1987 0.064 Uiso 1 1 calc R . .
C5B C 0.6971(2) 0.6065(2) 0.14280(18) 0.0476(9) Uani 1 1 d . . .
H5B H 0.6702 0.5799 0.1072 0.057 Uiso 1 1 calc R . .
C6B C 0.7703(2) 0.64005(17) 0.14042(16) 0.0375(7) Uani 1 1 d . . .
H6B H 0.7933 0.6355 0.1035 0.045 Uiso 1 1 calc R . .
C1S C 0.3897(2) 0.5489(2) 0.04451(19) 0.0547(10) Uani 1 1 d . . .
H1S H 0.3368 0.5517 0.0575 0.066 Uiso 1 1 calc R . .
Cl1A Cl 0.38682(8) 0.60117(8) -0.02505(6) 0.0810(4) Uani 1 1 d . . .
Cl1B Cl 0.46176(10) 0.58410(11) 0.10613(7) 0.1088(6) Uani 1 1 d . . .
Cl1C Cl 0.41093(9) 0.45698(8) 0.03096(7) 0.0853(4) Uani 1 1 d . . .
C2S C 0.5311(5) 0.7754(5) 0.2594(5) 0.079(3) Uani 0.50 1 d PD A -1
H2S H 0.5823 0.7601 0.2865 0.095 Uiso 0.50 1 calc PR A -1
Cl2 Cl 0.5488(7) 0.8338(7) 0.2044(5) 0.201(5) Uani 0.50 1 d PD A -1
Cl3 Cl 0.4833(2) 0.69922(19) 0.2206(3) 0.165(3) Uani 0.50 1 d PD A -1
Cl4 Cl 0.4697(5) 0.8194(5) 0.3082(4) 0.126(2) Uani 0.50 1 d PD A -1
S1 S 1.32853(5) 0.03656(5) 0.41749(4) 0.03526(17) Uani 1 1 d . . .
O3 O 1.25852(16) 0.02573(17) 0.36965(13) 0.0610(7) Uani 1 1 d . . .
O4 O 1.31519(17) 0.07856(13) 0.47216(11) 0.0494(6) Uani 1 1 d . . .
O5 O 1.39858(16) 0.05625(17) 0.39371(12) 0.0573(7) Uani 1 1 d . . .
C14 C 1.3502(3) -0.0544(2) 0.4510(2) 0.0678(13) Uani 1 1 d . . .
F1 F 1.2921(3) -0.07991(17) 0.47693(19) 0.1207(13) Uani 1 1 d . . .
F2 F 1.3634(3) -0.10030(16) 0.40659(15) 0.1223(15) Uani 1 1 d . . .
F3 F 1.4136(2) -0.05443(18) 0.49686(14) 0.1081(13) 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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
N1 Pt1 N1 83.19(13) 2_755 . ?
N1 Pt1 P1 171.26(6) 2_755 2_755 ?
N1 Pt1 P1 88.24(7) . 2_755 ?
N1 Pt1 P1 88.24(7) 2_755 . ?
N1 Pt1 P1 171.26(6) . . ?
P1 Pt1 P1 100.36(4) 2_755 . ?
C9 Fe1 C9 110.00(16) 2_755 . ?
C9 Fe1 C10 107.94(12) 2_755 . ?
C9 Fe1 C10 41.75(12) . . ?
C9 Fe1 C10 41.75(12) 2_755 2_755 ?
C9 Fe1 C10 107.94(12) . 2_755 ?
C10 Fe1 C10 135.10(18) . 2_755 ?
C9 Fe1 C13 141.29(12) 2_755 . ?
C9 Fe1 C13 41.68(11) . . ?
C10 Fe1 C13 69.55(13) . . ?
C10 Fe1 C13 111.81(12) 2_755 . ?
C9 Fe1 C13 41.67(11) 2_755 2_755 ?
C9 Fe1 C13 141.28(12) . 2_755 ?
C10 Fe1 C13 111.81(12) . 2_755 ?
C10 Fe1 C13 69.56(13) 2_755 2_755 ?
C13 Fe1 C13 176.67(17) . 2_755 ?
C9 Fe1 C11 68.99(12) 2_755 2_755 ?
C9 Fe1 C11 135.49(12) . 2_755 ?
C10 Fe1 C11 175.52(13) . 2_755 ?
C10 Fe1 C11 40.47(13) 2_755 2_755 ?
C13 Fe1 C11 110.59(13) . 2_755 ?
C13 Fe1 C11 68.31(13) 2_755 2_755 ?
C9 Fe1 C11 135.49(12) 2_755 . ?
C9 Fe1 C11 68.99(12) . . ?
C10 Fe1 C11 40.47(13) . . ?
C10 Fe1 C11 175.52(13) 2_755 . ?
C13 Fe1 C11 68.30(13) . . ?
C13 Fe1 C11 110.59(13) 2_755 . ?
C11 Fe1 C11 143.98(18) 2_755 . ?
C9 Fe1 C12 68.75(12) 2_755 2_755 ?
C9 Fe1 C12 175.30(12) . 2_755 ?
C10 Fe1 C12 142.85(12) . 2_755 ?
C10 Fe1 C12 67.99(13) 2_755 2_755 ?
C13 Fe1 C12 136.79(13) . 2_755 ?
C13 Fe1 C12 40.45(12) 2_755 2_755 ?
C11 Fe1 C12 39.84(13) 2_755 2_755 ?
C11 Fe1 C12 115.21(13) . 2_755 ?
C9 Fe1 C12 175.30(12) 2_755 . ?
C9 Fe1 C12 68.75(12) . . ?
C10 Fe1 C12 67.99(13) . . ?
C10 Fe1 C12 142.85(12) 2_755 . ?
C13 Fe1 C12 40.44(12) . . ?
C13 Fe1 C12 136.79(13) 2_755 . ?
C11 Fe1 C12 115.21(13) 2_755 . ?
C11 Fe1 C12 39.84(13) . . ?
C12 Fe1 C12 112.87(19) 2_755 . ?
C9 P1 C1A 105.83(14) . . ?
C9 P1 C1B 104.47(14) . . ?
C1A P1 C1B 105.61(14) . . ?
C9 P1 Pt1 119.62(9) . . ?
C1A P1 Pt1 111.86(10) . . ?
C1B P1 Pt1 108.40(9) . . ?
C5 N1 C1 119.1(2) . . ?
C5 N1 Pt1 122.97(19) . . ?
C1 N1 Pt1 117.82(18) . . ?
N1 C1 C2 121.7(3) . . ?
C1 C2 C3 120.2(3) . . ?
C2 C3 C4 117.4(3) . . ?
C2 C3 C6 119.5(3) . . ?
C4 C3 C6 123.1(3) . . ?
C5 C4 C3 119.9(3) . . ?
N1 C5 C4 121.7(3) . . ?
C7 C6 C3 126.3(3) . . ?
C6 C7 C8 120.0(3) . . ?
O2 C8 O1 123.8(3) . . ?
O2 C8 C7 124.3(3) . . ?
O1 C8 C7 111.9(3) . . ?
C10 C9 C13 107.5(3) . . ?
C10 C9 P1 126.1(2) . . ?
C13 C9 P1 126.2(2) . . ?
C10 C9 Fe1 69.93(16) . . ?
C13 C9 Fe1 70.38(17) . . ?
P1 C9 Fe1 121.29(15) . . ?
C11 C10 C9 107.8(3) . . ?
C11 C10 Fe1 71.05(17) . . ?
C9 C10 Fe1 68.32(16) . . ?
C12 C11 C10 108.7(3) . . ?
C12 C11 Fe1 70.63(18) . . ?
C10 C11 Fe1 68.49(16) . . ?
C11 C12 C13 108.7(3) . . ?
C11 C12 Fe1 69.53(18) . . ?
C13 C12 Fe1 68.39(18) . . ?
C12 C13 C9 107.3(3) . . ?
C12 C13 Fe1 71.17(19) . . ?
C9 C13 Fe1 67.94(16) . . ?
C6A C1A C2A 119.4(3) . . ?
C6A C1A P1 120.5(2) . . ?
C2A C1A P1 120.1(2) . . ?
C3A C2A C1A 119.8(3) . . ?
C2A C3A C4A 120.2(3) . . ?
C5A C4A C3A 120.6(3) . . ?
C4A C5A C6A 119.6(4) . . ?
C5A C6A C1A 120.3(3) . . ?
C2B C1B C6B 119.8(3) . . ?
C2B C1B P1 118.1(2) . . ?
C6B C1B P1 121.8(2) . . ?
C3B C2B C1B 120.1(3) . . ?
C4B C3B C2B 119.9(4) . . ?
C5B C4B C3B 120.8(3) . . ?
C4B C5B C6B 119.8(3) . . ?
C1B C6B C5B 119.6(3) . . ?
Cl1B C1S Cl1C 109.8(2) . . ?
Cl1B C1S Cl1A 109.7(2) . . ?
Cl1C C1S Cl1A 110.9(2) . . ?
Cl2 C2S Cl3 108.3(7) . . ?
Cl2 C2S Cl4 108.9(7) . . ?
Cl3 C2S Cl4 111.1(6) . . ?
O5 S1 O3 115.25(17) . . ?
O5 S1 O4 114.75(17) . . ?
O3 S1 O4 114.14(17) . . ?
O5 S1 C14 104.3(2) . . ?
O3 S1 C14 103.5(2) . . ?
O4 S1 C14 102.73(17) . . ?
F1 C14 F2 108.7(5) . . ?
F1 C14 F3 105.8(4) . . ?
F2 C14 F3 107.7(4) . . ?
F1 C14 S1 112.1(4) . . ?
F2 C14 S1 110.5(3) . . ?
F3 C14 S1 111.8(4) . . ?
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
Pt1 N1 2.090(2) 2_755 ?
Pt1 N1 2.090(2) . ?
Pt1 P1 2.2790(7) 2_755 ?
Pt1 P1 2.2790(7) . ?
Fe1 C9 2.006(3) 2_755 ?
Fe1 C9 2.007(3) . ?
Fe1 C10 2.028(3) . ?
Fe1 C10 2.028(3) 2_755 ?
Fe1 C13 2.039(3) . ?
Fe1 C13 2.039(3) 2_755 ?
Fe1 C11 2.062(3) 2_755 ?
Fe1 C11 2.062(3) . ?
Fe1 C12 2.076(3) 2_755 ?
Fe1 C12 2.076(3) . ?
P1 C9 1.799(3) . ?
P1 C1A 1.809(3) . ?
P1 C1B 1.820(3) . ?
O1 C8 1.327(4) . ?
O2 C8 1.200(4) . ?
N1 C5 1.343(4) . ?
N1 C1 1.349(4) . ?
C1 C2 1.374(4) . ?
C2 C3 1.389(4) . ?
C3 C4 1.395(4) . ?
C3 C6 1.467(4) . ?
C4 C5 1.379(4) . ?
C6 C7 1.322(4) . ?
C7 C8 1.482(4) . ?
C9 C10 1.438(4) . ?
C9 C13 1.440(4) . ?
C10 C11 1.415(5) . ?
C11 C12 1.410(5) . ?
C12 C13 1.423(4) . ?
C1A C6A 1.392(4) . ?
C1A C2A 1.399(4) . ?
C2A C3A 1.376(5) . ?
C3A C4A 1.385(6) . ?
C4A C5A 1.377(6) . ?
C5A C6A 1.382(4) . ?
C1B C2B 1.385(4) . ?
C1B C6B 1.394(4) . ?
C2B C3B 1.385(5) . ?
C3B C4B 1.379(6) . ?
C4B C5B 1.374(6) . ?
C5B C6B 1.395(5) . ?
C1S Cl1B 1.738(4) . ?
C1S Cl1C 1.746(5) . ?
C1S Cl1A 1.747(4) . ?
C2S Cl2 1.645(12) . ?
C2S Cl3 1.734(9) . ?
C2S Cl4 1.789(11) . ?
S1 O5 1.423(3) . ?
S1 O3 1.426(3) . ?
S1 O4 1.440(2) . ?
S1 C14 1.811(4) . ?
C14 F1 1.301(6) . ?
C14 F2 1.310(5) . ?
C14 F3 1.310(6) . ?
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
O1 H1 S1 0.83 2.79 3.571(3) 156.7 .
O1 H1 O4 0.83 1.89 2.712(3) 173.2 .
