#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:55:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179431 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/28/4332808.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332808
loop_
_publ_author_name
'Eisler, Dana J.'
'Puddephatt, Richard J.'
_publ_section_title
;
 Structure and Dynamics of Tetrakis(thiophosphinato)resorcinarene
 Complexes of Silver(I), Gold(I), and Palladium(II)
;
_journal_issue                   18
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7295
_journal_page_last               7305
_journal_paper_doi               10.1021/ic060865z
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C145 H126 Cl10 O17 P4 S4'
_chemical_formula_weight         2747.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.460(7)
_cell_length_b                   17.535(4)
_cell_length_c                   24.043(5)
_cell_measurement_temperature    150(2)
_cell_volume                     14107(5)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phiω 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  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            187990
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_T_max  0.9542
_exptl_absorpt_correction_T_min  0.8680
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             5704
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         12016
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1379P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2116
_refine_ls_wR_factor_ref         0.2447
_reflns_number_gt                6968
_reflns_number_total             12016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060865zsup1.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        14106(6)
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4332808
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.70585(3) -0.85711(7) -0.34387(5) 0.0283(3) Uani 1 1 d . . .
P2 P 0.69841(3) -0.79538(7) -0.11294(5) 0.0265(3) Uani 1 1 d . . .
S1 S 0.72059(4) -0.95699(8) -0.31831(6) 0.0481(4) Uani 1 1 d . . .
S2 S 0.71242(4) -0.69549(7) -0.14012(5) 0.0378(3) Uani 1 1 d . . .
O1 O 0.66059(8) -0.83087(16) -0.33168(11) 0.0259(7) Uani 1 1 d . . .
O2 O 0.65426(8) -0.82522(17) -0.12943(11) 0.0270(7) Uani 1 1 d . . .
O3 O 0.58129(9) -0.70580(17) -0.34837(13) 0.0341(8) Uani 1 1 d . . .
O4 O 0.56480(11) -0.67252(19) -0.25997(15) 0.0440(9) Uani 1 1 d . . .
O5 O 0.62644(9) -0.65422(18) -0.29684(15) 0.0413(9) Uani 1 1 d . . .
O6 O 0.44130(9) -0.68260(18) -0.38742(13) 0.0353(8) Uani 1 1 d . . .
O7 O 0.45159(11) -0.7116(2) -0.47823(15) 0.0536(10) Uani 1 1 d . . .
O8 O 0.40512(11) -0.6276(2) -0.45038(15) 0.0502(10) Uani 1 1 d D . .
C1A C 0.64010(12) -0.8372(2) -0.28106(17) 0.0234(10) Uani 1 1 d . . .
C2A C 0.59942(13) -0.8502(2) -0.28424(17) 0.0239(10) Uani 1 1 d . . .
C3A C 0.57784(12) -0.8498(2) -0.23453(17) 0.0239(10) Uani 1 1 d . . .
H3AA H 0.5497 -0.8571 -0.2360 0.029 Uiso 1 1 calc R . .
C4A C 0.59585(12) -0.8391(2) -0.18285(17) 0.0232(10) Uani 1 1 d . . .
C5A C 0.63729(13) -0.8300(2) -0.18233(17) 0.0223(10) Uani 1 1 d . . .
C6A C 0.65952(13) -0.8276(2) -0.23021(17) 0.0252(10) Uani 1 1 d . . .
H6AA H 0.6876 -0.8196 -0.2288 0.030 Uiso 1 1 calc R . .
C7A C 0.57814(12) -0.8669(2) -0.33910(17) 0.0247(10) Uani 1 1 d . . .
H7AA H 0.5971 -0.8522 -0.3694 0.030 Uiso 1 1 calc R . .
C8A C 0.57031(13) -0.9521(3) -0.34577(19) 0.0294(11) Uani 1 1 d . . .
H8AA H 0.5557 -0.9607 -0.3811 0.035 Uiso 1 1 calc R . .
H8AB H 0.5529 -0.9695 -0.3150 0.035 Uiso 1 1 calc R . .
C9A C 0.60833(13) -1.0003(3) -0.3460(2) 0.0359(12) Uani 1 1 d . . .
H9AA H 0.6253 -0.9850 -0.3778 0.043 Uiso 1 1 calc R . .
H9AB H 0.6236 -0.9906 -0.3114 0.043 Uiso 1 1 calc R . .
C1I C 0.59886(10) -1.08519(14) -0.35023(14) 0.0346(12) Uani 1 1 d G . .
C2I C 0.60847(13) -1.1334(2) -0.30632(13) 0.0622(18) Uani 1 1 d G . .
H2IA H 0.6211 -1.1135 -0.2740 0.075 Uiso 1 1 calc R . .
C3I C 0.59963(15) -1.21070(19) -0.30964(16) 0.093(3) Uani 1 1 d G . .
H3IA H 0.6062 -1.2436 -0.2796 0.111 Uiso 1 1 calc R . .
C4I C 0.58117(14) -1.23982(14) -0.35688(19) 0.077(2) Uani 1 1 d G . .
H4IA H 0.5751 -1.2927 -0.3592 0.093 Uiso 1 1 calc R . .
C5I C 0.57156(12) -1.1916(2) -0.40079(15) 0.0628(17) Uani 1 1 d G . .
H5IA H 0.5589 -1.2115 -0.4331 0.075 Uiso 1 1 calc R . .
C6I C 0.58040(11) -1.11432(18) -0.39747(12) 0.0482(14) Uani 1 1 d G . .
H6IA H 0.5738 -1.0814 -0.4275 0.058 Uiso 1 1 calc R . .
C1C C 0.70486(9) -0.84461(18) -0.41868(9) 0.0315(11) Uani 1 1 d G . .
C2C C 0.72109(10) -0.90110(16) -0.45235(14) 0.0485(14) Uani 1 1 d G . .
H2CA H 0.7322 -0.9457 -0.4361 0.058 Uiso 1 1 calc R . .
C3C C 0.72107(11) -0.8924(2) -0.50981(13) 0.0657(18) Uani 1 1 d G . .
H3CA H 0.7322 -0.9310 -0.5328 0.079 Uiso 1 1 calc R . .
C4C C 0.70480(11) -0.8271(2) -0.53360(9) 0.0556(16) Uani 1 1 d G . .
H4CA H 0.7048 -0.8211 -0.5729 0.067 Uiso 1 1 calc R . .
C5C C 0.68856(10) -0.77062(18) -0.49993(13) 0.0497(14) Uani 1 1 d G . .
H5CA H 0.6774 -0.7260 -0.5162 0.060 Uiso 1 1 calc R . .
C6C C 0.68859(10) -0.77936(16) -0.44247(12) 0.0425(13) Uani 1 1 d G . .
H6CA H 0.6775 -0.7408 -0.4195 0.051 Uiso 1 1 calc R . .
C1D C 0.73573(8) -0.78053(15) -0.31490(13) 0.0313(11) Uani 1 1 d G . .
C2D C 0.72262(8) -0.70547(17) -0.31837(13) 0.0398(12) Uani 1 1 d G . .
H2DA H 0.6978 -0.6942 -0.3357 0.048 Uiso 1 1 calc R . .
C3D C 0.74580(11) -0.64696(14) -0.29645(15) 0.0518(15) Uani 1 1 d G . .
H3DA H 0.7368 -0.5957 -0.2988 0.062 Uiso 1 1 calc R . .
C4D C 0.78210(10) -0.6635(2) -0.27105(14) 0.0568(17) Uani 1 1 d G . .
H4DA H 0.7979 -0.6235 -0.2561 0.068 Uiso 1 1 calc R . .
C5D C 0.79521(8) -0.7386(2) -0.26758(14) 0.0591(17) Uani 1 1 d G . .
H5DA H 0.8200 -0.7499 -0.2502 0.071 Uiso 1 1 calc R . .
C6D C 0.77203(9) -0.79709(17) -0.28950(14) 0.0438(13) Uani 1 1 d G . .
H6DA H 0.7810 -0.8484 -0.2871 0.053 Uiso 1 1 calc R . .
C1E C 0.69425(10) -0.80318(18) -0.03825(9) 0.0311(11) Uani 1 1 d G . .
C2E C 0.68934(11) -0.87388(15) -0.01301(12) 0.0519(15) Uani 1 1 d G . .
H2EA H 0.6879 -0.9187 -0.0351 0.062 Uiso 1 1 calc R . .
C3E C 0.68655(12) -0.87899(18) 0.04455(13) 0.0630(17) Uani 1 1 d G . .
H3EA H 0.6832 -0.9273 0.0618 0.076 Uiso 1 1 calc R . .
C4E C 0.68869(11) -0.8134(2) 0.07688(9) 0.0586(17) Uani 1 1 d G . .
H4EA H 0.6868 -0.8169 0.1162 0.070 Uiso 1 1 calc R . .
C5E C 0.69360(11) -0.74270(19) 0.05164(13) 0.0591(16) Uani 1 1 d G . .
H5EA H 0.6951 -0.6979 0.0737 0.071 Uiso 1 1 calc R . .
C6E C 0.69638(11) -0.73759(15) -0.00592(13) 0.0458(14) Uani 1 1 d G . .
H6EA H 0.6997 -0.6893 -0.0232 0.055 Uiso 1 1 calc R . .
C1F C 0.73109(8) -0.87088(15) -0.13595(13) 0.0297(11) Uani 1 1 d G . .
C2F C 0.71695(7) -0.94511(17) -0.14088(14) 0.0350(12) Uani 1 1 d G . .
H2FA H 0.6896 -0.9560 -0.1336 0.042 Uiso 1 1 calc R . .
C3F C 0.74278(10) -1.00340(14) -0.15647(14) 0.0440(13) Uani 1 1 d G . .
H3FA H 0.7331 -1.0541 -0.1598 0.053 Uiso 1 1 calc R . .
C4F C 0.78275(9) -0.98746(18) -0.16712(15) 0.0533(15) Uani 1 1 d G . .
H4FA H 0.8004 -1.0273 -0.1778 0.064 Uiso 1 1 calc R . .
C5F C 0.79689(7) -0.9132(2) -0.16219(16) 0.0550(16) Uani 1 1 d G . .
H5FA H 0.8242 -0.9023 -0.1695 0.066 Uiso 1 1 calc R . .
C6F C 0.77106(9) -0.85494(15) -0.14660(14) 0.0406(13) Uani 1 1 d G . .
H6FA H 0.7807 -0.8042 -0.1432 0.049 Uiso 1 1 calc R . .
C1B C 0.54285(13) -0.7404(3) -0.35331(18) 0.0275(10) Uani 1 1 d . . .
C2B C 0.54043(13) -0.8188(2) -0.34752(16) 0.0247(10) Uani 1 1 d . . .
C3B C 0.50239(12) -0.8502(2) -0.35325(16) 0.0226(10) Uani 1 1 d . . .
H3BA H 0.4994 -0.9036 -0.3482 0.027 Uiso 1 1 calc R . .
C4B C 0.46853(13) -0.8073(3) -0.36592(16) 0.0265(10) Uani 1 1 d . . .
C5B C 0.47423(13) -0.7297(3) -0.37329(18) 0.0297(11) Uani 1 1 d . . .
C6B C 0.51068(13) -0.6952(3) -0.36670(19) 0.0321(11) Uani 1 1 d . . .
H6BA H 0.5136 -0.6417 -0.3712 0.039 Uiso 1 1 calc R . .
C7B C 0.57256(12) -0.8434(3) -0.12885(17) 0.0255(10) Uani 1 1 d . . .
H7BA H 0.5877 -0.8125 -0.1009 0.031 Uiso 1 1 calc R . .
C8B C 0.57299(13) -0.9258(3) -0.10813(17) 0.0279(11) Uani 1 1 d . . .
H8BA H 0.6010 -0.9440 -0.1072 0.033 Uiso 1 1 calc R . .
H8BB H 0.5582 -0.9579 -0.1350 0.033 Uiso 1 1 calc R . .
C9B C 0.55451(15) -0.9367(3) -0.05020(19) 0.0377(12) Uani 1 1 d . . .
H9BA H 0.5665 -0.8995 -0.0241 0.045 Uiso 1 1 calc R . .
H9BB H 0.5255 -0.9263 -0.0522 0.045 Uiso 1 1 calc R . .
C1J C 0.56099(10) -1.01562(16) -0.02836(13) 0.0364(12) Uani 1 1 d G . .
C2J C 0.59692(9) -1.0337(2) -0.00251(14) 0.0451(14) Uani 1 1 d G . .
H2JA H 0.6170 -0.9958 0.0017 0.054 Uiso 1 1 calc R . .
C3J C 0.60348(10) -1.1071(2) 0.01718(13) 0.0565(17) Uani 1 1 d G . .
H3JA H 0.6280 -1.1195 0.0348 0.068 Uiso 1 1 calc R . .
C4J C 0.57410(13) -1.16256(16) 0.01103(14) 0.0592(18) Uani 1 1 d G . .
H4JA H 0.5786 -1.2128 0.0245 0.071 Uiso 1 1 calc R . .
C5J C 0.53816(11) -1.14450(18) -0.01482(15) 0.0605(17) Uani 1 1 d G . .
H5JA H 0.5181 -1.1824 -0.0190 0.073 Uiso 1 1 calc R . .
C6J C 0.53161(8) -1.0710(2) -0.03451(14) 0.0461(14) Uani 1 1 d G . .
H6JA H 0.5070 -1.0587 -0.0522 0.055 Uiso 1 1 calc R . .
C1G C 0.62558(10) -0.54256(15) -0.23575(15) 0.0399(13) Uani 1 1 d G . .
C2G C 0.63543(11) -0.4891(2) -0.27618(13) 0.0569(16) Uani 1 1 d G . .
H2GA H 0.6510 -0.5038 -0.3074 0.068 Uiso 1 1 calc R . .
C3G C 0.62244(13) -0.41415(18) -0.27093(17) 0.069(2) Uani 1 1 d G . .
H3GA H 0.6292 -0.3776 -0.2986 0.083 Uiso 1 1 calc R . .
C4G C 0.59961(12) -0.39265(17) -0.2252(2) 0.070(2) Uani 1 1 d G . .
H4GA H 0.5907 -0.3414 -0.2217 0.084 Uiso 1 1 calc R . .
C5G C 0.58976(11) -0.4461(3) -0.18482(17) 0.0701(19) Uani 1 1 d G . .
H5GA H 0.5742 -0.4314 -0.1536 0.084 Uiso 1 1 calc R . .
C6G C 0.60275(11) -0.5211(2) -0.19007(14) 0.0598(17) Uani 1 1 d G . .
H6GA H 0.5960 -0.5576 -0.1624 0.072 Uiso 1 1 calc R . .
C7G C 0.63914(16) -0.6233(3) -0.2433(2) 0.0497(15) Uani 1 1 d . . .
H7GA H 0.6687 -0.6254 -0.2408 0.060 Uiso 1 1 calc R . .
H7GB H 0.6280 -0.6551 -0.2130 0.060 Uiso 1 1 calc R . .
C8G C 0.58863(16) -0.6762(3) -0.2969(2) 0.0362(12) Uani 1 1 d . . .
C7HA C 0.3964(3) -0.6118(5) -0.5095(3) 0.037(3) Uiso 0.65 1 d PD A 1
H7HA H 0.3854 -0.6580 -0.5274 0.044 Uiso 0.65 1 calc PR A 1
H7HB H 0.4213 -0.5975 -0.5291 0.044 Uiso 0.65 1 calc PR A 1
C1HA C 0.3672(3) -0.5487(5) -0.5133(3) 0.041(3) Uiso 0.65 1 d PD A 1
C2HA C 0.33900(17) -0.5325(3) -0.4727(2) 0.0603(16) Uiso 0.65 1 d PD A 1
H2HA H 0.3394 -0.5602 -0.4387 0.072 Uiso 0.65 1 calc PR A 1
C3HA C 0.30967(17) -0.4756(3) -0.4809(2) 0.0587(16) Uiso 0.65 1 d PD A 1
H3HA H 0.2907 -0.4642 -0.4527 0.070 Uiso 0.65 1 calc PR A 1
C4HA C 0.3093(3) -0.4370(6) -0.5309(3) 0.055(3) Uiso 0.65 1 d PD A 1
H4HA H 0.2887 -0.4009 -0.5375 0.065 Uiso 0.65 1 calc PR A 1
C5HA C 0.3375(3) -0.4487(6) -0.5714(4) 0.069(3) Uiso 0.65 1 d PD A 1
H5HA H 0.3380 -0.4184 -0.6041 0.083 Uiso 0.65 1 calc PR A 1
C6HA C 0.3664(3) -0.5088(5) -0.5625(3) 0.057(3) Uiso 0.65 1 d PD A 1
H6HA H 0.3851 -0.5207 -0.5910 0.068 Uiso 0.65 1 calc PR A 1
C7HB C 0.3867(6) -0.6306(12) -0.5061(6) 0.060(7) Uiso 0.35 1 d PD A 2
H7HC H 0.3718 -0.6790 -0.5102 0.072 Uiso 0.35 1 calc PR A 2
H7HD H 0.4079 -0.6296 -0.5347 0.072 Uiso 0.35 1 calc PR A 2
C1HB C 0.3591(4) -0.5658(8) -0.5154(5) 0.039(6) Uiso 0.35 1 d PD A 2
C2HB C 0.33900(17) -0.5325(3) -0.4727(2) 0.0603(16) Uiso 0.35 1 d PD A 2
H2HB H 0.3449 -0.5482 -0.4358 0.072 Uiso 0.35 1 calc PR A 2
C3HB C 0.30967(17) -0.4756(3) -0.4809(2) 0.0587(16) Uiso 0.35 1 d PD A 2
H3HB H 0.2976 -0.4522 -0.4494 0.070 Uiso 0.35 1 calc PR A 2
C4HB C 0.2983(6) -0.4535(12) -0.5325(5) 0.073(8) Uiso 0.35 1 d PD A 2
H4HB H 0.2761 -0.4204 -0.5378 0.087 Uiso 0.35 1 calc PR A 2
C5HB C 0.3201(5) -0.4808(9) -0.5776(5) 0.065(5) Uiso 0.35 1 d PD A 2
H5HB H 0.3156 -0.4609 -0.6138 0.078 Uiso 0.35 1 calc PR A 2
C6HB C 0.3501(5) -0.5405(10) -0.5687(5) 0.069(6) Uiso 0.35 1 d PD A 2
H6HB H 0.3634 -0.5622 -0.5998 0.083 Uiso 0.35 1 calc PR A 2
C8H C 0.43501(15) -0.6775(3) -0.4434(2) 0.0363(12) Uani 1 1 d . A .
C10 C 0.6136(2) -0.1519(4) -0.1251(3) 0.075(2) Uani 1 1 d . . .
H10A H 0.5855 -0.1452 -0.1371 0.090 Uiso 1 1 calc R . .
H10B H 0.6149 -0.1410 -0.0847 0.090 Uiso 1 1 calc R . .
Cl10 Cl 0.62757(7) -0.24536(11) -0.13626(9) 0.0959(7) Uani 1 1 d . . .
Cl11 Cl 0.64326(5) -0.08750(11) -0.15999(7) 0.0788(5) Uani 1 1 d . . .
C20 C 0.5000 -0.4494(7) 0.2500 0.114(4) Uani 1 2 d S . .
H20A H 0.4782 -0.4163 0.2362 0.137 Uiso 0.50 1 calc PR . .
H20B H 0.5218 -0.4163 0.2638 0.137 Uiso 0.50 1 calc PR . .
Cl20 Cl 0.51804(7) -0.50841(15) 0.19452(12) 0.1259(9) Uani 1 1 d . . .
C30 C 0.5000 -0.8706(7) 0.2500 0.157(7) Uani 1 2 d S . .
H30A H 0.4810 -0.8376 0.2704 0.189 Uiso 0.50 1 calc PR . .
H30B H 0.5190 -0.8376 0.2296 0.189 Uiso 0.50 1 calc PR . .
Cl30 Cl 0.47408(8) -0.9301(2) 0.20329(13) 0.1613(13) Uani 1 1 d . . .
C40A C 0.4700(5) -0.5705(11) 0.0431(7) 0.147(8) Uiso 0.25 1 d PD B 1
H40A H 0.4620 -0.5319 0.0711 0.177 Uiso 0.25 1 calc PR B 1
H40B H 0.4892 -0.6069 0.0597 0.177 Uiso 0.25 1 calc PR B 1
Cl40 Cl 0.4870(4) -0.5317(7) -0.0145(5) 0.155(4) Uiso 0.25 1 d PD . 1
Cl41 Cl 0.4292(3) -0.6159(5) 0.0131(4) 0.227(4) Uiso 0.25 1 d PD B 1
C40B C 0.4700(5) -0.5705(11) 0.0431(7) 0.147(8) Uiso 0.25 1 d PD C 2
H40C H 0.4904 -0.5555 0.0154 0.177 Uiso 0.25 1 calc PR C 2
H40D H 0.4622 -0.5257 0.0657 0.177 Uiso 0.25 1 calc PR C 2
Cl43 Cl 0.4292(3) -0.6159(5) 0.0131(4) 0.227(4) Uiso 0.25 1 d PD C 2
Cl42 Cl 0.4851(5) -0.6466(10) 0.0834(7) 0.219(7) Uiso 0.25 1 d PD C 2
O50 O 0.4827(6) -0.7307(11) 0.1885(8) 0.196(7) Uiso 0.50 1 d P . .
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'
P P 0.1023 0.0942 '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'
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
O1 P1 C1C 97.41(15) . .
O1 P1 C1D 103.72(15) . .
C1C P1 C1D 107.56(15) . .
O1 P1 S1 116.36(12) . .
C1C P1 S1 115.63(12) . .
C1D P1 S1 114.25(12) . .
O2 P2 C1F 103.96(15) . .
O2 P2 C1E 98.57(15) . .
C1F P2 C1E 107.22(15) . .
O2 P2 S2 115.67(12) . .
C1F P2 S2 114.55(12) . .
C1E P2 S2 115.12(12) . .
C1A O1 P1 126.6(3) . .
C5A O2 P2 127.9(3) . .
C8G O3 C1B 113.6(4) . .
C8G O5 C7G 112.8(4) . .
C8H O6 C5B 113.2(4) . .
C8H O8 C7HB 113.8(7) . .
C8H O8 C7HA 113.1(5) . .
C7HB O8 C7HA 18.3(10) . .
C2A C1A C6A 121.8(4) . .
C2A C1A O1 116.5(4) . .
C6A C1A O1 121.6(4) . .
C1A C2A C3A 117.5(4) . .
C1A C2A C7A 122.6(4) . .
C3A C2A C7A 119.9(4) . .
C4A C3A C2A 122.7(4) . .
C3A C4A C5A 116.9(4) . .
C3A C4A C7B 122.3(4) . .
C5A C4A C7B 120.6(4) . .
C6A C5A O2 122.9(4) . .
C6A C5A C4A 122.3(4) . .
O2 C5A C4A 114.8(3) . .
C5A C6A C1A 118.7(4) . .
C8A C7A C2A 111.0(4) . .
C8A C7A C2B 112.5(3) . .
C2A C7A C2B 113.2(3) . .
C7A C8A C9A 113.5(4) . .
C1I C9A C8A 111.5(4) . .
C2I C1I C6I 120.0 . .
C2I C1I C9A 119.6(3) . .
C6I C1I C9A 120.4(3) . .
C1I C2I C3I 120.0 . .
C4I C3I C2I 120.0 . .
C3I C4I C5I 120.0 . .
C6I C5I C4I 120.0 . .
C5I C6I C1I 120.0 . .
C2C C1C C6C 120.0 . .
C2C C1C P1 118.99(19) . .
C6C C1C P1 121.00(19) . .
C1C C2C C3C 120.0 . .
C4C C3C C2C 120.0 . .
C3C C4C C5C 120.0 . .
C4C C5C C6C 120.0 . .
C5C C6C C1C 120.0 . .
C2D C1D C6D 120.0 . .
C2D C1D P1 120.27(18) . .
C6D C1D P1 119.73(18) . .
C1D C2D C3D 120.0 . .
C2D C3D C4D 120.0 . .
C5D C4D C3D 120.0 . .
C6D C5D C4D 120.0 . .
C5D C6D C1D 120.0 . .
C2E C1E C6E 120.0 . .
C2E C1E P2 120.70(18) . .
C6E C1E P2 119.30(18) . .
C1E C2E C3E 120.0 . .
C2E C3E C4E 120.0 . .
C5E C4E C3E 120.0 . .
C4E C5E C6E 120.0 . .
C5E C6E C1E 120.0 . .
C2F C1F C6F 120.0 . .
C2F C1F P2 120.47(17) . .
C6F C1F P2 119.48(17) . .
C1F C2F C3F 120.0 . .
C4F C3F C2F 120.0 . .
C5F C4F C3F 120.0 . .
C4F C5F C6F 120.0 . .
C5F C6F C1F 120.0 . .
C6B C1B C2B 123.3(4) . .
C6B C1B O3 118.7(4) . .
C2B C1B O3 117.8(4) . .
C1B C2B C3B 115.8(4) . .
C1B C2B C7A 120.8(4) . .
C3B C2B C7A 123.3(4) . .
C4B C3B C2B 123.5(4) . .
C5B C4B C3B 116.5(4) . .
C5B C4B C7B 121.5(4) . 3_654
C3B C4B C7B 122.0(4) . 3_654
C6B C5B C4B 122.7(4) . .
C6B C5B O6 117.5(4) . .
C4B C5B O6 119.7(4) . .
C5B C6B C1B 118.1(4) . .
C4A C7B C4B 112.0(3) . 3_654
C4A C7B C8B 108.7(3) . .
C4B C7B C8B 115.4(4) 3_654 .
C7B C8B C9B 114.2(4) . .
C1J C9B C8B 112.0(4) . .
C2J C1J C6J 120.0 . .
C2J C1J C9B 119.5(3) . .
C6J C1J C9B 120.5(3) . .
C1J C2J C3J 120.0 . .
C4J C3J C2J 120.0 . .
C3J C4J C5J 120.0 . .
C6J C5J C4J 120.0 . .
C5J C6J C1J 120.0 . .
C2G C1G C6G 120.0 . .
C2G C1G C7G 118.8(3) . .
C6G C1G C7G 121.2(3) . .
C1G C2G C3G 120.0 . .
C4G C3G C2G 120.0 . .
C3G C4G C5G 120.0 . .
C4G C5G C6G 120.0 . .
C5G C6G C1G 120.0 . .
O5 C7G C1G 111.7(4) . .
O4 C8G O5 128.4(5) . .
O4 C8G O3 125.0(5) . .
O5 C8G O3 106.5(5) . .
O8 C7HA C1HA 109.4(6) . .
C6HA C1HA C2HA 119.3(7) . .
C6HA C1HA C7HA 116.6(7) . .
C2HA C1HA C7HA 123.9(7) . .
C1HA C2HA C3HA 121.2(5) . .
C4HA C3HA C2HA 118.3(6) . .
C5HA C4HA C3HA 122.7(9) . .
C4HA C5HA C6HA 117.7(7) . .
C1HA C6HA C5HA 120.7(7) . .
O8 C7HB C1HB 111.8(12) . .
C6HB C1HB C7HB 121.3(11) . .
C4HB C5HB C6HB 119.5(10) . .
C1HB C6HB C5HB 120.7(9) . .
O7 C8H O8 126.7(5) . .
O7 C8H O6 126.9(5) . .
O8 C8H O6 106.4(4) . .
Cl11 C10 Cl10 113.0(4) . .
Cl20 C20 Cl20 109.5(6) . 3_655
Cl30 C30 Cl30 107.4(7) . 3_655
Cl40 C40A Cl41 96.4(9) . .
Cl40 Cl40 C40A 96.4(12) 5_645 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O1 1.610(3) .
P1 C1C 1.812(3) .
P1 C1D 1.813(3) .
P1 S1 1.9204(18) .
P2 O2 1.617(3) .
P2 C1F 1.804(2) .
P2 C1E 1.806(2) .
P2 S2 1.9275(17) .
O1 C1A 1.401(5) .
O2 C5A 1.395(5) .
O3 C8G 1.364(6) .
O3 C1B 1.427(5) .
O4 C8G 1.195(6) .
O5 C8G 1.322(6) .
O5 C7G 1.461(6) .
O6 C8H 1.364(6) .
O6 C5B 1.418(5) .
O7 C8H 1.169(6) .
O8 C8H 1.340(6) .
O8 C7HB 1.477(14) .
O8 C7HA 1.477(8) .
C1A C2A 1.382(6) .
C1A C6A 1.395(6) .
C2A C3A 1.396(6) .
C2A C7A 1.527(6) .
C3A C4A 1.394(6) .
C4A C5A 1.396(6) .
C4A C7B 1.516(6) .
C5A C6A 1.371(6) .
C7A C8A 1.526(6) .
C7A C2B 1.530(6) .
C8A C9A 1.527(6) .
C9A C1I 1.526(5) .
C1I C2I 1.3900 .
C1I C6I 1.3900 .
C2I C3I 1.3900 .
C3I C4I 1.3900 .
C4I C5I 1.3900 .
C5I C6I 1.3900 .
C1C C2C 1.3900 .
C1C C6C 1.3900 .
C2C C3C 1.3900 .
C3C C4C 1.3900 .
C4C C5C 1.3900 .
C5C C6C 1.3900 .
C1D C2D 1.3900 .
C1D C6D 1.3900 .
C2D C3D 1.3900 .
C3D C4D 1.3900 .
C4D C5D 1.3900 .
C5D C6D 1.3900 .
C1E C2E 1.3900 .
C1E C6E 1.3900 .
C2E C3E 1.3900 .
C3E C4E 1.3900 .
C4E C5E 1.3900 .
C5E C6E 1.3900 .
C1F C2F 1.3900 .
C1F C6F 1.3900 .
C2F C3F 1.3900 .
C3F C4F 1.3900 .
C4F C5F 1.3900 .
C5F C6F 1.3900 .
C1B C6B 1.374(6) .
C1B C2B 1.385(6) .
C2B C3B 1.393(6) .
C3B C4B 1.393(6) .
C4B C5B 1.386(6) .
C4B C7B 1.518(6) 3_654
C5B C6B 1.370(6) .
C7B C4B 1.518(6) 3_654
C7B C8B 1.528(6) .
C8B C9B 1.536(6) .
C9B C1J 1.496(5) .
C1J C2J 1.3900 .
C1J C6J 1.3900 .
C2J C3J 1.3900 .
C3J C4J 1.3900 .
C4J C5J 1.3900 .
C5J C6J 1.3900 .
C1G C2G 1.3900 .
C1G C6G 1.3900 .
C1G C7G 1.497(6) .
C2G C3G 1.3900 .
C3G C4G 1.3900 .
C4G C5G 1.3900 .
C5G C6G 1.3900 .
C7HA C1HA 1.479(9) .
C1HA C6HA 1.375(9) .
C1HA C2HA 1.387(9) .
C2HA C3HA 1.414(7) .
C3HA C4HA 1.379(9) .
C4HA C5HA 1.371(10) .
C5HA C6HA 1.447(10) .
C7HB C1HB 1.479(15) .
C1HB C6HB 1.390(13) .
C4HB C5HB 1.391(14) .
C5HB C6HB 1.465(14) .
C10 Cl11 1.723(7) .
C10 Cl10 1.725(7) .
C20 Cl20 1.793(7) .
C20 Cl20 1.793(7) 3_655
C30 Cl30 1.761(8) .
C30 Cl30 1.761(8) 3_655
C40A Cl40 1.644(15) .
C40A Cl41 1.737(12) .
Cl40 Cl40 1.57(2) 5_645
