#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/05/2210531.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2210531
loop_
_publ_author_name
'Yong, Chen'
'Xi-Juan, Zhao'
'Wen-Fu, Fu'
_publ_section_title
;
 Bis[bis(dicyclohexylphosphino)methane-κ²P,P']platinum(II)
 bis(perchlorate) 1,2-dichloroethane tetrasolvate
;
_journal_coeditor_code           BX2024
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2773
_journal_page_last               m2774
_journal_paper_doi               10.1107/S1600536806039535
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Pt (C25 H46 P2)2] (Cl O4)2, 4C2 H4 Cl2'
_chemical_formula_moiety
'C50 H92 P4 Pt 2+ , 2(Cl O4 -) , 4(C2 H4 Cl2)'
_chemical_formula_sum            'C58 H108 Cl10 O8 P4 Pt'
_chemical_formula_weight         1606.91
_chemical_name_systematic
;
Bis[bis(dicyclohexylphosphino)methane-κ²P,P']platinum(II)
bis(perchlorate) 1,2-dichloroethane tetrasolvate
;
_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           SHELXL97
_cell_angle_alpha                109.137(2)
_cell_angle_beta                 112.534(2)
_cell_angle_gamma                103.398(2)
_cell_formula_units_Z            1
_cell_length_a                   11.9213(15)
_cell_length_b                   13.7673(16)
_cell_length_c                   13.9489(16)
_cell_measurement_reflns_used    6509
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.57
_cell_volume                     1822.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9358
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    2.426
_exptl_absorpt_correction_T_max  0.623452
_exptl_absorpt_correction_T_min  0.601648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.250
_refine_diff_density_min         -1.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         6377
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0452P)²+2.2251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                6254
_reflns_number_total             6377
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bx2024.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2210531
_cod_database_fobs_code          2210531
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt1 1.0000 0.0000 0.5000 0.02442(8) Uani d S 1 . .
P P1 0.88579(9) 0.07708(8) 0.58583(8) 0.0260(2) Uani d . 1 . .
P P2 0.79417(9) -0.03316(8) 0.34918(8) 0.0272(2) Uani d . 1 . .
C C1 0.8490(4) 0.0322(3) 0.6846(3) 0.0313(8) Uani d . 1 . .
H H1 0.9307 0.0725 0.7611 0.038 Uiso calc R 1 . .
C C2 0.8123(5) -0.0940(4) 0.6449(4) 0.0418(10) Uani d . 1 . .
H H2A 0.7322 -0.1371 0.5686 0.050 Uiso calc R 1 . .
H H2B 0.8836 -0.1123 0.6379 0.050 Uiso calc R 1 . .
C C3 0.7892(6) -0.1259(4) 0.7328(5) 0.0544(12) Uani d . 1 . .
H H3A 0.7618 -0.2065 0.7044 0.065 Uiso calc R 1 . .
H H3B 0.8720 -0.0883 0.8069 0.065 Uiso calc R 1 . .
C C4 0.6837(5) -0.0934(4) 0.7521(5) 0.0562(13) Uani d . 1 . .
H H4A 0.5985 -0.1373 0.6801 0.067 Uiso calc R 1 . .
H H4B 0.6757 -0.1106 0.8119 0.067 Uiso calc R 1 . .
C C5 0.7182(5) 0.0308(4) 0.7896(5) 0.0542(12) Uani d . 1 . .
H H5A 0.7978 0.0746 0.8662 0.065 Uiso calc R 1 . .
H H5B 0.6462 0.0481 0.7960 0.065 Uiso calc R 1 . .
C C6 0.7415(5) 0.0645(4) 0.7025(4) 0.0424(10) Uani d . 1 . .
H H6A 0.7687 0.1452 0.7316 0.051 Uiso calc R 1 . .
H H6B 0.6592 0.0270 0.6281 0.051 Uiso calc R 1 . .
C C7 0.9352(4) 0.2300(3) 0.6504(3) 0.0299(8) Uani d . 1 . .
H H7 0.8601 0.2430 0.6564 0.036 Uiso calc R 1 . .
C C8 1.0543(4) 0.2927(3) 0.7745(4) 0.0398(9) Uani d . 1 . .
H H8A 1.1307 0.2805 0.7731 0.048 Uiso calc R 1 . .
H H8B 1.0342 0.2634 0.8232 0.048 Uiso calc R 1 . .
C C9 1.0876(5) 0.4190(4) 0.8267(4) 0.0525(12) Uani d . 1 . .
H H9A 1.0152 0.4314 0.8369 0.063 Uiso calc R 1 . .
H H9B 1.1671 0.4577 0.9034 0.063 Uiso calc R 1 . .
C C10 1.1101(5) 0.4685(4) 0.7505(5) 0.0546(12) Uani d . 1 . .
H H10A 1.1892 0.4646 0.7480 0.065 Uiso calc R 1 . .
H H10B 1.1247 0.5472 0.7842 0.065 Uiso calc R 1 . .
C C11 0.9918(5) 0.4057(4) 0.6271(4) 0.0464(11) Uani d . 1 . .
H H11A 1.0112 0.4363 0.5790 0.056 Uiso calc R 1 . .
H H11B 0.9150 0.4167 0.6289 0.056 Uiso calc R 1 . .
C C12 0.9590(4) 0.2795(3) 0.5726(4) 0.0386(9) Uani d . 1 . .
H H12A 1.0321 0.2677 0.5633 0.046 Uiso calc R 1 . .
H H12B 0.8800 0.2411 0.4956 0.046 Uiso calc R 1 . .
C C13 0.7286(4) 0.0160(3) 0.4472(3) 0.0293(8) Uani d . 1 . .
H H13A 0.6956 0.0720 0.4368 0.035 Uiso calc R 1 . .
H H13B 0.6602 -0.0456 0.4390 0.035 Uiso calc R 1 . .
C C14 0.8012(4) 0.0560(3) 0.2753(3) 0.0335(8) Uani d . 1 . .
H H14 0.8846 0.1235 0.3305 0.040 Uiso calc R 1 . .
C C15 0.6897(5) 0.0984(4) 0.2447(4) 0.0454(10) Uani d . 1 . .
H H15A 0.6043 0.0346 0.1902 0.054 Uiso calc R 1 . .
H H15B 0.6880 0.1393 0.3152 0.054 Uiso calc R 1 . .
C C16 0.7128(6) 0.1755(5) 0.1900(5) 0.0652(15) Uani d . 1 . .
H H16A 0.6387 0.1972 0.1666 0.078 Uiso calc R 1 . .
H H16B 0.7929 0.2435 0.2483 0.078 Uiso calc R 1 . .
C C17 0.7267(7) 0.1190(6) 0.0840(5) 0.0727(17) Uani d . 1 . .
H H17A 0.6430 0.0560 0.0220 0.087 Uiso calc R 1 . .
H H17B 0.7468 0.1723 0.0553 0.087 Uiso calc R 1 . .
C C18 0.8359(6) 0.0772(5) 0.1145(5) 0.0605(14) Uani d . 1 . .
H H18A 0.9209 0.1411 0.1704 0.073 Uiso calc R 1 . .
H H18B 0.8391 0.0380 0.0444 0.073 Uiso calc R 1 . .
C C19 0.8127(5) -0.0021(4) 0.1666(4) 0.0435(10) Uani d . 1 . .
H H19A 0.8861 -0.0249 0.1884 0.052 Uiso calc R 1 . .
H H19B 0.7316 -0.0693 0.1084 0.052 Uiso calc R 1 . .
C C20 0.6788(4) -0.1790(3) 0.2369(3) 0.0337(9) Uani d . 1 . .
H H20 0.7151 -0.2030 0.1855 0.040 Uiso calc R 1 . .
C C21 0.6729(4) -0.2585(3) 0.2924(4) 0.0399(9) Uani d . 1 . .
H H21A 0.7622 -0.2505 0.3399 0.048 Uiso calc R 1 . .
H H21B 0.6355 -0.2386 0.3429 0.048 Uiso calc R 1 . .
C C22 0.5874(5) -0.3804(4) 0.1970(5) 0.0530(12) Uani d . 1 . .
H H22A 0.6298 -0.4019 0.1514 0.064 Uiso calc R 1 . .
H H22B 0.5817 -0.4292 0.2333 0.064 Uiso calc R 1 . .
C C23 0.4481(5) -0.3971(4) 0.1160(5) 0.0621(14) Uani d . 1 . .
H H23A 0.3995 -0.4741 0.0535 0.074 Uiso calc R 1 . .
H H23B 0.4014 -0.3849 0.1594 0.074 Uiso calc R 1 . .
C C24 0.4523(5) -0.3167(4) 0.0637(5) 0.0653(15) Uani d . 1 . .
H H24A 0.3624 -0.3256 0.0170 0.078 Uiso calc R 1 . .
H H24B 0.4889 -0.3355 0.0123 0.078 Uiso calc R 1 . .
C C25 0.5371(4) -0.1934(4) 0.1587(4) 0.0505(12) Uani d . 1 . .
H H25A 0.4966 -0.1721 0.2062 0.061 Uiso calc R 1 . .
H H25B 0.5410 -0.1446 0.1222 0.061 Uiso calc R 1 . .
Cl Cl1 0.60680(11) 0.28215(11) 0.59639(12) 0.0555(3) Uani d . 1 . .
O O1 0.6474(4) 0.2532(4) 0.5110(4) 0.0807(12) Uani d . 1 . .
O O2 0.7214(4) 0.3443(4) 0.7094(4) 0.1045(18) Uani d . 1 . .
O O3 0.5308(5) 0.1819(4) 0.5900(5) 0.1012(16) Uani d . 1 . .
O O4 0.5238(6) 0.3389(5) 0.5734(6) 0.119(2) Uani d . 1 . .
Cl Cl2 0.8751(6) 0.6324(5) 0.5976(4) 0.0879(15) Uani d PD 0.651(12) A 1
Cl Cl3 0.5192(4) 0.3699(5) 0.2892(6) 0.148(3) Uani d PD 0.651(12) A 1
C C26 0.7008(11) 0.5505(14) 0.4883(14) 0.151(6) Uani d PDU 0.651(12) A 1
H H26A 0.6491 0.5360 0.5254 0.182 Uiso calc PR 0.651(12) A 1
H H26B 0.6682 0.5915 0.4473 0.182 Uiso calc PR 0.651(12) A 1
C C27 0.6876(10) 0.4420(13) 0.4044(12) 0.128(5) Uani d PDU 0.651(12) A 1
H H27A 0.7106 0.3970 0.4435 0.153 Uiso calc PR 0.651(12) A 1
H H27B 0.7466 0.4563 0.3736 0.153 Uiso calc PR 0.651(12) A 1
Cl Cl2' 0.838(2) 0.6253(14) 0.551(2) 0.202(9) Uani d P 0.349(12) A 2
Cl Cl3' 0.599(3) 0.3812(11) 0.2986(16) 0.238(11) Uani d P 0.349(12) A 2
C C26' 0.737(3) 0.536(4) 0.546(3) 0.196(11) Uani d PDU 0.349(12) A 2
H H26C 0.7170 0.5691 0.6070 0.236 Uiso calc PR 0.349(12) A 2
H H26D 0.7730 0.4831 0.5612 0.236 Uiso calc PR 0.349(12) A 2
C C27' 0.608(2) 0.472(2) 0.430(2) 0.099(6) Uani d PDU 0.349(12) A 2
H H27C 0.5772 0.5271 0.4147 0.118 Uiso calc PR 0.349(12) A 2
H H27D 0.5443 0.4263 0.4415 0.118 Uiso calc PR 0.349(12) A 2
Cl Cl4 1.0607(2) 0.6712(2) 0.9977(2) 0.1344(10) Uani d D 1 . .
Cl Cl5 0.8417(5) 0.7783(4) 0.9664(3) 0.0907(16) Uani d PDU 0.523(9) B 3
C C28 0.9252(11) 0.6394(15) 0.8645(9) 0.096(4) Uani d PDU 0.523(9) B 3
H H28A 0.9467 0.6978 0.8420 0.115 Uiso calc PR 0.523(9) B 3
H H28B 0.9068 0.5684 0.8033 0.115 Uiso calc PR 0.523(9) B 3
C C29 0.8035(14) 0.6313(9) 0.8782(15) 0.095(5) Uani d PDU 0.523(9) B 3
H H29A 0.7927 0.5871 0.9183 0.113 Uiso calc PR 0.523(9) B 3
H H29B 0.7234 0.5981 0.8028 0.113 Uiso calc PR 0.523(9) B 3
Cl Cl5' 0.7717(6) 0.7307(5) 0.9575(4) 0.0987(18) Uani d PU 0.477(9) B 4
C C28' 0.8924(15) 0.5940(13) 0.8895(14) 0.083(4) Uani d PDU 0.477(9) B 4
H H28C 0.8894 0.5400 0.8221 0.100 Uiso calc PR 0.477(9) B 4
H H28D 0.8508 0.5507 0.9186 0.100 Uiso calc PR 0.477(9) B 4
C C29' 0.804(2) 0.6488(19) 0.8447(19) 0.125(8) Uani d PDU 0.477(9) B 4
H H29C 0.7204 0.5914 0.7764 0.151 Uiso calc PR 0.477(9) B 4
H H29D 0.8461 0.6984 0.8210 0.151 Uiso calc PR 0.477(9) B 4
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 Pt1 P1 2_756 . 180.00(2) no
P1 Pt1 P2 2_756 . 108.32(3) no
P1 Pt1 P2 . . 71.68(3) no
P1 Pt1 P2 2_756 2_756 71.69(3) no
P1 Pt1 P2 . 2_756 108.32(3) no
P2 Pt1 P2 . 2_756 180.0 no
C1 P1 C7 . . 106.37(18) ?
C1 P1 C13 . . 107.64(18) ?
C7 P1 C13 . . 105.85(18) ?
C1 P1 Pt1 . . 120.52(13) ?
C7 P1 Pt1 . . 119.07(13) ?
C13 P1 Pt1 . . 95.22(12) ?
C20 P2 C13 . . 108.46(18) ?
C20 P2 C14 . . 108.45(18) ?
C13 P2 C14 . . 108.99(18) ?
C20 P2 Pt1 . . 118.98(13) ?
C13 P2 Pt1 . . 94.77(12) ?
C14 P2 Pt1 . . 115.82(13) ?
C6 C1 C2 . . 110.7(3) ?
C6 C1 P1 . . 112.2(3) ?
C2 C1 P1 . . 112.5(3) ?
C6 C1 H1 . . 107.0 ?
C2 C1 H1 . . 107.0 ?
P1 C1 H1 . . 107.0 ?
C3 C2 C1 . . 110.4(4) ?
C3 C2 H2A . . 109.6 ?
C1 C2 H2A . . 109.6 ?
C3 C2 H2B . . 109.6 ?
C1 C2 H2B . . 109.6 ?
H2A C2 H2B . . 108.1 ?
C4 C3 C2 . . 111.8(4) ?
C4 C3 H3A . . 109.3 ?
C2 C3 H3A . . 109.3 ?
C4 C3 H3B . . 109.3 ?
C2 C3 H3B . . 109.3 ?
H3A C3 H3B . . 107.9 ?
C5 C4 C3 . . 111.1(4) ?
C5 C4 H4A . . 109.4 ?
C3 C4 H4A . . 109.4 ?
C5 C4 H4B . . 109.4 ?
C3 C4 H4B . . 109.4 ?
H4A C4 H4B . . 108.0 ?
C4 C5 C6 . . 111.7(4) ?
C4 C5 H5A . . 109.3 ?
C6 C5 H5A . . 109.3 ?
C4 C5 H5B . . 109.3 ?
C6 C5 H5B . . 109.3 ?
H5A C5 H5B . . 107.9 ?
C5 C6 C1 . . 110.8(4) ?
C5 C6 H6A . . 109.5 ?
C1 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
C1 C6 H6B . . 109.5 ?
H6A C6 H6B . . 108.1 ?
C8 C7 C12 . . 111.2(3) ?
C8 C7 P1 . . 112.5(3) ?
C12 C7 P1 . . 112.7(3) ?
C8 C7 H7 . . 106.6 ?
C12 C7 H7 . . 106.6 ?
P1 C7 H7 . . 106.6 ?
C7 C8 C9 . . 110.6(4) ?
C7 C8 H8A . . 109.5 ?
C9 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
C9 C8 H8B . . 109.5 ?
H8A C8 H8B . . 108.1 ?
C10 C9 C8 . . 112.3(4) ?
C10 C9 H9A . . 109.1 ?
C8 C9 H9A . . 109.1 ?
C10 C9 H9B . . 109.1 ?
C8 C9 H9B . . 109.1 ?
H9A C9 H9B . . 107.9 ?
C9 C10 C11 . . 111.1(4) ?
C9 C10 H10A . . 109.4 ?
C11 C10 H10A . . 109.4 ?
C9 C10 H10B . . 109.4 ?
C11 C10 H10B . . 109.4 ?
H10A C10 H10B . . 108.0 ?
C10 C11 C12 . . 111.5(4) ?
C10 C11 H11A . . 109.3 ?
C12 C11 H11A . . 109.3 ?
C10 C11 H11B . . 109.3 ?
C12 C11 H11B . . 109.3 ?
H11A C11 H11B . . 108.0 ?
C11 C12 C7 . . 110.5(3) ?
C11 C12 H12A . . 109.6 ?
C7 C12 H12A . . 109.6 ?
C11 C12 H12B . . 109.6 ?
C7 C12 H12B . . 109.6 ?
H12A C12 H12B . . 108.1 ?
P1 C13 P2 . . 96.75(17) ?
P1 C13 H13A . . 112.4 ?
P2 C13 H13A . . 112.4 ?
P1 C13 H13B . . 112.4 ?
P2 C13 H13B . . 112.4 ?
H13A C13 H13B . . 110.0 ?
C19 C14 C15 . . 110.7(3) ?
C19 C14 P2 . . 110.7(3) ?
C15 C14 P2 . . 116.4(3) ?
C19 C14 H14 . . 106.1 ?
C15 C14 H14 . . 106.1 ?
P2 C14 H14 . . 106.1 ?
C16 C15 C14 . . 110.3(4) ?
C16 C15 H15A . . 109.6 ?
C14 C15 H15A . . 109.6 ?
C16 C15 H15B . . 109.6 ?
C14 C15 H15B . . 109.6 ?
H15A C15 H15B . . 108.1 ?
C17 C16 C15 . . 112.2(5) ?
C17 C16 H16A . . 109.2 ?
C15 C16 H16A . . 109.2 ?
C17 C16 H16B . . 109.2 ?
C15 C16 H16B . . 109.2 ?
H16A C16 H16B . . 107.9 ?
C18 C17 C16 . . 111.2(4) ?
C18 C17 H17A . . 109.4 ?
C16 C17 H17A . . 109.4 ?
C18 C17 H17B . . 109.4 ?
C16 C17 H17B . . 109.4 ?
H17A C17 H17B . . 108.0 ?
C17 C18 C19 . . 111.4(4) ?
C17 C18 H18A . . 109.3 ?
C19 C18 H18A . . 109.3 ?
C17 C18 H18B . . 109.3 ?
C19 C18 H18B . . 109.3 ?
H18A C18 H18B . . 108.0 ?
C18 C19 C14 . . 110.7(4) ?
C18 C19 H19A . . 109.5 ?
C14 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
C14 C19 H19B . . 109.5 ?
H19A C19 H19B . . 108.1 ?
C21 C20 C25 . . 109.9(4) ?
C21 C20 P2 . . 111.0(3) ?
C25 C20 P2 . . 114.5(3) ?
C21 C20 H20 . . 107.0 ?
C25 C20 H20 . . 107.0 ?
P2 C20 H20 . . 107.0 ?
C22 C21 C20 . . 110.1(4) ?
C22 C21 H21A . . 109.6 ?
C20 C21 H21A . . 109.6 ?
C22 C21 H21B . . 109.6 ?
C20 C21 H21B . . 109.6 ?
H21A C21 H21B . . 108.2 ?
C23 C22 C21 . . 112.2(4) ?
C23 C22 H22A . . 109.2 ?
C21 C22 H22A . . 109.2 ?
C23 C22 H22B . . 109.2 ?
C21 C22 H22B . . 109.2 ?
H22A C22 H22B . . 107.9 ?
C24 C23 C22 . . 111.1(4) ?
C24 C23 H23A . . 109.4 ?
C22 C23 H23A . . 109.4 ?
C24 C23 H23B . . 109.4 ?
C22 C23 H23B . . 109.4 ?
H23A C23 H23B . . 108.0 ?
C23 C24 C25 . . 111.8(4) ?
C23 C24 H24A . . 109.2 ?
C25 C24 H24A . . 109.2 ?
C23 C24 H24B . . 109.2 ?
C25 C24 H24B . . 109.2 ?
H24A C24 H24B . . 107.9 ?
C24 C25 C20 . . 109.9(4) ?
C24 C25 H25A . . 109.7 ?
C20 C25 H25A . . 109.7 ?
C24 C25 H25B . . 109.7 ?
C20 C25 H25B . . 109.7 ?
H25A C25 H25B . . 108.2 ?
O4 Cl1 O2 . . 113.4(4) ?
O4 Cl1 O3 . . 106.7(3) ?
O2 Cl1 O3 . . 107.7(4) ?
O4 Cl1 O1 . . 111.0(3) ?
O2 Cl1 O1 . . 109.0(3) ?
O3 Cl1 O1 . . 109.0(3) ?
C27 C26 Cl2 . . 107.9(9) ?
C27 C26 H26A . . 110.1 ?
Cl2 C26 H26A . . 110.1 ?
C27 C26 H26B . . 110.1 ?
Cl2 C26 H26B . . 110.1 ?
H26A C26 H26B . . 108.4 ?
C26 C27 Cl3 . . 107.2(9) ?
C26 C27 H27A . . 110.3 ?
Cl3 C27 H27A . . 110.3 ?
C26 C27 H27B . . 110.3 ?
Cl3 C27 H27B . . 110.3 ?
H27A C27 H27B . . 108.5 ?
Cl2' C26' C27' . . 114(3) ?
Cl2' C26' H26C . . 108.7 ?
C27' C26' H26C . . 108.7 ?
Cl2' C26' H26D . . 108.7 ?
C27' C26' H26D . . 108.7 ?
H26C C26' H26D . . 107.6 ?
C26' C27' Cl3' . . 122(3) ?
C26' C27' H27C . . 106.8 ?
Cl3' C27' H27C . . 106.8 ?
C26' C27' H27D . . 106.8 ?
Cl3' C27' H27D . . 106.8 ?
H27C C27' H27D . . 106.7 ?
C28' Cl4 C28 . . 29.5(6) ?
C29 C28 Cl4 . . 109.5(10) ?
C29 C28 H28A . . 109.8 ?
Cl4 C28 H28A . . 109.8 ?
C29 C28 H28B . . 109.8 ?
Cl4 C28 H28B . . 109.8 ?
H28A C28 H28B . . 108.2 ?
C28 C29 Cl5 . . 102.7(9) ?
C28 C29 H29A . . 111.2 ?
Cl5 C29 H29A . . 111.2 ?
C28 C29 H29B . . 111.2 ?
Cl5 C29 H29B . . 111.2 ?
H29A C29 H29B . . 109.1 ?
C29' C28' Cl4 . . 122.6(14) ?
C29' C28' H28C . . 106.7 ?
Cl4 C28' H28C . . 106.7 ?
C29' C28' H28D . . 106.7 ?
Cl4 C28' H28D . . 106.7 ?
H28C C28' H28D . . 106.6 ?
C28' C29' Cl5' . . 111.2(15) ?
C28' C29' H29C . . 109.4 ?
Cl5' C29' H29C . . 109.4 ?
C28' C29' H29D . . 109.4 ?
Cl5' C29' H29D . . 109.4 ?
H29C C29' H29D . . 108.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 P1 2_756 2.3450(9) no
Pt1 P1 . 2.3451(9) no
Pt1 P2 . 2.3558(9) no
Pt1 P2 2_756 2.3558(9) no
P1 C1 . 1.835(4) ?
P1 C7 . 1.835(4) ?
P1 C13 . 1.839(4) ?
P2 C20 . 1.839(4) ?
P2 C13 . 1.843(4) ?
P2 C14 . 1.850(4) ?
C1 C6 . 1.529(5) ?
C1 C2 . 1.532(6) ?
C1 H1 . 0.9800 ?
C2 C3 . 1.526(6) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.515(7) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C5 . 1.513(7) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.528(6) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 C8 . 1.525(5) ?
C7 C12 . 1.534(6) ?
C7 H7 . 0.9800 ?
C8 C9 . 1.530(6) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.508(7) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 C11 . 1.516(7) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C12 . 1.530(6) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C19 . 1.540(6) ?
C14 C15 . 1.542(6) ?
C14 H14 . 0.9800 ?
C15 C16 . 1.530(7) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 C17 . 1.522(8) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 C18 . 1.513(8) ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
C18 C19 . 1.528(7) ?
C18 H18A . 0.9700 ?
C18 H18B . 0.9700 ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 C21 . 1.538(6) ?
C20 C25 . 1.540(6) ?
C20 H20 . 0.9800 ?
C21 C22 . 1.526(6) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 C23 . 1.517(7) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 C24 . 1.514(8) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 C25 . 1.537(7) ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
Cl1 O4 . 1.405(5) ?
Cl1 O2 . 1.416(5) ?
Cl1 O3 . 1.418(4) ?
Cl1 O1 . 1.426(4) ?
Cl2 C26 . 1.809(10) ?
Cl3 C27 . 1.777(9) ?
C26 C27 . 1.494(10) ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C27 H27A . 0.9700 ?
C27 H27B . 0.9700 ?
Cl2' C26' . 1.47(4) ?
Cl3' C27' . 1.79(2) ?
C26' C27' . 1.504(10) ?
C26' H26C . 0.9700 ?
C26' H26D . 0.9700 ?
C27' H27C . 0.9700 ?
C27' H27D . 0.9700 ?
Cl4 C28' . 1.752(15) ?
Cl4 C28 . 1.758(9) ?
Cl5 C29 . 1.825(9) ?
C28 C29 . 1.518(9) ?
C28 H28A . 0.9700 ?
C28 H28B . 0.9700 ?
C29 H29A . 0.9700 ?
C29 H29B . 0.9700 ?
Cl5' C29' . 1.84(2) ?
C28' C29' . 1.497(10) ?
C28' H28C . 0.9700 ?
C28' H28D . 0.9700 ?
C29' H29C . 0.9700 ?
C29' H29D . 0.9700 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C7 H7 O2 . 0.98 2.56 3.502(7) 161
C13 H13B O3 2_656 0.97 2.38 3.346(8) 171
C27 H27A O1 . 0.97 2.54 3.421(19) 151
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
P1 Pt1 P1 C1 2_756 100(13)
P2 Pt1 P1 C1 . 122.63(16)
P2 Pt1 P1 C1 2_756 -57.37(16)
P1 Pt1 P1 C7 2_756 -125(13)
P2 Pt1 P1 C7 . -102.77(15)
P2 Pt1 P1 C7 2_756 77.23(15)
P1 Pt1 P1 C13 2_756 -14(13)
P2 Pt1 P1 C13 . 8.61(12)
P2 Pt1 P1 C13 2_756 -171.39(12)
P1 Pt1 P2 C20 2_756 57.25(16)
P1 Pt1 P2 C20 . -122.75(16)
P2 Pt1 P2 C20 2_756 -72(9)
P1 Pt1 P2 C13 2_756 171.42(12)
P1 Pt1 P2 C13 . -8.58(12)
P2 Pt1 P2 C13 2_756 43(9)
P1 Pt1 P2 C14 2_756 -74.81(15)
P1 Pt1 P2 C14 . 105.19(15)
P2 Pt1 P2 C14 2_756 156(9)
C7 P1 C1 C6 . 57.1(3)
C13 P1 C1 C6 . -56.0(3)
Pt1 P1 C1 C6 . -163.3(2)
C7 P1 C1 C2 . -177.3(3)
C13 P1 C1 C2 . 69.6(3)
Pt1 P1 C1 C2 . -37.7(3)
C6 C1 C2 C3 . -56.3(5)
P1 C1 C2 C3 . 177.3(3)
C1 C2 C3 C4 . 56.2(6)
C2 C3 C4 C5 . -55.6(6)
C3 C4 C5 C6 . 55.1(6)
C4 C5 C6 C1 . -55.7(6)
C2 C1 C6 C5 . 56.1(5)
P1 C1 C6 C5 . -177.3(3)
C1 P1 C7 C8 . 57.7(3)
C13 P1 C7 C8 . 172.0(3)
Pt1 P1 C7 C8 . -82.5(3)
C1 P1 C7 C12 . -175.5(3)
C13 P1 C7 C12 . -61.2(3)
Pt1 P1 C7 C12 . 44.2(3)
C12 C7 C8 C9 . 55.1(5)
P1 C7 C8 C9 . -177.3(3)
C7 C8 C9 C10 . -55.0(5)
C8 C9 C10 C11 . 55.1(6)
C9 C10 C11 C12 . -55.6(5)
C10 C11 C12 C7 . 56.0(5)
C8 C7 C12 C11 . -55.9(4)
P1 C7 C12 C11 . 176.7(3)
C1 P1 C13 P2 . -134.88(17)
C7 P1 C13 P2 . 111.68(18)
Pt1 P1 C13 P2 . -10.54(15)
C20 P2 C13 P1 . 133.19(18)
C14 P2 C13 P1 . -108.93(19)
Pt1 P2 C13 P1 . 10.48(15)
C20 P2 C14 C19 . -44.5(3)
C13 P2 C14 C19 . -162.3(3)
Pt1 P2 C14 C19 . 92.3(3)
C20 P2 C14 C15 . 83.1(3)
C13 P2 C14 C15 . -34.8(4)
Pt1 P2 C14 C15 . -140.1(3)
C19 C14 C15 C16 . -55.3(5)
P2 C14 C15 C16 . 177.1(3)
C14 C15 C16 C17 . 55.1(6)
C15 C16 C17 C18 . -55.4(7)
C16 C17 C18 C19 . 55.9(7)
C17 C18 C19 C14 . -56.7(6)
C15 C14 C19 C18 . 56.4(5)
P2 C14 C19 C18 . -173.0(3)
C13 P2 C20 C21 . -64.1(3)
C14 P2 C20 C21 . 177.7(3)
Pt1 P2 C20 C21 . 42.4(3)
C13 P2 C20 C25 . 61.1(4)
C14 P2 C20 C25 . -57.2(4)
Pt1 P2 C20 C25 . 167.6(3)
C25 C20 C21 C22 . 57.8(5)
P2 C20 C21 C22 . -174.5(3)
C20 C21 C22 C23 . -56.6(5)
C21 C22 C23 C24 . 54.9(6)
C22 C23 C24 C25 . -54.8(6)
C23 C24 C25 C20 . 56.7(6)
C21 C20 C25 C24 . -57.8(5)
P2 C20 C25 C24 . 176.4(4)
Cl2 C26 C27 Cl3 . -173.7(10)
Cl2' C26' C27' Cl3' . 68(4)
C28' Cl4 C28 C29 . 44.8(12)
Cl4 C28 C29 Cl5 . 73.4(14)
C28 Cl4 C28' C29' . -49.6(17)
Cl4 C28' C29' Cl5' . -69(2)
