#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/05/2220569.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_2220569
loop_
_publ_author_name
'Rieckborn, Timo Paul'
'Karakoc, Emine'
'He, Jin'
'Prosenc, Marc Heinrich'
_publ_section_title
;Chlorido{[2-(dicyclohexylphosphanoyl)ethyl]bis[2-(dicyclohexylphosphanyl)ethyl]phosphane}platinum(II)
 chloride dichloromethane hemisolvate tetrahydrate
;
_journal_coeditor_code           LH2731
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m57
_journal_page_last               m58
_journal_paper_doi               10.1107/S1600536808041615
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Pt Cl (C42 H78 O P4)] Cl, 0.5C H2 Cl2, 4H2 O'
_chemical_formula_moiety
'C42 H78 Cl O1 P4 Pt +, Cl -, 0.5(CH2 Cl2), 4(H2 O)'
_chemical_formula_sum            'C42.5 H87 Cl3 O5 P4 Pt'
_chemical_formula_weight         1103.39
_chemical_name_systematic
;
Chlorido{[2-(dicyclohexylphosphanoyl)ethyl]bis[2-
(dicyclohexylphosphanyl)ethyl]phosphane}platinum(II) chloride dichloromethane
hemisolvate tetrahydrate
;
_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                 101.292(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.3023(18)
_cell_length_b                   28.077(3)
_cell_length_c                   17.9581(15)
_cell_measurement_reflns_used    4947
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.746
_cell_measurement_theta_min      2.313
_cell_volume                     10038.5(16)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0613
_diffrn_reflns_av_sigmaI/netI    0.1154
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33754
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    3.122
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4560
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.855
_refine_diff_density_min         -1.606
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.763
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         11635
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.764
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0364
_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)+(0.0136P)²+2P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                7471
_reflns_number_total             11635
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2731.cif
_cod_data_source_block           I
_cod_original_cell_volume        10038.6(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2220569
_cod_database_fobs_code          2220569
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_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 0.297423(8) 0.640641(7) 0.845227(9) 0.01690(5) Uani d . 1 . .
P P1 0.35938(6) 0.57558(4) 0.85196(6) 0.0177(3) Uani d . 1 . .
P P2 0.30418(5) 0.64073(5) 0.71803(6) 0.0200(3) Uani d . 1 . .
P P3 0.31646(5) 0.63818(5) 0.97692(6) 0.0179(2) Uani d . 1 . .
P P4 0.21292(6) 0.45580(5) 0.81651(7) 0.0235(3) Uani d . 1 . .
Cl Cl1 0.23492(6) 0.71189(4) 0.83402(6) 0.0275(3) Uani d . 1 . .
Cl Cl2 0.47682(6) 0.45429(5) 0.88578(6) 0.0343(3) Uani d . 1 . .
O O1 0.18711(14) 0.46476(11) 0.73396(15) 0.0286(8) Uani d . 1 . .
C C1 0.4140(2) 0.58277(16) 0.7839(2) 0.0211(10) Uani d . 1 . .
H H1B 0.4480 0.6077 0.8015 0.025 Uiso calc R 1 . .
H H1C 0.4376 0.5525 0.7784 0.025 Uiso calc R 1 . .
C C2 0.3701(2) 0.59722(16) 0.7074(2) 0.0220(11) Uani d . 1 . .
H H2A 0.3485 0.5684 0.6818 0.026 Uiso calc R 1 . .
H H2B 0.3990 0.6111 0.6747 0.026 Uiso calc R 1 . .
C C3 0.4059(2) 0.56782(16) 0.9477(2) 0.0206(11) Uani d . 1 . .
H H3A 0.4193 0.5340 0.9559 0.025 Uiso calc R 1 . .
H H3B 0.4472 0.5874 0.9553 0.025 Uiso calc R 1 . .
C C4 0.3630(2) 0.58266(15) 1.0055(2) 0.0181(10) Uani d . 1 . .
H H4A 0.3924 0.5872 1.0558 0.022 Uiso calc R 1 . .
H H4B 0.3307 0.5569 1.0101 0.022 Uiso calc R 1 . .
C C5 0.3191(2) 0.51863(15) 0.8243(2) 0.0193(10) Uani d . 1 . .
H H5A 0.3036 0.5185 0.7685 0.023 Uiso calc R 1 . .
H H5B 0.3531 0.4931 0.8371 0.023 Uiso calc R 1 . .
C C6 0.2592(2) 0.50651(16) 0.8612(2) 0.0226(11) Uani d . 1 . .
H H6A 0.2288 0.5344 0.8573 0.027 Uiso calc R 1 . .
H H6B 0.2756 0.4996 0.9157 0.027 Uiso calc R 1 . .
C C7 0.2295(2) 0.62466(16) 0.6469(2) 0.0218(11) Uani d . 1 . .
H H7A 0.2449 0.6176 0.5985 0.026 Uiso calc R 1 . .
C C8 0.1788(2) 0.66504(17) 0.6306(2) 0.0280(12) Uani d . 1 . .
H H8A 0.2004 0.6933 0.6126 0.034 Uiso calc R 1 . .
H H8B 0.1637 0.6739 0.6779 0.034 Uiso calc R 1 . .
C C9 0.1176(2) 0.65002(17) 0.5697(2) 0.0323(13) Uani d . 1 . .
H H9A 0.0840 0.6760 0.5625 0.039 Uiso calc R 1 . .
H H9B 0.1321 0.6449 0.5208 0.039 Uiso calc R 1 . .
C C10 0.0854(2) 0.60483(18) 0.5921(3) 0.0345(13) Uani d . 1 . .
H H10A 0.0488 0.5949 0.5499 0.041 Uiso calc R 1 . .
H H10B 0.0653 0.6113 0.6371 0.041 Uiso calc R 1 . .
C C11 0.1364(2) 0.56447(17) 0.6103(2) 0.0309(12) Uani d . 1 . .
H H11A 0.1147 0.5366 0.6292 0.037 Uiso calc R 1 . .
H H11B 0.1516 0.5548 0.5634 0.037 Uiso calc R 1 . .
C C12 0.1964(2) 0.57966(17) 0.6696(2) 0.0246(11) Uani d . 1 . .
H H12A 0.2299 0.5535 0.6776 0.030 Uiso calc R 1 . .
H H12B 0.1818 0.5853 0.7184 0.030 Uiso calc R 1 . .
C C13 0.3309(2) 0.69867(16) 0.6890(2) 0.0211(10) Uani d . 1 . .
H H13A 0.2932 0.7212 0.6914 0.025 Uiso calc R 1 . .
C C14 0.3418(2) 0.70027(17) 0.6068(2) 0.0304(12) Uani d . 1 . .
H H14A 0.3783 0.6780 0.6013 0.036 Uiso calc R 1 . .
H H14B 0.3003 0.6896 0.5721 0.036 Uiso calc R 1 . .
C C15 0.3600(2) 0.75041(18) 0.5843(3) 0.0365(13) Uani d . 1 . .
H H15A 0.3696 0.7496 0.5323 0.044 Uiso calc R 1 . .
H H15B 0.3213 0.7719 0.5839 0.044 Uiso calc R 1 . .
C C16 0.4207(2) 0.76959(18) 0.6388(3) 0.0392(14) Uani d . 1 . .
H H16A 0.4297 0.8027 0.6247 0.047 Uiso calc R 1 . .
H H16B 0.4606 0.7500 0.6356 0.047 Uiso calc R 1 . .
C C17 0.4080(2) 0.76847(17) 0.7204(3) 0.0350(13) Uani d . 1 . .
H H17A 0.4481 0.7806 0.7556 0.042 Uiso calc R 1 . .
H H17B 0.3697 0.7896 0.7240 0.042 Uiso calc R 1 . .
C C18 0.3925(2) 0.71831(16) 0.7436(2) 0.0274(12) Uani d . 1 . .
H H18A 0.3838 0.7187 0.7959 0.033 Uiso calc R 1 . .
H H18B 0.4317 0.6974 0.7429 0.033 Uiso calc R 1 . .
C C19 0.24466(19) 0.63714(16) 1.0238(2) 0.0188(9) Uani d . 1 . .
H H19A 0.2613 0.6268 1.0774 0.023 Uiso calc R 1 . .
C C20 0.1922(2) 0.60065(16) 0.9864(2) 0.0240(11) Uani d . 1 . .
H H20A 0.1757 0.6096 0.9327 0.029 Uiso calc R 1 . .
H H20B 0.2134 0.5689 0.9874 0.029 Uiso calc R 1 . .
C C21 0.1331(2) 0.59805(17) 1.0269(3) 0.0285(12) Uani d . 1 . .
H H21A 0.0992 0.5755 0.9997 0.034 Uiso calc R 1 . .
H H21B 0.1488 0.5857 1.0790 0.034 Uiso calc R 1 . .
C C22 0.1008(2) 0.64619(17) 1.0309(2) 0.0282(11) Uani d . 1 . .
H H22A 0.0644 0.6435 1.0602 0.034 Uiso calc R 1 . .
H H22B 0.0807 0.6571 0.9790 0.034 Uiso calc R 1 . .
C C23 0.1522(2) 0.68244(16) 1.0686(2) 0.0222(11) Uani d . 1 . .
H H23A 0.1697 0.6729 1.1219 0.027 Uiso calc R 1 . .
H H23B 0.1305 0.7140 1.0690 0.027 Uiso calc R 1 . .
C C24 0.2105(2) 0.68604(15) 1.0261(2) 0.0187(10) Uani d . 1 . .
H H24A 0.2438 0.7095 1.0518 0.022 Uiso calc R 1 . .
H H24B 0.1935 0.6973 0.9736 0.022 Uiso calc R 1 . .
C C25 0.3718(2) 0.68629(15) 1.0232(2) 0.0179(10) Uani d . 1 . .
H H25A 0.3494 0.7172 1.0060 0.021 Uiso calc R 1 . .
C C26 0.3821(2) 0.68514(16) 1.1102(2) 0.0236(11) Uani d . 1 . .
H H26A 0.3380 0.6873 1.1257 0.028 Uiso calc R 1 . .
H H26B 0.4033 0.6546 1.1293 0.028 Uiso calc R 1 . .
C C27 0.4265(2) 0.72639(18) 1.1448(2) 0.0313(13) Uani d . 1 . .
H H27A 0.4036 0.7569 1.1285 0.038 Uiso calc R 1 . .
H H27B 0.4334 0.7246 1.2008 0.038 Uiso calc R 1 . .
C C28 0.4940(2) 0.72543(18) 1.1210(2) 0.0293(12) Uani d . 1 . .
H H28A 0.5211 0.7531 1.1432 0.035 Uiso calc R 1 . .
H H28B 0.5185 0.6961 1.1406 0.035 Uiso calc R 1 . .
C C29 0.4853(2) 0.72684(16) 1.0354(2) 0.0268(12) Uani d . 1 . .
H H29A 0.5298 0.7243 1.0209 0.032 Uiso calc R 1 . .
H H29B 0.4652 0.7577 1.0163 0.032 Uiso calc R 1 . .
C C30 0.4402(2) 0.68627(17) 0.9986(2) 0.0260(11) Uani d . 1 . .
H H30A 0.4630 0.6555 1.0128 0.031 Uiso calc R 1 . .
H H30B 0.4330 0.6894 0.9427 0.031 Uiso calc R 1 . .
C C31 0.1451(2) 0.44705(17) 0.8681(2) 0.0283(12) Uani d . 1 . .
H H31A 0.1651 0.4376 0.9214 0.034 Uiso calc R 1 . .
C C32 0.0976(2) 0.40718(17) 0.8315(3) 0.0326(12) Uani d . 1 . .
H H32A 0.0847 0.4132 0.7762 0.039 Uiso calc R 1 . .
H H32B 0.1219 0.3764 0.8387 0.039 Uiso calc R 1 . .
C C33 0.0344(2) 0.40347(18) 0.8646(3) 0.0312(12) Uani d . 1 . .
H H33A 0.0038 0.3800 0.8347 0.037 Uiso calc R 1 . .
H H33B 0.0467 0.3914 0.9173 0.037 Uiso calc R 1 . .
C C34 -0.0026(2) 0.45034(18) 0.8652(3) 0.0346(13) Uani d . 1 . .
H H34A -0.0411 0.4461 0.8909 0.042 Uiso calc R 1 . .
H H34B -0.0202 0.4607 0.8124 0.042 Uiso calc R 1 . .
C C35 0.0443(2) 0.48812(18) 0.9063(3) 0.0381(14) Uani d . 1 . .
H H35A 0.0588 0.4790 0.9603 0.046 Uiso calc R 1 . .
H H35B 0.0202 0.5189 0.9043 0.046 Uiso calc R 1 . .
C C36 0.1059(2) 0.49382(18) 0.8701(3) 0.0354(13) Uani d . 1 . .
H H36A 0.1362 0.5179 0.8990 0.042 Uiso calc R 1 . .
H H36B 0.0914 0.5058 0.8176 0.042 Uiso calc R 1 . .
C C37 0.2716(2) 0.40533(16) 0.8290(2) 0.0253(11) Uani d . 1 . .
H H37A 0.3138 0.4179 0.8153 0.030 Uiso calc R 1 . .
C C38 0.2927(3) 0.38674(19) 0.9104(3) 0.0433(15) Uani d . 1 . .
H H38A 0.3095 0.4135 0.9448 0.052 Uiso calc R 1 . .
H H38B 0.2533 0.3727 0.9272 0.052 Uiso calc R 1 . .
C C39 0.3478(2) 0.34906(18) 0.9143(3) 0.0403(15) Uani d . 1 . .
H H39A 0.3881 0.3637 0.9005 0.048 Uiso calc R 1 . .
H H39B 0.3604 0.3369 0.9669 0.048 Uiso calc R 1 . .
C C40 0.3242(2) 0.30842(17) 0.8613(3) 0.0388(14) Uani d . 1 . .
H H40A 0.2854 0.2926 0.8768 0.047 Uiso calc R 1 . .
H H40B 0.3607 0.2847 0.8643 0.047 Uiso calc R 1 . .
C C41 0.3038(3) 0.32640(19) 0.7802(3) 0.0386(14) Uani d . 1 . .
H H41A 0.2868 0.2995 0.7463 0.046 Uiso calc R 1 . .
H H41B 0.3436 0.3398 0.7634 0.046 Uiso calc R 1 . .
C C42 0.2498(2) 0.36445(18) 0.7741(3) 0.0355(13) Uani d . 1 . .
H H42A 0.2082 0.3501 0.7852 0.043 Uiso calc R 1 . .
H H42B 0.2396 0.3769 0.7216 0.043 Uiso calc R 1 . .
O O3 0.57043(15) 0.54710(12) 0.94855(17) 0.0400(10) Uani d . 1 . .
H H3C 0.5603(4) 0.54853(12) 0.9894(14) 0.060 Uiso d R 1 . .
H H3D 0.5423(10) 0.5255(7) 0.9247(8) 0.060 Uiso d R 1 . .
O O4 0.71140(15) 0.53269(11) 0.95654(15) 0.0364(10) Uani d . 1 . .
H H4D 0.7156(2) 0.5065(10) 0.9274(11) 0.055 Uiso d R 1 . .
H H4C 0.6772(12) 0.5408(3) 0.9514(3) 0.055 Uiso d R 1 . .
O O5 0.27701(15) 0.45872(11) 0.63870(16) 0.0354(10) Uani d . 1 . .
H H5C 0.2514(9) 0.46011(12) 0.6665(10) 0.053 Uiso d R 1 . .
H H5D 0.3138(13) 0.4488(4) 0.6669(10) 0.053 Uiso d R 1 . .
O O6 0.4078(2) 0.4460(3) 0.7120(2) 0.102(2) Uani d D 1 . .
H H6C 0.426(3) 0.438(3) 0.7536(19) 0.154 Uiso d D 1 . .
H H6D 0.437(3) 0.450(3) 0.688(4) 0.154 Uiso d D 1 . .
Cl Cl4 0.0446(9) 0.6580(5) 0.7868(11) 0.136(6) Uani d PD 0.347(6) . 1
Cl Cl5 -0.0603(3) 0.5963(3) 0.7014(4) 0.054(2) Uani d PD 0.347(6) . 1
C C99 -0.0324(12) 0.6561(4) 0.7228(18) 0.034(7) Uani d PDU 0.347(6) . 1
H H99A -0.0278 0.6724 0.6752 0.041 Uiso calc PR 0.347(6) . 1
H H99B -0.0666 0.6734 0.7447 0.041 Uiso calc PR 0.347(6) . 1
C C98 0.0000 0.5903(11) 0.7500 0.051(9) Uani d SPDU 0.306(12) . 2
H H98A -0.030(7) 0.569(4) 0.773(8) 0.061 Uiso d PD 0.306(12) . 2
Cl Cl5A -0.0622(3) 0.6260(3) 0.6985(4) 0.044(3) Uani d P 0.306(12) . 2
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'
P P 0.1023 0.0942 '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'
Pt Pt -1.7033 8.3905 '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'
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 P2 . . 84.93(4) yes
P1 Pt1 P3 . . 86.57(4) yes
P2 Pt1 P3 . . 167.17(4) yes
P1 Pt1 Cl1 . . 176.99(4) yes
P2 Pt1 Cl1 . . 92.85(4) yes
P3 Pt1 Cl1 . . 95.26(4) yes
C3 P1 C1 . . 112.32(19) ?
C3 P1 C5 . . 106.1(2) ?
C1 P1 C5 . . 102.45(19) ?
C3 P1 Pt1 . . 109.77(14) ?
C1 P1 Pt1 . . 106.73(15) ?
C5 P1 Pt1 . . 119.40(14) ?
C13 P2 C7 . . 105.74(19) ?
C13 P2 C2 . . 107.4(2) ?
C7 P2 C2 . . 106.4(2) ?
C13 P2 Pt1 . . 111.21(14) ?
C7 P2 Pt1 . . 119.04(14) ?
C2 P2 Pt1 . . 106.54(13) ?
C19 P3 C4 . . 105.7(2) ?
C19 P3 C25 . . 106.02(19) ?
C4 P3 C25 . . 105.06(19) ?
C19 P3 Pt1 . . 118.86(13) ?
C4 P3 Pt1 . . 106.41(13) ?
C25 P3 Pt1 . . 113.66(13) ?
O1 P4 C6 . . 111.06(19) ?
O1 P4 C31 . . 111.98(19) ?
C6 P4 C31 . . 105.1(2) ?
O1 P4 C37 . . 110.13(19) ?
C6 P4 C37 . . 106.6(2) ?
C31 P4 C37 . . 111.8(2) ?
O6 Cl2 C5 . . 63.04(12) ?
O6 Cl2 C3 . . 103.47(14) ?
C5 Cl2 C3 . . 46.01(9) ?
P4 O1 O5 . . 117.52(17) ?
C2 C1 P1 . . 107.8(3) ?
C2 C1 H1B . . 110.1 ?
P1 C1 H1B . . 110.1 ?
C2 C1 H1C . . 110.1 ?
P1 C1 H1C . . 110.1 ?
H1B C1 H1C . . 108.5 ?
C1 C2 P2 . . 112.8(3) ?
C1 C2 H2A . . 109.0 ?
P2 C2 H2A . . 109.0 ?
C1 C2 H2B . . 109.0 ?
P2 C2 H2B . . 109.0 ?
H2A C2 H2B . . 107.8 ?
C4 C3 P1 . . 110.5(3) ?
C4 C3 Cl2 . . 137.0(3) ?
P1 C3 Cl2 . . 88.84(15) ?
C4 C3 H3A . . 109.6 ?
P1 C3 H3A . . 109.6 ?
C4 C3 H3B . . 109.6 ?
P1 C3 H3B . . 109.6 ?
Cl2 C3 H3B . . 98.5 ?
H3A C3 H3B . . 108.1 ?
C3 C4 P3 . . 111.7(3) ?
C3 C4 H4A . . 109.3 ?
P3 C4 H4A . . 109.3 ?
C3 C4 H4B . . 109.3 ?
P3 C4 H4B . . 109.3 ?
H4A C4 H4B . . 107.9 ?
C6 C5 P1 . . 115.5(3) ?
C6 C5 Cl2 . . 118.8(3) ?
P1 C5 Cl2 . . 91.79(15) ?
C6 C5 H5A . . 108.4 ?
P1 C5 H5A . . 108.4 ?
Cl2 C5 H5A . . 112.9 ?
C6 C5 H5B . . 108.4 ?
P1 C5 H5B . . 108.4 ?
H5A C5 H5B . . 107.5 ?
C5 C6 P4 . . 111.8(3) ?
C5 C6 H6A . . 109.3 ?
P4 C6 H6A . . 109.3 ?
C5 C6 H6B . . 109.3 ?
P4 C6 H6B . . 109.3 ?
H6A C6 H6B . . 107.9 ?
C8 C7 C12 . . 110.7(4) ?
C8 C7 P2 . . 112.7(3) ?
C12 C7 P2 . . 111.3(3) ?
C8 C7 H7A . . 107.3 ?
C12 C7 H7A . . 107.3 ?
P2 C7 H7A . . 107.3 ?
C7 C8 C9 . . 110.7(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 . . 111.7(4) ?
C10 C9 H9A . . 109.3 ?
C8 C9 H9A . . 109.3 ?
C10 C9 H9B . . 109.3 ?
C8 C9 H9B . . 109.3 ?
H9A C9 H9B . . 107.9 ?
C9 C10 C11 . . 111.6(4) ?
C9 C10 H10A . . 109.3 ?
C11 C10 H10A . . 109.3 ?
C9 C10 H10B . . 109.3 ?
C11 C10 H10B . . 109.3 ?
H10A C10 H10B . . 108.0 ?
C12 C11 C10 . . 111.1(4) ?
C12 C11 H11A . . 109.4 ?
C10 C11 H11A . . 109.4 ?
C12 C11 H11B . . 109.4 ?
C10 C11 H11B . . 109.4 ?
H11A C11 H11B . . 108.0 ?
C11 C12 C7 . . 112.4(4) ?
C11 C12 H12A . . 109.1 ?
C7 C12 H12A . . 109.1 ?
C11 C12 H12B . . 109.1 ?
C7 C12 H12B . . 109.1 ?
H12A C12 H12B . . 107.9 ?
C18 C13 C14 . . 110.6(4) ?
C18 C13 P2 . . 112.9(3) ?
C14 C13 P2 . . 114.1(3) ?
C18 C13 H13A . . 106.2 ?
C14 C13 H13A . . 106.2 ?
P2 C13 H13A . . 106.2 ?
C15 C14 C13 . . 111.7(4) ?
C15 C14 H14A . . 109.3 ?
C13 C14 H14A . . 109.3 ?
C15 C14 H14B . . 109.3 ?
C13 C14 H14B . . 109.3 ?
H14A C14 H14B . . 108.0 ?
C16 C15 C14 . . 111.3(4) ?
C16 C15 H15A . . 109.4 ?
C14 C15 H15A . . 109.4 ?
C16 C15 H15B . . 109.4 ?
C14 C15 H15B . . 109.4 ?
H15A C15 H15B . . 108.0 ?
C15 C16 C17 . . 110.0(4) ?
C15 C16 H16A . . 109.7 ?
C17 C16 H16A . . 109.7 ?
C15 C16 H16B . . 109.7 ?
C17 C16 H16B . . 109.7 ?
H16A C16 H16B . . 108.2 ?
C18 C17 C16 . . 111.3(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 C13 . . 110.1(4) ?
C17 C18 H18A . . 109.6 ?
C13 C18 H18A . . 109.6 ?
C17 C18 H18B . . 109.6 ?
C13 C18 H18B . . 109.6 ?
H18A C18 H18B . . 108.2 ?
C20 C19 C24 . . 109.2(3) ?
C20 C19 P3 . . 111.0(3) ?
C24 C19 P3 . . 113.8(3) ?
C20 C19 H19A . . 107.5 ?
C24 C19 H19A . . 107.5 ?
P3 C19 H19A . . 107.5 ?
C21 C20 C19 . . 111.6(3) ?
C21 C20 H20A . . 109.3 ?
C19 C20 H20A . . 109.3 ?
C21 C20 H20B . . 109.3 ?
C19 C20 H20B . . 109.3 ?
H20A C20 H20B . . 108.0 ?
C22 C21 C20 . . 111.7(4) ?
C22 C21 H21A . . 109.3 ?
C20 C21 H21A . . 109.3 ?
C22 C21 H21B . . 109.3 ?
C20 C21 H21B . . 109.3 ?
H21A C21 H21B . . 107.9 ?
C21 C22 C23 . . 110.7(4) ?
C21 C22 H22A . . 109.5 ?
C23 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
C23 C22 H22B . . 109.5 ?
H22A C22 H22B . . 108.1 ?
C22 C23 C24 . . 110.7(3) ?
C22 C23 H23A . . 109.5 ?
C24 C23 H23A . . 109.5 ?
C22 C23 H23B . . 109.5 ?
C24 C23 H23B . . 109.5 ?
H23A C23 H23B . . 108.1 ?
C23 C24 C19 . . 110.5(3) ?
C23 C24 H24A . . 109.6 ?
C19 C24 H24A . . 109.6 ?
C23 C24 H24B . . 109.6 ?
C19 C24 H24B . . 109.6 ?
H24A C24 H24B . . 108.1 ?
C26 C25 C30 . . 110.0(3) ?
C26 C25 P3 . . 113.0(3) ?
C30 C25 P3 . . 112.0(3) ?
C26 C25 H25A . . 107.1 ?
C30 C25 H25A . . 107.1 ?
P3 C25 H25A . . 107.1 ?
C27 C26 C25 . . 110.5(4) ?
C27 C26 H26A . . 109.5 ?
C25 C26 H26A . . 109.5 ?
C27 C26 H26B . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 108.1 ?
C28 C27 C26 . . 111.5(4) ?
C28 C27 H27A . . 109.3 ?
C26 C27 H27A . . 109.3 ?
C28 C27 H27B . . 109.3 ?
C26 C27 H27B . . 109.3 ?
H27A C27 H27B . . 108.0 ?
C29 C28 C27 . . 110.7(4) ?
C29 C28 H28A . . 109.5 ?
C27 C28 H28A . . 109.5 ?
C29 C28 H28B . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 108.1 ?
C28 C29 C30 . . 111.2(4) ?
C28 C29 H29A . . 109.4 ?
C30 C29 H29A . . 109.4 ?
C28 C29 H29B . . 109.4 ?
C30 C29 H29B . . 109.4 ?
H29A C29 H29B . . 108.0 ?
C29 C30 C25 . . 111.9(4) ?
C29 C30 H30A . . 109.2 ?
C25 C30 H30A . . 109.2 ?
C29 C30 H30B . . 109.2 ?
C25 C30 H30B . . 109.2 ?
H30A C30 H30B . . 107.9 ?
C32 C31 C36 . . 110.3(4) ?
C32 C31 P4 . . 110.7(3) ?
C36 C31 P4 . . 110.1(3) ?
C32 C31 H31A . . 108.5 ?
C36 C31 H31A . . 108.5 ?
P4 C31 H31A . . 108.5 ?
C33 C32 C31 . . 112.9(4) ?
C33 C32 H32A . . 109.0 ?
C31 C32 H32A . . 109.0 ?
C33 C32 H32B . . 109.0 ?
C31 C32 H32B . . 109.0 ?
H32A C32 H32B . . 107.8 ?
C34 C33 C32 . . 113.6(4) ?
C34 C33 H33A . . 108.8 ?
C32 C33 H33A . . 108.8 ?
C34 C33 H33B . . 108.8 ?
C32 C33 H33B . . 108.8 ?
H33A C33 H33B . . 107.7 ?
C33 C34 C35 . . 110.2(4) ?
C33 C34 H34A . . 109.6 ?
C35 C34 H34A . . 109.6 ?
C33 C34 H34B . . 109.6 ?
C35 C34 H34B . . 109.6 ?
H34A C34 H34B . . 108.1 ?
C34 C35 C36 . . 110.8(4) ?
C34 C35 H35A . . 109.5 ?
C36 C35 H35A . . 109.5 ?
C34 C35 H35B . . 109.5 ?
C36 C35 H35B . . 109.5 ?
H35A C35 H35B . . 108.1 ?
C35 C36 C31 . . 113.1(4) ?
C35 C36 H36A . . 109.0 ?
C31 C36 H36A . . 109.0 ?
C35 C36 H36B . . 109.0 ?
C31 C36 H36B . . 109.0 ?
H36A C36 H36B . . 107.8 ?
C42 C37 C38 . . 110.6(4) ?
C42 C37 P4 . . 113.8(3) ?
C38 C37 P4 . . 115.6(3) ?
C42 C37 H37A . . 105.2 ?
C38 C37 H37A . . 105.2 ?
P4 C37 H37A . . 105.2 ?
C39 C38 C37 . . 110.2(4) ?
C39 C38 H38A . . 109.6 ?
C37 C38 H38A . . 109.6 ?
C39 C38 H38B . . 109.6 ?
C37 C38 H38B . . 109.6 ?
H38A C38 H38B . . 108.1 ?
C40 C39 C38 . . 110.9(4) ?
C40 C39 H39A . . 109.5 ?
C38 C39 H39A . . 109.5 ?
C40 C39 H39B . . 109.5 ?
C38 C39 H39B . . 109.5 ?
H39A C39 H39B . . 108.1 ?
C39 C40 C41 . . 110.3(4) ?
C39 C40 H40A . . 109.6 ?
C41 C40 H40A . . 109.6 ?
C39 C40 H40B . . 109.6 ?
C41 C40 H40B . . 109.6 ?
H40A C40 H40B . . 108.1 ?
C40 C41 C42 . . 111.1(4) ?
C40 C41 H41A . . 109.4 ?
C42 C41 H41A . . 109.4 ?
C40 C41 H41B . . 109.4 ?
C42 C41 H41B . . 109.4 ?
H41A C41 H41B . . 108.0 ?
C41 C42 C37 . . 111.6(4) ?
C41 C42 H42A . . 109.3 ?
C37 C42 H42A . . 109.3 ?
C41 C42 H42B . . 109.3 ?
C37 C42 H42B . . 109.3 ?
H42A C42 H42B . . 108.0 ?
H3C O3 H3D . . 102.7 ?
H4D O4 H4C . . 112.1 ?
O1 O5 O6 . . 114.12(14) ?
O6 O5 H5C . . 113.4 ?
O1 O5 H5D . . 105.0 ?
H5C O5 H5D . . 104.2 ?
O5 O6 Cl2 . . 131.45(17) ?
O5 O6 H6C . . 136(6) ?
O5 O6 H6D . . 118(6) ?
Cl2 O6 H6D . . 106(6) ?
H6C O6 H6D . . 106(7) ?
C99 Cl5 H98A . . 103(5) ?
Cl4 C99 Cl5 . . 112.0(8) ?
Cl4 C99 H99A . . 109.2 ?
Cl5 C99 H99A . . 109.2 ?
Cl4 C99 H99B . . 109.2 ?
Cl5 C99 H99B . . 109.2 ?
H99A C99 H99B . . 107.9 ?
H98A C98 Cl5A 2_556 2_556 97(10) ?
H98A C98 Cl5A 2_556 . 124(9) ?
Cl5A C98 Cl5A 2_556 . 109.2(18) ?
H98A C98 H98A 2_556 . 107(10) ?
Cl5A C98 H98A 2_556 . 124(9) ?
Cl5A C98 H98A . . 97(10) ?
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 . 2.2078(12) yes
Pt1 P2 . 2.3151(11) yes
Pt1 P3 . 2.3215(10) yes
Pt1 Cl1 . 2.3563(11) yes
P1 C3 . 1.806(4) ?
P1 C1 . 1.815(4) ?
P1 C5 . 1.820(4) ?
P2 C13 . 1.823(4) ?
P2 C7 . 1.838(4) ?
P2 C2 . 1.849(4) ?
P3 C19 . 1.820(4) ?
P3 C4 . 1.842(4) ?
P3 C25 . 1.847(4) ?
P4 O1 . 1.494(3) ?
P4 C6 . 1.805(4) ?
P4 C31 . 1.820(5) ?
P4 C37 . 1.837(5) ?
Cl2 O6 . 3.170(4) ?
Cl2 C5 . 3.654(4) ?
Cl2 C3 . 3.755(4) ?
O1 O5 . 2.740(4) ?
C1 C2 . 1.539(5) ?
C1 H1B . 0.9900 ?
C1 H1C . 0.9900 ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 C4 . 1.537(5) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C5 C6 . 1.532(5) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 C8 . 1.520(6) ?
C7 C12 . 1.523(6) ?
C7 H7A . 1.0000 ?
C8 C9 . 1.545(5) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 C10 . 1.517(6) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 C11 . 1.526(6) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 C12 . 1.516(5) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C13 C18 . 1.534(5) ?
C13 C14 . 1.535(5) ?
C13 H13A . 1.0000 ?
C14 C15 . 1.530(6) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C15 C16 . 1.515(6) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C16 C17 . 1.536(6) ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C17 C18 . 1.519(6) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
C19 C20 . 1.535(5) ?
C19 C24 . 1.542(6) ?
C19 H19A . 1.0000 ?
C20 C21 . 1.521(5) ?
C20 H20A . 0.9900 ?
C20 H20B . 0.9900 ?
C21 C22 . 1.510(6) ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C22 C23 . 1.519(6) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C23 C24 . 1.532(5) ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C24 H24A . 0.9900 ?
C24 H24B . 0.9900 ?
C25 C26 . 1.536(5) ?
C25 C30 . 1.536(5) ?
C25 H25A . 1.0000 ?
C26 C27 . 1.523(6) ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C27 C28 . 1.514(6) ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C28 C29 . 1.513(5) ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C29 C30 . 1.527(5) ?
C29 H29A . 0.9900 ?
C29 H29B . 0.9900 ?
C30 H30A . 0.9900 ?
C30 H30B . 0.9900 ?
C31 C32 . 1.538(6) ?
C31 C36 . 1.540(6) ?
C31 H31A . 1.0000 ?
C32 C33 . 1.520(6) ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
C33 C34 . 1.516(6) ?
C33 H33A . 0.9900 ?
C33 H33B . 0.9900 ?
C34 C35 . 1.517(6) ?
C34 H34A . 0.9900 ?
C34 H34B . 0.9900 ?
C35 C36 . 1.525(6) ?
C35 H35A . 0.9900 ?
C35 H35B . 0.9900 ?
C36 H36A . 0.9900 ?
C36 H36B . 0.9900 ?
C37 C42 . 1.521(6) ?
C37 C38 . 1.532(6) ?
C37 H37A . 1.0000 ?
C38 C39 . 1.531(6) ?
C38 H38A . 0.9900 ?
C38 H38B . 0.9900 ?
C39 C40 . 1.503(6) ?
C39 H39A . 0.9900 ?
C39 H39B . 0.9900 ?
C40 C41 . 1.520(6) ?
C40 H40A . 0.9900 ?
C40 H40B . 0.9900 ?
C41 C42 . 1.520(6) ?
C41 H41A . 0.9900 ?
C41 H41B . 0.9900 ?
C42 H42A . 0.9900 ?
C42 H42B . 0.9900 ?
O3 H3C . 0.8017 ?
O3 H3D . 0.8847 ?
O4 H4D . 0.9154 ?
O4 H4C . 0.7198 ?
O5 O6 . 2.746(5) ?
O5 H5C . 0.7892 ?
O5 H5D . 0.8623 ?
O6 H6C . 0.80(4) ?
O6 H6D . 0.81(7) ?
Cl4 C99 . 1.750(9) ?
Cl5 C99 . 1.790(10) ?
Cl5 H98A . 1.51(14) ?
C99 H99A . 0.9900 ?
C99 H99B . 0.9900 ?
C98 H98A 2_556 0.989(10) ?
C98 Cl5A 2_556 1.732(19) ?
C98 Cl5A . 1.732(19) ?
C98 H98A . 0.989(10) ?
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
O3 H3C Cl2 5_667 0.799 2.504 3.300(3) 174.69
O3 H3D Cl2 . 0.88 2.43 3.290(4) 166.0
O4 H4C O3 . 0.73 2.16 2.866(4) 164.9
O4 H4D O5 2_656 0.924 1.82 2.730(4) 174.18
O5 H5C O1 . 0.80 1.94 2.740(4) 178.7
O5 H5D O6 . 0.870 1.916 2.746(5) 158.99
O6 H6C Cl2 . 0.80(4) 2.43(4) 3.170(4) 155(8)
O6 H6D Cl2 2_656 0.81(7) 2.40(7) 3.200(4) 175(9)
C3 H3A Cl2 . 0.99 2.92 3.755(4) 142.3
C5 H5B Cl2 . 0.99 2.72 3.655(4) 157.3
