#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:11:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179779 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/75/7007579.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_7007579
loop_
_publ_author_name
'Doherty, Ruth'
'Haddow, Mairi F.'
'Harrison, Zoë A'
'Orpen, A. Guy'
'Pringle, Paul G.'
'Turner, Alex'
'Wingad, Richard L.'
_publ_section_title
;
 Bulky 4-phosphacyclohexanones: diastereoselective complexations,
 orthometallations and unprecedented [3.1.1]metallabicycles.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4310
_journal_page_last               4320
_journal_paper_doi               10.1039/b607490a
_journal_year                    2006
_chemical_formula_moiety         'C46 H42 Cl2 O2 P2 Pt'
_chemical_formula_sum            'C46 H42 Cl2 O2 P2 Pt'
_chemical_formula_weight         954.73
_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                116.004(4)
_cell_angle_beta                 92.782(4)
_cell_angle_gamma                95.772(4)
_cell_formula_units_Z            2
_cell_length_a                   10.479(3)
_cell_length_b                   14.369(4)
_cell_length_c                   14.537(4)
_cell_measurement_reflns_used    8104
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.388
_cell_measurement_theta_min      2.355
_cell_volume                     1946.8(9)
_computing_cell_refinement       'Bruker SMART V5.054 (Bruker, 1998)'
_computing_data_collection       'Bruker SMART V5.054 (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT V6.02 (Bruker, 1999)'
_computing_molecular_graphics    'Bruker SHELXTL V6.14 (Bruker AXS, 2003)'
_computing_publication_material  'Bruker SHELXTL V6.14 (Bruker AXS, 2003)'
_computing_structure_refinement  'SHELXL V6.12 (Bruker 2001)'
_computing_structure_solution    'SHELXS V6.12 (Bruker 2001)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.2
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20645
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.862
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.295
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0253P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                7025
_reflns_number_total             8866
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b607490a.txt
_cod_data_source_block           aa-6_at018sad
_cod_database_code               7007579
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
Pt1 Pt 0.711518(16) 0.721471(14) 0.735919(13) 0.01865(6) Uani 1 1 d . . .
P1 P 0.84597(10) 0.79908(9) 0.66039(8) 0.0183(2) Uani 1 1 d . . .
P2 P 0.57728(10) 0.65499(9) 0.82041(8) 0.0186(2) Uani 1 1 d . . .
O2 O 0.2100(3) 0.4370(3) 0.7211(3) 0.0364(8) Uani 1 1 d . . .
O1 O 1.1526(3) 0.7096(4) 0.4521(3) 0.0634(13) Uani 1 1 d . . .
Cl1 Cl 0.73575(11) 0.87815(9) 0.88208(8) 0.0277(2) Uani 1 1 d . . .
Cl2 Cl 0.69035(11) 0.56175(9) 0.58987(8) 0.0302(3) Uani 1 1 d . . .
C1 C 0.8225(4) 0.7423(4) 0.5169(3) 0.0233(10) Uani 1 1 d . . .
H1 H 0.8048 0.6648 0.4909 0.028 Uiso 1 1 calc R . .
C2 C 0.9467(4) 0.7633(4) 0.4740(4) 0.0316(11) Uani 1 1 d . . .
H2A H 0.9297 0.7344 0.3983 0.038 Uiso 1 1 calc R . .
H2B H 0.9709 0.8398 0.5019 0.038 Uiso 1 1 calc R . .
C3 C 1.0582(4) 0.7176(4) 0.4984(4) 0.0382(13) Uani 1 1 d . . .
C4 C 1.0510(4) 0.6894(4) 0.5878(4) 0.0352(12) Uani 1 1 d . . .
H4A H 1.1350 0.6707 0.6034 0.042 Uiso 1 1 calc R . .
H4B H 0.9846 0.6281 0.5687 0.042 Uiso 1 1 calc R . .
C5 C 1.0168(4) 0.7826(4) 0.6835(3) 0.0253(10) Uani 1 1 d . . .
H5 H 1.0720 0.8466 0.6900 0.030 Uiso 1 1 calc R . .
C6 C 0.7037(4) 0.7745(4) 0.4808(3) 0.0255(10) Uani 1 1 d . . .
C7 C 0.5837(4) 0.7180(4) 0.4691(3) 0.0313(11) Uani 1 1 d . . .
H7 H 0.5777 0.6587 0.4824 0.038 Uiso 1 1 calc R . .
C8 C 0.4716(5) 0.7460(5) 0.4385(4) 0.0425(14) Uani 1 1 d . . .
H8 H 0.3901 0.7065 0.4311 0.051 Uiso 1 1 calc R . .
C9 C 0.4811(6) 0.8318(5) 0.4192(4) 0.0522(16) Uani 1 1 d . . .
H9 H 0.4055 0.8515 0.3980 0.063 Uiso 1 1 calc R . .
C10 C 0.5985(6) 0.8893(5) 0.4303(4) 0.0474(15) Uani 1 1 d . . .
H10 H 0.6035 0.9484 0.4167 0.057 Uiso 1 1 calc R . .
C11 C 0.7107(5) 0.8614(4) 0.4614(4) 0.0365(12) Uani 1 1 d . . .
H11 H 0.7917 0.9016 0.4692 0.044 Uiso 1 1 calc R . .
C12 C 1.0412(4) 0.7753(4) 0.7844(3) 0.0250(10) Uani 1 1 d . . .
C13 C 1.0705(4) 0.8663(4) 0.8752(4) 0.0298(11) Uani 1 1 d . . .
H13 H 1.0718 0.9320 0.8743 0.036 Uiso 1 1 calc R . .
C14 C 1.0982(4) 0.8625(4) 0.9686(4) 0.0328(11) Uani 1 1 d . . .
H14 H 1.1169 0.9255 1.0308 0.039 Uiso 1 1 calc R . .
C15 C 1.0983(4) 0.7676(4) 0.9702(4) 0.0329(12) Uani 1 1 d . . .
H15 H 1.1200 0.7649 1.0331 0.040 Uiso 1 1 calc R . .
C16 C 1.0668(4) 0.6761(4) 0.8803(4) 0.0352(12) Uani 1 1 d . . .
H16 H 1.0650 0.6105 0.8817 0.042 Uiso 1 1 calc R . .
C17 C 1.0375(4) 0.6799(4) 0.7874(4) 0.0289(11) Uani 1 1 d . . .
H17 H 1.0149 0.6168 0.7260 0.035 Uiso 1 1 calc R . .
C18 C 0.8409(4) 0.9370(4) 0.6990(3) 0.0255(10) Uani 1 1 d . . .
C19 C 0.7220(5) 0.9726(4) 0.7194(3) 0.0333(12) Uani 1 1 d . . .
H19 H 0.6509 0.9275 0.7219 0.040 Uiso 1 1 calc R . .
C20 C 0.7061(6) 1.0733(4) 0.7361(4) 0.0438(14) Uani 1 1 d . . .
H20 H 0.6246 1.0970 0.7509 0.053 Uiso 1 1 calc R . .
C21 C 0.8078(6) 1.1390(4) 0.7313(4) 0.0529(17) Uani 1 1 d . . .
H21 H 0.7962 1.2076 0.7420 0.063 Uiso 1 1 calc R . .
C22 C 0.9257(6) 1.1056(4) 0.7110(4) 0.0507(17) Uani 1 1 d . . .
H22 H 0.9956 1.1510 0.7074 0.061 Uiso 1 1 calc R . .
C23 C 0.9437(5) 1.0050(4) 0.6956(4) 0.0344(12) Uani 1 1 d . . .
H23 H 1.0261 0.9827 0.6827 0.041 Uiso 1 1 calc R . .
C24 C 0.5603(4) 0.5102(3) 0.7759(3) 0.0214(9) Uani 1 1 d . . .
H24 H 0.5629 0.4776 0.6997 0.026 Uiso 1 1 calc R . .
C25 C 0.4269(4) 0.4703(4) 0.7949(4) 0.0255(10) Uani 1 1 d . . .
H25A H 0.4220 0.3945 0.7739 0.031 Uiso 1 1 calc R . .
H25B H 0.4181 0.5055 0.8696 0.031 Uiso 1 1 calc R . .
C26 C 0.3151(4) 0.4887(4) 0.7375(3) 0.0250(10) Uani 1 1 d . . .
C27 C 0.3389(4) 0.5757(3) 0.7073(3) 0.0267(10) Uani 1 1 d . . .
H27A H 0.2558 0.5900 0.6843 0.032 Uiso 1 1 calc R . .
H27B H 0.3929 0.5548 0.6493 0.032 Uiso 1 1 calc R . .
C28 C 0.4078(4) 0.6755(3) 0.7995(3) 0.0225(10) Uani 1 1 d . . .
H28 H 0.3650 0.6820 0.8616 0.027 Uiso 1 1 calc R . .
C29 C 0.6731(4) 0.4785(3) 0.8198(3) 0.0234(10) Uani 1 1 d . . .
C30 C 0.7808(4) 0.4555(4) 0.7673(4) 0.0284(11) Uani 1 1 d . . .
H30 H 0.7831 0.4593 0.7037 0.034 Uiso 1 1 calc R . .
C31 C 0.8859(4) 0.4269(4) 0.8059(4) 0.0323(11) Uani 1 1 d . . .
H31 H 0.9595 0.4115 0.7689 0.039 Uiso 1 1 calc R . .
C32 C 0.8834(5) 0.4210(4) 0.8977(4) 0.0333(12) Uani 1 1 d . . .
H32 H 0.9549 0.4011 0.9241 0.040 Uiso 1 1 calc R . .
C33 C 0.7770(5) 0.4440(4) 0.9511(4) 0.0377(13) Uani 1 1 d . . .
H33 H 0.7757 0.4405 1.0148 0.045 Uiso 1 1 calc R . .
C34 C 0.6720(5) 0.4723(4) 0.9131(4) 0.0316(11) Uani 1 1 d . . .
H34 H 0.5987 0.4875 0.9505 0.038 Uiso 1 1 calc R . .
C35 C 0.3980(4) 0.7751(3) 0.7895(3) 0.0220(9) Uani 1 1 d . . .
C36 C 0.3894(4) 0.7758(4) 0.6935(3) 0.0277(11) Uani 1 1 d . . .
H36 H 0.3930 0.7132 0.6328 0.033 Uiso 1 1 calc R . .
C37 C 0.3757(4) 0.8674(4) 0.6863(4) 0.0335(12) Uani 1 1 d . . .
H37 H 0.3695 0.8672 0.6208 0.040 Uiso 1 1 calc R . .
C38 C 0.3711(5) 0.9594(4) 0.7743(4) 0.0346(12) Uani 1 1 d . . .
H38 H 0.3600 1.0219 0.7692 0.042 Uiso 1 1 calc R . .
C39 C 0.3825(4) 0.9595(4) 0.8687(4) 0.0346(12) Uani 1 1 d . . .
H39 H 0.3812 1.0227 0.9293 0.041 Uiso 1 1 calc R . .
C40 C 0.3962(4) 0.8679(4) 0.8764(4) 0.0296(11) Uani 1 1 d . . .
H40 H 0.4044 0.8692 0.9424 0.036 Uiso 1 1 calc R . .
C41 C 0.6195(4) 0.7077(3) 0.9592(3) 0.0226(10) Uani 1 1 d . . .
C42 C 0.7516(4) 0.7249(4) 0.9913(3) 0.0283(11) Uani 1 1 d . . .
H42 H 0.8133 0.7181 0.9437 0.034 Uiso 1 1 calc R . .
C43 C 0.7916(5) 0.7520(4) 1.0933(4) 0.0364(12) Uani 1 1 d . . .
H43 H 0.8810 0.7636 1.1155 0.044 Uiso 1 1 calc R . .
C44 C 0.7026(5) 0.7621(4) 1.1624(4) 0.0342(12) Uani 1 1 d . . .
H44 H 0.7311 0.7802 1.2319 0.041 Uiso 1 1 calc R . .
C45 C 0.5733(5) 0.7464(3) 1.1321(3) 0.0298(11) Uani 1 1 d . . .
H45 H 0.5125 0.7539 1.1804 0.036 Uiso 1 1 calc R . .
C46 C 0.5312(4) 0.7193(3) 1.0299(3) 0.0250(10) Uani 1 1 d . . .
H46 H 0.4415 0.7087 1.0089 0.030 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'
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'
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
Cl1 Pt1 P2 87.28(4) . . ?
Cl1 Pt1 P1 88.91(4) . . ?
P2 Pt1 P1 176.14(4) . . ?
Cl1 Pt1 Cl2 178.73(4) . . ?
P2 Pt1 Cl2 92.50(4) . . ?
P1 Pt1 Cl2 91.32(4) . . ?
C18 P1 C5 107.5(2) . . yes
C18 P1 C1 102.2(2) . . yes
C5 P1 C1 101.87(19) . . yes
C18 P1 Pt1 116.65(16) . . yes
C5 P1 Pt1 110.63(14) . . yes
C1 P1 Pt1 116.59(15) . . yes
C41 P2 C28 107.7(2) . . yes
C41 P2 C24 102.92(19) . . yes
C28 P2 C24 101.87(19) . . yes
C41 P2 Pt1 115.70(15) . . yes
C28 P2 Pt1 110.63(14) . . yes
C24 P2 Pt1 116.78(14) . . yes
C6 C1 C2 115.1(4) . . ?
C6 C1 P1 111.4(3) . . ?
C2 C1 P1 111.1(3) . . ?
C6 C1 H1 106.2 . . ?
C2 C1 H1 106.2 . . ?
P1 C1 H1 106.2 . . ?
C3 C2 C1 114.2(4) . . ?
C3 C2 H2A 108.7 . . ?
C1 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
O1 C3 C2 120.4(5) . . ?
O1 C3 C4 122.2(5) . . ?
C2 C3 C4 117.2(4) . . ?
C3 C4 C5 109.9(4) . . ?
C3 C4 H4A 109.7 . . ?
C5 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
C5 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C12 C5 C4 114.7(4) . . ?
C12 C5 P1 111.3(3) . . ?
C4 C5 P1 108.5(3) . . ?
C12 C5 H5 107.3 . . ?
C4 C5 H5 107.3 . . ?
P1 C5 H5 107.3 . . ?
C7 C6 C11 118.4(4) . . ?
C7 C6 C1 119.7(4) . . ?
C11 C6 C1 121.9(4) . . ?
C6 C7 C8 121.8(5) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C9 C8 C7 118.7(5) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C10 C9 C8 120.8(5) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.3(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C6 C11 C10 119.9(5) . . ?
C6 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C17 118.9(4) . . ?
C13 C12 C5 119.2(4) . . ?
C17 C12 C5 121.9(4) . . ?
C12 C13 C14 120.7(4) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.1(5) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 120.4(5) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C23 118.4(4) . . ?
C19 C18 P1 117.1(4) . . ?
C23 C18 P1 123.9(4) . . ?
C20 C19 C18 120.7(5) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 120.3(5) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 120.1(5) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.3(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 120.3(5) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
C29 C24 C25 114.5(3) . . ?
C29 C24 P2 111.9(3) . . ?
C25 C24 P2 110.4(3) . . ?
C29 C24 H24 106.5 . . ?
C25 C24 H24 106.5 . . ?
P2 C24 H24 106.5 . . ?
C26 C25 C24 113.8(3) . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
O2 C26 C27 122.4(4) . . ?
O2 C26 C25 120.4(4) . . ?
C27 C26 C25 117.1(4) . . ?
C26 C27 C28 110.2(3) . . ?
C26 C27 H27A 109.6 . . ?
C28 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
C28 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C35 C28 C27 114.1(3) . . ?
C35 C28 P2 113.1(3) . . ?
C27 C28 P2 108.0(3) . . ?
C35 C28 H28 107.1 . . ?
C27 C28 H28 107.1 . . ?
P2 C28 H28 107.1 . . ?
C30 C29 C34 118.4(4) . . ?
C30 C29 C24 119.7(4) . . ?
C34 C29 C24 121.9(4) . . ?
C29 C30 C31 121.0(4) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C32 C31 C30 120.0(5) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 119.7(4) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 120.7(4) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C29 120.2(5) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?
C40 C35 C36 118.6(4) . . ?
C40 C35 C28 119.9(4) . . ?
C36 C35 C28 121.6(4) . . ?
C37 C36 C35 120.3(4) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 120.4(4) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C39 C38 C37 119.4(4) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C38 C39 C40 120.5(4) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C35 C40 C39 120.8(4) . . ?
C35 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C46 C41 C42 119.5(4) . . ?
C46 C41 P2 124.5(3) . . ?
C42 C41 P2 115.5(3) . . ?
C43 C42 C41 119.4(5) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C44 C43 C42 120.5(4) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 120.7(4) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 119.8(5) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C41 C46 C45 120.3(4) . . ?
C41 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
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 Cl1 2.2990(12) . yes
Pt1 P2 2.3078(12) . yes
Pt1 P1 2.3114(11) . yes
Pt1 Cl2 2.3245(12) . yes
P1 C18 1.815(5) . yes
P1 C5 1.863(4) . yes
P1 C1 1.870(4) . yes
P2 C41 1.829(4) . yes
P2 C28 1.861(4) . yes
P2 C24 1.874(4) . yes
O2 C26 1.215(5) . ?
O1 C3 1.210(5) . ?
C1 C6 1.518(6) . ?
C1 C2 1.529(6) . ?
C1 H1 1.0000 . ?
C2 C3 1.497(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.525(7) . ?
C4 C5 1.538(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C12 1.527(6) . ?
C5 H5 1.0000 . ?
C6 C7 1.386(6) . ?
C6 C11 1.392(6) . ?
C7 C8 1.393(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.375(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.372(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(7) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.383(6) . ?
C12 C17 1.389(6) . ?
C13 C14 1.400(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.390(6) . ?
C18 C23 1.398(6) . ?
C19 C20 1.387(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.369(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(7) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.517(6) . ?
C24 C25 1.540(6) . ?
C24 H24 1.0000 . ?
C25 C26 1.516(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.500(6) . ?
C27 C28 1.544(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C35 1.514(6) . ?
C28 H28 1.0000 . ?
C29 C30 1.380(6) . ?
C29 C34 1.399(6) . ?
C30 C31 1.389(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.376(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.374(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.380(6) . ?
C35 C36 1.399(6) . ?
C36 C37 1.386(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.371(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(6) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.384(6) . ?
C41 C42 1.401(6) . ?
C42 C43 1.388(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.369(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 Pt1 P1 C18 -31.90(15) . . . . yes
Cl2 Pt1 P1 C18 149.35(15) . . . . ?
Cl1 Pt1 P1 C5 91.33(16) . . . . ?
Cl2 Pt1 P1 C5 -87.42(16) . . . . ?
Cl1 Pt1 P1 C1 -152.93(16) . . . . ?
Cl2 Pt1 P1 C1 28.32(16) . . . . ?
Cl1 Pt1 P2 C41 -34.20(16) . . . . yes
Cl2 Pt1 P2 C41 144.55(16) . . . . ?
Cl1 Pt1 P2 C28 88.55(16) . . . . ?
Cl2 Pt1 P2 C28 -92.71(16) . . . . ?
Cl1 Pt1 P2 C24 -155.59(15) . . . . ?
Cl2 Pt1 P2 C24 23.16(15) . . . . ?
C18 P1 C1 C6 -52.6(4) . . . . ?
C5 P1 C1 C6 -163.6(3) . . . . ?
Pt1 P1 C1 C6 75.9(3) . . . . ?
C18 P1 C1 C2 77.2(3) . . . . ?
C5 P1 C1 C2 -33.9(4) . . . . ?
Pt1 P1 C1 C2 -154.4(3) . . . . ?
C6 C1 C2 C3 -171.8(4) . . . . ?
P1 C1 C2 C3 60.5(5) . . . . ?
C1 C2 C3 O1 164.6(5) . . . . ?
C1 C2 C3 C4 -19.5(6) . . . . ?
O1 C3 C4 C5 125.3(5) . . . . ?
C2 C3 C4 C5 -50.4(6) . . . . ?
C3 C4 C5 C12 -164.6(4) . . . . ?
C3 C4 C5 P1 70.2(4) . . . . ?
C18 P1 C5 C12 99.3(3) . . . . ?
C1 P1 C5 C12 -153.7(3) . . . . ?
Pt1 P1 C5 C12 -29.1(4) . . . . ?
C18 P1 C5 C4 -133.6(3) . . . . ?
C1 P1 C5 C4 -26.6(4) . . . . ?
Pt1 P1 C5 C4 98.0(3) . . . . ?
C2 C1 C6 C7 147.9(4) . . . . ?
P1 C1 C6 C7 -84.6(5) . . . . ?
C2 C1 C6 C11 -33.8(6) . . . . ?
P1 C1 C6 C11 93.7(5) . . . . ?
C11 C6 C7 C8 0.2(7) . . . . ?
C1 C6 C7 C8 178.5(4) . . . . ?
C6 C7 C8 C9 0.2(7) . . . . ?
C7 C8 C9 C10 -0.3(8) . . . . ?
C8 C9 C10 C11 0.1(8) . . . . ?
C7 C6 C11 C10 -0.4(7) . . . . ?
C1 C6 C11 C10 -178.7(4) . . . . ?
C9 C10 C11 C6 0.3(8) . . . . ?
C4 C5 C12 C13 151.2(4) . . . . ?
P1 C5 C12 C13 -85.1(4) . . . . ?
C4 C5 C12 C17 -27.4(6) . . . . ?
P1 C5 C12 C17 96.2(4) . . . . ?
C17 C12 C13 C14 1.1(7) . . . . ?
C5 C12 C13 C14 -177.6(4) . . . . ?
C12 C13 C14 C15 1.0(7) . . . . ?
C13 C14 C15 C16 -2.2(7) . . . . ?
C14 C15 C16 C17 1.4(7) . . . . ?
C13 C12 C17 C16 -2.0(7) . . . . ?
C5 C12 C17 C16 176.7(4) . . . . ?
C15 C16 C17 C12 0.8(7) . . . . ?
C5 P1 C18 C19 -160.2(3) . . . . ?
C1 P1 C18 C19 93.0(4) . . . . ?
Pt1 P1 C18 C19 -35.4(4) . . . . ?
C5 P1 C18 C23 29.0(4) . . . . ?
C1 P1 C18 C23 -77.8(4) . . . . ?
Pt1 P1 C18 C23 153.8(3) . . . . ?
C23 C18 C19 C20 -0.1(7) . . . . ?
P1 C18 C19 C20 -171.5(4) . . . . ?
C18 C19 C20 C21 0.9(8) . . . . ?
C19 C20 C21 C22 -0.7(8) . . . . ?
C20 C21 C22 C23 -0.3(8) . . . . ?
C21 C22 C23 C18 1.0(8) . . . . ?
C19 C18 C23 C22 -0.8(7) . . . . ?
P1 C18 C23 C22 169.9(4) . . . . ?
C41 P2 C24 C29 -47.8(3) . . . . ?
C28 P2 C24 C29 -159.3(3) . . . . ?
Pt1 P2 C24 C29 80.1(3) . . . . ?
C41 P2 C24 C25 81.0(3) . . . . ?
C28 P2 C24 C25 -30.5(3) . . . . ?
Pt1 P2 C24 C25 -151.1(2) . . . . ?
C29 C24 C25 C26 -171.4(4) . . . . ?
P2 C24 C25 C26 61.2(4) . . . . ?
C24 C25 C26 O2 158.9(4) . . . . ?
C24 C25 C26 C27 -24.0(6) . . . . ?
O2 C26 C27 C28 129.9(4) . . . . ?
C25 C26 C27 C28 -47.2(5) . . . . ?
C26 C27 C28 C35 -161.1(4) . . . . ?
C26 C27 C28 P2 72.2(4) . . . . ?
C41 P2 C28 C35 94.4(3) . . . . ?
C24 P2 C28 C35 -157.7(3) . . . . ?
Pt1 P2 C28 C35 -32.9(3) . . . . ?
C41 P2 C28 C27 -138.3(3) . . . . ?
C24 P2 C28 C27 -30.5(3) . . . . ?
Pt1 P2 C28 C27 94.4(3) . . . . ?
C25 C24 C29 C30 144.2(4) . . . . ?
P2 C24 C29 C30 -89.2(4) . . . . ?
C25 C24 C29 C34 -36.2(6) . . . . ?
P2 C24 C29 C34 90.4(5) . . . . ?
C34 C29 C30 C31 -0.1(7) . . . . ?
C24 C29 C30 C31 179.6(4) . . . . ?
C29 C30 C31 C32 0.1(7) . . . . ?
C30 C31 C32 C33 -0.4(7) . . . . ?
C31 C32 C33 C34 0.5(8) . . . . ?
C32 C33 C34 C29 -0.5(8) . . . . ?
C30 C29 C34 C33 0.2(7) . . . . ?
C24 C29 C34 C33 -179.4(4) . . . . ?
C27 C28 C35 C40 148.8(4) . . . . ?
P2 C28 C35 C40 -87.2(4) . . . . ?
C27 C28 C35 C36 -30.7(6) . . . . ?
P2 C28 C35 C36 93.3(4) . . . . ?
C40 C35 C36 C37 -1.8(7) . . . . ?
C28 C35 C36 C37 177.6(4) . . . . ?
C35 C36 C37 C38 0.3(7) . . . . ?
C36 C37 C38 C39 1.2(7) . . . . ?
C37 C38 C39 C40 -1.3(7) . . . . ?
C36 C35 C40 C39 1.8(6) . . . . ?
C28 C35 C40 C39 -177.7(4) . . . . ?
C38 C39 C40 C35 -0.3(7) . . . . ?
C28 P2 C41 C46 24.2(4) . . . . ?
C24 P2 C41 C46 -82.9(4) . . . . ?
Pt1 P2 C41 C46 148.5(3) . . . . ?
C28 P2 C41 C42 -163.5(3) . . . . ?
C24 P2 C41 C42 89.3(4) . . . . ?
Pt1 P2 C41 C42 -39.2(4) . . . . ?
C46 C41 C42 C43 0.8(7) . . . . ?
P2 C41 C42 C43 -171.8(4) . . . . ?
C41 C42 C43 C44 -0.1(7) . . . . ?
C42 C43 C44 C45 -0.4(8) . . . . ?
C43 C44 C45 C46 0.3(7) . . . . ?
C42 C41 C46 C45 -1.0(7) . . . . ?
P2 C41 C46 C45 171.0(3) . . . . ?
C44 C45 C46 C41 0.4(7) . . . . ?
