#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:43:41 +0100 (vie 25 de mar de 2016) $
#$Revision: 179761 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/57/7005725.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_7005725
loop_
_publ_author_name
'Díez, Alvaro'
'Forniés, Juan'
'Gómez, Julio'
'Lalinde, Elena'
'Martín, Antonio'
'Moreno, M. Teresa'
'Sánchez, Sergio'
_publ_section_title
;
 One-dimensional phosphinite platinum chains based on hydrogen bonding
 interactions and phosphinite tetranuclear platinum(II)-thallium(I)
 complexes.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3653
_journal_page_last               3660
_journal_paper_doi               10.1039/b704852a
_journal_year                    2007
_chemical_formula_sum            'C45 H38 F5 O4 P3 Pt'
_chemical_formula_weight         1025.75
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.102(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5500(7)
_cell_length_b                   13.5977(7)
_cell_length_c                   24.6710(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      15.9
_cell_measurement_theta_min      7.2
_cell_volume                     4177.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            7660
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    3.539
_exptl_absorpt_correction_T_max  0.5380
_exptl_absorpt_correction_T_min  0.3318
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         7301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                6019
_reflns_number_total             7301
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b704852a.txt
_cod_data_source_block           complex1.Me2CO
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7005725
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.805325(15) 0.734981(15) 0.184830(8) 0.02304(9) Uani 1 1 d . . .
P1 P 0.68114(11) 0.61965(11) 0.20507(6) 0.0269(3) Uani 1 1 d . . .
P2 P 0.92488(11) 0.67465(10) 0.25582(6) 0.0244(3) Uani 1 1 d . . .
P3 P 0.91828(11) 0.86228(11) 0.16848(6) 0.0253(3) Uani 1 1 d . . .
O1 O 0.7300(3) 0.5171(3) 0.22429(18) 0.0363(10) Uani 1 1 d . . .
O2 O 0.9156(3) 0.5611(3) 0.26168(16) 0.0294(9) Uani 1 1 d . . .
O3 O 0.9536(3) 0.9175(3) 0.22396(16) 0.0290(9) Uani 1 1 d . . .
F1 F 0.7743(3) 0.6554(3) 0.06358(15) 0.0466(9) Uani 1 1 d . . .
F2 F 0.6386(3) 0.6976(3) -0.02585(15) 0.0544(10) Uani 1 1 d . . .
F3 F 0.4854(3) 0.8371(4) -0.02167(16) 0.0669(13) Uani 1 1 d . . .
F4 F 0.4720(3) 0.9365(3) 0.07215(16) 0.0570(11) Uani 1 1 d . . .
F5 F 0.6084(3) 0.8994(3) 0.16121(14) 0.0408(8) Uani 1 1 d . . .
C1 C 0.6978(4) 0.7752(4) 0.1166(2) 0.0268(12) Uani 1 1 d . . .
C2 C 0.7007(5) 0.7279(4) 0.0677(2) 0.0351(14) Uani 1 1 d . . .
C3 C 0.6321(5) 0.7472(5) 0.0210(3) 0.0404(16) Uani 1 1 d . . .
C4 C 0.5541(5) 0.8180(5) 0.0221(3) 0.0440(16) Uani 1 1 d . . .
C5 C 0.5483(5) 0.8676(5) 0.0703(2) 0.0366(14) Uani 1 1 d . . .
C6 C 0.6206(5) 0.8459(4) 0.1162(2) 0.0328(13) Uani 1 1 d . . .
C7 C 0.6091(4) 0.6645(4) 0.2597(2) 0.0302(13) Uani 1 1 d . . .
C8 C 0.5745(5) 0.5991(5) 0.2972(3) 0.0500(18) Uani 1 1 d . . .
H8A H 0.5846 0.5304 0.2931 0.060 Uiso 1 1 calc R . .
C9 C 0.5259(6) 0.6339(6) 0.3402(3) 0.0519(19) Uani 1 1 d . . .
H9A H 0.5021 0.5888 0.3655 0.062 Uiso 1 1 calc R . .
C10 C 0.5112(5) 0.7319(5) 0.3472(3) 0.0441(17) Uani 1 1 d . . .
H10A H 0.4785 0.7548 0.3775 0.053 Uiso 1 1 calc R . .
C11 C 0.5437(5) 0.7984(5) 0.3103(3) 0.0385(15) Uani 1 1 d . . .
H11A H 0.5314 0.8668 0.3143 0.046 Uiso 1 1 calc R . .
C12 C 0.5944(5) 0.7641(4) 0.2672(2) 0.0334(14) Uani 1 1 d . . .
H12A H 0.6194 0.8096 0.2425 0.040 Uiso 1 1 calc R . .
C13 C 0.5785(4) 0.5834(4) 0.1513(2) 0.0283(12) Uani 1 1 d . . .
C14 C 0.5993(5) 0.5051(5) 0.1174(2) 0.0365(14) Uani 1 1 d . . .
H14A H 0.6666 0.4724 0.1235 0.044 Uiso 1 1 calc R . .
C15 C 0.5251(5) 0.4745(5) 0.0757(3) 0.0409(15) Uani 1 1 d . . .
H15A H 0.5412 0.4217 0.0529 0.049 Uiso 1 1 calc R . .
C16 C 0.4266(5) 0.5204(5) 0.0669(3) 0.0442(16) Uani 1 1 d . . .
H16A H 0.3749 0.4993 0.0379 0.053 Uiso 1 1 calc R . .
C17 C 0.4029(5) 0.5972(5) 0.1002(3) 0.0490(18) Uani 1 1 d . . .
H17A H 0.3343 0.6277 0.0946 0.059 Uiso 1 1 calc R . .
C18 C 0.4787(5) 0.6294(5) 0.1416(3) 0.0405(15) Uani 1 1 d . . .
H18A H 0.4628 0.6834 0.1637 0.049 Uiso 1 1 calc R . .
C19 C 0.9067(4) 0.7268(4) 0.3219(2) 0.0301(13) Uani 1 1 d . . .
C20 C 0.9498(5) 0.6785(6) 0.3687(3) 0.0465(17) Uani 1 1 d . . .
H20A H 0.9921 0.6211 0.3663 0.056 Uiso 1 1 calc R . .
C21 C 0.9309(6) 0.7144(7) 0.4194(3) 0.066(2) Uani 1 1 d . . .
H21A H 0.9621 0.6821 0.4517 0.080 Uiso 1 1 calc R . .
C22 C 0.8682(6) 0.7952(7) 0.4236(3) 0.065(2) Uani 1 1 d . . .
H22A H 0.8542 0.8175 0.4585 0.078 Uiso 1 1 calc R . .
C23 C 0.8257(6) 0.8440(7) 0.3778(3) 0.066(3) Uani 1 1 d . . .
H23A H 0.7827 0.9007 0.3810 0.079 Uiso 1 1 calc R . .
C24 C 0.8447(5) 0.8114(5) 0.3259(3) 0.0456(17) Uani 1 1 d . . .
H24A H 0.8160 0.8463 0.2940 0.055 Uiso 1 1 calc R . .
C25 C 1.0675(4) 0.6907(4) 0.2498(2) 0.0264(12) Uani 1 1 d . . .
C26 C 1.1276(5) 0.7657(4) 0.2763(2) 0.0307(13) Uani 1 1 d . . .
H26A H 1.0945 0.8123 0.2975 0.037 Uiso 1 1 calc R . .
C27 C 1.2362(5) 0.7725(4) 0.2718(3) 0.0350(14) Uani 1 1 d . . .
H27A H 1.2776 0.8240 0.2900 0.042 Uiso 1 1 calc R . .
C28 C 1.2845(5) 0.7049(5) 0.2410(3) 0.0422(16) Uani 1 1 d . . .
H28A H 1.3593 0.7094 0.2386 0.051 Uiso 1 1 calc R . .
C29 C 1.2250(5) 0.6309(5) 0.2137(3) 0.0420(16) Uani 1 1 d . . .
H29A H 1.2584 0.5847 0.1924 0.050 Uiso 1 1 calc R . .
C30 C 1.1152(5) 0.6244(4) 0.2177(2) 0.0337(13) Uani 1 1 d . . .
H30A H 1.0732 0.5745 0.1984 0.040 Uiso 1 1 calc R . .
C31 C 1.0368(4) 0.8310(4) 0.1371(3) 0.0336(14) Uani 1 1 d . . .
C32 C 1.1261(5) 0.8903(5) 0.1439(3) 0.0420(16) Uani 1 1 d . . .
H32A H 1.1294 0.9441 0.1686 0.050 Uiso 1 1 calc R . .
C33 C 1.2119(5) 0.8718(6) 0.1144(3) 0.0532(19) Uani 1 1 d . . .
H33A H 1.2729 0.9138 0.1184 0.064 Uiso 1 1 calc R . .
C34 C 1.2082(6) 0.7933(6) 0.0800(3) 0.056(2) Uani 1 1 d . . .
H34A H 1.2677 0.7798 0.0608 0.067 Uiso 1 1 calc R . .
C35 C 1.1198(7) 0.7335(6) 0.0727(3) 0.060(2) Uani 1 1 d . . .
H35A H 1.1172 0.6796 0.0481 0.072 Uiso 1 1 calc R . .
C36 C 1.0343(6) 0.7523(5) 0.1015(3) 0.0473(17) Uani 1 1 d . . .
H36A H 0.9731 0.7106 0.0967 0.057 Uiso 1 1 calc R . .
C37 C 0.8573(4) 0.9559(5) 0.1214(2) 0.0331(13) Uani 1 1 d . . .
C38 C 0.8646(6) 0.9509(6) 0.0662(3) 0.056(2) Uani 1 1 d . . .
H38A H 0.9044 0.8995 0.0521 0.067 Uiso 1 1 calc R . .
C39 C 0.8146(7) 1.0197(9) 0.0318(3) 0.094(4) Uani 1 1 d . . .
H39A H 0.8194 1.0159 -0.0063 0.113 Uiso 1 1 calc R . .
C40 C 0.7572(7) 1.0946(8) 0.0520(4) 0.088(4) Uani 1 1 d . . .
H40A H 0.7237 1.1429 0.0278 0.106 Uiso 1 1 calc R . .
C41 C 0.7479(5) 1.1000(6) 0.1067(4) 0.062(2) Uani 1 1 d . . .
H41A H 0.7077 1.1514 0.1205 0.074 Uiso 1 1 calc R . .
C42 C 0.7973(4) 1.0305(4) 0.1409(3) 0.0353(14) Uani 1 1 d . . .
H42A H 0.7904 1.0333 0.1788 0.042 Uiso 1 1 calc R . .
C43 C 0.8474(6) 0.4331(5) 0.0540(3) 0.0426(16) Uani 1 1 d . . .
O4 O 0.8405(10) 0.4724(7) 0.0117(4) 0.069(3) Uani 0.60 1 d P A 1
C44 C 0.7916(13) 0.3415(11) 0.0631(8) 0.074(4) Uani 0.60 1 d P A 1
H44A H 0.7722 0.3406 0.1003 0.110 Uiso 0.60 1 calc PR A 1
H44B H 0.8387 0.2857 0.0580 0.110 Uiso 0.60 1 calc PR A 1
H44C H 0.7264 0.3368 0.0369 0.110 Uiso 0.60 1 calc PR A 1
C45 C 0.9187(12) 0.4727(13) 0.1046(7) 0.050(4) Uani 0.60 1 d P A 1
H45A H 0.8734 0.4955 0.1316 0.075 Uiso 0.60 1 calc PR A 1
H45B H 0.9622 0.5276 0.0938 0.075 Uiso 0.60 1 calc PR A 1
H45C H 0.9661 0.4202 0.1205 0.075 Uiso 0.60 1 calc PR A 1
O4' O 0.7675(11) 0.3884(11) 0.0314(6) 0.057(4) Uani 0.40 1 d P A 2
C44' C 0.8785(19) 0.437(3) 0.1119(11) 0.100(15) Uani 0.40 1 d P A 2
H44D H 0.8201 0.4113 0.1308 0.151 Uiso 0.40 1 calc PR A 2
H44E H 0.8938 0.5051 0.1231 0.151 Uiso 0.40 1 calc PR A 2
H44F H 0.9430 0.3967 0.1213 0.151 Uiso 0.40 1 calc PR A 2
C45' C 0.9150(16) 0.4884(16) 0.0163(8) 0.050(5) Uani 0.40 1 d P A 2
H45D H 0.8783 0.4872 -0.0211 0.075 Uiso 0.40 1 calc PR A 2
H45E H 0.9853 0.4566 0.0173 0.075 Uiso 0.40 1 calc PR A 2
H45F H 0.9247 0.5567 0.0286 0.075 Uiso 0.40 1 calc PR A 2
H1 H 0.815(6) 0.533(6) 0.245(3) 0.070(18) Uiso 1 1 d . . .
H2 H 0.995(6) 0.962(6) 0.227(3) 0.070(18) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt P3 90.69(16) . . ?
C1 Pt P1 88.07(16) . . ?
P3 Pt P1 173.97(5) . . ?
C1 Pt P2 174.02(16) . . ?
P3 Pt P2 92.49(5) . . ?
P1 Pt P2 89.27(5) . . ?
O1 P1 C13 101.3(2) . . ?
O1 P1 C7 106.5(3) . . ?
C13 P1 C7 105.2(2) . . ?
O1 P1 Pt 114.77(16) . . ?
C13 P1 Pt 117.85(19) . . ?
C7 P1 Pt 110.1(2) . . ?
O2 P2 C19 106.5(3) . . ?
O2 P2 C25 102.2(2) . . ?
C19 P2 C25 105.1(2) . . ?
O2 P2 Pt 111.92(15) . . ?
C19 P2 Pt 113.5(2) . . ?
C25 P2 Pt 116.49(18) . . ?
O3 P3 C31 109.0(3) . . ?
O3 P3 C37 105.7(3) . . ?
C31 P3 C37 101.2(3) . . ?
O3 P3 Pt 108.61(16) . . ?
C31 P3 Pt 117.0(2) . . ?
C37 P3 Pt 114.6(2) . . ?
P1 O1 H1 106(4) . . ?
P2 O2 H1 109(3) . . ?
P3 O3 H2 124(6) . . ?
C6 C1 C2 114.9(5) . . ?
C6 C1 Pt 125.2(4) . . ?
C2 C1 Pt 119.9(4) . . ?
F1 C2 C1 119.8(5) . . ?
F1 C2 C3 115.8(5) . . ?
C1 C2 C3 124.4(6) . . ?
F2 C3 C4 119.0(6) . . ?
F2 C3 C2 121.6(6) . . ?
C4 C3 C2 119.4(6) . . ?
F3 C4 C5 120.7(6) . . ?
F3 C4 C3 121.0(6) . . ?
C5 C4 C3 118.3(6) . . ?
F4 C5 C4 119.1(5) . . ?
F4 C5 C6 120.9(5) . . ?
C4 C5 C6 120.0(6) . . ?
F5 C6 C1 121.7(5) . . ?
F5 C6 C5 115.2(5) . . ?
C1 C6 C5 123.1(5) . . ?
C12 C7 C8 118.6(6) . . ?
C12 C7 P1 121.0(4) . . ?
C8 C7 P1 120.2(5) . . ?
C9 C8 C7 119.9(7) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C10 C9 C8 121.1(6) . . ?
C10 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
C9 C10 C11 120.2(6) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C10 C11 C12 119.1(6) . . ?
C10 C11 H11A 120.4 . . ?
C12 C11 H11A 120.4 . . ?
C7 C12 C11 121.0(6) . . ?
C7 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C18 C13 C14 118.0(5) . . ?
C18 C13 P1 123.3(5) . . ?
C14 C13 P1 118.7(4) . . ?
C15 C14 C13 121.5(6) . . ?
C15 C14 H14A 119.3 . . ?
C13 C14 H14A 119.3 . . ?
C14 C15 C16 119.8(6) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C15 C16 C17 120.2(6) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C18 C17 C16 120.0(6) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 C13 120.5(6) . . ?
C17 C18 H18A 119.7 . . ?
C13 C18 H18A 119.7 . . ?
C20 C19 C24 119.7(6) . . ?
C20 C19 P2 119.1(5) . . ?
C24 C19 P2 121.2(5) . . ?
C19 C20 C21 119.6(7) . . ?
C19 C20 H20A 120.2 . . ?
C21 C20 H20A 120.2 . . ?
C22 C21 C20 121.1(8) . . ?
C22 C21 H21A 119.5 . . ?
C20 C21 H21A 119.5 . . ?
C23 C22 C21 120.0(7) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C22 C23 C24 120.7(8) . . ?
C22 C23 H23A 119.7 . . ?
C24 C23 H23A 119.7 . . ?
C19 C24 C23 118.9(7) . . ?
C19 C24 H24A 120.5 . . ?
C23 C24 H24A 120.5 . . ?
C26 C25 C30 120.1(5) . . ?
C26 C25 P2 122.1(4) . . ?
C30 C25 P2 117.8(4) . . ?
C25 C26 C27 119.8(5) . . ?
C25 C26 H26A 120.1 . . ?
C27 C26 H26A 120.1 . . ?
C28 C27 C26 120.2(6) . . ?
C28 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
C29 C28 C27 120.5(5) . . ?
C29 C28 H28A 119.8 . . ?
C27 C28 H28A 119.8 . . ?
C28 C29 C30 119.4(6) . . ?
C28 C29 H29A 120.3 . . ?
C30 C29 H29A 120.3 . . ?
C25 C30 C29 120.0(6) . . ?
C25 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C32 C31 C36 119.0(6) . . ?
C32 C31 P3 120.8(5) . . ?
C36 C31 P3 119.9(5) . . ?
C31 C32 C33 120.1(7) . . ?
C31 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 . . ?
C34 C33 C32 119.9(7) . . ?
C34 C33 H33A 120.1 . . ?
C32 C33 H33A 120.1 . . ?
C33 C34 C35 120.7(6) . . ?
C33 C34 H34A 119.6 . . ?
C35 C34 H34A 119.6 . . ?
C34 C35 C36 119.4(7) . . ?
C34 C35 H35A 120.3 . . ?
C36 C35 H35A 120.3 . . ?
C35 C36 C31 120.8(7) . . ?
C35 C36 H36A 119.6 . . ?
C31 C36 H36A 119.6 . . ?
C38 C37 C42 119.0(6) . . ?
C38 C37 P3 121.4(5) . . ?
C42 C37 P3 119.5(4) . . ?
C39 C38 C37 120.0(7) . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C38 C39 C40 120.2(7) . . ?
C38 C39 H39A 119.9 . . ?
C40 C39 H39A 119.9 . . ?
C41 C40 C39 120.6(7) . . ?
C41 C40 H40A 119.7 . . ?
C39 C40 H40A 119.7 . . ?
C42 C41 C40 119.0(7) . . ?
C42 C41 H41A 120.5 . . ?
C40 C41 H41A 120.5 . . ?
C41 C42 C37 121.1(6) . . ?
C41 C42 H42A 119.4 . . ?
C37 C42 H42A 119.4 . . ?
O4 C43 O4' 81.7(11) . . ?
O4 C43 C44' 148.9(18) . . ?
O4' C43 C44' 124.7(15) . . ?
O4 C43 C44 122.9(12) . . ?
O4' C43 C44 43.6(9) . . ?
C44' C43 C44 87.4(16) . . ?
O4 C43 C45 122.4(10) . . ?
O4' C43 C45 152.9(11) . . ?
C44' C43 C45 28.5(13) . . ?
C44 C43 C45 114.6(11) . . ?
O4 C43 C45' 38.4(9) . . ?
O4' C43 C45' 116.3(13) . . ?
C44' C43 C45' 119.0(15) . . ?
C44 C43 C45' 145.4(12) . . ?
C45 C43 C45' 90.6(11) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
C43 C44' H44D 109.5 . . ?
C43 C44' H44E 109.5 . . ?
H44D C44' H44E 109.5 . . ?
C43 C44' H44F 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?
C43 C45' H45D 109.5 . . ?
C43 C45' H45E 109.5 . . ?
H45D C45' H45E 109.5 . . ?
C43 C45' H45F 109.5 . . ?
H45D C45' H45F 109.5 . . ?
H45E C45' H45F 109.5 . . ?
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
Pt C1 2.095(5) . ?
Pt P3 2.3043(14) . ?
Pt P1 2.3087(15) . ?
Pt P2 2.3113(14) . ?
P1 O1 1.572(4) . ?
P1 C13 1.800(6) . ?
P1 C7 1.819(6) . ?
P2 O2 1.557(4) . ?
P2 C19 1.817(6) . ?
P2 C25 1.828(5) . ?
P3 O3 1.576(4) . ?
P3 C31 1.809(6) . ?
P3 C37 1.826(6) . ?
O1 H1 1.14(8) . ?
O2 H1 1.34(8) . ?
O3 H2 0.80(8) . ?
F1 C2 1.363(7) . ?
F2 C3 1.350(7) . ?
F3 C4 1.322(7) . ?
F4 C5 1.345(7) . ?
F5 C6 1.351(6) . ?
C1 C6 1.364(8) . ?
C1 C2 1.372(8) . ?
C2 C3 1.375(9) . ?
C3 C4 1.375(9) . ?
C4 C5 1.375(9) . ?
C5 C6 1.394(8) . ?
C7 C12 1.382(8) . ?
C7 C8 1.391(9) . ?
C8 C9 1.372(9) . ?
C8 H8A 0.9500 . ?
C9 C10 1.359(10) . ?
C9 H9A 0.9500 . ?
C10 C11 1.380(9) . ?
C10 H10A 0.9500 . ?
C11 C12 1.384(8) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.394(8) . ?
C13 C14 1.398(8) . ?
C14 C15 1.364(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.377(9) . ?
C15 H15A 0.9500 . ?
C16 C17 1.384(9) . ?
C16 H16A 0.9500 . ?
C17 C18 1.378(9) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.380(9) . ?
C19 C24 1.400(9) . ?
C20 C21 1.390(10) . ?
C20 H20A 0.9500 . ?
C21 C22 1.362(12) . ?
C21 H21A 0.9500 . ?
C22 C23 1.363(12) . ?
C22 H22A 0.9500 . ?
C23 C24 1.402(9) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.383(8) . ?
C25 C30 1.383(8) . ?
C26 C27 1.383(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.380(9) . ?
C27 H27A 0.9500 . ?
C28 C29 1.378(9) . ?
C28 H28A 0.9500 . ?
C29 C30 1.397(8) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.375(8) . ?
C31 C36 1.383(9) . ?
C32 C33 1.394(8) . ?
C32 H32A 0.9500 . ?
C33 C34 1.362(11) . ?
C33 H33A 0.9500 . ?
C34 C35 1.370(12) . ?
C34 H34A 0.9500 . ?
C35 C36 1.381(10) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C38 1.379(9) . ?
C37 C42 1.385(8) . ?
C38 C39 1.362(10) . ?
C38 H38A 0.9500 . ?
C39 C40 1.376(13) . ?
C39 H39A 0.9500 . ?
C40 C41 1.370(11) . ?
C40 H40A 0.9500 . ?
C41 C42 1.365(9) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 O4 1.166(12) . ?
C43 O4' 1.245(15) . ?
C43 C44' 1.43(3) . ?
C43 C44 1.460(16) . ?
C43 C45 1.539(18) . ?
C43 C45' 1.53(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C44' H44D 0.9800 . ?
C44' H44E 0.9800 . ?
C44' H44F 0.9800 . ?
C45' H45D 0.9800 . ?
C45' H45E 0.9800 . ?
C45' H45F 0.9800 . ?
