#------------------------------------------------------------------------------
#$Date: 2017-02-04 03:14:35 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191284 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/69/4086973.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_4086973
loop_
_publ_author_name
'Kubo, Kazuyuki'
'Okitsu, Hiroyuki'
'Miwa, Hiroto'
'Kume, Shoko'
'Cavell, Ronald G.'
'Mizuta, Tsutomu'
_publ_section_title
;
 Carbon(0)-Bridged Pt/Ag Dinuclear and Tetranuclear Complexes Based on a
 Cyclometalated Pincer Carbodiphosphorane Platform
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              266
_journal_paper_doi               10.1021/acs.organomet.6b00700
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         'C43 H43 Ag P3 Pt, C4 H10 O, C F3 O3 S'
_chemical_formula_sum            'C48 H53 Ag F3 O4 P3 Pt S'
_chemical_formula_weight         1178.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-02-01
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                112.810(2)
_cell_angle_beta                 106.210(2)
_cell_angle_gamma                102.5800(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5033(14)
_cell_length_b                   14.6582(16)
_cell_length_c                   15.264(3)
_cell_measurement_reflns_used    9213
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      2.419
_cell_volume                     2302.1(6)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2014)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0119
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13146
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.582
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.665
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0717 before and 0.0196 after correction.
The Ratio of minimum to maximum transmission is 0.8469.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_description       plate
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.355
_refine_diff_density_min         -1.473
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         9997
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0320P)²+4.2561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0676
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9284
_reflns_number_total             9997
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00700_si_002.cif
_cod_data_source_block           3
_cod_original_cell_volume        2302.2(5)
_cod_database_code               4086973
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.711
_shelx_estimated_absorpt_t_min   0.609
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C48-C47 = C46-C45
 1.49 with sigma of 0.02
 O4-C47 = O4-C45
 1.42 with sigma of 0.01
 C48-O4
 2.38 with sigma of 0.02
 O4-C46
 2.38 with sigma of 0.02
 C47-C45
 2.37 with sigma of 0.02
3. Rigid bond restraints
 C46, C45, O4, C47, C48
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C43A, C43, C42
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C46 \\sim C45 \\sim O4 \\sim C47 \\sim C48: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C43A \\sim C43 \\sim C42: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(C46) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C47)
\\sim Ueq, Uanis(C48) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
5. Others
 Sof(H42C)=Sof(H42D)=Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=1-FVAR(1)
 Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C40(H40A,H40B), C42(H42A,H42B), C42(H42C,H42D), C45(H45A,
 H45B), C47(H47A,H47B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
 C33(H33), C34(H34), C35(H35), C36(H36)
6.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C43A(H43D,H43E,
 H43F), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.4380(3) -0.4784(2) -0.6445(2) 0.0212(6) Uani 1 1 d . . . . .
C2 C -0.5144(3) -0.7023(3) -0.8117(3) 0.0325(7) Uani 1 1 d . . . . .
C3 C -0.5840(4) -0.7791(3) -0.7976(4) 0.0410(9) Uani 1 1 d . . . . .
H3 H -0.5648 -0.7731 -0.7303 0.049 Uiso 1 1 calc R . . . .
C4 C -0.6819(4) -0.8647(3) -0.8826(4) 0.0542(12) Uani 1 1 d . . . . .
H4 H -0.7286 -0.9178 -0.8732 0.065 Uiso 1 1 calc R . . . .
C5 C -0.7115(4) -0.8732(4) -0.9794(4) 0.0604(13) Uani 1 1 d . . . . .
H5 H -0.7792 -0.9314 -1.0367 0.072 Uiso 1 1 calc R . . . .
C6 C -0.6428(4) -0.7968(4) -0.9940(4) 0.0535(11) Uani 1 1 d . . . . .
H6 H -0.6637 -0.8026 -1.0613 0.064 Uiso 1 1 calc R . . . .
C7 C -0.5442(4) -0.7122(3) -0.9110(3) 0.0406(9) Uani 1 1 d . . . . .
H7 H -0.4966 -0.6607 -0.9216 0.049 Uiso 1 1 calc R . . . .
C8 C -0.2739(3) -0.5565(3) -0.7424(3) 0.0321(7) Uani 1 1 d . . . . .
C9 C -0.2608(4) -0.6379(4) -0.8197(3) 0.0422(9) Uani 1 1 d . . . . .
H9 H -0.3176 -0.7086 -0.8542 0.051 Uiso 1 1 calc R . . . .
C10 C -0.1635(4) -0.6147(4) -0.8461(4) 0.0525(12) Uani 1 1 d . . . . .
H10 H -0.1551 -0.6697 -0.8996 0.063 Uiso 1 1 calc R . . . .
C11 C -0.0805(4) -0.5138(5) -0.7955(4) 0.0544(13) Uani 1 1 d . . . . .
H11 H -0.0151 -0.4989 -0.8143 0.065 Uiso 1 1 calc R . . . .
C12 C -0.0910(4) -0.4335(4) -0.7173(4) 0.0454(10) Uani 1 1 d . . . . .
H12 H -0.0326 -0.3635 -0.6819 0.054 Uiso 1 1 calc R . . . .
C13 C -0.1870(3) -0.4551(3) -0.6905(3) 0.0360(8) Uani 1 1 d . . . . .
H13 H -0.1933 -0.3997 -0.6358 0.043 Uiso 1 1 calc R . . . .
C14 C -0.3333(3) -0.6092(3) -0.5948(3) 0.0292(7) Uani 1 1 d . . . . .
C15 C -0.3284(4) -0.7075(3) -0.6077(3) 0.0380(8) Uani 1 1 d . . . . .
H15 H -0.3590 -0.7664 -0.6754 0.046 Uiso 1 1 calc R . . . .
C16 C -0.2783(4) -0.7187(3) -0.5207(4) 0.0439(10) Uani 1 1 d . . . . .
H16 H -0.2766 -0.7858 -0.5284 0.053 Uiso 1 1 calc R . . . .
C17 C -0.2315(3) -0.6324(4) -0.4237(3) 0.0410(9) Uani 1 1 d . . . . .
H17 H -0.2000 -0.6405 -0.3641 0.049 Uiso 1 1 calc R . . . .
C18 C -0.2296(3) -0.5334(3) -0.4118(3) 0.0329(8) Uani 1 1 d . . . . .
H18 H -0.1928 -0.4744 -0.3437 0.040 Uiso 1 1 calc R . . . .
C19 C -0.2801(3) -0.5163(3) -0.4968(3) 0.0271(7) Uani 1 1 d . . . . .
C20 C -0.6269(3) -0.4556(3) -0.8005(3) 0.0252(6) Uani 1 1 d . . . . .
C21 C -0.7062(3) -0.5561(3) -0.8313(3) 0.0275(7) Uani 1 1 d . . . . .
H21 H -0.6813 -0.5978 -0.8012 0.033 Uiso 1 1 calc R . . . .
C22 C -0.8224(3) -0.5954(3) -0.9064(3) 0.0340(8) Uani 1 1 d . . . . .
H22 H -0.8760 -0.6645 -0.9282 0.041 Uiso 1 1 calc R . . . .
C23 C -0.8598(3) -0.5341(3) -0.9490(3) 0.0383(8) Uani 1 1 d . . . . .
H23 H -0.9393 -0.5606 -0.9991 0.046 Uiso 1 1 calc R . . . .
C24 C -0.7815(4) -0.4344(3) -0.9188(3) 0.0393(9) Uani 1 1 d . . . . .
H24 H -0.8077 -0.3920 -0.9475 0.047 Uiso 1 1 calc R . . . .
C25 C -0.6646(3) -0.3960(3) -0.8466(3) 0.0326(7) Uani 1 1 d . . . . .
H25 H -0.6099 -0.3288 -0.8285 0.039 Uiso 1 1 calc R . . . .
C26 C -0.3819(3) -0.3558(3) -0.7570(3) 0.0271(7) Uani 1 1 d . . . . .
C27 C -0.3976(3) -0.4225(3) -0.8579(3) 0.0325(7) Uani 1 1 d . . . . .
H27 H -0.4630 -0.4888 -0.8991 0.039 Uiso 1 1 calc R . . . .
C28 C -0.3180(4) -0.3924(4) -0.8982(3) 0.0406(9) Uani 1 1 d . . . . .
H28 H -0.3293 -0.4383 -0.9669 0.049 Uiso 1 1 calc R . . . .
C29 C -0.2225(4) -0.2960(4) -0.8391(4) 0.0466(10) Uani 1 1 d . . . . .
H29 H -0.1676 -0.2762 -0.8666 0.056 Uiso 1 1 calc R . . . .
C30 C -0.2076(4) -0.2292(4) -0.7403(4) 0.0508(11) Uani 1 1 d . . . . .
H30 H -0.1426 -0.1625 -0.7000 0.061 Uiso 1 1 calc R . . . .
C31 C -0.2867(4) -0.2580(3) -0.6986(3) 0.0403(9) Uani 1 1 d . . . . .
H31 H -0.2756 -0.2110 -0.6303 0.048 Uiso 1 1 calc R . . . .
C32 C -0.4591(3) -0.2830(2) -0.5892(3) 0.0242(6) Uani 1 1 d . . . . .
C33 C -0.5243(3) -0.2182(3) -0.5959(3) 0.0303(7) Uani 1 1 d . . . . .
H33 H -0.5824 -0.2354 -0.6611 0.036 Uiso 1 1 calc R . . . .
C34 C -0.5034(3) -0.1281(3) -0.5063(3) 0.0373(8) Uani 1 1 d . . . . .
H34 H -0.5473 -0.0832 -0.5096 0.045 Uiso 1 1 calc R . . . .
C35 C -0.4185(3) -0.1045(3) -0.4127(3) 0.0373(8) Uani 1 1 d . . . . .
H35 H -0.4039 -0.0430 -0.3513 0.045 Uiso 1 1 calc R . . . .
C36 C -0.3540(3) -0.1696(3) -0.4070(3) 0.0327(7) Uani 1 1 d . . . . .
H36 H -0.2964 -0.1513 -0.3412 0.039 Uiso 1 1 calc R . . . .
C37 C -0.3706(3) -0.2616(3) -0.4948(3) 0.0253(6) Uani 1 1 d . . . . .
C38 C -0.1289(4) -0.2260(4) -0.2214(3) 0.0520(11) Uani 1 1 d . . . . .
H38A H -0.2014 -0.2088 -0.2223 0.062 Uiso 1 1 calc R . . . .
H38B H -0.1395 -0.2904 -0.2125 0.062 Uiso 1 1 calc R . . . .
C39 C -0.0248(5) -0.1363(4) -0.1259(4) 0.0644(14) Uani 1 1 d . . . . .
H39A H -0.0159 -0.0699 -0.1294 0.097 Uiso 1 1 calc GR . . . .
H39B H 0.0485 -0.1513 -0.1220 0.097 Uiso 1 1 calc GR . . . .
H39C H -0.0391 -0.1293 -0.0641 0.097 Uiso 1 1 calc GR . . . .
C40 C -0.0642(4) -0.1338(4) -0.3440(4) 0.0551(12) Uani 1 1 d . . . . .
H40A H -0.1159 -0.0929 -0.3280 0.066 Uiso 1 1 calc R . . . .
H40B H 0.0156 -0.0938 -0.2853 0.066 Uiso 1 1 calc R . . . .
C41 C -0.0505(7) -0.1371(6) -0.4371(6) 0.119(3) Uani 1 1 d . . . . .
H41A H -0.1260 -0.1846 -0.4979 0.178 Uiso 1 1 calc GR . . . .
H41B H 0.0132 -0.1638 -0.4461 0.178 Uiso 1 1 calc GR . . . .
H41C H -0.0296 -0.0654 -0.4297 0.178 Uiso 1 1 calc GR . . . .
C42 C -0.0043(4) -0.3128(4) -0.3436(4) 0.0564(12) Uani 1 1 d . U . . .
H42A H 0.0712 -0.2511 -0.2939 0.068 Uiso 0.780(11) 1 calc R . P A 1
H42B H -0.0145 -0.3604 -0.3125 0.068 Uiso 0.780(11) 1 calc R . P A 1
H42C H -0.0144 -0.3615 -0.3136 0.068 Uiso 0.220(11) 1 calc R . P A 2
H42D H -0.0136 -0.3559 -0.4156 0.068 Uiso 0.220(11) 1 calc R . P A 2
C43 C 0.0133(6) -0.3693(7) -0.4362(6) 0.079(3) Uani 0.780(11) 1 d . U P A 1
H43A H 0.0290 -0.3227 -0.4667 0.118 Uiso 0.780(11) 1 calc GR . P A 1
H43B H -0.0589 -0.4326 -0.4864 0.118 Uiso 0.780(11) 1 calc GR . P A 1
H43C H 0.0816 -0.3909 -0.4185 0.118 Uiso 0.780(11) 1 calc GR . P A 1
C43A C 0.1197(15) -0.2344(19) -0.284(2) 0.060(7) Uani 0.220(11) 1 d . U P A 2
H43D H 0.1305 -0.1819 -0.3087 0.090 Uiso 0.220(11) 1 calc GR . P A 2
H43E H 0.1758 -0.2710 -0.2935 0.090 Uiso 0.220(11) 1 calc GR . P A 2
H43F H 0.1352 -0.1982 -0.2101 0.090 Uiso 0.220(11) 1 calc GR . P A 2
P1 P -0.39475(7) -0.58467(7) -0.70094(7) 0.02475(17) Uani 1 1 d . . . . .
P2 P -0.47725(7) -0.39914(6) -0.69945(6) 0.02136(15) Uani 1 1 d . . . . .
P3 P -0.12745(8) -0.26250(8) -0.34987(7) 0.03176(19) Uani 1 1 d . . . . .
Ag1 Ag -0.58021(2) -0.52042(2) -0.59344(2) 0.03463(7) Uani 1 1 d . . . . .
Pt1 Pt -0.30180(2) -0.37738(2) -0.49197(2) 0.02245(4) Uani 1 1 d . . . . .
C45 C -0.4334(12) 0.1020(13) -0.1157(11) 0.243(5) Uani 1 1 d D U . B 1
H45A H -0.4243 0.1777 -0.0895 0.291 Uiso 1 1 calc R . . B 1
H45B H -0.3742 0.0881 -0.1456 0.291 Uiso 1 1 calc R . . B 1
C46 C -0.4300(13) 0.0654(10) -0.0337(11) 0.226(5) Uani 1 1 d D U . B 1
H46A H -0.4936 -0.0045 -0.0657 0.339 Uiso 1 1 calc GR . . B 1
H46B H -0.4421 0.1170 0.0230 0.339 Uiso 1 1 calc GR . . B 1
H46C H -0.3520 0.0602 -0.0062 0.339 Uiso 1 1 calc GR . . B 1
C47 C -0.5653(11) 0.0741(11) -0.2566(11) 0.199(4) Uani 1 1 d D U . C 2
H47A H -0.5126 0.0598 -0.2940 0.239 Uiso 1 1 calc R . . C 2
H47B H -0.5466 0.1516 -0.2191 0.239 Uiso 1 1 calc R . . C 2
C48 C -0.7035(14) 0.0092(12) -0.3314(13) 0.282(8) Uani 1 1 d D U . C 2
H48A H -0.7493 0.0546 -0.3132 0.423 Uiso 1 1 calc GR . . C 2
H48B H -0.7324 -0.0538 -0.3236 0.423 Uiso 1 1 calc GR . . C 2
H48C H -0.7139 -0.0132 -0.4036 0.423 Uiso 1 1 calc GR . . C 2
O4 O -0.5594(10) 0.0269(9) -0.1889(9) 0.239(4) Uani 1 1 d D U . . .
C44 C -0.1415(4) -0.8262(4) -0.2469(4) 0.0462(10) Uani 1 1 d . . . . .
O1 O -0.1135(3) -0.7671(3) -0.0576(3) 0.0566(8) Uani 1 1 d . . . . .
O2 O -0.1912(3) -0.9563(2) -0.1774(2) 0.0508(8) Uani 1 1 d . . . . .
O3 O 0.0168(3) -0.8500(3) -0.1176(3) 0.0547(8) Uani 1 1 d . . . . .
F1 F -0.2537(3) -0.8320(3) -0.2797(3) 0.0725(9) Uani 1 1 d . . . . .
F2 F -0.1302(4) -0.8954(3) -0.3267(2) 0.0834(10) Uani 1 1 d . . . . .
F3 F -0.0726(3) -0.7295(3) -0.2215(3) 0.0753(9) Uani 1 1 d . . . . .
S1 S -0.10323(8) -0.85306(7) -0.13706(8) 0.0362(2) Uani 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'
Ag Ag -0.8971 1.1015 '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'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P1 C1 P2 125.29(18) . .
P1 C1 Ag1 112.81(15) . .
P1 C1 Pt1 106.10(15) . .
P2 C1 Ag1 104.65(14) . .
P2 C1 Pt1 108.60(15) . .
Pt1 C1 Ag1 95.27(12) . .
C3 C2 C7 119.3(4) . .
C3 C2 P1 120.2(3) . .
C7 C2 P1 120.2(3) . .
C2 C3 H3 120.2 . .
C4 C3 C2 119.6(4) . .
C4 C3 H3 120.2 . .
C3 C4 H4 119.7 . .
C5 C4 C3 120.7(4) . .
C5 C4 H4 119.7 . .
C4 C5 H5 120.0 . .
C4 C5 C6 120.0(4) . .
C6 C5 H5 120.0 . .
C5 C6 H6 119.9 . .
C7 C6 C5 120.2(5) . .
C7 C6 H6 119.9 . .
C2 C7 H7 119.9 . .
C6 C7 C2 120.2(4) . .
C6 C7 H7 119.9 . .
C9 C8 P1 120.9(3) . .
C13 C8 C9 118.8(3) . .
C13 C8 P1 120.0(3) . .
C8 C9 H9 120.2 . .
C8 C9 C10 119.6(4) . .
C10 C9 H9 120.2 . .
C9 C10 H10 119.8 . .
C11 C10 C9 120.5(4) . .
C11 C10 H10 119.8 . .
C10 C11 H11 119.8 . .
C10 C11 C12 120.4(4) . .
C12 C11 H11 119.8 . .
C11 C12 H12 120.1 . .
C11 C12 C13 119.8(4) . .
C13 C12 H12 120.1 . .
C8 C13 H13 119.6 . .
C12 C13 C8 120.9(4) . .
C12 C13 H13 119.6 . .
C15 C14 C19 123.0(3) . .
C15 C14 P1 123.6(3) . .
C19 C14 P1 113.2(2) . .
C14 C15 H15 120.3 . .
C16 C15 C14 119.4(4) . .
C16 C15 H15 120.3 . .
C15 C16 H16 120.2 . .
C17 C16 C15 119.6(4) . .
C17 C16 H16 120.2 . .
C16 C17 H17 119.7 . .
C16 C17 C18 120.7(4) . .
C18 C17 H17 119.7 . .
C17 C18 H18 118.6 . .
C17 C18 C19 122.8(4) . .
C17 C18 Ag1 120.3(2) . 2_444
C19 C18 H18 118.6 . .
C19 C18 Ag1 68.72(18) . 2_444
Ag1 C18 H18 81.5 2_444 .
C14 C19 C18 114.2(3) . .
C14 C19 Ag1 114.8(2) . 2_444
C14 C19 Pt1 117.6(2) . .
C18 C19 Ag1 79.8(2) . 2_444
C18 C19 Pt1 127.8(3) . .
Pt1 C19 Ag1 73.37(10) . 2_444
C21 C20 C25 119.3(3) . .
C21 C20 P2 121.4(3) . .
C25 C20 P2 119.3(3) . .
C20 C21 H21 120.0 . .
C20 C21 C22 120.0(3) . .
C22 C21 H21 120.0 . .
C21 C22 H22 119.9 . .
C23 C22 C21 120.2(3) . .
C23 C22 H22 119.9 . .
C22 C23 H23 119.9 . .
C24 C23 C22 120.2(3) . .
C24 C23 H23 119.9 . .
C23 C24 H24 120.0 . .
C23 C24 C25 120.1(4) . .
C25 C24 H24 120.0 . .
C20 C25 H25 119.8 . .
C24 C25 C20 120.3(3) . .
C24 C25 H25 119.8 . .
C27 C26 P2 120.7(3) . .
C31 C26 C27 118.9(3) . .
C31 C26 P2 120.3(3) . .
C26 C27 H27 119.9 . .
C28 C27 C26 120.3(4) . .
C28 C27 H27 119.9 . .
C27 C28 H28 119.8 . .
C29 C28 C27 120.5(4) . .
C29 C28 H28 119.8 . .
C28 C29 H29 120.2 . .
C30 C29 C28 119.6(4) . .
C30 C29 H29 120.2 . .
C29 C30 H30 119.6 . .
C29 C30 C31 120.7(4) . .
C31 C30 H30 119.6 . .
C26 C31 C30 120.0(4) . .
C26 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C33 C32 C37 123.3(3) . .
C33 C32 P2 123.0(3) . .
C37 C32 P2 113.7(2) . .
C32 C33 H33 120.3 . .
C34 C33 C32 119.3(3) . .
C34 C33 H33 120.3 . .
C33 C34 H34 120.3 . .
C35 C34 C33 119.3(3) . .
C35 C34 H34 120.3 . .
C34 C35 H35 119.6 . .
C34 C35 C36 120.8(3) . .
C36 C35 H35 119.6 . .
C35 C36 H36 118.7 . .
C35 C36 C37 122.6(3) . .
C37 C36 H36 118.7 . .
C32 C37 Pt1 118.8(2) . .
C36 C37 C32 114.6(3) . .
C36 C37 Pt1 125.5(3) . .
H38A C38 H38B 106.9 . .
C39 C38 H38A 107.3 . .
C39 C38 H38B 107.3 . .
C39 C38 P3 120.2(4) . .
P3 C38 H38A 107.3 . .
P3 C38 H38B 107.3 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
H40A C40 H40B 107.3 . .
C41 C40 H40A 108.1 . .
C41 C40 H40B 108.1 . .
C41 C40 P3 116.7(5) . .
P3 C40 H40A 108.1 . .
P3 C40 H40B 108.1 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41B 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
H42A C42 H42B 106.8 . .
H42C C42 H42D 107.2 . .
C43 C42 H42A 107.2 . .
C43 C42 H42B 107.2 . .
C43 C42 P3 120.6(4) . .
C43A C42 H42C 107.8 . .
C43A C42 H42D 107.8 . .
C43A C42 P3 118.0(9) . .
P3 C42 H42A 107.2 . .
P3 C42 H42B 107.2 . .
P3 C42 H42C 107.8 . .
P3 C42 H42D 107.8 . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43B 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C42 C43A H43D 109.5 . .
C42 C43A H43E 109.5 . .
C42 C43A H43F 109.5 . .
H43D C43A H43E 109.5 . .
H43D C43A H43F 109.5 . .
H43E C43A H43F 109.5 . .
C1 P1 C2 114.85(16) . .
C1 P1 C8 116.09(16) . .
C1 P1 C14 102.55(16) . .
C2 P1 C8 105.90(18) . .
C14 P1 C2 111.92(17) . .
C14 P1 C8 105.21(16) . .
C1 P2 C20 116.39(15) . .
C1 P2 C26 116.49(15) . .
C1 P2 C32 102.21(15) . .
C26 P2 C20 103.63(15) . .
C32 P2 C20 111.01(15) . .
C32 P2 C26 106.90(15) . .
C38 P3 C40 103.8(2) . .
C38 P3 C42 102.3(2) . .
C38 P3 Pt1 117.88(14) . .
C40 P3 C42 103.2(2) . .
C40 P3 Pt1 114.35(15) . .
C42 P3 Pt1 113.47(17) . .
C1 Ag1 C18 134.70(11) . 2_444
C1 Ag1 C19 155.35(11) . 2_444
C1 Ag1 Ag1 92.57(8) . 2_444
C1 Ag1 Pt1 41.56(8) . .
C1 Ag1 Pt1 154.54(8) . 2_444
C18 Ag1 Ag1 115.47(8) 2_444 2_444
C18 Ag1 Pt1 130.95(9) 2_444 .
C18 Ag1 Pt1 70.75(7) 2_444 2_444
C19 Ag1 C18 31.43(10) 2_444 2_444
C19 Ag1 Ag1 86.31(8) 2_444 2_444
C19 Ag1 Pt1 123.41(8) 2_444 .
C19 Ag1 Pt1 45.95(8) 2_444 2_444
Ag1 Ag1 Pt1 55.337(10) 2_444 .
Ag1 Ag1 Pt1 70.748(15) 2_444 2_444
Pt1 Ag1 Pt1 126.085(12) 2_444 .
C1 Pt1 P3 165.86(8) . .
C1 Pt1 Ag1 92.70(8) . 2_444
C1 Pt1 Ag1 43.17(8) . .
C19 Pt1 C1 85.89(13) . .
C19 Pt1 P3 95.88(10) . .
C19 Pt1 Ag1 60.68(9) . 2_444
C19 Pt1 Ag1 83.27(9) . .
C37 Pt1 C1 85.68(12) . .
C37 Pt1 C19 164.40(12) . .
C37 Pt1 P3 95.50(9) . .
C37 Pt1 Ag1 106.67(9) . 2_444
C37 Pt1 Ag1 81.60(9) . .
P3 Pt1 Ag1 100.41(3) . 2_444
P3 Pt1 Ag1 150.96(3) . .
Ag1 Pt1 Ag1 53.913(12) 2_444 .
H45A C45 H45B 110.3 . .
C46 C45 H45A 112.8 . .
C46 C45 H45B 112.8 . .
O4 C45 H45A 112.8 . .
O4 C45 H45B 112.8 . .
O4 C45 C46 94.6(10) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
H47A C47 H47B 109.9 . .
C48 C47 H47A 112.3 . .
C48 C47 H47B 112.3 . .
O4 C47 H47A 112.3 . .
O4 C47 H47B 112.3 . .
O4 C47 C48 97.5(10) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48B 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
F1 C44 F3 107.0(4) . .
F1 C44 S1 111.5(3) . .
F2 C44 F1 106.8(4) . .
F2 C44 F3 108.1(4) . .
F2 C44 S1 111.6(3) . .
F3 C44 S1 111.5(3) . .
O1 S1 C44 103.2(2) . .
O1 S1 O2 115.7(2) . .
O1 S1 O3 114.5(2) . .
O2 S1 C44 103.0(2) . .
O3 S1 C44 103.1(2) . .
O3 S1 O2 114.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 P1 1.745(3) .
C1 P2 1.752(3) .
C1 Ag1 2.195(3) .
C1 Pt1 2.128(3) .
C2 C3 1.393(5) .
C2 C7 1.395(6) .
C2 P1 1.809(4) .
C3 H3 0.9500 .
C3 C4 1.392(6) .
C4 H4 0.9500 .
C4 C5 1.368(8) .
C5 H5 0.9500 .
C5 C6 1.387(7) .
C6 H6 0.9500 .
C6 C7 1.380(6) .
C7 H7 0.9500 .
C8 C9 1.394(5) .
C8 C13 1.386(5) .
C8 P1 1.822(3) .
C9 H9 0.9500 .
C9 C10 1.399(6) .
C10 H10 0.9500 .
C10 C11 1.364(7) .
C11 H11 0.9500 .
C11 C12 1.375(7) .
C12 H12 0.9500 .
C12 C13 1.385(5) .
C13 H13 0.9500 .
C14 C15 1.395(5) .
C14 C19 1.416(5) .
C14 P1 1.795(3) .
C15 H15 0.9500 .
C15 C16 1.390(6) .
C16 H16 0.9500 .
C16 C17 1.369(6) .
C17 H17 0.9500 .
C17 C18 1.385(5) .
C18 H18 0.9500 .
C18 C19 1.417(5) .
C18 Ag1 2.675(3) 2_444
C19 Ag1 2.533(3) 2_444
C19 Pt1 2.088(3) .
C20 C21 1.393(5) .
C20 C25 1.397(5) .
C20 P2 1.814(3) .
C21 H21 0.9500 .
C21 C22 1.396(5) .
C22 H22 0.9500 .
C22 C23 1.385(6) .
C23 H23 0.9500 .
C23 C24 1.382(6) .
C24 H24 0.9500 .
C24 C25 1.389(5) .
C25 H25 0.9500 .
C26 C27 1.394(5) .
C26 C31 1.393(5) .
C26 P2 1.812(3) .
C27 H27 0.9500 .
C27 C28 1.388(5) .
C28 H28 0.9500 .
C28 C29 1.382(6) .
C29 H29 0.9500 .
C29 C30 1.373(7) .
C30 H30 0.9500 .
C30 C31 1.394(5) .
C31 H31 0.9500 .
C32 C33 1.394(5) .
C32 C37 1.417(5) .
C32 P2 1.783(3) .
C33 H33 0.9500 .
C33 C34 1.390(5) .
C34 H34 0.9500 .
C34 C35 1.378(6) .
C35 H35 0.9500 .
C35 C36 1.388(5) .
C36 H36 0.9500 .
C36 C37 1.407(5) .
C37 Pt1 2.073(3) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C38 C39 1.502(6) .
C38 P3 1.829(4) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C40 C41 1.461(9) .
C40 P3 1.836(4) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C42 H42C 0.9900 .
C42 H42D 0.9900 .
C42 C43 1.441(9) .
C42 C43A 1.476(19) .
C42 P3 1.842(5) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C43A H43D 0.9800 .
C43A H43E 0.9800 .
C43A H43F 0.9800 .
P3 Pt1 2.2851(9) .
Ag1 C18 2.675(3) 2_444
Ag1 C19 2.533(3) 2_444
Ag1 Ag1 2.7346(7) 2_444
Ag1 Pt1 3.1946(4) .
Ag1 Pt1 2.7833(4) 2_444
Pt1 Ag1 2.7832(4) 2_444
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C45 C46 1.535(14) .
C45 O4 1.500(9) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C47 C48 1.593(14) .
C47 O4 1.443(9) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C44 F1 1.323(5) .
C44 F2 1.316(6) .
C44 F3 1.325(5) .
C44 S1 1.828(4) .
O1 S1 1.431(3) .
O2 S1 1.434(3) .
O3 S1 1.433(3) .
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_4
C2 C3 C4 C5 -1.1(7) . .
C3 C2 C7 C6 0.8(6) . .
C3 C2 P1 C1 -88.0(3) . .
C3 C2 P1 C8 142.6(3) . .
C3 C2 P1 C14 28.4(4) . .
C3 C4 C5 C6 0.8(8) . .
C4 C5 C6 C7 0.2(8) . .
C5 C6 C7 C2 -1.1(7) . .
C7 C2 C3 C4 0.2(6) . .
C7 C2 P1 C1 86.5(3) . .
C7 C2 P1 C8 -43.0(3) . .
C7 C2 P1 C14 -157.1(3) . .
C8 C9 C10 C11 1.2(6) . .
C9 C8 C13 C12 2.5(6) . .
C9 C8 P1 C1 -156.2(3) . .
C9 C8 P1 C2 -27.4(4) . .
C9 C8 P1 C14 91.3(3) . .
C9 C10 C11 C12 0.4(7) . .
C10 C11 C12 C13 -0.5(7) . .
C11 C12 C13 C8 -0.9(6) . .
C13 C8 C9 C10 -2.6(6) . .
C13 C8 P1 C1 29.8(4) . .
C13 C8 P1 C2 158.6(3) . .
C13 C8 P1 C14 -82.8(3) . .
C14 C15 C16 C17 -1.9(6) . .
C15 C14 C19 C18 -4.8(5) . .
C15 C14 C19 Ag1 -94.5(4) . 2_444
C15 C14 C19 Pt1 -177.9(3) . .
C15 C14 P1 C1 154.7(3) . .
C15 C14 P1 C2 31.1(4) . .
C15 C14 P1 C8 -83.5(3) . .
C15 C16 C17 C18 -2.4(6) . .
C16 C17 C18 C19 3.2(6) . .
C16 C17 C18 Ag1 86.1(4) . 2_444
C17 C18 C19 C14 0.4(5) . .
C17 C18 C19 Ag1 113.1(3) . 2_444
C17 C18 C19 Pt1 172.7(3) . .
C19 C14 C15 C16 5.7(5) . .
C19 C14 P1 C1 -30.9(3) . .
C19 C14 P1 C2 -154.5(2) . .
C19 C14 P1 C8 91.0(3) . .
C20 C21 C22 C23 -1.1(5) . .
C21 C20 C25 C24 2.9(5) . .
C21 C20 P2 C1 0.8(3) . .
C21 C20 P2 C26 130.1(3) . .
C21 C20 P2 C32 -115.5(3) . .
C21 C22 C23 C24 1.2(6) . .
C22 C23 C24 C25 0.9(6) . .
C23 C24 C25 C20 -3.0(6) . .
C25 C20 C21 C22 -0.9(5) . .
C25 C20 P2 C1 179.1(3) . .
C25 C20 P2 C26 -51.6(3) . .
C25 C20 P2 C32 62.8(3) . .
C26 C27 C28 C29 -0.1(6) . .
C27 C26 C31 C30 -1.3(6) . .
C27 C26 P2 C1 82.7(3) . .
C27 C26 P2 C20 -46.5(3) . .
C27 C26 P2 C32 -163.9(3) . .
C27 C28 C29 C30 -1.0(7) . .
C28 C29 C30 C31 0.9(7) . .
C29 C30 C31 C26 0.3(7) . .
C31 C26 C27 C28 1.2(5) . .
C31 C26 P2 C1 -93.1(3) . .
C31 C26 P2 C20 137.7(3) . .
C31 C26 P2 C32 20.4(3) . .
C32 C33 C34 C35 0.2(5) . .
C33 C32 C37 C36 0.7(5) . .
C33 C32 C37 Pt1 169.7(3) . .
C33 C32 P2 C1 -151.9(3) . .
C33 C32 P2 C20 -27.2(3) . .
C33 C32 P2 C26 85.2(3) . .
C33 C34 C35 C36 -0.1(6) . .
C34 C35 C36 C37 0.3(6) . .
C35 C36 C37 C32 -0.6(5) . .
C35 C36 C37 Pt1 -168.7(3) . .
C37 C32 C33 C34 -0.5(5) . .
C37 C32 P2 C1 29.4(3) . .
C37 C32 P2 C20 154.2(2) . .
C37 C32 P2 C26 -93.5(3) . .
C39 C38 P3 C40 -41.1(5) . .
C39 C38 P3 C42 66.1(5) . .
C39 C38 P3 Pt1 -168.7(4) . .
C41 C40 P3 C38 179.5(5) . .
C41 C40 P3 C42 73.0(5) . .
C41 C40 P3 Pt1 -50.8(5) . .
C43 C42 P3 C38 168.0(5) . .
C43 C42 P3 C40 -84.4(6) . .
C43 C42 P3 Pt1 40.0(6) . .
C43A C42 P3 C38 -76.2(13) . .
C43A C42 P3 C40 31.4(13) . .
C43A C42 P3 Pt1 155.8(13) . .
P1 C1 P2 C20 78.6(2) . .
P1 C1 P2 C26 -44.1(3) . .
P1 C1 P2 C32 -160.3(2) . .
P1 C2 C3 C4 174.7(3) . .
P1 C2 C7 C6 -173.6(3) . .
P1 C8 C9 C10 -176.7(3) . .
P1 C8 C13 C12 176.6(3) . .
P1 C14 C15 C16 179.6(3) . .
P1 C14 C19 C18 -179.2(2) . .
P1 C14 C19 Ag1 91.0(2) . 2_444
P1 C14 C19 Pt1 7.6(3) . .
P2 C1 P1 C2 -71.8(3) . .
P2 C1 P1 C8 52.4(3) . .
P2 C1 P1 C14 166.5(2) . .
P2 C20 C21 C22 177.4(3) . .
P2 C20 C25 C24 -175.4(3) . .
P2 C26 C27 C28 -174.6(3) . .
P2 C26 C31 C30 174.5(3) . .
P2 C32 C33 C34 -179.1(3) . .
P2 C32 C37 C36 179.4(2) . .
P2 C32 C37 Pt1 -11.7(3) . .
Ag1 C1 P1 C2 57.5(2) . .
Ag1 C1 P1 C8 -178.23(15) . .
Ag1 C1 P1 C14 -64.13(18) . .
Ag1 C1 P2 C20 -53.90(19) . .
Ag1 C1 P2 C26 -176.67(14) . .
Ag1 C1 P2 C32 67.22(16) . .
Ag1 C18 C19 C14 -112.8(3) 2_444 .
Ag1 C18 C19 Pt1 59.6(2) 2_444 .
Pt1 C1 P1 C2 160.52(15) . .
Pt1 C1 P1 C8 -75.22(19) . .
Pt1 C1 P1 C14 38.88(17) . .
Pt1 C1 P2 C20 -154.74(14) . .
Pt1 C1 P2 C26 82.49(19) . .
Pt1 C1 P2 C32 -33.63(17) . .
F1 C44 S1 O1 -64.1(4) . .
F1 C44 S1 O2 56.7(4) . .
F1 C44 S1 O3 176.4(3) . .
F2 C44 S1 O1 176.5(3) . .
F2 C44 S1 O2 -62.7(4) . .
F2 C44 S1 O3 57.0(4) . .
F3 C44 S1 O1 55.5(4) . .
F3 C44 S1 O2 176.2(3) . .
F3 C44 S1 O3 -64.0(4) . .
