#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/76/4067648.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_4067648
loop_
_publ_author_name
'Nakagawa, Takafumi'
'Seino, Hidetake'
'Mizobe, Yasushi'
_publ_section_title
;
 Reactions of Bis(chalcogenolato) Complexes [(η5-C5Me5)Ir(CO)(ETol)2] (E
 = Se, S; Tol =p-Tolyl) with [Pt(PPh3)3]. Formation of Tri- or Dinuclear
 Mixed-Metal Complexes with Bridging Chalcogenido or Chalcogenolato
 Ligands
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2254
_journal_paper_doi               10.1021/om9010609
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C62 H58 Ir O P2 Pt2 S2 '
_chemical_formula_sum            'C62 H58 Ir O P2 Pt2 S2'
_chemical_formula_weight         1527.61
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2007-12-27
_audit_creation_method           'by CrystalStructure 3.8.0'
_audit_update_record             '? [Cp*Ir{Pt(PPh3)}2(m2-CO)(m2-SPh)2] (7')'
_cell_angle_alpha                90.0000
_cell_angle_beta                 114.5349(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.2868(8)
_cell_length_b                   40.900(2)
_cell_length_c                   12.8571(8)
_cell_measurement_reflns_used    11354
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5399.3(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.073
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            48523
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    7.792
_exptl_absorpt_correction_T_max  0.210
_exptl_absorpt_correction_T_min  0.137
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2932.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         6.39
_refine_diff_density_min         -6.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.357
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     675
_refine_ls_number_reflns         12125
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo² + 1.5000σ(Fo²) + 0.1000]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1442
_reflns_number_gt                10940
_reflns_number_total             12125
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om9010609_si_001.cif
_cod_data_source_block           General
_cod_original_cell_volume        5399.4(6)
_cod_original_formula_sum        'C62 H58 Ir O P2 Pt2 S2 '
_cod_database_code               4067648
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+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
Pt(1) Pt 0.24952(3) 0.110830(10) 0.46095(3) 0.02545(8) Uani 1.00 1 d .
Pt(2) Pt 0.11904(3) 0.106670(10) 0.22207(3) 0.02672(8) Uani 1.00 1 d .
Ir(1) Ir 0.20951(3) 0.053050(10) 0.34923(2) 0.02464(8) Uani 1.00 1 d .
S(1) S 0.4044(2) 0.07271(7) 0.4707(2) 0.0233(6) Uani 0.75 1 d P
S(2) S 0.03556(16) 0.12880(4) 0.35282(14) 0.0210(3) Uiso 1.00 1 d .
S(3) S 0.2860(8) 0.0724(2) 0.2282(6) 0.0318(16) Uiso 0.25 1 d P
P(1) P 0.33532(18) 0.14448(5) 0.61189(17) 0.0277(4) Uani 1.00 1 d .
P(2) P 0.06687(17) 0.13799(5) 0.06830(16) 0.0224(4) Uani 1.00 1 d .
O(1) O 0.2510(7) 0.05863(19) 0.1306(6) 0.0404(18) Uiso 0.75 1 d P
O(2) O 0.478(2) 0.0655(6) 0.568(2) 0.048(6) Uiso 0.25 1 d P
C(1) C 0.2081(8) -0.0004(2) 0.3686(9) 0.045(2) Uani 1.00 1 d .
C(2) C 0.1900(10) 0.0153(2) 0.4639(7) 0.048(2) Uani 1.00 1 d .
C(3) C 0.0750(9) 0.0319(2) 0.4202(8) 0.043(2) Uani 1.00 1 d .
C(4) C 0.0174(8) 0.0290(2) 0.3010(8) 0.043(2) Uani 1.00 1 d .
C(5) C 0.0988(9) 0.0087(2) 0.2681(7) 0.041(2) Uani 1.00 1 d .
C(6) C 0.3160(10) -0.0233(2) 0.3780(11) 0.075(3) Uani 1.00 1 d .
C(7) C 0.2810(12) 0.0111(2) 0.5879(9) 0.081(4) Uani 1.00 1 d .
C(8) C 0.0143(13) 0.0496(2) 0.4902(11) 0.074(4) Uani 1.00 1 d .
C(9) C -0.1128(9) 0.0424(2) 0.2185(10) 0.070(3) Uani 1.00 1 d .
C(10) C 0.0761(12) -0.0027(3) 0.1498(8) 0.076(4) Uani 1.00 1 d .
C(11) C 0.2114(10) 0.0697(2) 0.1966(8) 0.026(2) Uiso 0.75 1 d P
C(12) C 0.5053(8) 0.0880(2) 0.4067(7) 0.0229(18) Uiso 0.75 1 d P
C(13) C 0.5742(11) 0.1186(2) 0.4468(9) 0.035(2) Uiso 0.75 1 d P
C(14) C 0.6517(19) 0.1296(5) 0.3992(17) 0.059(6) Uiso 0.75 1 d P
C(15) C 0.6810(15) 0.1099(4) 0.3154(14) 0.044(3) Uiso 0.75 1 d P
C(16) C 0.6147(15) 0.0794(3) 0.2834(12) 0.042(3) Uiso 0.75 1 d P
C(17) C 0.5276(10) 0.0698(2) 0.3254(9) 0.034(2) Uiso 0.75 1 d P
C(18) C 0.0184(6) 0.17205(16) 0.3479(5) 0.0222(17) Uani 1.00 1 d .
C(19) C -0.0765(7) 0.1857(2) 0.3751(6) 0.033(2) Uani 1.00 1 d .
C(20) C -0.0955(9) 0.2193(2) 0.3695(7) 0.046(2) Uani 1.00 1 d .
C(21) C -0.0207(9) 0.2400(2) 0.3369(7) 0.051(2) Uani 1.00 1 d .
C(22) C 0.0745(9) 0.2263(2) 0.3082(6) 0.040(2) Uani 1.00 1 d .
C(23) C 0.0970(7) 0.19256(18) 0.3146(6) 0.0293(19) Uani 1.00 1 d .
C(24) C 0.4206(7) 0.1236(2) 0.7500(7) 0.037(2) Uani 1.00 1 d .
C(25) C 0.3916(8) 0.1292(2) 0.8433(7) 0.041(2) Uani 1.00 1 d .
C(26) C 0.4569(9) 0.1124(2) 0.9443(8) 0.046(2) Uani 1.00 1 d .
C(27) C 0.5604(10) 0.0918(2) 0.9551(9) 0.059(3) Uani 1.00 1 d .
C(28) C 0.5915(10) 0.0865(2) 0.8653(9) 0.063(3) Uani 1.00 1 d .
C(29) C 0.5191(10) 0.1019(2) 0.7609(9) 0.053(3) Uani 1.00 1 d .
C(30) C 0.2184(6) 0.17074(18) 0.6362(6) 0.0261(18) Uani 1.00 1 d .
C(31) C 0.2348(6) 0.20457(18) 0.6519(6) 0.0277(19) Uani 1.00 1 d .
C(32) C 0.1423(7) 0.22331(19) 0.6711(6) 0.031(2) Uani 1.00 1 d .
C(33) C 0.0361(7) 0.2082(2) 0.6782(6) 0.035(2) Uani 1.00 1 d .
C(34) C 0.0202(7) 0.1746(2) 0.6632(6) 0.032(2) Uani 1.00 1 d .
C(35) C 0.1088(6) 0.15622(19) 0.6411(6) 0.0280(19) Uani 1.00 1 d .
C(36) C 0.4605(6) 0.17247(18) 0.6099(5) 0.0249(18) Uani 1.00 1 d .
C(37) C 0.5765(7) 0.1789(2) 0.7044(6) 0.033(2) Uani 1.00 1 d .
C(38) C 0.6700(8) 0.1995(2) 0.6946(7) 0.040(2) Uani 1.00 1 d .
C(39) C 0.6495(8) 0.2139(2) 0.5916(7) 0.040(2) Uani 1.00 1 d .
C(40) C 0.5334(8) 0.2081(2) 0.4976(7) 0.043(2) Uani 1.00 1 d .
C(41) C 0.4411(7) 0.1874(2) 0.5078(7) 0.038(2) Uani 1.00 1 d .
C(42) C 0.2034(7) 0.16296(19) 0.0700(6) 0.0279(19) Uani 1.00 1 d .
C(43) C 0.1956(7) 0.18040(18) -0.0246(6) 0.0288(19) Uani 1.00 1 d .
C(44) C 0.2970(9) 0.1998(2) -0.0206(7) 0.042(2) Uani 1.00 1 d .
C(45) C 0.4093(9) 0.2012(2) 0.0782(8) 0.051(3) Uani 1.00 1 d .
C(46) C 0.4197(8) 0.1834(2) 0.1724(8) 0.057(3) Uani 1.00 1 d .
C(47) C 0.3161(7) 0.1644(2) 0.1701(7) 0.043(2) Uani 1.00 1 d .
C(48) C -0.0653(6) 0.16640(18) 0.0452(5) 0.0248(18) Uani 1.00 1 d .
C(49) C -0.0616(7) 0.19975(18) 0.0216(6) 0.0295(19) Uani 1.00 1 d .
C(50) C -0.1667(8) 0.2201(2) 0.0104(6) 0.040(2) Uani 1.00 1 d .
C(51) C -0.2737(8) 0.2070(2) 0.0227(6) 0.039(2) Uani 1.00 1 d .
C(52) C -0.2783(7) 0.1745(2) 0.0447(7) 0.039(2) Uani 1.00 1 d .
C(53) C -0.1727(7) 0.1546(2) 0.0589(6) 0.030(2) Uani 1.00 1 d .
C(54) C 0.0154(7) 0.11803(18) -0.0706(6) 0.0281(19) Uani 1.00 1 d .
C(55) C -0.1109(8) 0.1204(2) -0.1565(6) 0.035(2) Uani 1.00 1 d .
C(56) C -0.1460(9) 0.1049(2) -0.2607(8) 0.044(2) Uani 1.00 1 d .
C(57) C -0.0570(9) 0.0864(2) -0.2816(8) 0.050(3) Uani 1.00 1 d .
C(58) C 0.0685(9) 0.0835(2) -0.1994(7) 0.042(2) Uani 1.00 1 d .
C(59) C 0.1053(8) 0.0994(2) -0.0942(7) 0.036(2) Uani 1.00 1 d .
C(61) C 0.379(3) 0.0748(8) 0.492(2) 0.015(8) Uiso 0.25 1 d P
C(62) C 0.449(3) 0.0889(8) 0.284(2) 0.039(7) Uiso 0.25 1 d P
C(63) C 0.505(4) 0.1120(11) 0.379(4) 0.060(11) Uiso 0.25 1 d P
C(64) C 0.669(4) 0.1223(11) 0.414(3) 0.030(9) Uiso 0.25 1 d P
C(65) C 0.698(4) 0.1124(10) 0.356(4) 0.043(11) Uiso 0.25 1 d P
C(66) C 0.649(5) 0.0903(16) 0.288(4) 0.064(14) Uiso 0.25 1 d P
C(67) C 0.535(6) 0.0793(14) 0.231(5) 0.085(16) Uiso 0.25 1 d P
C(68) C 0.3886(14) 0.0160(3) 0.0005(12) 0.092(5) Uani 1.00 1 d .
C(69) C 0.4673(17) 0.0020(3) 0.0936(13) 0.097(5) Uani 1.00 1 d .
C(70) C 0.5825(19) -0.0166(4) 0.0948(13) 0.120(7) Uani 1.00 1 d .
H(1) H 0.3070 -0.0304 0.3047 0.088 Uiso 1.00 1 c R
H(2) H 0.3128 -0.0417 0.4219 0.088 Uiso 1.00 1 c R
H(3) H 0.3970 -0.0124 0.4158 0.088 Uiso 1.00 1 c R
H(4) H 0.3492 -0.0034 0.5935 0.088 Uiso 1.00 1 c R
H(5) H 0.2349 0.0023 0.6287 0.088 Uiso 1.00 1 c R
H(6) H 0.3168 0.0317 0.6196 0.088 Uiso 1.00 1 c R
H(7) H 0.0703 0.0481 0.5692 0.107 Uiso 1.00 1 c R
H(8) H -0.0671 0.0398 0.4765 0.107 Uiso 1.00 1 c R
H(9) H 0.0014 0.0720 0.4682 0.107 Uiso 1.00 1 c R
H(10) H -0.1497 0.0558 0.2577 0.081 Uiso 1.00 1 c R
H(11) H -0.1698 0.0247 0.1831 0.081 Uiso 1.00 1 c R
H(12) H -0.1003 0.0550 0.1617 0.081 Uiso 1.00 1 c R
H(13) H -0.0035 0.0065 0.0972 0.098 Uiso 1.00 1 c R
H(14) H 0.0699 -0.0258 0.1466 0.098 Uiso 1.00 1 c R
H(15) H 0.1450 0.0041 0.1306 0.098 Uiso 1.00 1 c R
H(16) H -0.1290 0.1718 0.3978 0.037 Uiso 1.00 1 c R
H(17) H -0.1614 0.2282 0.3890 0.052 Uiso 1.00 1 c R
H(18) H -0.0331 0.2630 0.3342 0.052 Uiso 1.00 1 c R
H(19) H 0.1253 0.2400 0.2831 0.044 Uiso 1.00 1 c R
H(20) H 0.1640 0.1835 0.2970 0.033 Uiso 1.00 1 c R
H(21) H 0.3251 0.1444 0.8368 0.045 Uiso 1.00 1 c R
H(22) H 0.4328 0.1151 1.0064 0.057 Uiso 1.00 1 c R
H(23) H 0.6099 0.0815 1.0262 0.070 Uiso 1.00 1 c R
H(24) H 0.6608 0.0722 0.8730 0.075 Uiso 1.00 1 c R
H(25) H 0.5377 0.0977 0.6965 0.064 Uiso 1.00 1 c R
H(26) H 0.3090 0.2149 0.6493 0.034 Uiso 1.00 1 c R
H(27) H 0.1525 0.2464 0.6796 0.036 Uiso 1.00 1 c R
H(28) H -0.0260 0.2209 0.6926 0.043 Uiso 1.00 1 c R
H(29) H -0.0519 0.1642 0.6692 0.039 Uiso 1.00 1 c R
H(30) H 0.0955 0.1333 0.6290 0.034 Uiso 1.00 1 c R
H(31) H 0.5910 0.1695 0.7762 0.038 Uiso 1.00 1 c R
H(32) H 0.7487 0.2037 0.7597 0.049 Uiso 1.00 1 c R
H(33) H 0.7144 0.2274 0.5849 0.051 Uiso 1.00 1 c R
H(34) H 0.5173 0.2182 0.4265 0.052 Uiso 1.00 1 c R
H(35) H 0.3619 0.1836 0.4428 0.043 Uiso 1.00 1 c R
H(36) H 0.1187 0.1789 -0.0934 0.036 Uiso 1.00 1 c R
H(37) H 0.2889 0.2125 -0.0852 0.055 Uiso 1.00 1 c R
H(38) H 0.4804 0.2144 0.0821 0.068 Uiso 1.00 1 c R
H(39) H 0.4987 0.1834 0.2397 0.071 Uiso 1.00 1 c R
H(40) H 0.3220 0.1527 0.2359 0.053 Uiso 1.00 1 c R
H(41) H 0.0117 0.2085 0.0129 0.035 Uiso 1.00 1 c R
H(42) H -0.1647 0.2427 -0.0054 0.044 Uiso 1.00 1 c R
H(43) H -0.3442 0.2208 0.0153 0.046 Uiso 1.00 1 c R
H(44) H -0.3530 0.1655 0.0504 0.047 Uiso 1.00 1 c R
H(45) H -0.1740 0.1322 0.0781 0.040 Uiso 1.00 1 c R
H(46) H -0.1736 0.1330 -0.1427 0.045 Uiso 1.00 1 c R
H(47) H -0.2324 0.1068 -0.3180 0.056 Uiso 1.00 1 c R
H(48) H -0.0809 0.0761 -0.3537 0.068 Uiso 1.00 1 c R
H(49) H 0.1295 0.0702 -0.2130 0.060 Uiso 1.00 1 c R
H(50) H 0.1926 0.0980 -0.0384 0.047 Uiso 1.00 1 c R
H(52) H 0.4528 0.0040 0.1610 0.121 Uiso 1.00 1 c R
H(53) H 0.6310 -0.0302 0.1584 0.144 Uiso 1.00 1 c R
H(51) H 0.3096 0.0255 -0.0042 0.112 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Ir Ir -1.444 7.990
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.703 8.390
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Pt(2) Pt(1) Ir(1) 57.973(12) yes . .
Pt(2) Pt(1) S(1) 93.43(7) yes . .
Pt(2) Pt(1) S(2) 55.10(4) yes . .
Pt(2) Pt(1) P(1) 145.64(5) yes . .
Pt(2) Pt(1) C(61) 100.6(10) yes . .
Ir(1) Pt(1) S(1) 52.69(6) yes . .
Ir(1) Pt(1) S(2) 93.16(4) yes . .
Ir(1) Pt(1) P(1) 155.79(5) yes . .
Ir(1) Pt(1) C(61) 53.7(8) yes . .
S(1) Pt(1) S(2) 144.43(7) yes . .
S(1) Pt(1) P(1) 108.81(8) yes . .
S(1) Pt(1) C(61) 9.8(12) yes . .
S(2) Pt(1) P(1) 106.76(6) yes . .
S(2) Pt(1) C(61) 146.9(8) yes . .
P(1) Pt(1) C(61) 105.2(9) yes . .
Pt(1) Pt(2) Ir(1) 59.104(12) yes . .
Pt(1) Pt(2) S(2) 52.80(3) yes . .
Pt(1) Pt(2) S(3) 87.11(19) yes . .
Pt(1) Pt(2) P(2) 139.84(5) yes . .
Pt(1) Pt(2) C(11) 99.1(2) yes . .
Ir(1) Pt(2) S(2) 92.41(4) yes . .
Ir(1) Pt(2) S(3) 52.1(2) yes . .
Ir(1) Pt(2) P(2) 155.66(6) yes . .
Ir(1) Pt(2) C(11) 50.8(3) yes . .
S(2) Pt(2) S(3) 138.3(2) yes . .
S(2) Pt(2) P(2) 111.54(7) yes . .
S(2) Pt(2) C(11) 143.2(3) yes . .
S(3) Pt(2) P(2) 106.9(2) yes . .
S(3) Pt(2) C(11) 18.3(3) yes . .
P(2) Pt(2) C(11) 105.2(3) yes . .
Pt(1) Ir(1) Pt(2) 62.924(14) yes . .
Pt(1) Ir(1) S(1) 54.56(8) yes . .
Pt(1) Ir(1) S(3) 91.9(2) yes . .
Pt(1) Ir(1) C(1) 144.6(2) yes . .
Pt(1) Ir(1) C(2) 107.3(2) yes . .
Pt(1) Ir(1) C(3) 96.5(2) yes . .
Pt(1) Ir(1) C(4) 117.6(2) yes . .
Pt(1) Ir(1) C(5) 155.2(3) yes . .
Pt(1) Ir(1) C(11) 98.7(2) yes . .
Pt(1) Ir(1) C(61) 46.5(9) yes . .
Pt(2) Ir(1) S(1) 98.41(7) yes . .
Pt(2) Ir(1) S(3) 55.8(2) yes . .
Pt(2) Ir(1) C(1) 149.9(2) yes . .
Pt(2) Ir(1) C(2) 149.8(3) yes . .
Pt(2) Ir(1) C(3) 114.4(2) yes . .
Pt(2) Ir(1) C(4) 96.4(2) yes . .
Pt(2) Ir(1) C(5) 112.8(2) yes . .
Pt(2) Ir(1) C(11) 46.2(2) yes . .
Pt(2) Ir(1) C(61) 99.0(8) yes . .
S(1) Ir(1) S(3) 78.8(2) yes . .
S(1) Ir(1) C(1) 109.1(2) yes . .
S(1) Ir(1) C(2) 97.3(2) yes . .
S(1) Ir(1) C(3) 119.1(2) yes . .
S(1) Ir(1) C(4) 155.6(2) yes . .
S(1) Ir(1) C(5) 145.2(2) yes . .
S(1) Ir(1) C(11) 98.5(2) yes . .
S(1) Ir(1) C(61) 12.4(11) yes . .
S(3) Ir(1) C(1) 117.2(3) yes . .
S(3) Ir(1) C(2) 153.4(3) yes . .
S(3) Ir(1) C(3) 161.8(2) yes . .
S(3) Ir(1) C(4) 125.6(3) yes . .
S(3) Ir(1) C(5) 105.7(3) yes . .
S(3) Ir(1) C(11) 20.5(3) yes . .
S(3) Ir(1) C(61) 89.2(11) yes . .
C(1) Ir(1) C(2) 38.9(4) yes . .
C(1) Ir(1) C(3) 62.2(3) yes . .
C(1) Ir(1) C(4) 62.6(3) yes . .
C(1) Ir(1) C(5) 37.5(2) yes . .
C(1) Ir(1) C(11) 115.7(4) yes . .
C(1) Ir(1) C(61) 110.4(8) yes . .
C(2) Ir(1) C(3) 35.6(3) yes . .
C(2) Ir(1) C(4) 61.4(3) yes . .
C(2) Ir(1) C(5) 63.0(3) yes . .
C(2) Ir(1) C(11) 154.0(3) yes . .
C(2) Ir(1) C(61) 91.0(10) yes . .
C(3) Ir(1) C(4) 36.5(3) yes . .
C(3) Ir(1) C(5) 61.9(3) yes . .
C(3) Ir(1) C(11) 141.4(3) yes . .
C(3) Ir(1) C(61) 108.3(11) yes . .
C(4) Ir(1) C(5) 37.6(3) yes . .
C(4) Ir(1) C(11) 105.8(3) yes . .
C(4) Ir(1) C(61) 144.6(11) yes . .
C(5) Ir(1) C(11) 92.7(3) yes . .
C(5) Ir(1) C(61) 148.0(9) yes . .
C(11) Ir(1) C(61) 107.9(11) yes . .
Pt(1) S(1) Ir(1) 72.75(8) yes . .
Pt(1) S(1) O(2) 113.6(14) yes . .
Pt(1) S(1) C(12) 110.8(3) yes . .
Pt(1) S(1) C(61) 45(3) yes . .
Ir(1) S(1) O(2) 133.1(13) yes . .
Ir(1) S(1) C(12) 115.8(2) yes . .
Ir(1) S(1) C(61) 80(3) yes . .
O(2) S(1) C(12) 105.2(14) yes . .
O(2) S(1) C(61) 77(3) yes . .
C(12) S(1) C(61) 149(4) yes . .
Pt(1) S(2) Pt(2) 72.10(5) yes . .
Pt(1) S(2) C(18) 113.7(2) yes . .
Pt(2) S(2) C(18) 114.6(2) yes . .
Pt(2) S(3) Ir(1) 72.1(3) yes . .
Pt(2) S(3) O(1) 108.4(5) yes . .
Pt(2) S(3) C(11) 51.8(9) yes . .
Pt(2) S(3) C(62) 117.7(12) yes . .
Ir(1) S(3) O(1) 118.7(6) yes . .
Ir(1) S(3) C(11) 70.2(11) yes . .
Ir(1) S(3) C(62) 118.9(13) yes . .
O(1) S(3) C(11) 66.2(11) yes . .
O(1) S(3) C(62) 113.9(15) yes . .
C(11) S(3) C(62) 165.2(15) yes . .
Pt(1) P(1) C(24) 114.5(2) yes . .
Pt(1) P(1) C(30) 115.2(2) yes . .
Pt(1) P(1) C(36) 115.5(2) yes . .
C(24) P(1) C(30) 103.5(4) yes . .
C(24) P(1) C(36) 101.9(3) yes . .
C(30) P(1) C(36) 104.6(3) yes . .
Pt(2) P(2) C(42) 113.5(2) yes . .
Pt(2) P(2) C(48) 114.3(2) yes . .
Pt(2) P(2) C(54) 118.2(2) yes . .
C(42) P(2) C(48) 105.9(3) yes . .
C(42) P(2) C(54) 100.6(3) yes . .
C(48) P(2) C(54) 102.7(3) yes . .
S(3) O(1) C(11) 36.3(6) yes . .
S(1) O(2) C(61) 23(2) yes . .
Ir(1) C(1) C(2) 70.8(4) yes . .
Ir(1) C(1) C(5) 71.2(4) yes . .
Ir(1) C(1) C(6) 125.9(7) yes . .
C(2) C(1) C(5) 106.0(8) yes . .
C(2) C(1) C(6) 126.5(8) yes . .
C(5) C(1) C(6) 127.5(10) yes . .
Ir(1) C(2) C(1) 70.3(5) yes . .
Ir(1) C(2) C(3) 73.6(6) yes . .
Ir(1) C(2) C(7) 124.9(7) yes . .
C(1) C(2) C(3) 108.2(7) yes . .
C(1) C(2) C(7) 124.3(9) yes . .
C(3) C(2) C(7) 127.3(10) yes . .
Ir(1) C(3) C(2) 70.8(7) yes . .
Ir(1) C(3) C(4) 70.9(6) yes . .
Ir(1) C(3) C(8) 127.1(7) yes . .
C(2) C(3) C(4) 109.8(9) yes . .
C(2) C(3) C(8) 125.4(8) yes . .
C(4) C(3) C(8) 124.7(8) yes . .
Ir(1) C(4) C(3) 72.6(5) yes . .
Ir(1) C(4) C(5) 70.5(5) yes . .
Ir(1) C(4) C(9) 125.9(7) yes . .
C(3) C(4) C(5) 108.1(7) yes . .
C(3) C(4) C(9) 127.7(10) yes . .
C(5) C(4) C(9) 124.1(9) yes . .
Ir(1) C(5) C(1) 71.2(4) yes . .
Ir(1) C(5) C(4) 71.9(4) yes . .
Ir(1) C(5) C(10) 123.9(8) yes . .
C(1) C(5) C(4) 107.9(8) yes . .
C(1) C(5) C(10) 123.8(9) yes . .
C(4) C(5) C(10) 128.2(8) yes . .
Pt(2) C(11) Ir(1) 83.1(4) yes . .
Pt(2) C(11) S(3) 109.9(10) yes . .
Pt(2) C(11) O(1) 142.8(8) yes . .
Ir(1) C(11) S(3) 89.2(10) yes . .
Ir(1) C(11) O(1) 134.1(7) yes . .
S(3) C(11) O(1) 77.4(12) yes . .
S(1) C(12) C(13) 119.5(8) yes . .
S(1) C(12) C(17) 120.9(7) yes . .
S(1) C(12) C(62) 116.2(16) yes . .
S(1) C(12) C(63) 125(3) yes . .
C(13) C(12) C(17) 119.4(10) yes . .
C(13) C(12) C(62) 107.1(16) yes . .
C(13) C(12) C(63) 40(2) yes . .
C(17) C(12) C(62) 47.5(15) yes . .
C(17) C(12) C(63) 103(3) yes . .
C(62) C(12) C(63) 70(2) yes . .
C(12) C(13) C(14) 119.0(13) yes . .
C(12) C(13) C(63) 46(2) yes . .
C(12) C(13) C(64) 112(2) yes . .
C(14) C(13) C(63) 97(4) yes . .
C(14) C(13) C(64) 16(2) yes . .
C(63) C(13) C(64) 102(4) yes . .
C(13) C(14) C(15) 122.1(16) yes . .
C(13) C(14) C(63) 32.7(18) yes . .
C(13) C(14) C(64) 77(9) yes . .
C(13) C(14) C(65) 122(3) yes . .
C(15) C(14) C(63) 99(2) yes . .
C(15) C(14) C(64) 74(8) yes . .
C(15) C(14) C(65) 15(2) yes . .
C(63) C(14) C(64) 90(8) yes . .
C(63) C(14) C(65) 106(3) yes . .
C(64) C(14) C(65) 61(9) yes . .
C(14) C(15) C(16) 115.8(18) yes . .
C(14) C(15) C(64) 14.2(18) yes . .
C(14) C(15) C(65) 39(5) yes . .
C(14) C(15) C(66) 127(5) yes . .
C(16) C(15) C(64) 110(2) yes . .
C(16) C(15) C(65) 115(6) yes . .
C(16) C(15) C(66) 11(4) yes . .
C(64) C(15) C(65) 28(6) yes . .
C(64) C(15) C(66) 120(5) yes . .
C(65) C(15) C(66) 122(7) yes . .
C(15) C(16) C(17) 121.2(15) yes . .
C(15) C(16) C(65) 15(2) yes . .
C(15) C(16) C(66) 17(6) yes . .
C(15) C(16) C(67) 119(4) yes . .
C(17) C(16) C(65) 110(2) yes . .
C(17) C(16) C(66) 138(7) yes . .
C(17) C(16) C(67) 68(5) yes . .
C(65) C(16) C(66) 29(6) yes . .
C(65) C(16) C(67) 126(4) yes . .
C(66) C(16) C(67) 121(6) yes . .
C(12) C(17) C(16) 122.1(10) yes . .
C(12) C(17) C(62) 68(2) yes . .
C(12) C(17) C(66) 110(2) yes . .
C(12) C(17) C(67) 130(2) yes . .
C(16) C(17) C(62) 100(2) yes . .
C(16) C(17) C(66) 12(2) yes . .
C(16) C(17) C(67) 38(2) yes . .
C(62) C(17) C(66) 95(2) yes . .
C(62) C(17) C(67) 73(3) yes . .
C(66) C(17) C(67) 44(2) yes . .
S(2) C(18) C(19) 118.6(6) yes . .
S(2) C(18) C(23) 121.9(6) yes . .
C(19) C(18) C(23) 119.4(6) yes . .
C(18) C(19) C(20) 120.5(8) yes . .
C(19) C(20) C(21) 121.4(10) yes . .
C(20) C(21) C(22) 118.3(8) yes . .
C(21) C(22) C(23) 121.6(9) yes . .
C(18) C(23) C(22) 118.8(8) yes . .
P(1) C(24) C(25) 122.7(6) yes . .
P(1) C(24) C(29) 118.2(8) yes . .
C(25) C(24) C(29) 119.1(8) yes . .
C(24) C(25) C(26) 120.3(8) yes . .
C(25) C(26) C(27) 119.3(10) yes . .
C(26) C(27) C(28) 120.8(9) yes . .
C(27) C(28) C(29) 119.5(10) yes . .
C(24) C(29) C(28) 120.7(11) yes . .
P(1) C(30) C(31) 123.0(6) yes . .
P(1) C(30) C(35) 118.3(5) yes . .
C(31) C(30) C(35) 118.7(7) yes . .
C(30) C(31) C(32) 120.3(7) yes . .
C(31) C(32) C(33) 119.9(7) yes . .
C(32) C(33) C(34) 119.7(8) yes . .
C(33) C(34) C(35) 120.6(8) yes . .
C(30) C(35) C(34) 120.7(7) yes . .
P(1) C(36) C(37) 124.0(6) yes . .
P(1) C(36) C(41) 118.2(4) yes . .
C(37) C(36) C(41) 117.7(7) yes . .
C(36) C(37) C(38) 120.6(7) yes . .
C(37) C(38) C(39) 120.8(6) yes . .
C(38) C(39) C(40) 119.0(9) yes . .
C(39) C(40) C(41) 119.8(8) yes . .
C(36) C(41) C(40) 122.0(6) yes . .
P(2) C(42) C(43) 122.0(4) yes . .
P(2) C(42) C(47) 118.4(6) yes . .
C(43) C(42) C(47) 119.6(7) yes . .
C(42) C(43) C(44) 121.2(6) yes . .
C(43) C(44) C(45) 119.4(9) yes . .
C(44) C(45) C(46) 120.1(9) yes . .
C(45) C(46) C(47) 120.8(7) yes . .
C(42) C(47) C(46) 118.9(8) yes . .
P(2) C(48) C(49) 124.2(6) yes . .
P(2) C(48) C(53) 117.4(5) yes . .
C(49) C(48) C(53) 118.3(7) yes . .
C(48) C(49) C(50) 119.9(8) yes . .
C(49) C(50) C(51) 119.7(7) yes . .
C(50) C(51) C(52) 120.6(8) yes . .
C(51) C(52) C(53) 119.5(9) yes . .
C(48) C(53) C(52) 121.8(7) yes . .
P(2) C(54) C(55) 123.2(7) yes . .
P(2) C(54) C(59) 119.4(5) yes . .
C(55) C(54) C(59) 117.4(7) yes . .
C(54) C(55) C(56) 121.5(8) yes . .
C(55) C(56) C(57) 120.3(7) yes . .
C(56) C(57) C(58) 120.1(9) yes . .
C(57) C(58) C(59) 120.0(10) yes . .
C(54) C(59) C(58) 120.8(7) yes . .
Pt(1) C(61) Ir(1) 79.7(10) yes . .
Pt(1) C(61) S(1) 125(4) yes . .
Pt(1) C(61) O(2) 139(2) yes . .
Ir(1) C(61) S(1) 88(3) yes . .
Ir(1) C(61) O(2) 138(2) yes . .
S(1) C(61) O(2) 80(4) yes . .
S(3) C(62) C(12) 110(2) yes . .
S(3) C(62) C(17) 113(2) yes . .
S(3) C(62) C(63) 126(3) yes . .
S(3) C(62) C(67) 119(3) yes . .
C(12) C(62) C(17) 64.1(16) yes . .
C(12) C(62) C(63) 42(2) yes . .
C(12) C(62) C(67) 115(3) yes . .
C(17) C(62) C(63) 94(2) yes . .
C(17) C(62) C(67) 59(3) yes . .
C(63) C(62) C(67) 115(3) yes . .
C(12) C(63) C(13) 94(3) yes . .
C(12) C(63) C(14) 119(3) yes . .
C(12) C(63) C(62) 68(2) yes . .
C(12) C(63) C(64) 107(3) yes . .
C(13) C(63) C(14) 50(2) yes . .
C(13) C(63) C(62) 150(4) yes . .
C(13) C(63) C(64) 46(3) yes . .
C(14) C(63) C(62) 117(4) yes . .
C(14) C(63) C(64) 12.0(16) yes . .
C(62) C(63) C(64) 115(4) yes . .
C(13) C(64) C(14) 87(9) yes . .
C(13) C(64) C(15) 130(3) yes . .
C(13) C(64) C(63) 31(2) yes . .
C(13) C(64) C(65) 138(4) yes . .
C(14) C(64) C(15) 92(8) yes . .
C(14) C(64) C(63) 78(7) yes . .
C(14) C(64) C(65) 101(9) yes . .
C(15) C(64) C(63) 99(2) yes . .
C(15) C(64) C(65) 12(2) yes . .
C(63) C(64) C(65) 110(4) yes . .
C(14) C(65) C(15) 126(7) yes . .
C(14) C(65) C(16) 119(3) yes . .
C(14) C(65) C(64) 18(2) yes . .
C(14) C(65) C(66) 130(5) yes . .
C(15) C(65) C(16) 50(4) yes . .
C(15) C(65) C(64) 140(8) yes . .
C(15) C(65) C(66) 38(5) yes . .
C(16) C(65) C(64) 116(4) yes . .
C(16) C(65) C(66) 13(3) yes . .
C(64) C(65) C(66) 129(6) yes . .
C(15) C(66) C(16) 152(10) yes . .
C(15) C(66) C(17) 122(6) yes . .
C(15) C(66) C(65) 20(3) yes . .
C(15) C(66) C(67) 134(7) yes . .
C(16) C(66) C(17) 30(5) yes . .
C(16) C(66) C(65) 138(10) yes . .
C(16) C(66) C(67) 36(4) yes . .
C(17) C(66) C(65) 109(5) yes . .
C(17) C(66) C(67) 46(4) yes . .
C(65) C(66) C(67) 137(6) yes . .
C(16) C(67) C(17) 74(4) yes . .
C(16) C(67) C(62) 108(6) yes . .
C(16) C(67) C(66) 23(3) yes . .
C(17) C(67) C(62) 48(3) yes . .
C(17) C(67) C(66) 90(4) yes . .
C(62) C(67) C(66) 110(5) yes . .
C(69) C(68) C(70) 120.0(17) yes . 65503
C(68) C(69) C(70) 119.6(17) yes . .
C(68) C(70) C(69) 120.0(13) yes 65503 .
C(1) C(6) H(1) 111.2(11) no . .
C(1) C(6) H(2) 108.2(15) no . .
C(1) C(6) H(3) 108.9(11) no . .
H(1) C(6) H(2) 109.5(14) no . .
H(1) C(6) H(3) 109.5(19) no . .
H(2) C(6) H(3) 109.5(14) no . .
C(2) C(7) H(4) 109.0(12) no . .
C(2) C(7) H(5) 109.8(12) no . .
C(2) C(7) H(6) 109.6(11) no . .
H(4) C(7) H(5) 109.5(15) no . .
H(4) C(7) H(6) 109.5(16) no . .
H(5) C(7) H(6) 109.5(17) no . .
C(3) C(8) H(7) 109.8(15) no . .
C(3) C(8) H(8) 109.2(13) no . .
C(3) C(8) H(9) 109.4(17) no . .
H(7) C(8) H(8) 109(2) no . .
H(7) C(8) H(9) 109.5(15) no . .
H(8) C(8) H(9) 109.5(17) no . .
C(4) C(9) H(10) 110.4(12) no . .
C(4) C(9) H(11) 109.1(11) no . .
C(4) C(9) H(12) 108.9(12) no . .
H(10) C(9) H(11) 109.5(16) no . .
H(10) C(9) H(12) 109.5(15) no . .
H(11) C(9) H(12) 109.5(16) no . .
C(5) C(10) H(13) 108.1(14) no . .
C(5) C(10) H(14) 109.4(12) no . .
C(5) C(10) H(15) 111.0(11) no . .
H(13) C(10) H(14) 109.5(14) no . .
H(13) C(10) H(15) 109.5(16) no . .
H(14) C(10) H(15) 109.5(18) no . .
C(18) C(19) H(16) 119.2(9) no . .
C(20) C(19) H(16) 120.3(10) no . .
C(19) C(20) H(17) 119.1(11) no . .
C(21) C(20) H(17) 119.6(10) no . .
C(20) C(21) H(18) 121.2(13) no . .
C(22) C(21) H(18) 120.5(13) no . .
C(21) C(22) H(19) 119.6(10) no . .
C(23) C(22) H(19) 118.9(11) no . .
C(18) C(23) H(20) 120.3(8) no . .
C(22) C(23) H(20) 120.9(10) no . .
C(24) C(25) H(21) 119.6(9) no . .
C(26) C(25) H(21) 120.1(11) no . .
C(25) C(26) H(22) 120.4(11) no . .
C(27) C(26) H(22) 120.3(10) no . .
C(26) C(27) H(23) 119.7(15) no . .
C(28) C(27) H(23) 119.5(14) no . .
C(27) C(28) H(24) 120.2(13) no . .
C(29) C(28) H(24) 120.3(15) no . .
C(24) C(29) H(25) 119.1(10) no . .
C(28) C(29) H(25) 120.2(12) no . .
C(30) C(31) H(26) 120.0(9) no . .
C(32) C(31) H(26) 119.8(8) no . .
C(31) C(32) H(27) 120.1(10) no . .
C(33) C(32) H(27) 120.0(10) no . .
C(32) C(33) H(28) 120.0(9) no . .
C(34) C(33) H(28) 120.3(10) no . .
C(33) C(34) H(29) 119.8(10) no . .
C(35) C(34) H(29) 119.6(9) no . .
C(30) C(35) H(30) 119.6(9) no . .
C(34) C(35) H(30) 119.7(9) no . .
C(36) C(37) H(31) 119.4(9) no . .
C(38) C(37) H(31) 120.0(8) no . .
C(37) C(38) H(32) 119.7(11) no . .
C(39) C(38) H(32) 119.5(11) no . .
C(38) C(39) H(33) 120.5(8) no . .
C(40) C(39) H(33) 120.5(10) no . .
C(39) C(40) H(34) 119.9(11) no . .
C(41) C(40) H(34) 120.3(9) no . .
C(36) C(41) H(35) 118.9(10) no . .
C(40) C(41) H(35) 119.1(10) no . .
C(42) C(43) H(36) 119.0(9) no . .
C(44) C(43) H(36) 119.7(9) no . .
C(43) C(44) H(37) 120.4(9) no . .
C(45) C(44) H(37) 120.2(11) no . .
C(44) C(45) H(38) 120.5(12) no . .
C(46) C(45) H(38) 119.4(10) no . .
C(45) C(46) H(39) 120.2(13) no . .
C(47) C(46) H(39) 119.0(13) no . .
C(42) C(47) H(40) 120.2(10) no . .
C(46) C(47) H(40) 120.9(8) no . .
C(48) C(49) H(41) 119.9(9) no . .
C(50) C(49) H(41) 120.2(8) no . .
C(49) C(50) H(42) 120.3(11) no . .
C(51) C(50) H(42) 120.0(11) no . .
C(50) C(51) H(43) 119.3(10) no . .
C(52) C(51) H(43) 120.1(11) no . .
C(51) C(52) H(44) 120.2(10) no . .
C(53) C(52) H(44) 120.2(10) no . .
C(48) C(53) H(45) 118.7(9) no . .
C(52) C(53) H(45) 119.5(10) no . .
C(54) C(55) H(46) 119.0(9) no . .
C(56) C(55) H(46) 119.5(8) no . .
C(55) C(56) H(47) 120.2(12) no . .
C(57) C(56) H(47) 119.5(11) no . .
C(56) C(57) H(48) 120.1(10) no . .
C(58) C(57) H(48) 119.7(13) no . .
C(57) C(58) H(49) 120.2(10) no . .
C(59) C(58) H(49) 119.8(9) no . .
C(54) C(59) H(50) 119.2(10) no . .
C(58) C(59) H(50) 120.0(11) no . .
C(69) C(68) H(51) 120.4 no . .
C(70) C(68) H(51) 119.5 no 65503 .
C(68) C(69) H(52) 120(2) no . .
C(70) C(69) H(52) 120.8(16) no . .
C(68) C(70) H(53) 120.4 no 65503 .
C(69) C(70) H(53) 119.4 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Pt(1) Pt(2) 2.8061(4) yes .
Pt(1) Ir(1) 2.7043(5) yes .
Pt(1) S(1) 2.307(3) yes .
Pt(1) S(2) 2.3487(15) yes .
Pt(1) P(1) 2.2444(19) yes .
Pt(1) C(61) 2.00(3) yes .
Pt(2) Ir(1) 2.6718(5) yes .
Pt(2) S(2) 2.418(2) yes .
Pt(2) S(3) 2.324(9) yes .
Pt(2) P(2) 2.220(2) yes .
Pt(2) C(11) 1.942(11) yes .
Ir(1) S(1) 2.252(2) yes .
Ir(1) S(3) 2.215(10) yes .
Ir(1) C(1) 2.202(8) yes .
Ir(1) C(2) 2.209(10) yes .
Ir(1) C(3) 2.244(12) yes .
Ir(1) C(4) 2.222(9) yes .
Ir(1) C(5) 2.203(8) yes .
Ir(1) C(11) 2.085(11) yes .
Ir(1) C(61) 2.22(3) yes .
S(1) O(2) 1.21(2) yes .
S(1) C(12) 1.771(12) yes .
S(1) C(61) 0.48(4) yes .
S(2) C(18) 1.778(6) yes .
S(3) O(1) 1.279(11) yes .
S(3) C(11) 0.776(12) yes .
S(3) C(62) 1.80(3) yes .
P(1) C(24) 1.841(8) yes .
P(1) C(30) 1.826(8) yes .
P(1) C(36) 1.827(8) yes .
P(2) C(42) 1.841(8) yes .
P(2) C(48) 1.815(7) yes .
P(2) C(54) 1.825(7) yes .
O(1) C(11) 1.199(15) yes .
O(2) C(61) 1.20(3) yes .
C(1) C(2) 1.470(15) yes .
C(1) C(5) 1.417(11) yes .
C(1) C(6) 1.501(14) yes .
C(2) C(3) 1.364(14) yes .
C(2) C(7) 1.506(12) yes .
C(3) C(4) 1.400(13) yes .
C(3) C(8) 1.52(2) yes .
C(4) C(5) 1.426(15) yes .
C(4) C(9) 1.514(12) yes .
C(5) C(10) 1.507(15) yes .
C(12) C(13) 1.452(14) yes .
C(12) C(17) 1.388(16) yes .
C(12) C(62) 1.43(3) yes .
C(12) C(63) 1.05(4) yes .
C(13) C(14) 1.34(2) yes .
C(13) C(63) 0.94(4) yes .
C(13) C(64) 1.31(5) yes .
C(14) C(15) 1.49(3) yes .
C(14) C(63) 1.72(5) yes .
C(14) C(64) 0.37(4) yes .
C(14) C(65) 1.15(6) yes .
C(15) C(16) 1.42(2) yes .
C(15) C(64) 1.43(5) yes .
C(15) C(65) 0.48(5) yes .
C(15) C(66) 0.89(6) yes .
C(16) C(17) 1.36(2) yes .
C(16) C(65) 1.69(4) yes .
C(16) C(66) 0.58(6) yes .
C(16) C(67) 0.87(5) yes .
C(17) C(62) 1.14(3) yes .
C(17) C(66) 1.83(7) yes .
C(17) C(67) 1.31(7) yes .
C(18) C(19) 1.373(12) yes .
C(18) C(23) 1.411(12) yes .
C(19) C(20) 1.392(12) yes .
C(20) C(21) 1.376(15) yes .
C(21) C(22) 1.390(16) yes .
C(22) C(23) 1.398(11) yes .
C(24) C(25) 1.388(14) yes .
C(24) C(29) 1.385(14) yes .
C(25) C(26) 1.381(12) yes .
C(26) C(27) 1.400(15) yes .
C(27) C(28) 1.356(19) yes .
C(28) C(29) 1.397(14) yes .
C(30) C(31) 1.399(10) yes .
C(30) C(35) 1.398(11) yes .
C(31) C(32) 1.398(12) yes .
C(32) C(33) 1.384(12) yes .
C(33) C(34) 1.391(11) yes .
C(34) C(35) 1.371(12) yes .
C(36) C(37) 1.392(8) yes .
C(36) C(41) 1.381(12) yes .
C(37) C(38) 1.395(13) yes .
C(38) C(39) 1.379(13) yes .
C(39) C(40) 1.385(10) yes .
C(40) C(41) 1.389(14) yes .
C(42) C(43) 1.381(11) yes .
C(42) C(47) 1.385(9) yes .
C(43) C(44) 1.376(13) yes .
C(44) C(45) 1.374(11) yes .
C(45) C(46) 1.377(16) yes .
C(46) C(47) 1.393(14) yes .
C(48) C(49) 1.402(10) yes .
C(48) C(53) 1.383(12) yes .
C(49) C(50) 1.406(12) yes .
C(50) C(51) 1.390(14) yes .
C(51) C(52) 1.364(13) yes .
C(52) C(53) 1.391(12) yes .
C(54) C(55) 1.397(9) yes .
C(54) C(59) 1.399(13) yes .
C(55) C(56) 1.383(13) yes .
C(56) C(57) 1.370(16) yes .
C(57) C(58) 1.376(12) yes .
C(58) C(59) 1.400(12) yes .
C(62) C(63) 1.46(5) yes .
C(62) C(67) 1.46(9) yes .
C(63) C(64) 1.76(6) yes .
C(64) C(65) 1.03(8) yes .
C(65) C(66) 1.22(7) yes .
C(66) C(67) 1.27(7) yes .
C(68) C(69) 1.292(19) yes .
C(68) C(70) 1.39(2) yes 65503
C(69) C(70) 1.50(2) yes .
C(6) H(1) 0.95(2) no .
C(6) H(2) 0.950(17) no .
C(6) H(3) 0.950(13) no .
C(7) H(4) 0.950(19) no .
C(7) H(5) 0.95(2) no .
C(7) H(6) 0.950(15) no .
C(8) H(7) 0.950(16) no .
C(8) H(8) 0.95(2) no .
C(8) H(9) 0.950(16) no .
C(9) H(10) 0.950(19) no .
C(9) H(11) 0.950(14) no .
C(9) H(12) 0.950(19) no .
C(10) H(13) 0.950(15) no .
C(10) H(14) 0.950(17) no .
C(10) H(15) 0.95(2) no .
C(19) H(16) 0.950(13) no .
C(20) H(17) 0.950(16) no .
C(21) H(18) 0.950(12) no .
C(22) H(19) 0.950(14) no .
C(23) H(20) 0.950(13) no .
C(25) H(21) 0.950(13) no .
C(26) H(22) 0.950(17) no .
C(27) H(23) 0.950(14) no .
C(28) H(24) 0.950(16) no .
C(29) H(25) 0.950(18) no .
C(31) H(26) 0.950(11) no .
C(32) H(27) 0.950(10) no .
C(33) H(28) 0.950(13) no .
C(34) H(29) 0.950(12) no .
C(35) H(30) 0.950(10) no .
C(37) H(31) 0.950(11) no .
C(38) H(32) 0.950(10) no .
C(39) H(33) 0.950(14) no .
C(40) H(34) 0.950(13) no .
C(41) H(35) 0.950(9) no .
C(43) H(36) 0.950(8) no .
C(44) H(37) 0.950(13) no .
C(45) H(38) 0.950(15) no .
C(46) H(39) 0.950(11) no .
C(47) H(40) 0.950(13) no .
C(49) H(41) 0.950(13) no .
C(50) H(42) 0.950(12) no .
C(51) H(43) 0.950(13) no .
C(52) H(44) 0.950(13) no .
C(53) H(45) 0.950(11) no .
C(55) H(46) 0.950(13) no .
C(56) H(47) 0.950(11) no .
C(57) H(48) 0.950(14) no .
C(58) H(49) 0.950(15) no .
C(59) H(50) 0.950(10) no .
C(68) H(51) 0.950 no .
C(69) H(52) 0.95(2) no .
C(70) H(53) 0.950 no .
