#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:28:49 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288758 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/03/1570361.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_1570361
loop_
_publ_author_name
'Hashimoto, Yoshihisa'
'Katagiri, Yuri'
'Tanaka, Yuya'
'Yoshizawa, Michito'
_publ_section_title
;
 Solution-state mechanochromic luminescence of Pt(ii)-complexes displayed
 within micellar aromatic capsules.
;
_journal_issue                   48
_journal_name_full               'Chemical science'
_journal_page_first              14211
_journal_page_last               14216
_journal_paper_doi               10.1039/d3sc04613c
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         '2(C25 H15 F3 N2 Pt), C2 H6 O S'
_chemical_formula_sum            'C52 H36 F6 N4 O Pt2 S'
_chemical_formula_weight         1269.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-11-05
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-11-07 deposited with the CCDC.	2023-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.3630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.85760(10)
_cell_length_b                   32.2146(4)
_cell_length_c                   31.0202(3)
_cell_measurement_reflns_used    53954
_cell_measurement_temperature    93(3)
_cell_measurement_theta_max      76.6810
_cell_measurement_theta_min      2.7040
_cell_volume                     8843.90(17)
_computing_cell_refinement       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00 -31.00   0.50    0.11    -- -102.75  61.00  30.00   64
  2  ω    -61.00 -32.00   0.50    0.11    -- -102.75  61.00   0.00   58
  3  ω    -67.00 -42.00   0.50    0.11    -- -102.75  61.00 -30.00   50
  4  ω    -67.00 -36.00   0.50    0.11    -- -102.75  61.00 -90.00   62
  5  ω    -62.00 -31.00   0.50    0.11    -- -102.75  61.00-150.00   62
  6  ω    -27.00  25.00   0.50    0.05    --  -47.66  19.00 -90.00  104
  7  ω    -27.00  24.00   0.50    0.05    --  -47.66  19.00 -30.00  102
  8  ω    -25.00  23.00   0.50    0.05    --  -47.66  19.00  90.00   96
  9  ω     95.00 125.00   0.50    0.11    --  102.75  15.00 -90.00   60
 10  ω    145.00 175.00   0.50    0.11    --  102.75  15.00 -90.00   60
 11  ω    144.00 170.00   0.50    0.11    --  102.75  61.00-120.00   52
 12  ω     89.00 127.00   0.50    0.11    --  102.75  61.00-120.00   76
 13  ω     55.00 119.00   0.50    0.05    --   47.66 160.00 -46.00  128
 14  ω     84.00 158.00   0.50    0.11    --  102.75 117.00 162.00  148
 15  ω     38.00  75.00   0.50    0.11    --  102.75 -61.00  90.00   74
 16  ω     31.00 103.00   0.50    0.11    --  102.75 -77.00  90.00  144
 17  ω     67.00 101.00   0.50    0.11    --  102.75 -77.00  30.00   68
 18  ω     12.00  89.00   0.50    0.05    --   47.66-117.00  74.00  154
 19  ω     31.00 109.00   0.50    0.11    --  102.75-117.00  74.00  156
 20  ω     80.00 134.00   0.50    0.11    --  102.75-160.00 -77.00  108
 21  ω     36.00 116.00   0.50    0.05    --   47.66-160.00 -77.00  160
 22  ω   -117.00 -35.00   0.50    0.05    --  -47.66 -57.00 -30.00  164
 23  ω   -118.00 -51.00   0.50    0.05    --  -47.66-160.00 -77.00  134
 24  ω   -174.00 -79.00   0.50    0.11    -- -102.75-117.00  74.00  190
 25  ω   -173.00-105.00   0.50    0.11    -- -102.75 -61.00   0.00  136
 26  ω   -115.00 -31.00   0.50    0.05    --  -47.66 160.00 -46.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0823306000
_diffrn_orient_matrix_UB_12      -0.0225120000
_diffrn_orient_matrix_UB_13      -0.0379640000
_diffrn_orient_matrix_UB_21      -0.0197876000
_diffrn_orient_matrix_UB_22      0.0416502000
_diffrn_orient_matrix_UB_23      -0.0239969000
_diffrn_orient_matrix_UB_31      0.1520545000
_diffrn_orient_matrix_UB_32      -0.0067518000
_diffrn_orient_matrix_UB_33      -0.0213124000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            85698
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.006
_diffrn_reflns_theta_min         1.978
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.705
_exptl_absorpt_correction_T_max  0.530
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_description       block
_exptl_crystal_F_000             4880
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.666
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1237
_refine_ls_number_reflns         17768
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.693
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0272P)²+149.9269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1162
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16179
_reflns_number_total             17768
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04613c2.cif
_cod_data_source_block           1c_red_revision
_cod_depositor_comments          'Adding full bibliography for 1570361.cif.'
_cod_database_code               1570361
_shelx_shelxl_version_number     2018/3
_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   0.569
_shelx_estimated_absorpt_t_min   0.252
_diffrn_oxdiff_digest_frames
;
011b7c68cf584c10bb34c69bdf4012ed55000549173
;
_diffrn_oxdiff_digest_hkl
;
01e9fdb1349d59793a687f2c1fd1d3a5c98318
;
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups
2. Restrained distances
 S1-S2 = F2-F3
 2.13 with sigma of 0.04
 F3-F1
 2.13 with sigma of 0.04
 F1-F2
 2.13 with sigma of 0.04
 F2A-F1A
 2.13 with sigma of 0.04
 F2A-F3A
 2.13 with sigma of 0.04
 F1A-F3A
 2.13 with sigma of 0.04
 S2-O2 \\sim S2A-O2
 with sigma of 0.02
 S2-C100 \\sim S2A-C100
 with sigma of 0.02
 S2-C101 \\sim S2A-C101
 with sigma of 0.02
 S1-O1 \\sim S1A-O1
 with sigma of 0.02
 S1-C103 \\sim S1A-C103
 with sigma of 0.02
 S1-C102 \\sim S1A-C102
 with sigma of 0.02
 F2-C25 \\sim F2A-C25
 with sigma of 0.02
 F1-C25 \\sim F1A-C25
 with sigma of 0.02
 F3-C25 \\sim F3A-C25
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F2A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F1) \\sim Ueq, Uanis(F1A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(F3) \\sim Ueq, Uanis(F2) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(F3A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Others
 Sof(F1A)=Sof(F3A)=Sof(F2A)=1-FVAR(1)
 Sof(F2)=Sof(F3)=Sof(F1)=FVAR(1)
 Sof(H7CA)=Sof(H8CA)=Sof(H9CA)=Sof(H9DA)=Sof(H0EA)=Sof(H1EA)=Sof(S2A)=1-FVAR(2)
 Sof(S2)=Sof(H4CA)=Sof(H5CA)=Sof(H6CA)=Sof(H6DA)=Sof(H7DA)=Sof(H8DA)=FVAR(2)
 Sof(H1CA)=Sof(H2CA)=Sof(H3CA)=Sof(H3DA)=Sof(H4DA)=Sof(H5DA)=Sof(S1A)=1-FVAR(3)
 Sof(S1)=Sof(H8BA)=Sof(H9BA)=Sof(H0CA)=Sof(H0DA)=Sof(H1DA)=Sof(H2DA)=FVAR(3)
5.a Me refined with riding coordinates:
 C103(H8BA,H9BA,H0CA), C103(H1CA,H2CA,H3CA), C100(H4CA,H5CA,H6CA), C100(H7CA,
 H8CA,H9CA), C102(H0DA,H1DA,H2DA), C102(H3DA,H4DA,H5DA), C101(H6DA,H7DA,H8DA),
 C101(H9DA,H0EA,H1EA)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H), C65(HA), C1(HB), C41(H41), C46(H46), C40(H40), C38(H38), C57(HC),
 C64(HD), C95(HE), C45(H45), C29(H29), C66(HF), C39(H39), C20(HG), C79(HH),
 C70(HI), C82(HJ), C3(HK), C77(HL), C63(HM), C49(H49), C24(HN), C96(HO),
 C59(HP), C27(H27), C58(HQ), C51(HR), C90(HS), C76(HT), C78(HU), C52(HV),
 C9(HW), C21(HX), C28(H28), C91(HY), C16(HZ), C74(H0AA), C98(H1AA), C88(H2AA),
 C7(H3AA), C71(H4AA), C83(H5AA), C4(H6AA), C23(H7AA), C15(H8AA), C73(H9AA),
 C48(H48), C8(H0BA), C33(H33), C34(H34), C32(H32), C53(H1BA), C84(H2BA),
 C26(H26), C14(H3BA), C112(H4BA), C89(H5BA), C13(H6BA), C54(H7BA)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.888
_oxdiff_exptl_absorpt_empirical_full_min 0.699
loop_
_space_group_symop_operation_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_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
Pt1 Pt 0.37687(3) 0.59712(2) -0.07204(2) 0.01633(7) Uani 1 1 d . . . . .
Pt3 Pt 0.88792(3) 0.59301(2) 0.57328(2) 0.01639(7) Uani 1 1 d . . . . .
Pt2 Pt 0.13238(3) 0.66281(2) -0.03472(2) 0.01659(7) Uani 1 1 d . . . . .
Pt4 Pt 0.63916(3) 0.66379(2) 0.53667(2) 0.01690(7) Uani 1 1 d . . . . .
S1 S 0.8042(3) 0.62578(7) 0.14543(8) 0.0322(7) Uani 0.896(8) 1 d D . P A 1
S2 S 0.2447(3) 0.62707(8) 0.34613(9) 0.0360(8) Uani 0.837(8) 1 d D . P B 1
F5 F 0.4918(7) 0.74954(18) 0.24929(17) 0.0440(13) Uani 1 1 d . . . . .
F8 F 0.7473(7) 0.47466(18) 0.28998(17) 0.0481(15) Uani 1 1 d . . . . .
F10 F 0.7284(7) 0.6898(2) 0.23354(16) 0.0550(17) Uani 1 1 d . . . . .
F6 F 0.2511(7) 0.7548(2) 0.24900(17) 0.0564(18) Uani 1 1 d . . . . .
F9 F 0.7400(8) 0.53818(19) 0.27137(16) 0.0546(17) Uani 1 1 d . . . . .
F4 F 0.3595(8) 0.6980(2) 0.26847(16) 0.0541(17) Uani 1 1 d . . . . .
N6 N 1.0344(7) 0.63865(19) 0.55897(19) 0.0200(12) Uani 1 1 d . . . . .
N4 N -0.0101(7) 0.6154(2) -0.02084(19) 0.0196(12) Uani 1 1 d . . . . .
N7 N 0.4901(7) 0.61770(19) 0.51956(19) 0.0182(12) Uani 1 1 d . . . . .
N1 N 0.5288(7) 0.64306(18) -0.05762(19) 0.0185(12) Uani 1 1 d . . . . .
N2 N 0.2363(7) 0.5593(2) -0.1080(2) 0.0210(13) Uani 1 1 d . . . . .
F7 F 0.9525(7) 0.5071(2) 0.28103(17) 0.0552(17) Uani 1 1 d . . . . .
N3 N 0.2359(7) 0.70835(18) -0.06899(18) 0.0172(12) Uani 1 1 d . . . . .
N8 N 0.7558(7) 0.70616(18) 0.57429(19) 0.0178(12) Uani 1 1 d . . . . .
N5 N 0.7612(7) 0.55427(19) 0.60896(19) 0.0203(13) Uani 1 1 d . . . . .
C36 C 0.0422(8) 0.6524(2) -0.0917(2) 0.0176(14) Uani 1 1 d . . . . .
O1 O 0.9350(7) 0.6017(2) 0.1292(2) 0.0404(15) Uani 1 1 d D . . . .
C37 C -0.0926(8) 0.5993(2) -0.0563(3) 0.0216(15) Uani 1 1 d . . . . .
C5 C 0.5772(8) 0.6651(2) -0.0923(2) 0.0200(15) Uani 1 1 d . . . . .
C2 C 0.6850(9) 0.6846(3) -0.0102(3) 0.0277(17) Uani 1 1 d . . . . .
H H 0.719954 0.691263 0.018307 0.033 Uiso 1 1 calc R . . . .
C61 C 0.9452(8) 0.6126(2) 0.6308(2) 0.0191(14) Uani 1 1 d . . . . .
C42 C 0.2220(8) 0.6750(2) 0.0261(2) 0.0192(14) Uani 1 1 d . . . . .
C10 C 0.3310(9) 0.6009(2) -0.1645(2) 0.0209(15) Uani 1 1 d . . . . .
F2 F 0.2720(12) 0.5295(3) 0.2258(2) 0.059(3) Uani 0.814(15) 1 d D U P C 1
C65 C 1.1681(9) 0.6825(3) 0.5116(3) 0.0273(17) Uani 1 1 d . . . . .
HA H 1.189328 0.690201 0.482953 0.033 Uiso 1 1 calc R . . . .
F3 F 0.2976(10) 0.4681(2) 0.2046(2) 0.053(3) Uani 0.814(15) 1 d D U P C 1
C1 C 0.5806(9) 0.6532(2) -0.0175(2) 0.0235(16) Uani 1 1 d . . . . .
HB H 0.544351 0.638334 0.006390 0.028 Uiso 1 1 calc R . . . .
C41 C -0.0302(9) 0.5997(3) 0.0186(3) 0.0261(17) Uani 1 1 d . . . . .
H41 H 0.026515 0.610710 0.042642 0.031 Uiso 1 1 calc R . . . .
O2 O 0.3839(8) 0.6069(2) 0.3641(2) 0.0459(17) Uani 1 1 d D . . . .
C56 C 0.8832(9) 0.5925(2) 0.6659(2) 0.0214(15) Uani 1 1 d . . . . .
C46 C 0.2464(9) 0.6834(2) 0.1828(2) 0.0238(16) Uani 1 1 d . . . . .
H46 H 0.191208 0.670065 0.204448 0.029 Uiso 1 1 calc R . . . .
C40 C -0.1324(9) 0.5676(3) 0.0252(3) 0.0270(17) Uani 1 1 d . . . . .
H40 H -0.144194 0.556817 0.053344 0.032 Uiso 1 1 calc R . . . .
C43 C 0.2669(8) 0.6823(2) 0.0629(2) 0.0202(15) Uani 1 1 d . . . . .
C35 C -0.0628(8) 0.6204(2) -0.0969(2) 0.0196(15) Uani 1 1 d . . . . .
C38 C -0.1949(9) 0.5677(2) -0.0508(3) 0.0234(16) Uani 1 1 d . . . . .
H38 H -0.250762 0.556858 -0.075038 0.028 Uiso 1 1 calc R . . . .
C67 C 0.8513(8) 0.5693(2) 0.5125(2) 0.0172(14) Uani 1 1 d . . . . .
C81 C 0.4650(9) 0.6166(2) 0.5963(2) 0.0217(15) Uani 1 1 d . . . . .
C93 C 0.7481(9) 0.6831(2) 0.4396(2) 0.0209(15) Uani 1 1 d . . . . .
C72 C 0.8206(9) 0.5238(2) 0.3431(2) 0.0225(15) Uani 1 1 d . . . . .
F1 F 0.4942(8) 0.5018(4) 0.2195(2) 0.064(3) Uani 0.814(15) 1 d D U P C 1
C57 C 0.9294(9) 0.6052(3) 0.7078(2) 0.0262(17) Uani 1 1 d . . . . .
HC H 0.890329 0.591993 0.732352 0.031 Uiso 1 1 calc R . . . .
C6 C 0.5084(8) 0.6521(2) -0.1338(2) 0.0190(14) Uani 1 1 d . . . . .
C11 C 0.4083(8) 0.6191(2) -0.1296(2) 0.0194(14) Uani 1 1 d . . . . .
C62 C 1.1019(8) 0.6593(2) 0.5940(2) 0.0212(15) Uani 1 1 d . . . . .
C12 C 0.2326(9) 0.5665(2) -0.1519(2) 0.0214(15) Uani 1 1 d . . . . .
C55 C 0.7760(9) 0.5596(2) 0.6529(2) 0.0203(15) Uani 1 1 d . . . . .
F12 F 0.8972(12) 0.7352(3) 0.2475(2) 0.103(4) Uani 1 1 d . . . . .
C64 C 1.2385(9) 0.7029(3) 0.5467(3) 0.0278(17) Uani 1 1 d . . . . .
HD H 1.308917 0.724588 0.542272 0.033 Uiso 1 1 calc R . . . .
C92 C 0.7134(8) 0.6774(2) 0.4763(2) 0.0185(14) Uani 1 1 d . . . . .
C95 C 0.6767(9) 0.6685(2) 0.3640(2) 0.0222(15) Uani 1 1 d . . . . .
HE H 0.593952 0.652675 0.373524 0.027 Uiso 1 1 calc R . . . .
C45 C 0.2217(9) 0.6725(2) 0.1400(2) 0.0215(15) Uani 1 1 d . . . . .
H45 H 0.148926 0.651738 0.132621 0.026 Uiso 1 1 calc R . . . .
C17 C 0.3643(9) 0.5712(2) -0.0114(2) 0.0194(14) Uani 1 1 d . . . . .
C18 C 0.3676(8) 0.5587(2) 0.0251(2) 0.0194(14) Uani 1 1 d . . . . .
F11 F 0.9519(9) 0.6703(3) 0.2472(2) 0.095(3) Uani 1 1 d . . . . .
C86 C 0.5671(8) 0.6492(2) 0.5927(2) 0.0192(14) Uani 1 1 d . . . . .
C80 C 0.4208(8) 0.5994(2) 0.5536(2) 0.0212(15) Uani 1 1 d . . . . .
C31 C 0.0846(8) 0.6772(2) -0.1264(2) 0.0183(14) Uani 1 1 d . . . . .
C60 C 1.0499(8) 0.6443(2) 0.6356(2) 0.0196(14) Uani 1 1 d . . . . .
C29 C 0.2631(9) 0.7371(3) -0.1391(2) 0.0258(17) Uani 1 1 d . . . . .
H29 H 0.239468 0.736872 -0.169276 0.031 Uiso 1 1 calc R . . . .
C66 C 1.0683(9) 0.6511(2) 0.5191(3) 0.0239(16) Uani 1 1 d . . . . .
HF H 1.020703 0.637529 0.494980 0.029 Uiso 1 1 calc R . . . .
C39 C -0.2172(10) 0.5516(2) -0.0097(3) 0.0279(17) Uani 1 1 d . . . . .
H39 H -0.288662 0.530069 -0.005692 0.033 Uiso 1 1 calc R . . . .
C20 C 0.4466(9) 0.5104(2) 0.0841(2) 0.0210(15) Uani 1 1 d . . . . .
HG H 0.502918 0.494712 0.064444 0.025 Uiso 1 1 calc R . . . .
C30 C 0.1974(9) 0.7081(2) -0.1124(2) 0.0209(15) Uani 1 1 d . . . . .
C79 C 0.3164(9) 0.5677(3) 0.5458(3) 0.0258(16) Uani 1 1 d . . . . .
HH H 0.268927 0.555027 0.569308 0.031 Uiso 1 1 calc R . . . .
C70 C 0.9146(9) 0.5103(2) 0.4159(2) 0.0215(15) Uani 1 1 d . . . . .
HI H 0.973815 0.493996 0.435696 0.026 Uiso 1 1 calc R . . . .
C82 C 0.4169(9) 0.6046(2) 0.6364(3) 0.0238(16) Uani 1 1 d . . . . .
HJ H 0.345456 0.582860 0.639063 0.029 Uiso 1 1 calc R . . . .
C3 C 0.7377(9) 0.7063(3) -0.0451(3) 0.0287(17) Uani 1 1 d . . . . .
HK H 0.810727 0.727678 -0.040887 0.034 Uiso 1 1 calc R . . . .
C44 C 0.3017(8) 0.6914(2) 0.1073(2) 0.0187(14) Uani 1 1 d . . . . .
C77 C 0.3518(10) 0.5735(3) 0.4705(3) 0.0306(18) Uani 1 1 d . . . . .
HL H 0.328925 0.565250 0.441589 0.037 Uiso 1 1 calc R . . . .
C63 C 1.2036(9) 0.6910(2) 0.5877(3) 0.0264(17) Uani 1 1 d . . . . .
HM H 1.250007 0.704742 0.611912 0.032 Uiso 1 1 calc R . . . .
C22 C 0.3628(9) 0.5211(3) 0.1560(2) 0.0260(17) Uani 1 1 d . . . . .
C49 C 0.4146(9) 0.7205(2) 0.1198(2) 0.0224(15) Uani 1 1 d . . . . .
H49 H 0.475703 0.732456 0.098663 0.027 Uiso 1 1 calc R . . . .
C24 C 0.2891(9) 0.5690(2) 0.0994(2) 0.0230(16) Uani 1 1 d . . . . .
HN H 0.238107 0.593633 0.090262 0.028 Uiso 1 1 calc R . . . .
C96 C 0.6995(9) 0.6719(3) 0.3203(2) 0.0257(16) Uani 1 1 d . . . . .
HO H 0.633914 0.658063 0.300013 0.031 Uiso 1 1 calc R . . . .
C59 C 1.0946(9) 0.6570(2) 0.6773(2) 0.0250(16) Uani 1 1 d . . . . .
HP H 1.166096 0.678754 0.681399 0.030 Uiso 1 1 calc R . . . .
C27 C 0.3995(10) 0.7662(3) -0.0780(3) 0.0285(17) Uani 1 1 d . . . . .
H27 H 0.467530 0.786162 -0.065619 0.034 Uiso 1 1 calc R . . . .
C58 C 1.0339(10) 0.6376(3) 0.7126(2) 0.0297(18) Uani 1 1 d . . . . .
HQ H 1.064172 0.646669 0.740805 0.036 Uiso 1 1 calc R . . . .
C51 C 0.6644(9) 0.5253(2) 0.5933(3) 0.0228(15) Uani 1 1 d . . . . .
HR H 0.652023 0.522303 0.562901 0.027 Uiso 1 1 calc R . . . .
C87 C 0.7330(8) 0.7029(2) 0.6179(2) 0.0196(14) Uani 1 1 d . . . . .
C90 C 0.9222(9) 0.7630(2) 0.5871(3) 0.0246(16) Uani 1 1 d . . . . .
HS H 0.985730 0.783783 0.575912 0.030 Uiso 1 1 calc R . . . .
C76 C 0.4569(9) 0.6048(2) 0.4790(2) 0.0252(16) Uani 1 1 d . . . . .
HT H 0.506376 0.617324 0.455709 0.030 Uiso 1 1 calc R . . . .
C75 C 0.8157(10) 0.5115(3) 0.2971(3) 0.0298(18) Uani 1 1 d . . . . .
C78 C 0.2807(10) 0.5545(3) 0.5039(3) 0.0282(17) Uani 1 1 d . . . . .
HU H 0.209198 0.532956 0.498417 0.034 Uiso 1 1 calc R . . . .
C52 C 0.5830(10) 0.4999(3) 0.6189(3) 0.0292(18) Uani 1 1 d . . . . .
HV H 0.516278 0.479704 0.606406 0.035 Uiso 1 1 calc R . . . .
C19 C 0.3674(8) 0.5454(2) 0.0695(2) 0.0179(14) Uani 1 1 d . . . . .
C9 C 0.3544(9) 0.6164(3) -0.2060(2) 0.0254(16) Uani 1 1 d . . . . .
HW H 0.305657 0.604014 -0.230652 0.030 Uiso 1 1 calc R . . . .
C94 C 0.7755(8) 0.6883(2) 0.3947(2) 0.0204(15) Uani 1 1 d . . . . .
C85 C 0.6256(8) 0.6702(2) 0.6294(2) 0.0202(15) Uani 1 1 d . . . . .
C21 C 0.4443(9) 0.4982(2) 0.1269(2) 0.0247(16) Uani 1 1 d . . . . .
HX H 0.498354 0.474209 0.136331 0.030 Uiso 1 1 calc R . . . .
C28 C 0.3623(9) 0.7662(3) -0.1219(3) 0.0267(17) Uani 1 1 d . . . . .
H28 H 0.405497 0.786271 -0.140114 0.032 Uiso 1 1 calc R . . . .
C91 C 0.8490(9) 0.7353(2) 0.5595(2) 0.0233(16) Uani 1 1 d . . . . .
HY H 0.864704 0.736927 0.529425 0.028 Uiso 1 1 calc R . . . .
C16 C 0.1471(9) 0.5289(2) -0.0929(3) 0.0226(15) Uani 1 1 d . . . . .
HZ H 0.145977 0.524711 -0.062572 0.027 Uiso 1 1 calc R . . . .
C74 C 0.7520(9) 0.5687(2) 0.4009(2) 0.0234(16) Uani 1 1 d . . . . .
H0AA H 0.698958 0.592339 0.410494 0.028 Uiso 1 1 calc R . . . .
C98 C 0.9160(10) 0.7156(3) 0.3356(3) 0.0323(19) Uani 1 1 d . . . . .
H1AA H 0.997698 0.731777 0.325944 0.039 Uiso 1 1 calc R . . . .
C88 C 0.8070(9) 0.7295(2) 0.6463(2) 0.0237(16) Uani 1 1 d . . . . .
H2AA H 0.792896 0.726867 0.676418 0.028 Uiso 1 1 calc R . . . .
C7 C 0.5296(10) 0.6676(3) -0.1750(3) 0.0284(17) Uani 1 1 d . . . . .
H3AA H 0.597801 0.689871 -0.179029 0.034 Uiso 1 1 calc R . . . .
C71 C 0.9061(9) 0.4994(2) 0.3724(2) 0.0233(16) Uani 1 1 d . . . . .
H4AA H 0.958211 0.475655 0.362630 0.028 Uiso 1 1 calc R . . . .
C83 C 0.4777(9) 0.6257(2) 0.6731(2) 0.0250(16) Uani 1 1 d . . . . .
H5AA H 0.447771 0.617389 0.700818 0.030 Uiso 1 1 calc R . . . .
C4 C 0.6822(9) 0.6964(3) -0.0864(3) 0.0275(17) Uani 1 1 d . . . . .
H6AA H 0.716713 0.711176 -0.110549 0.033 Uiso 1 1 calc R . . . .
C23 C 0.2856(9) 0.5567(2) 0.1422(2) 0.0244(16) Uani 1 1 d . . . . .
H7AA H 0.230484 0.572480 0.162099 0.029 Uiso 1 1 calc R . . . .
C15 C 0.0588(9) 0.5041(3) -0.1189(3) 0.0286(17) Uani 1 1 d . . . . .
H8AA H -0.001905 0.483030 -0.107014 0.034 Uiso 1 1 calc R . . . .
C73 C 0.7438(9) 0.5583(2) 0.3571(2) 0.0240(16) Uani 1 1 d . . . . .
H9AA H 0.686044 0.574798 0.337177 0.029 Uiso 1 1 calc R . . . .
C68 C 0.8450(8) 0.5566(2) 0.4757(2) 0.0192(14) Uani 1 1 d . . . . .
C48 C 0.4372(10) 0.7318(3) 0.1630(2) 0.0276(17) Uani 1 1 d . . . . .
H48 H 0.511461 0.751989 0.170940 0.033 Uiso 1 1 calc R . . . .
C8 C 0.4501(10) 0.6502(3) -0.2105(2) 0.0285(18) Uani 1 1 d . . . . .
H0BA H 0.461925 0.661722 -0.238291 0.034 Uiso 1 1 calc R . . . .
C33 C -0.0897(10) 0.6384(3) -0.1723(2) 0.0278(17) Uani 1 1 d . . . . .
H33 H -0.136037 0.633758 -0.200007 0.033 Uiso 1 1 calc R . . . .
C34 C -0.1299(9) 0.6131(2) -0.1376(2) 0.0241(16) Uani 1 1 d . . . . .
H34 H -0.201622 0.591441 -0.141921 0.029 Uiso 1 1 calc R . . . .
C32 C 0.0174(9) 0.6704(2) -0.1668(2) 0.0231(16) Uani 1 1 d . . . . .
H32 H 0.043219 0.687091 -0.190618 0.028 Uiso 1 1 calc R . . . .
C53 C 0.5995(10) 0.5041(3) 0.6639(3) 0.0316(18) Uani 1 1 d . . . . .
H1BA H 0.544774 0.486753 0.682497 0.038 Uiso 1 1 calc R . . . .
C84 C 0.5801(9) 0.6582(2) 0.6699(2) 0.0247(16) Uani 1 1 d . . . . .
H2BA H 0.618240 0.672096 0.695074 0.030 Uiso 1 1 calc R . . . .
C26 C 0.3337(8) 0.7361(2) -0.0526(2) 0.0226(15) Uani 1 1 d . . . . .
H26 H 0.359407 0.735271 -0.022545 0.027 Uiso 1 1 calc R . . . .
C47 C 0.3518(9) 0.7138(2) 0.1941(2) 0.0236(16) Uani 1 1 d . . . . .
C97 C 0.8200(10) 0.6960(3) 0.3059(3) 0.0297(18) Uani 1 1 d . . . . .
C14 C 0.0592(10) 0.5100(3) -0.1631(3) 0.0303(18) Uani 1 1 d . . . . .
H3BA H 0.000977 0.492477 -0.181941 0.036 Uiso 1 1 calc R . . . .
C112 C 0.8942(10) 0.7118(3) 0.3795(3) 0.0280(17) Uani 1 1 d . . . . .
H4BA H 0.961391 0.725396 0.399537 0.034 Uiso 1 1 calc R . . . .
C69 C 0.8364(9) 0.5450(2) 0.4307(2) 0.0189(14) Uani 1 1 d . . . . .
C89 C 0.9027(9) 0.7603(2) 0.6313(3) 0.0269(17) Uani 1 1 d . . . . .
H5BA H 0.953231 0.778966 0.650696 0.032 Uiso 1 1 calc R . . . .
C13 C 0.1449(9) 0.5416(3) -0.1794(3) 0.0270(17) Uani 1 1 d . . . . .
H6BA H 0.143661 0.546386 -0.209607 0.032 Uiso 1 1 calc R . . . .
C50 C 0.3652(11) 0.7287(3) 0.2398(3) 0.034(2) Uani 1 1 d . . . . .
C25 C 0.3647(10) 0.5066(3) 0.2013(3) 0.034(2) Uani 1 1 d D . . . .
C99 C 0.8484(12) 0.6985(4) 0.2591(3) 0.045(3) Uani 1 1 d . . . . .
C54 C 0.6975(10) 0.5340(3) 0.6803(3) 0.0288(18) Uani 1 1 d . . . . .
H7BA H 0.711323 0.537208 0.710698 0.035 Uiso 1 1 calc R . . . .
C103 C 0.6610(14) 0.6276(4) 0.1039(4) 0.067(4) Uani 1 1 d D . . . .
H8BA H 0.574317 0.643240 0.113932 0.101 Uiso 0.896(8) 1 calc R . P A 1
H9BA H 0.700300 0.641256 0.078464 0.101 Uiso 0.896(8) 1 calc R . P A 1
H0CA H 0.629250 0.599284 0.096354 0.101 Uiso 0.896(8) 1 calc R . P A 1
H1CA H 0.554597 0.619407 0.104583 0.101 Uiso 0.104(8) 1 calc R . P A 2
H2CA H 0.675513 0.654259 0.118712 0.101 Uiso 0.104(8) 1 calc R . P A 2
H3CA H 0.689932 0.630291 0.073881 0.101 Uiso 0.104(8) 1 calc R . P A 2
C100 C 0.1000(15) 0.6171(4) 0.3822(5) 0.075(4) Uani 1 1 d D . . . .
H4CA H 0.005867 0.630021 0.371292 0.113 Uiso 0.837(8) 1 calc R . P B 1
H5CA H 0.085217 0.587026 0.384689 0.113 Uiso 0.837(8) 1 calc R . P B 1
H6CA H 0.128561 0.628590 0.410604 0.113 Uiso 0.837(8) 1 calc R . P B 1
H7CA H 0.001320 0.603860 0.376846 0.113 Uiso 0.163(8) 1 calc R . P B 2
H8CA H 0.123641 0.618031 0.413315 0.113 Uiso 0.163(8) 1 calc R . P B 2
H9CA H 0.097270 0.645362 0.370587 0.113 Uiso 0.163(8) 1 calc R . P B 2
C102 C 0.7084(19) 0.5932(5) 0.1809(5) 0.085(5) Uani 1 1 d D . . . .
H0DA H 0.622000 0.608146 0.192112 0.127 Uiso 0.896(8) 1 calc R . P A 1
H1DA H 0.672651 0.568393 0.165351 0.127 Uiso 0.896(8) 1 calc R . P A 1
H2DA H 0.777430 0.585057 0.204905 0.127 Uiso 0.896(8) 1 calc R . P A 1
H3DA H 0.601255 0.585657 0.180597 0.127 Uiso 0.104(8) 1 calc R . P A 2
H4DA H 0.766534 0.574080 0.199673 0.127 Uiso 0.104(8) 1 calc R . P A 2
H5DA H 0.721173 0.621638 0.191743 0.127 Uiso 0.104(8) 1 calc R . P A 2
C101 C 0.1783(19) 0.5959(4) 0.3026(4) 0.081(5) Uani 1 1 d D . . . .
H6DA H 0.085801 0.608134 0.289593 0.122 Uiso 0.837(8) 1 calc R . P B 1
H7DA H 0.255531 0.594444 0.280890 0.122 Uiso 0.837(8) 1 calc R . P B 1
H8DA H 0.156670 0.567940 0.313018 0.122 Uiso 0.837(8) 1 calc R . P B 1
H9DA H 0.075422 0.585531 0.296900 0.122 Uiso 0.163(8) 1 calc R . P B 2
H0EA H 0.183045 0.625289 0.294432 0.122 Uiso 0.163(8) 1 calc R . P B 2
H1EA H 0.248913 0.579960 0.285597 0.122 Uiso 0.163(8) 1 calc R . P B 2
F1A F 0.450(4) 0.4770(10) 0.2142(13) 0.071(13) Uani 0.186(15) 1 d D U P C 2
F3A F 0.234(3) 0.5040(17) 0.2219(12) 0.083(16) Uani 0.186(15) 1 d D U P C 2
F2A F 0.433(5) 0.5389(9) 0.2269(9) 0.068(12) Uani 0.186(15) 1 d D U P C 2
S2A S 0.2285(14) 0.5905(4) 0.3588(4) 0.042(5) Uani 0.163(8) 1 d D . P B 2
S1A S 0.7721(19) 0.5903(6) 0.1295(6) 0.060(10) Uani 0.104(8) 1 d D . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
N1 Pt1 N2 159.5(2) . . ?
N1 Pt1 C17 98.8(3) . . ?
N2 Pt1 C17 101.6(3) . . ?
C11 Pt1 N1 79.6(3) . . ?
C11 Pt1 N2 79.8(3) . . ?
C11 Pt1 C17 174.4(3) . . ?
N6 Pt3 N5 159.7(2) . . ?
N6 Pt3 C67 98.5(3) . . ?
N5 Pt3 C67 101.7(3) . . ?
C61 Pt3 N6 79.6(3) . . ?
C61 Pt3 N5 80.1(3) . . ?
C61 Pt3 C67 173.5(3) . . ?
N4 Pt2 N3 160.0(2) . . ?
N4 Pt2 C42 99.7(3) . . ?
N3 Pt2 C42 100.1(3) . . ?
C36 Pt2 N4 80.1(3) . . ?
C36 Pt2 N3 80.1(3) . . ?
C36 Pt2 C42 178.2(3) . . ?
N7 Pt4 N8 159.8(2) . . ?
N7 Pt4 C92 98.4(3) . . ?
N8 Pt4 C92 101.8(3) . . ?
C86 Pt4 N7 79.8(3) . . ?
C86 Pt4 N8 80.1(3) . . ?
C86 Pt4 C92 178.0(3) . . ?
O1 S1 C103 108.2(5) . . ?
O1 S1 C102 107.5(6) . . ?
C102 S1 C103 97.2(8) . . ?
O2 S2 C100 107.2(5) . . ?
O2 S2 C101 106.5(6) . . ?
C101 S2 C100 98.8(8) . . ?
C62 N6 Pt3 115.8(5) . . ?
C66 N6 Pt3 126.0(5) . . ?
C66 N6 C62 118.1(7) . . ?
C37 N4 Pt2 114.9(5) . . ?
C41 N4 Pt2 125.5(5) . . ?
C41 N4 C37 119.6(7) . . ?
C80 N7 Pt4 114.6(5) . . ?
C76 N7 Pt4 125.5(5) . . ?
C76 N7 C80 119.9(7) . . ?
C5 N1 Pt1 115.3(5) . . ?
C1 N1 Pt1 125.1(5) . . ?
C1 N1 C5 119.5(6) . . ?
C12 N2 Pt1 115.4(5) . . ?
C16 N2 Pt1 126.5(5) . . ?
C16 N2 C12 118.1(7) . . ?
C30 N3 Pt2 113.9(5) . . ?
C26 N3 Pt2 125.4(5) . . ?
C26 N3 C30 120.7(6) . . ?
C87 N8 Pt4 114.6(5) . . ?
C91 N8 Pt4 125.0(5) . . ?
C91 N8 C87 120.3(6) . . ?
C55 N5 Pt3 115.5(5) . . ?
C51 N5 Pt3 125.9(5) . . ?
C51 N5 C55 118.6(6) . . ?
C35 C36 Pt2 118.9(5) . . ?
C35 C36 C31 121.9(6) . . ?
C31 C36 Pt2 119.2(5) . . ?
N4 C37 C35 113.4(6) . . ?
C38 C37 N4 120.2(7) . . ?
C38 C37 C35 126.4(7) . . ?
N1 C5 C6 114.2(6) . . ?
N1 C5 C4 120.2(7) . . ?
C4 C5 C6 125.5(7) . . ?
C1 C2 C3 119.1(7) . . ?
C56 C61 Pt3 118.0(6) . . ?
C60 C61 Pt3 119.2(6) . . ?
C60 C61 C56 122.7(7) . . ?
C43 C42 Pt2 176.3(7) . . ?
C11 C10 C12 112.9(6) . . ?
C11 C10 C9 118.7(7) . . ?
C9 C10 C12 128.4(7) . . ?
C66 C65 C64 119.2(8) . . ?
N1 C1 C2 121.9(7) . . ?
N4 C41 C40 121.5(8) . . ?
C61 C56 C57 118.5(7) . . ?
C61 C56 C55 113.1(6) . . ?
C57 C56 C55 128.4(7) . . ?
C45 C46 C47 120.1(7) . . ?
C39 C40 C41 119.7(7) . . ?
C42 C43 C44 173.4(8) . . ?
C36 C35 C37 112.7(6) . . ?
C36 C35 C34 119.3(7) . . ?
C34 C35 C37 127.9(7) . . ?
C37 C38 C39 120.4(7) . . ?
C68 C67 Pt3 173.1(7) . . ?
C86 C81 C80 111.2(6) . . ?
C82 C81 C86 120.5(7) . . ?
C82 C81 C80 128.3(7) . . ?
C92 C93 C94 174.5(8) . . ?
C71 C72 C75 118.0(7) . . ?
C73 C72 C75 121.5(7) . . ?
C73 C72 C71 120.5(7) . . ?
C58 C57 C56 118.7(7) . . ?
C11 C6 C5 112.2(6) . . ?
C7 C6 C5 129.7(7) . . ?
C7 C6 C11 118.1(7) . . ?
C10 C11 Pt1 118.6(6) . . ?
C10 C11 C6 122.9(7) . . ?
C6 C11 Pt1 118.5(5) . . ?
N6 C62 C60 112.9(6) . . ?
C63 C62 N6 120.3(7) . . ?
C63 C62 C60 126.8(7) . . ?
N2 C12 C10 113.4(6) . . ?
N2 C12 C13 120.1(7) . . ?
C13 C12 C10 126.6(7) . . ?
N5 C55 C56 113.3(6) . . ?
N5 C55 C54 120.1(7) . . ?
C54 C55 C56 126.5(7) . . ?
C63 C64 C65 118.6(7) . . ?
C93 C92 Pt4 174.6(7) . . ?
C96 C95 C94 120.7(7) . . ?
C46 C45 C44 121.4(7) . . ?
C18 C17 Pt1 173.8(7) . . ?
C17 C18 C19 177.1(8) . . ?
C81 C86 Pt4 119.7(5) . . ?
C81 C86 C85 121.2(7) . . ?
C85 C86 Pt4 119.0(6) . . ?
N7 C80 C81 114.7(7) . . ?
N7 C80 C79 119.6(7) . . ?
C79 C80 C81 125.7(7) . . ?
C36 C31 C30 111.1(6) . . ?
C32 C31 C36 119.1(7) . . ?
C32 C31 C30 129.9(7) . . ?
C61 C60 C62 112.4(6) . . ?
C61 C60 C59 118.7(7) . . ?
C59 C60 C62 128.9(7) . . ?
C28 C29 C30 120.1(7) . . ?
N6 C66 C65 123.1(8) . . ?
C40 C39 C38 118.6(7) . . ?
C21 C20 C19 120.9(7) . . ?
N3 C30 C31 115.7(6) . . ?
N3 C30 C29 119.0(7) . . ?
C29 C30 C31 125.3(7) . . ?
C80 C79 C78 120.8(8) . . ?
C71 C70 C69 120.7(7) . . ?
C81 C82 C83 117.8(7) . . ?
C2 C3 C4 119.1(8) . . ?
C45 C44 C43 120.9(7) . . ?
C45 C44 C49 117.5(7) . . ?
C49 C44 C43 121.6(7) . . ?
C78 C77 C76 120.3(7) . . ?
C64 C63 C62 120.6(7) . . ?
C21 C22 C23 119.9(7) . . ?
C21 C22 C25 117.7(7) . . ?
C23 C22 C25 122.5(8) . . ?
C48 C49 C44 120.7(7) . . ?
C23 C24 C19 120.5(7) . . ?
C95 C96 C97 119.9(7) . . ?
C58 C59 C60 119.6(8) . . ?
C28 C27 C26 117.8(8) . . ?
C59 C58 C57 121.8(7) . . ?
N5 C51 C52 123.4(7) . . ?
N8 C87 C85 114.5(6) . . ?
C88 C87 N8 119.8(7) . . ?
C88 C87 C85 125.7(7) . . ?
C91 C90 C89 119.9(7) . . ?
N7 C76 C77 121.3(7) . . ?
F8 C75 C72 112.9(7) . . ?
F9 C75 F8 105.0(7) . . ?
F9 C75 F7 106.6(7) . . ?
F9 C75 C72 113.4(7) . . ?
F7 C75 F8 104.8(7) . . ?
F7 C75 C72 113.4(7) . . ?
C77 C78 C79 118.1(8) . . ?
C51 C52 C53 119.0(8) . . ?
C20 C19 C18 121.9(7) . . ?
C20 C19 C24 118.7(6) . . ?
C24 C19 C18 119.4(7) . . ?
C8 C9 C10 118.8(7) . . ?
C95 C94 C93 118.4(7) . . ?
C112 C94 C93 123.5(7) . . ?
C112 C94 C95 118.1(7) . . ?
C86 C85 C87 111.6(6) . . ?
C84 C85 C86 119.1(7) . . ?
C84 C85 C87 129.3(7) . . ?
C20 C21 C22 120.1(7) . . ?
C29 C28 C27 120.2(7) . . ?
N8 C91 C90 121.3(7) . . ?
N2 C16 C15 123.3(8) . . ?
C69 C74 C73 121.3(7) . . ?
C97 C98 C112 120.5(8) . . ?
C87 C88 C89 120.4(7) . . ?
C6 C7 C8 119.7(8) . . ?
C70 C71 C72 119.6(7) . . ?
C84 C83 C82 122.2(7) . . ?
C5 C4 C3 120.2(8) . . ?
C24 C23 C22 120.0(7) . . ?
C16 C15 C14 118.9(8) . . ?
C72 C73 C74 119.4(7) . . ?
C67 C68 C69 175.2(8) . . ?
C47 C48 C49 120.1(8) . . ?
C9 C8 C7 121.7(7) . . ?
C34 C33 C32 121.6(7) . . ?
C35 C34 C33 118.9(7) . . ?
C31 C32 C33 119.3(7) . . ?
C54 C53 C52 118.2(8) . . ?
C85 C84 C83 119.2(7) . . ?
N3 C26 C27 122.2(7) . . ?
C46 C47 C50 119.6(7) . . ?
C48 C47 C46 120.1(7) . . ?
C48 C47 C50 120.3(8) . . ?
C96 C97 C99 120.0(8) . . ?
C98 C97 C96 119.7(7) . . ?
C98 C97 C99 120.2(9) . . ?
C13 C14 C15 119.3(8) . . ?
C98 C112 C94 121.1(8) . . ?
C70 C69 C68 121.1(7) . . ?
C74 C69 C70 118.4(7) . . ?
C74 C69 C68 120.5(7) . . ?
C90 C89 C88 118.3(7) . . ?
C14 C13 C12 120.3(8) . . ?
F5 C50 F6 105.7(8) . . ?
F5 C50 F4 106.4(7) . . ?
F5 C50 C47 113.9(7) . . ?
F6 C50 C47 111.6(7) . . ?
F4 C50 F6 105.8(8) . . ?
F4 C50 C47 112.9(8) . . ?
F2 C25 F3 100.0(8) . . ?
F2 C25 C22 112.1(8) . . ?
F3 C25 C22 111.4(7) . . ?
F1 C25 F2 111.9(9) . . ?
F1 C25 F3 103.9(9) . . ?
F1 C25 C22 115.9(8) . . ?
F1A C25 C22 121(2) . . ?
F1A C25 F3A 108(2) . . ?
F1A C25 F2A 98(2) . . ?
F3A C25 C22 119.5(18) . . ?
F3A C25 F2A 98(2) . . ?
F2A C25 C22 106.6(14) . . ?
F10 C99 F11 103.4(9) . . ?
F10 C99 C97 114.1(8) . . ?
F12 C99 F10 106.9(9) . . ?
F12 C99 F11 107.1(10) . . ?
F12 C99 C97 112.7(10) . . ?
F11 C99 C97 112.0(8) . . ?
C53 C54 C55 120.7(8) . . ?
O2 S2A C100 115.5(10) . . ?
O2 S2A C101 105.5(9) . . ?
C100 S2A C101 103.6(10) . . ?
O1 S1A C103 111.0(11) . . ?
O1 S1A C102 110.5(12) . . ?
C102 S1A C103 100.8(12) . . ?
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 N1 2.037(6) . ?
Pt1 N2 2.040(6) . ?
Pt1 C11 1.951(7) . ?
Pt1 C17 2.064(7) . ?
Pt3 N6 2.022(6) . ?
Pt3 N5 2.036(6) . ?
Pt3 C61 1.940(7) . ?
Pt3 C67 2.049(7) . ?
Pt2 N4 2.039(6) . ?
Pt2 N3 2.050(6) . ?
Pt2 C36 1.937(7) . ?
Pt2 C42 2.055(7) . ?
Pt4 N7 2.042(6) . ?
Pt4 N8 2.047(6) . ?
Pt4 C92 2.059(7) . ?
Pt4 C86 1.935(7) . ?
S1 O1 1.499(7) . ?
S1 C103 1.771(12) . ?
S1 C102 1.762(12) . ?
S2 O2 1.482(8) . ?
S2 C100 1.765(12) . ?
S2 C101 1.764(12) . ?
F5 C50 1.329(11) . ?
F8 C75 1.345(10) . ?
F10 C99 1.329(12) . ?
F6 C50 1.354(11) . ?
F9 C75 1.335(10) . ?
F4 C50 1.333(11) . ?
N6 C62 1.389(10) . ?
N6 C66 1.347(10) . ?
N4 C37 1.395(9) . ?
N4 C41 1.343(10) . ?
N7 C80 1.377(9) . ?
N7 C76 1.346(9) . ?
N1 C5 1.373(10) . ?
N1 C1 1.348(10) . ?
N2 C12 1.382(9) . ?
N2 C16 1.354(10) . ?
F7 C75 1.336(10) . ?
N3 C30 1.377(9) . ?
N3 C26 1.330(10) . ?
N8 C87 1.379(9) . ?
N8 C91 1.344(10) . ?
N5 C55 1.376(9) . ?
N5 C51 1.345(10) . ?
C36 C35 1.392(10) . ?
C36 C31 1.406(10) . ?
O1 S1A 1.490(17) . ?
C37 C35 1.467(10) . ?
C37 C38 1.377(11) . ?
C5 C6 1.462(10) . ?
C5 C4 1.379(11) . ?
C2 C1 1.384(12) . ?
C2 C3 1.385(12) . ?
C61 C56 1.397(10) . ?
C61 C60 1.383(11) . ?
C42 C43 1.216(10) . ?
C10 C11 1.386(10) . ?
C10 C12 1.475(11) . ?
C10 C9 1.404(10) . ?
F2 C25 1.358(12) . ?
C65 C64 1.395(12) . ?
C65 C66 1.368(11) . ?
F3 C25 1.381(11) . ?
C41 C40 1.394(11) . ?
O2 S2A 1.477(13) . ?
C56 C57 1.408(10) . ?
C56 C55 1.468(11) . ?
C46 C45 1.381(10) . ?
C46 C47 1.389(11) . ?
C40 C39 1.391(12) . ?
C43 C44 1.428(10) . ?
C35 C34 1.394(10) . ?
C38 C39 1.398(11) . ?
C67 C68 1.211(10) . ?
C81 C86 1.392(11) . ?
C81 C80 1.474(10) . ?
C81 C82 1.384(10) . ?
C93 C92 1.204(10) . ?
C93 C94 1.435(10) . ?
C72 C75 1.482(11) . ?
C72 C71 1.397(11) . ?
C72 C73 1.383(11) . ?
F1 C25 1.267(11) . ?
C57 C58 1.401(12) . ?
C6 C11 1.395(10) . ?
C6 C7 1.391(11) . ?
C62 C60 1.470(10) . ?
C62 C63 1.382(11) . ?
C12 C13 1.383(11) . ?
C55 C54 1.391(11) . ?
F12 C99 1.314(14) . ?
C64 C63 1.377(12) . ?
C95 C96 1.383(11) . ?
C95 C94 1.418(10) . ?
C45 C44 1.402(10) . ?
C17 C18 1.203(10) . ?
C18 C19 1.442(9) . ?
F11 C99 1.352(13) . ?
C86 C85 1.406(10) . ?
C80 C79 1.390(11) . ?
C31 C30 1.463(11) . ?
C31 C32 1.382(10) . ?
C60 C59 1.397(10) . ?
C29 C30 1.392(11) . ?
C29 C28 1.377(12) . ?
C20 C19 1.394(10) . ?
C20 C21 1.384(10) . ?
C79 C78 1.393(11) . ?
C70 C71 1.393(10) . ?
C70 C69 1.405(11) . ?
C82 C83 1.414(11) . ?
C3 C4 1.389(12) . ?
C44 C49 1.413(11) . ?
C77 C76 1.389(12) . ?
C77 C78 1.377(12) . ?
C22 C21 1.391(11) . ?
C22 C23 1.393(11) . ?
C22 C25 1.480(11) . ?
C49 C48 1.393(10) . ?
C24 C19 1.403(10) . ?
C24 C23 1.387(10) . ?
C96 C97 1.407(12) . ?
C59 C58 1.388(12) . ?
C27 C28 1.389(12) . ?
C27 C26 1.394(11) . ?
C51 C52 1.366(12) . ?
C87 C85 1.472(11) . ?
C87 C88 1.377(11) . ?
C90 C91 1.378(11) . ?
C90 C89 1.391(11) . ?
C52 C53 1.404(12) . ?
C9 C8 1.389(12) . ?
C94 C112 1.392(11) . ?
C85 C84 1.389(10) . ?
C16 C15 1.361(11) . ?
C74 C73 1.397(11) . ?
C74 C69 1.391(11) . ?
C98 C97 1.380(13) . ?
C98 C112 1.389(12) . ?
C88 C89 1.400(12) . ?
C7 C8 1.398(12) . ?
C83 C84 1.392(12) . ?
C15 C14 1.382(12) . ?
C68 C69 1.442(10) . ?
C48 C47 1.380(11) . ?
C33 C34 1.405(11) . ?
C33 C32 1.406(12) . ?
C53 C54 1.382(13) . ?
C47 C50 1.496(10) . ?
C97 C99 1.487(12) . ?
C14 C13 1.379(12) . ?
C25 F1A 1.27(2) . ?
C25 F3A 1.35(2) . ?
C25 F2A 1.43(2) . ?
C103 S1A 1.73(2) . ?
C100 S2A 1.620(17) . ?
C102 S1A 1.714(19) . ?
C101 S2A 1.789(17) . ?
