#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:43:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179125 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/87/4308785.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_4308785
loop_
_publ_author_name
'Hershel Jude'
'Jeanette A. Krause Bauer'
'William B. Connick'
_publ_contact_author_address
;     Department of Chemistry
      University of Cincinnati
      Cincinnati, OH 45221-0172 USA
;
_publ_contact_author_email       bill.connick@uc.edu
_publ_contact_author_fax         '513 556 9239'
_publ_contact_author_name        'Dr. William B. Connick'
_publ_contact_author_phone       '513 556 0148'
_publ_section_title
;
Luminescent Platinum(II) Dimers with a Cyclometallating Aryldiamine Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1211
_journal_page_last               1220
_journal_paper_doi               10.1021/ic049166h
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C42 H58 F6 N6 O6 Pt2 S2'
_chemical_formula_weight         1311.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.458(1)
_cell_angle_beta                 92.527(1)
_cell_angle_gamma                106.880(1)
_cell_formula_units_Z            2
_cell_length_a                   12.5240(5)
_cell_length_b                   14.1570(6)
_cell_length_c                   14.2928(6)
_cell_measurement_reflns_used    8072
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.58
_cell_volume                     2303.46(17)
_computing_cell_refinement       'Bruker SAINT v6.28A'
_computing_data_collection       'Bruker SMART v5.628'
_computing_data_reduction        'Bruker SAINT v6.28A'
_computing_molecular_graphics
'Bruker SHELXTL v6.12 and Crystal Impact DIAMOND v2.1e (1997)'
_computing_publication_material  'Bruker SHELXTL v6.12'
_computing_structure_refinement  'Bruker SHELXTL v6.12'
_computing_structure_solution    'Bruker SHELXTL v6.12'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'SMART6000 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31588
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.235
_exptl_absorpt_correction_T_max  0.6694
_exptl_absorpt_correction_T_min  0.4548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.05 (Sheldrick)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         4.323
_refine_diff_density_min         -3.394
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         11310
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0472P)²+8.0072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                9455
_reflns_number_total             11310
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic049166hsi20040626_044934_2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4308785
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.036139(14) 0.306107(13) 0.334068(13) 0.01446(6) Uani 1 1 d . . .
Pt2 Pt 0.488948(14) 0.119539(14) 0.200068(13) 0.01518(6) Uani 1 1 d . . .
N1 N 0.0641(3) 0.4323(3) 0.2792(3) 0.0170(8) Uani 1 1 d . . .
N2 N -0.0384(4) 0.1903(3) 0.4003(3) 0.0189(8) Uani 1 1 d . . .
N3 N 0.1780(4) 0.2622(3) 0.2846(3) 0.0174(8) Uani 1 1 d . . .
N4 N 0.3577(4) 0.1882(3) 0.2318(3) 0.0174(8) Uani 1 1 d . . .
N5 N 0.5688(4) 0.2072(3) 0.1119(3) 0.0185(8) Uani 1 1 d . . .
N6 N 0.4424(3) 0.0122(3) 0.2782(3) 0.0177(8) Uani 1 1 d . . .
C1 C -0.0917(4) 0.3496(4) 0.3758(4) 0.0189(10) Uani 1 1 d . . .
C2 C -0.1800(4) 0.2816(4) 0.4028(4) 0.0209(10) Uani 1 1 d . . .
C3 C -0.2703(5) 0.3141(5) 0.4347(4) 0.0263(11) Uani 1 1 d . . .
H3 H -0.3303 0.2699 0.4560 0.032 Uiso 1 1 calc R . .
C4 C -0.2719(4) 0.4121(4) 0.4351(4) 0.0270(12) Uani 1 1 d . . .
H4 H -0.3337 0.4343 0.4568 0.032 Uiso 1 1 calc R . .
C5 C -0.1850(5) 0.4783(4) 0.4045(4) 0.0254(11) Uani 1 1 d . . .
H5 H -0.1884 0.5441 0.4035 0.030 Uiso 1 1 calc R . .
C6 C -0.0932(4) 0.4467(4) 0.3756(4) 0.0213(10) Uani 1 1 d . . .
C7 C 0.0120(4) 0.5078(4) 0.3438(4) 0.0206(10) Uani 1 1 d . . .
H7A H 0.0667 0.5543 0.4024 0.025 Uiso 1 1 calc R . .
H7B H -0.0077 0.5510 0.3065 0.025 Uiso 1 1 calc R . .
C8 C 0.0054(4) 0.3906(4) 0.1750(4) 0.0193(10) Uani 1 1 d . . .
H8A H -0.0761 0.3591 0.1756 0.023 Uiso 1 1 calc R . .
H8B H 0.0340 0.3348 0.1375 0.023 Uiso 1 1 calc R . .
C9 C 0.0206(5) 0.4714(4) 0.1214(4) 0.0266(11) Uani 1 1 d . . .
H9A H -0.0183 0.5217 0.1522 0.032 Uiso 1 1 calc R . .
H9B H -0.0144 0.4368 0.0519 0.032 Uiso 1 1 calc R . .
C10 C 0.1460(5) 0.5298(5) 0.1250(4) 0.0305(12) Uani 1 1 d . . .
H10A H 0.1828 0.4819 0.0853 0.037 Uiso 1 1 calc R . .
H10B H 0.1533 0.5872 0.0966 0.037 Uiso 1 1 calc R . .
C11 C 0.2041(5) 0.5736(4) 0.2317(4) 0.0270(12) Uani 1 1 d . . .
H11A H 0.2857 0.6067 0.2331 0.032 Uiso 1 1 calc R . .
H11B H 0.1730 0.6273 0.2694 0.032 Uiso 1 1 calc R . .
C12 C 0.1868(4) 0.4880(4) 0.2796(4) 0.0211(10) Uani 1 1 d . . .
H12A H 0.2227 0.4371 0.2443 0.025 Uiso 1 1 calc R . .
H12B H 0.2247 0.5186 0.3485 0.025 Uiso 1 1 calc R . .
C13 C -0.1642(4) 0.1761(4) 0.3861(4) 0.0227(11) Uani 1 1 d . . .
H13A H -0.1983 0.1306 0.3186 0.027 Uiso 1 1 calc R . .
H13B H -0.2019 0.1430 0.4334 0.027 Uiso 1 1 calc R . .
C14 C -0.0282(4) 0.0832(4) 0.3571(4) 0.0219(10) Uani 1 1 d . . .
H14A H -0.0434 0.0630 0.2844 0.026 Uiso 1 1 calc R . .
H14B H -0.0866 0.0332 0.3790 0.026 Uiso 1 1 calc R . .
C15 C 0.0862(5) 0.0747(4) 0.3855(4) 0.0258(11) Uani 1 1 d . . .
H15A H 0.1422 0.1112 0.3503 0.031 Uiso 1 1 calc R . .
H15B H 0.0820 0.0007 0.3640 0.031 Uiso 1 1 calc R . .
C16 C 0.1264(5) 0.1207(4) 0.4964(4) 0.0273(12) Uani 1 1 d . . .
H16A H 0.0791 0.0764 0.5313 0.033 Uiso 1 1 calc R . .
H16B H 0.2052 0.1223 0.5099 0.033 Uiso 1 1 calc R . .
C17 C 0.1192(5) 0.2296(4) 0.5343(4) 0.0243(11) Uani 1 1 d . . .
H17A H 0.1419 0.2572 0.6065 0.029 Uiso 1 1 calc R . .
H17B H 0.1715 0.2755 0.5037 0.029 Uiso 1 1 calc R . .
C18 C 0.0006(4) 0.2288(4) 0.5100(4) 0.0208(10) Uani 1 1 d . . .
H18A H -0.0035 0.3000 0.5375 0.025 Uiso 1 1 calc R . .
H18B H -0.0508 0.1837 0.5418 0.025 Uiso 1 1 calc R . .
C19 C 0.1681(4) 0.1844(4) 0.2004(4) 0.0187(10) Uani 1 1 d . . .
H19 H 0.0984 0.1543 0.1580 0.022 Uiso 1 1 calc R . .
C20 C 0.2566(4) 0.1482(4) 0.1750(4) 0.0201(10) Uani 1 1 d . . .
H20 H 0.2462 0.0932 0.1155 0.024 Uiso 1 1 calc R . .
C21 C 0.3693(4) 0.2684(4) 0.3128(4) 0.0184(9) Uani 1 1 d . . .
H21 H 0.4403 0.3007 0.3533 0.022 Uiso 1 1 calc R . .
C22 C 0.2801(4) 0.3054(4) 0.3389(4) 0.0198(10) Uani 1 1 d . . .
H22 H 0.2916 0.3627 0.3966 0.024 Uiso 1 1 calc R . .
C23 C 0.6041(4) 0.0550(4) 0.1703(4) 0.0166(9) Uani 1 1 d . . .
C24 C 0.6179(4) -0.0139(4) 0.2183(4) 0.0174(9) Uani 1 1 d . . .
C25 C 0.6989(4) -0.0626(4) 0.1944(4) 0.0216(10) Uani 1 1 d . . .
H25 H 0.7065 -0.1129 0.2239 0.026 Uiso 1 1 calc R . .
C26 C 0.7698(4) -0.0360(4) 0.1254(4) 0.0242(11) Uani 1 1 d . . .
H26 H 0.8269 -0.0675 0.1101 0.029 Uiso 1 1 calc R . .
C27 C 0.7575(4) 0.0357(4) 0.0797(4) 0.0228(11) Uani 1 1 d . . .
H27 H 0.8073 0.0544 0.0349 0.027 Uiso 1 1 calc R . .
C28 C 0.6722(4) 0.0796(4) 0.0998(4) 0.0211(10) Uani 1 1 d . . .
C29 C 0.6355(5) 0.1461(4) 0.0482(4) 0.0226(11) Uani 1 1 d . . .
H29A H 0.5882 0.1016 -0.0152 0.027 Uiso 1 1 calc R . .
H29B H 0.7025 0.1947 0.0338 0.027 Uiso 1 1 calc R . .
C30 C 0.4855(4) 0.2265(4) 0.0465(4) 0.0233(11) Uani 1 1 d . . .
H30A H 0.4363 0.2588 0.0879 0.028 Uiso 1 1 calc R . .
H30B H 0.4372 0.1590 0.0010 0.028 Uiso 1 1 calc R . .
C31 C 0.5396(5) 0.2962(5) -0.0139(4) 0.0287(12) Uani 1 1 d . . .
H31A H 0.5851 0.2627 -0.0589 0.034 Uiso 1 1 calc R . .
H31B H 0.4802 0.3065 -0.0543 0.034 Uiso 1 1 calc R . .
C32 C 0.6143(5) 0.4006(5) 0.0544(5) 0.0313(13) Uani 1 1 d . . .
H32A H 0.5675 0.4371 0.0946 0.038 Uiso 1 1 calc R . .
H32B H 0.6533 0.4439 0.0150 0.038 Uiso 1 1 calc R . .
C33 C 0.7014(5) 0.3850(4) 0.1221(4) 0.0290(12) Uani 1 1 d . . .
H33A H 0.7549 0.3578 0.0823 0.035 Uiso 1 1 calc R . .
H33B H 0.7447 0.4528 0.1703 0.035 Uiso 1 1 calc R . .
C34 C 0.6462(4) 0.3097(4) 0.1773(4) 0.0219(10) Uani 1 1 d . . .
H34A H 0.7060 0.2971 0.2150 0.026 Uiso 1 1 calc R . .
H34B H 0.6029 0.3427 0.2252 0.026 Uiso 1 1 calc R . .
C35 C 0.5442(5) -0.0214(4) 0.2992(4) 0.0236(11) Uani 1 1 d . . .
H35A H 0.5878 0.0239 0.3638 0.028 Uiso 1 1 calc R . .
H35B H 0.5185 -0.0938 0.3013 0.028 Uiso 1 1 calc R . .
C36 C 0.4006(5) 0.0512(4) 0.3739(4) 0.0216(10) Uani 1 1 d . . .
H36A H 0.3387 0.0783 0.3615 0.026 Uiso 1 1 calc R . .
H36B H 0.4625 0.1096 0.4189 0.026 Uiso 1 1 calc R . .
C37 C 0.3584(5) -0.0313(4) 0.4245(4) 0.0227(10) Uani 1 1 d . . .
H37A H 0.3306 -0.0012 0.4862 0.027 Uiso 1 1 calc R . .
H37B H 0.4212 -0.0552 0.4419 0.027 Uiso 1 1 calc R . .
C38 C 0.2633(5) -0.1238(4) 0.3566(4) 0.0243(11) Uani 1 1 d . . .
H38A H 0.2404 -0.1789 0.3884 0.029 Uiso 1 1 calc R . .
H38B H 0.1971 -0.1016 0.3453 0.029 Uiso 1 1 calc R . .
C39 C 0.3020(5) -0.1664(4) 0.2586(4) 0.0223(10) Uani 1 1 d . . .
H39A H 0.2376 -0.2211 0.2130 0.027 Uiso 1 1 calc R . .
H39B H 0.3606 -0.1980 0.2688 0.027 Uiso 1 1 calc R . .
C40 C 0.3493(4) -0.0803(4) 0.2131(4) 0.0199(10) Uani 1 1 d . . .
H40A H 0.3781 -0.1098 0.1518 0.024 Uiso 1 1 calc R . .
H40B H 0.2870 -0.0563 0.1947 0.024 Uiso 1 1 calc R . .
S1 S 0.02868(12) 0.82678(11) 0.08305(10) 0.0253(3) Uani 1 1 d D . .
O1 O 0.0797(4) 0.9293(3) 0.1517(3) 0.0389(10) Uani 1 1 d D . .
O2 O -0.0549(4) 0.8189(4) 0.0068(3) 0.0374(10) Uani 1 1 d D . .
O3 O 0.1072(4) 0.7704(4) 0.0513(3) 0.0353(10) Uani 1 1 d D . .
C41 C -0.0537(5) 0.7548(4) 0.1566(4) 0.0295(12) Uani 1 1 d D . .
F1 F 0.0102(3) 0.7465(3) 0.2292(3) 0.0458(10) Uani 1 1 d D . .
F2 F -0.1144(3) 0.6596(3) 0.1046(4) 0.0523(11) Uani 1 1 d D . .
F3 F -0.1253(4) 0.8022(4) 0.2008(3) 0.0537(12) Uani 1 1 d D . .
S2 S 0.4592(2) 0.2957(3) -0.39239(15) 0.0857(11) Uani 1 1 d D . .
O4 O 0.3982(5) 0.3020(6) -0.4726(4) 0.079(2) Uani 1 1 d D . .
O5 O 0.5590(6) 0.2783(8) -0.3915(6) 0.1035(17) Uani 1 1 d D . .
O6 O 0.3698(7) 0.2059(7) -0.3588(6) 0.1035(17) Uani 1 1 d D . .
C42 C 0.4449(10) 0.3854(10) -0.2854(8) 0.1035(17) Uani 1 1 d D . .
F4 F 0.4928(5) 0.3829(6) -0.2046(4) 0.103(2) Uani 1 1 d D . .
F5 F 0.3531(6) 0.4063(7) -0.2776(7) 0.142(3) Uani 1 1 d D . .
F6 F 0.5266(7) 0.4809(7) -0.2975(7) 0.142(3) Uani 1 1 d 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 N1 81.36(19) . . ?
C1 Pt1 N2 80.77(19) . . ?
N1 Pt1 N2 162.07(16) . . ?
C1 Pt1 N3 177.76(19) . . ?
N1 Pt1 N3 96.45(16) . . ?
N2 Pt1 N3 101.41(16) . . ?
C23 Pt2 N6 81.76(19) . . ?
C23 Pt2 N5 82.71(19) . . ?
N6 Pt2 N5 164.47(16) . . ?
C23 Pt2 N4 178.70(18) . . ?
N6 Pt2 N4 97.55(15) . . ?
N5 Pt2 N4 97.96(16) . . ?
C8 N1 C12 109.0(4) . . ?
C8 N1 C7 110.9(4) . . ?
C12 N1 C7 109.1(4) . . ?
C8 N1 Pt1 107.0(3) . . ?
C12 N1 Pt1 114.1(3) . . ?
C7 N1 Pt1 106.8(3) . . ?
C14 N2 C18 109.4(4) . . ?
C14 N2 C13 105.6(4) . . ?
C18 N2 C13 107.3(4) . . ?
C14 N2 Pt1 118.2(3) . . ?
C18 N2 Pt1 110.8(3) . . ?
C13 N2 Pt1 104.7(3) . . ?
C22 N3 C19 116.6(4) . . ?
C22 N3 Pt1 121.5(3) . . ?
C19 N3 Pt1 121.8(3) . . ?
C21 N4 C20 116.6(4) . . ?
C21 N4 Pt2 121.7(3) . . ?
C20 N4 Pt2 121.6(3) . . ?
C34 N5 C30 108.9(4) . . ?
C34 N5 C29 110.4(4) . . ?
C30 N5 C29 109.1(4) . . ?
C34 N5 Pt2 109.0(3) . . ?
C30 N5 Pt2 111.9(3) . . ?
C29 N5 Pt2 107.4(3) . . ?
C36 N6 C40 108.0(4) . . ?
C36 N6 C35 108.5(4) . . ?
C40 N6 C35 109.3(4) . . ?
C36 N6 Pt2 115.0(3) . . ?
C40 N6 Pt2 107.3(3) . . ?
C35 N6 Pt2 108.6(3) . . ?
C6 C1 C2 122.1(5) . . ?
C6 C1 Pt1 118.7(4) . . ?
C2 C1 Pt1 119.2(4) . . ?
C3 C2 C1 118.9(5) . . ?
C3 C2 C13 129.1(5) . . ?
C1 C2 C13 111.9(4) . . ?
C2 C3 C4 119.2(5) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 121.5(5) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 119.0(5) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C1 C6 C5 119.2(5) . . ?
C1 C6 C7 113.2(4) . . ?
C5 C6 C7 127.7(5) . . ?
C6 C7 N1 109.0(4) . . ?
C6 C7 H7A 109.9 . . ?
N1 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
N1 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
N1 C8 C9 114.4(4) . . ?
N1 C8 H8A 108.7 . . ?
C9 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
C9 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C8 C9 C10 111.4(5) . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 109.9(5) . . ?
C11 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 C10 110.8(5) . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N1 C12 C11 112.9(4) . . ?
N1 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
N1 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C2 C13 N2 108.9(4) . . ?
C2 C13 H13A 109.9 . . ?
N2 C13 H13A 109.9 . . ?
C2 C13 H13B 109.9 . . ?
N2 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
N2 C14 C15 114.2(4) . . ?
N2 C14 H14A 108.7 . . ?
C15 C14 H14A 108.7 . . ?
N2 C14 H14B 108.7 . . ?
C15 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 C16 112.8(5) . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 110.5(4) . . ?
C17 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C16 110.0(5) . . ?
C18 C17 H17A 109.7 . . ?
C16 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C17 C18 N2 112.5(4) . . ?
C17 C18 H18A 109.1 . . ?
N2 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
N2 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
N3 C19 C20 121.4(5) . . ?
N3 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
N4 C20 C19 122.1(5) . . ?
N4 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
N4 C21 C22 121.5(5) . . ?
N4 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
N3 C22 C21 121.6(5) . . ?
N3 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C28 121.8(4) . . ?
C24 C23 Pt2 119.8(4) . . ?
C28 C23 Pt2 118.4(4) . . ?
C23 C24 C25 119.5(5) . . ?
C23 C24 C35 113.6(4) . . ?
C25 C24 C35 126.8(5) . . ?
C24 C25 C26 118.9(5) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C27 C26 C25 121.1(5) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C28 C27 C26 119.5(5) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C23 119.0(5) . . ?
C27 C28 C29 127.3(5) . . ?
C23 C28 C29 113.6(4) . . ?
C28 C29 N5 110.4(4) . . ?
C28 C29 H29A 109.6 . . ?
N5 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
N5 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
N5 C30 C31 113.9(4) . . ?
N5 C30 H30A 108.8 . . ?
C31 C30 H30A 108.8 . . ?
N5 C30 H30B 108.8 . . ?
C31 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C32 C31 C30 109.8(5) . . ?
C32 C31 H31A 109.7 . . ?
C30 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C31 C32 C33 110.1(5) . . ?
C31 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C34 C33 C32 111.8(5) . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
N5 C34 C33 114.1(4) . . ?
N5 C34 H34A 108.7 . . ?
C33 C34 H34A 108.7 . . ?
N5 C34 H34B 108.7 . . ?
C33 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C24 C35 N6 108.9(4) . . ?
C24 C35 H35A 109.9 . . ?
N6 C35 H35A 109.9 . . ?
C24 C35 H35B 109.9 . . ?
N6 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
N6 C36 C37 113.6(4) . . ?
N6 C36 H36A 108.8 . . ?
C37 C36 H36A 108.8 . . ?
N6 C36 H36B 108.8 . . ?
C37 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C36 C37 C38 110.4(4) . . ?
C36 C37 H37A 109.6 . . ?
C38 C37 H37A 109.6 . . ?
C36 C37 H37B 109.6 . . ?
C38 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C39 C38 C37 110.3(4) . . ?
C39 C38 H38A 109.6 . . ?
C37 C38 H38A 109.6 . . ?
C39 C38 H38B 109.6 . . ?
C37 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
C38 C39 C40 110.7(4) . . ?
C38 C39 H39A 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
N6 C40 C39 115.1(4) . . ?
N6 C40 H40A 108.5 . . ?
C39 C40 H40A 108.5 . . ?
N6 C40 H40B 108.5 . . ?
C39 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
O2 S1 O1 115.3(3) . . ?
O2 S1 O3 115.4(3) . . ?
O1 S1 O3 114.4(3) . . ?
O2 S1 C41 102.8(3) . . ?
O1 S1 C41 103.6(3) . . ?
O3 S1 C41 102.9(3) . . ?
F2 C41 F1 106.5(5) . . ?
F2 C41 F3 107.1(5) . . ?
F1 C41 F3 105.7(5) . . ?
F2 C41 S1 113.0(4) . . ?
F1 C41 S1 112.6(4) . . ?
F3 C41 S1 111.5(4) . . ?
O5 S2 O4 126.0(5) . . ?
O5 S2 O6 108.3(5) . . ?
O4 S2 O6 103.5(5) . . ?
O5 S2 C42 114.5(5) . . ?
O4 S2 C42 109.3(5) . . ?
O6 S2 C42 87.5(5) . . ?
F5 C42 F4 114.2(10) . . ?
F5 C42 F6 104.4(10) . . ?
F4 C42 F6 100.4(9) . . ?
F5 C42 S2 119.9(8) . . ?
F4 C42 S2 115.2(8) . . ?
F6 C42 S2 98.1(7) . . ?
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 C1 1.936(5) . ?
Pt1 N1 2.094(4) . ?
Pt1 N2 2.126(4) . ?
Pt1 N3 2.132(4) . ?
Pt2 C23 1.922(5) . ?
Pt2 N6 2.098(4) . ?
Pt2 N5 2.099(4) . ?
Pt2 N4 2.144(4) . ?
N1 C8 1.504(6) . ?
N1 C12 1.509(6) . ?
N1 C7 1.523(6) . ?
N2 C14 1.512(6) . ?
N2 C18 1.513(6) . ?
N2 C13 1.526(6) . ?
N3 C22 1.342(7) . ?
N3 C19 1.353(6) . ?
N4 C21 1.340(6) . ?
N4 C20 1.348(7) . ?
N5 C34 1.500(7) . ?
N5 C30 1.504(7) . ?
N5 C29 1.523(6) . ?
N6 C36 1.500(6) . ?
N6 C40 1.506(6) . ?
N6 C35 1.530(6) . ?
C1 C6 1.381(7) . ?
C1 C2 1.388(7) . ?
C2 C3 1.388(7) . ?
C2 C13 1.516(7) . ?
C3 C4 1.391(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.518(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.521(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.539(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.531(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.521(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.519(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.532(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.514(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.506(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.372(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.389(7) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.385(7) . ?
C23 C28 1.402(7) . ?
C24 C25 1.387(7) . ?
C24 C35 1.519(7) . ?
C25 C26 1.412(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.503(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.524(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.520(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.530(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.527(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.524(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.532(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.521(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.524(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
S1 O2 1.434(4) . ?
S1 O1 1.441(4) . ?
S1 O3 1.449(4) . ?
S1 C41 1.816(6) . ?
C41 F2 1.317(7) . ?
C41 F1 1.334(7) . ?
C41 F3 1.346(7) . ?
S2 O5 1.342(7) . ?
S2 O4 1.388(6) . ?
S2 O6 1.632(9) . ?
S2 C42 1.743(11) . ?
C42 F5 1.271(11) . ?
C42 F4 1.292(11) . ?
C42 F6 1.500(13) . ?
