#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/35/4103537.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_4103537
loop_
_publ_author_name
'Antonia Kaloudi-Chantzea'
'Nikolaos Karakostas'
'Catherine P. Raptopoulou'
'Vassilis Psycharis'
'Emmanuel Saridakis'
'Jan Griebel'
'Ralf Hermann'
'George Pistolis'
_publ_section_title
;
 Coordination-Driven Self Assembly of a Brilliantly Fluorescent Rhomboid
 Cavitand Composed of Bodipy-Dye Subunits
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16327
_journal_page_last               16329
_journal_paper_doi               10.1021/ja1064679
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C130 H143.2 B2 F12 N8 O16.6 P4 Pt2 S4'
_chemical_formula_weight         2975.25
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.2680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.6804(3)
_cell_length_b                   30.5202(5)
_cell_length_c                   27.2342(4)
_cell_measurement_reflns_used    90613
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.94
_cell_measurement_theta_min      6.63
_cell_volume                     16042.9(4)
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            111743
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         6.63
_exptl_absorpt_coefficient_mu    4.649
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.010
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            fuxia
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             6040
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.880
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    ref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         13298
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0554
_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)+(0.1144P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1758
_reflns_number_gt                10314
_reflns_number_total             13298
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1064679_si_002.cif
_cod_data_source_block           pist3
_cod_original_formula_sum        'C130 H143.20 B2 F12 N8 O16.60 P4 Pt2 S4'
_cod_database_code               4103537
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pt1 Pt 0.172580(9) 0.408407(8) 0.404628(7) 0.05772(13) Uani 1 1 d .
P1 P 0.13811(7) 0.33838(5) 0.38748(5) 0.0664(4) Uani 1 1 d .
P2 P 0.06558(6) 0.43462(5) 0.37203(5) 0.0621(3) Uani 1 1 d .
B B 0.6225(3) 0.3289(2) 0.5113(3) 0.0752(18) Uani 1 1 d .
C1 C 0.6292(5) 0.3677(3) 0.4086(3) 0.125(3) Uani 1 1 d .
H1A H 0.6051 0.3811 0.4321 0.175 Uiso 1 1 calc R
H1B H 0.6023 0.3708 0.3753 0.175 Uiso 1 1 calc R
H1C H 0.6733 0.3818 0.4105 0.175 Uiso 1 1 calc R
C2 C 0.6400(3) 0.3205(3) 0.4206(3) 0.094(2) Uani 1 1 d .
C3 C 0.6531(4) 0.2865(3) 0.3870(3) 0.102(2) Uani 1 1 d .
C4 C 0.6546(6) 0.2943(4) 0.3331(3) 0.160(4) Uani 1 1 d .
H4A H 0.6857 0.2733 0.3224 0.208 Uiso 1 1 calc R
H4B H 0.6726 0.3234 0.3294 0.208 Uiso 1 1 calc R
C5 C 0.5833(7) 0.2901(5) 0.2995(4) 0.218(6) Uani 1 1 d .
H5A H 0.5875 0.2932 0.2652 0.305 Uiso 1 1 calc R
H5B H 0.5534 0.3127 0.3078 0.305 Uiso 1 1 calc R
H5C H 0.5640 0.2619 0.3044 0.305 Uiso 1 1 calc R
C6 C 0.6776(4) 0.2045(3) 0.3921(4) 0.138(3) Uani 1 1 d .
H6A H 0.6552 0.2012 0.3590 0.193 Uiso 1 1 d .
H6B H 0.6620 0.1802 0.4122 0.193 Uiso 1 1 d .
H6C H 0.7269 0.2013 0.3961 0.193 Uiso 1 1 d .
C7 C 0.6598(3) 0.2483(3) 0.4154(3) 0.096(2) Uani 1 1 d .
C8 C 0.6536(3) 0.2590(2) 0.4647(3) 0.0793(17) Uani 1 1 d .
C9 C 0.6566(3) 0.2331(2) 0.5074(3) 0.0811(17) Uani 1 1 d .
C10 C 0.6692(4) 0.1832(3) 0.5040(4) 0.123(3) Uani 1 1 d .
H10A H 0.6942 0.1739 0.5366 0.172 Uiso 1 1 d .
H10B H 0.6973 0.1784 0.4798 0.172 Uiso 1 1 d .
H10C H 0.6264 0.1690 0.4958 0.172 Uiso 1 1 d .
C11 C 0.6477(3) 0.2503(2) 0.5512(3) 0.0830(17) Uani 1 1 d .
C12 C 0.6480(4) 0.2327(3) 0.6011(3) 0.107(2) Uani 1 1 d .
C13 C 0.6591(6) 0.1835(3) 0.6164(4) 0.161(4) Uani 1 1 d .
H13A H 0.6535 0.1811 0.6503 0.226 Uiso 1 1 d .
H13B H 0.7047 0.1748 0.6134 0.226 Uiso 1 1 d .
H13C H 0.6252 0.1664 0.5949 0.226 Uiso 1 1 d .
C14 C 0.6368(5) 0.2657(4) 0.6324(4) 0.122(3) Uani 1 1 d .
C15 C 0.6509(11) 0.2661(5) 0.6954(7) 0.235(9) Uani 1 1 d .
H15A H 0.6874 0.2463 0.7108 0.306 Uiso 1 1 calc R
H15B H 0.6589 0.2953 0.7096 0.306 Uiso 1 1 calc R
C16 C 0.5862(10) 0.2506(9) 0.6958(6) 0.309(11) Uani 1 1 d .
H16A H 0.5859 0.2364 0.7272 0.433 Uiso 1 1 calc R
H16B H 0.5732 0.2299 0.6691 0.433 Uiso 1 1 calc R
H16C H 0.5539 0.2745 0.6915 0.433 Uiso 1 1 calc R
C17 C 0.6261(4) 0.3042(3) 0.6040(3) 0.102(2) Uani 1 1 d .
C18 C 0.6077(5) 0.3482(3) 0.6186(3) 0.121(3) Uani 1 1 d .
H18A H 0.6034 0.3675 0.5903 0.158 Uiso 1 1 calc R
H18B H 0.6433 0.3589 0.6451 0.158 Uiso 1 1 calc R
H18C H 0.5645 0.3470 0.6298 0.158 Uiso 1 1 calc R
C19 C 0.5424(3) 0.3425(2) 0.4982(3) 0.0825(17) Uani 1 1 d .
C20 C 0.4838(3) 0.3532(2) 0.4852(2) 0.0811(17) Uani 1 1 d .
C21 C 0.4122(3) 0.3656(2) 0.4681(2) 0.0794(16) Uani 1 1 d .
C22 C 0.3867(3) 0.3753(2) 0.4188(3) 0.096(2) Uani 1 1 d .
H22 H 0.4166 0.3745 0.3963 0.125 Uiso 1 1 calc R
C23 C 0.3203(3) 0.3861(3) 0.4019(2) 0.0898(19) Uani 1 1 d .
H23 H 0.3053 0.3926 0.3681 0.117 Uiso 1 1 calc R
C24 C 0.3654(3) 0.3667(2) 0.4986(2) 0.092(2) Uani 1 1 d .
H24 H 0.3796 0.3598 0.5323 0.120 Uiso 1 1 calc R
C25 C 0.2976(3) 0.3779(3) 0.4807(2) 0.092(2) Uani 1 1 d .
H25 H 0.2668 0.3784 0.5026 0.120 Uiso 1 1 calc R
C26 C 0.6693(3) 0.37019(19) 0.5262(2) 0.0737(15) Uani 1 1 d .
C27 C 0.7004(3) 0.4040(2) 0.5372(3) 0.0825(19) Uani 1 1 d .
C28 C 0.7312(3) 0.44679(19) 0.5509(2) 0.0701(14) Uani 1 1 d .
C29 C 0.7548(3) 0.4725(2) 0.5172(2) 0.0755(15) Uani 1 1 d .
H29 H 0.7524 0.4626 0.4847 0.098 Uiso 1 1 calc R
C30 C 0.7818(3) 0.5127(2) 0.5306(2) 0.0742(15) Uani 1 1 d .
H30 H 0.7964 0.5300 0.5066 0.096 Uiso 1 1 calc R
C31 C 0.7655(3) 0.5034(2) 0.6113(2) 0.0786(16) Uani 1 1 d .
H31 H 0.7690 0.5140 0.6437 0.102 Uiso 1 1 calc R
C32 C 0.7371(3) 0.4630(2) 0.5990(3) 0.0852(18) Uani 1 1 d .
H32 H 0.7216 0.4463 0.6232 0.111 Uiso 1 1 calc R
C41 C 0.0074(2) 0.43367(19) 0.41546(19) 0.0665(13) Uani 1 1 d .
C42 C -0.0641(3) 0.4312(3) 0.4002(2) 0.0935(19) Uani 1 1 d .
H42 H -0.0836 0.4297 0.3662 0.122 Uiso 1 1 calc R
C43 C -0.1060(3) 0.4310(3) 0.4350(3) 0.117(2) Uani 1 1 d .
H43 H -0.1539 0.4302 0.4245 0.152 Uiso 1 1 calc R
C44 C -0.0775(4) 0.4318(3) 0.4852(3) 0.101(2) Uani 1 1 d .
H44 H -0.1064 0.4306 0.5084 0.132 Uiso 1 1 calc R
C45 C -0.0080(4) 0.4343(3) 0.5014(2) 0.098(2) Uani 1 1 d .
H45 H 0.0106 0.4353 0.5355 0.127 Uiso 1 1 calc R
C46 C 0.0353(3) 0.4354(2) 0.4669(2) 0.0759(15) Uani 1 1 d .
H46 H 0.0830 0.4372 0.4779 0.099 Uiso 1 1 calc R
C47 C 0.0662(3) 0.4911(2) 0.3512(2) 0.0755(15) Uani 1 1 d .
C48 C 0.0894(4) 0.5013(3) 0.3074(3) 0.099(2) Uani 1 1 d .
H48 H 0.1046 0.4793 0.2884 0.128 Uiso 1 1 calc R
C49 C 0.0893(5) 0.5452(3) 0.2924(3) 0.125(3) Uani 1 1 d .
H49 H 0.1012 0.5525 0.2620 0.162 Uiso 1 1 calc R
C50 C 0.0720(6) 0.5769(3) 0.3224(5) 0.141(4) Uani 1 1 d .
H50 H 0.0732 0.6061 0.3127 0.183 Uiso 1 1 calc R
C51 C 0.0537(7) 0.5675(3) 0.3642(4) 0.174(5) Uani 1 1 d .
H51 H 0.0437 0.5900 0.3848 0.227 Uiso 1 1 calc R
C52 C 0.0490(4) 0.5246(2) 0.3787(3) 0.114(3) Uani 1 1 d .
H52 H 0.0335 0.5186 0.4081 0.148 Uiso 1 1 calc R
C53 C 0.0222(3) 0.40628(18) 0.3167(2) 0.0712(16) Uani 1 1 d .
H53A H -0.0229 0.4196 0.3056 0.093 Uiso 1 1 calc R
H53B H 0.0485 0.4107 0.2905 0.093 Uiso 1 1 calc R
C54 C 0.0121(3) 0.3567(2) 0.3228(2) 0.0812(17) Uani 1 1 d .
H54A H -0.0207 0.3459 0.2941 0.106 Uiso 1 1 calc R
H54B H -0.0073 0.3516 0.3524 0.106 Uiso 1 1 calc R
C55 C 0.0803(3) 0.3308(2) 0.3276(2) 0.0798(17) Uani 1 1 d .
H55A H 0.1039 0.3399 0.3011 0.104 Uiso 1 1 calc R
H55B H 0.0696 0.2999 0.3229 0.104 Uiso 1 1 calc R
C56 C 0.0939(3) 0.3144(2) 0.4333(2) 0.0765(16) Uani 1 1 d .
C57 C 0.0627(4) 0.2738(3) 0.4235(3) 0.116(3) Uani 1 1 d .
H57 H 0.0646 0.2594 0.3937 0.151 Uiso 1 1 calc R
C58 C 0.0286(4) 0.2548(4) 0.4582(4) 0.136(4) Uani 1 1 d .
H58 H 0.0055 0.2283 0.4510 0.176 Uiso 1 1 calc R
C59 C 0.0290(4) 0.2749(4) 0.5021(5) 0.129(4) Uani 1 1 d .
H59 H 0.0064 0.2616 0.5252 0.168 Uiso 1 1 calc R
C60 C 0.0620(4) 0.3149(3) 0.5143(3) 0.117(3) Uani 1 1 d .
H60 H 0.0631 0.3279 0.5453 0.152 Uiso 1 1 calc R
C61 C 0.0936(3) 0.3350(2) 0.4782(3) 0.0904(19) Uani 1 1 d .
H61 H 0.1144 0.3623 0.4846 0.118 Uiso 1 1 calc R
C62 C 0.2095(3) 0.3011(2) 0.3853(3) 0.0871(18) Uani 1 1 d .
C63 C 0.2376(5) 0.2769(3) 0.4263(4) 0.131(3) Uani 1 1 d .
H63 H 0.2215 0.2799 0.4560 0.171 Uiso 1 1 calc R
C64 C 0.2907(7) 0.2477(5) 0.4231(6) 0.200(6) Uani 1 1 d .
H64 H 0.3060 0.2282 0.4493 0.260 Uiso 1 1 calc R
C65 C 0.3202(7) 0.2472(6) 0.3825(6) 0.217(7) Uani 1 1 d .
H65 H 0.3590 0.2298 0.3826 0.282 Uiso 1 1 calc R
C66 C 0.2935(6) 0.2727(4) 0.3399(5) 0.157(4) Uani 1 1 d .
H66 H 0.3127 0.2717 0.3112 0.204 Uiso 1 1 calc R
C67 C 0.2368(4) 0.2995(3) 0.3428(3) 0.120(3) Uani 1 1 d .
H67 H 0.2174 0.3167 0.3154 0.156 Uiso 1 1 calc R
N1 N 0.6416(2) 0.30390(17) 0.4658(2) 0.0762(13) Uani 1 1 d .
N2 N 0.6334(2) 0.29580(17) 0.5555(2) 0.0810(13) Uani 1 1 d .
N3 N 0.2749(2) 0.38787(16) 0.43293(16) 0.0659(10) Uani 1 1 d .
N4 N 0.7883(2) 0.52807(14) 0.57716(16) 0.0640(11) Uani 1 1 d .
S1 S 0.19793(13) 0.40677(9) 0.24839(8) 0.1189(9) Uani 1 1 d .
O1 O 0.1628(6) 0.3718(4) 0.2326(3) 0.224(4) Uani 1 1 d .
O2 O 0.1480(4) 0.4384(5) 0.2206(3) 0.254(6) Uani 1 1 d .
O3 O 0.2174(4) 0.4181(2) 0.2984(2) 0.140(2) Uani 1 1 d .
C81 C 0.2641(11) 0.4174(6) 0.2143(7) 0.253(9) Uiso 1 1 d D
F1 F 0.2439(4) 0.4093(2) 0.1679(4) 0.191(3) Uiso 1 1 d D
F2 F 0.2888(6) 0.4563(4) 0.2248(4) 0.301(5) Uiso 1 1 d D
F3 F 0.3055(9) 0.3875(5) 0.2382(6) 0.376(7) Uiso 1 1 d D
S2 S 0.3107(2) 0.09414(11) 0.40350(10) 0.1607(14) Uani 1 1 d .
O4 O 0.3176(5) 0.0846(3) 0.4518(3) 0.177(3) Uani 1 1 d .
O5 O 0.2735(10) 0.1224(5) 0.3772(6) 0.345(9) Uani 1 1 d .
O6 O 0.3837(11) 0.1115(6) 0.3945(6) 0.344(10) Uani 1 1 d .
C82 C 0.3043(14) 0.0518 0.3649(11) 0.62(4) Uiso 1 1 d D
F4 F 0.2735(8) 0.0204(5) 0.3832(5) 0.369(6) Uiso 1 1 d D
F5 F 0.3608(11) 0.0369(8) 0.3554(8) 0.487(11) Uiso 1 1 d D
F6 F 0.2683(10) 0.0582(6) 0.3203(8) 0.440(9) Uiso 1 1 d D
C1E C 0.2764(11) 0.1296(7) 0.2222(8) 0.274(8) Uiso 1 1 d .
C2E C 0.3226(14) 0.1643(8) 0.2441(8) 0.292(9) Uiso 1 1 d .
O1E O 0.3828(7) 0.1839(4) 0.2601(4) 0.232(4) Uiso 1 1 d .
C3E C 0.4361(12) 0.1748(7) 0.3010(9) 0.268(8) Uiso 1 1 d .
C4E C 0.4814(6) 0.1883(4) 0.3478(4) 0.147(3) Uiso 1 1 d .
O1W O 0.1306(19) 0.1838(12) 0.3481(13) 0.360(14) Uiso 0.50 1 d P
O2W O 0.867(2) 0.0420(14) 0.2904(18) 0.303(19) Uiso 0.30 1 d P
O3W O 0.0709(15) 0.1579(9) 0.3659(10) 0.285(10) Uiso 0.50 1 d P
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'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 '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
N3 Pt1 N4 84.73(17) . 5_666
N3 Pt1 P1 91.20(13) . .
N4 Pt1 P1 175.93(11) 5_666 .
N3 Pt1 P2 176.07(13) . .
N4 Pt1 P2 92.10(11) 5_666 .
P1 Pt1 P2 91.97(5) . .
C56 P1 C55 105.5(3) . .
C56 P1 C62 104.4(3) . .
C55 P1 C62 104.1(3) . .
C56 P1 Pt1 113.8(2) . .
C55 P1 Pt1 114.6(2) . .
C62 P1 Pt1 113.3(2) . .
C41 P2 C53 106.5(3) . .
C41 P2 C47 105.4(3) . .
C53 P2 C47 103.0(3) . .
C41 P2 Pt1 113.52(18) . .
C53 P2 Pt1 114.2(2) . .
C47 P2 Pt1 113.27(18) . .
N2 B N1 106.2(5) . .
N2 B C26 109.8(5) . .
N1 B C26 112.1(5) . .
N2 B C19 108.8(5) . .
N1 B C19 109.2(5) . .
C26 B C19 110.7(5) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 C3 110.0(7) . .
N1 C2 C1 123.5(7) . .
C3 C2 C1 126.4(8) . .
C7 C3 C2 104.9(7) . .
C7 C3 C4 131.5(8) . .
C2 C3 C4 123.5(9) . .
C3 C4 C5 112.7(9) . .
C3 C4 H4A 109.1 . .
C5 C4 H4A 109.1 . .
C3 C4 H4B 109.1 . .
C5 C4 H4B 109.1 . .
H4A C4 H4B 107.8 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 H6A 112.9 . .
C7 C6 H6B 107.1 . .
H6A C6 H6B 108.1 . .
C7 C6 H6C 110.4 . .
H6A C6 H6C 112.2 . .
H6B C6 H6C 105.7 . .
C3 C7 C8 108.7(7) . .
C3 C7 C6 119.9(8) . .
C8 C7 C6 131.2(9) . .
N1 C8 C9 121.3(6) . .
N1 C8 C7 107.1(6) . .
C9 C8 C7 131.6(7) . .
C11 C9 C8 121.7(6) . .
C11 C9 C10 119.1(7) . .
C8 C9 C10 119.2(7) . .
C9 C10 H10A 107.0 . .
C9 C10 H10B 108.3 . .
H10A C10 H10B 109.3 . .
C9 C10 H10C 108.8 . .
H10A C10 H10C 110.7 . .
H10B C10 H10C 112.5 . .
C9 C11 N2 120.9(6) . .
C9 C11 C12 134.8(7) . .
N2 C11 C12 104.3(7) . .
C14 C12 C11 109.8(7) . .
C14 C12 C13 125.0(9) . .
C11 C12 C13 125.2(9) . .
C12 C13 H13A 107.2 . .
C12 C13 H13B 109.1 . .
H13A C13 H13B 110.6 . .
C12 C13 H13C 108.5 . .
H13A C13 H13C 110.8 . .
H13B C13 H13C 110.7 . .
C12 C14 C17 107.4(8) . .
C12 C14 C15 129.0(9) . .
C17 C14 C15 122.2(10) . .
C16 C15 C14 92.1(16) . .
C16 C15 H15A 113.3 . .
C14 C15 H15A 113.3 . .
C16 C15 H15B 113.3 . .
C14 C15 H15B 113.3 . .
H15A C15 H15B 110.6 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N2 C17 C14 109.9(8) . .
N2 C17 C18 120.4(7) . .
C14 C17 C18 129.7(9) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 B 175.3(7) . .
C19 C20 C21 178.4(8) . .
C24 C21 C22 115.6(5) . .
C24 C21 C20 123.0(6) . .
C22 C21 C20 121.3(6) . .
C23 C22 C21 122.5(6) . .
C23 C22 H22 118.7 . .
C21 C22 H22 118.7 . .
C22 C23 N3 121.1(6) . .
C22 C23 H23 119.5 . .
N3 C23 H23 119.5 . .
C21 C24 C25 121.3(6) . .
C21 C24 H24 119.4 . .
C25 C24 H24 119.4 . .
N3 C25 C24 121.6(6) . .
N3 C25 H25 119.2 . .
C24 C25 H25 119.2 . .
C27 C26 B 174.6(6) . .
C26 C27 C28 174.1(6) . .
C29 C28 C32 117.2(6) . .
C29 C28 C27 121.7(6) . .
C32 C28 C27 121.1(6) . .
C28 C29 C30 120.6(6) . .
C28 C29 H29 119.7 . .
C30 C29 H29 119.7 . .
N4 C30 C29 122.2(6) . .
N4 C30 H30 118.9 . .
C29 C30 H30 118.9 . .
N4 C31 C32 120.8(6) . .
N4 C31 H31 119.6 . .
C32 C31 H31 119.6 . .
C31 C32 C28 120.5(6) . .
C31 C32 H32 119.7 . .
C28 C32 H32 119.7 . .
C42 C41 C46 118.5(5) . .
C42 C41 P2 122.8(4) . .
C46 C41 P2 118.7(4) . .
C43 C42 C41 120.2(6) . .
C43 C42 H42 119.9 . .
C41 C42 H42 119.9 . .
C42 C43 C44 120.2(6) . .
C42 C43 H43 119.9 . .
C44 C43 H43 119.9 . .
C45 C44 C43 121.1(6) . .
C45 C44 H44 119.5 . .
C43 C44 H44 119.5 . .
C44 C45 C46 119.6(6) . .
C44 C45 H45 120.2 . .
C46 C45 H45 120.2 . .
C45 C46 C41 120.2(5) . .
C45 C46 H46 119.9 . .
C41 C46 H46 119.9 . .
C52 C47 C48 117.8(6) . .
C52 C47 P2 121.9(5) . .
C48 C47 P2 120.2(5) . .
C47 C48 C49 118.8(7) . .
C47 C48 H48 120.6 . .
C49 C48 H48 120.6 . .
C50 C49 C48 119.7(8) . .
C50 C49 H49 120.1 . .
C48 C49 H49 120.1 . .
C51 C50 C49 121.3(9) . .
C51 C50 H50 119.4 . .
C49 C50 H50 119.4 . .
C50 C51 C52 120.7(9) . .
C50 C51 H51 119.7 . .
C52 C51 H51 119.7 . .
C47 C52 C51 121.6(7) . .
C47 C52 H52 119.2 . .
C51 C52 H52 119.2 . .
C54 C53 P2 115.6(4) . .
C54 C53 H53A 108.4 . .
P2 C53 H53A 108.4 . .
C54 C53 H53B 108.4 . .
P2 C53 H53B 108.4 . .
H53A C53 H53B 107.4 . .
C53 C54 C55 112.7(5) . .
C53 C54 H54A 109.1 . .
C55 C54 H54A 109.1 . .
C53 C54 H54B 109.1 . .
C55 C54 H54B 109.1 . .
H54A C54 H54B 107.8 . .
C54 C55 P1 113.2(4) . .
C54 C55 H55A 108.9 . .
P1 C55 H55A 108.9 . .
C54 C55 H55B 108.9 . .
P1 C55 H55B 108.9 . .
H55A C55 H55B 107.8 . .
C61 C56 C57 120.2(6) . .
C61 C56 P1 121.0(5) . .
C57 C56 P1 118.8(6) . .
C56 C57 C58 119.8(9) . .
C56 C57 H57 120.1 . .
C58 C57 H57 120.1 . .
C59 C58 C57 119.7(9) . .
C59 C58 H58 120.1 . .
C57 C58 H58 120.1 . .
C58 C59 C60 122.3(9) . .
C58 C59 H59 118.9 . .
C60 C59 H59 118.9 . .
C59 C60 C61 117.7(9) . .
C59 C60 H60 121.1 . .
C61 C60 H60 121.1 . .
C56 C61 C60 120.2(7) . .
C56 C61 H61 119.9 . .
C60 C61 H61 119.9 . .
C63 C62 C67 120.7(7) . .
C63 C62 P1 120.3(6) . .
C67 C62 P1 118.9(6) . .
C62 C63 C64 119.2(10) . .
C62 C63 H63 120.4 . .
C64 C63 H63 120.4 . .
C65 C64 C63 120.5(12) . .
C65 C64 H64 119.8 . .
C63 C64 H64 119.8 . .
C64 C65 C66 121.4(11) . .
C64 C65 H65 119.3 . .
C66 C65 H65 119.3 . .
C67 C66 C65 116.6(10) . .
C67 C66 H66 121.7 . .
C65 C66 H66 121.7 . .
C62 C67 C66 121.2(9) . .
C62 C67 H67 119.4 . .
C66 C67 H67 119.4 . .
C2 N1 C8 109.3(6) . .
C2 N1 B 125.8(6) . .
C8 N1 B 124.4(6) . .
C17 N2 C11 108.5(6) . .
C17 N2 B 126.5(6) . .
C11 N2 B 124.7(6) . .
C25 N3 C23 118.0(5) . .
C25 N3 Pt1 122.9(4) . .
C23 N3 Pt1 119.1(4) . .
C30 N4 C31 118.6(5) . .
C30 N4 Pt1 120.6(4) . 5_666
C31 N4 Pt1 120.6(4) . 5_666
O1 S1 O3 123.8(5) . .
O1 S1 O2 96.4(7) . .
O3 S1 O2 111.7(5) . .
O1 S1 C81 112.0(7) . .
O3 S1 C81 112.4(7) . .
O2 S1 C81 95.5(8) . .
F1 C81 F2 115.4(17) . .
F1 C81 F3 113.9(16) . .
F2 C81 F3 111.0(17) . .
F1 C81 S1 111.4(14) . .
F2 C81 S1 109.5(14) . .
F3 C81 S1 93.5(14) . .
O5 S2 O4 130.5(9) . .
O5 S2 O6 97.3(11) . .
O4 S2 O6 107.7(8) . .
O5 S2 C82 102.1(12) . .
O4 S2 C82 115.9(9) . .
O6 S2 C82 97.0(11) . .
F5 C82 F4 108.1(13) . .
F5 C82 F6 102(2) . .
F4 C82 F6 105(2) . .
F5 C82 S2 116(2) . .
F4 C82 S2 108.7(19) . .
F6 C82 S2 115.8(12) . .
O1E C2E C1E 156(2) . .
C2E O1E C3E 131.1(16) . .
O1E C3E C4E 150.5(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N3 2.105(4) .
Pt1 N4 2.109(4) 5_666
Pt1 P1 2.2634(14) .
Pt1 P2 2.2653(12) .
P1 C56 1.811(6) .
P1 C55 1.812(6) .
P1 C62 1.818(7) .
P2 C41 1.801(5) .
P2 C53 1.801(6) .
P2 C47 1.815(6) .
B N2 1.552(8) .
B N1 1.564(9) .
B C26 1.567(9) .
B C19 1.601(8) .
C1 C2 1.485(10) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 N1 1.325(8) .
C2 C3 1.439(10) .
C3 C7 1.392(11) .
C3 C4 1.491(11) .
C4 C5 1.524(15) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C7 1.550(12) .
C6 H6A 0.9285 .
C6 H6B 1.0066 .
C6 H6C 0.9602 .
C7 C8 1.410(9) .
C8 N1 1.391(8) .
C8 C9 1.396(8) .
C9 C11 1.346(9) .
C9 C10 1.549(10) .
C10 H10A 0.9712 .
C10 H10B 0.9504 .
C10 H10C 0.9347 .
C11 N2 1.427(8) .
C11 C12 1.460(10) .
C12 C14 1.364(11) .
C12 C13 1.564(11) .
C13 H13A 0.9531 .
C13 H13B 0.9541 .
C13 H13C 0.9519 .
C14 C17 1.401(11) .
C14 C15 1.68(2) .
C15 C16 1.360(19) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 N2 1.381(9) .
C17 C18 1.466(10) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.184(7) .
C20 C21 1.445(7) .
C21 C24 1.355(8) .
C21 C22 1.370(8) .
C22 C23 1.339(8) .
C22 H22 0.9300 .
C23 N3 1.346(7) .
C23 H23 0.9300 .
C24 C25 1.372(8) .
C24 H24 0.9300 .
C25 N3 1.327(6) .
C25 H25 0.9300 .
C26 C27 1.208(7) .
C27 C28 1.457(8) .
C28 C29 1.356(8) .
C28 C32 1.384(8) .
C29 C30 1.358(7) .
C29 H29 0.9300 .
C30 N4 1.334(6) .
C30 H30 0.9300 .
C31 N4 1.339(7) .
C31 C32 1.370(8) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C41 C42 1.389(7) .
C41 C46 1.402(7) .
C42 C43 1.373(8) .
C42 H42 0.9300 .
C43 C44 1.373(10) .
C43 H43 0.9300 .
C44 C45 1.355(9) .
C44 H44 0.9300 .
C45 C46 1.388(8) .
C45 H45 0.9300 .
C46 H46 0.9300 .
C47 C52 1.350(9) .
C47 C48 1.394(8) .
C48 C49 1.401(10) .
C48 H48 0.9300 .
C49 C50 1.354(12) .
C49 H49 0.9300 .
C50 C51 1.293(12) .
C50 H50 0.9300 .
C51 C52 1.376(11) .
C51 H51 0.9300 .
C52 H52 0.9300 .
C53 C54 1.539(8) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 C55 1.541(8) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 C61 1.374(9) .
C56 C57 1.385(9) .
C57 C58 1.389(11) .
C57 H57 0.9300 .
C58 C59 1.342(13) .
C58 H58 0.9300 .
C59 C60 1.394(12) .
C59 H59 0.9300 .
C60 C61 1.402(9) .
C60 H60 0.9300 .
C61 H61 0.9300 .
C62 C63 1.362(10) .
C62 C67 1.368(10) .
C63 C64 1.389(13) .
C63 H63 0.9300 .
C64 C65 1.346(16) .
C64 H64 0.9300 .
C65 C66 1.410(17) .
C65 H65 0.9300 .
C66 C67 1.400(12) .
C66 H66 0.9300 .
C67 H67 0.9300 .
N4 Pt1 2.109(4) 5_666
S1 O1 1.299(8) .
S1 O3 1.386(6) .
S1 O2 1.478(10) .
S1 C81 1.77(2) .
C81 F1 1.272(15) .
C81 F2 1.296(15) .
C81 F3 1.308(15) .
S2 O5 1.261(11) .
S2 O4 1.328(7) .
S2 O6 1.593(15) .
S2 C82 1.655(18) .
C82 F5 1.275(18) .
C82 F4 1.284(16) .
C82 F6 1.30(2) .
C1E C2E 1.45(3) .
C2E O1E 1.32(2) .
O1E C3E 1.40(2) .
C3E C4E 1.46(2) .
O1W O3W 1.57(4) .
