#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:41:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180232 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/18/7111817.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_7111817
loop_
_publ_author_name
'Nikolaos Karakostas'
'Irene M. Mavridis'
'Kostas Seintis'
'Mihalis Fakis'
'Eftychia N. Koini'
'Ioannis D. Petsalakis'
'George Pistolis'
_publ_section_title
;
 Highly efficient and unidirectional energy transfer within a tightly
 self-assembled host-guest multichromophoric array
;
_journal_name_full               Chem.Commun.
_journal_page_first              1362
_journal_paper_doi               10.1039/c3cc48076c
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety
'C134 H118 B2 N6 P4 Pt2 S2, C8 H3 S2 O6, 2.5(C3 H6 N O)'
_chemical_formula_sum            'C299 H277 B4 N17 O17 P8 Pt4 S4'
_chemical_formula_weight         2789.99
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.739(3)
_cell_length_b                   47.581(3)
_cell_length_c                   26.660(3)
_cell_measurement_temperature    100(2)
_cell_volume                     33919(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.838
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_device_type  'CCD camera'
_diffrn_measurement_method       rotation
_diffrn_radiation_source         'Swiss Light Source'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00000
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            146734
_diffrn_reflns_theta_full        28.85
_diffrn_reflns_theta_max         28.85
_diffrn_reflns_theta_min         1.20
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    4.008
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11368
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.036
_refine_diff_density_min         -2.283
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1564
_refine_ls_number_reflns         13392
_refine_ls_number_restraints     221
_refine_ls_restrained_S_all      1.949
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.1285
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2150P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4147
_refine_ls_wR_factor_ref         0.4193
_reflns_number_gt                11750
_reflns_number_total             13392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48076c.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'orthorombic' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        33919(58)
_cod_database_code               7111817
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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 0.57297(4) 0.150835(14) 0.26471(3) 0.1291(6) Uani 1 1 d .
Pt2 Pt 0.50274(3) 0.173003(15) -0.15654(3) 0.1212(6) Uani 1 1 d .
C1 C 0.5702(7) 0.1904(4) 0.2370(5) 0.150(8) Uani 1 1 d D
C2 C 0.5724(7) 0.1939(4) 0.1844(6) 0.190(11) Uani 1 1 d D
H2 H 0.5755 0.1775 0.1642 0.227 Uiso 1 1 calc R
C3 C 0.5702(8) 0.2200(3) 0.1604(6) 0.156(8) Uani 1 1 d D
H3 H 0.5729 0.2214 0.1249 0.187 Uiso 1 1 calc R
C4 C 0.5637(7) 0.2441(4) 0.1902(5) 0.140(7) Uani 1 1 d D
C5 C 0.5639(8) 0.2422(3) 0.2421(6) 0.145(7) Uani 1 1 d D
H5 H 0.5628 0.2587 0.2620 0.174 Uiso 1 1 calc R
C6 C 0.5656(7) 0.2158(3) 0.2650(8) 0.161(8) Uani 1 1 d D
H6 H 0.5636 0.2147 0.3005 0.194 Uiso 1 1 calc R
C7 C 0.5562(8) 0.2688(4) 0.1646(6) 0.140(7) Uani 1 1 d .
C8 C 0.5492(8) 0.2885(5) 0.1333(7) 0.152(7) Uani 1 1 d .
B1 B 0.5318(10) 0.3083(5) 0.0830(8) 0.146(8) Uani 1 1 d D
C9 C 0.5304(8) 0.2861(3) 0.0416(6) 0.122(6) Uani 1 1 d .
C10 C 0.5311(7) 0.2698(4) 0.0064(9) 0.144(8) Uani 1 1 d .
C11 C 0.5267(6) 0.2464(3) -0.0328(5) 0.114(4) Uani 1 1 d D
C12 C 0.5290(5) 0.2521(3) -0.0838(5) 0.123(5) Uani 1 1 d D
H12 H 0.5346 0.2708 -0.0951 0.148 Uiso 1 1 calc R
C13 C 0.5233(6) 0.2308(3) -0.1178(5) 0.111(4) Uani 1 1 d D
H13 H 0.5250 0.2355 -0.1523 0.133 Uiso 1 1 calc R
C14 C 0.5153(6) 0.2028(3) -0.1060(5) 0.103(4) Uani 1 1 d D
C15 C 0.5146(7) 0.1986(3) -0.0539(5) 0.126(5) Uani 1 1 d D
H15 H 0.5101 0.1798 -0.0427 0.151 Uiso 1 1 calc R
C16 C 0.5197(7) 0.2189(3) -0.0174(5) 0.129(5) Uani 1 1 d D
H16 H 0.5186 0.2142 0.0172 0.154 Uiso 1 1 calc R
N1 N 0.4849(6) 0.1387(3) -0.2083(5) 0.133(4) Uani 1 1 d D
C17 C 0.4948(6) 0.1131(3) -0.1927(7) 0.140(7) Uani 1 1 d D
H17 H 0.5067 0.1100 -0.1595 0.168 Uiso 1 1 calc R
C18 C 0.4877(7) 0.0906(4) -0.2251(6) 0.155(8) Uani 1 1 d D
H18 H 0.4949 0.0721 -0.2143 0.186 Uiso 1 1 calc R
C19 C 0.4697(7) 0.0953(3) -0.2740(6) 0.132(6) Uani 1 1 d D
C20 C 0.4620(8) 0.1230(4) -0.2873(6) 0.155(7) Uani 1 1 d D
H20 H 0.4524 0.1274 -0.3208 0.186 Uiso 1 1 calc R
C21 C 0.4681(8) 0.1448(4) -0.2527(7) 0.143(7) Uani 1 1 d D
H21 H 0.4600 0.1636 -0.2614 0.171 Uiso 1 1 calc R
C22 C 0.4640(9) 0.0703(4) -0.3078(8) 0.159(8) Uani 1 1 d .
C23 C 0.4622(9) 0.0525(4) -0.3344(8) 0.154(7) Uani 1 1 d .
B2 B 0.4620(13) 0.0274(7) -0.3781(14) 0.200(14) Uani 1 1 d D
N2 N 0.5762(5) 0.1083(3) 0.2919(7) 0.138(5) Uani 1 1 d D
C24 C 0.5797(6) 0.1015(3) 0.3410(6) 0.139(7) Uani 1 1 d D
H24 H 0.5829 0.1158 0.3656 0.167 Uiso 1 1 calc R
C25 C 0.5786(7) 0.0730(3) 0.3552(6) 0.146(7) Uani 1 1 d D
H25 H 0.5834 0.0682 0.3894 0.175 Uiso 1 1 calc R
C26 C 0.5709(7) 0.0525(4) 0.3214(7) 0.142(6) Uani 1 1 d D
C27 C 0.5693(7) 0.0609(4) 0.2715(8) 0.147(7) Uani 1 1 d D
H27 H 0.5652 0.0468 0.2464 0.176 Uiso 1 1 calc R
C28 C 0.5733(7) 0.0886(3) 0.2563(7) 0.135(7) Uani 1 1 d D
H28 H 0.5739 0.0935 0.2218 0.163 Uiso 1 1 calc R
C29 C 0.5618(10) 0.0233(5) 0.3386(6) 0.172(9) Uani 1 1 d .
C30 C 0.5517(11) -0.0004(4) 0.3541(6) 0.181(11) Uani 1 1 d .
N3 N 0.4811(10) 0.3198(4) 0.0891(5) 0.137(5) Uani 1 1 d D
N4 N 0.5694(10) 0.3306(3) 0.0759(6) 0.140(6) Uani 1 1 d D
C31 C 0.4384(15) 0.3058(6) 0.1002(8) 0.161(8) Uani 1 1 d D
C32 C 0.3988(14) 0.3258(8) 0.1063(10) 0.203(12) Uani 1 1 d D
C33 C 0.4162(16) 0.3518(6) 0.0906(8) 0.177(11) Uani 1 1 d D
C34 C 0.4668(15) 0.3481(5) 0.0827(6) 0.157(9) Uani 1 1 d D
C35 C 0.5027(15) 0.3709(8) 0.0695(10) 0.25(2) Uani 1 1 d D
C36 C 0.5533(15) 0.3579(6) 0.0663(10) 0.187(11) Uani 1 1 d D
C37 C 0.5968(14) 0.3728(8) 0.057(2) 0.31(2) Uiso 1 1 d D
C38 C 0.6365(13) 0.3535(7) 0.0544(11) 0.226(18) Uani 1 1 d D
C39 C 0.6167(15) 0.3273(6) 0.0675(8) 0.167(9) Uani 1 1 d D
C40 C 0.4340(10) 0.2751(6) 0.1053(8) 0.189(9) Uani 1 1 d .
H40A H 0.4643 0.2676 0.1211 0.227 Uiso 1 1 calc R
H40B H 0.4298 0.2666 0.0721 0.227 Uiso 1 1 calc R
H40C H 0.4049 0.2706 0.1262 0.227 Uiso 1 1 calc R
C41 C 0.3474(19) 0.3243(6) 0.1242(16) 0.249(18) Uani 1 1 d .
H41A H 0.3307 0.3421 0.1149 0.299 Uiso 1 1 calc R
H41B H 0.3303 0.3091 0.1055 0.299 Uiso 1 1 calc R
C42 C 0.3392(15) 0.3199(11) 0.1738(10) 0.35(3) Uani 1 1 d .
H42A H 0.3389 0.2997 0.1807 0.417 Uiso 1 1 calc R
H42B H 0.3069 0.3281 0.1834 0.417 Uiso 1 1 calc R
H42C H 0.3659 0.3288 0.1933 0.417 Uiso 1 1 calc R
C43 C 0.3917(12) 0.3817(5) 0.0908(11) 0.220(12) Uani 1 1 d .
H43A H 0.4140 0.3951 0.0741 0.264 Uiso 1 1 calc R
H43B H 0.3861 0.3877 0.1255 0.264 Uiso 1 1 calc R
H43C H 0.3596 0.3810 0.0731 0.264 Uiso 1 1 calc R
C44 C 0.505(3) 0.4012(6) 0.0636(19) 0.46(5) Uani 1 1 d .
H44A H 0.5371 0.4081 0.0750 0.556 Uiso 1 1 calc R
H44B H 0.4780 0.4098 0.0836 0.556 Uiso 1 1 calc R
H44C H 0.4999 0.4060 0.0282 0.556 Uiso 1 1 calc R
C45 C 0.6155(19) 0.4033(9) 0.049(2) 0.39(3) Uiso 1 1 d D
H45A H 0.6024 0.4107 0.0178 0.464 Uiso 1 1 calc R
H45B H 0.6522 0.4034 0.0484 0.464 Uiso 1 1 calc R
H45C H 0.6039 0.4150 0.0774 0.464 Uiso 1 1 calc R
C46 C 0.670(3) 0.3624(7) 0.045(3) 0.59(9) Uani 1 1 d .
H46A H 0.6590 0.3801 0.0287 0.703 Uiso 1 1 calc R
H46B H 0.6804 0.3502 0.0165 0.703 Uiso 1 1 calc R
C47 C 0.709(3) 0.3692(18) 0.060(3) 0.47(4) Uiso 1 1 d .
H47A H 0.7103 0.3897 0.0614 0.561 Uiso 1 1 calc R
H47B H 0.7350 0.3620 0.0381 0.561 Uiso 1 1 calc R
H47C H 0.7130 0.3615 0.0940 0.561 Uiso 1 1 calc R
C48 C 0.6472(9) 0.3018(5) 0.0744(6) 0.158(7) Uani 1 1 d .
H48A H 0.6350 0.2914 0.1036 0.190 Uiso 1 1 calc R
H48B H 0.6822 0.3071 0.0797 0.190 Uiso 1 1 calc R
H48C H 0.6446 0.2900 0.0444 0.190 Uiso 1 1 calc R
N5 N 0.5106(16) 0.0272(4) -0.4039(7) 0.202(13) Uani 1 1 d D
N6 N 0.4259(15) 0.0367(4) -0.4238(12) 0.211(12) Uani 1 1 d .
C49 C 0.5563(15) 0.0218(7) -0.3847(13) 0.26(3) Uani 1 1 d D
C50 C 0.593(2) 0.0204(5) -0.421(2) 0.40(5) Uani 1 1 d D
H50 H 0.6281 0.0217 -0.4148 0.484 Uiso 1 1 calc R
C51 C 0.573(2) 0.017(2) -0.4695(17) 0.71(12) Uiso 1 1 d D
C52 C 0.528(2) 0.0299(6) -0.4580(11) 0.35(5) Uani 1 1 d D
C53 C 0.4864(14) 0.0375(5) -0.4876(14) 0.24(2) Uani 1 1 d D
C54 C 0.4368(14) 0.0400(4) -0.4716(10) 0.198(16) Uani 1 1 d D
C55 C 0.3925(15) 0.0500(9) -0.4925(10) 0.34(3) Uani 1 1 d D
C56 C 0.3542(13) 0.0477(6) -0.4574(13) 0.232(15) Uani 1 1 d D
H56 H 0.3198 0.0510 -0.4642 0.278 Uiso 1 1 calc R
C57 C 0.374(2) 0.0397(6) -0.4101(12) 0.216(16) Uani 1 1 d D
C58 C 0.5623(15) 0.0198(6) -0.3287(15) 0.252(16) Uani 1 1 d .
H58A H 0.5417 0.0342 -0.3125 0.302 Uiso 1 1 calc R
H58B H 0.5975 0.0227 -0.3198 0.302 Uiso 1 1 calc R
H58C H 0.5516 0.0011 -0.3174 0.302 Uiso 1 1 calc R
C59 C 0.5859(17) 0.0271(4) -0.5222(10) 0.30(2) Uani 1 1 d D
H59A H 0.5614 0.0198 -0.5462 0.363 Uiso 1 1 calc R
H59B H 0.6194 0.0205 -0.5314 0.363 Uiso 1 1 calc R
H59C H 0.5853 0.0477 -0.5230 0.363 Uiso 1 1 calc R
C60 C 0.4862(15) 0.0431(6) -0.5442(13) 0.258(17) Uani 1 1 d D
H60A H 0.4600 0.0568 -0.5522 0.310 Uiso 1 1 calc R
H60B H 0.4796 0.0256 -0.5622 0.310 Uiso 1 1 calc R
H60C H 0.5187 0.0506 -0.5544 0.310 Uiso 1 1 calc R
C61 C 0.365(3) 0.0572(8) -0.5426(18) 0.54(7) Uani 1 1 d D
H61A H 0.3901 0.0586 -0.5697 0.654 Uiso 1 1 calc R
H61B H 0.3478 0.0751 -0.5392 0.654 Uiso 1 1 calc R
H61C H 0.3414 0.0423 -0.5506 0.654 Uiso 1 1 calc R
C62 C 0.3468(16) 0.0413(6) -0.3622(16) 0.253(15) Uani 1 1 d .
H62A H 0.3377 0.0223 -0.3514 0.304 Uiso 1 1 calc R
H62B H 0.3165 0.0526 -0.3664 0.304 Uiso 1 1 calc R
H62C H 0.3684 0.0500 -0.3369 0.304 Uiso 1 1 calc R
P1 P 0.4883(3) 0.14706(10) 0.2476(2) 0.1406(19) Uani 1 1 d .
P2 P 0.6578(2) 0.15643(9) 0.2815(2) 0.1391(17) Uani 1 1 d .
C63 C 0.4461(10) 0.1660(3) 0.2844(6) 0.159(8) Uani 1 1 d D
C64 C 0.4638(8) 0.1849(4) 0.3219(5) 0.149(7) Uani 1 1 d D
H64 H 0.5028 0.1858 0.3258 0.179 Uiso 1 1 calc R
C65 C 0.4371(10) 0.2023(5) 0.3540(8) 0.181(11) Uani 1 1 d D
H65 H 0.4536 0.2160 0.3801 0.218 Uiso 1 1 calc R
C66 C 0.3862(11) 0.1993(4) 0.3474(9) 0.187(11) Uani 1 1 d D
H66 H 0.3620 0.2106 0.3710 0.225 Uiso 1 1 calc R
C67 C 0.3657(9) 0.1819(6) 0.3103(10) 0.184(9) Uani 1 1 d D
H67 H 0.3266 0.1810 0.3071 0.221 Uiso 1 1 calc R
C68 C 0.3945(10) 0.1653(5) 0.2770(8) 0.163(8) Uani 1 1 d D
H68 H 0.3780 0.1532 0.2485 0.195 Uiso 1 1 calc R
C69 C 0.4744(9) 0.1566(5) 0.1836(9) 0.185(10) Uani 1 1 d D
C70 C 0.4466(8) 0.1810(5) 0.1732(7) 0.173(9) Uani 1 1 d D
H70 H 0.4317 0.1920 0.2038 0.208 Uiso 1 1 calc R
C71 C 0.4371(11) 0.1918(7) 0.1244(10) 0.235(16) Uani 1 1 d D
H71 H 0.4165 0.2103 0.1183 0.282 Uiso 1 1 calc R
C72 C 0.4573(12) 0.1759(5) 0.0855(15) 0.27(2) Uani 1 1 d D
H72 H 0.4512 0.1820 0.0481 0.329 Uiso 1 1 calc R
C73 C 0.4857(11) 0.1519(6) 0.0963(7) 0.43(5) Uani 1 1 d D
H73 H 0.5022 0.1416 0.0656 0.518 Uiso 1 1 calc R
C74 C 0.4944(11) 0.1400(5) 0.1444(8) 0.219(15) Uani 1 1 d D
H74 H 0.5135 0.1210 0.1502 0.263 Uiso 1 1 calc R
C75 C 0.4613(8) 0.1103(3) 0.2588(9) 0.154(7) Uani 1 1 d D
C76 C 0.4476(9) 0.0936(4) 0.2179(9) 0.208(12) Uani 1 1 d D
H76 H 0.4522 0.1038 0.1832 0.250 Uiso 1 1 calc R
C77 C 0.4289(13) 0.0661(5) 0.2132(14) 0.30(3) Uani 1 1 d D
H77 H 0.4182 0.0547 0.1812 0.364 Uiso 1 1 calc R
C78 C 0.4290(11) 0.0584(6) 0.2641(13) 0.31(3) Uani 1 1 d D
H78 H 0.4197 0.0372 0.2701 0.377 Uiso 1 1 calc R
C79 C 0.4391(10) 0.0733(5) 0.3092(11) 0.27(2) Uani 1 1 d D
H79 H 0.4322 0.0640 0.3443 0.326 Uiso 1 1 calc R
C80 C 0.4587(8) 0.1010(4) 0.3056(9) 0.151(7) Uani 1 1 d D
H80 H 0.4700 0.1129 0.3368 0.181 Uiso 1 1 calc R
C81 C 0.6957(7) 0.1741(5) 0.2391(7) 0.172(9) Uani 1 1 d D
C82 C 0.7407(8) 0.1643(4) 0.2167(8) 0.231(14) Uani 1 1 d D
H82 H 0.7524 0.1437 0.2251 0.277 Uiso 1 1 calc R
C83 C 0.7707(9) 0.1804(4) 0.1837(8) 0.192(11) Uani 1 1 d D
H83 H 0.8039 0.1717 0.1693 0.230 Uiso 1 1 calc R
C84 C 0.7571(11) 0.2072(5) 0.1702(11) 0.214(12) Uani 1 1 d D
H84 H 0.7791 0.2189 0.1451 0.257 Uiso 1 1 calc R
C85 C 0.7136(12) 0.2184(5) 0.1906(9) 0.27(2) Uani 1 1 d D
H85 H 0.7018 0.2388 0.1812 0.318 Uiso 1 1 calc R
C86 C 0.6860(10) 0.2019(4) 0.2241(9) 0.184(9) Uani 1 1 d D
H86 H 0.6543 0.2114 0.2399 0.221 Uiso 1 1 calc R
C87 C 0.6671(9) 0.1731(3) 0.3412(8) 0.145(7) Uani 1 1 d D
C88 C 0.6265(7) 0.1755(3) 0.3745(6) 0.118(5) Uani 1 1 d D
H88 H 0.5909 0.1683 0.3638 0.142 Uiso 1 1 calc R
C89 C 0.6339(10) 0.1875(4) 0.4225(8) 0.183(9) Uani 1 1 d D
H89 H 0.6033 0.1896 0.4469 0.220 Uiso 1 1 calc R
C90 C 0.6812(10) 0.1967(4) 0.4381(7) 0.153(7) Uani 1 1 d D
H90 H 0.6881 0.2042 0.4745 0.183 Uiso 1 1 calc R
C91 C 0.7180(10) 0.1951(5) 0.4017(11) 0.206(11) Uani 1 1 d D
H91 H 0.7523 0.2048 0.4102 0.247 Uiso 1 1 calc R
C92 C 0.7148(9) 0.1820(5) 0.3549(10) 0.150(6) Uani 1 1 d D
H92 H 0.7461 0.1790 0.3317 0.180 Uiso 1 1 calc R
C93 C 0.6847(11) 0.1236(4) 0.2874(10) 0.169(8) Uani 1 1 d D
C94 C 0.7138(10) 0.1157(4) 0.3290(13) 0.28(2) Uani 1 1 d D
H94 H 0.7165 0.1290 0.3603 0.332 Uiso 1 1 calc R
C95 C 0.7394(15) 0.0897(7) 0.328(3) 0.82(15) Uani 1 1 d D
H95 H 0.7616 0.0840 0.3593 0.985 Uiso 1 1 calc R
C96 C 0.736(2) 0.0714(17) 0.2874(19) 0.35(3) Uiso 1 1 d D
H96 H 0.7545 0.0522 0.2903 0.422 Uiso 1 1 calc R
C97 C 0.7089(14) 0.0763(5) 0.2426(18) 0.30(3) Uani 1 1 d D
H97 H 0.7063 0.0632 0.2110 0.363 Uiso 1 1 calc R
C98 C 0.6865(11) 0.1028(4) 0.2499(11) 0.227(14) Uani 1 1 d D
H98 H 0.6651 0.1086 0.2186 0.273 Uiso 1 1 calc R
P3 P 0.5880(2) 0.16398(10) -0.16076(17) 0.1339(17) Uani 1 1 d .
P4 P 0.4191(2) 0.18562(12) -0.15260(19) 0.1381(17) Uani 1 1 d .
C99 C 0.6110(8) 0.1450(3) -0.1097(7) 0.132(6) Uani 1 1 d D
C100 C 0.5775(9) 0.1320(4) -0.0758(7) 0.167(9) Uani 1 1 d D
H100 H 0.5392 0.1343 -0.0830 0.200 Uiso 1 1 calc R
C101 C 0.5909(12) 0.1164(5) -0.0337(10) 0.220(17) Uani 1 1 d D
H101 H 0.5652 0.1070 -0.0092 0.264 Uiso 1 1 calc R
C102 C 0.6431(13) 0.1147(6) -0.0280(11) 0.29(3) Uani 1 1 d D
H102 H 0.6549 0.1038 0.0041 0.352 Uiso 1 1 calc R
C103 C 0.6818(10) 0.1251(6) -0.0579(10) 0.241(19) Uani 1 1 d D
H103 H 0.7200 0.1208 -0.0523 0.289 Uiso 1 1 calc R
C104 C 0.6623(10) 0.1421(4) -0.0968(10) 0.207(13) Uani 1 1 d D
H104 H 0.6882 0.1536 -0.1181 0.248 Uiso 1 1 calc R
C105 C 0.6292(8) 0.1950(5) -0.1617(9) 0.159(8) Uani 1 1 d D
C106 C 0.6520(8) 0.2045(5) -0.2063(11) 0.195(10) Uani 1 1 d D
H106 H 0.6461 0.1918 -0.2380 0.234 Uiso 1 1 calc R
C107 C 0.6810(11) 0.2281(6) -0.2140(16) 0.257(19) Uani 1 1 d D
H107 H 0.6974 0.2348 -0.2477 0.309 Uiso 1 1 calc R
C108 C 0.6835(11) 0.2412(8) -0.1671(14) 0.29(3) Uani 1 1 d D
H108 H 0.7055 0.2595 -0.1682 0.344 Uiso 1 1 calc R
C109 C 0.6643(7) 0.2361(3) -0.1191(12) 0.208(14) Uani 1 1 d D
H109 H 0.6713 0.2490 -0.0879 0.250 Uiso 1 1 calc R
C110 C 0.6338(8) 0.2110(4) -0.1177(12) 0.230(15) Uani 1 1 d D
H110 H 0.6156 0.2049 -0.0846 0.276 Uiso 1 1 calc R
C111 C 0.6054(7) 0.1444(3) -0.2161(7) 0.131(6) Uani 1 1 d D
C112 C 0.5898(9) 0.1513(5) -0.2633(9) 0.217(14) Uani 1 1 d D
H112 H 0.5695 0.1700 -0.2676 0.261 Uiso 1 1 calc R
C113 C 0.5986(10) 0.1352(6) -0.3064(9) 0.205(12) Uani 1 1 d D
H113 H 0.5834 0.1406 -0.3414 0.246 Uiso 1 1 calc R
C114 C 0.6284(16) 0.1116(7) -0.3002(11) 0.29(2) Uani 1 1 d D
H114 H 0.6413 0.1002 -0.3313 0.347 Uiso 1 1 calc R
C115 C 0.6407(14) 0.1036(7) -0.2518(10) 0.257(18) Uani 1 1 d D
H115 H 0.6604 0.0847 -0.2473 0.308 Uiso 1 1 calc R
C116 C 0.6292(10) 0.1186(4) -0.2089(11) 0.196(10) Uani 1 1 d D
H116 H 0.6379 0.1111 -0.1730 0.235 Uiso 1 1 calc R
C117 C 0.3781(8) 0.1546(5) -0.1665(9) 0.171(9) Uani 1 1 d D
C118 C 0.3395(10) 0.1584(5) -0.1998(9) 0.215(12) Uani 1 1 d D
H118 H 0.3362 0.1785 -0.2156 0.258 Uiso 1 1 calc R
C119 C 0.3045(15) 0.1389(6) -0.2148(10) 0.34(3) Uani 1 1 d D
H119 H 0.2749 0.1423 -0.2399 0.402 Uiso 1 1 calc R
C120 C 0.3159(13) 0.1137(7) -0.1902(16) 0.45(4) Uani 1 1 d D
H120 H 0.2927 0.0967 -0.1997 0.541 Uiso 1 1 calc R
C121 C 0.3535(11) 0.1074(4) -0.1549(9) 0.233(15) Uani 1 1 d D
H121 H 0.3570 0.0873 -0.1390 0.280 Uiso 1 1 calc R
C122 C 0.3856(10) 0.1293(4) -0.1421(8) 0.183(10) Uani 1 1 d D
H122 H 0.4141 0.1268 -0.1154 0.220 Uiso 1 1 calc R
C123 C 0.3979(7) 0.1978(5) -0.0912(6) 0.159(8) Uani 1 1 d D
C124 C 0.3958(7) 0.2266(5) -0.0799(8) 0.152(7) Uani 1 1 d D
H124 H 0.4068 0.2411 -0.1075 0.182 Uiso 1 1 calc R
C125 C 0.3799(9) 0.2367(7) -0.0340(8) 0.31(3) Uani 1 1 d D
H125 H 0.3777 0.2583 -0.0263 0.375 Uiso 1 1 calc R
C126 C 0.3669(9) 0.2163(7) 0.0014(8) 0.187(11) Uani 1 1 d D
H126 H 0.3566 0.2222 0.0379 0.224 Uiso 1 1 calc R
C127 C 0.3679(12) 0.1882(7) -0.0123(11) 0.33(4) Uani 1 1 d D
H127 H 0.3539 0.1739 0.0143 0.401 Uiso 1 1 calc R
C128 C 0.3850(11) 0.1767(5) -0.0568(7) 0.203(13) Uani 1 1 d D
H128 H 0.3880 0.1550 -0.0639 0.244 Uiso 1 1 calc R
C129 C 0.4050(8) 0.2129(4) -0.1963(6) 0.132(5) Uani 1 1 d D
C130 C 0.4439(8) 0.2218(4) -0.2279(6) 0.132(6) Uani 1 1 d D
H130 H 0.4800 0.2131 -0.2278 0.158 Uiso 1 1 calc R
C131 C 0.4288(9) 0.2437(4) -0.2597(7) 0.155(8) Uani 1 1 d D
H131 H 0.4560 0.2512 -0.2848 0.186 Uiso 1 1 calc R
C132 C 0.3825(10) 0.2567(5) -0.2622(8) 0.177(9) Uani 1 1 d D
H132 H 0.3766 0.2745 -0.2848 0.213 Uiso 1 1 calc R
C133 C 0.3440(10) 0.2451(4) -0.2331(9) 0.200(11) Uani 1 1 d D
H133 H 0.3063 0.2504 -0.2388 0.240 Uiso 1 1 calc R
C134 C 0.3582(8) 0.2262(4) -0.1966(6) 0.135(6) Uani 1 1 d D
H134 H 0.3328 0.2215 -0.1678 0.162 Uiso 1 1 calc R
S1 S 0.4541(5) 0.09301(15) -0.0340(3) 0.207(3) Uani 1 1 d D
S2 S 0.5760(5) 0.0599(2) 0.1149(4) 0.251(5) Uani 1 1 d D
O1 O 0.3975(9) 0.0879(4) -0.0284(8) 0.228(8) Uani 1 1 d D
O2 O 0.4723(8) 0.0908(3) -0.0865(5) 0.204(7) Uani 1 1 d D
O3 O 0.4686(11) 0.1209(4) -0.0105(6) 0.260(10) Uani 1 1 d D
O4 O 0.5702(8) 0.0906(4) 0.1216(9) 0.245(9) Uani 1 1 d D
O5 O 0.5546(13) 0.0433(4) 0.1577(8) 0.320(19) Uani 1 1 d D
O6 O 0.6267(10) 0.0490(7) 0.1007(16) 0.43(3) Uani 1 1 d D
C201 C 0.4813(8) 0.0632(4) -0.0029(8) 0.164(7) Uani 1 1 d D
C202 C 0.5109(8) 0.0701(5) 0.0384(8) 0.185(9) Uani 1 1 d D
H202 H 0.5128 0.0894 0.0473 0.222 Uiso 1 1 calc R
C203 C 0.5377(9) 0.0515(5) 0.0674(7) 0.202(12) Uani 1 1 d D
C204 C 0.5324(10) 0.0226(6) 0.0536(8) 0.175(8) Uani 1 1 d D
C205 C 0.5045(8) 0.0152(5) 0.0107(9) 0.164(8) Uani 1 1 d D
C206 C 0.4751(11) 0.0341(5) -0.0173(7) 0.207(11) Uani 1 1 d D
C207 C 0.5587(12) -0.0005(9) 0.0720(9) 0.28(2) Uani 1 1 d D
H207 H 0.5830 0.0039 0.0968 0.330 Uiso 1 1 calc R
C208 C 0.4447(11) 0.0302(6) -0.0600(8) 0.208(14) Uani 1 1 d D
H208 H 0.4288 0.0448 -0.0782 0.250 Uiso 1 1 calc R
ND1 N 0.4493(10) 0.1542(4) 0.4504(6) 0.183(8) Uani 1 1 d D
CD11 C 0.4237(9) 0.1779(4) 0.4696(7) 0.182(9) Uani 1 1 d D
H11A H 0.3882 0.1734 0.4737 0.228 Uiso 1 1 calc R
H11B H 0.4272 0.1937 0.4461 0.228 Uiso 1 1 calc R
H11C H 0.4379 0.1832 0.5021 0.228 Uiso 1 1 calc R
CD12 C 0.4258(14) 0.1276(6) 0.4373(14) 0.32(2) Uani 1 1 d D
H12A H 0.3901 0.1285 0.4451 0.397 Uiso 1 1 calc R
H12B H 0.4414 0.1124 0.4565 0.397 Uiso 1 1 calc R
H12C H 0.4302 0.1241 0.4013 0.397 Uiso 1 1 calc R
CD13 C 0.5014(12) 0.1570(7) 0.4417(13) 0.241(15) Uani 1 1 d D
OD1 O 0.5248(11) 0.1377(4) 0.4225(8) 0.312(13) Uani 1 1 d D
ND2 N 0.6653(18) 0.1978(8) 0.040(2) 0.47(5) Uani 1 1 d D
CD21 C 0.6585(19) 0.2273(9) 0.0315(15) 0.58(6) Uani 1 1 d D
H21A H 0.6230 0.2321 0.0347 0.731 Uiso 1 1 calc R
H21B H 0.6701 0.2322 -0.0023 0.731 Uiso 1 1 calc R
H21C H 0.6779 0.2379 0.0563 0.731 Uiso 1 1 calc R
CD22 C 0.7147(18) 0.1854(16) 0.0325(18) 0.92(14) Uani 1 1 d D
H22A H 0.7401 0.2003 0.0327 1.151 Uiso 1 1 calc R
H22B H 0.7156 0.1756 0.0002 1.151 Uiso 1 1 calc R
H22C H 0.7216 0.1720 0.0595 1.151 Uiso 1 1 calc R
CD23 C 0.6233(16) 0.1790(8) 0.0492(12) 0.38(4) Uani 1 1 d D
OD2 O 0.6471(19) 0.1574(10) 0.0754(16) 0.57(5) Uani 1 1 d D
ND3 N 0.3628(13) 0.0166(8) 0.7913(14) 0.196(13) Uiso 0.50 1 d PD
CD31 C 0.328(2) -0.0003(15) 0.758(3) 0.32(4) Uiso 0.50 1 d PD
H31A H 0.2932 0.0047 0.7655 0.403 Uiso 0.50 1 calc PR
H31B H 0.3331 -0.0204 0.7643 0.403 Uiso 0.50 1 calc PR
H31C H 0.3352 0.0038 0.7227 0.403 Uiso 0.50 1 calc PR
CD32 C 0.338(3) 0.0402(18) 0.816(4) 0.47(7) Uiso 0.50 1 d PD
H32A H 0.3032 0.0353 0.8230 0.593 Uiso 0.50 1 calc PR
H32B H 0.3392 0.0567 0.7941 0.593 Uiso 0.50 1 calc PR
H32C H 0.3553 0.0445 0.8476 0.593 Uiso 0.50 1 calc PR
CD33 C 0.4128(13) 0.0175(9) 0.7814(15) 0.169(13) Uiso 0.50 1 d PD
OD3 O 0.4468(18) 0.0142(18) 0.814(3) 0.41(3) Uiso 0.50 1 d PD
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 0.0000 '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'
B B 0.0090 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 0.0000 '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
C1 Pt1 N2 178.3(6) . .
C1 Pt1 P1 88.0(6) . .
N2 Pt1 P1 91.9(4) . .
C1 Pt1 P2 89.9(6) . .
N2 Pt1 P2 90.2(4) . .
P1 Pt1 P2 177.87(17) . .
C14 Pt2 N1 175.7(5) . .
C14 Pt2 P4 87.0(5) . .
N1 Pt2 P4 90.7(4) . .
C14 Pt2 P3 89.9(5) . .
N1 Pt2 P3 92.6(4) . .
P4 Pt2 P3 175.65(16) . .
C2 C1 C6 115.0(16) . .
C2 C1 Pt1 118.0(12) . .
C6 C1 Pt1 126.9(11) . .
C3 C2 C1 123.9(15) . .
C2 C3 C4 117.9(16) . .
C7 C4 C5 123.5(15) . .
C7 C4 C3 115.7(15) . .
C5 C4 C3 120.8(17) . .
C4 C5 C6 119.6(17) . .
C5 C6 C1 122.5(18) . .
C8 C7 C4 168.7(18) . .
C7 C8 B1 165.1(18) . .
N3 B1 N4 112(2) . .
N3 B1 C9 108.3(17) . .
N4 B1 C9 114.9(16) . .
N3 B1 C8 111.7(15) . .
N4 B1 C8 108.2(16) . .
C9 B1 C8 101.0(17) . .
C10 C9 B1 175.1(18) . .
C9 C10 C11 170.9(17) . .
C16 C11 C12 118.9(14) . .
C16 C11 C10 119.7(13) . .
C12 C11 C10 121.4(13) . .
C13 C12 C11 119.7(15) . .
C12 C13 C14 125.5(13) . .
C13 C14 C15 111.4(12) . .
C13 C14 Pt2 124.1(10) . .
C15 C14 Pt2 124.4(10) . .
C16 C15 C14 126.6(14) . .
C15 C16 C11 117.8(13) . .
C21 N1 C17 124.5(14) . .
C21 N1 Pt2 118.8(12) . .
C17 N1 Pt2 116.6(11) . .
N1 C17 C18 119.2(16) . .
C17 C18 C19 120.2(18) . .
C20 C19 C18 116.2(16) . .
C20 C19 C22 125.9(16) . .
C18 C19 C22 117.8(16) . .
C19 C20 C21 121.3(16) . .
N1 C21 C20 118.4(16) . .
C23 C22 C19 176(2) . .
C22 C23 B2 175(2) . .
N5 B2 C30 114(3) . 5_655
N5 B2 N6 100(4) . .
C30 B2 N6 115(2) 5_655 .
N5 B2 C23 109(2) . .
C30 B2 C23 109(2) 5_655 .
N6 B2 C23 109(2) . .
C28 N2 C24 121.9(14) . .
C28 N2 Pt1 114.6(12) . .
C24 N2 Pt1 123.5(11) . .
N2 C24 C25 119.2(14) . .
C26 C25 C24 121.5(16) . .
C25 C26 C27 116.1(17) . .
C25 C26 C29 120.0(17) . .
C27 C26 C29 123.8(15) . .
C28 C27 C26 123.3(18) . .
N2 C28 C27 117.7(16) . .
C30 C29 C26 176(3) . .
C29 C30 B2 174(2) . 5_655
C31 N3 C34 105(2) . .
C31 N3 B1 128(2) . .
C34 N3 B1 126(3) . .
C39 N4 C36 112(2) . .
C39 N4 B1 127(2) . .
C36 N4 B1 119(3) . .
N3 C31 C32 109(3) . .
N3 C31 C40 125(3) . .
C32 C31 C40 126(4) . .
C33 C32 C31 108(3) . .
C33 C32 C41 117(3) . .
C31 C32 C41 135(4) . .
C34 C33 C32 105(2) . .
C34 C33 C43 122(3) . .
C32 C33 C43 132(4) . .
C33 C34 N3 112(2) . .
C33 C34 C35 125(3) . .
N3 C34 C35 123(3) . .
C44 C35 C34 140(4) . .
C44 C35 C36 112(3) . .
C34 C35 C36 107(3) . .
C37 C36 N4 105(3) . .
C37 C36 C35 124(3) . .
N4 C36 C35 131(3) . .
C36 C37 C38 108(3) . .
C36 C37 C45 141(4) . .
C38 C37 C45 111(3) . .
C46 C38 C39 140(5) . .
C46 C38 C37 114(4) . .
C39 C38 C37 107(2) . .
N4 C39 C38 108(2) . .
N4 C39 C48 128(2) . .
C38 C39 C48 124(3) . .
C42 C41 C32 119(3) . .
C38 C46 C47 144(10) . .
C49 N5 B2 129(3) . .
C49 N5 C52 96(3) . .
B2 N5 C52 135(4) . .
C54 N6 C57 116(3) . .
C54 N6 B2 129(4) . .
C57 N6 B2 114(3) . .
N5 C49 C50 113(4) . .
N5 C49 C58 119(3) . .
C50 C49 C58 128(4) . .
C49 C50 C51 112(4) . .
C52 C51 C50 95(5) . .
C52 C51 C59 105(4) . .
C50 C51 C59 136(7) . .
C51 C52 C53 132(4) . .
C51 C52 N5 116(3) . .
C53 C52 N5 109(4) . .
C54 C53 C52 126(3) . .
C54 C53 C60 106(3) . .
C52 C53 C60 127(3) . .
N6 C54 C55 104(3) . .
N6 C54 C53 120(3) . .
C55 C54 C53 136(2) . .
C56 C55 C54 109(2) . .
C56 C55 C61 105(4) . .
C54 C55 C61 144(4) . .
C55 C56 C57 111(3) . .
C56 C57 N6 99(3) . .
C56 C57 C62 126(5) . .
N6 C57 C62 134(4) . .
C63 P1 C69 105.6(11) . .
C63 P1 C75 98.1(10) . .
C69 P1 C75 107.4(10) . .
C63 P1 Pt1 118.8(8) . .
C69 P1 Pt1 111.5(8) . .
C75 P1 Pt1 114.1(7) . .
C93 P2 C81 104.8(11) . .
C93 P2 C87 105.1(11) . .
C81 P2 C87 106.4(9) . .
C93 P2 Pt1 108.7(9) . .
C81 P2 Pt1 120.0(8) . .
C87 P2 Pt1 110.8(8) . .
C68 C63 C64 116.4(16) . .
C68 C63 P1 123.2(14) . .
C64 C63 P1 120.3(19) . .
C65 C64 C63 129.5(19) . .
C66 C65 C64 111.6(19) . .
C65 C66 C67 122(2) . .
C66 C67 C68 124(2) . .
C63 C68 C67 115.8(18) . .
C70 C69 C74 121(2) . .
C70 C69 P1 120.2(17) . .
C74 C69 P1 118.7(16) . .
C69 C70 C71 125(2) . .
C72 C71 C70 115(3) . .
C71 C72 C73 120(3) . .
C72 C73 C74 127(3) . .
C69 C74 C73 113(2) . .
C80 C75 C76 122.0(17) . .
C80 C75 P1 118.1(14) . .
C76 C75 P1 119.8(16) . .
C75 C76 C77 134(2) . .
C76 C77 C78 99(3) . .
C77 C78 C79 133(3) . .
C78 C79 C80 118(2) . .
C75 C80 C79 113(2) . .
C86 C81 C82 110(2) . .
C86 C81 P2 122.3(15) . .
C82 C81 P2 127.4(19) . .
C83 C82 C81 124(2) . .
C84 C83 C82 121(2) . .
C83 C84 C85 118(2) . .
C84 C85 C86 118(3) . .
C85 C86 C81 128(2) . .
C92 C87 C88 121.2(19) . .
C92 C87 P2 119.5(17) . .
C88 C87 P2 119.2(18) . .
C87 C88 C89 119.6(18) . .
C90 C89 C88 121(2) . .
C91 C90 C89 115(2) . .
C90 C91 C92 127(2) . .
C87 C92 C91 115(2) . .
C94 C93 C98 111(3) . .
C94 C93 P2 123.1(17) . .
C98 C93 P2 126(2) . .
C93 C94 C95 120(4) . .
C96 C95 C94 121(7) . .
C95 C96 C97 127(8) . .
C96 C97 C98 104(5) . .
C93 C98 C97 138(3) . .
C99 P3 C111 106.2(8) . .
C99 P3 C105 102.4(9) . .
C111 P3 C105 104.4(10) . .
C99 P3 Pt2 113.8(8) . .
C111 P3 Pt2 112.8(7) . .
C105 P3 Pt2 116.0(6) . .
C129 P4 C123 106.9(9) . .
C129 P4 C117 108.7(9) . .
C123 P4 C117 104.2(10) . .
C129 P4 Pt2 111.3(7) . .
C123 P4 Pt2 114.9(6) . .
C117 P4 Pt2 110.6(8) . .
C100 C99 C104 114(2) . .
C100 C99 P3 120.1(16) . .
C104 C99 P3 125.4(18) . .
C101 C100 C99 126(2) . .
C100 C101 C102 112(3) . .
C103 C102 C101 131(3) . .
C102 C103 C104 110(2) . .
C103 C104 C99 126(2) . .
C110 C105 C106 120(2) . .
C110 C105 P3 118.4(16) . .
C106 C105 P3 122(2) . .
C107 C106 C105 129(3) . .
C106 C107 C108 105(4) . .
C107 C108 C109 136(4) . .
C108 C109 C110 112(2) . .
C105 C110 C109 118(2) . .
C112 C111 C116 118.5(19) . .
C112 C111 P3 123.4(15) . .
C116 C111 P3 117.3(17) . .
C111 C112 C113 125(2) . .
C114 C113 C112 116(3) . .
C113 C114 C115 118(3) . .
C116 C115 C114 125(3) . .
C115 C116 C111 116(2) . .
C118 C117 C122 122(2) . .
C118 C117 P4 117.6(18) . .
C122 C117 P4 120.5(16) . .
C117 C118 C119 127(3) . .
C118 C119 C120 107(3) . .
C119 C120 C121 130(3) . .
C122 C121 C120 116(2) . .
C117 C122 C121 117(2) . .
C128 C123 C124 123.3(17) . .
C128 C123 P4 115.8(17) . .
C124 C123 P4 120.8(14) . .
C125 C124 C123 123(2) . .
C124 C125 C126 116(2) . .
C127 C126 C125 119(2) . .
C128 C127 C126 128(3) . .
C127 C128 C123 111(2) . .
C134 C129 C130 121.5(17) . .
C134 C129 P4 121.4(14) . .
C130 C129 P4 117.0(16) . .
C131 C130 C129 111.9(18) . .
C132 C131 C130 128(2) . .
C131 C132 C133 116.9(19) . .
C134 C133 C132 116(2) . .
C133 C134 C129 123.1(19) . .
O2 S1 O3 111.5(11) . .
O2 S1 O1 113.6(12) . .
O3 S1 O1 110.6(14) . .
O2 S1 C201 104.3(10) . .
O3 S1 C201 113.3(13) . .
O1 S1 C201 103.2(11) . .
O4 S2 O6 117.8(19) . .
O4 S2 O5 113.0(13) . .
O6 S2 O5 110.6(19) . .
O4 S2 C203 105.3(14) . .
O6 S2 C203 106.1(16) . .
O5 S2 C203 102.4(15) . .
C202 C201 C206 120(2) . .
C202 C201 S1 114.1(16) . .
C206 C201 S1 125.9(19) . .
C203 C202 C201 126(2) . .
C202 C203 C204 115(2) . .
C202 C203 S2 126(2) . .
C204 C203 S2 119.0(16) . .
C207 C204 C205 111(2) . .
C207 C204 C203 128(3) . .
C205 C204 C203 120(2) . .
C204 C205 C206 124(2) . .
C204 C205 C205 127(3) . 5_655
C206 C205 C205 108(3) . 5_655
C205 C206 C208 132(2) . .
C205 C206 C201 113.9(19) . .
C208 C206 C201 114(2) . .
C204 C207 C208 131(3) . 5_655
C206 C208 C207 110(2) . 5_655
CD11 ND1 CD13 117.4(19) . .
CD11 ND1 CD12 125(2) . .
CD13 ND1 CD12 118(2) . .
OD1 CD13 ND1 120(3) . .
CD21 ND2 CD23 122(3) . .
CD21 ND2 CD22 119(3) . .
CD23 ND2 CD22 118(3) . .
OD2 CD23 ND2 101(3) . .
CD33 ND3 CD32 120(3) . .
CD33 ND3 CD31 120(3) . .
CD32 ND3 CD31 113(3) . .
OD3 CD33 ND3 125(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 2.023(17) .
Pt1 N2 2.154(14) .
Pt1 P1 2.317(7) .
Pt1 P2 2.327(7) .
Pt2 C14 1.985(14) .
Pt2 N1 2.190(13) .
Pt2 P4 2.319(7) .
Pt2 P3 2.323(7) .
C1 C2 1.414(16) .
C1 C6 1.424(17) .
C2 C3 1.398(16) .
C3 C4 1.406(16) .
C4 C7 1.38(3) .
C4 C5 1.386(16) .
C5 C6 1.397(17) .
C7 C8 1.27(3) .
C8 B1 1.70(3) .
B1 N3 1.469(18) .
B1 N4 1.472(18) .
B1 C9 1.53(3) .
C9 C10 1.22(3) .
C10 C11 1.53(3) .
C11 C16 1.384(15) .
C11 C12 1.389(15) .
C12 C13 1.371(14) .
C13 C14 1.382(14) .
C14 C15 1.405(15) .
C15 C16 1.379(15) .
N1 C21 1.300(15) .
N1 C17 1.314(15) .
C17 C18 1.387(17) .
C18 C19 1.407(16) .
C19 C20 1.381(16) .
C19 C22 1.50(3) .
C20 C21 1.398(16) .
C22 C23 1.10(2) .
C23 B2 1.67(4) .
B2 N5 1.472(14) .
B2 C30 1.48(4) 5_655
B2 N6 1.61(4) .
N2 C28 1.333(15) .
N2 C24 1.350(15) .
C24 C25 1.407(16) .
C25 C26 1.343(16) .
C26 C27 1.391(16) .
C26 C29 1.48(3) .
C27 C28 1.385(17) .
C29 C30 1.23(3) .
C30 B2 1.48(4) 5_655
N3 C31 1.36(3) .
N3 C34 1.41(3) .
N4 C39 1.29(3) .
N4 C36 1.39(3) .
C31 C32 1.431(19) .
C31 C40 1.47(3) .
C32 C33 1.389(19) .
C32 C41 1.46(5) .
C33 C34 1.381(19) .
C33 C43 1.56(4) .
C34 C35 1.491(19) .
C35 C44 1.45(4) .
C35 C36 1.49(2) .
C36 C37 1.39(2) .
C37 C38 1.40(2) .
C37 C45 1.54(2) .
C38 C46 1.03(9) .
C38 C39 1.397(18) .
C39 C48 1.47(3) .
C41 C42 1.36(5) .
C46 C47 1.15(8) .
N5 C49 1.35(4) .
N5 C52 1.52(4) .
N6 C54 1.32(4) .
N6 C57 1.45(4) .
C49 C50 1.40(2) .
C49 C58 1.50(5) .
C50 C51 1.40(2) .
C51 C52 1.40(2) .
C51 C59 1.53(2) .
C52 C53 1.40(2) .
C53 C54 1.400(19) .
C53 C60 1.53(2) .
C54 C55 1.394(19) .
C55 C56 1.39(2) .
C55 C61 1.56(2) .
C56 C57 1.415(19) .
C57 C62 1.47(5) .
P1 C63 1.75(2) .
P1 C69 1.81(2) .
P1 C75 1.915(17) .
P2 C93 1.73(2) .
P2 C81 1.73(2) .
P2 C87 1.80(2) .
C63 C68 1.395(17) .
C63 C64 1.424(17) .
C64 C65 1.388(17) .
C65 C66 1.377(18) .
C66 C67 1.403(18) .
C67 C68 1.414(18) .
C69 C70 1.405(18) .
C69 C74 1.414(18) .
C70 C71 1.421(19) .
C71 C72 1.39(2) .
C72 C73 1.40(2) .
C73 C74 1.421(18) .
C75 C80 1.32(3) .
C75 C76 1.399(17) .
C76 C77 1.41(2) .
C77 C78 1.41(2) .
C78 C79 1.42(2) .
C79 C80 1.424(17) .
C81 C86 1.406(18) .
C81 C82 1.424(17) .
C82 C83 1.416(18) .
C83 C84 1.376(18) .
C84 C85 1.392(19) .
C85 C86 1.400(17) .
C87 C92 1.391(17) .
C87 C88 1.405(16) .
C88 C89 1.417(17) .
C89 C90 1.401(17) .
C90 C91 1.385(18) .
C91 C92 1.398(18) .
C93 C94 1.41(2) .
C93 C98 1.409(18) .
C94 C95 1.41(2) .
C95 C96 1.40(2) .
C96 C97 1.41(2) .
C97 C98 1.409(19) .
P3 C99 1.75(2) .
P3 C111 1.806(17) .
P3 C105 1.84(3) .
P4 C129 1.785(19) .
P4 C123 1.827(19) .
P4 C117 1.88(2) .
C99 C100 1.416(17) .
C99 C104 1.421(17) .
C100 C101 1.391(19) .
C101 C102 1.40(2) .
C102 C103 1.40(2) .
C103 C104 1.416(18) .
C105 C110 1.402(19) .
C105 C106 1.409(18) .
C106 C107 1.382(19) .
C107 C108 1.40(2) .
C108 C109 1.400(19) .
C109 C110 1.447(18) .
C111 C112 1.365(18) .
C111 C116 1.394(17) .
C112 C113 1.402(18) .
C113 C114 1.384(19) .
C114 C115 1.387(19) .
C115 C116 1.382(19) .
C117 C118 1.373(18) .
C117 C122 1.381(18) .
C118 C119 1.378(19) .
C119 C120 1.40(2) .
C120 C121 1.409(18) .
C121 C122 1.394(18) .
C123 C128 1.401(18) .
C123 C124 1.406(17) .
C124 C125 1.381(18) .
C125 C126 1.398(19) .
C126 C127 1.389(19) .
C127 C128 1.385(19) .
C129 C134 1.401(16) .
C129 C130 1.405(16) .
C130 C131 1.402(17) .
C131 C132 1.385(17) .
C132 C133 1.404(18) .
C133 C134 1.376(17) .
S1 O2 1.487(15) .
S1 O3 1.517(18) .
S1 O1 1.54(2) .
S1 C201 1.80(2) .
S2 O4 1.478(19) .
S2 O6 1.50(2) .
S2 O5 1.50(2) .
S2 C203 1.68(2) .
C201 C202 1.394(18) .
C201 C206 1.45(3) .
C202 C203 1.377(17) .
C203 C204 1.431(17) .
C204 C207 1.39(2) .
C204 C205 1.409(18) .
C205 C206 1.410(18) .
C205 C205 1.57(4) 5_655
C206 C208 1.410(18) .
C207 C208 1.45(4) 5_655
C208 C207 1.45(4) 5_655
ND1 CD11 1.42(2) .
ND1 CD13 1.42(2) .
ND1 CD12 1.46(2) .
CD13 OD1 1.22(2) .
ND2 CD21 1.43(3) .
ND2 CD23 1.46(3) .
ND2 CD22 1.46(3) .
CD23 OD2 1.40(3) .
ND3 CD33 1.36(3) .
ND3 CD32 1.46(3) .
ND3 CD31 1.52(3) .
CD33 OD3 1.26(3) .
