#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/47/4104786.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_4104786
loop_
_publ_author_name
'Jinzhen Lu'
'David R. Turner'
'Lindsay P. Harding'
'Lindsay T. Byrne'
'Murray V. Baker'
'Stuart R. Batten'
_publ_section_title
;
 Octapi Interactions: Self-Assembly of a Pd-Based [2]Catenane Driven by
 Eightfold π Interactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10372
_journal_page_last               10373
_journal_paper_doi               10.1021/ja9041912
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C127.5 H125.5 F12 N12 O12 P4 Pd2 Pt0 S4'
_chemical_formula_weight         2710.82
_chemical_name_common            {[(dppp)Pd(LPr)]2.4OTF}4.5Toluene
_chemical_name_systematic
; 
 {[(dppp)Pd(LPr)]2.4OTF}.4.5Toluene 
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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                   28.414(12)
_cell_length_b                   41.636(8)
_cell_length_c                   29.307(7)
_cell_measurement_reflns_used    324685
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      0.92
_cell_volume                     34672(18)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       Blu-Ice
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'X-Seed (Barbour)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'ADSC Quantum 210r Detector'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.77343
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            324685
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.92
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  0.9458
_exptl_absorpt_correction_T_min  0.9328
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   XDS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_description       block
_exptl_crystal_F_000             11156
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.802
_refine_diff_density_min         -2.537
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1273
_refine_ls_number_reflns         23136
_refine_ls_number_restraints     1229
_refine_ls_restrained_S_all      2.343
_refine_ls_R_factor_all          0.1668
_refine_ls_R_factor_gt           0.1487
_refine_ls_shift/su_max          1.094
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [1.00000+0.00000exp(0.00(sinθ/λ)²)]/ 
   [σ²(Fo²)+0.0000+0.0000*P+(0.2000P)²+0.0000sinθ/λ] 
 where P = 0.00000Fo² + 1.00000Fc² 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4340
_refine_ls_wR_factor_ref         0.4549
_reflns_number_gt                17907
_reflns_number_total             23136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9041912_si_003.cif
_cod_data_source_block           squeezed
_cod_original_formula_sum        'C127.50 H125.50 F12 N12 O12 P4 Pd2 Pt0 S4'
_cod_database_code               4104786
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'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
S1A S 0.15679(8) 0.07276(6) 1.01651(9) 0.0708(7) Uani 1 1 d DU
F1A F 0.1049(3) 0.0680(2) 0.9455(3) 0.148(4) Uani 1 1 d D
F2A F 0.0883(3) 0.10800(17) 0.9872(4) 0.162(5) Uani 1 1 d D
F3A F 0.06812(18) 0.0606(2) 1.0075(4) 0.150(4) Uani 1 1 d D
C1A C 0.1020(3) 0.07842(16) 0.9879(3) 0.097(4) Uani 1 1 d DU
O1A O 0.1667(2) 0.03917(12) 1.0140(3) 0.080(2) Uani 1 1 d DU
O2A O 0.1474(2) 0.08351(19) 1.0616(2) 0.103(3) Uani 1 1 d DU
O3A O 0.1882(2) 0.09314(16) 0.9921(2) 0.089(2) Uani 1 1 d DU
S1B S 0.09366(10) 0.05769(7) 0.50125(13) 0.0970(12) Uani 1 1 d DU
F1B F 0.1732(3) 0.0860(3) 0.4929(4) 0.176(5) Uani 1 1 d D
F2B F 0.1731(3) 0.0488(2) 0.5422(4) 0.161(5) Uani 1 1 d D
F3B F 0.1402(3) 0.0938(2) 0.5568(4) 0.169(5) Uani 1 1 d D
C1B C 0.1480(3) 0.07146(18) 0.5246(3) 0.124(5) Uani 1 1 d DU
O1B O 0.0718(3) 0.08511(15) 0.4811(3) 0.108(3) Uani 1 1 d DU
O2B O 0.1079(3) 0.03433(18) 0.4688(3) 0.111(3) Uani 1 1 d DU
O3B O 0.0700(3) 0.04430(19) 0.5396(2) 0.109(3) Uani 1 1 d DU
S1C S 0.43021(8) 0.16627(7) 0.88220(13) 0.0937(11) Uani 1 1 d DU
F1C F 0.3840(5) 0.1926(3) 0.8173(3) 0.215(8) Uani 1 1 d D
F2C F 0.4496(4) 0.2149(3) 0.8308(5) 0.300(14) Uani 1 1 d D
F3C F 0.3913(5) 0.22215(17) 0.8758(4) 0.223(8) Uani 1 1 d D
C1C C 0.4141(3) 0.2007(2) 0.8496(3) 0.145(7) Uani 1 1 d DU
O1C O 0.4505(3) 0.14407(17) 0.8507(3) 0.131(4) Uani 1 1 d DU
O2C O 0.4632(3) 0.1786(2) 0.9141(3) 0.154(5) Uani 1 1 d DU
O3C O 0.38701(18) 0.15653(15) 0.9026(3) 0.079(2) Uani 1 1 d DU
S1D S 0.35045(8) 0.32030(8) 0.86572(12) 0.0928(11) Uani 1 1 d DU
F1D F 0.3922(6) 0.3206(3) 0.7884(3) 0.311(15) Uani 1 1 d D
F2D F 0.3543(5) 0.2777(3) 0.8017(5) 0.296(12) Uani 1 1 d D
F3D F 0.4199(3) 0.2867(2) 0.8351(4) 0.177(5) Uani 1 1 d D
C1D C 0.3796(3) 0.2999(2) 0.8203(3) 0.158(8) Uani 1 1 d DU
O1D O 0.3102(2) 0.3354(2) 0.8459(3) 0.143(4) Uani 1 1 d DU
O2D O 0.3848(2) 0.34252(16) 0.8813(3) 0.095(3) Uani 1 1 d DU
O3D O 0.3409(3) 0.29533(18) 0.8976(3) 0.149(4) Uani 1 1 d DU
Pd1 Pd 0.47454(2) 0.10844(2) 0.55217(4) 0.0712(4) Uani 1 1 d .
Pd2 Pd 0.28676(2) 0.115876(19) 0.96211(3) 0.0662(4) Uani 1 1 d U
P1 P 0.45069(11) 0.10986(8) 0.47869(14) 0.0824(9) Uani 1 1 d U
P2 P 0.44401(10) 0.05855(7) 0.56004(10) 0.0656(7) Uani 1 1 d U
C20 C 0.4586(5) 0.0728(3) 0.4470(5) 0.093(4) Uani 1 1 d U
H20A H 0.4456 0.0756 0.4159 0.112 Uiso 1 1 calc R
H20B H 0.4927 0.0683 0.4440 0.112 Uiso 1 1 calc R
C21 C 0.4340(6) 0.0427(4) 0.4702(6) 0.107(5) Uani 1 1 d U
H21A H 0.4006 0.0481 0.4763 0.128 Uiso 1 1 calc R
H21B H 0.4345 0.0245 0.4484 0.128 Uiso 1 1 calc R
C22 C 0.4572 0.0319 0.5151 0.040 Uani 1 1 d U
H22A H 0.4917 0.0309 0.5108 0.048 Uiso 1 1 calc R
H22B H 0.4460 0.0101 0.5231 0.048 Uiso 1 1 calc R
C23 C 0.3878(3) 0.11973(19) 0.4727(3) 0.094(4) Uani 1 1 d GU
C24 C 0.3599(3) 0.1116(2) 0.4355(3) 0.144(7) Uani 1 1 d GU
H24 H 0.3722 0.0983 0.4120 0.172 Uiso 1 1 calc R
C25 C 0.3138(3) 0.1227(2) 0.4329(3) 0.155(8) Uani 1 1 d GU
H25 H 0.2947 0.1171 0.4075 0.186 Uiso 1 1 calc R
C26 C 0.2958(3) 0.1421(2) 0.4673(3) 0.151(7) Uani 1 1 d GU
H26 H 0.2643 0.1497 0.4655 0.181 Uiso 1 1 calc R
C27 C 0.3238(3) 0.1502(2) 0.5045(3) 0.119(5) Uani 1 1 d GU
H27 H 0.3114 0.1635 0.5280 0.143 Uiso 1 1 calc R
C28 C 0.3698(3) 0.13908(19) 0.5071(3) 0.109(4) Uani 1 1 d GU
H28 H 0.3889 0.1447 0.5325 0.130 Uiso 1 1 calc R
C29 C 0.4833(3) 0.1389(2) 0.4457(4) 0.082(3) Uani 1 1 d GU
C30 C 0.5247(4) 0.1303(3) 0.4236(5) 0.131(6) Uani 1 1 d GU
H30 H 0.5353 0.1087 0.4245 0.157 Uiso 1 1 calc R
C31 C 0.5506(4) 0.1534(4) 0.4002(5) 0.174(9) Uani 1 1 d GU
H31 H 0.5789 0.1475 0.3851 0.209 Uiso 1 1 calc R
C32 C 0.5351(5) 0.1850(3) 0.3989(5) 0.180(9) Uani 1 1 d GU
H32 H 0.5528 0.2008 0.3829 0.216 Uiso 1 1 calc R
C33 C 0.4936(5) 0.1936(2) 0.4210(5) 0.166(8) Uani 1 1 d GU
H33 H 0.4830 0.2152 0.4201 0.199 Uiso 1 1 calc R
C34 C 0.4678(4) 0.1706(2) 0.4444(4) 0.110(5) Uani 1 1 d GU
H34 H 0.4395 0.1764 0.4595 0.131 Uiso 1 1 calc R
C35 C 0.4704(3) 0.0377(2) 0.6082(3) 0.069(3) Uani 1 1 d GU
C36 C 0.5138(3) 0.0228(2) 0.6021(3) 0.095(4) Uani 1 1 d GU
H36 H 0.5285 0.0232 0.5730 0.114 Uiso 1 1 calc R
C37 C 0.5355(3) 0.0074(3) 0.6385(3) 0.114(5) Uani 1 1 d GU
H37 H 0.5651 -0.0028 0.6343 0.137 Uiso 1 1 calc R
C38 C 0.5139(4) 0.0069(3) 0.6810(3) 0.120(5) Uani 1 1 d GU
H38 H 0.5287 -0.0037 0.7059 0.145 Uiso 1 1 calc R
C39 C 0.4705(4) 0.0217(3) 0.6872(3) 0.148(7) Uani 1 1 d GU
H39 H 0.4558 0.0214 0.7162 0.178 Uiso 1 1 calc R
C40 C 0.4488(3) 0.0372(3) 0.6507(3) 0.127(6) Uani 1 1 d GU
H40 H 0.4192 0.0473 0.6549 0.153 Uiso 1 1 calc R
C41 C 0.38145(17) 0.05838(15) 0.57159(8) 0.075(3) Uani 1 1 d GU
C42 C 0.35419(19) 0.03247(14) 0.55761(8) 0.101(4) Uani 1 1 d GU
H42 H 0.3687 0.0144 0.5436 0.121 Uiso 1 1 calc R
C43 C 0.30574(18) 0.03295(15) 0.56416(8) 0.118(5) Uani 1 1 d GU
H43 H 0.2871 0.0152 0.5546 0.141 Uiso 1 1 calc R
C44 C 0.28456(17) 0.05934(15) 0.58468(7) 0.100(4) Uani 1 1 d GU
H44 H 0.2514 0.0597 0.5892 0.120 Uiso 1 1 calc R
C45 C 0.31182(19) 0.08526(13) 0.59866(7) 0.094(4) Uani 1 1 d GU
H45 H 0.2973 0.1033 0.6127 0.112 Uiso 1 1 calc R
C46 C 0.36027(19) 0.08478(13) 0.59212(7) 0.078(3) Uani 1 1 d GU
H46 H 0.3789 0.1025 0.6017 0.094 Uiso 1 1 calc R
P3 P 0.30275(9) 0.06377(5) 0.94918(7) 0.0611(7) Uani 1 1 d GU
P4 P 0.30912(10) 0.11146(6) 1.03499(7) 0.0714(8) Uani 1 1 d GU
C66 C 0.2880 0.0373 0.9914 0.009 Uani 1 1 d U
H66A H 0.2534 0.0376 0.9952 0.011 Uiso 1 1 calc R
H66B H 0.2969 0.0154 0.9813 0.011 Uiso 1 1 calc R
C67 C 0.3127(4) 0.0441(3) 1.0419(4) 0.080(3) Uani 1 1 d U
H67A H 0.3071 0.0253 1.0619 0.096 Uiso 1 1 calc R
H67B H 0.3472 0.0462 1.0378 0.096 Uiso 1 1 calc R
C68 C 0.2938(4) 0.0748(3) 1.0663(5) 0.082(3) Uani 1 1 d U
H68A H 0.3072 0.0759 1.0975 0.098 Uiso 1 1 calc R
H68B H 0.2592 0.0733 1.0692 0.098 Uiso 1 1 calc R
C69 C 0.2691(2) 0.04972(18) 0.9016(2) 0.063(2) Uani 1 1 d GU
C70 C 0.2232(2) 0.03873(18) 0.9069(2) 0.069(3) Uani 1 1 d GU
H70 H 0.2107 0.0356 0.9366 0.083 Uiso 1 1 calc R
C71 C 0.19574(19) 0.03235(19) 0.8687(3) 0.083(3) Uani 1 1 d GU
H71 H 0.1644 0.0248 0.8724 0.099 Uiso 1 1 calc R
C72 C 0.2141(3) 0.0370(2) 0.8253(2) 0.095(4) Uani 1 1 d GU
H72 H 0.1953 0.0326 0.7992 0.114 Uiso 1 1 calc R
C73 C 0.2600(3) 0.0480(2) 0.8199(2) 0.100(4) Uani 1 1 d GU
H73 H 0.2725 0.0511 0.7902 0.121 Uiso 1 1 calc R
C74 C 0.2875(2) 0.05434(19) 0.8581(3) 0.084(3) Uani 1 1 d GU
H74 H 0.3188 0.0619 0.8545 0.101 Uiso 1 1 calc R
C75 C 0.36414(18) 0.05447(16) 0.9376(3) 0.071(3) Uani 1 1 d GU
C76 C 0.3834(2) 0.02452(14) 0.9470(3) 0.076(3) Uani 1 1 d GU
H76 H 0.3642 0.0080 0.9593 0.091 Uiso 1 1 calc R
C77 C 0.4308(2) 0.01881(15) 0.9385(3) 0.095(4) Uani 1 1 d GU
H77 H 0.4440 -0.0017 0.9449 0.114 Uiso 1 1 calc R
C78 C 0.45892(18) 0.04305(19) 0.9205(3) 0.090(4) Uani 1 1 d GU
H78 H 0.4913 0.0392 0.9147 0.109 Uiso 1 1 calc R
C79 C 0.4396(2) 0.07300(16) 0.9111(3) 0.083(3) Uani 1 1 d GU
H79 H 0.4588 0.0896 0.8988 0.099 Uiso 1 1 calc R
C80 C 0.3922(2) 0.07871(13) 0.9196(3) 0.082(3) Uani 1 1 d GU
H80 H 0.3790 0.0992 0.9132 0.099 Uiso 1 1 calc R
C81 C 0.2822(3) 0.1426(2) 1.0704(3) 0.083(3) Uani 1 1 d GU
C82 C 0.2386(3) 0.1376(2) 1.0907(4) 0.105(4) Uani 1 1 d GU
H82 H 0.2239 0.1172 1.0888 0.126 Uiso 1 1 calc R
C83 C 0.2166(3) 0.1626(3) 1.1139(4) 0.121(5) Uani 1 1 d GU
H83 H 0.1868 0.1592 1.1278 0.145 Uiso 1 1 calc R
C84 C 0.2382(4) 0.1925(2) 1.1167(4) 0.133(6) Uani 1 1 d GU
H84 H 0.2231 0.2095 1.1326 0.159 Uiso 1 1 calc R
C85 C 0.2818(4) 0.19744(19) 1.0964(4) 0.116(5) Uani 1 1 d GU
H85 H 0.2965 0.2179 1.0983 0.139 Uiso 1 1 calc R
C86 C 0.3038(3) 0.1725(2) 1.0732(4) 0.116(5) Uani 1 1 d GU
H86 H 0.3336 0.1759 1.0593 0.139 Uiso 1 1 calc R
C87 C 0.37204(10) 0.11581(8) 1.03909(8) 0.081(3) Uani 1 1 d GU
C88 C 0.40155(9) 0.12702(7) 1.00477(8) 0.097(4) Uani 1 1 d GU
H88 H 0.3892 0.1315 0.9753 0.117 Uiso 1 1 calc R
C89 C 0.44916(10) 0.13162(7) 1.01352(8) 0.119(5) Uani 1 1 d GU
H89 H 0.4693 0.1393 0.9901 0.143 Uiso 1 1 calc R
C90 C 0.46725(11) 0.12502(8) 1.05657(8) 0.115(5) Uani 1 1 d GU
H90 H 0.4998 0.1282 1.0625 0.138 Uiso 1 1 calc R
C91 C 0.43774(12) 0.11381(9) 1.09089(8) 0.135(6) Uani 1 1 d GU
H91 H 0.4501 0.1093 1.1203 0.162 Uiso 1 1 calc R
C92 C 0.39013(12) 0.10921(9) 1.08214(8) 0.117(5) Uani 1 1 d GU
H92 H 0.3700 0.1016 1.1056 0.141 Uiso 1 1 calc R
N1 N 0.50240(9) 0.10762(8) 0.62132(9) 0.068(2) Uani 1 1 d GU
N2 N 0.61478(7) 0.10612(7) 0.80439(11) 0.110(4) Uani 1 1 d GU
N3 N 0.57338(7) 0.11563(6) 0.82899(10) 0.085(3) Uani 1 1 d GU
N4 N 0.57677(7) 0.20079(6) 0.93614(9) 0.102(3) Uani 1 1 d GU
N5 N 0.62233(7) 0.21592(7) 0.93195(10) 0.124(4) Uani 1 1 d GU
N6 N 0.49883(11) 0.34463(6) 0.94757(12) 0.080(3) Uani 1 1 d GU
C1 C 0.54828(9) 0.09826(8) 0.62439(10) 0.091(4) Uani 1 1 d GU
H1 H 0.5669 0.0918 0.5991 0.110 Uiso 1 1 calc R
C2 C 0.56493(8) 0.09940(7) 0.67054(10) 0.103(4) Uani 1 1 d GU
H2 H 0.5968 0.0932 0.6748 0.123 Uiso 1 1 calc R
C3 C 0.54075(7) 0.10842(7) 0.71018(9) 0.075(3) Uani 1 1 d GU
C4 C 0.48955(7) 0.11766(6) 0.70214(8) 0.095(4) Uani 1 1 d GU
H4 H 0.4686 0.1233 0.7261 0.115 Uiso 1 1 calc R
C5 C 0.47614(8) 0.11706(7) 0.65595(8) 0.089(4) Uani 1 1 d GU
H5 H 0.4452 0.1241 0.6490 0.107 Uiso 1 1 calc R
C6 C 0.55835(7) 0.10982(6) 0.75342(10) 0.088(4) Uani 1 1 d GU
C7 C 0.60935(7) 0.10371(7) 0.76352(11) 0.120(5) Uani 1 1 d GU
H7 H 0.6331 0.0988 0.7418 0.145 Uiso 1 1 calc R
C8 C 0.54149(7) 0.11550(6) 0.79452(9) 0.084(3) Uani 1 1 d GU
H8 H 0.5090 0.1193 0.7997 0.101 Uiso 1 1 calc R
C9 C 0.57010(7) 0.12084(6) 0.87531(10) 0.081(3) Uani 1 1 d GU
H9A H 0.5933 0.1073 0.8916 0.097 Uiso 1 1 calc R
H9B H 0.5382 0.1151 0.8862 0.097 Uiso 1 1 calc R
C10 C 0.58056(7) 0.15912(6) 0.88539(9) 0.098(4) Uani 1 1 d GU
H10A H 0.6133 0.1647 0.8769 0.118 Uiso 1 1 calc R
H10B H 0.5587 0.1728 0.8677 0.118 Uiso 1 1 calc R
C11 C 0.57300(7) 0.16374(6) 0.93570(9) 0.099(4) Uani 1 1 d GU
H11A H 0.5979 0.1534 0.9542 0.118 Uiso 1 1 calc R
H11B H 0.5417 0.1561 0.9458 0.118 Uiso 1 1 calc R
C12 C 0.54298(8) 0.22246(6) 0.93497(9) 0.086(3) Uani 1 1 d GU
H12 H 0.5104 0.2183 0.9304 0.103 Uiso 1 1 calc R
C13 C 0.56343(8) 0.25240(6) 0.94161(10) 0.102(4) Uani 1 1 d GU
C14 C 0.61313(8) 0.24955(7) 0.93698(11) 0.121(5) Uani 1 1 d GU
H14 H 0.6356 0.2665 0.9372 0.145 Uiso 1 1 calc R
C15 C 0.54454(9) 0.28621(6) 0.94079(10) 0.093(4) Uani 1 1 d GU
C16 C 0.56950(10) 0.31080(7) 0.96147(12) 0.089(4) Uani 1 1 d GU
H16 H 0.5997 0.3076 0.9747 0.106 Uiso 1 1 calc R
C17 C 0.54696(11) 0.34084(6) 0.96153(12) 0.092(4) Uani 1 1 d GU
H17 H 0.5641 0.3592 0.9711 0.111 Uiso 1 1 calc R
C18 C 0.47692(10) 0.31674(6) 0.93107(11) 0.087(3) Uani 1 1 d GU
H18 H 0.4448 0.3182 0.9224 0.104 Uiso 1 1 calc R
C19 C 0.49861(9) 0.28760(6) 0.92662(10) 0.081(3) Uani 1 1 d GU
H19 H 0.4828 0.2694 0.9144 0.098 Uiso 1 1 calc R
N7 N 0.26036(7) 0.12207(6) 0.89407(9) 0.066(2) Uani 1 1 d GU
N8 N 0.14592(7) 0.16629(7) 0.71574(11) 0.115(4) Uani 1 1 d GU
N9 N 0.19117(7) 0.17135(7) 0.69987(10) 0.100(3) Uani 1 1 d GU
N10 N 0.20782(10) 0.18931(8) 0.55981(9) 0.076(3) Uani 1 1 d GU
N11 N 0.16437(11) 0.19801(9) 0.54285(10) 0.106(4) Uani 1 1 d GU
N12 N 0.27058(14) 0.33733(8) 0.53319(12) 0.081(3) Uani 1 1 d GU
C47 C 0.28711(7) 0.13372(6) 0.86171(8) 0.076(3) Uani 1 1 d GU
H47 H 0.3200 0.1348 0.8675 0.091 Uiso 1 1 calc R
C48 C 0.27193(6) 0.14428(6) 0.82111(8) 0.082(3) Uani 1 1 d GU
H48 H 0.2929 0.1541 0.8000 0.098 Uiso 1 1 calc R
C49 C 0.22317(6) 0.14035(6) 0.81047(9) 0.076(3) Uani 1 1 d GU
C50 C 0.19655(7) 0.12505(7) 0.84634(10) 0.082(3) Uani 1 1 d GU
H50 H 0.1645 0.1201 0.8403 0.099 Uiso 1 1 calc R
C51 C 0.21443(7) 0.11703(7) 0.88919(10) 0.070(3) Uani 1 1 d GU
H51 H 0.1953 0.1086 0.9130 0.084 Uiso 1 1 calc R
C52 C 0.20064(6) 0.15175(6) 0.76836(10) 0.094(4) Uani 1 1 d GU
C53 C 0.22490(6) 0.15926(6) 0.72976(9) 0.088(3) Uani 1 1 d GU
H53 H 0.2577 0.1568 0.7244 0.105 Uiso 1 1 calc R
C54 C 0.14961(6) 0.15565(7) 0.75580(11) 0.118(5) Uani 1 1 d GU
H54 H 0.1239 0.1508 0.7753 0.142 Uiso 1 1 calc R
C55 C 0.19834(8) 0.17924(7) 0.65366(10) 0.094(4) Uani 1 1 d GU
H55A H 0.2307 0.1879 0.6507 0.113 Uiso 1 1 calc R
H55B H 0.1764 0.1969 0.6459 0.113 Uiso 1 1 calc R
C56 C 0.19204(9) 0.15196(8) 0.61654(10) 0.098(4) Uani 1 1 d GU
H56A H 0.2002 0.1313 0.6312 0.117 Uiso 1 1 calc R
H56B H 0.1582 0.1509 0.6087 0.117 Uiso 1 1 calc R
C57 C 0.2181 0.1539 0.5743 0.030 Uani 1 1 d U
H57A H 0.2061 0.1384 0.5514 0.036 Uiso 1 1 calc R
H57B H 0.2521 0.1502 0.5791 0.036 Uiso 1 1 calc R
C58 C 0.2393(4) 0.2131(3) 0.5564(4) 0.067(3) Uani 1 1 d U
H58 H 0.2715 0.2116 0.5649 0.080 Uiso 1 1 calc R
C59 C 0.2180(4) 0.2399(3) 0.5388(5) 0.084(3) Uani 1 1 d U
C60 C 0.1682(5) 0.2293(4) 0.5343(6) 0.108(5) Uani 1 1 d U
H60 H 0.1427 0.2430 0.5265 0.129 Uiso 1 1 calc R
C61 C 0.2348(4) 0.2728(3) 0.5342(4) 0.071(3) Uani 1 1 d U
C62 C 0.2796(4) 0.2806(3) 0.5506(5) 0.075(3) Uani 1 1 d U
H62 H 0.2991 0.2646 0.5637 0.090 Uiso 1 1 calc R
C63 C 0.2945(4) 0.3115(3) 0.5474(4) 0.070(3) Uani 1 1 d U
H63 H 0.3261 0.3153 0.5565 0.084 Uiso 1 1 calc R
C64 C 0.2248(4) 0.3284(3) 0.5146(4) 0.066(3) Uani 1 1 d U
H64 H 0.2056 0.3448 0.5019 0.079 Uiso 1 1 calc R
C65 C 0.2082(4) 0.2981(3) 0.5146(5) 0.080(3) Uani 1 1 d U
H65 H 0.1784 0.2936 0.5013 0.096 Uiso 1 1 calc R
C100 C 0.070(2) 0.0654(9) 0.6560(18) 0.41(3) Uani 1 1 d DU
H10C H 0.0650 0.0782 0.6285 0.615 Uiso 1 1 calc R
H10D H 0.0584 0.0770 0.6827 0.615 Uiso 1 1 calc R
H10E H 0.0536 0.0448 0.6532 0.615 Uiso 1 1 calc R
C101 C 0.1266(5) 0.0587(4) 0.6622(5) 0.30(2) Uani 1 1 d GU
C102 C 0.1451(5) 0.0296(4) 0.6473(5) 0.156(7) Uani 1 1 d GDU
H102 H 0.1276 0.0165 0.6269 0.187 Uiso 1 1 calc R
C103 C 0.1892(5) 0.0197(3) 0.6623(4) 0.182(9) Uani 1 1 d GU
H103 H 0.2019 -0.0002 0.6521 0.219 Uiso 1 1 calc R
C104 C 0.2148(4) 0.0389(3) 0.6921(4) 0.197(11) Uani 1 1 d GU
H104 H 0.2450 0.0322 0.7023 0.236 Uiso 1 1 calc R
C105 C 0.1963(5) 0.0680(3) 0.7069(5) 0.209(12) Uani 1 1 d GU
H105 H 0.2138 0.0811 0.7273 0.251 Uiso 1 1 calc R
C106 C 0.1522(6) 0.0779(4) 0.6920(6) 0.250(16) Uani 1 1 d GDU
H106 H 0.1395 0.0977 0.7022 0.300 Uiso 1 1 calc R
C107 C 0.4055(6) 0.0258(4) 0.8081(7) 0.170(9) Uani 1 1 d GDU
H10F H 0.3981 0.0045 0.7957 0.255 Uiso 1 1 calc R
H10G H 0.3908 0.0282 0.8382 0.255 Uiso 1 1 calc R
H10H H 0.4397 0.0280 0.8111 0.255 Uiso 1 1 calc R
C108 C 0.3881(3) 0.0499(2) 0.7782(3) 0.105(4) Uani 1 1 d GU
C109 C 0.3613(4) 0.0412(2) 0.7405(3) 0.130(6) Uani 1 1 d GDU
H109 H 0.3557 0.0192 0.7340 0.156 Uiso 1 1 calc R
C110 C 0.3425(4) 0.0648(3) 0.7124(3) 0.146(7) Uani 1 1 d GU
H110 H 0.3241 0.0589 0.6866 0.176 Uiso 1 1 calc R
C111 C 0.3506(3) 0.0971(3) 0.7219(3) 0.124(5) Uani 1 1 d GU
H111 H 0.3378 0.1132 0.7026 0.149 Uiso 1 1 calc R
C112 C 0.3775(4) 0.1057(2) 0.7596(4) 0.129(6) Uani 1 1 d GU
H112 H 0.3830 0.1277 0.7661 0.155 Uiso 1 1 calc R
C113 C 0.3962(3) 0.0821(2) 0.7878(3) 0.111(5) Uani 1 1 d GDU
H113 H 0.4146 0.0880 0.8135 0.134 Uiso 1 1 calc R
C114 C 0.5433(8) -0.0301(4) 0.9447(9) 0.30(2) Uani 1 1 d GDU
H11C H 0.5164 -0.0204 0.9606 0.447 Uiso 1 1 calc R
H11D H 0.5717 -0.0275 0.9633 0.447 Uiso 1 1 calc R
H11E H 0.5373 -0.0530 0.9398 0.447 Uiso 1 1 calc R
C115 C 0.5491(4) -0.0161(3) 0.9060(4) 0.177(9) Uani 1 1 d GU
C116 C 0.5224(4) -0.0255(3) 0.8686(5) 0.145(7) Uani 1 1 d GDU
H116 H 0.5011 -0.0430 0.8712 0.174 Uiso 1 1 calc R
C117 C 0.5269(5) -0.0094(3) 0.8273(4) 0.229(14) Uani 1 1 d GU
H117 H 0.5087 -0.0158 0.8017 0.274 Uiso 1 1 calc R
C118 C 0.5581(6) 0.0162(3) 0.8234(4) 0.229(14) Uani 1 1 d GU
H118 H 0.5612 0.0272 0.7952 0.274 Uiso 1 1 calc R
C119 C 0.5848(5) 0.0256(3) 0.8609(5) 0.155(8) Uani 1 1 d GU
H119 H 0.6061 0.0431 0.8583 0.186 Uiso 1 1 calc R
C120 C 0.5803(4) 0.0095(3) 0.9022(5) 0.123(5) Uani 1 1 d GDU
H120 H 0.5985 0.0159 0.9278 0.147 Uiso 1 1 calc R
C121 C 0.510(3) 0.1599(6) 1.2419(6) 0.44(8) Uani 0.50 1 d PGDU
H12A H 0.5060 0.1784 1.2218 0.656 Uiso 0.25 1 calc PR
H12B H 0.5341 0.1649 1.2650 0.656 Uiso 0.25 1 calc PR
H12C H 0.4804 0.1548 1.2570 0.656 Uiso 0.25 1 calc PR
H12D H 0.5077 0.1536 1.2741 0.656 Uiso 0.25 1 calc PR
H12E H 0.4795 0.1672 1.2309 0.656 Uiso 0.25 1 calc PR
H12F H 0.5332 0.1773 1.2389 0.656 Uiso 0.25 1 calc PR
C122 C 0.5264(8) 0.1310(5) 1.2138(6) 0.183(19) Uani 0.50 1 d PGU
C123 C 0.5350(9) 0.1019(5) 1.2356(7) 0.160(16) Uani 0.50 1 d PGDU
H123 H 0.5244 0.0987 1.2660 0.192 Uiso 0.50 1 calc PR
C124 C 0.5590(8) 0.0776(5) 1.2129(8) 0.142(13) Uani 0.50 1 d PGU
H124 H 0.5648 0.0578 1.2278 0.170 Uiso 0.50 1 calc PR
C125 C 0.5745(7) 0.0824(5) 1.1684(8) 0.134(12) Uani 0.50 1 d PGU
H125 H 0.5909 0.0658 1.1529 0.161 Uiso 0.50 1 calc PR
C126 C 0.5660(7) 0.1115(5) 1.1466(7) 0.122(11) Uani 0.50 1 d PGU
H126 H 0.5766 0.1147 1.1162 0.146 Uiso 0.50 1 calc PR
C127 C 0.5419(7) 0.1358(4) 1.1693(6) 0.147(14) Uani 0.50 1 d PGDU
H127 H 0.5361 0.1556 1.1544 0.176 Uiso 0.50 1 calc PR
C128 C 0.4179(17) 0.2121(9) 1.1151(12) 0.50(5) Uani 1 1 d GDU
H12G H 0.4055 0.2236 1.1418 0.751 Uiso 0.50 1 calc PR
H12H H 0.4524 0.2112 1.1170 0.751 Uiso 0.50 1 calc PR
H12I H 0.4052 0.1903 1.1145 0.751 Uiso 0.50 1 calc PR
H12J H 0.4366 0.1931 1.1071 0.751 Uiso 0.50 1 calc PR
H12K H 0.3897 0.2055 1.1319 0.751 Uiso 0.50 1 calc PR
H12L H 0.4368 0.2265 1.1343 0.751 Uiso 0.50 1 calc PR
C129 C 0.4050(6) 0.2280(4) 1.0761(5) 0.194(11) Uani 1 1 d GU
C130 C 0.4180(6) 0.2159(4) 1.0337(7) 0.173(9) Uani 1 1 d GDU
H130 H 0.4350 0.1963 1.0318 0.208 Uiso 1 1 calc R
C131 C 0.4062(6) 0.2325(5) 0.9942(5) 0.165(8) Uani 1 1 d GU
H131 H 0.4151 0.2242 0.9653 0.199 Uiso 1 1 calc R
C132 C 0.3814(7) 0.2612(5) 0.9971(6) 0.190(10) Uani 1 1 d GU
H132 H 0.3733 0.2725 0.9701 0.228 Uiso 1 1 calc R
C133 C 0.3684(6) 0.2733(4) 1.0394(7) 0.179(10) Uani 1 1 d GU
H133 H 0.3514 0.2929 1.0414 0.214 Uiso 1 1 calc R
C134 C 0.3802(6) 0.2567(4) 1.0790(6) 0.181(10) Uani 1 1 d GDU
H134 H 0.3713 0.2649 1.1079 0.217 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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
O2A S1A O3A 113.4(3) . .
O2A S1A O1A 113.1(4) . .
O3A S1A O1A 115.8(3) . .
O2A S1A C1A 103.4(3) . .
O3A S1A C1A 103.4(3) . .
O1A S1A C1A 106.1(3) . .
F2A C1A F1A 108.5(8) . .
F2A C1A F3A 108.5(7) . .
F1A C1A F3A 105.4(7) . .
F2A C1A S1A 113.4(6) . .
F1A C1A S1A 110.2(6) . .
F3A C1A S1A 110.6(6) . .
O2B S1B O3B 113.3(4) . .
O2B S1B O1B 113.2(4) . .
O3B S1B O1B 115.7(3) . .
O2B S1B C1B 103.4(3) . .
O3B S1B C1B 103.4(3) . .
O1B S1B C1B 106.2(3) . .
F2B C1B F1B 108.5(8) . .
F2B C1B F3B 108.4(7) . .
F1B C1B F3B 105.4(7) . .
F2B C1B S1B 113.3(6) . .
F1B C1B S1B 110.3(6) . .
F3B C1B S1B 110.5(5) . .
O2C S1C O3C 113.3(4) . .
O2C S1C O1C 113.1(4) . .
O3C S1C O1C 115.8(3) . .
O2C S1C C1C 103.4(3) . .
O3C S1C C1C 103.5(3) . .
O1C S1C C1C 106.1(3) . .
F2C C1C F1C 108.5(8) . .
F2C C1C F3C 108.5(7) . .
F1C C1C F3C 105.4(7) . .
F2C C1C S1C 113.4(6) . .
F1C C1C S1C 110.2(6) . .
F3C C1C S1C 110.6(6) . .
O2D S1D O3D 113.3(4) . .
O2D S1D O1D 113.1(4) . .
O3D S1D O1D 115.8(3) . .
O2D S1D C1D 103.3(3) . .
O3D S1D C1D 103.4(3) . .
O1D S1D C1D 106.2(3) . .
F2D C1D F1D 108.5(8) . .
F2D C1D F3D 108.5(7) . .
F1D C1D F3D 105.4(7) . .
F2D C1D S1D 113.4(6) . .
F1D C1D S1D 110.2(6) . .
F3D C1D S1D 110.6(6) . .
N6 Pd1 N1 83.69(13) 3_556 .
N6 Pd1 P1 94.51(11) 3_556 .
N1 Pd1 P1 176.07(11) . .
N6 Pd1 P2 173.15(12) 3_556 .
N1 Pd1 P2 91.73(12) . .
P1 Pd1 P2 90.36(12) . .
N12 Pd2 N7 82.36(11) 3_556 .
N12 Pd2 P4 94.55(10) 3_556 .
N7 Pd2 P4 175.42(10) . .
N12 Pd2 P3 174.06(10) 3_556 .
N7 Pd2 P3 91.72(10) . .
P4 Pd2 P3 91.39(8) . .
C20 P1 C29 103.4(6) . .
C20 P1 C23 105.1(6) . .
C29 P1 C23 107.3(4) . .
C20 P1 Pd1 115.4(5) . .
C29 P1 Pd1 112.0(4) . .
C23 P1 Pd1 112.9(3) . .
C22 P2 C41 110.2(2) . .
C22 P2 C35 101.1(3) . .
C41 P2 C35 105.0(3) . .
C22 P2 Pd1 114.83(14) . .
C41 P2 Pd1 113.5(2) . .
C35 P2 Pd1 111.0(3) . .
C21 C20 P1 113.4(10) . .
C22 C21 C20 114.0(11) . .
C21 C22 P2 111.4(6) . .
C24 C23 C28 120.0 . .
C24 C23 P1 125.1(3) . .
C28 C23 P1 114.7(3) . .
C23 C24 C25 120.0 . .
C26 C25 C24 120.0 . .
C27 C26 C25 120.0 . .
C28 C27 C26 120.0 . .
C27 C28 C23 120.0 . .
C30 C29 C34 120.0 . .
C30 C29 P1 120.8(6) . .
C34 C29 P1 119.2(6) . .
C29 C30 C31 120.0 . .
C32 C31 C30 120.0 . .
C31 C32 C33 120.0 . .
C34 C33 C32 120.0 . .
C33 C34 C29 120.0 . .
C36 C35 C40 120.0 . .
C36 C35 P2 118.6(5) . .
C40 C35 P2 121.4(5) . .
C37 C36 C35 120.0 . .
C36 C37 C38 120.0 . .
C37 C38 C39 120.0 . .
C40 C39 C38 120.0 . .
C39 C40 C35 120.0 . .
C42 C41 C46 120.0 . .
C42 C41 P2 119.7(2) . .
C46 C41 P2 120.2(3) . .
C41 C42 C43 120.0 . .
C44 C43 C42 120.0 . .
C43 C44 C45 120.0 . .
C44 C45 C46 120.0 . .
C45 C46 C41 120.0 . .
C66 P3 C69 102.8(3) . .
C66 P3 C75 103.4(3) . .
C69 P3 C75 107.3(4) . .
C66 P3 Pd2 116.87(11) . .
C69 P3 Pd2 109.8(3) . .
C75 P3 Pd2 115.5(2) . .
C87 P4 C81 107.8(3) . .
C87 P4 C68 106.6(4) . .
C81 P4 C68 102.0(5) . .
C87 P4 Pd2 109.72(13) . .
C81 P4 Pd2 111.4(4) . .
C68 P4 Pd2 118.6(4) . .
C67 C66 P3 115.5(4) . .
C68 C67 C66 113.8(9) . .
C67 C68 P4 111.8(9) . .
C70 C69 C74 120.0 . .
C70 C69 P3 121.4(4) . .
C74 C69 P3 118.0(4) . .
C71 C70 C69 120.0 . .
C70 C71 C72 120.0 . .
C73 C72 C71 120.0 . .
C72 C73 C74 120.0 . .
C73 C74 C69 120.0 . .
C76 C75 C80 120.0 . .
C76 C75 P3 122.2(4) . .
C80 C75 P3 117.8(4) . .
C77 C76 C75 120.0 . .
C76 C77 C78 120.0 . .
C79 C78 C77 120.0 . .
C80 C79 C78 120.0 . .
C79 C80 C75 120.0 . .
C82 C81 C86 120.0 . .
C82 C81 P4 120.7(5) . .
C86 C81 P4 119.0(5) . .
C81 C82 C83 120.0 . .
C84 C83 C82 120.0 . .
C85 C84 C83 120.0 . .
C84 C85 C86 120.0 . .
C85 C86 C81 120.0 . .
C88 C87 C92 120.0 . .
C88 C87 P4 125.76(10) . .
C92 C87 P4 114.06(10) . .
C89 C88 C87 120.0 . .
C88 C89 C90 120.0 . .
C91 C90 C89 120.0 . .
C90 C91 C92 120.0 . .
C91 C92 C87 120.0 . .
C5 N1 C1 125.1 . .
C5 N1 Pd1 120.38(7) . .
C1 N1 Pd1 114.45(7) . .
C7 N2 N3 114.5 . .
C8 N3 C9 133.5 . .
C8 N3 N2 99.9 . .
C9 N3 N2 126.4 . .
C12 N4 N5 110.6 . .
C12 N4 C11 129.2 . .
N5 N4 C11 119.7 . .
C14 N5 N4 104.7 . .
C18 N6 C17 115.4 . .
C18 N6 Pd1 129.32(9) . 3_556
C17 N6 Pd1 114.81(9) . 3_556
N1 C1 C2 111.6 . .
C3 C2 C1 129.0 . .
C6 C3 C2 127.0 . .
C6 C3 C4 118.9 . .
C2 C3 C4 114.1 . .
C5 C4 C3 113.8 . .
N1 C5 C4 126.3 . .
C8 C6 C3 136.4 . .
C8 C6 C7 101.6 . .
C3 C6 C7 122.0 . .
N2 C7 C6 107.7 . .
C6 C8 N3 116.0 . .
N3 C9 C10 108.5 . .
C11 C10 C9 105.9 . .
C10 C11 N4 97.2 . .
N4 C12 C13 107.8 . .
C12 C13 C14 109.1 . .
C12 C13 C15 133.4 . .
C14 C13 C15 115.5 . .
C13 C14 N5 105.8 . .
C19 C15 C16 126.1 . .
C19 C15 C13 112.6 . .
C16 C15 C13 120.1 . .
C15 C16 C17 115.2 . .
C16 C17 N6 122.1 . .
C19 C18 N6 124.6 . .
C18 C19 C15 116.0 . .
C47 N7 C51 123.4 . .
C47 N7 Pd2 120.99(6) . .
C51 N7 Pd2 115.09(6) . .
C54 N8 N9 106.8 . .
N8 N9 C53 111.9 . .
N8 N9 C55 119.6 . .
C53 N9 C55 126.1 . .
C58 N10 N11 112.2(5) . .
C58 N10 C57 126.4(5) . .
N11 N10 C57 120.85(9) . .
C60 N11 N10 104.6(6) . .
C63 N12 C64 111.3(7) . .
C63 N12 Pd2 129.9(5) . 3_556
C64 N12 Pd2 118.6(5) . 3_556
N7 C47 C48 125.3 . .
C47 C48 C49 117.9 . .
C48 C49 C50 113.6 . .
C48 C49 C52 124.7 . .
C50 C49 C52 121.7 . .
C51 C50 C49 124.8 . .
N7 C51 C50 114.6 . .
C53 C52 C49 123.5 . .
C53 C52 C54 105.1 . .
C49 C52 C54 131.3 . .
C52 C53 N9 104.9 . .
N8 C54 C52 110.3 . .
N9 C55 C56 118.5 . .
C57 C56 C55 119.38(12) . .
C56 C57 N10 100.98(19) . .
N10 C58 C59 109.6(9) . .
C58 C59 C61 131.0(11) . .
C58 C59 C60 102.3(12) . .
C61 C59 C60 125.4(12) . .
N11 C60 C59 110.5(12) . .
C62 C61 C65 117.0(11) . .
C62 C61 C59 118.8(11) . .
C65 C61 C59 124.1(10) . .
C63 C62 C61 118.6(11) . .
N12 C63 C62 128.6(9) . .
C65 C64 N12 123.5(9) . .
C64 C65 C61 120.5(10) . .
C102 C101 C106 120.0 . .
C102 C101 C100 119.0(3) . .
C106 C101 C100 119.0(3) . .
C101 C102 C103 120.0 . .
C104 C103 C102 120.0 . .
C103 C104 C105 120.0 . .
C106 C105 C104 120.0 . .
C105 C106 C101 120.0 . .
C109 C108 C113 120.0 . .
C109 C108 C107 119.97(6) . .
C113 C108 C107 119.97(5) . .
C110 C109 C108 120.0 . .
C109 C110 C111 120.0 . .
C112 C111 C110 120.0 . .
C111 C112 C113 120.0 . .
C112 C113 C108 120.0 . .
C114 C115 C116 119.96(7) . .
C114 C115 C120 119.96(7) . .
C116 C115 C120 120.0 . .
C117 C116 C115 120.0 . .
C116 C117 C118 120.0 . .
C119 C118 C117 120.0 . .
C118 C119 C120 120.0 . .
C119 C120 C115 120.0 . .
C123 C122 C127 120.0 . .
C123 C122 C121 119.3(4) . .
C127 C122 C121 119.3(4) . .
C124 C123 C122 120.0 . .
C123 C124 C125 120.0 . .
C126 C125 C124 120.0 . .
C127 C126 C125 120.0 . .
C126 C127 C122 120.0 . .
C128 C129 C130 119.99(7) . .
C128 C129 C134 119.98(7) . .
C130 C129 C134 120.0 . .
C131 C130 C129 120.0 . .
C130 C131 C132 120.0 . .
C133 C132 C131 120.0 . .
C132 C133 C134 120.0 . .
C133 C134 C129 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1A O2A 1.420(5) .
S1A O3A 1.424(5) .
S1A O1A 1.428(5) .
S1A C1A 1.783(10) .
F1A C1A 1.320(9) .
F2A C1A 1.292(8) .
F3A C1A 1.344(8) .
S1B O2B 1.420(5) .
S1B O3B 1.424(5) .
S1B O1B 1.428(5) .
S1B C1B 1.783(10) .
F1B C1B 1.320(9) .
F2B C1B 1.292(8) .
F3B C1B 1.344(8) .
S1C O2C 1.420(6) .
S1C O3C 1.424(5) .
S1C O1C 1.428(5) .
S1C C1C 1.782(10) .
F1C C1C 1.320(9) .
F2C C1C 1.292(8) .
F3C C1C 1.344(8) .
S1D O2D 1.420(5) .
S1D O3D 1.424(5) .
S1D O1D 1.428(5) .
S1D C1D 1.783(10) .
F1D C1D 1.320(9) .
F2D C1D 1.292(8) .
F3D C1D 1.344(8) .
Pd1 N6 2.072(4) 3_556
Pd1 N1 2.176(3) .
Pd1 P1 2.258(4) .
Pd1 P2 2.263(3) .
Pd2 N12 2.006(3) 3_556
Pd2 N7 2.146(3) .
Pd2 P4 2.236(3) .
Pd2 P3 2.249(2) .
P1 C20 1.817(14) .
P1 C29 1.805(8) .
P1 C23 1.841(8) .
P2 C22 1.763(3) .
P2 C41 1.810(5) .
P2 C35 1.819(7) .
C20 C21 1.59(2) .
C21 C22 1.538(18) .
C23 C24 1.3900 .
C23 C28 1.3900 .
C24 C25 1.3900 .
C25 C26 1.3900 .
C26 C27 1.3900 .
C27 C28 1.3900 .
C29 C30 1.3900 .
C29 C34 1.3900 .
C30 C31 1.3900 .
C31 C32 1.3900 .
C32 C33 1.3900 .
C33 C34 1.3900 .
C35 C36 1.3900 .
C35 C40 1.3900 .
C36 C37 1.3900 .
C37 C38 1.3900 .
C38 C39 1.3900 .
C39 C40 1.3900 .
C41 C42 1.3900 .
C41 C46 1.3900 .
C42 C43 1.3900 .
C43 C44 1.3900 .
C44 C45 1.3900 .
C45 C46 1.3900 .
P3 C66 1.709(2) .
P3 C69 1.789(6) .
P3 C75 1.819(5) .
P4 C87 1.801(4) .
P4 C81 1.827(7) .
P4 C68 1.834(13) .
C66 C67 1.664(12) .
C67 C68 1.560(17) .
C69 C70 1.3900 .
C69 C74 1.3900 .
C70 C71 1.3900 .
C71 C72 1.3900 .
C72 C73 1.3900 .
C73 C74 1.3900 .
C75 C76 1.3900 .
C75 C80 1.3900 .
C76 C77 1.3900 .
C77 C78 1.3900 .
C78 C79 1.3900 .
C79 C80 1.3900 .
C81 C82 1.3900 .
C81 C86 1.3900 .
C82 C83 1.3900 .
C83 C84 1.3900 .
C84 C85 1.3900 .
C85 C86 1.3900 .
C87 C88 1.3900 .
C87 C92 1.3900 .
C88 C89 1.3900 .
C89 C90 1.3900 .
C90 C91 1.3900 .
C91 C92 1.3900 .
N1 C5 1.3194 .
N1 C1 1.3637 .
N2 C7 1.2120 .
N2 N3 1.4353 .
N3 C8 1.3570 .
N3 C9 1.3777 .
N4 C12 1.3178 .
N4 N5 1.4449 .
N4 C11 1.5464 .
N5 C14 1.4320 .
N6 C18 1.4032 .
N6 C17 1.4362 .
N6 Pd1 2.072(3) 3_556
C1 C2 1.4335 .
C2 C3 1.4009 .
C3 C6 1.3635 .
C3 C4 1.5233 .
C4 C5 1.4068 .
C6 C8 1.3179 .
C6 C7 1.5007 .
C9 C10 1.6483 .
C10 C11 1.5024 .
C12 C13 1.3893 .
C13 C14 1.4237 .
C13 C15 1.5066 .
C15 C19 1.3709 .
C15 C16 1.3852 .
C16 C17 1.4052 .
C18 C19 1.3671 .
N7 C47 1.3084 .
N7 C51 1.3295 .
N8 C54 1.2591 .
N8 N9 1.3833 .
N9 C53 1.3925 .
N9 C55 1.4085 .
N10 C58 1.339(11) .
N10 N11 1.3793 .
N10 C57 1.561(3) .
N11 C60 1.333(17) .
N12 C63 1.338(11) .
N12 C64 1.459(11) .
N12 Pd2 2.006(4) 3_556
C47 C48 1.3400 .
C48 C49 1.4294 .
C49 C50 1.4432 .
C49 C52 1.4691 .
C50 C51 1.3954 .
C52 C53 1.3612 .
C52 C54 1.5048 .
C55 C56 1.5831 .
C56 C57 1.445(3) .
C58 C59 1.370(17) .
C59 C61 1.458(18) .
C59 C60 1.489(19) .
C61 C62 1.398(16) .
C61 C65 1.416(16) .
C62 C63 1.359(16) .
C64 C65 1.347(16) .
C100 C101 1.63(6) .
C101 C102 1.3900 .
C101 C106 1.3900 .
C102 C103 1.3900 .
C103 C104 1.3900 .
C104 C105 1.3900 .
C105 C106 1.3900 .
C107 C108 1.419(19) .
C108 C109 1.3900 .
C108 C113 1.3900 .
C109 C110 1.3900 .
C110 C111 1.3900 .
C111 C112 1.3900 .
C112 C113 1.3900 .
C114 C115 1.29(3) .
C115 C116 1.3900 .
C115 C120 1.3900 .
C116 C117 1.3900 .
C117 C118 1.3900 .
C118 C119 1.3900 .
C119 C120 1.3900 .
C121 C122 1.53(3) .
C122 C123 1.3900 .
C122 C127 1.3900 .
C123 C124 1.3900 .
C124 C125 1.3900 .
C125 C126 1.3900 .
C126 C127 1.3900 .
C128 C129 1.37(3) .
C129 C130 1.3900 .
C129 C134 1.3900 .
C130 C131 1.3900 .
C131 C132 1.3900 .
C132 C133 1.3900 .
C133 C134 1.3900 .
