#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/05/4310502.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_4310502
loop_
_publ_author_name
'Yan-Dan Chen'
'Yong-Hai Qin'
'Li-Yi Zhang'
'Lin-Xi Shi'
'Zhong-Ning Chen'
_publ_contact_author
;
Zhong-Ning Chen
Fujian Institute of Research on the Structure of Matter, 
Chinese Academy of Sciences, Fuzhou, Fujian 350002, China.
;
_publ_contact_author_email       '  czn@ms.fjirsm.ac.cn '
_publ_section_title
;
 Luminescent Heterotrinuclear Complexes with Pt(diimine)(dithiolate) and
 Metal Diphosphine as Components
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1197
_journal_page_last               1205
_journal_paper_doi               10.1021/ic034848a
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C83 H76 Cl2 Cu2 O4.5 P6 Pt S3'
_chemical_formula_weight         1820.51
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 115.3410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9685(2)
_cell_length_b                   35.9309(7)
_cell_length_c                   16.869
_cell_measurement_reflns_used    6044
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      1.13
_cell_volume                     8747.5(2)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29966
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         1.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.365
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .6835
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .44
_exptl_crystal_size_min          .38
_refine_diff_density_max         1.620
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         15397
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0733P)²+68.2248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.2154
_reflns_number_gt                11343
_reflns_number_total             15397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034848asi20031125_072525_1.cif
_cod_data_source_block           1_(Compound1)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8747.6(2)
_cod_original_formula_sum        'C83 H76 Cl2 Cu2 O4.50 P6 Pt S3'
_cod_database_code               4310502
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 1.38195(3) 0.416434(11) 0.30526(3) 0.03721(14) Uani 1 1 d . . .
Cu1 Cu 1.48272(10) 0.33850(4) 0.30470(9) 0.0463(3) Uani 1 1 d . . .
Cu2 Cu 1.35727(9) 0.38443(4) 0.10857(9) 0.0462(3) Uani 1 1 d . . .
Cl1 Cl 1.8394(3) 0.36652(15) 0.0932(3) 0.0906(12) Uani 1 1 d D . .
Cl01 Cl 0.656(2) 0.6579(11) 0.268(2) 0.363(18) Uiso 0.50 1 d PD . .
Cl02 Cl 0.4395(19) 0.6592(9) 0.239(2) 0.327(15) Uiso 0.50 1 d PD . .
S1 S 1.53710(19) 0.40138(8) 0.3820(2) 0.0451(7) Uani 1 1 d . . .
S2 S 1.4185(2) 0.43864(8) 0.19500(19) 0.0443(7) Uani 1 1 d . . .
S3 S 1.3357(2) 0.33058(8) 0.18366(18) 0.0436(6) Uani 1 1 d . . .
H3A H 1.2743 0.3083 0.1665 0.052 Uiso 1 1 calc R . .
P1 P 1.4723(2) 0.31808(8) 0.42866(19) 0.0408(7) Uani 1 1 d . . .
P2 P 1.3596(2) 0.39186(8) 0.41945(19) 0.0400(6) Uani 1 1 d . . .
P3 P 1.23513(19) 0.43940(8) 0.22605(19) 0.0406(7) Uani 1 1 d . . .
P4 P 1.2072(2) 0.40339(9) 0.0447(2) 0.0448(7) Uani 1 1 d . . .
P5 P 1.4640(2) 0.36352(8) 0.06496(19) 0.0411(6) Uani 1 1 d . . .
P6 P 1.5880(2) 0.32746(8) 0.24871(19) 0.0415(7) Uani 1 1 d . . .
O1 O 1.822(2) 0.3714(8) 0.0046(8) 0.33(2) Uani 1 1 d D . .
O2 O 1.9237(10) 0.3488(6) 0.1452(16) 0.243(13) Uani 1 1 d D . .
O3 O 1.7724(12) 0.3387(4) 0.0801(17) 0.212(11) Uani 1 1 d D . .
O4 O 1.8190(12) 0.3963(3) 0.1366(12) 0.154(6) Uani 1 1 d D . .
O100 O 1.087(3) 0.5873(14) 0.335(3) 0.23(2) Uiso 0.50 1 d PD . .
C1 C 1.5403(8) 0.4387(3) 0.2418(8) 0.046(3) Uani 1 1 d . . .
C2 C 1.5913(8) 0.4241(3) 0.3234(9) 0.047(3) Uani 1 1 d . . .
C3 C 1.6872(9) 0.4275(4) 0.3624(10) 0.061(3) Uani 1 1 d . . .
H3B H 1.7217 0.4184 0.4188 0.073 Uiso 1 1 calc R . .
C4 C 1.7317(8) 0.4447(4) 0.3163(12) 0.072(4) Uani 1 1 d D . .
C5 C 1.6817(11) 0.4584(4) 0.2343(11) 0.070(4) Uani 1 1 d . . .
H5A H 1.7110 0.4703 0.2041 0.084 Uiso 1 1 calc R . .
C6 C 1.5859(10) 0.4542(3) 0.1962(9) 0.057(3) Uani 1 1 d . . .
H6A H 1.5517 0.4620 0.1386 0.069 Uiso 1 1 calc R . .
C7 C 1.8340(9) 0.4525(7) 0.3560(18) 0.163(11) Uani 1 1 d D . .
H7A H 1.8498 0.4644 0.3132 0.245 Uiso 1 1 calc R . .
H7B H 1.8676 0.4296 0.3743 0.245 Uiso 1 1 calc R . .
H7C H 1.8500 0.4687 0.4058 0.245 Uiso 1 1 calc R . .
C11 C 1.3929(9) 0.2820(3) 0.4292(9) 0.054(3) Uani 1 1 d . . .
C12 C 1.3923(12) 0.2691(4) 0.5075(11) 0.083(5) Uani 1 1 d . . .
H12A H 1.4332 0.2793 0.5607 0.100 Uiso 1 1 calc R . .
C13 C 1.3326(14) 0.2420(5) 0.5066(13) 0.094(6) Uani 1 1 d . . .
H13A H 1.3329 0.2339 0.5591 0.113 Uiso 1 1 calc R . .
C14 C 1.2719(13) 0.2264(4) 0.4288(14) 0.089(5) Uani 1 1 d . . .
H14A H 1.2306 0.2081 0.4281 0.107 Uiso 1 1 calc R . .
C15 C 1.2732(10) 0.2380(4) 0.3542(12) 0.080(5) Uani 1 1 d . . .
H15A H 1.2329 0.2271 0.3017 0.096 Uiso 1 1 calc R . .
C16 C 1.3318(9) 0.2655(4) 0.3522(10) 0.062(3) Uani 1 1 d . . .
H16A H 1.3304 0.2731 0.2989 0.075 Uiso 1 1 calc R . .
C21 C 1.5812(8) 0.3004(4) 0.5121(8) 0.050(3) Uani 1 1 d . . .
C22 C 1.6479(10) 0.3223(5) 0.5750(10) 0.074(4) Uani 1 1 d . . .
H22A H 1.6361 0.3474 0.5790 0.089 Uiso 1 1 calc R . .
C23 C 1.7324(12) 0.3071(7) 0.6323(12) 0.101(6) Uani 1 1 d . . .
H23A H 1.7764 0.3219 0.6751 0.121 Uiso 1 1 calc R . .
C24 C 1.7507(14) 0.2699(8) 0.6253(15) 0.117(9) Uani 1 1 d . . .
H24A H 1.8079 0.2599 0.6621 0.140 Uiso 1 1 calc R . .
C25 C 1.6867(15) 0.2485(6) 0.5662(17) 0.122(8) Uani 1 1 d . . .
H25A H 1.6980 0.2232 0.5641 0.146 Uiso 1 1 calc R . .
C26 C 1.6032(12) 0.2635(4) 0.5074(12) 0.085(5) Uani 1 1 d . . .
H26A H 1.5610 0.2484 0.4639 0.102 Uiso 1 1 calc R . .
C31 C 1.3780(11) 0.4253(4) 0.5050(10) 0.064(4) Uani 1 1 d . . .
C32 C 1.3829(14) 0.4154(5) 0.5851(12) 0.094(6) Uani 1 1 d . . .
H32A H 1.3737 0.3907 0.5954 0.112 Uiso 1 1 calc R . .
C33 C 1.4016(15) 0.4420(7) 0.6531(15) 0.119(7) Uiso 1 1 d . . .
H33A H 1.4052 0.4350 0.7076 0.143 Uiso 1 1 calc R . .
C34 C 1.4141(15) 0.4781(5) 0.6357(12) 0.105(6) Uani 1 1 d . . .
H34A H 1.4188 0.4965 0.6761 0.126 Uiso 1 1 calc R . .
C35 C 1.4196(12) 0.4871(5) 0.5631(11) 0.086(5) Uani 1 1 d . . .
H35A H 1.4347 0.5113 0.5546 0.103 Uiso 1 1 calc R . .
C36 C 1.4025(9) 0.4600(5) 0.4979(10) 0.075(5) Uani 1 1 d . . .
H36A H 1.4086 0.4667 0.4473 0.089 Uiso 1 1 calc R . .
C41 C 1.2518(8) 0.3668(4) 0.3916(9) 0.054(3) Uani 1 1 d . . .
C42 C 1.2092(12) 0.3675(7) 0.4484(13) 0.121(8) Uani 1 1 d . . .
H42A H 1.2343 0.3810 0.5004 0.145 Uiso 1 1 calc R . .
C43 C 1.1278(18) 0.3474(7) 0.4243(17) 0.133(8) Uiso 1 1 d . . .
H43A H 1.0939 0.3496 0.4573 0.160 Uiso 1 1 calc R . .
C44 C 1.0968(13) 0.3245(6) 0.3537(18) 0.129(9) Uani 1 1 d . . .
H44A H 1.0481 0.3082 0.3443 0.155 Uiso 1 1 calc R . .
C45 C 1.1364(11) 0.3251(4) 0.2960(14) 0.095(6) Uani 1 1 d . . .
H45A H 1.1112 0.3115 0.2441 0.114 Uiso 1 1 calc R . .
C46 C 1.2168(10) 0.3469(3) 0.3178(11) 0.068(4) Uani 1 1 d . . .
H46A H 1.2457 0.3474 0.2802 0.082 Uiso 1 1 calc R . .
C51 C 1.1603(8) 0.4451(4) 0.2827(9) 0.056(3) Uani 1 1 d . . .
C52 C 1.0822(8) 0.4239(4) 0.2646(10) 0.059(4) Uani 1 1 d . . .
H52A H 1.0663 0.4056 0.2218 0.071 Uiso 1 1 calc R . .
C53 C 1.0272(11) 0.4290(5) 0.3074(12) 0.079(5) Uani 1 1 d . . .
H53A H 0.9734 0.4152 0.2932 0.095 Uiso 1 1 calc R . .
C54 C 1.0549(13) 0.4555(6) 0.3725(13) 0.103(7) Uani 1 1 d . . .
H54A H 1.0204 0.4589 0.4046 0.123 Uiso 1 1 calc R . .
C55 C 1.1328(12) 0.4772(5) 0.3917(11) 0.090(5) Uani 1 1 d . . .
H55A H 1.1492 0.4954 0.4350 0.108 Uiso 1 1 calc R . .
C56 C 1.1844(10) 0.4720(4) 0.3478(9) 0.066(4) Uani 1 1 d . . .
H56A H 1.2369 0.4865 0.3609 0.079 Uiso 1 1 calc R . .
C61 C 1.2356(9) 0.4872(4) 0.1912(9) 0.057(3) Uani 1 1 d . . .
C62 C 1.1589(10) 0.5032(4) 0.1246(10) 0.074(4) Uani 1 1 d . . .
H62A H 1.1063 0.4890 0.0935 0.089 Uiso 1 1 calc R . .
C63 C 1.1607(17) 0.5403(6) 0.1046(13) 0.108(7) Uani 1 1 d . . .
H63A H 1.1095 0.5503 0.0581 0.130 Uiso 1 1 calc R . .
C64 C 1.2349(17) 0.5631(5) 0.1504(16) 0.106(7) Uani 1 1 d . . .
H64A H 1.2332 0.5883 0.1380 0.127 Uiso 1 1 calc R . .
C65 C 1.3095(14) 0.5475(4) 0.2133(14) 0.095(6) Uani 1 1 d . . .
H65A H 1.3621 0.5620 0.2426 0.113 Uiso 1 1 calc R . .
C66 C 1.3112(10) 0.5102(4) 0.2365(11) 0.072(4) Uani 1 1 d . . .
H66A H 1.3633 0.5005 0.2827 0.087 Uiso 1 1 calc R . .
C71 C 1.1748(9) 0.4447(4) -0.0229(8) 0.055(3) Uani 1 1 d . . .
C72 C 1.2406(10) 0.4719(4) -0.0149(9) 0.070(4) Uani 1 1 d . . .
H72A H 1.3024 0.4679 0.0233 0.084 Uiso 1 1 calc R . .
C73 C 1.2162(12) 0.5046(4) -0.0623(11) 0.085(5) Uani 1 1 d . . .
H73A H 1.2612 0.5225 -0.0541 0.102 Uiso 1 1 calc R . .
C74 C 1.1284(14) 0.5108(5) -0.1202(13) 0.098(6) Uani 1 1 d . . .
H74A H 1.1127 0.5331 -0.1510 0.118 Uiso 1 1 calc R . .
C75 C 1.0637(12) 0.4852(6) -0.1337(12) 0.102(6) Uani 1 1 d . . .
H75A H 1.0036 0.4893 -0.1758 0.122 Uiso 1 1 calc R . .
C76 C 1.0852(9) 0.4518(5) -0.0852(10) 0.082(5) Uani 1 1 d . . .
H76A H 1.0388 0.4344 -0.0949 0.099 Uiso 1 1 calc R . .
C81 C 1.1228(9) 0.3693(4) -0.0247(8) 0.056(3) Uani 1 1 d . . .
C82 C 1.0438(10) 0.3579(5) -0.0161(10) 0.075(4) Uani 1 1 d . . .
H82A H 1.0306 0.3677 0.0283 0.090 Uiso 1 1 calc R . .
C83 C 0.9857(12) 0.3323(6) -0.0732(13) 0.103(6) Uani 1 1 d . . .
H83A H 0.9332 0.3249 -0.0667 0.124 Uiso 1 1 calc R . .
C84 C 1.0019(12) 0.3176(6) -0.1382(12) 0.098(6) Uani 1 1 d . . .
H84A H 0.9605 0.3007 -0.1771 0.117 Uiso 1 1 calc R . .
C85 C 1.0816(14) 0.3278(6) -0.1465(12) 0.105(6) Uani 1 1 d . . .
H85A H 1.0952 0.3170 -0.1897 0.126 Uiso 1 1 calc R . .
C86 C 1.1409(12) 0.3543(5) -0.0903(10) 0.082(5) Uani 1 1 d . . .
H86A H 1.1931 0.3618 -0.0973 0.098 Uiso 1 1 calc R . .
C91 C 1.4892(8) 0.3971(3) -0.0030(8) 0.046(3) Uani 1 1 d . . .
C92 C 1.5743(9) 0.4004(4) -0.0058(9) 0.061(3) Uani 1 1 d . . .
H92A H 1.6226 0.3846 0.0280 0.074 Uiso 1 1 calc R . .
C93 C 1.5881(11) 0.4265(5) -0.0574(10) 0.075(4) Uani 1 1 d . . .
H93A H 1.6453 0.4279 -0.0594 0.090 Uiso 1 1 calc R . .
C94 C 1.5191(13) 0.4506(5) -0.1066(11) 0.082(5) Uani 1 1 d . . .
H94A H 1.5297 0.4687 -0.1407 0.098 Uiso 1 1 calc R . .
C95 C 1.4358(12) 0.4481(5) -0.1050(11) 0.089(5) Uani 1 1 d . . .
H95A H 1.3882 0.4642 -0.1385 0.106 Uiso 1 1 calc R . .
C96 C 1.4213(9) 0.4213(4) -0.0532(9) 0.064(4) Uani 1 1 d . . .
H96A H 1.3635 0.4198 -0.0525 0.077 Uiso 1 1 calc R . .
C101 C 1.4421(9) 0.3200(3) 0.0027(7) 0.053(3) Uani 1 1 d . . .
C102 C 1.3558(10) 0.3033(4) -0.0214(9) 0.066(4) Uani 1 1 d . . .
H10A H 1.3125 0.3139 -0.0050 0.079 Uiso 1 1 calc R . .
C103 C 1.3354(15) 0.2706(5) -0.0701(12) 0.100(6) Uani 1 1 d . . .
H10B H 1.2785 0.2589 -0.0855 0.120 Uiso 1 1 calc R . .
C104 C 1.4000(18) 0.2554(5) -0.0960(12) 0.110(7) Uani 1 1 d . . .
H10C H 1.3847 0.2344 -0.1317 0.132 Uiso 1 1 calc R . .
C105 C 1.4856(14) 0.2711(5) -0.0691(12) 0.100(6) Uani 1 1 d . . .
H10D H 1.5301 0.2599 -0.0832 0.120 Uiso 1 1 calc R . .
C106 C 1.5057(12) 0.3036(4) -0.0210(10) 0.076(4) Uani 1 1 d . . .
H10E H 1.5635 0.3146 -0.0042 0.091 Uiso 1 1 calc R . .
C111 C 1.7095(7) 0.3353(3) 0.3237(7) 0.044(3) Uani 1 1 d . . .
C112 C 1.7338(8) 0.3309(3) 0.4127(8) 0.051(3) Uani 1 1 d . . .
H11A H 1.6893 0.3232 0.4310 0.062 Uiso 1 1 calc R . .
C113 C 1.8236(10) 0.3378(5) 0.4745(10) 0.084(5) Uani 1 1 d . . .
H11B H 1.8391 0.3350 0.5340 0.101 Uiso 1 1 calc R . .
C114 C 1.8891(10) 0.3487(5) 0.4470(12) 0.086(5) Uani 1 1 d . . .
H11C H 1.9492 0.3539 0.4880 0.103 Uiso 1 1 calc R . .
C115 C 1.8664(9) 0.3522(4) 0.3594(10) 0.076(4) Uani 1 1 d . . .
H11D H 1.9122 0.3582 0.3413 0.092 Uiso 1 1 calc R . .
C116 C 1.7760(8) 0.3467(4) 0.2971(9) 0.057(3) Uani 1 1 d . . .
H11E H 1.7604 0.3508 0.2380 0.068 Uiso 1 1 calc R . .
C121 C 1.5881(8) 0.2804(3) 0.2078(7) 0.044(3) Uani 1 1 d . . .
C122 C 1.6624(12) 0.2670(4) 0.1940(11) 0.084(5) Uani 1 1 d . . .
H12B H 1.7157 0.2813 0.2097 0.100 Uiso 1 1 calc R . .
C123 C 1.6563(13) 0.2325(5) 0.1571(14) 0.102(6) Uani 1 1 d . . .
H12C H 1.7055 0.2233 0.1472 0.122 Uiso 1 1 calc R . .
C124 C 1.5786(14) 0.2117(4) 0.1350(11) 0.088(5) Uani 1 1 d . . .
H12D H 1.5750 0.1884 0.1097 0.105 Uiso 1 1 calc R . .
C125 C 1.5071(12) 0.2241(4) 0.1490(11) 0.083(5) Uani 1 1 d . . .
H12E H 1.4546 0.2093 0.1340 0.100 Uiso 1 1 calc R . .
C126 C 1.5116(10) 0.2592(3) 0.1862(9) 0.061(3) Uani 1 1 d . . .
H12F H 1.4620 0.2679 0.1960 0.073 Uiso 1 1 calc R . .
C131 C 1.4482(8) 0.3572(3) 0.4844(7) 0.046(3) Uani 1 1 d . . .
H13B H 1.5059 0.3705 0.5159 0.055 Uiso 1 1 calc R . .
H13E H 1.4300 0.3471 0.5280 0.055 Uiso 1 1 calc R . .
C132 C 1.1648(8) 0.4126(4) 0.1282(8) 0.056(3) Uani 1 1 d . . .
H13C H 1.1058 0.4253 0.0992 0.067 Uiso 1 1 calc R . .
H13F H 1.1523 0.3887 0.1476 0.067 Uiso 1 1 calc R . .
C133 C 1.5805(7) 0.3566(3) 0.1553(7) 0.043(3) Uani 1 1 d . . .
H13D H 1.6062 0.3809 0.1780 0.052 Uiso 1 1 calc R . .
H13G H 1.6197 0.3455 0.1309 0.052 Uiso 1 1 calc R . .
C200 C 1.007(4) 0.5817(15) 0.350(4) 0.16(2) Uiso 0.50 1 d PD . .
H20C H 0.9620 0.6004 0.3195 0.198 Uiso 0.50 1 calc PR . .
H20D H 1.0239 0.5834 0.4117 0.198 Uiso 0.50 1 calc PR . .
H20E H 0.9818 0.5575 0.3290 0.198 Uiso 0.50 1 calc PR . .
C201 C 0.5599(19) 0.6678(11) 0.290(2) 0.104(12) Uiso 0.50 1 d PD . .
H20A H 0.5632 0.6946 0.2978 0.124 Uiso 0.50 1 calc PR . .
H20B H 0.5785 0.6577 0.3485 0.124 Uiso 0.50 1 calc PR . .
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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pt P3 98.07(10) . . ?
P2 Pt S1 87.38(10) . . ?
P3 Pt S1 171.96(10) . . ?
P2 Pt S2 174.50(10) . . ?
P3 Pt S2 87.37(10) . . ?
S1 Pt S2 87.28(10) . . ?
P1 Cu1 P6 132.47(12) . . ?
P1 Cu1 S3 108.36(11) . . ?
P6 Cu1 S3 104.76(11) . . ?
P1 Cu1 S1 87.65(11) . . ?
P6 Cu1 S1 102.34(11) . . ?
S3 Cu1 S1 122.44(11) . . ?
P5 Cu2 P4 137.42(13) . . ?
P5 Cu2 S2 107.66(11) . . ?
P4 Cu2 S2 96.80(12) . . ?
P5 Cu2 S3 101.62(11) . . ?
P4 Cu2 S3 97.52(11) . . ?
S2 Cu2 S3 116.61(11) . . ?
O2 Cl1 O1 115.0(17) . . ?
O2 Cl1 O3 103.7(14) . . ?
O1 Cl1 O3 97.4(18) . . ?
O2 Cl1 O4 113.0(14) . . ?
O1 Cl1 O4 118.0(15) . . ?
O3 Cl1 O4 106.9(11) . . ?
C2 S1 Pt 104.0(4) . . ?
C2 S1 Cu1 105.2(4) . . ?
Pt S1 Cu1 82.72(10) . . ?
C1 S2 Pt 104.5(4) . . ?
C1 S2 Cu2 111.2(4) . . ?
Pt S2 Cu2 91.80(11) . . ?
Cu1 S3 Cu2 92.54(11) . . ?
Cu1 S3 H3A 133.7 . . ?
Cu2 S3 H3A 133.7 . . ?
C11 P1 C21 100.6(6) . . ?
C11 P1 C131 104.3(5) . . ?
C21 P1 C131 102.4(6) . . ?
C11 P1 Cu1 123.9(5) . . ?
C21 P1 Cu1 113.6(4) . . ?
C131 P1 Cu1 109.8(4) . . ?
C31 P2 C41 110.5(7) . . ?
C31 P2 C131 98.8(6) . . ?
C41 P2 C131 102.7(5) . . ?
C31 P2 Pt 112.8(5) . . ?
C41 P2 Pt 116.5(4) . . ?
C131 P2 Pt 113.8(4) . . ?
C61 P3 C132 107.0(6) . . ?
C61 P3 C51 99.1(6) . . ?
C132 P3 C51 104.1(6) . . ?
C61 P3 Pt 112.5(4) . . ?
C132 P3 Pt 114.6(4) . . ?
C51 P3 Pt 117.8(4) . . ?
C71 P4 C81 102.3(6) . . ?
C71 P4 C132 103.6(6) . . ?
C81 P4 C132 101.5(6) . . ?
C71 P4 Cu2 120.4(4) . . ?
C81 P4 Cu2 116.2(4) . . ?
C132 P4 Cu2 110.5(4) . . ?
C91 P5 C101 104.1(6) . . ?
C91 P5 C133 101.1(5) . . ?
C101 P5 C133 103.6(6) . . ?
C91 P5 Cu2 112.7(4) . . ?
C101 P5 Cu2 119.1(4) . . ?
C133 P5 Cu2 114.2(4) . . ?
C121 P6 C111 103.4(5) . . ?
C121 P6 C133 102.3(5) . . ?
C111 P6 C133 99.5(5) . . ?
C121 P6 Cu1 115.8(4) . . ?
C111 P6 Cu1 115.9(4) . . ?
C133 P6 Cu1 117.5(4) . . ?
C2 C1 C6 119.0(12) . . ?
C2 C1 S2 121.4(9) . . ?
C6 C1 S2 119.6(10) . . ?
C1 C2 C3 120.4(11) . . ?
C1 C2 S1 121.0(9) . . ?
C3 C2 S1 118.6(10) . . ?
C2 C3 C4 119.5(14) . . ?
C2 C3 H3B 120.3 . . ?
C4 C3 H3B 120.3 . . ?
C5 C4 C3 120.6(12) . . ?
C5 C4 C7 116.0(16) . . ?
C3 C4 C7 123.2(17) . . ?
C4 C5 C6 118.8(12) . . ?
C4 C5 H5A 120.6 . . ?
C6 C5 H5A 120.6 . . ?
C1 C6 C5 121.6(14) . . ?
C1 C6 H6A 119.2 . . ?
C5 C6 H6A 119.2 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C16 C11 C12 117.3(12) . . ?
C16 C11 P1 121.0(10) . . ?
C12 C11 P1 121.7(11) . . ?
C13 C12 C11 120.9(16) . . ?
C13 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C12 C13 C14 120.5(16) . . ?
C12 C13 H13A 119.7 . . ?
C14 C13 H13A 119.7 . . ?
C15 C14 C13 119.0(14) . . ?
C15 C14 H14A 120.5 . . ?
C13 C14 H14A 120.5 . . ?
C14 C15 C16 122.3(16) . . ?
C14 C15 H15A 118.9 . . ?
C16 C15 H15A 118.9 . . ?
C15 C16 C11 120.0(14) . . ?
C15 C16 H16A 120.0 . . ?
C11 C16 H16A 120.0 . . ?
C26 C21 C22 117.4(13) . . ?
C26 C21 P1 118.2(12) . . ?
C22 C21 P1 124.1(10) . . ?
C21 C22 C23 120.6(16) . . ?
C21 C22 H22A 119.7 . . ?
C23 C22 H22A 119.7 . . ?
C24 C23 C22 120(2) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C25 C24 C23 120.1(18) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 121(2) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
C21 C26 C25 121.4(19) . . ?
C21 C26 H26A 119.3 . . ?
C25 C26 H26A 119.3 . . ?
C36 C31 C32 116.0(14) . . ?
C36 C31 P2 120.5(11) . . ?
C32 C31 P2 122.7(11) . . ?
C31 C32 C33 121.8(17) . . ?
C31 C32 H32A 119.1 . . ?
C33 C32 H32A 119.1 . . ?
C34 C33 C32 118(2) . . ?
C34 C33 H33A 121.2 . . ?
C32 C33 H33A 121.2 . . ?
C35 C34 C33 120.9(18) . . ?
C35 C34 H34A 119.5 . . ?
C33 C34 H34A 119.5 . . ?
C34 C35 C36 119.6(17) . . ?
C34 C35 H35A 120.2 . . ?
C36 C35 H35A 120.2 . . ?
C31 C36 C35 123.1(15) . . ?
C31 C36 H36A 118.5 . . ?
C35 C36 H36A 118.5 . . ?
C46 C41 C42 121.3(15) . . ?
C46 C41 P2 118.7(10) . . ?
C42 C41 P2 120.0(13) . . ?
C43 C42 C41 117(2) . . ?
C43 C42 H42A 121.3 . . ?
C41 C42 H42A 121.3 . . ?
C44 C43 C42 121(2) . . ?
C44 C43 H43A 119.4 . . ?
C42 C43 H43A 119.4 . . ?
C43 C44 C45 120.7(18) . . ?
C43 C44 H44A 119.7 . . ?
C45 C44 H44A 119.7 . . ?
C44 C45 C46 118.0(19) . . ?
C44 C45 H45A 121.0 . . ?
C46 C45 H45A 121.0 . . ?
C41 C46 C45 120.7(16) . . ?
C41 C46 H46A 119.6 . . ?
C45 C46 H46A 119.6 . . ?
C52 C51 C56 118.5(12) . . ?
C52 C51 P3 123.6(11) . . ?
C56 C51 P3 117.9(10) . . ?
C53 C52 C51 122.3(15) . . ?
C53 C52 H52A 118.9 . . ?
C51 C52 H52A 118.9 . . ?
C52 C53 C54 117.1(15) . . ?
C52 C53 H53A 121.5 . . ?
C54 C53 H53A 121.5 . . ?
C53 C54 C55 121.7(13) . . ?
C53 C54 H54A 119.1 . . ?
C55 C54 H54A 119.1 . . ?
C56 C55 C54 119.8(17) . . ?
C56 C55 H55A 120.1 . . ?
C54 C55 H55A 120.1 . . ?
C55 C56 C51 120.6(15) . . ?
C55 C56 H56A 119.7 . . ?
C51 C56 H56A 119.7 . . ?
C62 C61 C66 117.3(13) . . ?
C62 C61 P3 122.0(12) . . ?
C66 C61 P3 120.4(10) . . ?
C63 C62 C61 119.8(18) . . ?
C63 C62 H62A 120.1 . . ?
C61 C62 H62A 120.1 . . ?
C64 C63 C62 122.8(18) . . ?
C64 C63 H63A 118.6 . . ?
C62 C63 H63A 118.6 . . ?
C65 C64 C63 117.3(17) . . ?
C65 C64 H64A 121.3 . . ?
C63 C64 H64A 121.3 . . ?
C64 C65 C66 122.0(18) . . ?
C64 C65 H65A 119.0 . . ?
C66 C65 H65A 119.0 . . ?
C61 C66 C65 120.6(16) . . ?
C61 C66 H66A 119.7 . . ?
C65 C66 H66A 119.7 . . ?
C76 C71 C72 115.6(13) . . ?
C76 C71 P4 123.6(11) . . ?
C72 C71 P4 120.8(10) . . ?
C73 C72 C71 121.6(14) . . ?
C73 C72 H72A 119.2 . . ?
C71 C72 H72A 119.2 . . ?
C74 C73 C72 120.8(16) . . ?
C74 C73 H73A 119.6 . . ?
C72 C73 H73A 119.6 . . ?
C75 C74 C73 120.2(16) . . ?
C75 C74 H74A 119.9 . . ?
C73 C74 H74A 119.9 . . ?
C74 C75 C76 120.8(15) . . ?
C74 C75 H75A 119.6 . . ?
C76 C75 H75A 119.6 . . ?
C71 C76 C75 120.8(16) . . ?
C71 C76 H76A 119.6 . . ?
C75 C76 H76A 119.6 . . ?
C86 C81 C82 118.9(14) . . ?
C86 C81 P4 115.4(11) . . ?
C82 C81 P4 125.7(11) . . ?
C83 C82 C81 119.8(16) . . ?
C83 C82 H82A 120.1 . . ?
C81 C82 H82A 120.1 . . ?
C84 C83 C82 122.1(17) . . ?
C84 C83 H83A 118.9 . . ?
C82 C83 H83A 118.9 . . ?
C83 C84 C85 119.0(16) . . ?
C83 C84 H84A 120.5 . . ?
C85 C84 H84A 120.5 . . ?
C84 C85 C86 120.0(17) . . ?
C84 C85 H85A 120.0 . . ?
C86 C85 H85A 120.0 . . ?
C81 C86 C85 120.2(16) . . ?
C81 C86 H86A 119.9 . . ?
C85 C86 H86A 119.9 . . ?
C96 C91 C92 117.0(11) . . ?
C96 C91 P5 118.8(9) . . ?
C92 C91 P5 124.3(9) . . ?
C93 C92 C91 120.8(13) . . ?
C93 C92 H92A 119.6 . . ?
C91 C92 H92A 119.6 . . ?
C92 C93 C94 121.0(13) . . ?
C92 C93 H93A 119.5 . . ?
C94 C93 H93A 119.5 . . ?
C95 C94 C93 119.4(14) . . ?
C95 C94 H94A 120.3 . . ?
C93 C94 H94A 120.3 . . ?
C94 C95 C96 119.6(14) . . ?
C94 C95 H95A 120.2 . . ?
C96 C95 H95A 120.2 . . ?
C91 C96 C95 122.1(13) . . ?
C91 C96 H96A 118.9 . . ?
C95 C96 H96A 118.9 . . ?
C106 C101 C102 119.5(13) . . ?
C106 C101 P5 123.3(11) . . ?
C102 C101 P5 117.2(10) . . ?
C103 C102 C101 119.2(16) . . ?
C103 C102 H10A 120.4 . . ?
C101 C102 H10A 120.4 . . ?
C102 C103 C104 119.9(18) . . ?
C102 C103 H10B 120.0 . . ?
C104 C103 H10B 120.0 . . ?
C105 C104 C103 120.4(16) . . ?
C105 C104 H10C 119.8 . . ?
C103 C104 H10C 119.8 . . ?
C104 C105 C106 119.5(18) . . ?
C104 C105 H10D 120.3 . . ?
C106 C105 H10D 120.3 . . ?
C101 C106 C105 121.4(16) . . ?
C101 C106 H10E 119.3 . . ?
C105 C106 H10E 119.3 . . ?
C116 C111 C112 119.2(11) . . ?
C116 C111 P6 123.8(9) . . ?
C112 C111 P6 116.9(9) . . ?
C113 C112 C111 120.9(12) . . ?
C113 C112 H11A 119.6 . . ?
C111 C112 H11A 119.6 . . ?
C114 C113 C112 119.3(15) . . ?
C114 C113 H11B 120.4 . . ?
C112 C113 H11B 120.4 . . ?
C115 C114 C113 120.2(14) . . ?
C115 C114 H11C 119.9 . . ?
C113 C114 H11C 119.9 . . ?
C114 C115 C116 121.0(13) . . ?
C114 C115 H11D 119.5 . . ?
C116 C115 H11D 119.5 . . ?
C111 C116 C115 119.4(12) . . ?
C111 C116 H11E 120.3 . . ?
C115 C116 H11E 120.3 . . ?
C126 C121 C122 119.8(12) . . ?
C126 C121 P6 118.6(9) . . ?
C122 C121 P6 121.5(10) . . ?
C123 C122 C121 119.3(16) . . ?
C123 C122 H12B 120.3 . . ?
C121 C122 H12B 120.3 . . ?
C124 C123 C122 120.0(16) . . ?
C124 C123 H12C 120.0 . . ?
C122 C123 H12C 120.0 . . ?
C125 C124 C123 121.2(15) . . ?
C125 C124 H12D 119.4 . . ?
C123 C124 H12D 119.4 . . ?
C124 C125 C126 119.8(15) . . ?
C124 C125 H12E 120.1 . . ?
C126 C125 H12E 120.1 . . ?
C121 C126 C125 119.8(14) . . ?
C121 C126 H12F 120.1 . . ?
C125 C126 H12F 120.1 . . ?
P1 C131 P2 119.4(6) . . ?
P1 C131 H13B 107.5 . . ?
P2 C131 H13B 107.5 . . ?
P1 C131 H13E 107.5 . . ?
P2 C131 H13E 107.5 . . ?
H13B C131 H13E 107.0 . . ?
P3 C132 P4 120.2(7) . . ?
P3 C132 H13C 107.3 . . ?
P4 C132 H13C 107.3 . . ?
P3 C132 H13F 107.3 . . ?
P4 C132 H13F 107.3 . . ?
H13C C132 H13F 106.9 . . ?
P5 C133 P6 116.9(6) . . ?
P5 C133 H13D 108.1 . . ?
P6 C133 H13D 108.1 . . ?
P5 C133 H13G 108.1 . . ?
P6 C133 H13G 108.1 . . ?
H13D C133 H13G 107.3 . . ?
O100 C200 H20C 109.5 . . ?
O100 C200 H20D 109.5 . . ?
H20C C200 H20D 109.5 . . ?
O100 C200 H20E 109.5 . . ?
H20C C200 H20E 109.5 . . ?
H20D C200 H20E 109.5 . . ?
Cl01 C201 Cl02 136(3) . . ?
Cl01 C201 H20A 103.1 . . ?
Cl02 C201 H20A 103.1 . . ?
Cl01 C201 H20B 103.1 . . ?
Cl02 C201 H20B 103.1 . . ?
H20A C201 H20B 105.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt P2 2.282(3) . ?
Pt P3 2.298(3) . ?
Pt S1 2.315(3) . ?
Pt S2 2.316(3) . ?
Cu1 P1 2.288(3) . ?
Cu1 P6 2.289(3) . ?
Cu1 S3 2.379(3) . ?
Cu1 S1 2.567(3) . ?
Cu2 P5 2.254(3) . ?
Cu2 P4 2.271(3) . ?
Cu2 S2 2.378(3) . ?
Cu2 S3 2.417(3) . ?
Cl1 O2 1.405(5) . ?
Cl1 O1 1.407(5) . ?
Cl1 O3 1.411(5) . ?
Cl1 O4 1.413(5) . ?
Cl01 C201 1.762(5) . ?
Cl02 C201 1.765(5) . ?
S1 C2 1.769(12) . ?
S2 C1 1.758(12) . ?
S3 H3A 1.2000 . ?
P1 C11 1.817(12) . ?
P1 C21 1.821(12) . ?
P1 C131 1.822(12) . ?
P2 C31 1.802(14) . ?
P2 C41 1.817(12) . ?
P2 C131 1.850(11) . ?
P3 C61 1.818(13) . ?
P3 C132 1.824(13) . ?
P3 C51 1.833(12) . ?
P4 C71 1.807(12) . ?
P4 C81 1.827(13) . ?
P4 C132 1.836(12) . ?
P5 C91 1.823(12) . ?
P5 C101 1.833(12) . ?
P5 C133 1.850(11) . ?
P6 C121 1.827(11) . ?
P6 C111 1.828(11) . ?
P6 C133 1.852(11) . ?
O100 C200 1.421(5) . ?
C1 C2 1.367(17) . ?
C1 C6 1.384(16) . ?
C2 C3 1.389(17) . ?
C3 C4 1.402(19) . ?
C3 H3B 0.9300 . ?
C4 C5 1.36(2) . ?
C4 C7 1.504(5) . ?
C5 C6 1.39(2) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C11 C16 1.380(18) . ?
C11 C12 1.403(19) . ?
C12 C13 1.36(2) . ?
C12 H12A 0.9300 . ?
C13 C14 1.37(2) . ?
C13 H13A 0.9300 . ?
C14 C15 1.33(2) . ?
C14 H14A 0.9300 . ?
C15 C16 1.371(18) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C21 C26 1.381(18) . ?
C21 C22 1.383(19) . ?
C22 C23 1.39(2) . ?
C22 H22A 0.9300 . ?
C23 C24 1.38(3) . ?
C23 H23A 0.9300 . ?
C24 C25 1.32(3) . ?
C24 H24A 0.9300 . ?
C25 C26 1.39(2) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C31 C36 1.33(2) . ?
C31 C32 1.37(2) . ?
C32 C33 1.42(3) . ?
C32 H32A 0.9300 . ?
C33 C34 1.36(3) . ?
C33 H33A 0.9300 . ?
C34 C35 1.31(2) . ?
C34 H34A 0.9300 . ?
C35 C36 1.406(19) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C41 C46 1.333(19) . ?
C41 C42 1.39(2) . ?
C42 C43 1.39(3) . ?
C42 H42A 0.9300 . ?
C43 C44 1.35(3) . ?
C43 H43A 0.9300 . ?
C44 C45 1.37(3) . ?
C44 H44A 0.9300 . ?
C45 C46 1.413(19) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C51 C52 1.379(17) . ?
C51 C56 1.389(19) . ?
C52 C53 1.368(18) . ?
C52 H52A 0.9300 . ?
C53 C54 1.37(3) . ?
C53 H53A 0.9300 . ?
C54 C55 1.39(3) . ?
C54 H54A 0.9300 . ?
C55 C56 1.336(18) . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9300 . ?
C61 C62 1.383(18) . ?
C61 C66 1.389(19) . ?
C62 C63 1.38(2) . ?
C62 H62A 0.9300 . ?
C63 C64 1.37(3) . ?
C63 H63A 0.9300 . ?
C64 C65 1.33(3) . ?
C64 H64A 0.9300 . ?
C65 C66 1.39(2) . ?
C65 H65A 0.9300 . ?
C66 H66A 0.9300 . ?
C71 C76 1.389(18) . ?
C71 C72 1.400(19) . ?
C72 C73 1.380(19) . ?
C72 H72A 0.9300 . ?
C73 C74 1.34(2) . ?
C73 H73A 0.9300 . ?
C74 C75 1.33(2) . ?
C74 H74A 0.9300 . ?
C75 C76 1.41(2) . ?
C75 H75A 0.9300 . ?
C76 H76A 0.9300 . ?
C81 C86 1.37(2) . ?
C81 C82 1.390(18) . ?
C82 C83 1.37(2) . ?
C82 H82A 0.9300 . ?
C83 C84 1.34(2) . ?
C83 H83A 0.9300 . ?
C84 C85 1.39(2) . ?
C84 H84A 0.9300 . ?
C85 C86 1.39(2) . ?
C85 H85A 0.9300 . ?
C86 H86A 0.9300 . ?
C91 C96 1.366(17) . ?
C91 C92 1.385(16) . ?
C92 C93 1.359(18) . ?
C92 H92A 0.9300 . ?
C93 C94 1.37(2) . ?
C93 H93A 0.9300 . ?
C94 C95 1.35(2) . ?
C94 H94A 0.9300 . ?
C95 C96 1.384(19) . ?
C95 H95A 0.9300 . ?
C96 H96A 0.9300 . ?
C101 C106 1.374(19) . ?
C101 C102 1.393(18) . ?
C102 C103 1.39(2) . ?
C102 H10A 0.9300 . ?
C103 C104 1.39(3) . ?
C103 H10B 0.9300 . ?
C104 C105 1.36(3) . ?
C104 H10C 0.9300 . ?
C105 C106 1.38(2) . ?
C105 H10D 0.9300 . ?
C106 H10E 0.9300 . ?
C111 C116 1.381(16) . ?
C111 C112 1.389(16) . ?
C112 C113 1.387(18) . ?
C112 H11A 0.9300 . ?
C113 C114 1.37(2) . ?
C113 H11B 0.9300 . ?
C114 C115 1.37(2) . ?
C114 H11C 0.9300 . ?
C115 C116 1.389(18) . ?
C115 H11D 0.9300 . ?
C116 H11E 0.9300 . ?
C121 C126 1.352(17) . ?
C121 C122 1.389(18) . ?
C122 C123 1.37(2) . ?
C122 H12B 0.9300 . ?
C123 C124 1.36(2) . ?
C123 H12C 0.9300 . ?
C124 C125 1.34(2) . ?
C124 H12D 0.9300 . ?
C125 C126 1.397(19) . ?
C125 H12E 0.9300 . ?
C126 H12F 0.9300 . ?
C131 H13B 0.9700 . ?
C131 H13E 0.9700 . ?
C132 H13C 0.9700 . ?
C132 H13F 0.9700 . ?
C133 H13D 0.9700 . ?
C133 H13G 0.9700 . ?
C200 H20C 0.9600 . ?
C200 H20D 0.9600 . ?
C200 H20E 0.9600 . ?
C201 H20A 0.9700 . ?
C201 H20B 0.9700 . ?
