# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex3_2DM
_database_code_depnum_ccdc_archive 'CCDC 1450476'
_audit_update_record             
;
2016-01-27 deposited with the CCDC.
2016-03-29 downloaded from the CCDC.
;

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C98 H94 Cl4 F12 N2 P10 Pt3 '
_chemical_formula_moiety         'C98 H94 Cl4 F12 N2 P10 Pt3 '
_chemical_formula_weight         2564.63
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z

#------------------------------------------------------------------------------

_cell_length_a                   13.328(4)
_cell_length_b                   14.042(5)
_cell_length_c                   15.350(5)
_cell_angle_alpha                107.847(2)
_cell_angle_beta                 114.560(5)
_cell_angle_gamma                94.641(3)
_cell_volume                     2414.0(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6560
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.4
_cell_measurement_temperature    153(2)

#------------------------------------------------------------------------------

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256.00
_exptl_absorpt_coefficient_mu    4.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_T_max  0.954

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            19548
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_theta_max         27.42
_diffrn_measured_fraction_theta_max 0.951
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.945
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             10465
_reflns_number_gt                7783
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1447
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         10465
_refine_ls_number_parameters     584
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0548P)²+3.9881P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.10
_refine_diff_density_min         -1.83
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.703 8.390
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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(1) Pt 0.15140(3) 0.19183(2) 0.12116(2) 0.02689(11) Uani 1.00 1 d . . .
Pt(2) Pt 0.0000 0.0000 0.0000 0.02354(12) Uani 1.00 2 d S . .
Cl(1) Cl 0.2614(4) -0.2018(4) -0.4702(4) 0.1215(18) Uani 1.00 1 d . . .
Cl(2) Cl 0.2202(3) -0.1775(3) -0.2962(2) 0.0833(11) Uani 1.00 1 d . . .
P(1) P -0.02436(18) 0.23570(16) 0.07146(17) 0.0265(4) Uani 1.00 1 d . . .
P(2) P 0.15570(19) 0.18258(17) 0.28112(17) 0.0295(4) Uani 1.00 1 d . . .
P(3) P -0.26627(18) -0.11860(16) -0.05382(17) 0.0270(4) Uani 1.00 1 d . . .
P(4) P -0.07057(18) 0.04918(16) 0.11138(17) 0.0269(4) Uani 1.00 1 d . . .
P(5) P 0.1313(2) 0.1510(2) -0.3294(2) 0.0506(7) Uani 1.00 1 d . . .
F(1) F 0.1419(8) 0.1046(8) -0.4309(6) 0.113(3) Uani 1.00 1 d . . .
F(2) F 0.2554(6) 0.1417(7) -0.2648(6) 0.103(3) Uani 1.00 1 d . . .
F(3) F 0.0814(9) 0.0415(6) -0.3415(7) 0.125(3) Uani 1.00 1 d . . .
F(4) F 0.1202(5) 0.1962(5) -0.2254(4) 0.0678(19) Uani 1.00 1 d . . .
F(5) F 0.0088(7) 0.1665(9) -0.3903(6) 0.125(4) Uani 1.00 1 d . . .
F(6) F 0.1759(10) 0.2630(8) -0.3172(10) 0.143(4) Uani 1.00 1 d . . .
N(1) N 0.3155(6) 0.4074(5) 0.1939(6) 0.0388(17) Uani 1.00 1 d . . .
C(1) C 0.2512(6) 0.3308(6) 0.1724(6) 0.0289(17) Uani 1.00 1 d . . .
C(2) C -0.1166(6) 0.1679(6) 0.1082(6) 0.0283(17) Uani 1.00 1 d . . .
C(3) C -0.1923(6) -0.0436(6) 0.0867(6) 0.0278(17) Uani 1.00 1 d . . .
C(4) C 0.0333(7) 0.0802(7) 0.2462(6) 0.036(2) Uani 1.00 1 d . . .
C(5) C 0.3939(8) 0.4907(7) 0.2157(9) 0.049(2) Uani 1.00 1 d . . .
C(6) C 0.3750(11) 0.5383(8) 0.1441(11) 0.065(3) Uani 1.00 1 d . . .
C(7) C 0.4606(15) 0.6193(10) 0.1711(18) 0.116(8) Uani 1.00 1 d . . .
C(8) C 0.5565(18) 0.6515(11) 0.250(2) 0.123(9) Uani 1.00 1 d . . .
C(9) C 0.5793(12) 0.6070(13) 0.3273(13) 0.110(7) Uani 1.00 1 d . . .
C(10) C 0.4980(10) 0.5230(10) 0.3078(10) 0.074(4) Uani 1.00 1 d . . .
C(11) C 0.2641(11) 0.4994(11) 0.0449(12) 0.084(4) Uani 1.00 1 d . . .
C(12) C 0.5179(11) 0.4688(15) 0.3816(10) 0.122(7) Uani 1.00 1 d . . .
C(13) C -0.1106(6) 0.2117(6) -0.0667(6) 0.0264(17) Uani 1.00 1 d . . .
C(14) C -0.2181(7) 0.2312(7) -0.1031(7) 0.038(2) Uani 1.00 1 d . . .
C(15) C -0.2787(8) 0.2218(7) -0.2047(7) 0.043(2) Uani 1.00 1 d . . .
C(16) C -0.2305(8) 0.1931(7) -0.2710(7) 0.042(2) Uani 1.00 1 d . . .
C(17) C -0.1244(7) 0.1747(6) -0.2348(6) 0.035(2) Uani 1.00 1 d . . .
C(18) C -0.0630(7) 0.1839(6) -0.1320(6) 0.0307(18) Uani 1.00 1 d . . .
C(19) C -0.0287(7) 0.3725(6) 0.1280(6) 0.0324(19) Uani 1.00 1 d . . .
C(20) C 0.0348(7) 0.4440(6) 0.1138(7) 0.039(2) Uani 1.00 1 d . . .
C(21) C 0.0369(8) 0.5475(7) 0.1521(8) 0.045(2) Uani 1.00 1 d . . .
C(22) C -0.0236(9) 0.5809(8) 0.2052(9) 0.058(2) Uani 1.00 1 d . . .
C(23) C -0.0903(10) 0.5077(8) 0.2168(8) 0.054(2) Uani 1.00 1 d . . .
C(24) C -0.0913(8) 0.4047(7) 0.1793(7) 0.041(2) Uani 1.00 1 d . . .
C(25) C -0.3494(6) -0.0341(5) -0.1066(6) 0.0264(16) Uani 1.00 1 d . . .
C(26) C -0.3693(8) -0.0376(7) -0.2019(8) 0.045(2) Uani 1.00 1 d . . .
C(27) C -0.4490(9) 0.0113(8) -0.2536(8) 0.053(2) Uani 1.00 1 d . . .
C(28) C -0.5030(8) 0.0677(8) -0.2057(8) 0.050(2) Uani 1.00 1 d . . .
C(29) C -0.4841(8) 0.0736(7) -0.1095(8) 0.046(2) Uani 1.00 1 d . . .
C(30) C -0.4077(7) 0.0232(6) -0.0597(7) 0.036(2) Uani 1.00 1 d . . .
C(31) C -0.3810(7) -0.2125(6) -0.0668(6) 0.0306(18) Uani 1.00 1 d . . .
C(32) C -0.3576(7) -0.2639(6) 0.0029(7) 0.036(2) Uani 1.00 1 d . . .
C(33) C -0.4435(8) -0.3377(7) -0.0094(8) 0.048(2) Uani 1.00 1 d . . .
C(34) C -0.5509(8) -0.3636(8) -0.0908(9) 0.053(2) Uani 1.00 1 d . . .
C(35) C -0.5743(8) -0.3161(8) -0.1592(9) 0.056(2) Uani 1.00 1 d . . .
C(36) C -0.4907(8) -0.2407(8) -0.1490(8) 0.047(2) Uani 1.00 1 d . . .
C(37) C 0.1391(7) 0.2982(6) 0.3667(6) 0.0326(18) Uani 1.00 1 d . . .
C(38) C 0.1649(8) 0.3949(7) 0.3625(8) 0.046(2) Uani 1.00 1 d . . .
C(39) C 0.1610(9) 0.4832(8) 0.4324(8) 0.055(2) Uani 1.00 1 d . . .
C(40) C 0.1291(9) 0.4770(9) 0.5061(9) 0.059(3) Uani 1.00 1 d . . .
C(41) C 0.1037(10) 0.3826(8) 0.5113(8) 0.056(2) Uani 1.00 1 d . . .
C(42) C 0.1090(8) 0.2944(7) 0.4430(7) 0.045(2) Uani 1.00 1 d . . .
C(43) C 0.2749(7) 0.1584(7) 0.3814(6) 0.037(2) Uani 1.00 1 d . . .
C(44) C 0.3801(7) 0.2180(7) 0.4174(8) 0.047(2) Uani 1.00 1 d . . .
C(45) C 0.4760(9) 0.2062(9) 0.4954(8) 0.059(3) Uani 1.00 1 d . . .
C(46) C 0.4629(8) 0.1311(8) 0.5341(7) 0.049(2) Uani 1.00 1 d . . .
C(47) C 0.3584(9) 0.0745(8) 0.5012(7) 0.049(2) Uani 1.00 1 d . . .
C(48) C 0.2610(8) 0.0858(7) 0.4227(7) 0.040(2) Uani 1.00 1 d . . .
C(49) C 0.1991(13) -0.1404(13) -0.3997(11) 0.089(4) Uani 1.00 1 d . . .
H(1) H -0.1073 0.2111 0.1769 0.034 Uiso 1.00 1 c R . .
H(2) H -0.1975 0.1520 0.0568 0.034 Uiso 1.00 1 c R . .
H(3) H -0.2435 -0.0076 0.1087 0.033 Uiso 1.00 1 c R . .
H(4) H -0.1669 -0.0896 0.1250 0.033 Uiso 1.00 1 c R . .
H(5) H 0.0592 0.0180 0.2548 0.043 Uiso 1.00 1 c R . .
H(6) H -0.0018 0.1044 0.2919 0.043 Uiso 1.00 1 c R . .
H(7) H 0.4464 0.6550 0.1253 0.140 Uiso 1.00 1 c R . .
H(8) H 0.6129 0.7046 0.2592 0.148 Uiso 1.00 1 c R . .
H(9) H 0.6482 0.6340 0.3903 0.132 Uiso 1.00 1 c R . .
H(10) H 0.2718 0.4453 -0.0086 0.100 Uiso 1.00 1 c R . .
H(11) H 0.2450 0.5564 0.0220 0.100 Uiso 1.00 1 c R . .
H(12) H 0.2035 0.4711 0.0569 0.100 Uiso 1.00 1 c R . .
H(13) H 0.4904 0.5012 0.4310 0.146 Uiso 1.00 1 c R . .
H(14) H 0.5993 0.4735 0.4190 0.146 Uiso 1.00 1 c R . .
H(15) H 0.4768 0.3961 0.3431 0.146 Uiso 1.00 1 c R . .
H(16) H -0.2504 0.2514 -0.0575 0.046 Uiso 1.00 1 c R . .
H(17) H -0.3524 0.2346 -0.2292 0.052 Uiso 1.00 1 c R . .
H(18) H -0.2712 0.1864 -0.3410 0.050 Uiso 1.00 1 c R . .
H(19) H -0.0918 0.1555 -0.2802 0.043 Uiso 1.00 1 c R . .
H(20) H 0.0107 0.1710 -0.1078 0.037 Uiso 1.00 1 c R . .
H(21) H 0.0770 0.4218 0.0776 0.047 Uiso 1.00 1 c R . .
H(22) H 0.0803 0.5960 0.1417 0.054 Uiso 1.00 1 c R . .
H(23) H -0.0201 0.6522 0.2334 0.070 Uiso 1.00 1 c R . .
H(24) H -0.1350 0.5292 0.2505 0.065 Uiso 1.00 1 c R . .
H(25) H -0.1351 0.3557 0.1889 0.049 Uiso 1.00 1 c R . .
H(26) H -0.3289 -0.0737 -0.2341 0.053 Uiso 1.00 1 c R . .
H(27) H -0.4651 0.0051 -0.3218 0.063 Uiso 1.00 1 c R . .
H(28) H -0.5542 0.1031 -0.2396 0.060 Uiso 1.00 1 c R . .
H(29) H -0.5230 0.1119 -0.0770 0.055 Uiso 1.00 1 c R . .
H(30) H -0.3945 0.0274 0.0073 0.043 Uiso 1.00 1 c R . .
H(31) H -0.2832 -0.2479 0.0582 0.043 Uiso 1.00 1 c R . .
H(32) H -0.4279 -0.3706 0.0388 0.057 Uiso 1.00 1 c R . .
H(33) H -0.6088 -0.4149 -0.0991 0.064 Uiso 1.00 1 c R . .
H(34) H -0.6488 -0.3344 -0.2150 0.068 Uiso 1.00 1 c R . .
H(35) H -0.5085 -0.2085 -0.1980 0.056 Uiso 1.00 1 c R . .
H(36) H 0.1854 0.4002 0.3115 0.056 Uiso 1.00 1 c R . .
H(37) H 0.1803 0.5484 0.4296 0.066 Uiso 1.00 1 c R . .
H(38) H 0.1249 0.5374 0.5526 0.071 Uiso 1.00 1 c R . .
H(39) H 0.0824 0.3779 0.5620 0.067 Uiso 1.00 1 c R . .
H(40) H 0.0917 0.2299 0.4479 0.054 Uiso 1.00 1 c R . .
H(41) H 0.3888 0.2681 0.3896 0.056 Uiso 1.00 1 c R . .
H(42) H 0.5489 0.2491 0.5215 0.071 Uiso 1.00 1 c R . .
H(43) H 0.5278 0.1196 0.5837 0.059 Uiso 1.00 1 c R . .
H(44) H 0.3498 0.0262 0.5310 0.059 Uiso 1.00 1 c R . .
H(45) H 0.1877 0.0447 0.3988 0.048 Uiso 1.00 1 c R . .
H(46) H 0.1165 -0.1550 -0.4454 0.107 Uiso 1.00 1 c R . .
H(47) H 0.2303 -0.0651 -0.3730 0.107 Uiso 1.00 1 c R . .



#==============================================================================

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR97
_computing_structure_refinement  SHELXL
_computing_publication_material  'CrystalStructure 3.8'
_computing_molecular_graphics    'Mercury 3.0'

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt(1) Pt(2) 2.7779(2) yes . .
Pt(1) P(1) 2.342(2) yes . .
Pt(1) P(3) 2.321(2) yes . 2_555
Pt(1) P(2) 2.476(2) yes . .
Pt(1) C(1) 1.991(8) yes . .
Pt(2) P(4) 2.237(2) yes . .
Pt(2) P(4) 2.237(2) yes . 2_555
Cl(1) C(49) 1.70(2) yes . .
Cl(2) C(49) 1.74(2) yes . .
P(1) C(2) 1.858(11) yes . .
P(1) C(13) 1.845(8) yes . .
P(1) C(19) 1.867(9) yes . .
P(4) C(2) 1.830(9) yes . .
P(4) C(3) 1.821(9) yes . .
P(4) C(4) 1.833(8) yes . .
P(3) C(3) 1.845(7) yes . .
P(3) C(25) 1.830(9) yes . .
P(3) C(31) 1.837(10) yes . .
P(2) C(4) 1.854(10) yes . .
P(2) C(37) 1.845(9) yes . .
P(2) C(43) 1.839(9) yes . .
P(5) F(1) 1.565(12) yes . .
P(5) F(2) 1.577(8) yes . .
P(5) F(3) 1.549(11) yes . .
P(5) F(4) 1.601(8) yes . .
P(5) F(5) 1.582(10) yes . .
P(5) F(6) 1.562(12) yes . .
N(1) C(1) 1.183(12) yes . .
N(1) C(5) 1.358(13) yes . .
C(5) C(6) 1.40(2) yes . .
C(5) C(10) 1.415(14) yes . .
C(6) C(7) 1.37(2) yes . .
C(6) C(11) 1.514(17) yes . .
C(7) C(8) 1.26(2) yes . .
C(8) C(9) 1.43(3) yes . .
C(9) C(10) 1.40(2) yes . .
C(10) C(12) 1.50(2) yes . .
C(13) C(14) 1.391(13) yes . .
C(13) C(18) 1.374(15) yes . .
C(14) C(15) 1.383(14) yes . .
C(15) C(16) 1.395(18) yes . .
C(16) C(17) 1.366(14) yes . .
C(17) C(18) 1.400(13) yes . .
C(19) C(20) 1.386(16) yes . .
C(19) C(24) 1.381(17) yes . .
C(20) C(21) 1.383(13) yes . .
C(21) C(22) 1.38(2) yes . .
C(22) C(23) 1.41(2) yes . .
C(23) C(24) 1.380(14) yes . .
C(25) C(26) 1.358(16) yes . .
C(25) C(30) 1.407(14) yes . .
C(26) C(27) 1.408(16) yes . .
C(27) C(28) 1.364(18) yes . .
C(28) C(29) 1.365(19) yes . .
C(29) C(30) 1.386(15) yes . .
C(31) C(32) 1.412(16) yes . .
C(31) C(36) 1.398(11) yes . .
C(32) C(33) 1.389(16) yes . .
C(33) C(34) 1.376(13) yes . .
C(34) C(35) 1.35(2) yes . .
C(35) C(36) 1.396(17) yes . .
C(37) C(38) 1.401(15) yes . .
C(37) C(42) 1.400(18) yes . .
C(38) C(39) 1.390(15) yes . .
C(39) C(40) 1.39(2) yes . .
C(40) C(41) 1.38(2) yes . .
C(41) C(42) 1.385(16) yes . .
C(43) C(44) 1.362(13) yes . .
C(43) C(48) 1.392(17) yes . .
C(44) C(45) 1.407(15) yes . .
C(45) C(46) 1.39(2) yes . .
C(46) C(47) 1.349(15) yes . .
C(47) C(48) 1.419(14) yes . .
C(2) H(1) 0.990 no . .
C(2) H(2) 0.990 no . .
C(3) H(3) 0.990 no . .
C(3) H(4) 0.990 no . .
C(4) H(5) 0.990 no . .
C(4) H(6) 0.990 no . .
C(7) H(7) 0.950 no . .
C(8) H(8) 0.950 no . .
C(9) H(9) 0.950 no . .
C(11) H(10) 0.980 no . .
C(11) H(11) 0.980 no . .
C(11) H(12) 0.980 no . .
C(12) H(13) 0.980 no . .
C(12) H(14) 0.980 no . .
C(12) H(15) 0.980 no . .
C(14) H(16) 0.950 no . .
C(15) H(17) 0.950 no . .
C(16) H(18) 0.950 no . .
C(17) H(19) 0.950 no . .
C(18) H(20) 0.950 no . .
C(20) H(21) 0.950 no . .
C(21) H(22) 0.950 no . .
C(22) H(23) 0.950 no . .
C(23) H(24) 0.950 no . .
C(24) H(25) 0.950 no . .
C(26) H(26) 0.950 no . .
C(27) H(27) 0.950 no . .
C(28) H(28) 0.950 no . .
C(29) H(29) 0.950 no . .
C(30) H(30) 0.950 no . .
C(32) H(31) 0.950 no . .
C(33) H(32) 0.950 no . .
C(34) H(33) 0.950 no . .
C(35) H(34) 0.950 no . .
C(36) H(35) 0.950 no . .
C(38) H(36) 0.950 no . .
C(39) H(37) 0.950 no . .
C(40) H(38) 0.950 no . .
C(41) H(39) 0.950 no . .
C(42) H(40) 0.950 no . .
C(44) H(41) 0.950 no . .
C(45) H(42) 0.950 no . .
C(46) H(43) 0.950 no . .
C(47) H(44) 0.950 no . .
C(48) H(45) 0.950 no . .
C(49) H(46) 0.990 no . .
C(49) H(47) 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Pt(2) Pt(1) P(1) 78.05(4) yes . . .
Pt(2) Pt(1) P(3) 84.25(4) yes . . 2_555
Pt(2) Pt(1) P(2) 92.37(4) yes . . .
Pt(2) Pt(1) C(1) 165.1(2) yes . . .
P(1) Pt(1) P(3) 141.74(8) yes . . 2_555
P(1) Pt(1) P(2) 91.98(9) yes . . .
P(1) Pt(1) C(1) 98.8(2) yes . . .
P(3) Pt(1) P(2) 122.66(8) yes 2_555 . .
P(3) Pt(1) C(1) 89.7(2) yes 2_555 . .
P(2) Pt(1) C(1) 102.4(3) yes . . .
Pt(1) Pt(2) Pt(1) 180.0000 yes . . 2_555
Pt(1) Pt(2) P(4) 83.32(4) yes . . .
Pt(1) Pt(2) P(4) 96.68(4) yes . . 2_555
Pt(1) Pt(2) P(4) 96.68(4) yes 2_555 . .
Pt(1) Pt(2) P(4) 83.32(4) yes 2_555 . 2_555
P(4) Pt(2) P(4) 180.00(11) yes . . 2_555
Pt(1) P(1) C(2) 111.2(2) yes . . .
Pt(1) P(1) C(13) 117.4(3) yes . . .
Pt(1) P(1) C(19) 119.3(2) yes . . .
C(2) P(1) C(13) 106.3(3) yes . . .
C(2) P(1) C(19) 101.7(4) yes . . .
C(13) P(1) C(19) 99.1(4) yes . . .
Pt(2) P(4) C(2) 109.4(3) yes . . .
Pt(2) P(4) C(3) 115.2(2) yes . . .
Pt(2) P(4) C(4) 113.8(3) yes . . .
C(2) P(4) C(3) 106.7(4) yes . . .
C(2) P(4) C(4) 105.3(4) yes . . .
C(3) P(4) C(4) 105.7(4) yes . . .
Pt(1) P(3) C(3) 114.7(3) yes 2_555 . .
Pt(1) P(3) C(25) 120.6(3) yes 2_555 . .
Pt(1) P(3) C(31) 114.3(3) yes 2_555 . .
C(3) P(3) C(25) 103.5(3) yes . . .
C(3) P(3) C(31) 102.0(4) yes . . .
C(25) P(3) C(31) 99.3(4) yes . . .
Pt(1) P(2) C(4) 109.2(3) yes . . .
Pt(1) P(2) C(37) 116.2(3) yes . . .
Pt(1) P(2) C(43) 124.7(4) yes . . .
C(4) P(2) C(37) 103.5(4) yes . . .
C(4) P(2) C(43) 103.0(4) yes . . .
C(37) P(2) C(43) 97.6(4) yes . . .
F(1) P(5) F(2) 89.8(5) yes . . .
F(1) P(5) F(3) 90.3(6) yes . . .
F(1) P(5) F(4) 178.9(6) yes . . .
F(1) P(5) F(5) 92.1(5) yes . . .
F(1) P(5) F(6) 91.3(7) yes . . .
F(2) P(5) F(3) 90.5(6) yes . . .
F(2) P(5) F(4) 89.9(4) yes . . .
F(2) P(5) F(5) 177.0(5) yes . . .
F(2) P(5) F(6) 92.0(6) yes . . .
F(3) P(5) F(4) 88.6(6) yes . . .
F(3) P(5) F(5) 91.9(6) yes . . .
F(3) P(5) F(6) 177.0(8) yes . . .
F(4) P(5) F(5) 88.3(4) yes . . .
F(4) P(5) F(6) 89.8(7) yes . . .
F(5) P(5) F(6) 85.6(6) yes . . .
C(1) N(1) C(5) 175.5(11) yes . . .
Pt(1) C(1) N(1) 171.4(9) yes . . .
P(1) C(2) P(4) 105.8(5) yes . . .
P(4) C(3) P(3) 106.5(5) yes . . .
P(4) C(4) P(2) 108.5(6) yes . . .
N(1) C(5) C(6) 120.1(8) yes . . .
N(1) C(5) C(10) 118.7(12) yes . . .
C(6) C(5) C(10) 121.0(11) yes . . .
C(5) C(6) C(7) 116.0(13) yes . . .
C(5) C(6) C(11) 119.4(12) yes . . .
C(7) C(6) C(11) 124.6(17) yes . . .
C(6) C(7) C(8) 127(2) yes . . .
C(7) C(8) C(9) 119(2) yes . . .
C(8) C(9) C(10) 118.8(13) yes . . .
C(5) C(10) C(9) 117.8(15) yes . . .
C(5) C(10) C(12) 120.1(12) yes . . .
C(9) C(10) C(12) 122.1(11) yes . . .
P(1) C(13) C(14) 120.9(8) yes . . .
P(1) C(13) C(18) 119.1(6) yes . . .
C(14) C(13) C(18) 119.7(8) yes . . .
C(13) C(14) C(15) 120.9(10) yes . . .
C(14) C(15) C(16) 119.3(9) yes . . .
C(15) C(16) C(17) 119.7(9) yes . . .
C(16) C(17) C(18) 121.1(10) yes . . .
C(13) C(18) C(17) 119.3(8) yes . . .
P(1) C(19) C(20) 115.5(8) yes . . .
P(1) C(19) C(24) 124.7(8) yes . . .
C(20) C(19) C(24) 119.9(8) yes . . .
C(19) C(20) C(21) 120.2(11) yes . . .
C(20) C(21) C(22) 120.6(11) yes . . .
C(21) C(22) C(23) 118.9(10) yes . . .
C(22) C(23) C(24) 120.2(13) yes . . .
C(19) C(24) C(23) 120.2(11) yes . . .
P(3) C(25) C(26) 118.8(7) yes . . .
P(3) C(25) C(30) 122.6(8) yes . . .
C(26) C(25) C(30) 118.0(8) yes . . .
C(25) C(26) C(27) 120.9(11) yes . . .
C(26) C(27) C(28) 119.9(11) yes . . .
C(27) C(28) C(29) 120.6(11) yes . . .
C(28) C(29) C(30) 119.5(11) yes . . .
C(25) C(30) C(29) 121.2(10) yes . . .
P(3) C(31) C(32) 120.1(5) yes . . .
P(3) C(31) C(36) 121.7(9) yes . . .
C(32) C(31) C(36) 118.1(9) yes . . .
C(31) C(32) C(33) 120.0(8) yes . . .
C(32) C(33) C(34) 120.6(12) yes . . .
C(33) C(34) C(35) 120.1(11) yes . . .
C(34) C(35) C(36) 121.1(9) yes . . .
C(31) C(36) C(35) 120.1(11) yes . . .
P(2) C(37) C(38) 120.6(9) yes . . .
P(2) C(37) C(42) 121.7(7) yes . . .
C(38) C(37) C(42) 117.5(9) yes . . .
C(37) C(38) C(39) 120.6(12) yes . . .
C(38) C(39) C(40) 120.7(12) yes . . .
C(39) C(40) C(41) 119.4(11) yes . . .
C(40) C(41) C(42) 120.2(14) yes . . .
C(37) C(42) C(41) 121.5(11) yes . . .
P(2) C(43) C(44) 116.7(9) yes . . .
P(2) C(43) C(48) 123.1(7) yes . . .
C(44) C(43) C(48) 120.1(9) yes . . .
C(43) C(44) C(45) 120.6(12) yes . . .
C(44) C(45) C(46) 119.4(10) yes . . .
C(45) C(46) C(47) 120.1(10) yes . . .
C(46) C(47) C(48) 121.0(12) yes . . .
C(43) C(48) C(47) 118.7(9) yes . . .
Cl(1) C(49) Cl(2) 113.0(10) yes . . .
P(1) C(2) H(1) 110.6 no . . .
P(1) C(2) H(2) 110.6 no . . .
P(4) C(2) H(1) 110.6 no . . .
P(4) C(2) H(2) 110.6 no . . .
H(1) C(2) H(2) 108.7 no . . .
P(4) C(3) H(3) 110.4 no . . .
P(4) C(3) H(4) 110.4 no . . .
P(3) C(3) H(3) 110.4 no . . .
P(3) C(3) H(4) 110.4 no . . .
H(3) C(3) H(4) 108.6 no . . .
P(4) C(4) H(5) 110.0 no . . .
P(4) C(4) H(6) 110.0 no . . .
P(2) C(4) H(5) 110.0 no . . .
P(2) C(4) H(6) 110.0 no . . .
H(5) C(4) H(6) 108.4 no . . .
C(6) C(7) H(7) 116.6 no . . .
C(8) C(7) H(7) 116.5 no . . .
C(7) C(8) H(8) 120.4 no . . .
C(9) C(8) H(8) 120.4 no . . .
C(8) C(9) H(9) 120.6 no . . .
C(10) C(9) H(9) 120.6 no . . .
C(6) C(11) H(10) 109.5 no . . .
C(6) C(11) H(11) 109.5 no . . .
C(6) C(11) H(12) 109.5 no . . .
H(10) C(11) H(11) 109.5 no . . .
H(10) C(11) H(12) 109.5 no . . .
H(11) C(11) H(12) 109.5 no . . .
C(10) C(12) H(13) 109.5 no . . .
C(10) C(12) H(14) 109.5 no . . .
C(10) C(12) H(15) 109.5 no . . .
H(13) C(12) H(14) 109.5 no . . .
H(13) C(12) H(15) 109.5 no . . .
H(14) C(12) H(15) 109.5 no . . .
C(13) C(14) H(16) 119.6 no . . .
C(15) C(14) H(16) 119.6 no . . .
C(14) C(15) H(17) 120.4 no . . .
C(16) C(15) H(17) 120.4 no . . .
C(15) C(16) H(18) 120.2 no . . .
C(17) C(16) H(18) 120.1 no . . .
C(16) C(17) H(19) 119.4 no . . .
C(18) C(17) H(19) 119.4 no . . .
C(13) C(18) H(20) 120.4 no . . .
C(17) C(18) H(20) 120.4 no . . .
C(19) C(20) H(21) 119.9 no . . .
C(21) C(20) H(21) 119.9 no . . .
C(20) C(21) H(22) 119.7 no . . .
C(22) C(21) H(22) 119.7 no . . .
C(21) C(22) H(23) 120.5 no . . .
C(23) C(22) H(23) 120.5 no . . .
C(22) C(23) H(24) 119.9 no . . .
C(24) C(23) H(24) 119.9 no . . .
C(19) C(24) H(25) 119.9 no . . .
C(23) C(24) H(25) 119.9 no . . .
C(25) C(26) H(26) 119.5 no . . .
C(27) C(26) H(26) 119.6 no . . .
C(26) C(27) H(27) 120.1 no . . .
C(28) C(27) H(27) 120.1 no . . .
C(27) C(28) H(28) 119.7 no . . .
C(29) C(28) H(28) 119.7 no . . .
C(28) C(29) H(29) 120.3 no . . .
C(30) C(29) H(29) 120.3 no . . .
C(25) C(30) H(30) 119.4 no . . .
C(29) C(30) H(30) 119.4 no . . .
C(31) C(32) H(31) 120.0 no . . .
C(33) C(32) H(31) 120.0 no . . .
C(32) C(33) H(32) 119.7 no . . .
C(34) C(33) H(32) 119.7 no . . .
C(33) C(34) H(33) 119.9 no . . .
C(35) C(34) H(33) 119.9 no . . .
C(34) C(35) H(34) 119.5 no . . .
C(36) C(35) H(34) 119.5 no . . .
C(31) C(36) H(35) 120.0 no . . .
C(35) C(36) H(35) 120.0 no . . .
C(37) C(38) H(36) 119.7 no . . .
C(39) C(38) H(36) 119.7 no . . .
C(38) C(39) H(37) 119.7 no . . .
C(40) C(39) H(37) 119.7 no . . .
C(39) C(40) H(38) 120.3 no . . .
C(41) C(40) H(38) 120.3 no . . .
C(40) C(41) H(39) 119.9 no . . .
C(42) C(41) H(39) 119.9 no . . .
C(37) C(42) H(40) 119.2 no . . .
C(41) C(42) H(40) 119.2 no . . .
C(43) C(44) H(41) 119.7 no . . .
C(45) C(44) H(41) 119.7 no . . .
C(44) C(45) H(42) 120.3 no . . .
C(46) C(45) H(42) 120.3 no . . .
C(45) C(46) H(43) 120.0 no . . .
C(47) C(46) H(43) 120.0 no . . .
C(46) C(47) H(44) 119.5 no . . .
C(48) C(47) H(44) 119.5 no . . .
C(43) C(48) H(45) 120.6 no . . .
C(47) C(48) H(45) 120.6 no . . .
Cl(1) C(49) H(46) 109.0 no . . .
Cl(1) C(49) H(47) 109.0 no . . .
Cl(2) C(49) H(46) 109.0 no . . .
Cl(2) C(49) H(47) 109.0 no . . .
H(46) C(49) H(47) 107.8 no . . .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex4_2DM
_database_code_depnum_ccdc_archive 'CCDC 1450477'
_audit_update_record             
;
2016-01-27 deposited with the CCDC.
2016-03-29 downloaded from the CCDC.
;

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C90 H94 Cl4 F12 N2 P10 Pt3 '
_chemical_formula_moiety         'C90 H94 Cl4 F12 N2 P10 Pt3 '
_chemical_formula_weight         2468.55
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z

#------------------------------------------------------------------------------

_cell_length_a                   11.5968(9)
_cell_length_b                   21.9132(13)
_cell_length_c                   18.8936(15)
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.800(4)
_cell_angle_gamma                90.0000
_cell_volume                     4756.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9449
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    153(2)

#------------------------------------------------------------------------------

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2416.00
_exptl_absorpt_coefficient_mu    4.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_T_max  0.868

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            44367
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_theta_max         27.48
_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             10690
_reflns_number_gt                6815
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.1089
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         10690
_refine_ls_number_parameters     548
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0593P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.80
_refine_diff_density_min         -1.23
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.703 8.390
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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(1) Pt 0.044730(15) 0.000130(7) 0.145550(9) 0.02317(6) Uani 1.00 1 d . . .
Pt(2) Pt 0.0000 0.0000 0.0000 0.02104(6) Uani 1.00 2 d S . .
Cl(1) Cl 0.5000(2) 0.09055(19) 0.4776(2) 0.1791(14) Uani 1.00 1 d . . .
Cl(2) Cl 0.6884(4) 0.17507(17) 0.5005(2) 0.2037(18) Uani 1.00 1 d . . .
P(1) P 0.08931(11) 0.10194(5) 0.12676(6) 0.0309(2) Uani 1.00 1 d . . .
P(2) P -0.15833(11) 0.00533(5) 0.14361(6) 0.0290(2) Uani 1.00 1 d . . .
P(3) P -0.14626(10) 0.09037(5) -0.14279(6) 0.0289(2) Uani 1.00 1 d . . .
P(4) P -0.11401(10) 0.07935(5) 0.01792(6) 0.0287(2) Uani 1.00 1 d . . .
P(5) P -0.22494(12) -0.21658(6) 0.43515(8) 0.0439(3) Uani 1.00 1 d . . .
F(1) F -0.2328(3) -0.1608(2) 0.4862(2) 0.1047(15) Uani 1.00 1 d . . .
F(2) F -0.2521(6) -0.1735(2) 0.3730(3) 0.165(2) Uani 1.00 1 d . . .
F(3) F -0.0938(3) -0.2083(2) 0.4380(3) 0.158(2) Uani 1.00 1 d . . .
F(4) F -0.2196(3) -0.27287(19) 0.3842(2) 0.0997(14) Uani 1.00 1 d . . .
F(5) F -0.2130(9) -0.2586(3) 0.4969(3) 0.247(4) Uani 1.00 1 d . . .
F(6) F -0.3605(3) -0.2239(2) 0.4241(4) 0.178(3) Uani 1.00 1 d . . .
N(1) N 0.0962(3) 0.00055(14) 0.3065(2) 0.0276(8) Uani 1.00 1 d . . .
C(1) C 0.0792(4) 0.0017(2) 0.2505(3) 0.0340(11) Uani 1.00 1 d . . .
C(2) C 0.1292(5) -0.0064(3) 0.3906(3) 0.0600(19) Uani 1.00 1 d . . .
C(3) C 0.0676(5) 0.0427(3) 0.4254(2) 0.0683(19) Uani 1.00 1 d . . .
C(4) C 0.2594(6) 0.0014(4) 0.4056(4) 0.153(6) Uani 1.00 1 d . . .
C(5) C 0.0890(7) -0.0694(3) 0.4082(3) 0.085(2) Uani 1.00 1 d . . .
C(6) C -0.0146(3) 0.1391(2) 0.0555(2) 0.0342(10) Uani 1.00 1 d . . .
C(7) C -0.2162(4) 0.0685(2) 0.0831(2) 0.0384(11) Uani 1.00 1 d . . .
C(8) C -0.2070(3) 0.1089(2) -0.0598(2) 0.0314(10) Uani 1.00 1 d . . .
C(9) C 0.0821(4) 0.1478(2) 0.2067(2) 0.0374(11) Uani 1.00 1 d . . .
C(10) C 0.1732(4) 0.1464(2) 0.2613(2) 0.0431(12) Uani 1.00 1 d . . .
C(11) C 0.1679(5) 0.1759(2) 0.3262(2) 0.0526(14) Uani 1.00 1 d . . .
C(12) C 0.0682(5) 0.2076(2) 0.3361(2) 0.0564(15) Uani 1.00 1 d . . .
C(13) C -0.0246(5) 0.2097(2) 0.2827(3) 0.0590(16) Uani 1.00 1 d . . .
C(14) C -0.0192(5) 0.1803(2) 0.2179(2) 0.0483(13) Uani 1.00 1 d . . .
C(15) C 0.2352(4) 0.1216(2) 0.1070(2) 0.0367(10) Uani 1.00 1 d . . .
C(16) C 0.3063(4) 0.0760(2) 0.0863(2) 0.0413(11) Uani 1.00 1 d . . .
C(17) C 0.4194(4) 0.0881(2) 0.0756(3) 0.0523(14) Uani 1.00 1 d . . .
C(18) C 0.4633(5) 0.1466(3) 0.0867(3) 0.0632(18) Uani 1.00 1 d . . .
C(19) C 0.3946(5) 0.1926(2) 0.1070(2) 0.0547(15) Uani 1.00 1 d . . .
C(20) C 0.2784(4) 0.1805(2) 0.1166(2) 0.0493(13) Uani 1.00 1 d . . .
C(21) C -0.2086(4) 0.0219(2) 0.2296(2) 0.0355(10) Uani 1.00 1 d . . .
C(22) C -0.2439(5) 0.0786(2) 0.2512(2) 0.0573(15) Uani 1.00 1 d . . .
C(23) C -0.2747(6) 0.0853(3) 0.3193(3) 0.076(2) Uani 1.00 1 d . . .
C(24) C -0.2698(5) 0.0371(3) 0.3660(2) 0.0596(16) Uani 1.00 1 d . . .
C(25) C -0.2358(4) -0.0183(2) 0.3452(2) 0.0488(13) Uani 1.00 1 d . . .
C(26) C -0.2065(4) -0.0267(2) 0.2781(2) 0.0415(11) Uani 1.00 1 d . . .
C(27) C -0.2517(3) -0.0588(2) 0.1155(2) 0.0374(11) Uani 1.00 1 d . . .
C(28) C -0.3692(4) -0.0611(3) 0.1263(2) 0.0534(15) Uani 1.00 1 d . . .
C(29) C -0.4347(5) -0.1126(3) 0.1115(3) 0.0666(19) Uani 1.00 1 d . . .
C(30) C -0.3840(5) -0.1637(3) 0.0859(3) 0.0672(19) Uani 1.00 1 d . . .
C(31) C -0.2702(5) -0.1627(2) 0.0747(2) 0.0526(14) Uani 1.00 1 d . . .
C(32) C -0.2030(4) -0.1108(2) 0.0896(2) 0.0407(11) Uani 1.00 1 d . . .
C(33) C -0.0704(4) 0.1594(2) -0.1641(2) 0.0365(11) Uani 1.00 1 d . . .
C(34) C -0.0087(4) 0.1557(2) -0.2231(2) 0.0493(13) Uani 1.00 1 d . . .
C(35) C 0.0461(5) 0.2063(3) -0.2462(3) 0.0641(17) Uani 1.00 1 d . . .
C(36) C 0.0458(6) 0.2600(3) -0.2100(3) 0.079(2) Uani 1.00 1 d . . .
C(37) C -0.0110(6) 0.2646(3) -0.1511(3) 0.084(2) Uani 1.00 1 d . . .
C(38) C -0.0712(5) 0.2139(2) -0.1279(3) 0.0567(15) Uani 1.00 1 d . . .
C(39) C -0.2798(3) 0.0952(2) -0.2073(2) 0.0316(10) Uani 1.00 1 d . . .
C(40) C -0.3451(4) 0.0419(2) -0.2236(2) 0.0387(11) Uani 1.00 1 d . . .
C(41) C -0.4521(4) 0.0448(2) -0.2675(2) 0.0486(13) Uani 1.00 1 d . . .
C(42) C -0.4914(4) 0.0995(2) -0.2980(2) 0.0481(13) Uani 1.00 1 d . . .
C(43) C -0.4286(4) 0.1510(2) -0.2817(2) 0.0515(14) Uani 1.00 1 d . . .
C(44) C -0.3216(4) 0.1499(2) -0.2372(2) 0.0431(12) Uani 1.00 1 d . . .
C(45) C 0.5471(10) 0.1483(5) 0.5204(5) 0.133(3) Uani 1.00 1 d . . .
H(1) H -0.0579 0.1722 0.0760 0.041 Uiso 1.00 1 c R . .
H(2) H 0.0277 0.1567 0.0182 0.041 Uiso 1.00 1 c R . .
H(3) H -0.2944 0.0580 0.0584 0.046 Uiso 1.00 1 c R . .
H(4) H -0.2224 0.1065 0.1108 0.046 Uiso 1.00 1 c R . .
H(5) H -0.2140 0.1538 -0.0555 0.038 Uiso 1.00 1 c R . .
H(6) H -0.2857 0.0910 -0.0619 0.038 Uiso 1.00 1 c R . .
H(7) H 0.1172 0.0790 0.4319 0.082 Uiso 1.00 1 c R . .
H(8) H 0.0506 0.0284 0.4720 0.082 Uiso 1.00 1 c R . .
H(9) H -0.0053 0.0529 0.3951 0.082 Uiso 1.00 1 c R . .
H(10) H 0.2972 -0.0384 0.4038 0.184 Uiso 1.00 1 c R . .
H(11) H 0.2801 0.0193 0.4531 0.184 Uiso 1.00 1 c R . .
H(12) H 0.2854 0.0285 0.3696 0.184 Uiso 1.00 1 c R . .
H(13) H 0.0085 -0.0674 0.4185 0.102 Uiso 1.00 1 c R . .
H(14) H 0.1392 -0.0852 0.4501 0.102 Uiso 1.00 1 c R . .
H(15) H 0.0931 -0.0966 0.3674 0.102 Uiso 1.00 1 c R . .
H(16) H 0.2418 0.1248 0.2546 0.052 Uiso 1.00 1 c R . .
H(17) H 0.2320 0.1742 0.3631 0.063 Uiso 1.00 1 c R . .
H(18) H 0.0639 0.2280 0.3801 0.068 Uiso 1.00 1 c R . .
H(19) H -0.0930 0.2314 0.2899 0.071 Uiso 1.00 1 c R . .
H(20) H -0.0837 0.1820 0.1812 0.058 Uiso 1.00 1 c R . .
H(21) H 0.2767 0.0357 0.0794 0.050 Uiso 1.00 1 c R . .
H(22) H 0.4668 0.0566 0.0607 0.063 Uiso 1.00 1 c R . .
H(23) H 0.5415 0.1549 0.0803 0.076 Uiso 1.00 1 c R . .
H(24) H 0.4253 0.2327 0.1145 0.066 Uiso 1.00 1 c R . .
H(25) H 0.2300 0.2124 0.1295 0.059 Uiso 1.00 1 c R . .
H(26) H -0.2470 0.1126 0.2198 0.069 Uiso 1.00 1 c R . .
H(27) H -0.2998 0.1241 0.3338 0.091 Uiso 1.00 1 c R . .
H(28) H -0.2902 0.0426 0.4126 0.072 Uiso 1.00 1 c R . .
H(29) H -0.2321 -0.0517 0.3775 0.059 Uiso 1.00 1 c R . .
H(30) H -0.1843 -0.0662 0.2641 0.050 Uiso 1.00 1 c R . .
H(31) H -0.4039 -0.0260 0.1442 0.064 Uiso 1.00 1 c R . .
H(32) H -0.5142 -0.1132 0.1187 0.080 Uiso 1.00 1 c R . .
H(33) H -0.4287 -0.1998 0.0761 0.081 Uiso 1.00 1 c R . .
H(34) H -0.2367 -0.1980 0.0565 0.063 Uiso 1.00 1 c R . .
H(35) H -0.1236 -0.1107 0.0821 0.049 Uiso 1.00 1 c R . .
H(36) H -0.0047 0.1179 -0.2474 0.059 Uiso 1.00 1 c R . .
H(37) H 0.0843 0.2037 -0.2875 0.077 Uiso 1.00 1 c R . .
H(38) H 0.0852 0.2944 -0.2257 0.095 Uiso 1.00 1 c R . .
H(39) H -0.0098 0.3021 -0.1258 0.101 Uiso 1.00 1 c R . .
H(40) H -0.1119 0.2173 -0.0877 0.068 Uiso 1.00 1 c R . .
H(41) H -0.3165 0.0038 -0.2048 0.046 Uiso 1.00 1 c R . .
H(42) H -0.4979 0.0090 -0.2764 0.058 Uiso 1.00 1 c R . .
H(43) H -0.5618 0.1010 -0.3301 0.058 Uiso 1.00 1 c R . .
H(44) H -0.4580 0.1889 -0.3010 0.062 Uiso 1.00 1 c R . .
H(45) H -0.2780 0.1864 -0.2276 0.052 Uiso 1.00 1 c R . .
H(46) H 0.5535 0.1391 0.5721 0.160 Uiso 1.00 1 c R . .
H(47) H 0.4898 0.1817 0.5102 0.160 Uiso 1.00 1 c R . .



#==============================================================================

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR97
_computing_structure_refinement  SHELXL
_computing_publication_material  'CrystalStructure 3.8'
_computing_molecular_graphics    'Mercury 3.0'

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt(1) Pt(2) 2.72840(16) yes . .
Pt(1) P(1) 2.3282(11) yes . .
Pt(1) P(2) 2.3529(12) yes . .
Pt(1) P(3) 2.3105(11) yes . 3_555
Pt(1) C(1) 1.970(5) yes . .
Pt(2) P(4) 2.2378(11) yes . .
Pt(2) P(4) 2.2378(11) yes . 3_555
Cl(1) C(45) 1.560(12) yes . .
Cl(2) C(45) 1.827(13) yes . .
P(1) C(6) 1.867(4) yes . .
P(1) C(9) 1.827(4) yes . .
P(1) C(15) 1.832(5) yes . .
P(2) C(7) 1.862(5) yes . .
P(2) C(21) 1.835(4) yes . .
P(2) C(27) 1.809(5) yes . .
P(3) C(8) 1.849(4) yes . .
P(3) C(33) 1.823(5) yes . .
P(3) C(39) 1.839(4) yes . .
P(4) C(6) 1.824(4) yes . .
P(4) C(7) 1.837(5) yes . .
P(4) C(8) 1.819(4) yes . .
P(5) F(1) 1.566(4) yes . .
P(5) F(2) 1.507(5) yes . .
P(5) F(3) 1.526(4) yes . .
P(5) F(4) 1.570(4) yes . .
P(5) F(5) 1.478(6) yes . .
P(5) F(6) 1.566(4) yes . .
N(1) C(1) 1.050(7) yes . .
N(1) C(2) 1.589(7) yes . .
C(2) C(3) 1.493(9) yes . .
C(2) C(4) 1.508(10) yes . .
C(2) C(5) 1.510(10) yes . .
C(9) C(10) 1.372(6) yes . .
C(9) C(14) 1.414(7) yes . .
C(10) C(11) 1.394(7) yes . .
C(11) C(12) 1.384(8) yes . .
C(12) C(13) 1.373(8) yes . .
C(13) C(14) 1.392(8) yes . .
C(15) C(16) 1.385(7) yes . .
C(15) C(20) 1.388(7) yes . .
C(16) C(17) 1.380(7) yes . .
C(17) C(18) 1.384(9) yes . .
C(18) C(19) 1.372(9) yes . .
C(19) C(20) 1.409(8) yes . .
C(21) C(22) 1.387(8) yes . .
C(21) C(26) 1.404(7) yes . .
C(22) C(23) 1.388(8) yes . .
C(23) C(24) 1.374(9) yes . .
C(24) C(25) 1.350(9) yes . .
C(25) C(26) 1.369(7) yes . .
C(27) C(28) 1.406(6) yes . .
C(27) C(32) 1.389(7) yes . .
C(28) C(29) 1.368(9) yes . .
C(29) C(30) 1.382(10) yes . .
C(30) C(31) 1.365(8) yes . .
C(31) C(32) 1.387(7) yes . .
C(33) C(34) 1.407(7) yes . .
C(33) C(38) 1.376(7) yes . .
C(34) C(35) 1.378(8) yes . .
C(35) C(36) 1.361(9) yes . .
C(36) C(37) 1.373(10) yes . .
C(37) C(38) 1.414(9) yes . .
C(39) C(40) 1.404(6) yes . .
C(39) C(44) 1.383(6) yes . .
C(40) C(41) 1.396(6) yes . .
C(41) C(42) 1.381(8) yes . .
C(42) C(43) 1.356(8) yes . .
C(43) C(44) 1.403(6) yes . .
C(3) H(7) 0.980 no . .
C(3) H(8) 0.980 no . .
C(3) H(9) 0.980 no . .
C(4) H(10) 0.980 no . .
C(4) H(11) 0.980 no . .
C(4) H(12) 0.980 no . .
C(5) H(13) 0.980 no . .
C(5) H(14) 0.980 no . .
C(5) H(15) 0.980 no . .
C(6) H(1) 0.990 no . .
C(6) H(2) 0.990 no . .
C(7) H(3) 0.990 no . .
C(7) H(4) 0.990 no . .
C(8) H(5) 0.990 no . .
C(8) H(6) 0.990 no . .
C(10) H(16) 0.950 no . .
C(11) H(17) 0.950 no . .
C(12) H(18) 0.950 no . .
C(13) H(19) 0.950 no . .
C(14) H(20) 0.950 no . .
C(16) H(21) 0.950 no . .
C(17) H(22) 0.950 no . .
C(18) H(23) 0.950 no . .
C(19) H(24) 0.950 no . .
C(20) H(25) 0.950 no . .
C(22) H(26) 0.950 no . .
C(23) H(27) 0.950 no . .
C(24) H(28) 0.950 no . .
C(25) H(29) 0.950 no . .
C(26) H(30) 0.950 no . .
C(28) H(31) 0.950 no . .
C(29) H(32) 0.950 no . .
C(30) H(33) 0.950 no . .
C(31) H(34) 0.950 no . .
C(32) H(35) 0.950 no . .
C(34) H(36) 0.950 no . .
C(35) H(37) 0.950 no . .
C(36) H(38) 0.950 no . .
C(37) H(39) 0.950 no . .
C(38) H(40) 0.950 no . .
C(40) H(41) 0.950 no . .
C(41) H(42) 0.950 no . .
C(42) H(43) 0.950 no . .
C(43) H(44) 0.950 no . .
C(44) H(45) 0.950 no . .
C(45) H(46) 0.990 no . .
C(45) H(47) 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Pt(2) Pt(1) P(1) 82.13(2) yes . . .
Pt(2) Pt(1) P(2) 86.07(2) yes . . .
Pt(2) Pt(1) P(3) 90.24(2) yes . . 3_555
Pt(2) Pt(1) C(1) 178.79(14) yes . . .
P(1) Pt(1) P(2) 101.17(4) yes . . .
P(1) Pt(1) P(3) 134.00(4) yes . . 3_555
P(1) Pt(1) C(1) 96.76(13) yes . . .
P(2) Pt(1) P(3) 123.59(3) yes . . 3_555
P(2) Pt(1) C(1) 94.64(16) yes . . .
P(3) Pt(1) C(1) 90.20(13) yes 3_555 . .
Pt(1) Pt(2) Pt(1) 180.0000 yes . . 3_555
Pt(1) Pt(2) P(4) 83.23(2) yes . . .
Pt(1) Pt(2) P(4) 96.77(2) yes . . 3_555
Pt(1) Pt(2) P(4) 96.77(2) yes 3_555 . .
Pt(1) Pt(2) P(4) 83.23(2) yes 3_555 . 3_555
P(4) Pt(2) P(4) 0(440) yes . . 3_555
Pt(1) P(1) C(6) 113.13(14) yes . . .
Pt(1) P(1) C(9) 111.42(16) yes . . .
Pt(1) P(1) C(15) 119.09(16) yes . . .
C(6) P(1) C(9) 105.0(2) yes . . .
C(6) P(1) C(15) 105.9(2) yes . . .
C(9) P(1) C(15) 100.7(2) yes . . .
Pt(1) P(2) C(7) 108.78(16) yes . . .
Pt(1) P(2) C(21) 115.69(15) yes . . .
Pt(1) P(2) C(27) 121.64(16) yes . . .
C(7) P(2) C(21) 105.3(2) yes . . .
C(7) P(2) C(27) 104.3(2) yes . . .
C(21) P(2) C(27) 99.5(2) yes . . .
Pt(1) P(3) C(8) 117.50(15) yes 3_555 . .
Pt(1) P(3) C(33) 116.41(16) yes 3_555 . .
Pt(1) P(3) C(39) 114.88(15) yes 3_555 . .
C(8) P(3) C(33) 104.8(2) yes . . .
C(8) P(3) C(39) 99.5(2) yes . . .
C(33) P(3) C(39) 101.2(2) yes . . .
Pt(2) P(4) C(6) 105.15(15) yes . . .
Pt(2) P(4) C(7) 116.70(17) yes . . .
Pt(2) P(4) C(8) 116.90(15) yes . . .
C(6) P(4) C(7) 105.2(2) yes . . .
C(6) P(4) C(8) 109.4(2) yes . . .
C(7) P(4) C(8) 102.8(2) yes . . .
F(1) P(5) F(2) 88.2(2) yes . . .
F(1) P(5) F(3) 91.5(2) yes . . .
F(1) P(5) F(4) 178.8(2) yes . . .
F(1) P(5) F(5) 90.4(3) yes . . .
F(1) P(5) F(6) 91.2(3) yes . . .
F(2) P(5) F(3) 93.1(3) yes . . .
F(2) P(5) F(4) 92.0(2) yes . . .
F(2) P(5) F(5) 173.3(5) yes . . .
F(2) P(5) F(6) 81.9(4) yes . . .
F(3) P(5) F(4) 89.6(2) yes . . .
F(3) P(5) F(5) 93.5(5) yes . . .
F(3) P(5) F(6) 174.3(4) yes . . .
F(4) P(5) F(5) 89.2(3) yes . . .
F(4) P(5) F(6) 87.7(3) yes . . .
F(5) P(5) F(6) 91.5(5) yes . . .
C(1) N(1) C(2) 174.8(4) yes . . .
Pt(1) C(1) N(1) 177.4(4) yes . . .
N(1) C(2) C(3) 107.9(4) yes . . .
N(1) C(2) C(4) 106.0(5) yes . . .
N(1) C(2) C(5) 105.6(4) yes . . .
C(3) C(2) C(4) 111.2(6) yes . . .
C(3) C(2) C(5) 112.4(5) yes . . .
C(4) C(2) C(5) 113.2(6) yes . . .
P(1) C(6) P(4) 106.2(2) yes . . .
P(2) C(7) P(4) 107.2(2) yes . . .
P(3) C(8) P(4) 110.7(2) yes . . .
P(1) C(9) C(10) 119.5(3) yes . . .
P(1) C(9) C(14) 122.2(3) yes . . .
C(10) C(9) C(14) 118.0(4) yes . . .
C(9) C(10) C(11) 121.9(4) yes . . .
C(10) C(11) C(12) 119.3(4) yes . . .
C(11) C(12) C(13) 120.2(5) yes . . .
C(12) C(13) C(14) 120.4(5) yes . . .
C(9) C(14) C(13) 120.1(4) yes . . .
P(1) C(15) C(16) 119.3(3) yes . . .
P(1) C(15) C(20) 121.3(4) yes . . .
C(16) C(15) C(20) 119.3(4) yes . . .
C(15) C(16) C(17) 121.1(5) yes . . .
C(16) C(17) C(18) 119.6(5) yes . . .
C(17) C(18) C(19) 120.5(5) yes . . .
C(18) C(19) C(20) 119.9(5) yes . . .
C(15) C(20) C(19) 119.6(5) yes . . .
P(2) C(21) C(22) 125.5(4) yes . . .
P(2) C(21) C(26) 116.6(3) yes . . .
C(22) C(21) C(26) 117.8(4) yes . . .
C(21) C(22) C(23) 119.5(5) yes . . .
C(22) C(23) C(24) 121.3(6) yes . . .
C(23) C(24) C(25) 119.6(5) yes . . .
C(24) C(25) C(26) 120.7(5) yes . . .
C(21) C(26) C(25) 121.2(5) yes . . .
P(2) C(27) C(28) 122.5(4) yes . . .
P(2) C(27) C(32) 119.0(3) yes . . .
C(28) C(27) C(32) 118.1(4) yes . . .
C(27) C(28) C(29) 121.5(5) yes . . .
C(28) C(29) C(30) 119.3(5) yes . . .
C(29) C(30) C(31) 120.5(6) yes . . .
C(30) C(31) C(32) 120.6(5) yes . . .
C(27) C(32) C(31) 120.0(4) yes . . .
P(3) C(33) C(34) 116.1(3) yes . . .
P(3) C(33) C(38) 125.0(4) yes . . .
C(34) C(33) C(38) 118.9(4) yes . . .
C(33) C(34) C(35) 120.7(5) yes . . .
C(34) C(35) C(36) 120.3(6) yes . . .
C(35) C(36) C(37) 120.4(6) yes . . .
C(36) C(37) C(38) 120.3(6) yes . . .
C(33) C(38) C(37) 119.4(5) yes . . .
P(3) C(39) C(40) 118.6(3) yes . . .
P(3) C(39) C(44) 122.5(3) yes . . .
C(40) C(39) C(44) 118.8(3) yes . . .
C(39) C(40) C(41) 120.2(4) yes . . .
C(40) C(41) C(42) 120.2(5) yes . . .
C(41) C(42) C(43) 119.5(4) yes . . .
C(42) C(43) C(44) 121.7(5) yes . . .
C(39) C(44) C(43) 119.5(4) yes . . .
Cl(1) C(45) Cl(2) 114.4(7) yes . . .
C(2) C(3) H(7) 109.5 no . . .
C(2) C(3) H(8) 109.5 no . . .
C(2) C(3) H(9) 109.5 no . . .
H(7) C(3) H(8) 109.5 no . . .
H(7) C(3) H(9) 109.5 no . . .
H(8) C(3) H(9) 109.5 no . . .
C(2) C(4) H(10) 109.5 no . . .
C(2) C(4) H(11) 109.5 no . . .
C(2) C(4) H(12) 109.5 no . . .
H(10) C(4) H(11) 109.5 no . . .
H(10) C(4) H(12) 109.5 no . . .
H(11) C(4) H(12) 109.5 no . . .
C(2) C(5) H(13) 109.5 no . . .
C(2) C(5) H(14) 109.5 no . . .
C(2) C(5) H(15) 109.5 no . . .
H(13) C(5) H(14) 109.5 no . . .
H(13) C(5) H(15) 109.5 no . . .
H(14) C(5) H(15) 109.5 no . . .
P(1) C(6) H(1) 110.5 no . . .
P(1) C(6) H(2) 110.5 no . . .
P(4) C(6) H(1) 110.5 no . . .
P(4) C(6) H(2) 110.5 no . . .
H(1) C(6) H(2) 108.7 no . . .
P(2) C(7) H(3) 110.3 no . . .
P(2) C(7) H(4) 110.3 no . . .
P(4) C(7) H(3) 110.3 no . . .
P(4) C(7) H(4) 110.3 no . . .
H(3) C(7) H(4) 108.5 no . . .
P(3) C(8) H(5) 109.5 no . . .
P(3) C(8) H(6) 109.5 no . . .
P(4) C(8) H(5) 109.5 no . . .
P(4) C(8) H(6) 109.5 no . . .
H(5) C(8) H(6) 108.1 no . . .
C(9) C(10) H(16) 119.0 no . . .
C(11) C(10) H(16) 119.0 no . . .
C(10) C(11) H(17) 120.3 no . . .
C(12) C(11) H(17) 120.3 no . . .
C(11) C(12) H(18) 119.9 no . . .
C(13) C(12) H(18) 119.9 no . . .
C(12) C(13) H(19) 119.8 no . . .
C(14) C(13) H(19) 119.8 no . . .
C(9) C(14) H(20) 119.9 no . . .
C(13) C(14) H(20) 119.9 no . . .
C(15) C(16) H(21) 119.5 no . . .
C(17) C(16) H(21) 119.5 no . . .
C(16) C(17) H(22) 120.2 no . . .
C(18) C(17) H(22) 120.2 no . . .
C(17) C(18) H(23) 119.7 no . . .
C(19) C(18) H(23) 119.7 no . . .
C(18) C(19) H(24) 120.1 no . . .
C(20) C(19) H(24) 120.1 no . . .
C(15) C(20) H(25) 120.2 no . . .
C(19) C(20) H(25) 120.2 no . . .
C(21) C(22) H(26) 120.3 no . . .
C(23) C(22) H(26) 120.3 no . . .
C(22) C(23) H(27) 119.3 no . . .
C(24) C(23) H(27) 119.3 no . . .
C(23) C(24) H(28) 120.2 no . . .
C(25) C(24) H(28) 120.2 no . . .
C(24) C(25) H(29) 119.7 no . . .
C(26) C(25) H(29) 119.7 no . . .
C(21) C(26) H(30) 119.4 no . . .
C(25) C(26) H(30) 119.4 no . . .
C(27) C(28) H(31) 119.3 no . . .
C(29) C(28) H(31) 119.3 no . . .
C(28) C(29) H(32) 120.4 no . . .
C(30) C(29) H(32) 120.4 no . . .
C(29) C(30) H(33) 119.7 no . . .
C(31) C(30) H(33) 119.7 no . . .
C(30) C(31) H(34) 119.7 no . . .
C(32) C(31) H(34) 119.7 no . . .
C(27) C(32) H(35) 120.0 no . . .
C(31) C(32) H(35) 120.0 no . . .
C(33) C(34) H(36) 119.7 no . . .
C(35) C(34) H(36) 119.7 no . . .
C(34) C(35) H(37) 119.9 no . . .
C(36) C(35) H(37) 119.9 no . . .
C(35) C(36) H(38) 119.8 no . . .
C(37) C(36) H(38) 119.8 no . . .
C(36) C(37) H(39) 119.8 no . . .
C(38) C(37) H(39) 119.8 no . . .
C(33) C(38) H(40) 120.3 no . . .
C(37) C(38) H(40) 120.3 no . . .
C(39) C(40) H(41) 119.9 no . . .
C(41) C(40) H(41) 119.9 no . . .
C(40) C(41) H(42) 119.9 no . . .
C(42) C(41) H(42) 119.9 no . . .
C(41) C(42) H(43) 120.3 no . . .
C(43) C(42) H(43) 120.3 no . . .
C(42) C(43) H(44) 119.2 no . . .
C(44) C(43) H(44) 119.2 no . . .
C(39) C(44) H(45) 120.2 no . . .
C(43) C(44) H(45) 120.2 no . . .
Cl(1) C(45) H(46) 108.7 no . . .
Cl(1) C(45) H(47) 108.7 no . . .
Cl(2) C(45) H(46) 108.7 no . . .
Cl(2) C(45) H(47) 108.7 no . . .
H(46) C(45) H(47) 107.6 no . . .
