#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/48/4314806.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_4314806
loop_
_publ_author_name
'Moran Feller'
'Eyal Ben-Ari'
'Mark A. Iron'
'Yael Diskin-Posner'
'Gregory Leitus'
'Linda J. W. Shimon'
'Leonid Konstantinovski'
'David Milstein'
_publ_section_title
;
 Cationic, Neutral, and Anionic PNP PdII and PtII Complexes:
 Dearomatization by Deprotonation and Double-Deprotonation of Pincer
 Systems
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1615
_journal_page_last               1625
_journal_paper_doi               10.1021/ic902012z
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C23 H42 Cl N P2 Pt'
_chemical_formula_sum            'C23 H42 Cl N P2 Pt'
_chemical_formula_weight         625.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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            4
_cell_length_a                   22.4986(5)
_cell_length_b                   8.1073(2)
_cell_length_c                   14.1611(2)
_cell_measurement_reflns_used    35710
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     2583.03(9)
_computing_cell_refinement       HKL
_computing_data_collection       'Collect package Bruker - Nonius'
_computing_data_reduction        HKL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa 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  0.075
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3364
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    5.669
_exptl_absorpt_correction_T_max  0.8951
_exptl_absorpt_correction_T_min  0.3315
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SHELXL-97 (Sheldrick, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.514
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3066
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0371P)²+0.5843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                2535
_reflns_number_total             3066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902012z_si_001_6.cif
_cod_data_source_block           complex6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_Hall     P2c-2n
_cod_database_code               4314806
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
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
Pt1A Pt 0.33130(2) 0.6222(2) 0.20530(9) 0.0237(3) Uani 0.865(6) 1 d P A 1
Pt1B Pt 0.33497(14) 0.6749(9) 0.2234(3) 0.0198(10) Uiso 0.135(6) 1 d P A 2
Cl1 Cl 0.28832(9) 0.4852(3) 0.3331(2) 0.0516(6) Uani 1 1 d . . .
P2 P 0.42798(8) 0.5476(2) 0.24028(19) 0.0259(4) Uani 1 1 d . . .
P3 P 0.24371(9) 0.7288(3) 0.1505(2) 0.0357(5) Uani 1 1 d . . .
N11 N 0.3690(3) 0.7533(8) 0.0997(5) 0.0314(15) Uani 1 1 d . . .
C12 C 0.4302(3) 0.7563(10) 0.0903(5) 0.0286(17) Uani 1 1 d . A .
C13 C 0.4569(4) 0.8465(9) 0.0161(6) 0.0347(19) Uani 1 1 d . . .
H13 H 0.4989 0.8506 0.0100 0.042 Uiso 1 1 calc R A .
C14 C 0.4209(4) 0.9284(10) -0.0475(6) 0.0394(19) Uani 1 1 d . A .
H14 H 0.4383 0.9897 -0.0975 0.047 Uiso 1 1 calc R . .
C15 C 0.3594(4) 0.9221(10) -0.0392(6) 0.0361(19) Uani 1 1 d . . .
H15 H 0.3346 0.9783 -0.0830 0.043 Uiso 1 1 calc R A .
C16 C 0.3351(4) 0.8328(12) 0.0338(7) 0.042(2) Uani 1 1 d U A .
C21 C 0.4662(3) 0.6642(10) 0.1543(6) 0.0328(18) Uani 1 1 d . A .
H21 H 0.5084 0.6655 0.1509 0.039 Uiso 1 1 calc R . .
C22 C 0.4402(3) 0.3242(9) 0.2114(8) 0.0356(16) Uani 1 1 d . A .
C23 C 0.4596(4) 0.6109(9) 0.3573(6) 0.0339(18) Uani 1 1 d . A .
C24 C 0.5061(3) 0.2800(9) 0.2017(9) 0.0455(19) Uani 1 1 d . . .
H24A H 0.5099 0.1639 0.1835 0.068 Uiso 1 1 calc R A .
H24B H 0.5262 0.2981 0.2622 0.068 Uiso 1 1 calc R . .
H24C H 0.5243 0.3498 0.1531 0.068 Uiso 1 1 calc R . .
C25 C 0.4109(4) 0.2083(12) 0.2836(10) 0.065(3) Uani 1 1 d . . .
H25A H 0.3713 0.2502 0.2998 0.097 Uiso 1 1 calc R A .
H25B H 0.4354 0.2033 0.3408 0.097 Uiso 1 1 calc R . .
H25C H 0.4073 0.0977 0.2564 0.097 Uiso 1 1 calc R . .
C26 C 0.4093(5) 0.2949(15) 0.1171(9) 0.072(4) Uani 1 1 d . . .
H26A H 0.4231 0.3763 0.0710 0.108 Uiso 1 1 calc R A .
H26B H 0.3662 0.3058 0.1254 0.108 Uiso 1 1 calc R . .
H26C H 0.4186 0.1836 0.0944 0.108 Uiso 1 1 calc R . .
C27 C 0.5275(4) 0.6020(12) 0.3570(7) 0.055(3) Uani 1 1 d . . .
H27A H 0.5427 0.6369 0.4187 0.082 Uiso 1 1 calc R A .
H27B H 0.5432 0.6749 0.3079 0.082 Uiso 1 1 calc R . .
H27C H 0.5400 0.4884 0.3444 0.082 Uiso 1 1 calc R . .
C28 C 0.4410(5) 0.7898(14) 0.3706(10) 0.069(4) Uani 1 1 d . . .
H28A H 0.4562 0.8307 0.4310 0.104 Uiso 1 1 calc R A .
H28B H 0.3975 0.7973 0.3702 0.104 Uiso 1 1 calc R . .
H28C H 0.4572 0.8568 0.3190 0.104 Uiso 1 1 calc R . .
C29 C 0.4358(5) 0.5031(17) 0.4373(6) 0.077(4) Uani 1 1 d . . .
H29A H 0.4510 0.3905 0.4301 0.115 Uiso 1 1 calc R A .
H29B H 0.3923 0.5017 0.4350 0.115 Uiso 1 1 calc R . .
H29C H 0.4489 0.5481 0.4980 0.115 Uiso 1 1 calc R . .
C31 C 0.2691(4) 0.8110(16) 0.0376(9) 0.069(3) Uani 1 1 d U A .
H31A H 0.2567 0.7353 -0.0136 0.082 Uiso 1 1 calc R . .
H31B H 0.2498 0.9189 0.0263 0.082 Uiso 1 1 calc R . .
C32 C 0.2128(4) 0.9060(8) 0.2183(10) 0.048(3) Uani 1 1 d . A .
C33 C 0.1860(4) 0.5747(11) 0.1122(6) 0.0390(19) Uani 1 1 d . A .
C34 C 0.2649(4) 1.0298(10) 0.2196(16) 0.098(6) Uani 1 1 d . . .
H34A H 0.2552 1.1244 0.1793 0.147 Uiso 1 1 calc R A .
H34B H 0.3009 0.9759 0.1960 0.147 Uiso 1 1 calc R . .
H34C H 0.2716 1.0679 0.2844 0.147 Uiso 1 1 calc R . .
C35 C 0.1597(4) 0.9902(11) 0.1722(8) 0.051(3) Uani 1 1 d . . .
H35A H 0.1243 0.9216 0.1804 0.076 Uiso 1 1 calc R A .
H35B H 0.1676 1.0053 0.1046 0.076 Uiso 1 1 calc R . .
H35C H 0.1532 1.0979 0.2018 0.076 Uiso 1 1 calc R . .
C36 C 0.1980(6) 0.8528(11) 0.3172(9) 0.063(3) Uani 1 1 d . . .
H36A H 0.1944 0.9502 0.3577 0.094 Uiso 1 1 calc R A .
H36B H 0.2297 0.7814 0.3413 0.094 Uiso 1 1 calc R . .
H36C H 0.1604 0.7921 0.3170 0.094 Uiso 1 1 calc R . .
C37 C 0.1487(4) 0.5166(11) 0.1983(9) 0.055(2) Uani 1 1 d . . .
H37A H 0.1262 0.6101 0.2237 0.082 Uiso 1 1 calc R A .
H37B H 0.1754 0.4732 0.2472 0.082 Uiso 1 1 calc R . .
H37C H 0.1211 0.4299 0.1784 0.082 Uiso 1 1 calc R . .
C38 C 0.1439(4) 0.6402(11) 0.0362(8) 0.049(3) Uani 1 1 d . . .
H38A H 0.1667 0.6705 -0.0200 0.074 Uiso 1 1 calc R A .
H38B H 0.1229 0.7375 0.0603 0.074 Uiso 1 1 calc R . .
H38C H 0.1149 0.5545 0.0198 0.074 Uiso 1 1 calc R . .
C39 C 0.2187(5) 0.4244(13) 0.0746(8) 0.060(3) Uani 1 1 d . . .
H39A H 0.1901 0.3485 0.0456 0.090 Uiso 1 1 calc R A .
H39B H 0.2392 0.3687 0.1266 0.090 Uiso 1 1 calc R . .
H39C H 0.2479 0.4592 0.0272 0.090 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'
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'
Cl Cl 0.1484 0.1585 '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
N11 Pt1A P3 84.96(19) . . ?
N11 Pt1A P2 84.33(17) . . ?
P3 Pt1A P2 169.22(11) . . ?
N11 Pt1A Cl1 176.5(3) . . ?
P3 Pt1A Cl1 94.92(8) . . ?
P2 Pt1A Cl1 95.69(10) . . ?
N11 Pt1B P3 83.7(2) . . ?
N11 Pt1B P2 83.6(2) . . ?
P3 Pt1B P2 155.5(4) . . ?
N11 Pt1B Cl1 157.1(5) . . ?
P3 Pt1B Cl1 91.21(15) . . ?
P2 Pt1B Cl1 92.40(16) . . ?
C21 P2 C23 106.1(4) . . ?
C21 P2 C22 107.1(4) . . ?
C23 P2 C22 113.6(4) . . ?
C21 P2 Pt1A 99.8(3) . . ?
C23 P2 Pt1A 118.4(3) . . ?
C22 P2 Pt1A 110.1(2) . . ?
C21 P2 Pt1B 97.4(3) . . ?
C23 P2 Pt1B 108.0(3) . . ?
C22 P2 Pt1B 122.2(3) . . ?
C31 P3 C32 106.7(6) . . ?
C31 P3 C33 101.9(5) . . ?
C32 P3 C33 113.8(4) . . ?
C31 P3 Pt1A 99.5(3) . . ?
C32 P3 Pt1A 116.0(3) . . ?
C33 P3 Pt1A 116.2(3) . . ?
C31 P3 Pt1B 100.4(3) . . ?
C32 P3 Pt1B 104.1(4) . . ?
C33 P3 Pt1B 127.5(3) . . ?
C16 N11 C12 118.7(7) . . ?
C16 N11 Pt1B 122.0(5) . . ?
C12 N11 Pt1B 117.9(5) . . ?
C16 N11 Pt1A 121.3(5) . . ?
C12 N11 Pt1A 119.9(5) . . ?
N11 C12 C13 120.2(7) . . ?
N11 C12 C21 119.6(7) . . ?
C13 C12 C21 120.2(7) . . ?
C14 C13 C12 118.9(8) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 120.7(7) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 118.6(8) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
N11 C16 C15 122.7(7) . . ?
N11 C16 C31 118.3(7) . . ?
C15 C16 C31 118.8(8) . . ?
C12 C21 P2 116.2(5) . . ?
C12 C21 H21 121.9 . . ?
P2 C21 H21 121.9 . . ?
C26 C22 C24 109.1(9) . . ?
C26 C22 C25 106.9(8) . . ?
C24 C22 C25 109.4(7) . . ?
C26 C22 P2 105.9(6) . . ?
C24 C22 P2 112.8(5) . . ?
C25 C22 P2 112.4(7) . . ?
C28 C23 C27 108.7(7) . . ?
C28 C23 C29 110.9(9) . . ?
C27 C23 C29 108.9(8) . . ?
C28 C23 P2 105.4(7) . . ?
C27 C23 P2 111.4(6) . . ?
C29 C23 P2 111.5(6) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C16 C31 P3 112.7(7) . . ?
C16 C31 H31A 109.1 . . ?
P3 C31 H31A 109.1 . . ?
C16 C31 H31B 109.1 . . ?
P3 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C36 C32 C35 110.8(9) . . ?
C36 C32 C34 110.1(12) . . ?
C35 C32 C34 108.0(7) . . ?
C36 C32 P3 110.0(6) . . ?
C35 C32 P3 114.7(8) . . ?
C34 C32 P3 103.0(8) . . ?
C39 C33 C38 109.4(8) . . ?
C39 C33 C37 107.1(8) . . ?
C38 C33 C37 108.8(8) . . ?
C39 C33 P3 107.4(7) . . ?
C38 C33 P3 113.6(6) . . ?
C37 C33 P3 110.3(6) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C39 H39A 109.5 . . ?
C33 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C33 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
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
Pt1A N11 2.021(6) . ?
Pt1A P3 2.287(2) . ?
Pt1A P2 2.3115(19) . ?
Pt1A Cl1 2.333(3) . ?
Pt1B N11 2.015(7) . ?
Pt1B P3 2.339(4) . ?
Pt1B P2 2.346(4) . ?
Pt1B Cl1 2.425(4) . ?
P2 C21 1.765(8) . ?
P2 C23 1.875(8) . ?
P2 C22 1.877(7) . ?
P3 C31 1.825(10) . ?
P3 C32 1.862(9) . ?
P3 C33 1.882(9) . ?
N11 C16 1.366(10) . ?
N11 C12 1.384(9) . ?
C12 C13 1.414(11) . ?
C12 C21 1.428(11) . ?
C13 C14 1.382(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(12) . ?
C15 H15 0.9500 . ?
C16 C31 1.496(12) . ?
C21 H21 0.9500 . ?
C22 C26 1.524(15) . ?
C22 C24 1.530(9) . ?
C22 C25 1.538(14) . ?
C23 C28 1.522(12) . ?
C23 C27 1.528(13) . ?
C23 C29 1.527(12) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C36 1.503(18) . ?
C32 C35 1.523(12) . ?
C32 C34 1.543(11) . ?
C33 C39 1.519(13) . ?
C33 C38 1.529(12) . ?
C33 C37 1.553(14) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P3 Pt1A Cl1 Pt1B -90.0(4) . . . . ?
P2 Pt1A Cl1 Pt1B 88.1(4) . . . . ?
N11 Pt1B Cl1 Pt1A 0.3(5) . . . . ?
P3 Pt1B Cl1 Pt1A 77.0(4) . . . . ?
P2 Pt1B Cl1 Pt1A -78.8(4) . . . . ?
N11 Pt1A P2 C21 2.6(4) . . . . ?
P3 Pt1A P2 C21 -4.2(9) . . . . ?
Cl1 Pt1A P2 C21 -173.9(3) . . . . ?
N11 Pt1A P2 C23 117.0(3) . . . . ?
P3 Pt1A P2 C23 110.3(9) . . . . ?
Cl1 Pt1A P2 C23 -59.5(3) . . . . ?
N11 Pt1A P2 C22 -109.9(4) . . . . ?
P3 Pt1A P2 C22 -116.6(9) . . . . ?
Cl1 Pt1A P2 C22 73.6(4) . . . . ?
N11 Pt1A P2 Pt1B 82.3(4) . . . . ?
P3 Pt1A P2 Pt1B 75.6(9) . . . . ?
Cl1 Pt1A P2 Pt1B -94.2(4) . . . . ?
N11 Pt1B P2 C21 17.6(4) . . . . ?
P3 Pt1B P2 C21 76.8(6) . . . . ?
Cl1 Pt1B P2 C21 175.0(3) . . . . ?
N11 Pt1B P2 C23 127.2(4) . . . . ?
P3 Pt1B P2 C23 -173.5(6) . . . . ?
Cl1 Pt1B P2 C23 -75.3(4) . . . . ?
N11 Pt1B P2 C22 -98.1(5) . . . . ?
P3 Pt1B P2 C22 -38.9(7) . . . . ?
Cl1 Pt1B P2 C22 59.3(4) . . . . ?
N11 Pt1B P2 Pt1A -84.5(4) . . . . ?
P3 Pt1B P2 Pt1A -25.3(5) . . . . ?
Cl1 Pt1B P2 Pt1A 72.9(4) . . . . ?
N11 Pt1A P3 C31 12.9(5) . . . . ?
P2 Pt1A P3 C31 19.6(10) . . . . ?
Cl1 Pt1A P3 C31 -170.6(5) . . . . ?
N11 Pt1A P3 C32 -101.0(4) . . . . ?
P2 Pt1A P3 C32 -94.3(9) . . . . ?
Cl1 Pt1A P3 C32 75.5(4) . . . . ?
N11 Pt1A P3 C33 121.3(4) . . . . ?
P2 Pt1A P3 C33 128.0(8) . . . . ?
Cl1 Pt1A P3 C33 -62.2(3) . . . . ?
N11 Pt1A P3 Pt1B -82.1(4) . . . . ?
P2 Pt1A P3 Pt1B -75.4(9) . . . . ?
Cl1 Pt1A P3 Pt1B 94.4(4) . . . . ?
N11 Pt1B P3 C31 -2.5(6) . . . . ?
P2 Pt1B P3 C31 -61.7(7) . . . . ?
Cl1 Pt1B P3 C31 -160.2(5) . . . . ?
N11 Pt1B P3 C32 -112.8(5) . . . . ?
P2 Pt1B P3 C32 -172.0(6) . . . . ?
Cl1 Pt1B P3 C32 89.6(4) . . . . ?
N11 Pt1B P3 C33 111.4(4) . . . . ?
P2 Pt1B P3 C33 52.2(7) . . . . ?
Cl1 Pt1B P3 C33 -46.3(5) . . . . ?
N11 Pt1B P3 Pt1A 84.7(4) . . . . ?
P2 Pt1B P3 Pt1A 25.5(5) . . . . ?
Cl1 Pt1B P3 Pt1A -73.0(4) . . . . ?
P3 Pt1B N11 C16 13.0(8) . . . . ?
P2 Pt1B N11 C16 172.0(7) . . . . ?
Cl1 Pt1B N11 C16 91.1(9) . . . . ?
P3 Pt1B N11 C12 179.6(6) . . . . ?
P2 Pt1B N11 C12 -21.4(6) . . . . ?
Cl1 Pt1B N11 C12 -102.3(7) . . . . ?
P3 Pt1B N11 Pt1A -78.5(4) . . . . ?
P2 Pt1B N11 Pt1A 80.6(4) . . . . ?
Cl1 Pt1B N11 Pt1A -0.3(4) . . . . ?
P3 Pt1A N11 C16 -7.1(7) . . . . ?
P2 Pt1A N11 C16 174.1(7) . . . . ?
P3 Pt1A N11 C12 176.3(6) . . . . ?
P2 Pt1A N11 C12 -2.4(6) . . . . ?
P3 Pt1A N11 Pt1B 90.3(4) . . . . ?
P2 Pt1A N11 Pt1B -88.4(4) . . . . ?
C16 N11 C12 C13 2.8(12) . . . . ?
Pt1B N11 C12 C13 -164.3(6) . . . . ?
Pt1A N11 C12 C13 179.4(6) . . . . ?
C16 N11 C12 C21 -175.5(8) . . . . ?
Pt1B N11 C12 C21 17.4(10) . . . . ?
Pt1A N11 C12 C21 1.2(10) . . . . ?
N11 C12 C13 C14 -1.2(12) . . . . ?
C21 C12 C13 C14 177.0(8) . . . . ?
C12 C13 C14 C15 -0.3(13) . . . . ?
C13 C14 C15 C16 0.1(14) . . . . ?
C12 N11 C16 C15 -3.0(14) . . . . ?
Pt1B N11 C16 C15 163.5(8) . . . . ?
Pt1A N11 C16 C15 -179.6(7) . . . . ?
C12 N11 C16 C31 172.4(10) . . . . ?
Pt1B N11 C16 C31 -21.1(14) . . . . ?
Pt1A N11 C16 C31 -4.2(13) . . . . ?
C14 C15 C16 N11 1.6(15) . . . . ?
C14 C15 C16 C31 -173.8(10) . . . . ?
N11 C12 C21 P2 1.5(10) . . . . ?
C13 C12 C21 P2 -176.7(6) . . . . ?
C23 P2 C21 C12 -126.4(7) . . . . ?
C22 P2 C21 C12 111.9(7) . . . . ?
Pt1A P2 C21 C12 -2.9(7) . . . . ?
Pt1B P2 C21 C12 -15.2(7) . . . . ?
C21 P2 C22 C26 -65.7(7) . . . . ?
C23 P2 C22 C26 177.4(7) . . . . ?
Pt1A P2 C22 C26 42.0(7) . . . . ?
Pt1B P2 C22 C26 45.1(8) . . . . ?
C21 P2 C22 C24 53.6(8) . . . . ?
C23 P2 C22 C24 -63.3(8) . . . . ?
Pt1A P2 C22 C24 161.2(7) . . . . ?
Pt1B P2 C22 C24 164.3(6) . . . . ?
C21 P2 C22 C25 177.9(7) . . . . ?
C23 P2 C22 C25 61.0(7) . . . . ?
Pt1A P2 C22 C25 -74.5(7) . . . . ?
Pt1B P2 C22 C25 -71.4(8) . . . . ?
C21 P2 C23 C28 66.8(7) . . . . ?
C22 P2 C23 C28 -175.7(7) . . . . ?
Pt1A P2 C23 C28 -44.1(7) . . . . ?
Pt1B P2 C23 C28 -36.8(7) . . . . ?
C21 P2 C23 C27 -50.9(7) . . . . ?
C22 P2 C23 C27 66.6(7) . . . . ?
Pt1A P2 C23 C27 -161.9(5) . . . . ?
Pt1B P2 C23 C27 -154.5(5) . . . . ?
C21 P2 C23 C29 -172.8(8) . . . . ?
C22 P2 C23 C29 -55.3(8) . . . . ?
Pt1A P2 C23 C29 76.2(8) . . . . ?
Pt1B P2 C23 C29 83.6(8) . . . . ?
N11 C16 C31 P3 16.7(15) . . . . ?
C15 C16 C31 P3 -167.8(8) . . . . ?
C32 P3 C31 C16 102.2(9) . . . . ?
C33 P3 C31 C16 -138.2(9) . . . . ?
Pt1A P3 C31 C16 -18.7(10) . . . . ?
Pt1B P3 C31 C16 -6.1(10) . . . . ?
C31 P3 C32 C36 -172.8(7) . . . . ?
C33 P3 C32 C36 75.7(8) . . . . ?
Pt1A P3 C32 C36 -63.0(7) . . . . ?
Pt1B P3 C32 C36 -67.2(7) . . . . ?
C31 P3 C32 C35 61.6(8) . . . . ?
C33 P3 C32 C35 -49.9(9) . . . . ?
Pt1A P3 C32 C35 171.4(6) . . . . ?
Pt1B P3 C32 C35 167.2(6) . . . . ?
C31 P3 C32 C34 -55.4(10) . . . . ?
C33 P3 C32 C34 -167.0(9) . . . . ?
Pt1A P3 C32 C34 54.3(10) . . . . ?
Pt1B P3 C32 C34 50.2(10) . . . . ?
C31 P3 C33 C39 75.9(7) . . . . ?
C32 P3 C33 C39 -169.7(7) . . . . ?
Pt1A P3 C33 C39 -31.1(7) . . . . ?
Pt1B P3 C33 C39 -37.3(8) . . . . ?
C31 P3 C33 C38 -45.2(8) . . . . ?
C32 P3 C33 C38 69.2(9) . . . . ?
Pt1A P3 C33 C38 -152.2(6) . . . . ?
Pt1B P3 C33 C38 -158.4(6) . . . . ?
C31 P3 C33 C37 -167.7(7) . . . . ?
C32 P3 C33 C37 -53.3(8) . . . . ?
Pt1A P3 C33 C37 85.3(6) . . . . ?
Pt1B P3 C33 C37 79.1(7) . . . . ?
