#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:25:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179789 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/85/7008512.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_7008512
loop_
_publ_author_name
'Siemeling, Ulrich'
'Bausch, Kirstin'
'Fink, Heinrich'
'Bruhn, Clemens'
'Baldus, Marc'
'Angerstein, Brigitta'
'Plessow, Regina'
'Brockhinke, Andreas'
_publ_section_title
;
 Platinum(II) 1,10-phenanthroline complexes of acetylides containing
 redox-active groups.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2365
_journal_page_last               2374
_journal_paper_doi               10.1039/b503794h
_journal_year                    2005
_chemical_formula_moiety         'C38 H36 Cl2 N2 Pt, 2(C1 H1 Cl3)'
_chemical_formula_sum            'C40 H38 Cl8 N2 Pt'
_chemical_formula_weight         1025.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.134(6)
_cell_angle_beta                 99.895(6)
_cell_angle_gamma                95.782(6)
_cell_formula_units_Z            2
_cell_length_a                   10.3536(8)
_cell_length_b                   14.2486(11)
_cell_length_c                   14.9567(11)
_cell_measurement_reflns_used    28264
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      1.47
_cell_volume                     2112.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      ' 210 frames, detector distance = 110 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23178
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.47
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           30
_diffrn_source_power             1.50
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    3.858
_exptl_absorpt_correction_T_max  0.4623
_exptl_absorpt_correction_T_min  0.2465
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-red (Stoe, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.001
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.00182(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         7356
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0454P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                6621
_reflns_number_total             7356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b503794h.txt
_cod_data_source_block           i0002
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008512
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.6748(4) 0.5442(3) 0.3522(3) 0.0436(9) Uani 1 1 d . . .
H1A H 0.6045 0.5271 0.2995 0.052 Uiso 1 1 calc R . .
C2 C 0.7741(4) 0.6189(3) 0.3540(3) 0.0450(9) Uani 1 1 d . . .
C3 C 0.8762(4) 0.6458(3) 0.4314(3) 0.0436(9) Uani 1 1 d . . .
C4 C 0.8790(4) 0.5932(3) 0.5041(3) 0.0404(8) Uani 1 1 d . . .
C5 C 0.9805(4) 0.6117(3) 0.5849(3) 0.0468(9) Uani 1 1 d . . .
H5A H 1.0529 0.6610 0.5925 0.056 Uiso 1 1 calc R . .
C6 C 0.9748(4) 0.5594(3) 0.6514(3) 0.0466(9) Uani 1 1 d . . .
H6A H 1.0439 0.5731 0.7048 0.056 Uiso 1 1 calc R . .
C7 C 0.8696(4) 0.4853(3) 0.6437(3) 0.0413(8) Uani 1 1 d . . .
C8 C 0.8553(4) 0.4304(3) 0.7128(3) 0.0444(9) Uani 1 1 d . A .
C9 C 0.7455(4) 0.3608(3) 0.6977(3) 0.0473(10) Uani 1 1 d . . .
C10 C 0.6532(4) 0.3461(3) 0.6155(3) 0.0463(9) Uani 1 1 d . A .
H10A H 0.5790 0.2977 0.6056 0.056 Uiso 1 1 calc R . .
C11 C 0.7698(4) 0.4656(3) 0.5646(2) 0.0377(8) Uani 1 1 d . A .
C12 C 0.7750(4) 0.5200(3) 0.4941(2) 0.0375(8) Uani 1 1 d . . .
C13 C 0.9776(5) 0.7259(3) 0.4421(3) 0.0489(10) Uani 1 1 d . . .
C14 C 1.0602(5) 0.7929(3) 0.4606(3) 0.0537(11) Uani 1 1 d . . .
C15 C 1.1622(5) 0.8760(3) 0.4874(3) 0.0533(11) Uani 1 1 d . . .
C16 C 1.1433(5) 0.9582(4) 0.4518(4) 0.0641(13) Uani 1 1 d . . .
H16A H 1.0638 0.9598 0.4100 0.077 Uiso 1 1 calc R . .
C17 C 1.2409(6) 1.0374(4) 0.4778(5) 0.0771(16) Uani 1 1 d . . .
H17A H 1.2281 1.0935 0.4537 0.093 Uiso 1 1 calc R . .
C18 C 1.3559(6) 1.0355(4) 0.5380(5) 0.0761(16) Uani 1 1 d . . .
H18A H 1.4218 1.0906 0.5561 0.091 Uiso 1 1 calc R . .
C19 C 1.3764(6) 0.9536(5) 0.5724(4) 0.0791(16) Uani 1 1 d . . .
H19A H 1.4570 0.9521 0.6132 0.095 Uiso 1 1 calc R . .
C20 C 1.2793(6) 0.8740(4) 0.5475(4) 0.0689(14) Uani 1 1 d . . .
H20A H 1.2929 0.8180 0.5716 0.083 Uiso 1 1 calc R . .
C21 C 0.9566(5) 0.4481(3) 0.7962(3) 0.0510(10) Uani 1 1 d . . .
C22 C 1.0424(5) 0.4620(4) 0.8611(3) 0.0545(11) Uani 1 1 d . A .
C23 C 1.1521(5) 0.4759(4) 0.9386(3) 0.0521(11) Uani 1 1 d . . .
C24 C 1.2528(5) 0.5506(4) 0.9536(3) 0.0624(12) Uani 1 1 d . A .
H24A H 1.2484 0.5960 0.9147 0.075 Uiso 1 1 calc R . .
C25 C 1.3616(6) 0.5604(5) 1.0255(4) 0.0705(14) Uani 1 1 d . . .
H25A H 1.4319 0.6119 1.0354 0.085 Uiso 1 1 calc R A .
C26 C 1.3662(6) 0.4945(5) 1.0823(4) 0.0723(15) Uani 1 1 d . A .
H26A H 1.4402 0.5006 1.1314 0.087 Uiso 1 1 calc R . .
C27 C 1.2655(6) 0.4208(5) 1.0685(3) 0.0733(16) Uani 1 1 d . . .
H27A H 1.2700 0.3758 1.1079 0.088 Uiso 1 1 calc R A .
C28 C 1.1570(5) 0.4108(4) 0.9976(3) 0.0645(13) Uani 1 1 d . A .
H28A H 1.0862 0.3601 0.9890 0.077 Uiso 1 1 calc R . .
C29 C 0.7668(5) 0.6699(3) 0.2738(3) 0.0518(10) Uani 1 1 d . . .
H29A H 0.7189 0.6243 0.2163 0.062 Uiso 1 1 calc R . .
H29B H 0.8577 0.6887 0.2651 0.062 Uiso 1 1 calc R . .
C30 C 0.6980(6) 0.7593(4) 0.2879(4) 0.0723(16) Uani 1 1 d . . .
H30A H 0.7466 0.8054 0.3448 0.087 Uiso 1 1 calc R . .
H30B H 0.6074 0.7407 0.2972 0.087 Uiso 1 1 calc R . .
C31 C 0.6899(6) 0.8096(5) 0.2052(5) 0.088(2) Uani 1 1 d . . .
H31A H 0.6519 0.7611 0.1473 0.105 Uiso 1 1 calc R . .
H31B H 0.6287 0.8584 0.2124 0.105 Uiso 1 1 calc R . .
C32 C 0.8192(7) 0.8577(5) 0.1957(5) 0.095(2) Uani 1 1 d . . .
H32A H 0.8817 0.8096 0.1914 0.114 Uiso 1 1 calc R . .
H32B H 0.8553 0.9083 0.2525 0.114 Uiso 1 1 calc R . .
C33 C 0.8122(8) 0.9034(5) 0.1121(5) 0.098(2) Uani 1 1 d . . .
H33A H 0.7512 0.9516 0.1159 0.117 Uiso 1 1 calc R . .
H33B H 0.7804 0.8534 0.0553 0.117 Uiso 1 1 calc R . .
H33C H 0.9005 0.9346 0.1110 0.117 Uiso 1 1 calc R . .
C39 C 0.8722(5) 0.8001(4) 0.7532(4) 0.0723(14) Uani 1 1 d . . .
H39 H 0.8145 0.7479 0.7040 0.087 Uiso 1 1 calc R . .
C40 C 1.4413(5) 0.7875(4) 0.8103(4) 0.0625(12) Uani 1 1 d . . .
H40 H 1.5014 0.7659 0.7671 0.075 Uiso 1 1 calc R . .
Cl1 Cl 0.39694(10) 0.39461(8) 0.29456(7) 0.0479(2) Uani 1 1 d . . .
Cl2 Cl 0.38945(11) 0.26806(8) 0.45250(8) 0.0529(2) Uani 1 1 d . . .
Cl3 Cl 0.7723(2) 0.88015(16) 0.7971(2) 0.1328(9) Uani 1 1 d . . .
Cl4 Cl 0.98919(17) 0.85713(13) 0.70151(13) 0.0915(5) Uani 1 1 d . . .
Cl5 Cl 0.9522(2) 0.74576(18) 0.83927(12) 0.1072(6) Uani 1 1 d . . .
Cl6 Cl 1.28454(16) 0.72008(16) 0.76637(13) 0.0999(5) Uani 1 1 d . . .
Cl7 Cl 1.4331(2) 0.90977(13) 0.81554(15) 0.1064(6) Uani 1 1 d . . .
Cl8 Cl 1.50534(19) 0.76675(17) 0.91856(13) 0.1040(6) Uani 1 1 d . . .
N1 N 0.6721(3) 0.4956(2) 0.4193(2) 0.0397(7) Uani 1 1 d . . .
N2 N 0.6627(3) 0.3963(2) 0.5495(2) 0.0397(7) Uani 1 1 d . . .
Pt Pt 0.534777(15) 0.390218(10) 0.430588(9) 0.03728(7) Uani 1 1 d . A .
C34 C 0.7242(5) 0.2996(4) 0.7678(3) 0.0576(12) Uani 1 1 d D A .
H34A H 0.7449 0.3417 0.8308 0.080 Uiso 0.41(2) 1 calc PR . .
H34B H 0.6296 0.2719 0.7552 0.080 Uiso 0.41(2) 1 calc PR . .
C35A C 0.806(3) 0.220(2) 0.766(2) 0.062(6) Uani 0.41(2) 1 d PD . .
H35A H 0.8955 0.2449 0.7589 0.075 Uiso 0.41(2) 1 calc PR A .
H35B H 0.7674 0.1690 0.7100 0.075 Uiso 0.41(2) 1 calc PR . .
C36A C 0.823(2) 0.1711(17) 0.8489(17) 0.080(6) Uani 0.41(2) 1 d PD A .
H36A H 0.8681 0.1138 0.8329 0.096 Uiso 0.41(2) 1 calc PR . .
H36B H 0.8830 0.2165 0.9017 0.096 Uiso 0.41(2) 1 calc PR . .
C37A C 0.705(3) 0.1407(14) 0.8798(13) 0.079(7) Uani 0.41(2) 1 d P . .
H37A H 0.6448 0.0956 0.8271 0.095 Uiso 0.41(2) 1 calc PR A .
H37B H 0.6607 0.1980 0.8970 0.095 Uiso 0.41(2) 1 calc PR . .
C38A C 0.726(5) 0.093(3) 0.960(2) 0.087(11) Uani 0.41(2) 1 d P A .
H38A H 0.7696 0.0361 0.9436 0.104 Uiso 0.41(2) 1 calc PR . .
H38B H 0.6397 0.0732 0.9743 0.104 Uiso 0.41(2) 1 calc PR . .
H38C H 0.7808 0.1383 1.0135 0.104 Uiso 0.41(2) 1 calc PR . .
C34B C 0.7242 0.2996 0.7678 0.050 Uiso 0.00 1 d PD A 1
H34C H 0.6287 0.2895 0.7696 0.080 Uiso 0.59(2) 1 calc PR B 1
H34D H 0.7723 0.3344 0.8304 0.080 Uiso 0.59(2) 1 calc PR B 1
C35B C 0.772(3) 0.2020(17) 0.7437(17) 0.111(10) Uani 0.59(2) 1 d PD A 1
H35C H 0.8694 0.2118 0.7488 0.133 Uiso 0.59(2) 1 calc PR B 1
H35D H 0.7315 0.1702 0.6786 0.133 Uiso 0.59(2) 1 calc PR B 1
C36B C 0.736(2) 0.1357(9) 0.8096(9) 0.091(6) Uani 0.59(2) 1 d PD A 1
H36C H 0.7648 0.0721 0.7899 0.109 Uiso 0.59(2) 1 calc PR B 1
H36D H 0.6383 0.1252 0.8028 0.109 Uiso 0.59(2) 1 calc PR B 1
C37B C 0.7998(17) 0.1776(9) 0.9154(9) 0.073(4) Uani 0.59(2) 1 d P A 1
H37C H 0.8964 0.1953 0.9219 0.088 Uiso 0.59(2) 1 calc PR B 1
H37D H 0.7621 0.2368 0.9380 0.088 Uiso 0.59(2) 1 calc PR B 1
C38B C 0.774(3) 0.1035(19) 0.9747(18) 0.095(9) Uani 0.59(2) 1 d P A 1
H38D H 0.7524 0.0386 0.9349 0.114 Uiso 0.59(2) 1 calc PR B 1
H38E H 0.6998 0.1186 1.0053 0.114 Uiso 0.59(2) 1 calc PR B 1
H38F H 0.8535 0.1061 1.0220 0.114 Uiso 0.59(2) 1 calc PR B 1
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'
Cl Cl 0.1484 0.1585 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.1430
0 0 1 0.1330
0 1 0 0.1230
0 -1 0 0.0970
-1 0 0 0.2690
1 0 0 0.2740
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
N1 C1 C2 124.3(4) . . ?
N1 C1 H1A 117.9 . . ?
C2 C1 H1A 117.9 . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 C29 121.7(4) . . ?
C1 C2 C29 119.8(4) . . ?
C2 C3 C4 119.0(4) . . ?
C2 C3 C13 122.2(4) . . ?
C4 C3 C13 118.8(4) . . ?
C12 C4 C5 118.7(3) . . ?
C12 C4 C3 117.2(4) . . ?
C5 C4 C3 124.1(4) . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
C5 C6 C7 122.1(4) . . ?
C5 C6 H6A 118.9 . . ?
C7 C6 H6A 118.9 . . ?
C11 C7 C6 118.2(3) . . ?
C11 C7 C8 117.0(4) . . ?
C6 C7 C8 124.7(4) . . ?
C9 C8 C7 119.2(4) . . ?
C9 C8 C21 121.7(4) . . ?
C7 C8 C21 119.1(4) . . ?
C8 C9 C10 118.9(4) . . ?
C8 C9 C34 122.1(4) . . ?
C10 C9 C34 119.0(4) . . ?
N2 C10 C9 123.7(4) . . ?
N2 C10 H10A 118.2 . . ?
C9 C10 H10A 118.2 . . ?
N2 C11 C7 123.6(3) . . ?
N2 C11 C12 116.3(3) . . ?
C7 C11 C12 120.1(4) . . ?
N1 C12 C4 123.9(3) . . ?
N1 C12 C11 115.7(3) . . ?
C4 C12 C11 120.4(4) . . ?
C14 C13 C3 172.9(5) . . ?
C13 C14 C15 177.7(5) . . ?
C20 C15 C16 119.7(5) . . ?
C20 C15 C14 120.4(4) . . ?
C16 C15 C14 119.9(5) . . ?
C17 C16 C15 119.7(5) . . ?
C17 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
C18 C17 C16 120.4(5) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C19 120.3(5) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C20 C19 C18 119.9(6) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C20 C15 119.9(5) . . ?
C19 C20 H20A 120.0 . . ?
C15 C20 H20A 120.0 . . ?
C22 C21 C8 177.0(5) . . ?
C21 C22 C23 177.2(5) . . ?
C24 C23 C28 119.7(4) . . ?
C24 C23 C22 120.8(4) . . ?
C28 C23 C22 119.5(5) . . ?
C23 C24 C25 120.4(5) . . ?
C23 C24 H24A 119.8 . . ?
C25 C24 H24A 119.8 . . ?
C26 C25 C24 119.2(6) . . ?
C26 C25 H25A 120.4 . . ?
C24 C25 H25A 120.4 . . ?
C27 C26 C25 120.6(5) . . ?
C27 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
C26 C27 C28 120.5(5) . . ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 . . ?
C27 C28 C23 119.5(5) . . ?
C27 C28 H28A 120.2 . . ?
C23 C28 H28A 120.2 . . ?
C2 C29 C30 113.3(4) . . ?
C2 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
C2 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 C31 112.7(4) . . ?
C29 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C32 C31 C30 114.0(5) . . ?
C32 C31 H31A 108.7 . . ?
C30 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C31 C32 C33 114.0(6) . . ?
C31 C32 H32A 108.7 . . ?
C33 C32 H32A 108.7 . . ?
C31 C32 H32B 108.7 . . ?
C33 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Cl3 C39 Cl5 111.7(3) . . ?
Cl3 C39 Cl4 111.1(3) . . ?
Cl5 C39 Cl4 110.3(3) . . ?
Cl3 C39 H39 107.9 . . ?
Cl5 C39 H39 107.9 . . ?
Cl4 C39 H39 107.9 . . ?
Cl8 C40 Cl7 111.1(3) . . ?
Cl8 C40 Cl6 110.3(3) . . ?
Cl7 C40 Cl6 110.4(3) . . ?
Cl8 C40 H40 108.3 . . ?
Cl7 C40 H40 108.3 . . ?
Cl6 C40 H40 108.3 . . ?
C1 N1 C12 117.2(3) . . ?
C1 N1 Pt 129.6(3) . . ?
C12 N1 Pt 113.2(2) . . ?
C10 N2 C11 117.6(3) . . ?
C10 N2 Pt 129.2(3) . . ?
C11 N2 Pt 113.2(2) . . ?
N2 Pt N1 81.59(12) . . ?
N2 Pt Cl1 175.62(9) . . ?
N1 Pt Cl1 94.21(9) . . ?
N2 Pt Cl2 94.18(9) . . ?
N1 Pt Cl2 175.69(9) . . ?
Cl1 Pt Cl2 90.03(4) . . ?
C35A C34 C9 113.6(10) . . ?
C35A C34 H34A 108.8 . . ?
C9 C34 H34A 108.8 . . ?
C35A C34 H34B 108.8 . . ?
C9 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35A C36A 118.4(16) . . ?
C34 C35A H35A 107.7 . . ?
C36A C35A H35A 107.7 . . ?
C34 C35A H35B 107.7 . . ?
C36A C35A H35B 107.7 . . ?
H35A C35A H35B 107.1 . . ?
C37A C36A C35A 117.0(19) . . ?
C37A C36A H36A 108.0 . . ?
C35A C36A H36A 108.0 . . ?
C37A C36A H36B 108.0 . . ?
C35A C36A H36B 108.0 . . ?
H36A C36A H36B 107.3 . . ?
C36A C37A C38A 115(2) . . ?
C36A C37A H37A 108.4 . . ?
C38A C37A H37A 108.4 . . ?
C36A C37A H37B 108.4 . . ?
C38A C37A H37B 108.4 . . ?
H37A C37A H37B 107.5 . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C36B C35B H35C 109.4 . . ?
C36B C35B H35D 109.4 . . ?
H35C C35B H35D 108.0 . . ?
C35B C36B C37B 113.9(16) . . ?
C35B C36B H36C 108.8 . . ?
C37B C36B H36C 108.8 . . ?
C35B C36B H36D 108.8 . . ?
C37B C36B H36D 108.8 . . ?
H36C C36B H36D 107.7 . . ?
C38B C37B C36B 111.2(15) . . ?
C38B C37B H37C 109.4 . . ?
C36B C37B H37C 109.4 . . ?
C38B C37B H37D 109.4 . . ?
C36B C37B H37D 109.4 . . ?
H37C C37B H37D 108.0 . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 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
C1 N1 1.329(5) . ?
C1 C2 1.396(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.391(6) . ?
C2 C29 1.514(5) . ?
C3 C4 1.432(5) . ?
C3 C13 1.435(6) . ?
C4 C12 1.388(6) . ?
C4 C5 1.422(6) . ?
C5 C6 1.358(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.412(6) . ?
C6 H6A 0.9500 . ?
C7 C11 1.393(5) . ?
C7 C8 1.429(5) . ?
C8 C9 1.387(6) . ?
C8 C21 1.448(6) . ?
C9 C10 1.388(6) . ?
C9 C34 1.517(5) . ?
C10 N2 1.336(5) . ?
C10 H10A 0.9500 . ?
C11 N2 1.365(5) . ?
C11 C12 1.429(5) . ?
C12 N1 1.368(5) . ?
C13 C14 1.171(6) . ?
C14 C15 1.449(7) . ?
C15 C20 1.386(7) . ?
C15 C16 1.393(6) . ?
C16 C17 1.383(8) . ?
C16 H16A 0.9500 . ?
C17 C18 1.369(9) . ?
C17 H17A 0.9500 . ?
C18 C19 1.384(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.384(8) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.168(6) . ?
C22 C23 1.445(6) . ?
C23 C24 1.369(8) . ?
C23 C28 1.397(6) . ?
C24 C25 1.392(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.382(8) . ?
C25 H25A 0.9500 . ?
C26 C27 1.361(9) . ?
C26 H26A 0.9500 . ?
C27 C28 1.381(7) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30 1.517(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.539(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.484(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.511(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C39 Cl3 1.728(6) . ?
C39 Cl5 1.757(6) . ?
C39 Cl4 1.759(6) . ?
C39 H39 1.0000 . ?
C40 Cl8 1.733(5) . ?
C40 Cl7 1.740(5) . ?
C40 Cl6 1.750(5) . ?
C40 H40 1.0000 . ?
Cl1 Pt 2.2911(10) . ?
Cl2 Pt 2.2942(10) . ?
N1 Pt 2.013(3) . ?
N2 Pt 2.009(3) . ?
C34 C35A 1.49(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35A C36A 1.52(3) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A C37A 1.43(3) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A C38A 1.48(4) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C35B C36B 1.56(2) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B C37B 1.58(3) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B C38B 1.54(3) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 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
N1 C1 C2 C3 -1.1(6) . . . . ?
N1 C1 C2 C29 -179.6(4) . . . . ?
C1 C2 C3 C4 2.8(6) . . . . ?
C29 C2 C3 C4 -178.6(4) . . . . ?
C1 C2 C3 C13 -175.8(4) . . . . ?
C29 C2 C3 C13 2.8(6) . . . . ?
C2 C3 C4 C12 -2.5(6) . . . . ?
C13 C3 C4 C12 176.1(4) . . . . ?
C2 C3 C4 C5 177.7(4) . . . . ?
C13 C3 C4 C5 -3.7(6) . . . . ?
C12 C4 C5 C6 -0.8(6) . . . . ?
C3 C4 C5 C6 179.0(4) . . . . ?
C4 C5 C6 C7 0.0(6) . . . . ?
C5 C6 C7 C11 0.6(6) . . . . ?
C5 C6 C7 C8 -177.4(4) . . . . ?
C11 C7 C8 C9 0.6(6) . . . . ?
C6 C7 C8 C9 178.6(4) . . . . ?
C11 C7 C8 C21 179.8(4) . . . . ?
C6 C7 C8 C21 -2.1(6) . . . . ?
C7 C8 C9 C10 0.5(6) . . . . ?
C21 C8 C9 C10 -178.8(4) . . . . ?
C7 C8 C9 C34 179.8(4) . . . . ?
C21 C8 C9 C34 0.5(6) . . . . ?
C8 C9 C10 N2 -0.8(6) . . . . ?
C34 C9 C10 N2 179.8(4) . . . . ?
C6 C7 C11 N2 -179.5(4) . . . . ?
C8 C7 C11 N2 -1.3(6) . . . . ?
C6 C7 C11 C12 -0.4(5) . . . . ?
C8 C7 C11 C12 177.7(3) . . . . ?
C5 C4 C12 N1 -179.8(4) . . . . ?
C3 C4 C12 N1 0.4(6) . . . . ?
C5 C4 C12 C11 0.9(6) . . . . ?
C3 C4 C12 C11 -178.9(3) . . . . ?
N2 C11 C12 N1 -0.5(5) . . . . ?
C7 C11 C12 N1 -179.7(3) . . . . ?
N2 C11 C12 C4 178.8(3) . . . . ?
C7 C11 C12 C4 -0.3(6) . . . . ?
C20 C15 C16 C17 -0.8(7) . . . . ?
C14 C15 C16 C17 179.9(5) . . . . ?
C15 C16 C17 C18 0.1(8) . . . . ?
C16 C17 C18 C19 0.9(9) . . . . ?
C17 C18 C19 C20 -1.3(9) . . . . ?
C18 C19 C20 C15 0.6(9) . . . . ?
C16 C15 C20 C19 0.4(8) . . . . ?
C14 C15 C20 C19 179.8(5) . . . . ?
C28 C23 C24 C25 1.8(7) . . . . ?
C22 C23 C24 C25 -176.5(5) . . . . ?
C23 C24 C25 C26 -0.7(8) . . . . ?
C24 C25 C26 C27 -0.2(9) . . . . ?
C25 C26 C27 C28 -0.1(9) . . . . ?
C26 C27 C28 C23 1.3(8) . . . . ?
C24 C23 C28 C27 -2.1(8) . . . . ?
C22 C23 C28 C27 176.2(5) . . . . ?
C3 C2 C29 C30 -86.1(6) . . . . ?
C1 C2 C29 C30 92.4(5) . . . . ?
C2 C29 C30 C31 -179.3(5) . . . . ?
C29 C30 C31 C32 -70.1(8) . . . . ?
C30 C31 C32 C33 177.4(6) . . . . ?
C2 C1 N1 C12 -1.0(6) . . . . ?
C2 C1 N1 Pt 177.4(3) . . . . ?
C4 C12 N1 C1 1.4(6) . . . . ?
C11 C12 N1 C1 -179.3(3) . . . . ?
C4 C12 N1 Pt -177.4(3) . . . . ?
C11 C12 N1 Pt 1.9(4) . . . . ?
C9 C10 N2 C11 0.1(6) . . . . ?
C9 C10 N2 Pt -176.2(3) . . . . ?
C7 C11 N2 C10 1.0(6) . . . . ?
C12 C11 N2 C10 -178.1(3) . . . . ?
C7 C11 N2 Pt 177.9(3) . . . . ?
C12 C11 N2 Pt -1.2(4) . . . . ?
C10 N2 Pt N1 178.2(4) . . . . ?
C11 N2 Pt N1 1.7(3) . . . . ?
C10 N2 Pt Cl2 -2.6(3) . . . . ?
C11 N2 Pt Cl2 -179.1(2) . . . . ?
C1 N1 Pt N2 179.5(4) . . . . ?
C12 N1 Pt N2 -2.0(3) . . . . ?
C1 N1 Pt Cl1 -1.8(3) . . . . ?
C12 N1 Pt Cl1 176.7(2) . . . . ?
C8 C9 C34 C35A -77.8(15) . . . . ?
C10 C9 C34 C35A 101.5(15) . . . . ?
C9 C34 C35A C36A 163.3(18) . . . . ?
C34 C35A C36A C37A 49(4) . . . . ?
C35A C36A C37A C38A 179(2) . . . . ?
C35B C36B C37B C38B -173.0(19) . . . . ?
