#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/59/4305930.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_4305930
loop_
_publ_author_name
'Christopher J. Adams'
'Natalie Fey'
'Zoë A. Harrison'
'Igor V. Sazanovich'
'Michael Towrie'
'Julia A. Weinstein'
_publ_section_title
;
Photophysical Properties of Platinum(II)-Acetylide Complexes: the Effect
of a Strongly Electron-Accepting Diimine Ligand on Excited-State Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8242
_journal_page_last               8257
_journal_paper_doi               10.1021/ic800850h
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C30 H28 N2 Pt Cl2, C4 H10 O'
_chemical_formula_sum            'C34 H38 Cl2 N2 O Pt'
_chemical_formula_weight         756.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.6560(2)
_cell_length_b                   16.8528(2)
_cell_length_c                   23.1881(3)
_cell_measurement_reflns_used    26488
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0000
_cell_measurement_theta_min      2.1271
_cell_volume                     6508.91(14)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R'
_diffrn_measurement_method       '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  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            63943
_diffrn_reflns_theta_full        32.95
_diffrn_reflns_theta_max         32.95
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.510
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.596
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.525
_refine_diff_density_min         -2.169
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         11472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0424
_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)+(0.0301P)²+26.5666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                8204
_reflns_number_total             11472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800850h-file002_3.cif
_cod_data_source_block           mesBIANPtCl2
_cod_original_cell_volume        6508.90(14)
_cod_original_formula_sum        'C34 H38 Cl2 N2 O1 Pt1'
_cod_database_code               4305930
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Pt1 Pt 0.023166(9) 0.240947(8) 0.484391(7) 0.01765(4) Uani 1 1 d . . .
Cl1 Cl -0.03945(6) 0.31504(6) 0.55326(5) 0.0253(2) Uani 1 1 d . . .
Cl2 Cl 0.08940(6) 0.16967(6) 0.55323(5) 0.0258(2) Uani 1 1 d . . .
N1 N -0.0236(2) 0.30349(19) 0.41816(14) 0.0181(6) Uani 1 1 d . . .
N2 N 0.0682(2) 0.17689(19) 0.41800(15) 0.0187(6) Uani 1 1 d . . .
C11 C 0.0015(3) 0.2797(2) 0.3683(2) 0.0228(8) Uani 1 1 d . . .
C2 C -0.0114(3) 0.3031(3) 0.30829(19) 0.0235(8) Uani 1 1 d . . .
C3 C -0.0510(3) 0.3647(3) 0.2814(2) 0.0303(10) Uani 1 1 d . . .
H3A H -0.0769 0.4040 0.3025 0.036 Uiso 1 1 calc R . .
C4 C -0.0505(3) 0.3657(3) 0.2201(2) 0.0375(12) Uani 1 1 d . . .
H4A H -0.0775 0.4064 0.2011 0.045 Uiso 1 1 calc R . .
C5 C -0.0119(3) 0.3090(3) 0.1875(2) 0.0398(12) Uani 1 1 d . . .
H5A H -0.0134 0.3121 0.1475 0.048 Uiso 1 1 calc R . .
C6 C 0.0303(3) 0.2460(3) 0.2144(2) 0.0315(10) Uani 1 1 d . . .
C7 C 0.0729(3) 0.1832(3) 0.1872(2) 0.0397(12) Uani 1 1 d . . .
H7A H 0.0756 0.1812 0.1472 0.048 Uiso 1 1 calc R . .
C8 C 0.1099(3) 0.1253(3) 0.2193(2) 0.0356(11) Uani 1 1 d . . .
H8A H 0.1376 0.0851 0.2002 0.043 Uiso 1 1 calc R . .
C9 C 0.1076(3) 0.1244(3) 0.2805(2) 0.0303(10) Uani 1 1 d . . .
H9A H 0.1328 0.0843 0.3014 0.036 Uiso 1 1 calc R . .
C10 C 0.0670(3) 0.1845(3) 0.30798(19) 0.0239(8) Uani 1 1 d . . .
C1 C 0.0517(2) 0.2066(2) 0.36835(19) 0.0208(8) Uani 1 1 d . . .
C12 C 0.0288(3) 0.2451(3) 0.2749(2) 0.0265(9) Uani 1 1 d . . .
C13 C 0.1061(3) 0.1000(2) 0.42138(18) 0.0204(8) Uani 1 1 d . . .
C14 C 0.1893(3) 0.0955(2) 0.4249(2) 0.0248(9) Uani 1 1 d . . .
C15 C 0.2237(3) 0.0202(3) 0.4255(2) 0.0318(10) Uani 1 1 d . . .
H15A H 0.2793 0.0154 0.4273 0.038 Uiso 1 1 calc R . .
C16 C 0.1766(3) -0.0483(3) 0.4234(2) 0.0302(10) Uani 1 1 d . . .
C17 C 0.0942(3) -0.0408(3) 0.4220(2) 0.0271(9) Uani 1 1 d . . .
H17A H 0.0626 -0.0863 0.4221 0.033 Uiso 1 1 calc R . .
C18 C 0.0569(3) 0.0335(2) 0.42035(19) 0.0236(8) Uani 1 1 d . . .
C19 C 0.2397(3) 0.1701(3) 0.4273(3) 0.0377(12) Uani 1 1 d . . .
H19A H 0.2948 0.1562 0.4338 0.057 Uiso 1 1 calc R . .
H19B H 0.2211 0.2034 0.4581 0.057 Uiso 1 1 calc R . .
H19C H 0.2351 0.1981 0.3914 0.057 Uiso 1 1 calc R . .
C20 C 0.2152(4) -0.1296(3) 0.4227(3) 0.0412(13) Uani 1 1 d . . .
H20A H 0.2622 -0.1292 0.4466 0.062 Uiso 1 1 calc R . .
H20B H 0.2300 -0.1431 0.3839 0.062 Uiso 1 1 calc R . .
H20C H 0.1777 -0.1681 0.4371 0.062 Uiso 1 1 calc R . .
C21 C -0.0333(3) 0.0411(3) 0.4178(3) 0.0371(12) Uani 1 1 d . . .
H21A H -0.0574 -0.0093 0.4262 0.056 Uiso 1 1 calc R . .
H21B H -0.0491 0.0581 0.3800 0.056 Uiso 1 1 calc R . .
H21C H -0.0508 0.0795 0.4457 0.056 Uiso 1 1 calc R . .
C22 C -0.0759(2) 0.3712(2) 0.42068(17) 0.0180(7) Uani 1 1 d . . .
C23 C -0.0433(3) 0.4469(2) 0.42257(19) 0.0216(8) Uani 1 1 d . . .
C24 C -0.0963(3) 0.5114(2) 0.4233(2) 0.0255(9) Uani 1 1 d . . .
H24A H -0.0759 0.5627 0.4245 0.031 Uiso 1 1 calc R . .
C25 C -0.1785(3) 0.5002(3) 0.4222(2) 0.0273(9) Uani 1 1 d . . .
C26 C -0.2090(3) 0.4229(3) 0.4219(2) 0.0282(10) Uani 1 1 d . . .
H26A H -0.2643 0.4152 0.4224 0.034 Uiso 1 1 calc R . .
C27 C -0.1582(3) 0.3571(2) 0.4207(2) 0.0246(9) Uani 1 1 d . . .
C28 C 0.0467(3) 0.4596(3) 0.4232(3) 0.0333(11) Uani 1 1 d . . .
H28A H 0.0701 0.4285 0.4535 0.050 Uiso 1 1 calc R . .
H28B H 0.0580 0.5147 0.4296 0.050 Uiso 1 1 calc R . .
H28C H 0.0689 0.4435 0.3868 0.050 Uiso 1 1 calc R . .
C29 C -0.2353(3) 0.5702(3) 0.4211(3) 0.0390(12) Uani 1 1 d . . .
H29A H -0.2074 0.6171 0.4334 0.059 Uiso 1 1 calc R . .
H29B H -0.2795 0.5602 0.4466 0.059 Uiso 1 1 calc R . .
H29C H -0.2550 0.5777 0.3826 0.059 Uiso 1 1 calc R . .
C30 C -0.1912(3) 0.2736(3) 0.4195(3) 0.0357(12) Uani 1 1 d . . .
H30A H -0.2486 0.2753 0.4231 0.053 Uiso 1 1 calc R . .
H30B H -0.1689 0.2438 0.4509 0.053 Uiso 1 1 calc R . .
H30C H -0.1771 0.2488 0.3836 0.053 Uiso 1 1 calc R . .
C100 C 0.8264(6) 0.1655(8) 0.2490(6) 0.134(5) Uani 1 1 d . . .
H10C H 0.8487 0.2048 0.2237 0.202 Uiso 1 1 calc R . .
H10D H 0.8443 0.1751 0.2877 0.202 Uiso 1 1 calc R . .
H10E H 0.7688 0.1682 0.2476 0.202 Uiso 1 1 calc R . .
C101 C 0.8521(7) 0.0884(8) 0.2310(7) 0.134(5) Uani 1 1 d . . .
H10A H 0.8479 0.0850 0.1893 0.161 Uiso 1 1 calc R . .
H10B H 0.9082 0.0818 0.2411 0.161 Uiso 1 1 calc R . .
O100 O 0.8086(4) 0.0268(5) 0.2552(3) 0.092(2) Uani 1 1 d . . .
C102 C 0.8307(8) -0.0476(8) 0.2436(8) 0.159(6) Uani 1 1 d . . .
H10F H 0.8859 -0.0536 0.2561 0.191 Uiso 1 1 calc R . .
H10J H 0.8304 -0.0537 0.2020 0.191 Uiso 1 1 calc R . .
C103 C 0.7856(7) -0.1131(8) 0.2674(6) 0.134(5) Uani 1 1 d . . .
H10G H 0.7909 -0.1585 0.2427 0.201 Uiso 1 1 calc R . .
H10H H 0.7300 -0.0986 0.2704 0.201 Uiso 1 1 calc R . .
H10I H 0.8060 -0.1257 0.3051 0.201 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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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
N1 Pt1 N2 80.96(14) . . ?
N1 Pt1 Cl1 94.03(10) . . ?
N2 Pt1 Cl1 173.88(10) . . ?
N1 Pt1 Cl2 173.40(10) . . ?
N2 Pt1 Cl2 94.14(10) . . ?
Cl1 Pt1 Cl2 91.12(4) . . ?
C11 N1 C22 118.6(3) . . ?
C11 N1 Pt1 113.1(3) . . ?
C22 N1 Pt1 128.1(3) . . ?
C1 N2 C13 119.5(3) . . ?
C1 N2 Pt1 113.2(3) . . ?
C13 N2 Pt1 126.8(3) . . ?
N1 C11 C2 136.0(4) . . ?
N1 C11 C1 116.0(4) . . ?
C2 C11 C1 107.8(4) . . ?
C3 C2 C12 119.9(4) . . ?
C3 C2 C11 134.7(4) . . ?
C12 C2 C11 105.4(4) . . ?
C2 C3 C4 117.3(4) . . ?
C2 C3 H3A 121.3 . . ?
C4 C3 H3A 121.3 . . ?
C5 C4 C3 122.8(5) . . ?
C5 C4 H4A 118.6 . . ?
C3 C4 H4A 118.6 . . ?
C4 C5 C6 120.6(5) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C12 C6 C5 116.1(4) . . ?
C12 C6 C7 116.4(4) . . ?
C5 C6 C7 127.5(5) . . ?
C8 C7 C6 120.8(5) . . ?
C8 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C7 C8 C9 122.5(4) . . ?
C7 C8 H8A 118.8 . . ?
C9 C8 H8A 118.8 . . ?
C10 C9 C8 117.9(4) . . ?
C10 C9 H9A 121.0 . . ?
C8 C9 H9A 121.0 . . ?
C9 C10 C12 119.9(4) . . ?
C9 C10 C1 135.5(4) . . ?
C12 C10 C1 104.6(4) . . ?
N2 C1 C10 135.8(4) . . ?
N2 C1 C11 116.3(4) . . ?
C10 C1 C11 107.9(4) . . ?
C6 C12 C2 123.2(4) . . ?
C6 C12 C10 122.5(4) . . ?
C2 C12 C10 114.3(4) . . ?
C18 C13 C14 123.0(4) . . ?
C18 C13 N2 117.7(4) . . ?
C14 C13 N2 119.2(4) . . ?
C13 C14 C15 117.4(4) . . ?
C13 C14 C19 120.7(4) . . ?
C15 C14 C19 121.9(4) . . ?
C14 C15 C16 121.4(4) . . ?
C14 C15 H15A 119.3 . . ?
C16 C15 H15A 119.3 . . ?
C17 C16 C15 119.0(4) . . ?
C17 C16 C20 120.3(4) . . ?
C15 C16 C20 120.7(5) . . ?
C16 C17 C18 121.6(4) . . ?
C16 C17 H17A 119.2 . . ?
C18 C17 H17A 119.2 . . ?
C13 C18 C17 117.4(4) . . ?
C13 C18 C21 121.2(4) . . ?
C17 C18 C21 121.3(4) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 122.9(4) . . ?
C23 C22 N1 119.7(4) . . ?
C27 C22 N1 117.5(3) . . ?
C22 C23 C24 117.9(4) . . ?
C22 C23 C28 121.2(4) . . ?
C24 C23 C28 120.9(4) . . ?
C25 C24 C23 121.2(4) . . ?
C25 C24 H24A 119.4 . . ?
C23 C24 H24A 119.4 . . ?
C24 C25 C26 119.2(4) . . ?
C24 C25 C29 120.9(4) . . ?
C26 C25 C29 119.9(4) . . ?
C27 C26 C25 121.3(4) . . ?
C27 C26 H26A 119.3 . . ?
C25 C26 H26A 119.3 . . ?
C22 C27 C26 117.5(4) . . ?
C22 C27 C30 121.2(4) . . ?
C26 C27 C30 121.3(4) . . ?
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 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C101 C100 H10C 109.5 . . ?
C101 C100 H10D 109.5 . . ?
H10C C100 H10D 109.5 . . ?
C101 C100 H10E 109.5 . . ?
H10C C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
O100 C101 C100 114.0(10) . . ?
O100 C101 H10A 108.8 . . ?
C100 C101 H10A 108.8 . . ?
O100 C101 H10B 108.8 . . ?
C100 C101 H10B 108.8 . . ?
H10A C101 H10B 107.7 . . ?
C102 O100 C101 118.6(9) . . ?
O100 C102 C103 119.9(11) . . ?
O100 C102 H10F 107.4 . . ?
C103 C102 H10F 107.4 . . ?
O100 C102 H10J 107.4 . . ?
C103 C102 H10J 107.4 . . ?
H10F C102 H10J 106.9 . . ?
C102 C103 H10G 109.5 . . ?
C102 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C102 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 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
Pt1 N1 2.019(3) . ?
Pt1 N2 2.024(3) . ?
Pt1 Cl1 2.2797(10) . ?
Pt1 Cl2 2.2820(10) . ?
N1 C11 1.293(6) . ?
N1 C22 1.436(5) . ?
N2 C1 1.285(5) . ?
N2 C13 1.444(5) . ?
C11 C2 1.463(6) . ?
C11 C1 1.489(6) . ?
C2 C3 1.379(6) . ?
C2 C12 1.416(6) . ?
C3 C4 1.422(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.377(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.418(7) . ?
C5 H5A 0.9300 . ?
C6 C12 1.402(6) . ?
C6 C7 1.422(7) . ?
C7 C8 1.374(7) . ?
C7 H7A 0.9300 . ?
C8 C9 1.420(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.374(6) . ?
C9 H9A 0.9300 . ?
C10 C12 1.427(6) . ?
C10 C1 1.471(6) . ?
C13 C18 1.389(6) . ?
C13 C14 1.390(6) . ?
C14 C15 1.394(6) . ?
C14 C19 1.512(6) . ?
C15 C16 1.396(7) . ?
C15 H15A 0.9300 . ?
C16 C17 1.379(7) . ?
C16 C20 1.514(6) . ?
C17 C18 1.397(6) . ?
C17 H17A 0.9300 . ?
C18 C21 1.509(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.387(5) . ?
C22 C27 1.391(6) . ?
C23 C24 1.401(6) . ?
C23 C28 1.515(6) . ?
C24 C25 1.381(6) . ?
C24 H24A 0.9300 . ?
C25 C26 1.398(6) . ?
C25 C29 1.512(6) . ?
C26 C27 1.397(6) . ?
C26 H26A 0.9300 . ?
C27 C30 1.510(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C100 C101 1.431(15) . ?
C100 H10C 0.9600 . ?
C100 H10D 0.9600 . ?
C100 H10E 0.9600 . ?
C101 O100 1.385(13) . ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?
O100 C102 1.333(13) . ?
C102 C103 1.445(16) . ?
C102 H10F 0.9700 . ?
C102 H10J 0.9700 . ?
C103 H10G 0.9600 . ?
C103 H10H 0.9600 . ?
C103 H10I 0.9600 . ?
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
N2 Pt1 N1 C11 -5.9(3) . . . . ?
Cl1 Pt1 N1 C11 177.6(3) . . . . ?
Cl2 Pt1 N1 C11 36.5(10) . . . . ?
N2 Pt1 N1 C22 177.8(3) . . . . ?
Cl1 Pt1 N1 C22 1.3(3) . . . . ?
Cl2 Pt1 N1 C22 -139.9(7) . . . . ?
N1 Pt1 N2 C1 4.0(3) . . . . ?
Cl1 Pt1 N2 C1 39.4(11) . . . . ?
Cl2 Pt1 N2 C1 -171.5(3) . . . . ?
N1 Pt1 N2 C13 -167.9(3) . . . . ?
Cl1 Pt1 N2 C13 -132.6(8) . . . . ?
Cl2 Pt1 N2 C13 16.5(3) . . . . ?
C22 N1 C11 C2 -2.6(7) . . . . ?
Pt1 N1 C11 C2 -179.3(4) . . . . ?
C22 N1 C11 C1 -176.6(3) . . . . ?
Pt1 N1 C11 C1 6.7(5) . . . . ?
N1 C11 C2 C3 6.7(10) . . . . ?
C1 C11 C2 C3 -178.9(5) . . . . ?
N1 C11 C2 C12 -173.7(5) . . . . ?
C1 C11 C2 C12 0.7(5) . . . . ?
C12 C2 C3 C4 1.3(7) . . . . ?
C11 C2 C3 C4 -179.2(5) . . . . ?
C2 C3 C4 C5 -0.9(8) . . . . ?
C3 C4 C5 C6 -0.2(9) . . . . ?
C4 C5 C6 C12 0.8(8) . . . . ?
C4 C5 C6 C7 179.9(6) . . . . ?
C12 C6 C7 C8 0.1(8) . . . . ?
C5 C6 C7 C8 -179.0(6) . . . . ?
C6 C7 C8 C9 0.4(9) . . . . ?
C7 C8 C9 C10 -0.5(8) . . . . ?
C8 C9 C10 C12 0.1(7) . . . . ?
C8 C9 C10 C1 -178.5(5) . . . . ?
C13 N2 C1 C10 -5.6(7) . . . . ?
Pt1 N2 C1 C10 -178.3(4) . . . . ?
C13 N2 C1 C11 170.9(4) . . . . ?
Pt1 N2 C1 C11 -1.7(5) . . . . ?
C9 C10 C11 N2 -2.7(9) . . . . ?
C12 C10 C1 N2 178.6(5) . . . . ?
C9 C10 C1 C11 -179.4(5) . . . . ?
C12 C10 C1 C11 1.8(5) . . . . ?
N1 C11 C1 N2 -3.4(6) . . . . ?
C2 C11 C1 N2 -179.1(4) . . . . ?
N1 C11 C1 C10 174.1(4) . . . . ?
C2 C11 C1 C10 -1.6(5) . . . . ?
C5 C6 C12 C2 -0.4(7) . . . . ?
C7 C6 C12 C2 -179.5(5) . . . . ?
C5 C6 C12 C10 178.7(5) . . . . ?
C7 C6 C12 C10 -0.5(7) . . . . ?
C3 C2 C12 C6 -0.7(7) . . . . ?
C11 C2 C12 C6 179.6(4) . . . . ?
C3 C2 C12 C10 -179.8(4) . . . . ?
C11 C2 C12 C10 0.5(5) . . . . ?
C9 C10 C12 C6 0.4(7) . . . . ?
C1 C10 C12 C6 179.4(4) . . . . ?
C9 C10 C12 C2 179.5(4) . . . . ?
C1 C10 C12 C2 -1.5(5) . . . . ?
C1 N2 C13 C18 -85.9(5) . . . . ?
Pt1 N2 C13 C18 85.7(5) . . . . ?
C1 N2 C13 C14 93.5(5) . . . . ?
Pt1 N2 C13 C14 -95.0(4) . . . . ?
C18 C13 C14 C15 2.1(7) . . . . ?
N2 C13 C14 C15 -177.2(4) . . . . ?
C18 C13 C14 C19 -178.6(5) . . . . ?
N2 C13 C14 C19 2.1(7) . . . . ?
C13 C14 C15 C16 -0.8(8) . . . . ?
C19 C14 C15 C16 179.9(5) . . . . ?
C14 C15 C16 C17 -1.4(8) . . . . ?
C14 C15 C16 C20 178.6(5) . . . . ?
C15 C16 C17 C18 2.5(8) . . . . ?
C20 C16 C17 C18 -177.5(5) . . . . ?
C14 C13 C18 C17 -1.1(7) . . . . ?
N2 C13 C18 C17 178.2(4) . . . . ?
C14 C13 C18 C21 178.6(5) . . . . ?
N2 C13 C18 C21 -2.0(7) . . . . ?
C16 C17 C18 C13 -1.2(7) . . . . ?
C16 C17 C18 C21 179.0(5) . . . . ?
C11 N1 C22 C23 -86.2(5) . . . . ?
Pt1 N1 C22 C23 90.0(4) . . . . ?
C11 N1 C22 C27 93.4(5) . . . . ?
Pt1 N1 C22 C27 -90.5(4) . . . . ?
C27 C22 C23 C24 -1.4(7) . . . . ?
N1 C22 C23 C24 178.2(4) . . . . ?
C27 C22 C23 C28 179.3(4) . . . . ?
N1 C22 C23 C28 -1.2(6) . . . . ?
C22 C23 C24 C25 0.1(7) . . . . ?
C28 C23 C24 C25 179.5(5) . . . . ?
C23 C24 C25 C26 1.6(7) . . . . ?
C23 C24 C25 C29 -178.1(5) . . . . ?
C24 C25 C26 C27 -2.1(8) . . . . ?
C29 C25 C26 C27 177.6(5) . . . . ?
C23 C22 C27 C26 0.9(7) . . . . ?
N1 C22 C27 C26 -178.6(4) . . . . ?
C23 C22 C27 C30 -179.1(5) . . . . ?
N1 C22 C27 C30 1.4(7) . . . . ?
C25 C26 C27 C22 0.9(7) . . . . ?
C25 C26 C27 C30 -179.2(5) . . . . ?
C100 C101 O100 C102 -176.4(13) . . . . ?
C101 O100 C102 C103 -179.0(14) . . . . ?
