#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/59/2215996.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2215996
loop_
_publ_author_name
'Yousefi Mohammad'
'Teimouri, Shabahang'
'Amani, Vahid'
'Khavasi, Hamid Reza'
_publ_section_title
;
 Tris(tribenzylammonium) hexachloridoplatinate(IV) chloride
;
_journal_coeditor_code           HK2340
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2748
_journal_page_last               m2749
_journal_paper_doi               10.1107/S1600536807049689
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C21 H22 N)3 [Pt Cl6] Cl'
_chemical_formula_moiety         '3(C21 H22 N +), Cl6 Pt 2-, Cl -'
_chemical_formula_sum            'C63 H66 Cl7 N3 Pt'
_chemical_formula_weight         1308.42
_chemical_name_systematic
;
Tris(tribenzylammonium) hexachloridoplatinate(IV) chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.313(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3739(3)
_cell_length_b                   16.4326(5)
_cell_length_c                   34.9438(8)
_cell_measurement_reflns_used    2500
_cell_measurement_temperature    120(2)
_cell_volume                     5894.3(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       'ω rotation'
_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  0.0996
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            70527
_diffrn_reflns_theta_full        29.29
_diffrn_reflns_theta_max         29.29
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.740
_exptl_absorpt_correction_T_max  0.665
_exptl_absorpt_correction_T_min  0.383
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'[shape of crystal determined optically (X-RED; Stoe & Cie, 2005)]'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.369
_refine_diff_density_min         -2.963
_refine_ls_extinction_coef       0.0050(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         15914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0833P)²+6.8082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                14651
_reflns_number_total             15914
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hk2340.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C63 H66 Cl7 N3 Pt1'
_cod_database_code               2215996
_cod_database_fobs_code          2215996
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Pt Pt1 0.564759(12) 0.801342(8) 0.114732(4) 0.02524(7) Uani d . 1
Cl Cl1 0.41445(9) 0.71862(6) 0.13797(3) 0.03619(19) Uani d . 1
Cl Cl2 0.59771(10) 0.87062(6) 0.17347(3) 0.03488(19) Uani d . 1
Cl Cl3 0.71158(9) 0.88884(6) 0.09110(3) 0.03548(19) Uani d . 1
Cl Cl4 0.53245(10) 0.73201(7) 0.05651(3) 0.0402(2) Uani d . 1
Cl Cl5 0.73046(9) 0.71115(6) 0.13744(3) 0.03347(19) Uani d . 1
Cl Cl6 0.39773(8) 0.88988(6) 0.09047(3) 0.03364(18) Uani d . 1
Cl Cl7 0.49267(13) 0.80593(6) 0.32782(4) 0.0447(3) Uani d . 1
N N1 1.0228(3) 0.8698(2) 0.08909(9) 0.0290(6) Uani d . 1
H H1C 0.939(5) 0.861(3) 0.0907(14) 0.053(12) Uiso d . 1
N N2 0.5637(3) 0.9793(2) 0.36167(9) 0.0292(6) Uani d . 1
H H2 0.573(4) 0.928(3) 0.3583(12) 0.048(9) Uiso d . 1
N N3 0.4371(3) 0.6229(2) 0.33856(9) 0.0283(6) Uani d . 1
H H3B 0.453(5) 0.678(3) 0.3361(15) 0.044(12) Uiso d . 1
C C1 1.0744(4) 0.9222(2) 0.12397(11) 0.0312(7) Uani d . 1
H H1A 1.1571 0.9458 0.1199 0.057 Uiso calc R 1
H H1B 1.0140 0.9666 0.1259 0.057 Uiso calc R 1
C C2 1.0934(4) 0.8757(2) 0.16170(11) 0.0314(7) Uani d . 1
C C3 1.2213(4) 0.8609(3) 0.17931(12) 0.0380(8) Uani d . 1
H H3A 1.2916 0.8797 0.1681 0.046 Uiso calc R 1
C C4 1.2412(6) 0.8179(3) 0.21358(15) 0.0527(13) Uani d . 1
H H4 1.3259 0.8092 0.2257 0.063 Uiso calc R 1
C C5 1.1392(7) 0.7878(3) 0.23004(15) 0.0570(14) Uani d . 1
H H5 1.1547 0.7583 0.2529 0.068 Uiso calc R 1
C C6 1.0112(7) 0.8018(3) 0.21211(17) 0.0519(13) Uani d . 1
H H6 0.9416 0.7809 0.2230 0.062 Uiso calc R 1
C C7 0.9882(4) 0.8464(3) 0.17828(13) 0.0397(9) Uani d . 1
H H7 0.9033 0.8568 0.1667 0.048 Uiso calc R 1
C C8 1.0397(4) 0.9147(2) 0.05201(11) 0.0321(7) Uani d . 1
H H8A 1.1317 0.9252 0.0519 0.048 Uiso calc R 1
H H8B 1.0096 0.8801 0.0301 0.048 Uiso calc R 1
C C9 0.9668(4) 0.9941(2) 0.04744(10) 0.0295(7) Uani d . 1
C C10 1.0259(5) 1.0668(3) 0.06002(13) 0.0434(10) Uani d . 1
H H10 1.1125 1.0671 0.0716 0.052 Uiso calc R 1
C C11 0.9565(7) 1.1389(3) 0.05543(16) 0.0578(14) Uani d . 1
H H11 0.9960 1.1875 0.0643 0.069 Uiso calc R 1
C C12 0.8279(6) 1.1389(4) 0.03756(18) 0.0628(16) Uani d . 1
H H12 0.7810 1.1874 0.0347 0.075 Uiso calc R 1
C C13 0.7698(5) 1.0670(4) 0.02402(16) 0.0524(13) Uani d . 1
H H13 0.6841 1.0670 0.0117 0.063 Uiso calc R 1
C C14 0.8389(4) 0.9951(3) 0.02877(13) 0.0398(9) Uani d . 1
H H14 0.7995 0.9468 0.0194 0.048 Uiso calc R 1
C C15 1.0873(4) 0.7869(2) 0.09061(12) 0.0324(7) Uani d . 1
H H15A 1.1800 0.7939 0.0903 0.039 Uiso calc R 1
H H15B 1.0761 0.7604 0.1147 0.039 Uiso calc R 1
C C16 1.0328(4) 0.7331(2) 0.05745(10) 0.0292(7) Uani d . 1
C C17 1.1151(4) 0.7034(3) 0.03247(13) 0.0376(9) Uani d . 1
H H17 1.2017 0.7199 0.0354 0.045 Uiso calc R 1
C C18 1.0676(4) 0.6487(3) 0.00304(13) 0.0416(9) Uani d . 1
H H18 1.1227 0.6285 -0.0134 0.050 Uiso calc R 1
C C19 0.9379(4) 0.6247(3) -0.00148(12) 0.0385(8) Uani d . 1
H H19 0.9063 0.5879 -0.0208 0.046 Uiso calc R 1
C C20 0.8559(4) 0.6555(3) 0.02276(12) 0.0360(8) Uani d . 1
H H20 0.7686 0.6404 0.0193 0.043 Uiso calc R 1
C C21 0.9027(4) 0.7089(2) 0.05230(12) 0.0302(7) Uani d . 1
H H21 0.8470 0.7286 0.0687 0.056 Uiso calc R 1
C C22 0.6665(4) 1.0129(2) 0.39266(11) 0.0314(7) Uani d . 1
H H22A 0.6725 1.0713 0.3891 0.048 Uiso calc R 1
H H22B 0.6391 1.0037 0.4177 0.048 Uiso calc R 1
C C23 0.7999(3) 0.9761(2) 0.39287(10) 0.0293(7) Uani d . 1
C C24 0.9080(4) 1.0262(3) 0.39871(14) 0.0431(10) Uani d . 1
H H24 0.8971 1.0822 0.4004 0.052 Uiso calc R 1
C C25 1.0333(4) 0.9936(4) 0.40211(17) 0.0540(13) Uani d . 1
H H25 1.1052 1.0280 0.4063 0.065 Uiso calc R 1
C C26 1.0512(4) 0.9109(3) 0.39923(14) 0.0464(11) Uani d . 1
H H26 1.1347 0.8892 0.4012 0.056 Uiso calc R 1
C C27 0.9432(4) 0.8604(3) 0.39334(14) 0.0432(10) Uani d . 1
H H27 0.9543 0.8044 0.3916 0.052 Uiso calc R 1
C C28 0.8178(4) 0.8931(3) 0.38997(13) 0.0375(8) Uani d . 1
H H28 0.7459 0.8588 0.3858 0.045 Uiso calc R 1
C C29 0.4278(3) 0.9918(3) 0.37210(12) 0.0332(7) Uani d . 1
H H29A 0.4087 1.0496 0.3719 0.040 Uiso calc R 1
H H29B 0.3649 0.9661 0.3526 0.040 Uiso calc R 1
C C30 0.4123(3) 0.9574(2) 0.41130(12) 0.0333(8) Uani d . 1
C C31 0.3746(4) 1.0075(3) 0.43907(12) 0.0354(8) Uani d . 1
H H31 0.3597 1.0624 0.4337 0.043 Uiso calc R 1
C C32 0.3584(4) 0.9767(3) 0.47537(14) 0.0438(10) Uani d . 1
H H32 0.3310 1.0109 0.4938 0.053 Uiso calc R 1
C C33 0.3827(4) 0.8962(3) 0.48390(14) 0.0452(10) Uani d . 1
H H33 0.3735 0.8762 0.5083 0.054 Uiso calc R 1
C C34 0.4212(4) 0.8442(3) 0.45618(16) 0.0470(11) Uani d . 1
H H34 0.4378 0.7896 0.4620 0.056 Uiso calc R 1
C C35 0.4346(4) 0.8743(3) 0.41959(14) 0.0418(9) Uani d . 1
H H35 0.4582 0.8396 0.4008 0.050 Uiso calc R 1
C C36 0.5658(4) 1.0173(2) 0.32189(11) 0.0320(7) Uani d . 1
H H36A 0.4971 0.9925 0.3039 0.048 Uiso calc R 1
H H36B 0.5453 1.0747 0.3235 0.048 Uiso calc R 1
C C37 0.6916(4) 1.0095(2) 0.30549(10) 0.0326(7) Uani d . 1
C C38 0.7758(5) 1.0745(3) 0.30585(14) 0.0438(9) Uani d . 1
H H38 0.7569 1.1233 0.3174 0.053 Uiso calc R 1
C C39 0.8885(5) 1.0675(4) 0.28909(17) 0.0557(13) Uani d . 1
H H39 0.9454 1.1114 0.2896 0.067 Uiso calc R 1
C C40 0.9163(6) 0.9958(4) 0.27173(17) 0.0605(15) Uani d . 1
H H40 0.9926 0.9910 0.2608 0.073 Uiso calc R 1
C C41 0.8313(7) 0.9309(4) 0.27043(19) 0.0665(17) Uani d . 1
H H41 0.8492 0.8829 0.2581 0.080 Uiso calc R 1
C C42 0.7188(5) 0.9376(3) 0.28755(14) 0.0471(10) Uani d . 1
H H42 0.6618 0.8938 0.2870 0.057 Uiso calc R 1
C C43 0.5588(4) 0.5842(2) 0.36070(11) 0.0325(7) Uani d . 1
H H43A 0.5443 0.5263 0.3631 0.059 Uiso calc R 1
H H43B 0.6307 0.5915 0.3461 0.059 Uiso calc R 1
C C44 0.5955(4) 0.6204(2) 0.40085(11) 0.0301(7) Uani d . 1
C C45 0.6793(4) 0.6872(3) 0.40602(12) 0.0336(8) Uani d . 1
H H45 0.7101 0.7105 0.3848 0.040 Uiso calc R 1
C C46 0.7164(4) 0.7190(3) 0.44272(12) 0.0378(8) Uani d . 1
H H46 0.7732 0.7630 0.4461 0.045 Uiso calc R 1
C C47 0.6694(4) 0.6855(3) 0.47461(12) 0.0344(8) Uani d . 1
H H47 0.6932 0.7076 0.4991 0.041 Uiso calc R 1
C C48 0.5867(4) 0.6187(3) 0.46948(11) 0.0351(8) Uani d . 1
H H48 0.5556 0.5955 0.4907 0.042 Uiso calc R 1
C C49 0.5503(4) 0.5865(2) 0.43289(11) 0.0318(7) Uani d . 1
H H49 0.4950 0.5417 0.4297 0.048 Uiso calc R 1
C C50 0.4064(4) 0.5867(2) 0.29801(10) 0.0305(7) Uani d . 1
H H50A 0.3825 0.5300 0.3002 0.057 Uiso calc R 1
H H50B 0.3320 0.6150 0.2841 0.057 Uiso calc R 1
C C51 0.5184(4) 0.5922(2) 0.27511(10) 0.0302(7) Uani d . 1
C C52 0.5413(4) 0.6634(3) 0.25527(11) 0.0356(8) Uani d . 1
H H52 0.4890 0.7088 0.2570 0.043 Uiso calc R 1
C C53 0.6415(4) 0.6669(3) 0.23304(12) 0.0406(9) Uani d . 1
H H53 0.6562 0.7145 0.2199 0.049 Uiso calc R 1
C C54 0.7199(4) 0.5994(3) 0.23033(12) 0.0407(9) Uani d . 1
H H54 0.7869 0.6018 0.2153 0.049 Uiso calc R 1
C C55 0.6989(4) 0.5283(3) 0.24996(11) 0.0363(8) Uani d . 1
H H55 0.7522 0.4833 0.2484 0.044 Uiso calc R 1
C C56 0.5977(4) 0.5249(2) 0.27198(11) 0.0320(7) Uani d . 1
H H56 0.5828 0.4770 0.2848 0.058 Uiso calc R 1
C C57 0.3250(4) 0.6107(3) 0.36107(11) 0.0343(8) Uani d . 1
H H57A 0.3450 0.6386 0.3857 0.041 Uiso calc R 1
H H57B 0.3180 0.5531 0.3665 0.041 Uiso calc R 1
C C58 0.1944(4) 0.6404(3) 0.34116(11) 0.0341(8) Uani d . 1
C C59 0.1653(4) 0.7231(3) 0.33780(14) 0.0436(10) Uani d . 1
H H59 0.2287 0.7617 0.3461 0.052 Uiso calc R 1
C C60 0.0404(5) 0.7475(4) 0.32182(15) 0.0537(12) Uani d . 1
H H60 0.0205 0.8026 0.3194 0.064 Uiso calc R 1
C C61 -0.0549(5) 0.6898(4) 0.30954(16) 0.0602(16) Uani d . 1
H H61 -0.1384 0.7063 0.2992 0.072 Uiso calc R 1
C C62 -0.0256(5) 0.6089(4) 0.31270(15) 0.0557(13) Uani d . 1
H H62 -0.0896 0.5705 0.3046 0.067 Uiso calc R 1
C C63 0.0999(4) 0.5832(3) 0.32798(13) 0.0435(10) Uani d . 1
H H63 0.1199 0.5280 0.3293 0.052 Uiso calc R 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'
N N 0.0061 0.0033 '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'
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_publ_flag
Cl1 Pt1 Cl2 89.91(4) y
Cl1 Pt1 Cl3 177.97(3) y
Cl1 Pt1 Cl4 90.00(4) y
Cl1 Pt1 Cl5 90.47(4) y
Cl1 Pt1 Cl6 89.48(3) y
Cl2 Pt1 Cl3 89.45(4) y
Cl2 Pt1 Cl4 179.75(4) y
Cl4 Pt1 Cl3 90.64(4) y
Cl4 Pt1 Cl5 89.55(4) y
Cl4 Pt1 Cl6 88.97(4) y
Cl5 Pt1 Cl2 90.21(3) y
Cl5 Pt1 Cl3 91.46(3) y
Cl5 Pt1 Cl6 178.52(3) y
Cl6 Pt1 Cl2 91.27(3) y
Cl6 Pt1 Cl3 88.60(3) y
C15 N1 C8 111.1(3) ?
C15 N1 C1 112.2(3) ?
C8 N1 C1 109.6(3) ?
C15 N1 H1C 106(3) ?
C8 N1 H1C 112(3) ?
C1 N1 H1C 106(3) ?
C22 N2 C29 111.2(3) ?
C22 N2 C36 113.7(3) ?
C29 N2 C36 107.4(3) ?
C22 N2 H2 112(3) ?
C29 N2 H2 107(3) ?
C36 N2 H2 105(3) ?
C57 N3 C43 108.9(3) ?
C57 N3 C50 111.0(3) ?
C43 N3 C50 110.8(3) ?
C57 N3 H3B 110(3) ?
C43 N3 H3B 108(3) ?
C50 N3 H3B 108(3) ?
C2 C1 N1 113.4(3) ?
C2 C1 H1A 108.9 ?
N1 C1 H1A 108.9 ?
C2 C1 H1B 108.9 ?
N1 C1 H1B 108.9 ?
H1A C1 H1B 107.7 ?
C7 C2 C3 120.4(4) ?
C7 C2 C1 121.8(4) ?
C3 C2 C1 117.8(4) ?
C4 C3 C2 118.9(5) ?
C4 C3 H3A 120.5 ?
C2 C3 H3A 120.5 ?
C5 C4 C3 121.5(5) ?
C5 C4 H4 119.3 ?
C3 C4 H4 119.3 ?
C4 C5 C6 119.5(5) ?
C4 C5 H5 120.2 ?
C6 C5 H5 120.2 ?
C7 C6 C5 120.3(5) ?
C7 C6 H6 119.9 ?
C5 C6 H6 119.9 ?
C6 C7 C2 119.4(5) ?
C6 C7 H7 120.3 ?
C2 C7 H7 120.3 ?
C9 C8 N1 113.1(3) ?
C9 C8 H8A 109.0 ?
N1 C8 H8A 109.0 ?
C9 C8 H8B 109.0 ?
N1 C8 H8B 109.0 ?
H8A C8 H8B 107.8 ?
C10 C9 C14 119.1(4) ?
C10 C9 C8 121.4(4) ?
C14 C9 C8 119.4(4) ?
C11 C10 C9 120.2(5) ?
C11 C10 H10 119.9 ?
C9 C10 H10 119.9 ?
C10 C11 C12 120.1(5) ?
C10 C11 H11 119.9 ?
C12 C11 H11 119.9 ?
C13 C12 C11 119.9(5) ?
C13 C12 H12 120.1 ?
C11 C12 H12 120.1 ?
C14 C13 C12 119.9(5) ?
C14 C13 H13 120.0 ?
C12 C13 H13 120.0 ?
C13 C14 C9 120.7(4) ?
C13 C14 H14 119.6 ?
C9 C14 H14 119.6 ?
C16 C15 N1 112.8(3) ?
C16 C15 H15A 109.0 ?
N1 C15 H15A 109.0 ?
C16 C15 H15B 109.0 ?
N1 C15 H15B 109.0 ?
H15A C15 H15B 107.8 ?
C21 C16 C17 119.2(4) ?
C21 C16 C15 121.2(4) ?
C17 C16 C15 119.5(3) ?
C16 C17 C18 120.1(4) ?
C16 C17 H17 119.9 ?
C18 C17 H17 119.9 ?
C19 C18 C17 119.9(4) ?
C19 C18 H18 120.1 ?
C17 C18 H18 120.1 ?
C20 C19 C18 119.9(4) ?
C20 C19 H19 120.0 ?
C18 C19 H19 120.0 ?
C19 C20 C21 120.5(4) ?
C19 C20 H20 119.8 ?
C21 C20 H20 119.8 ?
C20 C21 C16 120.3(4) ?
C20 C21 H21 119.8 ?
C16 C21 H21 119.8 ?
C23 C22 N2 114.1(3) ?
C23 C22 H22A 108.7 ?
N2 C22 H22A 108.7 ?
C23 C22 H22B 108.7 ?
N2 C22 H22B 108.7 ?
H22A C22 H22B 107.6 ?
C28 C23 C24 118.9(4) ?
C28 C23 C22 121.9(3) ?
C24 C23 C22 119.0(4) ?
C23 C24 C25 120.7(4) ?
C23 C24 H24 119.7 ?
C25 C24 H24 119.7 ?
C26 C25 C24 120.4(4) ?
C26 C25 H25 119.8 ?
C24 C25 H25 119.8 ?
C25 C26 C27 119.2(4) ?
C25 C26 H26 120.4 ?
C27 C26 H26 120.4 ?
C26 C27 C28 120.4(5) ?
C26 C27 H27 119.8 ?
C28 C27 H27 119.8 ?
C23 C28 C27 120.5(4) ?
C23 C28 H28 119.8 ?
C27 C28 H28 119.8 ?
C30 C29 N2 112.9(3) ?
C30 C29 H29A 109.0 ?
N2 C29 H29A 109.0 ?
C30 C29 H29B 109.0 ?
N2 C29 H29B 109.0 ?
H29A C29 H29B 107.8 ?
C31 C30 C35 119.5(4) ?
C31 C30 C29 119.6(4) ?
C35 C30 C29 120.9(4) ?
C30 C31 C32 120.5(4) ?
C30 C31 H31 119.7 ?
C32 C31 H31 119.7 ?
C33 C32 C31 120.3(5) ?
C33 C32 H32 119.9 ?
C31 C32 H32 119.9 ?
C32 C33 C34 120.2(4) ?
C32 C33 H33 119.9 ?
C34 C33 H33 119.9 ?
C33 C34 C35 119.8(4) ?
C33 C34 H34 120.1 ?
C35 C34 H34 120.1 ?
C34 C35 C30 119.8(5) ?
C34 C35 H35 120.1 ?
C30 C35 H35 120.1 ?
C37 C36 N2 116.1(3) ?
C37 C36 H36A 108.3 ?
N2 C36 H36A 108.3 ?
C37 C36 H36B 108.3 ?
N2 C36 H36B 108.3 ?
H36A C36 H36B 107.4 ?
C38 C37 C42 119.7(4) ?
C38 C37 C36 120.9(4) ?
C42 C37 C36 119.3(4) ?
C37 C38 C39 120.2(5) ?
C37 C38 H38 119.9 ?
C39 C38 H38 119.9 ?
C40 C39 C38 120.1(5) ?
C40 C39 H39 120.0 ?
C38 C39 H39 120.0 ?
C39 C40 C41 120.2(5) ?
C39 C40 H40 119.9 ?
C41 C40 H40 119.9 ?
C40 C41 C42 119.8(5) ?
C40 C41 H41 120.1 ?
C42 C41 H41 120.1 ?
C37 C42 C41 120.0(5) ?
C37 C42 H42 120.0 ?
C41 C42 H42 120.0 ?
C44 C43 N3 112.7(3) ?
C44 C43 H43A 109.1 ?
N3 C43 H43A 109.1 ?
C44 C43 H43B 109.1 ?
N3 C43 H43B 109.1 ?
H43A C43 H43B 107.8 ?
C49 C44 C45 119.1(4) ?
C49 C44 C43 121.2(3) ?
C45 C44 C43 119.7(4) ?
C46 C45 C44 120.1(4) ?
C46 C45 H45 120.0 ?
C44 C45 H45 120.0 ?
C45 C46 C47 120.5(4) ?
C45 C46 H46 119.7 ?
C47 C46 H46 119.7 ?
C48 C47 C46 119.4(4) ?
C48 C47 H47 120.3 ?
C46 C47 H47 120.3 ?
C49 C48 C47 120.1(4) ?
C49 C48 H48 119.9 ?
C47 C48 H48 119.9 ?
C48 C49 C44 120.8(4) ?
C48 C49 H49 119.6 ?
C44 C49 H49 119.6 ?
C51 C50 N3 113.4(3) ?
C51 C50 H50A 108.9 ?
N3 C50 H50A 108.9 ?
C51 C50 H50B 108.9 ?
N3 C50 H50B 108.9 ?
H50A C50 H50B 107.7 ?
C56 C51 C52 118.8(4) ?
C56 C51 C50 120.3(3) ?
C52 C51 C50 120.9(4) ?
C53 C52 C51 120.5(4) ?
C53 C52 H52 119.8 ?
C51 C52 H52 119.8 ?
C52 C53 C54 120.0(4) ?
C52 C53 H53 120.0 ?
C54 C53 H53 120.0 ?
C53 C54 C55 120.2(4) ?
C53 C54 H54 119.9 ?
C55 C54 H54 119.9 ?
C54 C55 C56 119.5(4) ?
C54 C55 H55 120.2 ?
C56 C55 H55 120.2 ?
C55 C56 C51 120.9(4) ?
C55 C56 H56 119.5 ?
C51 C56 H56 119.5 ?
N3 C57 C58 115.1(3) ?
N3 C57 H57A 108.5 ?
C58 C57 H57A 108.5 ?
N3 C57 H57B 108.5 ?
C58 C57 H57B 108.5 ?
H57A C57 H57B 107.5 ?
C63 C58 C59 119.9(4) ?
C63 C58 C57 118.5(4) ?
C59 C58 C57 121.5(4) ?
C58 C59 C60 119.4(5) ?
C58 C59 H59 120.3 ?
C60 C59 H59 120.3 ?
C61 C60 C59 120.4(5) ?
C61 C60 H60 119.8 ?
C59 C60 H60 119.8 ?
C62 C61 C60 119.9(5) ?
C62 C61 H61 120.0 ?
C60 C61 H61 120.0 ?
C61 C62 C63 120.6(5) ?
C61 C62 H62 119.7 ?
C63 C62 H62 119.7 ?
C58 C63 C62 119.7(5) ?
C58 C63 H63 120.2 ?
C62 C63 H63 120.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 Cl1 2.3032(9) y
Pt1 Cl2 2.3286(9) y
Pt1 Cl3 2.3307(9) y
Pt1 Cl4 2.3136(10) y
Pt1 Cl5 2.3209(9) y
Pt1 Cl6 2.3266(9) y
N1 H1C 0.89(5) ?
N2 H2 0.86(4) ?
N3 H3B 0.92(5) ?
C1 C2 1.512(5) ?
C1 N1 1.525(5) ?
C1 H1A 0.9700 ?
C1 H1B 0.9700 ?
C2 C7 1.393(6) ?
C2 C3 1.401(5) ?
C3 C4 1.380(7) ?
C3 H3A 0.9300 ?
C4 C5 1.367(9) ?
C4 H4 0.9300 ?
C5 C6 1.403(9) ?
C5 H5 0.9300 ?
C6 C7 1.382(7) ?
C6 H6 0.9300 ?
C7 H7 0.9300 ?
C8 C9 1.505(5) ?
C8 N1 1.523(5) ?
C8 H8A 0.9700 ?
C8 H8B 0.9700 ?
C9 C10 1.385(6) ?
C9 C14 1.392(5) ?
C10 C11 1.384(7) ?
C10 H10 0.9300 ?
C11 C12 1.389(9) ?
C11 H11 0.9300 ?
C12 C13 1.379(9) ?
C12 H12 0.9300 ?
C13 C14 1.379(7) ?
C13 H13 0.9300 ?
C14 H14 0.9300 ?
C15 C16 1.502(5) ?
C15 N1 1.515(5) ?
C15 H15A 0.9700 ?
C15 H15B 0.9700 ?
C16 C21 1.393(5) ?
C16 C17 1.395(6) ?
C17 C18 1.401(6) ?
C17 H17 0.9300 ?
C18 C19 1.389(6) ?
C18 H18 0.9300 ?
C19 C20 1.381(6) ?
C19 H19 0.9300 ?
C20 C21 1.388(6) ?
C20 H20 0.9300 ?
C21 H21 0.9300 ?
C22 C23 1.510(5) ?
C22 N2 1.510(5) ?
C22 H22A 0.9700 ?
C22 H22B 0.9700 ?
C23 C28 1.381(6) ?
C23 C24 1.383(5) ?
C24 C25 1.394(6) ?
C24 H24 0.9300 ?
C25 C26 1.378(8) ?
C25 H25 0.9300 ?
C26 C27 1.385(7) ?
C26 H26 0.9300 ?
C27 C28 1.396(6) ?
C27 H27 0.9300 ?
C28 H28 0.9300 ?
C29 C30 1.512(6) ?
C29 N2 1.521(5) ?
C29 H29A 0.9700 ?
C29 H29B 0.9700 ?
C30 C31 1.373(6) ?
C30 C35 1.407(6) ?
C31 C32 1.398(6) ?
C31 H31 0.9300 ?
C32 C33 1.372(7) ?
C32 H32 0.9300 ?
C33 C34 1.392(8) ?
C33 H33 0.9300 ?
C34 C35 1.397(7) ?
C34 H34 0.9300 ?
C35 H35 0.9300 ?
C36 C37 1.504(6) ?
C36 N2 1.527(5) ?
C36 H36A 0.9700 ?
C36 H36B 0.9700 ?
C37 C38 1.380(6) ?
C37 C42 1.386(6) ?
C38 C39 1.386(7) ?
C38 H38 0.9300 ?
C39 C40 1.375(9) ?
C39 H39 0.9300 ?
C40 C41 1.380(10) ?
C40 H40 0.9300 ?
C41 C42 1.391(8) ?
C41 H41 0.9300 ?
C42 H42 0.9300 ?
C43 C44 1.520(5) ?
C43 N3 1.521(5) ?
C43 H43A 0.9700 ?
C43 H43B 0.9700 ?
C44 C49 1.391(6) ?
C44 C45 1.396(5) ?
C45 C46 1.387(6) ?
C45 H45 0.9300 ?
C46 C47 1.393(6) ?
C46 H46 0.9300 ?
C47 C48 1.389(6) ?
C47 H47 0.9300 ?
C48 C49 1.385(5) ?
C48 H48 0.9300 ?
C49 H49 0.9300 ?
C50 C51 1.505(5) ?
C50 N3 1.527(5) ?
C50 H50A 0.9700 ?
C50 H50B 0.9700 ?
C51 C56 1.393(5) ?
C51 C52 1.398(6) ?
C52 C53 1.386(6) ?
C52 H52 0.9300 ?
C53 C54 1.386(7) ?
C53 H53 0.9300 ?
C54 C55 1.388(6) ?
C54 H54 0.9300 ?
C55 C56 1.389(6) ?
C55 H55 0.9300 ?
C56 H56 0.9300 ?
C57 N3 1.509(5) ?
C57 C58 1.512(5) ?
C57 H57A 0.9700 ?
C57 H57B 0.9700 ?
C58 C63 1.389(6) ?
C58 C59 1.393(7) ?
C59 C60 1.394(6) ?
C59 H59 0.9300 ?
C60 C61 1.391(9) ?
C60 H60 0.9300 ?
C61 C62 1.365(9) ?
C61 H61 0.9300 ?
C62 C63 1.399(7) ?
C62 H62 0.9300 ?
C63 H63 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1C Cl3 0.89(5) 2.41(5) 3.255(3) 159(4) yes
N2 H2 Cl7 0.86(5) 2.37(5) 3.132(3) 149(4) yes
N3 H3B Cl7 0.93(5) 2.17(5) 3.095(3) 177(5) yes
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
N1 C1 C2 C7 -69.1(5)
N1 C1 C2 C3 109.3(4)
C7 C2 C3 C4 -0.9(6)
C1 C2 C3 C4 -179.4(4)
C2 C3 C4 C5 1.8(7)
C3 C4 C5 C6 -0.9(8)
C4 C5 C6 C7 -0.7(8)
C5 C6 C7 C2 1.5(7)
C3 C2 C7 C6 -0.7(6)
C1 C2 C7 C6 177.7(4)
N1 C8 C9 C10 93.2(4)
N1 C8 C9 C14 -89.5(4)
C14 C9 C10 C11 2.6(7)
C8 C9 C10 C11 180.0(4)
C9 C10 C11 C12 -1.2(8)
C10 C11 C12 C13 -0.7(9)
C11 C12 C13 C14 1.0(8)
C12 C13 C14 C9 0.5(7)
C10 C9 C14 C13 -2.3(7)
C8 C9 C14 C13 -179.7(4)
N1 C15 C16 C21 -62.6(5)
N1 C15 C16 C17 120.7(4)
C21 C16 C17 C18 -1.1(6)
C15 C16 C17 C18 175.6(4)
C16 C17 C18 C19 0.6(7)
C17 C18 C19 C20 0.7(7)
C18 C19 C20 C21 -1.5(7)
C19 C20 C21 C16 1.0(6)
C17 C16 C21 C20 0.3(6)
C15 C16 C21 C20 -176.4(4)
N2 C22 C23 C28 -45.8(5)
N2 C22 C23 C24 138.6(4)
C28 C23 C24 C25 -0.8(7)
C22 C23 C24 C25 175.0(4)
C23 C24 C25 C26 0.8(8)
C24 C25 C26 C27 -0.7(8)
C25 C26 C27 C28 0.6(8)
C24 C23 C28 C27 0.7(6)
C22 C23 C28 C27 -174.9(4)
C26 C27 C28 C23 -0.7(7)
N2 C29 C30 C31 122.2(4)
N2 C29 C30 C35 -58.5(5)
C35 C30 C31 C32 0.1(6)
C29 C30 C31 C32 179.3(4)
C30 C31 C32 C33 1.4(6)
C31 C32 C33 C34 -1.3(7)
C32 C33 C34 C35 -0.2(7)
C33 C34 C35 C30 1.6(7)
C31 C30 C35 C34 -1.5(6)
C29 C30 C35 C34 179.3(4)
N2 C36 C37 C38 -103.1(4)
N2 C36 C37 C42 81.1(5)
C42 C37 C38 C39 -1.4(7)
C36 C37 C38 C39 -177.1(4)
C37 C38 C39 C40 0.6(8)
C38 C39 C40 C41 0.9(9)
C39 C40 C41 C42 -1.5(9)
C38 C37 C42 C41 0.7(7)
C36 C37 C42 C41 176.6(5)
C40 C41 C42 C37 0.7(9)
N3 C43 C44 C49 91.8(4)
N3 C43 C44 C45 -90.1(4)
C49 C44 C45 C46 0.1(6)
C43 C44 C45 C46 -178.0(4)
C44 C45 C46 C47 -0.9(7)
C45 C46 C47 C48 1.3(7)
C46 C47 C48 C49 -0.8(6)
C47 C48 C49 C44 -0.1(6)
C45 C44 C49 C48 0.4(6)
C43 C44 C49 C48 178.5(4)
N3 C50 C51 C56 99.9(4)
N3 C50 C51 C52 -82.9(4)
C56 C51 C52 C53 -0.2(5)
C50 C51 C52 C53 -177.5(3)
C51 C52 C53 C54 0.0(6)
C52 C53 C54 C55 -0.3(6)
C53 C54 C55 C56 0.7(6)
C54 C55 C56 C51 -1.0(6)
C52 C51 C56 C55 0.7(5)
C50 C51 C56 C55 178.0(3)
N3 C57 C58 C63 110.3(4)
N3 C57 C58 C59 -73.3(5)
C63 C58 C59 C60 1.2(7)
C57 C58 C59 C60 -175.2(4)
C58 C59 C60 C61 0.4(8)
C59 C60 C61 C62 -0.8(8)
C60 C61 C62 C63 -0.4(8)
C59 C58 C63 C62 -2.4(7)
C57 C58 C63 C62 174.1(4)
C61 C62 C63 C58 2.0(8)
C16 C15 N1 C8 -59.7(4)
C16 C15 N1 C1 177.2(3)
C9 C8 N1 C15 174.7(3)
C9 C8 N1 C1 -60.8(4)
C2 C1 N1 C15 -41.5(4)
C2 C1 N1 C8 -165.5(3)
C23 C22 N2 C29 157.6(3)
C23 C22 N2 C36 -81.1(4)
C30 C29 N2 C22 -54.6(4)
C30 C29 N2 C36 -179.6(3)
C37 C36 N2 C22 58.2(4)
C37 C36 N2 C29 -178.3(3)
C58 C57 N3 C43 -175.5(3)
C58 C57 N3 C50 -53.2(4)
C44 C43 N3 C57 -59.4(4)
C44 C43 N3 C50 178.2(3)
C51 C50 N3 C57 -176.2(3)
C51 C50 N3 C43 -54.9(4)
