#------------------------------------------------------------------------------
#$Date: 2019-11-10 19:43:32 +0200 (Sun, 10 Nov 2019) $
#$Revision: 226075 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/60/4516043.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_4516043
loop_
_publ_author_name
'Mishra, Vishwesh'
'Thirupathi, Natesan'
_publ_section_title
;
 Critical Role of Anions in Platinum(II) Precursors upon the Structural
 Motifs of Six-Membered Cycloplatinated
 N,N',N″-Triarylguanidines.
;
_journal_issue                   6
_journal_name_full               'ACS omega'
_journal_page_first              6075
_journal_page_last               6090
_journal_paper_doi               10.1021/acsomega.8b00782
_journal_volume                  3
_journal_year                    2018
_chemical_formula_moiety         'C47 H49 Cl N6 O2 Pt'
_chemical_formula_sum            'C47 H49 Cl N6 O2 Pt'
_chemical_formula_weight         960.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                91.582(5)
_cell_angle_beta                 102.850(5)
_cell_angle_gamma                102.152(5)
_cell_formula_units_Z            2
_cell_length_a                   12.0242(7)
_cell_length_b                   13.0156(7)
_cell_length_c                   14.2406(10)
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.2827
_cell_measurement_theta_min      2.9374
_cell_volume                     2117.7(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics    Olex2
_computing_publication_material  'WINGX 2014'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2016)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 15.9853
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_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            29508
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.943
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.422
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         8645
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0410P)²+0.4461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7704
_reflns_number_total             8645
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao8b00782_si_002.cif
_cod_data_source_block           Complex-1
_cod_database_code               4516043
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.548
_shelx_estimated_absorpt_t_max   0.548
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Pt1 Pt 0.35633(2) 0.11847(2) 0.84345(2) 0.04492(7) Uani 1 1 d . .
O1 O 0.3842(3) 0.0007(2) 0.7522(2) 0.0556(7) Uani 1 1 d . .
O2 O 0.2286(4) 0.0070(3) 0.6340(3) 0.0821(10) Uani 1 1 d . .
Cl1 Cl 0.0055(8) 0.4346(11) 1.0727(7) 0.440(7) Uani 1 1 d . .
N3 N 0.2819(4) 0.1151(3) 1.0502(3) 0.0630(10) Uani 1 1 d . .
H3 H 0.267503 0.115018 1.106761 0.076 Uiso 1 1 calc R U
N2 N 0.2487(4) -0.0614(3) 1.0658(3) 0.0647(10) Uani 1 1 d . .
H2 H 0.242900 -0.124338 1.042228 0.078 Uiso 1 1 calc R U
N1 N 0.3009(3) 0.0057(2) 0.9273(2) 0.0504(8) Uani 1 1 d . .
N6 N 0.2355(3) 0.2249(3) 0.6638(2) 0.0577(9) Uani 1 1 d . .
H6 H 0.214375 0.157623 0.664479 0.069 Uiso 1 1 calc R U
N5 N 0.3958(3) 0.3591(3) 0.6544(3) 0.0584(9) Uani 1 1 d . .
H5 H 0.458150 0.398213 0.690623 0.070 Uiso 1 1 calc R U
N4 N 0.4182(3) 0.2218(3) 0.7526(2) 0.0490(8) Uani 1 1 d . .
C1 C 0.2781(4) 0.0194(3) 1.0119(3) 0.0499(9) Uani 1 1 d . .
C16 C 0.3048(4) 0.2160(3) 1.0164(3) 0.0545(10) Uani 1 1 d . .
C17 C 0.3386(4) 0.2337(3) 0.9307(3) 0.0474(9) Uani 1 1 d . .
C18 C 0.3639(5) 0.3407(3) 0.9120(3) 0.0667(13) Uani 1 1 d . .
H18 H 0.389503 0.357547 0.856174 0.080 Uiso 1 1 calc R U
C19 C 0.3534(6) 0.4202(4) 0.9695(4) 0.0851(17) Uani 1 1 d . .
H19 H 0.371016 0.489457 0.953008 0.102 Uiso 1 1 calc R U
C20 C 0.3167(6) 0.3982(4) 1.0522(5) 0.095(2) Uani 1 1 d . .
H20 H 0.306785 0.452431 1.091363 0.114 Uiso 1 1 calc R U
C21 C 0.2943(6) 0.2966(4) 1.0779(4) 0.0821(16) Uani 1 1 d D .
C22 C 0.2577(10) 0.2739(6) 1.1705(6) 0.137(4) Uani 1 1 d D .
C9 C 0.2267(5) -0.0486(4) 1.1601(3) 0.0639(12) Uani 1 1 d . .
C10 C 0.3198(5) -0.0030(4) 1.2355(4) 0.0745(14) Uani 1 1 d . .
H10 H 0.394969 0.017017 1.225496 0.089 Uiso 1 1 calc R U
C11 C 0.2991(7) 0.0123(5) 1.3266(4) 0.100(2) Uani 1 1 d . .
H11 H 0.359822 0.044615 1.378280 0.120 Uiso 1 1 calc R U
C12 C 0.1895(8) -0.0205(6) 1.3386(5) 0.105(2) Uani 1 1 d . .
H12 H 0.175945 -0.010722 1.399743 0.126 Uiso 1 1 calc R U
C13 C 0.0994(7) -0.0663(6) 1.2665(5) 0.096(2) Uani 1 1 d . .
H13 H 0.025205 -0.088853 1.277931 0.115 Uiso 1 1 calc R U
C14 C 0.1170(5) -0.0804(5) 1.1735(4) 0.0779(15) Uani 1 1 d . .
C15 C 0.0187(6) -0.1302(6) 1.0936(5) 0.113(2) Uani 1 1 d . .
H15A H -0.051628 -0.147236 1.116698 0.169 Uiso 1 1 calc R U
H15B H 0.009396 -0.082547 1.043639 0.169 Uiso 1 1 calc R U
H15C H 0.033961 -0.193558 1.068060 0.169 Uiso 1 1 calc R U
C2 C 0.2893(4) -0.1041(3) 0.8932(3) 0.0586(11) Uani 1 1 d . U
C3 C 0.3878(5) -0.1500(4) 0.9210(3) 0.0657(12) Uani 1 1 d . U
H3A H 0.457860 -0.112247 0.960279 0.079 Uiso 1 1 calc R U
C4 C 0.3747(6) -0.2526(4) 0.8872(4) 0.0847(16) Uani 1 1 d . U
H4 H 0.436635 -0.286003 0.904413 0.102 Uiso 1 1 calc R U
C5 C 0.2706(6) -0.3066(5) 0.8281(5) 0.0972(19) Uani 1 1 d . .
H5A H 0.263967 -0.376032 0.805908 0.117 Uiso 1 1 calc R U
C6 C 0.1793(6) -0.2626(4) 0.8018(5) 0.0905(17) Uani 1 1 d . .
H6A H 0.110389 -0.301028 0.761469 0.109 Uiso 1 1 calc R U
C7 C 0.1871(5) -0.1564(4) 0.8355(4) 0.0722(13) Uani 1 1 d . .
C8 C 0.0886(5) -0.1081(5) 0.8065(4) 0.0870(16) Uani 1 1 d . .
H8A H 0.024605 -0.157999 0.765719 0.130 Uiso 1 1 calc R U
H8B H 0.065412 -0.086154 0.862728 0.130 Uiso 1 1 calc R U
H8C H 0.110302 -0.047836 0.771612 0.130 Uiso 1 1 calc R U
C23 C 0.3504(4) 0.2672(3) 0.6900(3) 0.0501(10) Uani 1 1 d . .
C38 C 0.1446(4) 0.2803(4) 0.6350(4) 0.0623(12) Uani 1 1 d . .
C39 C 0.1513(5) 0.3756(5) 0.6842(5) 0.0926(18) Uani 1 1 d . .
H39 H 0.214236 0.401201 0.736369 0.111 Uiso 1 1 calc R U
C40 C 0.0690(8) 0.4322(6) 0.6586(7) 0.126(3) Uani 1 1 d . .
H40 H 0.074986 0.496293 0.691940 0.152 Uiso 1 1 calc R U
C41 C -0.0218(7) 0.3939(7) 0.5838(7) 0.120(3) Uani 1 1 d . .
H41 H -0.077822 0.433809 0.566280 0.144 Uiso 1 1 calc R U
C42 C -0.0371(5) 0.3017(6) 0.5325(6) 0.107(2) Uani 1 1 d . .
H42 H -0.101363 0.278370 0.481004 0.128 Uiso 1 1 calc R U
C43 C 0.0511(5) 0.2397(5) 0.5608(5) 0.0858(16) Uani 1 1 d . .
C44 C 0.0386(6) 0.1411(6) 0.5083(5) 0.111(2) Uani 1 1 d . .
H44A H -0.032974 0.126760 0.459203 0.167 Uiso 1 1 calc R U
H44B H 0.103488 0.144400 0.478629 0.167 Uiso 1 1 calc R U
H44C H 0.036983 0.085950 0.551667 0.167 Uiso 1 1 calc R U
C31 C 0.3519(4) 0.3974(4) 0.5645(4) 0.0631(12) Uani 1 1 d . .
C32 C 0.2926(5) 0.3298(5) 0.4855(4) 0.0831(16) Uani 1 1 d . .
H32 H 0.282596 0.257380 0.489578 0.100 Uiso 1 1 calc R U
C33 C 0.2478(6) 0.3693(7) 0.4002(4) 0.112(3) Uani 1 1 d . .
H33 H 0.203964 0.323315 0.347502 0.134 Uiso 1 1 calc R U
C34 C 0.2672(8) 0.4749(9) 0.3923(7) 0.129(4) Uani 1 1 d . .
H34 H 0.237624 0.501566 0.334379 0.155 Uiso 1 1 calc R U
C35 C 0.3288(7) 0.5395(7) 0.4681(7) 0.111(3) Uani 1 1 d . .
H35 H 0.343790 0.611545 0.461016 0.133 Uiso 1 1 calc R U
C36 C 0.3725(5) 0.5053(5) 0.5582(5) 0.0824(18) Uani 1 1 d . .
C37 C 0.4371(7) 0.5792(5) 0.6424(6) 0.118(3) Uani 1 1 d . .
H37A H 0.442749 0.650269 0.624409 0.178 Uiso 1 1 calc R U
H37B H 0.396304 0.568688 0.693431 0.178 Uiso 1 1 calc R U
H37C H 0.514177 0.566607 0.664355 0.178 Uiso 1 1 calc R U
C24 C 0.5415(4) 0.2495(3) 0.7615(3) 0.0550(11) Uani 1 1 d . .
C25 C 0.6126(5) 0.2924(4) 0.8498(4) 0.0701(14) Uani 1 1 d . .
H25 H 0.580159 0.302584 0.901899 0.084 Uiso 1 1 calc R U
C26 C 0.7346(5) 0.3205(4) 0.8602(5) 0.0896(18) Uani 1 1 d . .
H26 H 0.782788 0.350612 0.919191 0.107 Uiso 1 1 calc R U
C27 C 0.7826(6) 0.3042(5) 0.7848(6) 0.098(2) Uani 1 1 d . .
H27 H 0.863165 0.323917 0.791947 0.117 Uiso 1 1 calc R U
C28 C 0.7125(6) 0.2590(5) 0.6992(6) 0.092(2) Uani 1 1 d . .
H28 H 0.746561 0.247171 0.648528 0.110 Uiso 1 1 calc R U
C29 C 0.5903(5) 0.2294(4) 0.6844(4) 0.0686(14) Uani 1 1 d . .
C30 C 0.5177(6) 0.1755(5) 0.5903(4) 0.0927(19) Uani 1 1 d . .
H30A H 0.567351 0.169206 0.547149 0.139 Uiso 1 1 calc R U
H30B H 0.476887 0.106521 0.600614 0.139 Uiso 1 1 calc R U
H30C H 0.462155 0.215902 0.562581 0.139 Uiso 1 1 calc R U
C45 C 0.3130(5) -0.0293(4) 0.6704(3) 0.0632(12) Uani 1 1 d . .
C46 C 0.3405(6) -0.1192(5) 0.6170(4) 0.0936(18) Uani 1 1 d . .
H46A H 0.408605 -0.138422 0.654863 0.140 Uiso 1 1 calc R U
H46B H 0.275290 -0.178674 0.606093 0.140 Uiso 1 1 calc R U
H46C H 0.354998 -0.097615 0.556106 0.140 Uiso 1 1 calc R U
C47 C -0.0687(17) 0.545(2) 1.047(3) 0.330(17) Uani 1 1 d . .
H22B H 0.175(3) 0.229(4) 1.159(3) 0.14(3) Uiso 1 1 d D .
H22C H 0.259(5) 0.344(3) 1.208(3) 0.16(3) Uiso 1 1 d D .
H22A H 0.313(4) 0.237(4) 1.215(3) 0.12(3) Uiso 1 1 d D .
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_site_symmetry_3
C17 Pt1 N1 92.70(15) .
C17 Pt1 N4 92.58(15) .
N1 Pt1 N4 174.52(12) .
C17 Pt1 O1 177.04(14) .
N1 Pt1 O1 88.94(12) .
N4 Pt1 O1 85.73(12) .
C45 O1 Pt1 120.2(3) .
C47 Cl1 C47 90.8(12) 2_567
C1 N3 C16 132.6(4) .
C1 N3 H3 113.7 .
C16 N3 H3 113.7 .
C1 N2 C9 124.1(4) .
C1 N2 H2 117.9 .
C9 N2 H2 117.9 .
C1 N1 C2 115.4(3) .
C1 N1 Pt1 127.2(3) .
C2 N1 Pt1 117.4(2) .
C23 N6 C38 126.5(4) .
C23 N6 H6 116.8 .
C38 N6 H6 116.8 .
C23 N5 C31 127.4(4) .
C23 N5 H5 116.3 .
C31 N5 H5 116.3 .
C23 N4 C24 119.0(3) .
C23 N4 Pt1 122.9(3) .
C24 N4 Pt1 118.0(2) .
N1 C1 N3 121.6(4) .
N1 C1 N2 122.8(4) .
N3 C1 N2 115.6(4) .
C17 C16 C21 123.0(4) .
C17 C16 N3 122.5(4) .
C21 C16 N3 114.5(4) .
C16 C17 C18 114.0(4) .
C16 C17 Pt1 123.1(3) .
C18 C17 Pt1 122.9(3) .
C19 C18 C17 124.4(5) .
C19 C18 H18 117.8 .
C17 C18 H18 117.8 .
C18 C19 C20 119.3(5) .
C18 C19 H19 120.4 .
C20 C19 H19 120.4 .
C19 C20 C21 120.2(5) .
C19 C20 H20 119.9 .
C21 C20 H20 119.9 .
C20 C21 C16 119.1(5) .
C20 C21 C22 119.7(5) .
C16 C21 C22 121.2(5) .
C21 C22 H22B 112(3) .
C21 C22 H22C 110(3) .
H22B C22 H22C 107(3) .
C21 C22 H22A 112(3) .
H22B C22 H22A 109(3) .
H22C C22 H22A 107(3) .
C14 C9 C10 121.6(5) .
C14 C9 N2 120.2(5) .
C10 C9 N2 118.2(5) .
C9 C10 C11 118.8(6) .
C9 C10 H10 120.6 .
C11 C10 H10 120.6 .
C12 C11 C10 118.7(7) .
C12 C11 H11 120.6 .
C10 C11 H11 120.6 .
C13 C12 C11 122.8(6) .
C13 C12 H12 118.6 .
C11 C12 H12 118.6 .
C12 C13 C14 119.7(6) .
C12 C13 H13 120.1 .
C14 C13 H13 120.1 .
C9 C14 C13 118.3(6) .
C9 C14 C15 121.4(5) .
C13 C14 C15 120.2(6) .
C14 C15 H15A 109.5 .
C14 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C14 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C7 C2 C3 123.0(4) .
C7 C2 N1 118.8(4) .
C3 C2 N1 118.2(4) .
C4 C3 C2 116.9(5) .
C4 C3 H3A 121.6 .
C2 C3 H3A 121.6 .
C3 C4 C5 120.6(6) .
C3 C4 H4 119.7 .
C5 C4 H4 119.7 .
C6 C5 C4 122.0(6) .
C6 C5 H5A 119.0 .
C4 C5 H5A 119.0 .
C5 C6 C7 120.0(6) .
C5 C6 H6A 120.0 .
C7 C6 H6A 120.0 .
C2 C7 C6 117.5(5) .
C2 C7 C8 122.3(5) .
C6 C7 C8 120.2(6) .
C7 C8 H8A 109.5 .
C7 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
C7 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
N4 C23 N6 119.4(4) .
N4 C23 N5 120.4(4) .
N6 C23 N5 120.2(4) .
C43 C38 C39 120.0(5) .
C43 C38 N6 120.6(5) .
C39 C38 N6 119.4(5) .
C40 C39 C38 121.7(7) .
C40 C39 H39 119.1 .
C38 C39 H39 119.1 .
C41 C40 C39 118.5(8) .
C41 C40 H40 120.7 .
C39 C40 H40 120.7 .
C40 C41 C42 124.2(8) .
C40 C41 H41 117.9 .
C42 C41 H41 117.9 .
C41 C42 C43 117.4(7) .
C41 C42 H42 121.3 .
C43 C42 H42 121.3 .
C38 C43 C44 122.5(6) .
C38 C43 C42 118.0(6) .
C44 C43 C42 119.4(7) .
C43 C44 H44A 109.5 .
C43 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C43 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
C32 C31 C36 120.7(5) .
C32 C31 N5 121.2(4) .
C36 C31 N5 118.1(5) .
C31 C32 C33 119.8(6) .
C31 C32 H32 120.1 .
C33 C32 H32 120.1 .
C34 C33 C32 120.4(8) .
C34 C33 H33 119.8 .
C32 C33 H33 119.8 .
C35 C34 C33 119.2(7) .
C35 C34 H34 120.4 .
C33 C34 H34 120.4 .
C34 C35 C36 123.6(7) .
C34 C35 H35 118.2 .
C36 C35 H35 118.2 .
C31 C36 C35 116.2(7) .
C31 C36 C37 121.3(5) .
C35 C36 C37 122.5(6) .
C36 C37 H37A 109.5 .
C36 C37 H37B 109.5 .
H37A C37 H37B 109.5 .
C36 C37 H37C 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
C25 C24 C29 120.5(5) .
C25 C24 N4 118.3(4) .
C29 C24 N4 121.1(4) .
C24 C25 C26 119.3(6) .
C24 C25 H25 120.3 .
C26 C25 H25 120.3 .
C27 C26 C25 120.6(6) .
C27 C26 H26 119.7 .
C25 C26 H26 119.7 .
C28 C27 C26 119.7(6) .
C28 C27 H27 120.2 .
C26 C27 H27 120.2 .
C27 C28 C29 122.4(6) .
C27 C28 H28 118.8 .
C29 C28 H28 118.8 .
C24 C29 C28 117.5(6) .
C24 C29 C30 122.3(5) .
C28 C29 C30 120.2(5) .
C29 C30 H30A 109.5 .
C29 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C29 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
O2 C45 O1 126.8(4) .
O2 C45 C46 119.6(5) .
O1 C45 C46 113.6(5) .
C45 C46 H46A 109.5 .
C45 C46 H46B 109.5 .
H46A C46 H46B 109.5 .
C45 C46 H46C 109.5 .
H46A C46 H46C 109.5 .
H46B C46 H46C 109.5 .
Cl1 C47 Cl1 89.2(12) 2_567
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C17 1.996(4) .
Pt1 N1 2.015(3) .
Pt1 N4 2.034(3) .
Pt1 O1 2.109(3) .
O1 C45 1.278(6) .
O2 C45 1.227(6) .
Cl1 C47 1.851(18) .
Cl1 C47 2.01(3) 2_567
N3 C1 1.333(5) .
N3 C16 1.406(5) .
N3 H3 0.8600 .
N2 C1 1.353(5) .
N2 C9 1.437(5) .
N2 H2 0.8600 .
N1 C1 1.309(5) .
N1 C2 1.466(5) .
N6 C23 1.338(5) .
N6 C38 1.425(6) .
N6 H6 0.8600 .
N5 C23 1.367(5) .
N5 C31 1.418(5) .
N5 H5 0.8600 .
N4 C23 1.312(5) .
N4 C24 1.426(6) .
C16 C17 1.381(6) .
C16 C21 1.391(6) .
C17 C18 1.407(6) .
C18 C19 1.347(6) .
C18 H18 0.9300 .
C19 C20 1.365(7) .
C19 H19 0.9300 .
C20 C21 1.370(7) .
C20 H20 0.9300 .
C21 C22 1.499(9) .
C22 H22B 1.01(4) .
C22 H22C 1.03(4) .
C22 H22A 1.02(4) .
C9 C14 1.353(7) .
C9 C10 1.382(7) .
C10 C11 1.392(7) .
C10 H10 0.9300 .
C11 C12 1.348(9) .
C11 H11 0.9300 .
C12 C13 1.336(9) .
C12 H12 0.9300 .
C13 C14 1.400(8) .
C13 H13 0.9300 .
C14 C15 1.467(9) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C2 C7 1.348(7) .
C2 C3 1.420(6) .
C3 C4 1.372(7) .
C3 H3A 0.9300 .
C4 C5 1.378(8) .
C4 H4 0.9300 .
C5 C6 1.329(8) .
C5 H5A 0.9300 .
C6 C7 1.428(7) .
C6 H6A 0.9300 .
C7 C8 1.441(7) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C38 C43 1.361(8) .
C38 C39 1.387(7) .
C39 C40 1.348(8) .
C39 H39 0.9300 .
C40 C41 1.341(11) .
C40 H40 0.9300 .
C41 C42 1.344(10) .
C41 H41 0.9300 .
C42 C43 1.458(9) .
C42 H42 0.9300 .
C43 C44 1.430(9) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C31 C32 1.368(8) .
C31 C36 1.383(7) .
C32 C33 1.375(8) .
C32 H32 0.9300 .
C33 C34 1.357(11) .
C33 H33 0.9300 .
C34 C35 1.324(12) .
C34 H34 0.9300 .
C35 C36 1.396(9) .
C35 H35 0.9300 .
C36 C37 1.474(10) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C24 C25 1.380(7) .
C24 C29 1.398(6) .
C25 C26 1.409(8) .
C25 H25 0.9300 .
C26 C27 1.358(9) .
C26 H26 0.9300 .
C27 C28 1.356(9) .
C27 H27 0.9300 .
C28 C29 1.404(8) .
C28 H28 0.9300 .
C29 C30 1.489(8) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C45 C46 1.510(7) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
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
N6 H6 O2 0.86 2.05 2.838(5) 152.5 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C2 N1 C1 N3 -178.0(4) . .
Pt1 N1 C1 N3 5.0(6) . .
C2 N1 C1 N2 1.6(6) . .
Pt1 N1 C1 N2 -175.4(3) . .
C16 N3 C1 N1 1.8(8) . .
C16 N3 C1 N2 -177.8(5) . .
C9 N2 C1 N1 178.1(4) . .
C9 N2 C1 N3 -2.3(7) . .
C1 N3 C16 C17 -5.1(8) . .
C1 N3 C16 C21 176.9(5) . .
C21 C16 C17 C18 1.2(7) . .
N3 C16 C17 C18 -176.5(4) . .
C21 C16 C17 Pt1 178.9(4) . .
N3 C16 C17 Pt1 1.1(6) . .
C16 C17 C18 C19 -2.0(8) . .
Pt1 C17 C18 C19 -179.7(5) . .
C17 C18 C19 C20 0.4(10) . .
C18 C19 C20 C21 2.0(10) . .
C19 C20 C21 C16 -2.7(10) . .
C19 C20 C21 C22 178.0(7) . .
C17 C16 C21 C20 1.0(9) . .
N3 C16 C21 C20 178.9(6) . .
C17 C16 C21 C22 -179.7(7) . .
N3 C16 C21 C22 -1.8(9) . .
C1 N2 C9 C14 110.7(6) . .
C1 N2 C9 C10 -69.1(6) . .
C14 C9 C10 C11 -1.4(8) . .
N2 C9 C10 C11 178.3(4) . .
C9 C10 C11 C12 1.8(9) . .
C10 C11 C12 C13 -0.6(10) . .
C11 C12 C13 C14 -1.0(10) . .
C10 C9 C14 C13 -0.2(7) . .
N2 C9 C14 C13 -179.9(5) . .
C10 C9 C14 C15 -179.1(5) . .
N2 C9 C14 C15 1.2(8) . .
C12 C13 C14 C9 1.4(9) . .
C12 C13 C14 C15 -179.7(6) . .
C1 N1 C2 C7 93.9(5) . .
Pt1 N1 C2 C7 -88.7(5) . .
C1 N1 C2 C3 -87.3(5) . .
Pt1 N1 C2 C3 90.0(4) . .
C7 C2 C3 C4 -0.8(7) . .
N1 C2 C3 C4 -179.4(4) . .
C2 C3 C4 C5 0.8(8) . .
C3 C4 C5 C6 -0.3(10) . .
C4 C5 C6 C7 -0.4(10) . .
C3 C2 C7 C6 0.1(7) . .
N1 C2 C7 C6 178.7(4) . .
C3 C2 C7 C8 -178.8(5) . .
N1 C2 C7 C8 -0.2(7) . .
C5 C6 C7 C2 0.5(8) . .
C5 C6 C7 C8 179.5(6) . .
C24 N4 C23 N6 163.8(4) . .
Pt1 N4 C23 N6 -19.5(5) . .
C24 N4 C23 N5 -18.6(6) . .
Pt1 N4 C23 N5 158.0(3) . .
C38 N6 C23 N4 149.8(4) . .
C38 N6 C23 N5 -27.8(6) . .
C31 N5 C23 N4 153.8(4) . .
C31 N5 C23 N6 -28.6(6) . .
C23 N6 C38 C43 140.0(5) . .
C23 N6 C38 C39 -41.1(7) . .
C43 C38 C39 C40 -2.4(9) . .
N6 C38 C39 C40 178.6(6) . .
C38 C39 C40 C41 0.6(12) . .
C39 C40 C41 C42 0.5(14) . .
C40 C41 C42 C43 0.2(12) . .
C39 C38 C43 C44 -179.1(6) . .
N6 C38 C43 C44 -0.2(8) . .
C39 C38 C43 C42 3.1(8) . .
N6 C38 C43 C42 -178.0(5) . .
C41 C42 C43 C38 -2.0(9) . .
C41 C42 C43 C44 -179.9(7) . .
C23 N5 C31 C32 -30.2(7) . .
C23 N5 C31 C36 150.9(4) . .
C36 C31 C32 C33 -3.3(8) . .
N5 C31 C32 C33 177.9(5) . .
C31 C32 C33 C34 3.4(10) . .
C32 C33 C34 C35 -0.7(12) . .
C33 C34 C35 C36 -2.3(13) . .
C32 C31 C36 C35 0.5(8) . .
N5 C31 C36 C35 179.3(5) . .
C32 C31 C36 C37 -179.5(5) . .
N5 C31 C36 C37 -0.7(7) . .
C34 C35 C36 C31 2.3(10) . .
C34 C35 C36 C37 -177.6(7) . .
C23 N4 C24 C25 119.8(4) . .
Pt1 N4 C24 C25 -57.1(5) . .
C23 N4 C24 C29 -63.2(5) . .
Pt1 N4 C24 C29 119.9(4) . .
C29 C24 C25 C26 3.1(7) . .
N4 C24 C25 C26 -179.9(4) . .
C24 C25 C26 C27 -1.1(8) . .
C25 C26 C27 C28 -0.9(8) . .
C26 C27 C28 C29 1.1(9) . .
C25 C24 C29 C28 -2.9(6) . .
N4 C24 C29 C28 -179.9(4) . .
C25 C24 C29 C30 175.0(4) . .
N4 C24 C29 C30 -1.9(7) . .
C27 C28 C29 C24 0.9(8) . .
C27 C28 C29 C30 -177.1(5) . .
Pt1 O1 C45 O2 3.9(7) . .
Pt1 O1 C45 C46 -176.0(3) . .
C47 Cl1 C47 Cl1 0.001(1) 2_567 2_567
