#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:50:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179396 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/93/4329300.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_4329300
loop_
_publ_author_name
'Dmitrii S. Bolotin'
'Nadezhda A. Bokach'
'Matti Haukka'
'Vadim Yu. Kukushkin'
_publ_section_title
;
 Amidoximes Provide Facile Platinum(II)-Mediated Oxime-Nitrile Coupling
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5950
_journal_page_last               5964
_journal_paper_doi               10.1021/ic3006019
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
'2(C20 H28 N8 O2 Pt), 7(C H3 N O2), H2 O, 4(Cl)'
_chemical_formula_sum            'C47 H79 Cl4 N23 O19 Pt2'
_chemical_formula_weight         1802.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.910(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0868(8)
_cell_length_b                   29.1131(17)
_cell_length_c                   17.3762(10)
_cell_measurement_reflns_used    5310
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.54
_cell_measurement_theta_min      2.49
_cell_volume                     6997.4(7)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'Diamond v.3.2c (Brandenburg, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_av_sigmaI/netI    0.1065
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            66760
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    4.228
_exptl_absorpt_correction_T_max  0.8491
_exptl_absorpt_correction_T_min  0.6771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_description       plate
_exptl_crystal_F_000             3592
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
The contribution of the disordered solvent to the calculated structure factors
was taken into account with the BYPASS algorithm (van der Sluis & Spek, 1990),
implemented as the SQUEEZE option in PLATON (Spek, 2003).
;
_refine_diff_density_max         2.716
_refine_diff_density_min         -1.700
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         16048
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0681P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                10237
_reflns_number_total             16048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3006019_si_002_07.cif
_cod_data_source_block           8b
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4329300
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Pt1 Pt 0.80311(2) 0.173169(11) 0.64788(2) 0.02405(9) Uani 1 1 d .
Cl1 Cl 0.6485(3) -0.06460(11) 0.65384(19) 0.0734(10) Uani 1 1 d .
Cl2 Cl 0.56117(15) 0.25594(7) 0.57201(15) 0.0350(5) Uani 1 1 d .
Cl3 Cl 0.31269(15) 0.17000(7) 0.65842(14) 0.0319(5) Uani 1 1 d .
Cl4 Cl 0.7488(2) -0.01367(9) 0.9515(2) 0.0664(10) Uani 1 1 d .
O1 O 0.7141(4) 0.08495(19) 0.6160(4) 0.0320(14) Uani 1 1 d .
O2 O 0.9503(4) 0.24283(18) 0.6914(3) 0.0266(13) Uani 1 1 d .
N1 N 0.6655(5) 0.1591(2) 0.6085(5) 0.0313(18) Uani 1 1 d .
H1 H 0.6209 0.1806 0.6025 0.038 Uiso 1 1 calc R
N2 N 0.5624(5) 0.1002(2) 0.5511(5) 0.0370(19) Uani 1 1 d .
N3 N 0.7966(5) 0.1051(2) 0.6688(4) 0.0274(16) Uani 1 1 d .
N4 N 0.8026(6) 0.0299(3) 0.7110(5) 0.045(2) Uani 1 1 d .
H4A H 0.7537 0.0226 0.6734 0.054 Uiso 1 1 calc R
H4B H 0.8296 0.0087 0.7442 0.054 Uiso 1 1 calc R
N5 N 0.7925(5) 0.2401(2) 0.6299(4) 0.0253(16) Uani 1 1 d .
H5 H 0.7400 0.2525 0.6022 0.030 Uiso 1 1 calc R
N6 N 0.8733(5) 0.3107(2) 0.6678(5) 0.0337(18) Uani 1 1 d .
N7 N 0.9418(5) 0.1933(2) 0.6746(4) 0.0290(17) Uani 1 1 d .
N8 N 1.1078(5) 0.2030(2) 0.6864(4) 0.0335(18) Uani 1 1 d .
H8A H 1.1048 0.2319 0.7001 0.040 Uiso 1 1 calc R
H8B H 1.1639 0.1906 0.6829 0.040 Uiso 1 1 calc R
C1 C 0.6442(6) 0.1158(3) 0.5917(5) 0.0269(19) Uani 1 1 d .
C2 C 0.4854(6) 0.1312(3) 0.5183(7) 0.046(3) Uani 1 1 d .
H2A H 0.4469 0.1386 0.5581 0.069 Uiso 1 1 calc R
H2B H 0.4439 0.1166 0.4733 0.069 Uiso 1 1 calc R
H2C H 0.5129 0.1595 0.5012 0.069 Uiso 1 1 calc R
C3 C 0.5443(8) 0.0489(3) 0.5418(8) 0.058(3) Uani 1 1 d .
H3A H 0.6042 0.0334 0.5358 0.087 Uiso 1 1 calc R
H3B H 0.4943 0.0432 0.4953 0.087 Uiso 1 1 calc R
H3C H 0.5227 0.0370 0.5883 0.087 Uiso 1 1 calc R
C4 C 0.8354(6) 0.0725(3) 0.7175(5) 0.0269(19) Uani 1 1 d .
C5 C 0.9175(6) 0.0848(3) 0.7813(5) 0.033(2) Uani 1 1 d .
C6 C 0.9225(7) 0.1282(3) 0.8191(6) 0.036(2) Uani 1 1 d .
H6 H 0.8728 0.1502 0.8034 0.043 Uiso 1 1 calc R
C7 C 0.9976(8) 0.1383(3) 0.8772(6) 0.042(2) Uani 1 1 d .
H7 H 1.0017 0.1681 0.8999 0.051 Uiso 1 1 calc R
C8 C 1.0685(8) 0.1066(4) 0.9046(6) 0.048(3) Uani 1 1 d .
H8 H 1.1193 0.1138 0.9472 0.058 Uiso 1 1 calc R
C9 C 1.0639(7) 0.0634(4) 0.8680(6) 0.047(3) Uani 1 1 d .
H9 H 1.1132 0.0415 0.8852 0.057 Uiso 1 1 calc R
C10 C 0.9895(7) 0.0525(3) 0.8081(6) 0.040(2) Uani 1 1 d .
H10 H 0.9867 0.0230 0.7848 0.049 Uiso 1 1 calc R
C11 C 0.8664(6) 0.2650(3) 0.6607(5) 0.0260(19) Uani 1 1 d .
C12 C 0.7889(6) 0.3389(3) 0.6379(7) 0.042(3) Uani 1 1 d .
H12A H 0.7301 0.3217 0.6414 0.063 Uiso 1 1 calc R
H12B H 0.7885 0.3469 0.5831 0.063 Uiso 1 1 calc R
H12C H 0.7912 0.3670 0.6692 0.063 Uiso 1 1 calc R
C13 C 0.9623(7) 0.3330(3) 0.7021(6) 0.043(3) Uani 1 1 d .
H13A H 1.0000 0.3128 0.7415 0.064 Uiso 1 1 calc R
H13B H 0.9481 0.3618 0.7269 0.064 Uiso 1 1 calc R
H13C H 0.9996 0.3397 0.6611 0.064 Uiso 1 1 calc R
C14 C 1.0290(6) 0.1782(3) 0.6711(5) 0.028(2) Uani 1 1 d .
C15 C 1.0385(6) 0.1291(3) 0.6488(6) 0.034(2) Uani 1 1 d .
C16 C 1.1140(7) 0.1035(3) 0.6886(6) 0.041(2) Uani 1 1 d .
H16 H 1.1578 0.1168 0.7310 0.049 Uiso 1 1 calc R
C17 C 1.1269(9) 0.0582(3) 0.6671(8) 0.059(4) Uani 1 1 d .
H17 H 1.1799 0.0404 0.6932 0.070 Uiso 1 1 calc R
C18 C 1.0570(11) 0.0392(4) 0.6040(9) 0.072(4) Uani 1 1 d .
H18 H 1.0614 0.0078 0.5904 0.086 Uiso 1 1 calc R
C19 C 0.9849(8) 0.0654(4) 0.5636(7) 0.056(3) Uani 1 1 d .
H19 H 0.9417 0.0529 0.5200 0.067 Uiso 1 1 calc R
C20 C 0.9743(7) 0.1105(3) 0.5861(6) 0.040(3) Uani 1 1 d .
H20 H 0.9230 0.1288 0.5586 0.048 Uiso 1 1 calc R
Pt1B Pt 0.70658(2) 0.127964(11) 0.916804(19) 0.02286(9) Uani 1 1 d .
O1B O 0.5335(4) 0.12730(18) 0.7976(3) 0.0295(14) Uani 1 1 d .
O2B O 0.8731(4) 0.16072(19) 1.0237(4) 0.0290(14) Uani 1 1 d .
N1B N 0.6461(5) 0.0751(2) 0.8537(4) 0.0294(17) Uani 1 1 d .
H1B H 0.6734 0.0479 0.8564 0.035 Uiso 1 1 calc R
N2B N 0.5054(5) 0.0519(2) 0.7706(4) 0.0327(18) Uani 1 1 d .
N3B N 0.6075(5) 0.1597(2) 0.8335(4) 0.0236(16) Uani 1 1 d .
N4B N 0.5273(5) 0.2045(2) 0.7306(4) 0.0321(18) Uani 1 1 d .
H4B1 H 0.4822 0.1835 0.7180 0.038 Uiso 1 1 calc R
H4B2 H 0.5244 0.2302 0.7035 0.038 Uiso 1 1 calc R
N5B N 0.8070(5) 0.0912(2) 0.9848(4) 0.0275(17) Uani 1 1 d .
H5B H 0.8026 0.0612 0.9894 0.033 Uiso 1 1 calc R
N6B N 0.9624(5) 0.0981(2) 1.0613(4) 0.0325(18) Uani 1 1 d .
N7B N 0.7734(5) 0.1749(2) 0.9925(4) 0.0261(16) Uani 1 1 d .
N9B N 0.8287(5) 0.2411(2) 1.0601(4) 0.0289(17) Uani 1 1 d .
H9B1 H 0.8883 0.2305 1.0684 0.035 Uiso 1 1 calc R
H9B2 H 0.8165 0.2683 1.0781 0.035 Uiso 1 1 calc R
C1B C 0.5651(6) 0.0832(3) 0.8090(5) 0.0247(18) Uani 1 1 d .
C2B C 0.5323(7) 0.0041(3) 0.7817(6) 0.039(2) Uani 1 1 d .
H2B1 H 0.5882 -0.0022 0.7573 0.059 Uiso 1 1 calc R
H2B2 H 0.4779 -0.0153 0.7573 0.059 Uiso 1 1 calc R
H2B3 H 0.5489 -0.0027 0.8378 0.059 Uiso 1 1 calc R
C3B C 0.4166(8) 0.0636(4) 0.7173(6) 0.054(3) Uani 1 1 d .
H3B1 H 0.3937 0.0936 0.7315 0.082 Uiso 1 1 calc R
H3B2 H 0.3674 0.0403 0.7208 0.082 Uiso 1 1 calc R
H3B3 H 0.4285 0.0647 0.6636 0.082 Uiso 1 1 calc R
C4B C 0.5995(6) 0.1976(3) 0.7907(5) 0.0224(18) Uani 1 1 d .
C5B C 0.6717(6) 0.2354(3) 0.8096(5) 0.0230(18) Uani 1 1 d .
C6B C 0.6398(6) 0.2806(3) 0.7964(5) 0.0267(19) Uani 1 1 d .
H6B H 0.5736 0.2871 0.7766 0.032 Uiso 1 1 calc R
C7B C 0.7065(8) 0.3159(3) 0.8128(6) 0.039(2) Uani 1 1 d .
H7B H 0.6841 0.3466 0.8043 0.047 Uiso 1 1 calc R
C8B C 0.8021(7) 0.3089(3) 0.8405(6) 0.037(2) Uani 1 1 d .
H8B1 H 0.8460 0.3339 0.8508 0.045 Uiso 1 1 calc R
C9B C 0.8337(7) 0.2633(3) 0.8533(6) 0.039(2) Uani 1 1 d .
H9B H 0.8999 0.2572 0.8736 0.046 Uiso 1 1 calc R
C10B C 0.7680(6) 0.2267(3) 0.8362(5) 0.028(2) Uani 1 1 d .
H10B H 0.7904 0.1959 0.8430 0.034 Uiso 1 1 calc R
C11B C 0.8793(6) 0.1144(3) 1.0219(5) 0.0270(19) Uani 1 1 d .
C12B C 0.9821(7) 0.0498(3) 1.0587(6) 0.043(3) Uani 1 1 d .
H12D H 0.9611 0.0385 1.0051 0.065 Uiso 1 1 calc R
H12E H 0.9470 0.0334 1.0939 0.065 Uiso 1 1 calc R
H12F H 1.0517 0.0445 1.0754 0.065 Uiso 1 1 calc R
C13B C 1.0326(8) 0.1281(3) 1.1083(7) 0.056(3) Uani 1 1 d .
H13D H 1.0532 0.1517 1.0746 0.084 Uiso 1 1 calc R
H13E H 1.0888 0.1101 1.1332 0.084 Uiso 1 1 calc R
H13F H 1.0032 0.1429 1.1487 0.084 Uiso 1 1 calc R
C14B C 0.7562(6) 0.2157(3) 1.0198(5) 0.0235(18) Uani 1 1 d .
C15B C 0.6586(6) 0.2331(3) 1.0052(5) 0.0264(19) Uani 1 1 d .
C16B C 0.6395(6) 0.2793(3) 0.9891(5) 0.034(2) Uani 1 1 d .
H16B H 0.6916 0.2995 0.9859 0.041 Uiso 1 1 calc R
C17B C 0.5464(7) 0.2964(3) 0.9775(5) 0.038(2) Uani 1 1 d .
H17B H 0.5346 0.3280 0.9655 0.045 Uiso 1 1 calc R
C18B C 0.4709(7) 0.2675(4) 0.9836(6) 0.042(3) Uani 1 1 d .
H18B H 0.4068 0.2792 0.9759 0.050 Uiso 1 1 calc R
C19B C 0.4883(7) 0.2210(4) 1.0013(6) 0.044(3) Uani 1 1 d .
H19B H 0.4365 0.2012 1.0068 0.053 Uiso 1 1 calc R
C20B C 0.5823(6) 0.2041(3) 1.0106(5) 0.031(2) Uani 1 1 d .
H20B H 0.5942 0.1724 1.0209 0.037 Uiso 1 1 calc R
O3 O 0.8106(5) -0.0505(3) 0.7999(5) 0.075(3) Uani 1 1 d .
H3O H 0.7713 -0.0709 0.7782 0.112 Uiso 1 1 d R
H3P H 0.7952 -0.0437 0.8435 0.112 Uiso 1 1 d R
O4 O 0.8250(6) -0.0177(3) 0.5427(5) 0.070(3) Uani 1 1 d .
O5 O 0.6941(6) -0.0306(3) 0.4573(5) 0.063(2) Uani 1 1 d .
N9 N 0.7669(7) -0.0435(3) 0.5025(5) 0.048(2) Uani 1 1 d .
C21 C 0.7840(8) -0.0940(3) 0.5093(7) 0.050(3) Uani 1 1 d .
H21A H 0.7554 -0.1062 0.5522 0.075 Uiso 1 1 calc R
H21B H 0.8537 -0.1000 0.5200 0.075 Uiso 1 1 calc R
H21C H 0.7543 -0.1089 0.4601 0.075 Uiso 1 1 calc R
O6 O 0.8194(9) 0.0454(5) 1.1616(7) 0.124(4) Uani 1 1 d DU
O7 O 0.7131(13) 0.0162(6) 1.2141(11) 0.199(7) Uani 1 1 d DU
N10 N 0.7374(10) 0.0392(5) 1.1662(9) 0.111(5) Uani 1 1 d DU
C22 C 0.6623(10) 0.0679(5) 1.1197(9) 0.098(5) Uani 1 1 d DU
H22A H 0.5985 0.0563 1.1246 0.147 Uiso 1 1 calc R
H22B H 0.6688 0.0671 1.0645 0.147 Uiso 1 1 calc R
H22C H 0.6695 0.0996 1.1388 0.147 Uiso 1 1 calc R
O8 O 0.5434(8) -0.1042(4) 0.9716(7) 0.102(4) Uani 1 1 d DU
O9 O 0.6593(11) -0.1038(6) 1.0718(10) 0.203(8) Uani 1 1 d DU
N11 N 0.5847(12) -0.0872(6) 1.0311(10) 0.144(7) Uani 1 1 d DU
C23 C 0.5366(12) -0.0482(5) 1.0425(10) 0.125(7) Uani 1 1 d DU
H23A H 0.4883 -0.0415 0.9954 0.187 Uiso 1 1 calc R
H23B H 0.5825 -0.0227 1.0530 0.187 Uiso 1 1 calc R
H23C H 0.5043 -0.0524 1.0872 0.187 Uiso 1 1 calc R
O10 O 0.8023(13) 0.1518(6) 0.1899(10) 0.179(6) Uani 1 1 d U
O11 O 0.6935(8) 0.1992(4) 0.1991(7) 0.105(4) Uani 1 1 d U
N12 N 0.7702(10) 0.1889(4) 0.2197(8) 0.081(3) Uani 1 1 d U
C24 C 0.8484(9) 0.2146(5) 0.2630(8) 0.086(5) Uani 1 1 d .
H24A H 0.8875 0.2273 0.2270 0.128 Uiso 1 1 calc R
H24B H 0.8887 0.1945 0.3010 0.128 Uiso 1 1 calc R
H24C H 0.8230 0.2397 0.2907 0.128 Uiso 1 1 calc R
O12 O 0.8982(19) 0.0860(8) 0.3704(14) 0.274(11) Uani 1 1 d U
O13 O 0.9998(10) 0.1326(5) 0.3219(9) 0.139(5) Uani 1 1 d U
N13 N 0.9730(13) 0.0949(5) 0.3341(10) 0.119(5) Uani 1 1 d U
C25 C 1.0183(14) 0.0609(5) 0.2992(11) 0.122(7) Uani 1 1 d .
H25A H 1.0187 0.0693 0.2447 0.183 Uiso 1 1 calc R
H25B H 0.9833 0.0319 0.3005 0.183 Uiso 1 1 calc R
H25C H 1.0849 0.0573 0.3276 0.183 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'
O O 0.0106 0.0060 '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'
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
N1 Pt1 N5 96.3(3) ?
N1 Pt1 N7 171.9(3) ?
N5 Pt1 N7 77.9(3) yes
N1 Pt1 N3 77.5(3) yes
N5 Pt1 N3 172.7(3) ?
N7 Pt1 N3 108.7(3) ?
C1 O1 N3 112.2(6) ?
C11 O2 N7 110.8(6) ?
C1 N1 Pt1 116.3(6) ?
C1 N1 H1 121.8 ?
Pt1 N1 H1 121.8 ?
C1 N2 C2 120.8(7) ?
C1 N2 C3 120.7(8) ?
C2 N2 C3 118.3(8) ?
C4 N3 O1 107.3(6) ?
C4 N3 Pt1 142.5(6) ?
O1 N3 Pt1 109.8(5) ?
C4 N4 H4A 120.0 ?
C4 N4 H4B 120.0 ?
H4A N4 H4B 120.0 ?
C11 N5 Pt1 117.0(6) ?
C11 N5 H5 121.5 ?
Pt1 N5 H5 121.5 ?
C11 N6 C13 122.0(7) ?
C11 N6 C12 119.1(8) ?
C13 N6 C12 118.9(7) ?
C14 N7 O2 107.1(7) ?
C14 N7 Pt1 140.2(6) ?
O2 N7 Pt1 111.7(4) ?
C14 N8 H8A 120.0 ?
C14 N8 H8B 120.0 ?
H8A N8 H8B 120.0 ?
N2 C1 N1 126.3(8) ?
N2 C1 O1 117.0(7) ?
N1 C1 O1 116.7(7) ?
N2 C2 H2A 109.5 ?
N2 C2 H2B 109.5 ?
H2A C2 H2B 109.5 ?
N2 C2 H2C 109.5 ?
H2A C2 H2C 109.5 ?
H2B C2 H2C 109.5 ?
N2 C3 H3A 109.5 ?
N2 C3 H3B 109.5 ?
H3A C3 H3B 109.5 ?
N2 C3 H3C 109.5 ?
H3A C3 H3C 109.5 ?
H3B C3 H3C 109.5 ?
N4 C4 N3 121.7(8) ?
N4 C4 C5 120.1(8) ?
N3 C4 C5 118.3(7) ?
C10 C5 C6 118.4(9) ?
C10 C5 C4 120.0(8) ?
C6 C5 C4 121.5(8) ?
C7 C6 C5 120.2(9) ?
C7 C6 H6 119.9 ?
C5 C6 H6 119.9 ?
C6 C7 C8 121.8(10) ?
C6 C7 H7 119.1 ?
C8 C7 H7 119.1 ?
C7 C8 C9 118.4(10) ?
C7 C8 H8 120.8 ?
C9 C8 H8 120.8 ?
C10 C9 C8 121.0(9) ?
C10 C9 H9 119.5 ?
C8 C9 H9 119.5 ?
C9 C10 C5 120.1(10) ?
C9 C10 H10 119.9 ?
C5 C10 H10 119.9 ?
N5 C11 N6 129.1(8) ?
N5 C11 O2 117.7(7) ?
N6 C11 O2 113.1(7) ?
N6 C12 H12A 109.5 ?
N6 C12 H12B 109.5 ?
H12A C12 H12B 109.5 ?
N6 C12 H12C 109.5 ?
H12A C12 H12C 109.5 ?
H12B C12 H12C 109.5 ?
N6 C13 H13A 109.5 ?
N6 C13 H13B 109.5 ?
H13A C13 H13B 109.5 ?
N6 C13 H13C 109.5 ?
H13A C13 H13C 109.5 ?
H13B C13 H13C 109.5 ?
N8 C14 N7 124.9(8) ?
N8 C14 C15 117.7(8) ?
N7 C14 C15 117.4(8) ?
C16 C15 C20 120.8(10) ?
C16 C15 C14 119.2(9) ?
C20 C15 C14 120.0(8) ?
C15 C16 C17 120.5(11) ?
C15 C16 H16 119.8 ?
C17 C16 H16 119.8 ?
C16 C17 C18 117.6(11) ?
C16 C17 H17 121.2 ?
C18 C17 H17 121.2 ?
C19 C18 C17 121.0(10) ?
C19 C18 H18 119.5 ?
C17 C18 H18 119.5 ?
C18 C19 C20 119.9(11) ?
C18 C19 H19 120.1 ?
C20 C19 H19 120.1 ?
C19 C20 C15 120.1(11) ?
C19 C20 H20 120.0 ?
C15 C20 H20 120.0 ?
N5B Pt1B N1B 95.4(3) ?
N5B Pt1B N7B 77.5(3) yes
N1B Pt1B N7B 172.0(3) ?
N5B Pt1B N3B 171.4(3) ?
N1B Pt1B N3B 78.1(3) yes
N7B Pt1B N3B 109.3(3) ?
C1B O1B N3B 111.1(6) ?
C11B O2B N7B 109.6(6) ?
C1B N1B Pt1B 115.7(6) ?
C1B N1B H1B 122.1 ?
Pt1B N1B H1B 122.1 ?
C1B N2B C2B 117.9(7) ?
C1B N2B C3B 123.2(8) ?
C2B N2B C3B 118.8(7) ?
C4B N3B O1B 108.7(6) ?
C4B N3B Pt1B 138.9(5) ?
O1B N3B Pt1B 110.5(4) ?
C4B N4B H4B1 120.0 ?
C4B N4B H4B2 120.0 ?
H4B1 N4B H4B2 120.0 ?
C11B N5B Pt1B 115.0(6) ?
C11B N5B H5B 122.5 ?
Pt1B N5B H5B 122.5 ?
C11B N6B C12B 119.3(7) ?
C11B N6B C13B 121.1(7) ?
C12B N6B C13B 119.5(7) ?
C14B N7B O2B 110.4(6) ?
C14B N7B Pt1B 139.1(6) ?
O2B N7B Pt1B 110.4(4) ?
C14B N9B H9B1 120.0 ?
C14B N9B H9B2 120.0 ?
H9B1 N9B H9B2 120.0 ?
N1B C1B N2B 125.9(8) ?
N1B C1B O1B 119.6(7) ?
N2B C1B O1B 114.5(7) ?
N2B C2B H2B1 109.5 ?
N2B C2B H2B2 109.5 ?
H2B1 C2B H2B2 109.5 ?
N2B C2B H2B3 109.5 ?
H2B1 C2B H2B3 109.5 ?
H2B2 C2B H2B3 109.5 ?
N2B C3B H3B1 109.5 ?
N2B C3B H3B2 109.5 ?
H3B1 C3B H3B2 109.5 ?
N2B C3B H3B3 109.5 ?
H3B1 C3B H3B3 109.5 ?
H3B2 C3B H3B3 109.5 ?
N3B C4B N4B 122.7(7) ?
N3B C4B C5B 120.6(7) ?
N4B C4B C5B 116.7(8) ?
C10B C5B C6B 119.8(7) ?
C10B C5B C4B 121.8(7) ?
C6B C5B C4B 118.4(7) ?
C7B C6B C5B 118.8(8) ?
C7B C6B H6B 120.6 ?
C5B C6B H6B 120.6 ?
C8B C7B C6B 123.4(9) ?
C8B C7B H7B 118.3 ?
C6B C7B H7B 118.3 ?
C7B C8B C9B 117.6(8) ?
C7B C8B H8B1 121.2 ?
C9B C8B H8B1 121.2 ?
C8B C9B C10B 120.4(9) ?
C8B C9B H9B 119.8 ?
C10B C9B H9B 119.8 ?
C5B C10B C9B 120.0(8) ?
C5B C10B H10B 120.0 ?
C9B C10B H10B 120.0 ?
N5B C11B N6B 127.4(8) ?
N5B C11B O2B 119.1(7) ?
N6B C11B O2B 113.5(7) ?
N6B C12B H12D 109.5 ?
N6B C12B H12E 109.5 ?
H12D C12B H12E 109.5 ?
N6B C12B H12F 109.5 ?
H12D C12B H12F 109.5 ?
H12E C12B H12F 109.5 ?
N6B C13B H13D 109.5 ?
N6B C13B H13E 109.5 ?
H13D C13B H13E 109.5 ?
N6B C13B H13F 109.5 ?
H13D C13B H13F 109.5 ?
H13E C13B H13F 109.5 ?
N7B C14B N9B 120.7(7) ?
N7B C14B C15B 119.0(7) ?
N9B C14B C15B 120.3(7) ?
C20B C15B C16B 118.8(8) ?
C20B C15B C14B 120.1(8) ?
C16B C15B C14B 121.1(8) ?
C17B C16B C15B 121.3(9) ?
C17B C16B H16B 119.3 ?
C15B C16B H16B 119.3 ?
C18B C17B C16B 119.7(10) ?
C18B C17B H17B 120.2 ?
C16B C17B H17B 120.2 ?
C17B C18B C19B 120.1(9) ?
C17B C18B H18B 119.9 ?
C19B C18B H18B 119.9 ?
C20B C19B C18B 119.4(9) ?
C20B C19B H19B 120.3 ?
C18B C19B H19B 120.3 ?
C15B C20B C19B 120.7(9) ?
C15B C20B H20B 119.7 ?
C19B C20B H20B 119.7 ?
H3O O3 H3P 107.7 ?
O5 N9 O4 124.3(10) ?
O5 N9 C21 117.1(9) ?
O4 N9 C21 118.5(10) ?
N9 C21 H21A 109.5 ?
N9 C21 H21B 109.5 ?
H21A C21 H21B 109.5 ?
N9 C21 H21C 109.5 ?
H21A C21 H21C 109.5 ?
H21B C21 H21C 109.5 ?
O7 N10 O6 123.7(17) ?
O7 N10 C22 116.3(16) ?
O6 N10 C22 119.1(15) ?
N10 C22 H22A 109.5 ?
N10 C22 H22B 109.5 ?
H22A C22 H22B 109.5 ?
N10 C22 H22C 109.5 ?
H22A C22 H22C 109.5 ?
H22B C22 H22C 109.5 ?
O8 N11 O9 123.5(16) ?
O8 N11 C23 107.3(14) ?
O9 N11 C23 129.3(16) ?
N11 C23 H23A 109.5 ?
N11 C23 H23B 109.5 ?
H23A C23 H23B 109.5 ?
N11 C23 H23C 109.5 ?
H23A C23 H23C 109.5 ?
H23B C23 H23C 109.5 ?
O11 N12 O10 118.7(16) ?
O11 N12 C24 129.5(15) ?
O10 N12 C24 110.5(14) ?
N12 C24 H24A 109.5 ?
N12 C24 H24B 109.5 ?
H24A C24 H24B 109.5 ?
N12 C24 H24C 109.5 ?
H24A C24 H24C 109.5 ?
H24B C24 H24C 109.5 ?
O13 N13 O12 124(2) ?
O13 N13 C25 113.2(19) ?
O12 N13 C25 122.2(18) ?
N13 C25 H25A 109.5 ?
N13 C25 H25B 109.5 ?
H25A C25 H25B 109.5 ?
N13 C25 H25C 109.5 ?
H25A C25 H25C 109.5 ?
H25B C25 H25C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 N1 1.972(7) yes
Pt1 N5 1.976(7) yes
Pt1 N7 2.008(7) yes
Pt1 N3 2.020(7) yes
O1 C1 1.341(10) ?
O1 N3 1.460(9) ?
O2 C11 1.363(10) ?
O2 N7 1.472(8) ?
N1 C1 1.316(10) ?
N1 H1 0.8800 ?
N2 C1 1.314(11) ?
N2 C2 1.443(11) ?
N2 C3 1.517(11) ?
N3 C4 1.320(10) ?
N4 C4 1.321(11) ?
N4 H4A 0.8800 ?
N4 H4B 0.8800 ?
N5 C11 1.299(10) ?
N5 H5 0.8800 ?
N6 C11 1.339(10) ?
N6 C13 1.437(11) ?
N6 C12 1.456(10) ?
N7 C14 1.316(11) ?
N8 C14 1.308(11) ?
N8 H8A 0.8800 ?
N8 H8B 0.8800 ?
C2 H2A 0.9800 ?
C2 H2B 0.9800 ?
C2 H2C 0.9800 ?
C3 H3A 0.9800 ?
C3 H3B 0.9800 ?
C3 H3C 0.9800 ?
C4 C5 1.487(12) ?
C5 C10 1.395(12) ?
C5 C6 1.418(13) ?
C6 C7 1.350(13) ?
C6 H6 0.9500 ?
C7 C8 1.376(14) ?
C7 H7 0.9500 ?
C8 C9 1.404(14) ?
C8 H8 0.9500 ?
C9 C10 1.367(13) ?
C9 H9 0.9500 ?
C10 H10 0.9500 ?
C12 H12A 0.9800 ?
C12 H12B 0.9800 ?
C12 H12C 0.9800 ?
C13 H13A 0.9800 ?
C13 H13B 0.9800 ?
C13 H13C 0.9800 ?
C14 C15 1.496(12) ?
C15 C16 1.373(12) ?
C15 C20 1.386(13) ?
C16 C17 1.392(13) ?
C16 H16 0.9500 ?
C17 C18 1.439(18) ?
C17 H17 0.9500 ?
C18 C19 1.355(17) ?
C18 H18 0.9500 ?
C19 C20 1.386(14) ?
C19 H19 0.9500 ?
C20 H20 0.9500 ?
Pt1B N5B 1.978(6) ?
Pt1B N1B 1.986(7) ?
Pt1B N7B 2.004(7) ?
Pt1B N3B 2.032(6) ?
O1B C1B 1.360(10) ?
O1B N3B 1.456(8) ?
O2B C11B 1.353(10) ?
O2B N7B 1.466(8) ?
N1B C1B 1.274(10) ?
N1B H1B 0.8800 ?
N2B C1B 1.331(10) ?
N2B C2B 1.447(11) ?
N2B C3B 1.450(11) ?
N3B C4B 1.323(10) ?
N4B C4B 1.328(10) ?
N4B H4B1 0.8800 ?
N4B H4B2 0.8800 ?
N5B C11B 1.289(10) ?
N5B H5B 0.8800 ?
N6B C11B 1.326(10) ?
N6B C12B 1.437(11) ?
N6B C13B 1.449(11) ?
N7B C14B 1.318(10) ?
N9B C14B 1.343(10) ?
N9B H9B1 0.8800 ?
N9B H9B2 0.8800 ?
C2B H2B1 0.9800 ?
C2B H2B2 0.9800 ?
C2B H2B3 0.9800 ?
C3B H3B1 0.9800 ?
C3B H3B2 0.9800 ?
C3B H3B3 0.9800 ?
C4B C5B 1.493(11) ?
C5B C10B 1.372(11) ?
C5B C6B 1.395(11) ?
C6B C7B 1.385(12) ?
C6B H6B 0.9500 ?
C7B C8B 1.357(13) ?
C7B H7B 0.9500 ?
C8B C9B 1.403(13) ?
C8B H8B1 0.9500 ?
C9B C10B 1.406(12) ?
C9B H9B 0.9500 ?
C10B H10B 0.9500 ?
C12B H12D 0.9800 ?
C12B H12E 0.9800 ?
C12B H12F 0.9800 ?
C13B H13D 0.9800 ?
C13B H13E 0.9800 ?
C13B H13F 0.9800 ?
C14B C15B 1.443(11) ?
C15B C20B 1.383(12) ?
C15B C16B 1.390(12) ?
C16B C17B 1.381(12) ?
C16B H16B 0.9500 ?
C17B C18B 1.376(14) ?
C17B H17B 0.9500 ?
C18B C19B 1.400(14) ?
C18B H18B 0.9500 ?
C19B C20B 1.393(12) ?
C19B H19B 0.9500 ?
C20B H20B 0.9500 ?
O3 H3O 0.8500 ?
O3 H3P 0.8501 ?
O4 N9 1.227(10) ?
O5 N9 1.226(11) ?
N9 C21 1.490(13) ?
C21 H21A 0.9800 ?
C21 H21B 0.9800 ?
C21 H21C 0.9800 ?
O6 N10 1.187(13) ?
O7 N10 1.170(14) ?
N10 C22 1.465(11) ?
C22 H22A 0.9800 ?
C22 H22B 0.9800 ?
C22 H22C 0.9800 ?
O8 N11 1.194(13) ?
O9 N11 1.247(14) ?
N11 C23 1.356(14) ?
C23 H23A 0.9800 ?
C23 H23B 0.9800 ?
C23 H23C 0.9800 ?
O10 N12 1.315(18) ?
O11 N12 1.113(13) ?
N12 C24 1.424(16) ?
C24 H24A 0.9800 ?
C24 H24B 0.9800 ?
C24 H24C 0.9800 ?
O12 N13 1.35(3) ?
O13 N13 1.192(17) ?
N13 C25 1.38(2) ?
C25 H25A 0.9800 ?
C25 H25B 0.9800 ?
C25 H25C 0.9800 ?
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
O3 H3O Cl1 0.85 2.51 3.103(9) 128.0 yes
O3 H3P Cl4 0.85 2.28 3.117(11) 170.6 yes
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.187 0.310 0.888 183 90 ' '
2 0.313 0.810 0.612 183 90 ' '
3 0.687 0.190 0.388 183 93 ' '
4 0.813 0.690 0.112 183 95 ' '
