#------------------------------------------------------------------------------
#$Date: 2018-08-20 17:01:25 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209991 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/23/4302327.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_4302327
loop_
_publ_author_name
'Berenguer, Jesús R'
'Gil, Belén'
'Fernández, Julio'
'Forniés, Juan'
'Lalinde, Elena'
_publ_section_title
;
 Self-Assembly of Luminescent Alkynyl-Based Platinum--Cadmium Complexes
 Containing Auxiliary Diimine or Terpyridine Ligands
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5250
_journal_page_last               5262
_journal_paper_doi               10.1021/ic9002109
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C53.25 H36.5 Cd F10 N4 O1.75 Pt'
_chemical_formula_weight         1258.6
_chemical_name_common            gi67
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2009-03-12T20:51:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                91.2460(10)
_cell_angle_beta                 91.6520(10)
_cell_angle_gamma                116.060(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4895(2)
_cell_length_b                   12.1929(3)
_cell_length_c                   19.8162(5)
_cell_measurement_reflns_used    26892
_cell_measurement_temperature    293(2)
_cell_volume                     2490.96(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0402496
_diffrn_orient_matrix_UB_12      0.0891234
_diffrn_orient_matrix_UB_13      0.0129422
_diffrn_orient_matrix_UB_21      0.08606
_diffrn_orient_matrix_UB_22      -0.0008974
_diffrn_orient_matrix_UB_23      0.0072842
_diffrn_orient_matrix_UB_31      0.0194336
_diffrn_orient_matrix_UB_32      0.0200876
_diffrn_orient_matrix_UB_33      -0.0482897
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9380
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         4.12
_exptl_absorpt_coefficient_mu    3.309
_exptl_absorpt_correction_T_max  1.129
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
platon (Spek 1995)
;
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         9380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0372P)²+1.6264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                7484
_reflns_number_total             9380
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4338558
_cod_data_source_file            ic9002109_si_002_1.cif
_cod_data_source_block           1a_1.75acetone
_cod_original_cell_volume        2490.96(10)
_cod_database_code               4302327
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1576(5) 0.1585(5) 0.7192(3) 0.0523(13) Uani 1 1 d . . .
C2 C 0.2792(5) 0.1819(5) 0.7468(3) 0.0587(14) Uani 1 1 d . . .
C3 C 0.3870(6) 0.2032(6) 0.7091(4) 0.0715(17) Uani 1 1 d . . .
C4 C 0.3737(7) 0.1971(7) 0.6397(4) 0.083(2) Uani 1 1 d . . .
C5 C 0.2559(9) 0.1724(7) 0.6108(3) 0.088(2) Uani 1 1 d . . .
C6 C 0.1518(7) 0.1544(6) 0.6501(3) 0.0730(17) Uani 1 1 d . . .
C7 C 0.0552(5) 0.3240(5) 0.7532(3) 0.0513(13) Uani 1 1 d . . .
C8 C 0.1492(6) 0.4255(5) 0.7862(3) 0.0573(14) Uani 1 1 d . . .
C9 C 0.1847(6) 0.5428(5) 0.7655(3) 0.0670(16) Uani 1 1 d . . .
C10 C 0.1240(8) 0.5607(6) 0.7100(4) 0.0781(19) Uani 1 1 d . . .
C11 C 0.0268(8) 0.4624(6) 0.6768(3) 0.0786(19) Uani 1 1 d . . .
C12 C -0.0078(7) 0.3464(6) 0.6986(3) 0.0689(17) Uani 1 1 d . . .
C13 C -0.0324(4) -0.0313(5) 0.7958(2) 0.0455(12) Uani 1 1 d . . .
C14 C -0.0579(5) -0.1381(5) 0.7998(3) 0.0497(13) Uani 1 1 d . . .
C15 C -0.0874(5) -0.2643(5) 0.8022(3) 0.0563(14) Uani 1 1 d . . .
C16 C -0.0495(6) -0.3098(6) 0.8582(4) 0.0714(17) Uani 1 1 d . . .
H16 H -0.0013 -0.2567 0.8937 0.086 Uiso 1 1 calc R . .
C17 C -0.0829(7) -0.4334(8) 0.8616(5) 0.095(3) Uani 1 1 d . . .
H17 H -0.0587 -0.463 0.8996 0.114 Uiso 1 1 calc R . .
C18 C -0.1507(9) -0.5105(7) 0.8096(5) 0.098(3) Uani 1 1 d . . .
H18 H -0.1722 -0.5932 0.8123 0.118 Uiso 1 1 calc R . .
C19 C -0.1883(8) -0.4702(7) 0.7534(5) 0.094(2) Uani 1 1 d . . .
H19 H -0.235 -0.5247 0.718 0.112 Uiso 1 1 calc R . .
C20 C -0.1556(6) -0.3454(6) 0.7495(4) 0.0751(18) Uani 1 1 d . . .
H20 H -0.1801 -0.317 0.711 0.09 Uiso 1 1 calc R . .
C21 C -0.1184(5) 0.1632(5) 0.8421(3) 0.0463(12) Uani 1 1 d . . .
C22 C -0.1817(5) 0.1907(5) 0.8796(3) 0.0542(13) Uani 1 1 d . . .
C23 C -0.2438(6) 0.2383(5) 0.9264(3) 0.0558(14) Uani 1 1 d . . .
C24 C -0.1756(7) 0.3041(6) 0.9839(3) 0.0730(18) Uani 1 1 d . . .
H24 H -0.0908 0.316 0.9925 0.088 Uiso 1 1 calc R . .
C25 C -0.2325(9) 0.3524(8) 1.0288(4) 0.093(2) Uani 1 1 d . . .
H25 H -0.185 0.397 1.067 0.112 Uiso 1 1 calc R . .
C26 C -0.3559(10) 0.3360(8) 1.0179(4) 0.100(3) Uani 1 1 d . . .
H26 H -0.3939 0.3675 1.0487 0.12 Uiso 1 1 calc R . .
C27 C -0.4245(8) 0.2719(7) 0.9604(5) 0.093(2) Uani 1 1 d . . .
H27 H -0.5093 0.2606 0.9526 0.111 Uiso 1 1 calc R . .
C28 C -0.3702(6) 0.2246(6) 0.9146(4) 0.0713(17) Uani 1 1 d . . .
H28 H -0.4175 0.1832 0.8756 0.086 Uiso 1 1 calc R . .
C29 C -0.1807(5) -0.0402(5) 0.9825(3) 0.0589(14) Uani 1 1 d . . .
H29 H -0.1573 0.0423 0.9771 0.071 Uiso 1 1 calc R . .
C30 C -0.1463(6) -0.0753(7) 1.0429(3) 0.0686(16) Uani 1 1 d . . .
H30 H -0.1032 -0.0185 1.078 0.082 Uiso 1 1 calc R . .
C31 C -0.1776(6) -0.1949(7) 1.0491(3) 0.0711(18) Uani 1 1 d . . .
H31 H -0.1552 -0.2216 1.0888 0.085 Uiso 1 1 calc R . .
C32 C -0.2418(6) -0.2773(6) 0.9972(3) 0.0658(16) Uani 1 1 d . . .
H32 H -0.2613 -0.3594 1.001 0.079 Uiso 1 1 calc R . .
C33 C -0.2777(5) -0.2362(5) 0.9386(3) 0.0507(13) Uani 1 1 d . . .
C34 C -0.3554(5) -0.3211(5) 0.8826(3) 0.0518(13) Uani 1 1 d . . .
C35 C -0.4106(6) -0.4459(6) 0.8868(4) 0.0756(18) Uani 1 1 d . . .
H35 H -0.398 -0.4806 0.926 0.091 Uiso 1 1 calc R . .
C36 C -0.4843(7) -0.5198(7) 0.8335(4) 0.090(2) Uani 1 1 d . . .
H36 H -0.5222 -0.6043 0.8364 0.108 Uiso 1 1 calc R . .
C37 C -0.5013(6) -0.4684(7) 0.7764(4) 0.087(2) Uani 1 1 d . . .
H37 H -0.5507 -0.5165 0.7396 0.104 Uiso 1 1 calc R . .
C38 C -0.4438(6) -0.3436(6) 0.7746(3) 0.0698(17) Uani 1 1 d . . .
H38 H -0.4558 -0.3081 0.7356 0.084 Uiso 1 1 calc R . .
C39 C -0.2481(6) -0.0461(6) 0.6591(3) 0.0725(18) Uani 1 1 d . . .
H39 H -0.1693 -0.0476 0.6691 0.087 Uiso 1 1 calc R . .
C40 C -0.2786(9) -0.0351(8) 0.5930(4) 0.105(3) Uani 1 1 d . . .
H40 H -0.2231 -0.0305 0.5588 0.126 Uiso 1 1 calc R . .
C41 C -0.3918(12) -0.0312(10) 0.5797(4) 0.130(4) Uani 1 1 d . . .
H41 H -0.4147 -0.0219 0.5356 0.157 Uiso 1 1 calc R . .
C42 C -0.4747(9) -0.0409(9) 0.6306(5) 0.116(3) Uani 1 1 d . . .
H42 H -0.554 -0.0401 0.6208 0.14 Uiso 1 1 calc R . .
C43 C -0.4375(6) -0.0519(5) 0.6975(3) 0.0649(16) Uani 1 1 d . . .
C44 C -0.5188(5) -0.0627(5) 0.7552(4) 0.0640(16) Uani 1 1 d . . .
C45 C -0.6419(6) -0.0706(6) 0.7487(5) 0.083(2) Uani 1 1 d . . .
H45 H -0.6775 -0.0695 0.7062 0.099 Uiso 1 1 calc R . .
C46 C -0.7114(7) -0.0799(7) 0.8046(6) 0.102(3) Uani 1 1 d . . .
H46 H -0.7938 -0.0836 0.8002 0.122 Uiso 1 1 calc R . .
C47 C -0.6605(7) -0.0839(6) 0.8667(5) 0.093(2) Uani 1 1 d . . .
H47 H -0.7074 -0.0909 0.9052 0.112 Uiso 1 1 calc R . .
C48 C -0.5357(6) -0.0771(6) 0.8714(4) 0.0737(18) Uani 1 1 d . . .
H48 H -0.5003 -0.0811 0.9135 0.088 Uiso 1 1 calc R . .
C49 C 0.8969(16) 0.2689(12) 0.4947(6) 0.205(7) Uani 1 1 d . . .
H49A H 0.8304 0.2964 0.4923 0.308 Uiso 1 1 calc R . .
H49B H 0.9797 0.3366 0.4886 0.308 Uiso 1 1 calc R . .
H49C H 0.8974 0.2353 0.538 0.308 Uiso 1 1 calc R . .
C50 C 0.8722(12) 0.1778(10) 0.4430(5) 0.109(3) Uani 1 1 d . . .
C51 C 0.9925(12) 0.1815(12) 0.4096(8) 0.191(6) Uani 1 1 d . . .
H51A H 1.0348 0.1472 0.439 0.287 Uiso 1 1 calc R . .
H51B H 1.0512 0.2646 0.4014 0.287 Uiso 1 1 calc R . .
H51C H 0.967 0.135 0.3676 0.287 Uiso 1 1 calc R . .
O1 O 0.7684(7) 0.0998(7) 0.4273(3) 0.131(2) Uani 1 1 d . . .
N1 N -0.3244(4) -0.0548(4) 0.7097(2) 0.0577(12) Uani 1 1 d . . .
N2 N -0.4671(4) -0.0650(4) 0.8171(3) 0.0595(12) Uani 1 1 d . . .
N3 N -0.3710(4) -0.2698(4) 0.8261(2) 0.0566(12) Uani 1 1 d . . .
N4 N -0.2455(4) -0.1184(4) 0.9319(2) 0.0503(10) Uani 1 1 d . . .
Pt1 Pt 0.009890(19) 0.146573(18) 0.779321(10) 0.04417(8) Uani 1 1 d . . .
Cd1 Cd -0.25598(3) -0.05379(3) 0.821142(18) 0.04621(11) Uani 1 1 d . . .
F1 F 0.3009(3) 0.1877(3) 0.81480(17) 0.0728(9) Uani 1 1 d . . .
F2 F 0.5028(4) 0.2269(4) 0.7402(2) 0.1036(13) Uani 1 1 d . . .
F3 F 0.4750(5) 0.2155(5) 0.6020(3) 0.1332(19) Uani 1 1 d . . .
F4 F 0.2401(5) 0.1667(6) 0.5429(2) 0.1346(19) Uani 1 1 d . . .
F5 F 0.0393(4) 0.1305(5) 0.61638(18) 0.1005(13) Uani 1 1 d . . .
F6 F 0.2117(3) 0.4140(3) 0.84234(18) 0.0764(10) Uani 1 1 d . . .
F7 F 0.2774(4) 0.6396(3) 0.8006(2) 0.0946(12) Uani 1 1 d . . .
F8 F 0.1570(5) 0.6746(4) 0.6886(2) 0.1161(16) Uani 1 1 d . . .
F9 F -0.0379(5) 0.4798(4) 0.6224(2) 0.1225(17) Uani 1 1 d . . .
F10 F -0.1063(4) 0.2546(4) 0.6646(2) 0.1016(14) Uani 1 1 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C6 C1 C2 113.3(5) . . ?
C6 C1 Pt1 125.2(5) . . ?
C2 C1 Pt1 121.3(4) . . ?
F1 C2 C1 120.7(5) . . ?
F1 C2 C3 114.9(5) . . ?
C1 C2 C3 124.4(6) . . ?
F2 C3 C4 120.4(6) . . ?
F2 C3 C2 120.6(6) . . ?
C4 C3 C2 119.0(6) . . ?
F3 C4 C5 121.2(7) . . ?
F3 C4 C3 120.5(7) . . ?
C5 C4 C3 118.3(6) . . ?
F4 C5 C4 119.7(7) . . ?
F4 C5 C6 119.4(7) . . ?
C4 C5 C6 120.9(6) . . ?
F5 C6 C1 119.8(6) . . ?
F5 C6 C5 116.1(6) . . ?
C1 C6 C5 124.0(7) . . ?
C8 C7 C12 115.5(5) . . ?
C8 C7 Pt1 123.9(4) . . ?
C12 C7 Pt1 120.6(4) . . ?
F6 C8 C7 120.2(5) . . ?
F6 C8 C9 116.4(5) . . ?
C7 C8 C9 123.4(5) . . ?
F7 C9 C10 120.0(6) . . ?
F7 C9 C8 120.7(6) . . ?
C10 C9 C8 119.3(6) . . ?
F8 C10 C9 120.6(7) . . ?
F8 C10 C11 120.1(6) . . ?
C9 C10 C11 119.3(6) . . ?
F9 C11 C10 119.8(6) . . ?
F9 C11 C12 119.9(6) . . ?
C10 C11 C12 120.3(6) . . ?
F10 C12 C11 117.1(5) . . ?
F10 C12 C7 120.8(5) . . ?
C11 C12 C7 122.1(6) . . ?
C14 C13 Pt1 174.5(5) . . ?
C14 C13 Cd1 96.2(4) . . ?
Pt1 C13 Cd1 85.10(17) . . ?
C13 C14 C15 178.1(6) . . ?
C20 C15 C16 118.0(6) . . ?
C20 C15 C14 121.2(5) . . ?
C16 C15 C14 120.9(6) . . ?
C17 C16 C15 120.8(7) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 119.9(7) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 121.6(7) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C20 119.1(8) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C15 C20 C19 120.7(7) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 Pt1 170.5(5) . . ?
C22 C21 Cd1 101.7(4) . . ?
Pt1 C21 Cd1 87.86(19) . . ?
C21 C22 C23 172.8(6) . . ?
C24 C23 C28 117.9(6) . . ?
C24 C23 C22 119.7(5) . . ?
C28 C23 C22 122.4(6) . . ?
C23 C24 C25 120.6(7) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 121.1(8) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 119.0(7) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C28 C27 C26 121.3(7) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C23 120.1(7) . . ?
C27 C28 H28 120 . . ?
C23 C28 H28 120 . . ?
N4 C29 C30 123.3(6) . . ?
N4 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
C31 C30 C29 117.5(6) . . ?
C31 C30 H30 121.2 . . ?
C29 C30 H30 121.2 . . ?
C30 C31 C32 120.5(6) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C33 119.0(6) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
N4 C33 C32 120.8(5) . . ?
N4 C33 C34 117.3(4) . . ?
C32 C33 C34 121.9(5) . . ?
N3 C34 C35 120.6(5) . . ?
N3 C34 C33 116.2(5) . . ?
C35 C34 C33 123.2(5) . . ?
C36 C35 C34 120.3(6) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C35 119.3(7) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C38 118.1(7) . . ?
C36 C37 H37 120.9 . . ?
C38 C37 H37 120.9 . . ?
N3 C38 C37 123.5(6) . . ?
N3 C38 H38 118.3 . . ?
C37 C38 H38 118.3 . . ?
N1 C39 C40 123.9(7) . . ?
N1 C39 H39 118 . . ?
C40 C39 H39 118 . . ?
C41 C40 C39 117.2(8) . . ?
C41 C40 H40 121.4 . . ?
C39 C40 H40 121.4 . . ?
C40 C41 C42 120.9(7) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C41 C42 C43 119.0(8) . . ?
C41 C42 H42 120.5 . . ?
C43 C42 H42 120.5 . . ?
N1 C43 C42 119.2(7) . . ?
N1 C43 C44 117.5(5) . . ?
C42 C43 C44 123.3(7) . . ?
N2 C44 C45 120.0(7) . . ?
N2 C44 C43 116.7(5) . . ?
C45 C44 C43 123.2(6) . . ?
C46 C45 C44 120.0(7) . . ?
C46 C45 H45 120 . . ?
C44 C45 H45 120 . . ?
C47 C46 C45 120.1(7) . . ?
C47 C46 H46 120 . . ?
C45 C46 H46 120 . . ?
C46 C47 C48 118.4(8) . . ?
C46 C47 H47 120.8 . . ?
C48 C47 H47 120.8 . . ?
N2 C48 C47 121.4(7) . . ?
N2 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O1 C50 C49 124.4(12) . . ?
O1 C50 C51 120.2(11) . . ?
C49 C50 C51 115.4(12) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C39 N1 C43 119.7(5) . . ?
C39 N1 Cd1 121.4(4) . . ?
C43 N1 Cd1 118.6(4) . . ?
C48 N2 C44 120.0(5) . . ?
C48 N2 Cd1 123.3(4) . . ?
C44 N2 Cd1 116.6(4) . . ?
C34 N3 C38 118.2(5) . . ?
C34 N3 Cd1 117.6(3) . . ?
C38 N3 Cd1 124.1(4) . . ?
C29 N4 C33 118.9(4) . . ?
C29 N4 Cd1 122.1(4) . . ?
C33 N4 Cd1 116.9(3) . . ?
C21 Pt1 C13 98.16(19) . . ?
C21 Pt1 C1 171.0(2) . . ?
C13 Pt1 C1 89.6(2) . . ?
C21 Pt1 C7 86.1(2) . . ?
C13 Pt1 C7 174.7(2) . . ?
C1 Pt1 C7 86.4(2) . . ?
C21 Pt1 Cd1 51.41(14) . . ?
C13 Pt1 Cd1 54.08(13) . . ?
C1 Pt1 Cd1 137.62(15) . . ?
C7 Pt1 Cd1 128.01(15) . . ?
N1 Cd1 N4 160.77(16) . . ?
N1 Cd1 N2 70.21(17) . . ?
N4 Cd1 N2 100.62(16) . . ?
N1 Cd1 N3 92.81(16) . . ?
N4 Cd1 N3 68.91(16) . . ?
N2 Cd1 N3 83.17(15) . . ?
N1 Cd1 C21 100.58(16) . . ?
N4 Cd1 C21 97.93(16) . . ?
N2 Cd1 C21 102.80(16) . . ?
N3 Cd1 C21 166.51(16) . . ?
N1 Cd1 C13 96.29(16) . . ?
N4 Cd1 C13 93.02(15) . . ?
N2 Cd1 C13 166.26(17) . . ?
N3 Cd1 C13 100.45(17) . . ?
C21 Cd1 C13 76.63(18) . . ?
N1 Cd1 Pt1 85.62(11) . . ?
N4 Cd1 Pt1 112.11(10) . . ?
N2 Cd1 Pt1 132.15(11) . . ?
N3 Cd1 Pt1 140.36(11) . . ?
C21 Cd1 Pt1 40.73(13) . . ?
C13 Cd1 Pt1 40.82(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.369(8) . ?
C1 C2 1.389(8) . ?
C1 Pt1 2.056(5) . ?
C2 F1 1.358(6) . ?
C2 C3 1.393(8) . ?
C3 F2 1.357(7) . ?
C3 C4 1.376(10) . ?
C4 F3 1.338(7) . ?
C4 C5 1.357(10) . ?
C5 F4 1.348(7) . ?
C5 C6 1.384(9) . ?
C6 F5 1.346(7) . ?
C7 C8 1.369(8) . ?
C7 C12 1.383(7) . ?
C7 Pt1 2.072(5) . ?
C8 F6 1.350(6) . ?
C8 C9 1.379(8) . ?
C9 F7 1.351(7) . ?
C9 C10 1.359(9) . ?
C10 F8 1.352(7) . ?
C10 C11 1.365(9) . ?
C11 F9 1.364(7) . ?
C11 C12 1.374(8) . ?
C12 F10 1.341(7) . ?
C13 C14 1.209(7) . ?
C13 Pt1 2.039(5) . ?
C13 Cd1 2.527(5) . ?
C14 C15 1.424(7) . ?
C15 C20 1.382(9) . ?
C15 C16 1.393(8) . ?
C16 C17 1.385(10) . ?
C16 H16 0.93 . ?
C17 C18 1.349(11) . ?
C17 H17 0.93 . ?
C18 C19 1.361(11) . ?
C18 H18 0.93 . ?
C19 C20 1.402(9) . ?
C19 H19 0.93 . ?
C20 H20 0.93 . ?
C21 C22 1.195(7) . ?
C21 Pt1 2.030(5) . ?
C21 Cd1 2.432(5) . ?
C22 C23 1.443(8) . ?
C23 C24 1.384(8) . ?
C23 C28 1.400(8) . ?
C24 C25 1.383(9) . ?
C24 H24 0.93 . ?
C25 C26 1.352(11) . ?
C25 H25 0.93 . ?
C26 C27 1.377(11) . ?
C26 H26 0.93 . ?
C27 C28 1.368(9) . ?
C27 H27 0.93 . ?
C28 H28 0.93 . ?
C29 N4 1.327(7) . ?
C29 C30 1.384(7) . ?
C29 H29 0.93 . ?
C30 C31 1.350(9) . ?
C30 H30 0.93 . ?
C31 C32 1.366(9) . ?
C31 H31 0.93 . ?
C32 C33 1.397(7) . ?
C32 H32 0.93 . ?
C33 N4 1.327(7) . ?
C33 C34 1.477(8) . ?
C34 N3 1.339(7) . ?
C34 C35 1.373(8) . ?
C35 C36 1.372(9) . ?
C35 H35 0.93 . ?
C36 C37 1.354(10) . ?
C36 H36 0.93 . ?
C37 C38 1.368(9) . ?
C37 H37 0.93 . ?
C38 N3 1.342(7) . ?
C38 H38 0.93 . ?
C39 N1 1.326(7) . ?
C39 C40 1.371(9) . ?
C39 H39 0.93 . ?
C40 C41 1.341(12) . ?
C40 H40 0.93 . ?
C41 C42 1.378(12) . ?
C41 H41 0.93 . ?
C42 C43 1.409(9) . ?
C42 H42 0.93 . ?
C43 N1 1.331(8) . ?
C43 C44 1.470(9) . ?
C44 N2 1.353(7) . ?
C44 C45 1.377(8) . ?
C45 C46 1.360(11) . ?
C45 H45 0.93 . ?
C46 C47 1.359(11) . ?
C46 H46 0.93 . ?
C47 C48 1.399(9) . ?
C47 H47 0.93 . ?
C48 N2 1.324(8) . ?
C48 H48 0.93 . ?
C49 C50 1.422(14) . ?
C49 H49A 0.96 . ?
C49 H49B 0.96 . ?
C49 H49C 0.96 . ?
C50 O1 1.180(10) . ?
C50 C51 1.533(15) . ?
C51 H51A 0.96 . ?
C51 H51B 0.96 . ?
C51 H51C 0.96 . ?
N1 Cd1 2.320(4) . ?
N2 Cd1 2.368(4) . ?
N3 Cd1 2.378(5) . ?
N4 Cd1 2.365(4) . ?
Pt1 Cd1 3.1086(4) . ?
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 0.500 0.500 0.500 301 47 1.5(CH3)2CO
