#------------------------------------------------------------------------------
#$Date: 2018-08-20 17:01:25 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209991 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/23/4302332.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_4302332
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_absolute_configuration ad
_chemical_formula_sum            'C56 H42 Cd F10 N4 O2 Pt'
_chemical_formula_weight         1300.43
_chemical_name_common            jfk53
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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             2009-03-17T16:33:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 107.598(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9220(3)
_cell_length_b                   25.2140(6)
_cell_length_c                   13.8280(3)
_cell_measurement_reflns_used    63273
_cell_measurement_temperature    223.0(10)
_cell_volume                     5623.9(2)
_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      223.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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      -0.0047292
_diffrn_orient_matrix_UB_12      0.0142293
_diffrn_orient_matrix_UB_13      0.0655249
_diffrn_orient_matrix_UB_21      -0.0549763
_diffrn_orient_matrix_UB_22      0.0159506
_diffrn_orient_matrix_UB_23      -0.036814
_diffrn_orient_matrix_UB_31      -0.0282636
_diffrn_orient_matrix_UB_32      -0.0334069
_diffrn_orient_matrix_UB_33      0.0103322
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10995
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    2.938
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
platon (Spek 1995)
;
_refine_diff_density_max         1.214
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.249(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         10995
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0724P)²+8.5468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                10145
_reflns_number_total             10995
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4338563
_cod_data_source_file            ic9002109_si_002_6.cif
_cod_data_source_block           6b_2acetone
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4302332
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.993833(18) 0.849730(9) 0.999926(18) 0.03866(8) Uani 1 1 d . . .
Cd1 Cd 0.99716(3) 0.875410(18) 1.20503(4) 0.03963(12) Uani 1 1 d . . .
C1 C 0.8940(6) 0.8512(3) 1.0524(8) 0.040(2) Uani 1 1 d . . .
C2 C 0.8315(7) 0.8452(4) 1.0800(8) 0.048(2) Uani 1 1 d . . .
C3 C 0.7610(6) 0.8374(4) 1.1112(7) 0.048(2) Uani 1 1 d . . .
C4 C 0.6919(6) 0.8722(4) 1.0812(8) 0.060(2) Uani 1 1 d . . .
H4 H 0.6939 0.9011 1.0403 0.072 Uiso 1 1 calc R . .
C5 C 0.6213(8) 0.8643(6) 1.1111(12) 0.080(4) Uani 1 1 d . . .
H5 H 0.5765 0.8874 1.091 0.096 Uiso 1 1 calc R . .
C6 C 0.6198(8) 0.8196(6) 1.1735(9) 0.079(4) Uani 1 1 d . . .
C7 C 0.6851(7) 0.7871(5) 1.2019(8) 0.073(3) Uani 1 1 d . . .
H7 H 0.6838 0.7586 1.2443 0.088 Uiso 1 1 calc R . .
C8 C 0.7554(6) 0.7945(4) 1.1700(7) 0.058(2) Uani 1 1 d . . .
H8 H 0.7986 0.7701 1.1886 0.07 Uiso 1 1 calc R . .
C9 C 0.5474(9) 0.8107(9) 1.2124(12) 0.124(7) Uani 1 1 d . . .
H9A H 0.5546 0.778 1.2493 0.186 Uiso 1 1 calc R . .
H9B H 0.4974 0.8092 1.1563 0.186 Uiso 1 1 calc R . .
H9C H 0.5437 0.8394 1.2564 0.186 Uiso 1 1 calc R . .
C10 C 1.0885(7) 0.8436(4) 0.9453(9) 0.050(2) Uani 1 1 d . . .
C11 C 1.1481(7) 0.8429(3) 0.9123(8) 0.043(2) Uani 1 1 d . . .
C12 C 1.2238(7) 0.8437(3) 0.8828(9) 0.047(2) Uani 1 1 d . . .
C13 C 1.3008(7) 0.8376(6) 0.9500(9) 0.080(3) Uani 1 1 d . . .
H13 H 1.3063 0.832 1.0182 0.096 Uiso 1 1 calc R . .
C14 C 1.3703(8) 0.8396(7) 0.9189(13) 0.094(5) Uani 1 1 d . . .
H14 H 1.4217 0.8351 0.9674 0.112 Uiso 1 1 calc R . .
C15 C 1.3682(7) 0.8476(4) 0.8223(9) 0.065(3) Uani 1 1 d . . .
C16 C 1.2932(8) 0.8545(5) 0.7548(10) 0.077(3) Uani 1 1 d . . .
H16 H 1.2896 0.8603 0.6872 0.093 Uiso 1 1 calc R . .
C17 C 1.2212(7) 0.8532(5) 0.7821(9) 0.072(3) Uani 1 1 d . . .
H17 H 1.1704 0.8587 0.7331 0.086 Uiso 1 1 calc R . .
C18 C 1.4486(10) 0.8492(6) 0.7942(15) 0.101(5) Uani 1 1 d . . .
H18A H 1.475 0.8151 0.8066 0.152 Uiso 1 1 calc R . .
H18B H 1.4849 0.8754 0.8347 0.152 Uiso 1 1 calc R . .
H18C H 1.4366 0.858 0.7237 0.152 Uiso 1 1 calc R . .
C19 C 1.0364(5) 0.9262(3) 1.0416(6) 0.0472(17) Uani 1 1 d . . .
C20 C 1.1168(7) 0.9404(4) 1.0923(7) 0.059(2) Uani 1 1 d . . .
C21 C 1.1461(9) 0.9924(5) 1.1072(8) 0.083(4) Uani 1 1 d . . .
C22 C 1.0862(13) 1.0334(4) 1.0652(9) 0.104(6) Uani 1 1 d . . .
C23 C 1.0033(14) 1.0202(4) 1.0119(11) 0.094(4) Uani 1 1 d . . .
C24 C 0.9822(7) 0.9690(3) 1.0031(8) 0.052(2) Uani 1 1 d . . .
C25 C 0.9491(5) 0.7772(3) 0.9398(5) 0.0416(15) Uani 1 1 d . . .
C26 C 0.9213(5) 0.7684(3) 0.8363(6) 0.0464(17) Uani 1 1 d . . .
C27 C 0.8849(5) 0.7227(4) 0.7896(6) 0.0527(19) Uani 1 1 d . . .
C28 C 0.8745(6) 0.6806(4) 0.8506(8) 0.059(2) Uani 1 1 d . . .
C29 C 0.9000(6) 0.6871(3) 0.9540(8) 0.060(2) Uani 1 1 d . . .
C30 C 0.9373(5) 0.7340(3) 0.9957(7) 0.0515(19) Uani 1 1 d . . .
C31 C 0.8655(5) 0.9743(4) 1.1645(7) 0.0487(19) Uani 1 1 d . . .
H31 H 0.8301 0.9476 1.1303 0.058 Uiso 1 1 calc R . .
C32 C 0.8348(7) 1.0239(4) 1.1598(7) 0.064(2) Uani 1 1 d . . .
H32 H 0.7794 1.0309 1.1257 0.077 Uiso 1 1 calc R . .
C33 C 0.8892(6) 1.0649(4) 1.2082(7) 0.055(2) Uani 1 1 d . . .
H33 H 0.8713 1.0999 1.2055 0.066 Uiso 1 1 calc R . .
C34 C 0.9696(6) 1.0511(3) 1.2595(6) 0.0514(19) Uani 1 1 d . . .
H34 H 1.0066 1.077 1.2938 0.062 Uiso 1 1 calc R . .
C35 C 0.9956(6) 0.9998(4) 1.2606(7) 0.0415(15) Uani 1 1 d . . .
C36 C 1.0830(5) 0.9836(3) 1.3134(5) 0.0376(14) Uani 1 1 d . . .
C37 C 1.1432(5) 1.0211(3) 1.3620(6) 0.0446(18) Uani 1 1 d . . .
H37 H 1.1297 1.0568 1.3624 0.054 Uiso 1 1 calc R . .
C38 C 1.2222(5) 1.0040(4) 1.4086(7) 0.060(2) Uani 1 1 d . . .
H38 H 1.2635 1.0284 1.4386 0.072 Uiso 1 1 calc R . .
C39 C 1.2409(6) 0.9501(4) 1.4112(7) 0.060(2) Uani 1 1 d . . .
H39 H 1.2933 0.9376 1.4468 0.072 Uiso 1 1 calc R . .
C40 C 1.1801(5) 0.9168(3) 1.3602(6) 0.0490(18) Uani 1 1 d . . .
H40 H 1.1935 0.8812 1.3573 0.059 Uiso 1 1 calc R . .
C41 C 0.8960(7) 0.8506(3) 1.3674(9) 0.061(2) Uani 1 1 d . . .
H41 H 0.8577 0.8739 1.3263 0.073 Uiso 1 1 calc R . .
C42 C 0.8832(8) 0.8334(5) 1.4563(10) 0.077(3) Uani 1 1 d . . .
H42 H 0.8357 0.8428 1.4729 0.092 Uiso 1 1 calc R . .
C43 C 0.9424(13) 0.8024(6) 1.5183(12) 0.123(6) Uani 1 1 d . . .
H43 H 0.938 0.7937 1.5818 0.147 Uiso 1 1 calc R . .
C44 C 1.0109(10) 0.7828(6) 1.4906(11) 0.101(5) Uani 1 1 d . . .
H44 H 1.0492 0.7595 1.532 0.121 Uiso 1 1 calc R . .
C45 C 1.0180(6) 0.8006(4) 1.3954(6) 0.055(2) Uani 1 1 d . . .
C46 C 1.0827(5) 0.7816(3) 1.3542(6) 0.0493(18) Uani 1 1 d . . .
C47 C 1.1354(7) 0.7417(4) 1.4009(8) 0.071(3) Uani 1 1 d . . .
H47 H 1.1329 0.7274 1.4619 0.085 Uiso 1 1 calc R . .
C48 C 1.1936(7) 0.7228(4) 1.3543(9) 0.073(3) Uani 1 1 d . . .
H48 H 1.2315 0.6966 1.3849 0.088 Uiso 1 1 calc R . .
C49 C 1.1928(6) 0.7442(4) 1.2633(7) 0.058(2) Uani 1 1 d . . .
H49 H 1.2288 0.7314 1.2296 0.069 Uiso 1 1 calc R . .
C50 C 1.1389(5) 0.7848(3) 1.2213(6) 0.0516(18) Uani 1 1 d . . .
H50 H 1.1394 0.7995 1.1598 0.062 Uiso 1 1 calc R . .
F1 F 1.1743(3) 0.9038(3) 1.1340(4) 0.0702(15) Uani 1 1 d . . .
F2 F 1.2221(6) 1.0059(4) 1.1548(6) 0.115(3) Uani 1 1 d . . .
F3 F 1.1169(9) 1.0838(3) 1.0785(6) 0.147(5) Uani 1 1 d . . .
F4 F 0.9547(7) 1.0605(2) 0.9775(6) 0.119(3) Uani 1 1 d . . .
F5 F 0.9037(4) 0.9610(2) 0.9532(5) 0.0755(17) Uani 1 1 d . . .
F6 F 0.9275(4) 0.8078(2) 0.7715(4) 0.0654(14) Uani 1 1 d . . .
F7 F 0.8578(4) 0.7173(3) 0.6896(4) 0.0725(16) Uani 1 1 d . . .
F8 F 0.8386(5) 0.6351(3) 0.8082(6) 0.088(2) Uani 1 1 d . . .
F9 F 0.8889(6) 0.6472(2) 1.0143(7) 0.095(3) Uani 1 1 d . . .
F10 F 0.9627(4) 0.7365(2) 1.1005(4) 0.0726(16) Uani 1 1 d . . .
N1 N 0.9435(4) 0.9610(2) 1.2151(5) 0.0418(13) Uani 1 1 d . . .
N2 N 1.1023(4) 0.9315(3) 1.3136(5) 0.0420(15) Uani 1 1 d . . .
N3 N 0.9608(5) 0.8354(3) 1.3370(5) 0.0501(15) Uani 1 1 d . . .
N4 N 1.0851(4) 0.8034(3) 1.2680(5) 0.0446(15) Uani 1 1 d . . .
O1 O 0.7421(8) 0.8564(5) 0.5951(11) 0.135(5) Uani 1 1 d . . .
C51 C 0.6008(12) 0.8750(10) 0.544(3) 0.212(17) Uani 1 1 d . . .
H51A H 0.6174 0.91 0.569 0.319 Uiso 1 1 calc R . .
H51B H 0.5718 0.8581 0.585 0.319 Uiso 1 1 calc R . .
H51C H 0.5651 0.8773 0.4749 0.319 Uiso 1 1 calc R . .
C52 C 0.6733(8) 0.8443(5) 0.5459(10) 0.078(3) Uani 1 1 d . . .
C53 C 0.6619(13) 0.7978(7) 0.4870(13) 0.129(6) Uani 1 1 d . . .
H53A H 0.6257 0.7741 0.5078 0.194 Uiso 1 1 calc R . .
H53B H 0.7145 0.7809 0.4963 0.194 Uiso 1 1 calc R . .
H53C H 0.6377 0.8067 0.4167 0.194 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
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'
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 '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'
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
C10 Pt1 C1 176.3(4) . . ?
C10 Pt1 C25 91.0(4) . . ?
C1 Pt1 C25 85.2(3) . . ?
C10 Pt1 C19 85.7(4) . . ?
C1 Pt1 C19 98.1(3) . . ?
C25 Pt1 C19 172.7(3) . . ?
C10 Pt1 Cd1 128.0(4) . . ?
C1 Pt1 Cd1 54.4(3) . . ?
C25 Pt1 Cd1 119.4(2) . . ?
C19 Pt1 Cd1 67.6(2) . . ?
N3 Cd1 N4 70.2(3) . . ?
N3 Cd1 N1 98.8(2) . . ?
N4 Cd1 N1 154.0(2) . . ?
N3 Cd1 C1 106.8(3) . . ?
N4 Cd1 C1 110.2(3) . . ?
N1 Cd1 C1 95.4(2) . . ?
N3 Cd1 N2 94.9(2) . . ?
N4 Cd1 N2 87.5(2) . . ?
N1 Cd1 N2 69.6(2) . . ?
C1 Cd1 N2 155.5(3) . . ?
N3 Cd1 Pt1 137.83(18) . . ?
N4 Cd1 Pt1 90.74(17) . . ?
N1 Cd1 Pt1 111.62(15) . . ?
C1 Cd1 Pt1 44.0(2) . . ?
N2 Cd1 Pt1 122.30(17) . . ?
C2 C1 Pt1 171.4(7) . . ?
C2 C1 Cd1 103.0(7) . . ?
Pt1 C1 Cd1 81.7(3) . . ?
C1 C2 C3 179.1(10) . . ?
C8 C3 C2 120.6(10) . . ?
C8 C3 C4 117.5(9) . . ?
C2 C3 C4 121.9(10) . . ?
C5 C4 C3 122.1(11) . . ?
C5 C4 H4 119 . . ?
C3 C4 H4 119 . . ?
C4 C5 C6 117.8(12) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
C7 C6 C5 120.0(10) . . ?
C7 C6 C9 119.8(14) . . ?
C5 C6 C9 120.1(15) . . ?
C6 C7 C8 122.1(10) . . ?
C6 C7 H7 119 . . ?
C8 C7 H7 119 . . ?
C3 C8 C7 120.5(10) . . ?
C3 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 Pt1 176.4(8) . . ?
C10 C11 C12 174.4(12) . . ?
C13 C12 C17 115.7(10) . . ?
C13 C12 C11 123.3(10) . . ?
C17 C12 C11 121.0(10) . . ?
C12 C13 C14 121.2(11) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 123.4(12) . . ?
C15 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
C14 C15 C16 116.7(11) . . ?
C14 C15 C18 120.0(12) . . ?
C16 C15 C18 123.3(12) . . ?
C15 C16 C17 122.3(11) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C12 120.7(11) . . ?
C16 C17 H17 119.6 . . ?
C12 C17 H17 119.6 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 115.0(8) . . ?
C20 C19 Pt1 126.1(7) . . ?
C24 C19 Pt1 118.3(6) . . ?
F1 C20 C19 121.2(8) . . ?
F1 C20 C21 113.9(10) . . ?
C19 C20 C21 124.9(11) . . ?
F2 C21 C20 124.9(14) . . ?
F2 C21 C22 119.0(12) . . ?
C20 C21 C22 116.1(11) . . ?
F3 C22 C23 124.6(16) . . ?
F3 C22 C21 114.9(16) . . ?
C23 C22 C21 120.5(9) . . ?
F4 C23 C24 126.8(18) . . ?
F4 C23 C22 115.0(12) . . ?
C24 C23 C22 118.2(14) . . ?
F5 C24 C23 113.4(12) . . ?
F5 C24 C19 121.2(7) . . ?
C23 C24 C19 125.4(13) . . ?
C30 C25 C26 113.0(7) . . ?
C30 C25 Pt1 124.9(6) . . ?
C26 C25 Pt1 121.9(6) . . ?
F6 C26 C27 114.5(7) . . ?
F6 C26 C25 119.6(7) . . ?
C27 C26 C25 125.8(8) . . ?
F7 C27 C26 122.9(8) . . ?
F7 C27 C28 118.9(8) . . ?
C26 C27 C28 118.2(8) . . ?
F8 C28 C29 120.9(9) . . ?
F8 C28 C27 120.4(9) . . ?
C29 C28 C27 118.7(8) . . ?
F9 C29 C28 119.6(8) . . ?
F9 C29 C30 120.7(9) . . ?
C28 C29 C30 119.7(8) . . ?
F10 C30 C29 115.7(7) . . ?
F10 C30 C25 119.9(7) . . ?
C29 C30 C25 124.4(8) . . ?
N1 C31 C32 124.4(9) . . ?
N1 C31 H31 117.8 . . ?
C32 C31 H31 117.8 . . ?
C31 C32 C33 118.0(9) . . ?
C31 C32 H32 121 . . ?
C33 C32 H32 121 . . ?
C34 C33 C32 117.5(8) . . ?
C34 C33 H33 121.2 . . ?
C32 C33 H33 121.2 . . ?
C35 C34 C33 120.7(9) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
N1 C35 C34 121.5(9) . . ?
N1 C35 C36 116.3(8) . . ?
C34 C35 C36 122.1(9) . . ?
N2 C36 C37 120.9(7) . . ?
N2 C36 C35 117.9(7) . . ?
C37 C36 C35 121.2(7) . . ?
C38 C37 C36 118.5(8) . . ?
C38 C37 H37 120.7 . . ?
C36 C37 H37 120.7 . . ?
C37 C38 C39 120.2(8) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 117.5(8) . . ?
C40 C39 H39 121.3 . . ?
C38 C39 H39 121.3 . . ?
N2 C40 C39 124.5(8) . . ?
N2 C40 H40 117.8 . . ?
C39 C40 H40 117.8 . . ?
N3 C41 C42 123.5(10) . . ?
N3 C41 H41 118.2 . . ?
C42 C41 H41 118.2 . . ?
C43 C42 C41 117.3(11) . . ?
C43 C42 H42 121.3 . . ?
C41 C42 H42 121.3 . . ?
C42 C43 C44 122.8(11) . . ?
C42 C43 H43 118.6 . . ?
C44 C43 H43 118.6 . . ?
C43 C44 C45 116.2(12) . . ?
C43 C44 H44 121.9 . . ?
C45 C44 H44 121.9 . . ?
N3 C45 C44 120.1(10) . . ?
N3 C45 C46 117.4(7) . . ?
C44 C45 C46 122.5(10) . . ?
N4 C46 C47 122.5(9) . . ?
N4 C46 C45 116.4(7) . . ?
C47 C46 C45 121.0(8) . . ?
C46 C47 C48 118.4(9) . . ?
C46 C47 H47 120.8 . . ?
C48 C47 H47 120.8 . . ?
C49 C48 C47 118.2(9) . . ?
C49 C48 H48 120.9 . . ?
C47 C48 H48 120.9 . . ?
C48 C49 C50 120.2(9) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
N4 C50 C49 120.9(8) . . ?
N4 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C31 N1 C35 117.8(7) . . ?
C31 N1 Cd1 122.4(5) . . ?
C35 N1 Cd1 119.0(6) . . ?
C40 N2 C36 118.2(7) . . ?
C40 N2 Cd1 125.0(5) . . ?
C36 N2 Cd1 115.9(5) . . ?
C41 N3 C45 119.7(8) . . ?
C41 N3 Cd1 123.8(6) . . ?
C45 N3 Cd1 115.6(5) . . ?
C46 N4 C50 119.6(7) . . ?
C46 N4 Cd1 117.9(5) . . ?
C50 N4 Cd1 122.5(5) . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O1 C52 C53 118.8(16) . . ?
O1 C52 C51 123.3(16) . . ?
C53 C52 C51 117.8(17) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C10 1.973(11) . ?
Pt1 C1 2.031(10) . ?
Pt1 C25 2.057(8) . ?
Pt1 C19 2.078(8) . ?
Pt1 Cd1 2.8931(6) . ?
Cd1 N3 2.325(7) . ?
Cd1 N4 2.342(7) . ?
Cd1 N1 2.360(6) . ?
Cd1 C1 2.376(10) . ?
Cd1 N2 2.409(7) . ?
C1 C2 1.238(16) . ?
C2 C3 1.399(16) . ?
C3 C8 1.375(14) . ?
C3 C4 1.418(15) . ?
C4 C5 1.392(16) . ?
C4 H4 0.93 . ?
C5 C6 1.42(2) . ?
C5 H5 0.93 . ?
C6 C7 1.336(18) . ?
C6 C9 1.497(14) . ?
C7 C8 1.401(14) . ?
C7 H7 0.93 . ?
C8 H8 0.93 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 C11 1.226(15) . ?
C11 C12 1.458(15) . ?
C12 C13 1.360(17) . ?
C12 C17 1.400(15) . ?
C13 C14 1.370(17) . ?
C13 H13 0.93 . ?
C14 C15 1.341(19) . ?
C14 H14 0.93 . ?
C15 C16 1.339(18) . ?
C15 C18 1.525(17) . ?
C16 C17 1.380(16) . ?
C16 H16 0.93 . ?
C17 H17 0.93 . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
C19 C20 1.377(13) . ?
C19 C24 1.412(13) . ?
C20 F1 1.338(13) . ?
C20 C21 1.395(15) . ?
C21 F2 1.300(14) . ?
C21 C22 1.44(2) . ?
C22 F3 1.363(13) . ?
C22 C23 1.41(3) . ?
C23 F4 1.303(16) . ?
C23 C24 1.335(14) . ?
C24 F5 1.314(13) . ?
C25 C30 1.383(11) . ?
C25 C26 1.383(11) . ?
C26 F6 1.363(10) . ?
C26 C27 1.372(12) . ?
C27 F7 1.325(10) . ?
C27 C28 1.400(14) . ?
C28 F8 1.348(10) . ?
C28 C29 1.373(14) . ?
C29 F9 1.356(11) . ?
C29 C30 1.382(12) . ?
C30 F10 1.383(10) . ?
C31 N1 1.337(11) . ?
C31 C32 1.349(13) . ?
C31 H31 0.93 . ?
C32 C33 1.411(15) . ?
C32 H32 0.93 . ?
C33 C34 1.375(13) . ?
C33 H33 0.93 . ?
C34 C35 1.367(12) . ?
C34 H34 0.93 . ?
C35 N1 1.340(12) . ?
C35 C36 1.495(12) . ?
C36 N2 1.353(10) . ?
C36 C37 1.403(11) . ?
C37 C38 1.366(13) . ?
C37 H37 0.93 . ?
C38 C39 1.394(13) . ?
C38 H38 0.93 . ?
C39 C40 1.350(12) . ?
C39 H39 0.93 . ?
C40 N2 1.332(10) . ?
C40 H40 0.93 . ?
C41 N3 1.343(13) . ?
C41 C42 1.381(16) . ?
C41 H41 0.93 . ?
C42 C43 1.35(2) . ?
C42 H42 0.93 . ?
C43 C44 1.42(2) . ?
C43 H43 0.93 . ?
C44 C45 1.431(14) . ?
C44 H44 0.93 . ?
C45 N3 1.373(12) . ?
C45 C46 1.460(13) . ?
C46 N4 1.325(10) . ?
C46 C47 1.369(13) . ?
C47 C48 1.413(16) . ?
C47 H47 0.93 . ?
C48 C49 1.365(14) . ?
C48 H48 0.93 . ?
C49 C50 1.376(12) . ?
C49 H49 0.93 . ?
C50 N4 1.350(11) . ?
C50 H50 0.93 . ?
O1 C52 1.197(16) . ?
C51 C52 1.44(2) . ?
C51 H51A 0.96 . ?
C51 H51B 0.96 . ?
C51 H51C 0.96 . ?
C52 C53 1.406(19) . ?
C53 H53A 0.96 . ?
C53 H53B 0.96 . ?
C53 H53C 0.96 . ?
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 0.061 0.500 0.019 592 56 '(CH3)2CO '
2 0.561 0.000 0.033 592 56 '(CH3)2CO '
