#------------------------------------------------------------------------------
#$Date: 2018-08-20 17:01:25 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209991 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/23/4302329.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_4302329
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            'C55 H32 Cd F10 N4 O Pt'
_chemical_formula_weight         1262.34
_chemical_name_common            'Compound X'
_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      2.2
_audit_creation_date             2003-12-15T17:57:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                92.6990(10)
_cell_angle_beta                 102.5990(10)
_cell_angle_gamma                116.275(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1692(2)
_cell_length_b                   12.4612(2)
_cell_length_c                   19.4842(5)
_cell_measurement_reflns_used    50154
_cell_measurement_temperature    293(2)
_cell_volume                     2340.91(9)
_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)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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      -0.0185134
_diffrn_orient_matrix_UB_12      -0.0836794
_diffrn_orient_matrix_UB_13      0.0087145
_diffrn_orient_matrix_UB_21      -0.0995614
_diffrn_orient_matrix_UB_22      -0.0223774
_diffrn_orient_matrix_UB_23      -0.0049166
_diffrn_orient_matrix_UB_31      -0.021874
_diffrn_orient_matrix_UB_32      -0.026987
_diffrn_orient_matrix_UB_33      -0.0523657
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22819
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    3.525
_exptl_absorpt_correction_T_max  0.429
_exptl_absorpt_correction_T_min  0.36
_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    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.38
_refine_diff_density_min         -2.39
_refine_diff_density_rms         0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         11000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_gt           0.0434
_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)+(0.0555P)²+3.1643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                9322
_reflns_number_total             11000
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4338560
_cod_data_source_file            ic9002109_si_002_3.cif
_cod_data_source_block           3a_acetone
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2340.91(8)
_cod_database_code               4302329
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
Pt1 Pt 0.431472(18) 0.605845(16) 0.265288(9) 0.03999(7) Uani 1 1 d . . .
Cd1 Cd 0.16761(3) 0.41207(3) 0.298321(18) 0.04212(9) Uani 1 1 d . . .
N1 N 0.2258(4) 0.3793(4) 0.4174(2) 0.0430(9) Uani 1 1 d . . .
N2 N 0.0498(4) 0.2013(4) 0.3034(2) 0.0457(9) Uani 1 1 d . . .
N3 N 0.0766(4) 0.3830(4) 0.1751(2) 0.0484(10) Uani 1 1 d . . .
N4 N -0.0613(5) 0.3900(4) 0.2739(3) 0.0500(10) Uani 1 1 d . . .
F1 F 0.2519(4) 0.6706(3) 0.1390(2) 0.0761(11) Uani 1 1 d . . .
F2 F 0.2921(5) 0.8777(4) 0.0914(2) 0.0965(14) Uani 1 1 d . . .
F3 F 0.5088(5) 1.0909(3) 0.1618(3) 0.0937(14) Uani 1 1 d . . .
F4 F 0.6862(4) 1.0952(3) 0.2836(2) 0.0820(11) Uani 1 1 d . . .
F5 F 0.6532(4) 0.8878(3) 0.33102(19) 0.0689(9) Uani 1 1 d . . .
F6 F 0.4231(4) 0.5859(4) 0.09471(19) 0.0792(11) Uani 1 1 d . . .
F7 F 0.6212(5) 0.6270(5) 0.0293(2) 0.0965(14) Uani 1 1 d . . .
F8 F 0.8815(4) 0.6773(5) 0.1051(2) 0.0968(14) Uani 1 1 d . . .
F9 F 0.9371(4) 0.6839(4) 0.2478(2) 0.0829(12) Uani 1 1 d . . .
F10 F 0.7425(3) 0.6458(3) 0.31527(17) 0.0605(8) Uani 1 1 d . . .
C1 C 0.4558(6) 0.7705(5) 0.2356(3) 0.0459(11) Uani 1 1 d . . .
C2 C 0.3649(6) 0.7733(5) 0.1758(3) 0.0552(13) Uani 1 1 d . . .
C3 C 0.3825(7) 0.8791(6) 0.1511(3) 0.0628(15) Uani 1 1 d . . .
C4 C 0.4912(7) 0.9865(5) 0.1862(4) 0.0630(15) Uani 1 1 d . . .
C5 C 0.5817(6) 0.9887(5) 0.2465(3) 0.0544(13) Uani 1 1 d . . .
C6 C 0.5612(5) 0.8805(5) 0.2703(3) 0.0478(11) Uani 1 1 d . . .
C7 C 0.5727(5) 0.6153(4) 0.2095(3) 0.0445(10) Uani 1 1 d . . .
C8 C 0.5498(6) 0.6111(5) 0.1364(3) 0.0546(13) Uani 1 1 d . . .
C9 C 0.6501(7) 0.6313(6) 0.1005(3) 0.0653(16) Uani 1 1 d . . .
C10 C 0.7815(7) 0.6573(6) 0.1387(3) 0.0635(15) Uani 1 1 d . . .
C11 C 0.8084(6) 0.6604(5) 0.2103(3) 0.0547(13) Uani 1 1 d . . .
C12 C 0.7062(5) 0.6401(4) 0.2441(3) 0.0455(11) Uani 1 1 d . . .
C13 C 0.3189(5) 0.6283(4) 0.3272(3) 0.0451(10) Uani 1 1 d . . .
C14 C 0.2660(6) 0.6596(5) 0.3668(3) 0.0490(11) Uani 1 1 d . . .
C15 C 0.2220(6) 0.7052(5) 0.4210(3) 0.0489(12) Uani 1 1 d . . .
C16 C 0.0836(6) 0.6720(5) 0.4141(4) 0.0632(15) Uani 1 1 d . . .
H16 H 0.0172 0.6234 0.3726 0.076 Uiso 1 1 calc R . .
C17 C 0.0439(7) 0.7107(6) 0.4684(4) 0.0700(18) Uani 1 1 d . . .
H17 H -0.0496 0.6865 0.4634 0.084 Uiso 1 1 calc R . .
C21 C 0.4000(5) 0.4374(5) 0.2837(3) 0.0427(10) Uani 1 1 d . . .
C18 C 0.1391(8) 0.7841(7) 0.5295(4) 0.077(2) Uani 1 1 d . . .
H18 H 0.1108 0.809 0.5659 0.092 Uiso 1 1 calc R . .
C19 C 0.2770(8) 0.8206(8) 0.5364(4) 0.088(2) Uani 1 1 d . . .
H19 H 0.3429 0.872 0.5772 0.105 Uiso 1 1 calc R . .
C20 C 0.3179(7) 0.7812(7) 0.4831(4) 0.0740(19) Uani 1 1 d . . .
H20 H 0.4116 0.8058 0.4886 0.089 Uiso 1 1 calc R . .
C22 C 0.3747(5) 0.3343(5) 0.2885(3) 0.0447(11) Uani 1 1 d . . .
C23 C 0.3426(5) 0.2083(5) 0.2895(3) 0.0503(12) Uani 1 1 d . . .
C24 C 0.2537(7) 0.1195(6) 0.2312(4) 0.0664(16) Uani 1 1 d . . .
H24 H 0.2174 0.1412 0.1897 0.08 Uiso 1 1 calc R . .
C25 C 0.2184(8) -0.0020(6) 0.2342(5) 0.083(2) Uani 1 1 d . . .
H25 H 0.1574 -0.0609 0.195 0.1 Uiso 1 1 calc R . .
C26 C 0.2719(8) -0.0356(6) 0.2939(5) 0.085(2) Uani 1 1 d . . .
H26 H 0.2482 -0.1168 0.2956 0.102 Uiso 1 1 calc R . .
C27 C 0.3612(8) 0.0519(7) 0.3516(5) 0.082(2) Uani 1 1 d . . .
H27 H 0.3981 0.0291 0.3924 0.098 Uiso 1 1 calc R . .
C28 C 0.3980(6) 0.1735(6) 0.3505(4) 0.0626(15) Uani 1 1 d . . .
H28 H 0.4591 0.2315 0.3901 0.075 Uiso 1 1 calc R . .
C29 C 0.3098(6) 0.4641(5) 0.4731(3) 0.0536(12) Uani 1 1 d . . .
H29 H 0.3336 0.5446 0.4688 0.064 Uiso 1 1 calc R . .
C30 C 0.3645(6) 0.4389(6) 0.5382(3) 0.0600(14) Uani 1 1 d . . .
H30 H 0.4232 0.5016 0.5761 0.072 Uiso 1 1 calc R . .
C31 C 0.3313(6) 0.3220(6) 0.5459(3) 0.0614(15) Uani 1 1 d . . .
H31 H 0.3684 0.304 0.5886 0.074 Uiso 1 1 calc R . .
C32 C 0.2402(6) 0.2289(5) 0.4886(3) 0.0529(12) Uani 1 1 d . . .
C33 C 0.1883(5) 0.2612(5) 0.4245(3) 0.0445(10) Uani 1 1 d . . .
C34 C 0.1970(8) 0.1029(6) 0.4928(4) 0.0723(18) Uani 1 1 d . . .
H34 H 0.2334 0.0811 0.5342 0.087 Uiso 1 1 calc R . .
C35 C 0.1051(8) 0.0166(6) 0.4378(4) 0.0748(18) Uani 1 1 d . . .
H35 H 0.0772 -0.0643 0.4423 0.09 Uiso 1 1 calc R . .
C36 C 0.0489(6) 0.0452(5) 0.3727(3) 0.0569(13) Uani 1 1 d . . .
C37 C 0.0939(5) 0.1690(4) 0.3646(3) 0.0442(10) Uani 1 1 d . . .
C38 C -0.0473(7) -0.0413(6) 0.3142(4) 0.0698(17) Uani 1 1 d . . .
H38 H -0.0805 -0.1233 0.3173 0.084 Uiso 1 1 calc R . .
C39 C -0.0927(7) -0.0082(6) 0.2536(4) 0.0728(18) Uani 1 1 d . . .
H39 H -0.1577 -0.0664 0.2149 0.087 Uiso 1 1 calc R . .
C40 C -0.0405(6) 0.1156(6) 0.2493(3) 0.0598(14) Uani 1 1 d . . .
H40 H -0.0706 0.1384 0.2068 0.072 Uiso 1 1 calc R . .
C41 C 0.1441(7) 0.3810(6) 0.1270(3) 0.0618(15) Uani 1 1 d . . .
H41 H 0.2321 0.3874 0.1431 0.074 Uiso 1 1 calc R . .
C42 C 0.0911(8) 0.3699(7) 0.0546(4) 0.0784(19) Uani 1 1 d . . .
H42 H 0.1421 0.3682 0.023 0.094 Uiso 1 1 calc R . .
C43 C -0.0353(8) 0.3615(6) 0.0305(3) 0.0753(19) Uani 1 1 d . . .
H43 H -0.0722 0.3542 -0.0181 0.09 Uiso 1 1 calc R . .
C44 C -0.1123(7) 0.3637(6) 0.0782(3) 0.0649(16) Uani 1 1 d . . .
C45 C -0.0504(5) 0.3756(5) 0.1531(3) 0.0504(12) Uani 1 1 d . . .
C46 C -0.1241(5) 0.3775(5) 0.2038(3) 0.0522(12) Uani 1 1 d . . .
C47 C -0.2594(6) 0.3648(5) 0.1797(4) 0.0670(17) Uani 1 1 d . . .
C48 C -0.3159(7) 0.3547(6) 0.1046(5) 0.084(2) Uani 1 1 d . . .
H48 H -0.404 0.3485 0.0887 0.101 Uiso 1 1 calc R . .
C49 C -0.2474(8) 0.3541(7) 0.0568(5) 0.086(2) Uani 1 1 d . . .
H49 H -0.2883 0.3472 0.0087 0.103 Uiso 1 1 calc R . .
C50 C -0.3270(7) 0.3645(6) 0.2319(5) 0.081(2) Uani 1 1 d . . .
H50 H -0.4156 0.3575 0.2184 0.097 Uiso 1 1 calc R . .
C51 C -0.2673(8) 0.3739(6) 0.3011(5) 0.079(2) Uani 1 1 d . . .
H51 H -0.3143 0.372 0.3354 0.095 Uiso 1 1 calc R . .
C52 C -0.1325(7) 0.3868(5) 0.3208(4) 0.0651(16) Uani 1 1 d . . .
H52 H -0.0913 0.3933 0.3688 0.078 Uiso 1 1 calc R . .
O1 O 0.1141(13) -0.0217(18) -0.0798(6) 0.286(9) Uani 1 1 d . . .
C53 C 0.2194(14) 0.0372(13) -0.0364(6) 0.133(4) Uani 1 1 d . . .
C54 C 0.2146(14) 0.0980(12) 0.0288(6) 0.137(4) Uani 1 1 d . . .
H54A H 0.1568 0.1364 0.0163 0.206 Uiso 1 1 calc R . .
H54B H 0.3065 0.1581 0.0541 0.206 Uiso 1 1 calc R . .
H54C H 0.1774 0.0392 0.0586 0.206 Uiso 1 1 calc R . .
C55 C 0.3470(16) 0.0501(17) -0.0455(8) 0.180(7) Uani 1 1 d . . .
H55A H 0.3977 0.0372 -0.0029 0.27 Uiso 1 1 calc R . .
H55B H 0.4001 0.1303 -0.0546 0.27 Uiso 1 1 calc R . .
H55C H 0.3299 -0.0085 -0.085 0.27 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 0 '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'
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'
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
C13 Pt1 C21 97.48(19) . . ?
C13 Pt1 C7 169.6(2) . . ?
C21 Pt1 C7 90.33(19) . . ?
C13 Pt1 C1 85.81(19) . . ?
C21 Pt1 C1 174.21(19) . . ?
C7 Pt1 C1 87.01(19) . . ?
C13 Pt1 Cd1 51.22(14) . . ?
C21 Pt1 Cd1 55.09(13) . . ?
C7 Pt1 Cd1 139.03(14) . . ?
C1 Pt1 Cd1 125.10(14) . . ?
N3 Cd1 N1 163.35(15) . . ?
N3 Cd1 N2 93.14(15) . . ?
N1 Cd1 N2 70.27(14) . . ?
N3 Cd1 N4 70.89(15) . . ?
N1 Cd1 N4 107.01(15) . . ?
N2 Cd1 N4 82.23(14) . . ?
N3 Cd1 C13 102.65(16) . . ?
N1 Cd1 C13 93.86(16) . . ?
N2 Cd1 C13 163.99(16) . . ?
N4 Cd1 C13 105.26(16) . . ?
N3 Cd1 C21 91.74(15) . . ?
N1 Cd1 C21 90.36(15) . . ?
N2 Cd1 C21 101.83(15) . . ?
N4 Cd1 C21 162.44(16) . . ?
C13 Cd1 C21 75.38(17) . . ?
N3 Cd1 Pt1 82.88(10) . . ?
N1 Cd1 Pt1 109.05(10) . . ?
N2 Cd1 Pt1 141.74(10) . . ?
N4 Cd1 Pt1 130.64(10) . . ?
C13 Cd1 Pt1 40.50(12) . . ?
C21 Cd1 Pt1 40.72(11) . . ?
C29 N1 C33 118.2(4) . . ?
C29 N1 Cd1 125.9(4) . . ?
C33 N1 Cd1 114.7(3) . . ?
C40 N2 C37 119.0(5) . . ?
C40 N2 Cd1 125.5(4) . . ?
C37 N2 Cd1 115.0(3) . . ?
C41 N3 C45 119.1(5) . . ?
C41 N3 Cd1 124.8(4) . . ?
C45 N3 Cd1 116.0(3) . . ?
C52 N4 C46 117.9(5) . . ?
C52 N4 Cd1 127.1(4) . . ?
C46 N4 Cd1 115.0(3) . . ?
C6 C1 C2 115.6(5) . . ?
C6 C1 Pt1 124.2(4) . . ?
C2 C1 Pt1 120.2(4) . . ?
F1 C2 C3 116.5(5) . . ?
F1 C2 C1 121.2(5) . . ?
C3 C2 C1 122.3(5) . . ?
F2 C3 C4 119.4(5) . . ?
F2 C3 C2 120.5(6) . . ?
C4 C3 C2 120.1(6) . . ?
F3 C4 C3 120.1(6) . . ?
F3 C4 C5 120.2(6) . . ?
C3 C4 C5 119.7(5) . . ?
F4 C5 C4 120.2(5) . . ?
F4 C5 C6 120.9(5) . . ?
C4 C5 C6 118.9(5) . . ?
F5 C6 C1 120.1(5) . . ?
F5 C6 C5 116.6(5) . . ?
C1 C6 C5 123.3(5) . . ?
C12 C7 C8 113.6(5) . . ?
C12 C7 Pt1 121.5(4) . . ?
C8 C7 Pt1 124.6(4) . . ?
F6 C8 C9 115.3(5) . . ?
F6 C8 C7 120.6(5) . . ?
C9 C8 C7 124.1(6) . . ?
F7 C9 C10 119.9(6) . . ?
F7 C9 C8 121.1(6) . . ?
C10 C9 C8 119.1(5) . . ?
F8 C10 C11 120.6(6) . . ?
F8 C10 C9 120.4(6) . . ?
C11 C10 C9 119.0(5) . . ?
F9 C11 C10 119.1(5) . . ?
F9 C11 C12 120.7(5) . . ?
C10 C11 C12 120.2(5) . . ?
F10 C12 C11 116.1(5) . . ?
F10 C12 C7 119.9(4) . . ?
C11 C12 C7 124.0(5) . . ?
C14 C13 Pt1 170.3(5) . . ?
C14 C13 Cd1 101.4(4) . . ?
Pt1 C13 Cd1 88.27(18) . . ?
C13 C14 C15 172.0(6) . . ?
C16 C15 C20 117.7(5) . . ?
C16 C15 C14 121.5(5) . . ?
C20 C15 C14 120.7(5) . . ?
C17 C16 C15 120.3(6) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 121.3(6) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C22 C21 Pt1 174.3(5) . . ?
C22 C21 Cd1 94.9(4) . . ?
Pt1 C21 Cd1 84.19(16) . . ?
C17 C18 C19 119.1(6) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C18 C19 C20 120.1(7) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 121.3(6) . . ?
C19 C20 H20 119.3 . . ?
C15 C20 H20 119.3 . . ?
C21 C22 C23 176.5(6) . . ?
C24 C23 C28 118.5(5) . . ?
C24 C23 C22 121.1(5) . . ?
C28 C23 C22 120.4(5) . . ?
C23 C24 C25 120.5(7) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 120.8(8) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 119.1(7) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C26 C27 C28 121.7(7) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C27 C28 C23 119.5(7) . . ?
C27 C28 H28 120.3 . . ?
C23 C28 H28 120.3 . . ?
N1 C29 C30 123.2(6) . . ?
N1 C29 H29 118.4 . . ?
C30 C29 H29 118.4 . . ?
C31 C30 C29 119.5(6) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 119.2(5) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C31 C32 C33 118.1(5) . . ?
C31 C32 C34 122.7(6) . . ?
C33 C32 C34 119.1(6) . . ?
N1 C33 C32 121.7(5) . . ?
N1 C33 C37 118.1(4) . . ?
C32 C33 C37 120.2(5) . . ?
C35 C34 C32 120.7(6) . . ?
C35 C34 H34 119.6 . . ?
C32 C34 H34 119.6 . . ?
C34 C35 C36 121.9(6) . . ?
C34 C35 H35 119 . . ?
C36 C35 H35 119 . . ?
C38 C36 C35 124.0(6) . . ?
C38 C36 C37 116.6(6) . . ?
C35 C36 C37 119.4(6) . . ?
N2 C37 C36 122.0(5) . . ?
N2 C37 C33 119.4(4) . . ?
C36 C37 C33 118.5(5) . . ?
C39 C38 C36 120.9(6) . . ?
C39 C38 H38 119.5 . . ?
C36 C38 H38 119.5 . . ?
C38 C39 C40 118.9(6) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
N2 C40 C39 122.5(6) . . ?
N2 C40 H40 118.8 . . ?
C39 C40 H40 118.8 . . ?
N3 C41 C42 123.9(6) . . ?
N3 C41 H41 118.1 . . ?
C42 C41 H41 118.1 . . ?
C43 C42 C41 118.8(7) . . ?
C43 C42 H42 120.6 . . ?
C41 C42 H42 120.6 . . ?
C42 C43 C44 120.5(6) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C43 C44 C49 123.8(7) . . ?
C43 C44 C45 117.6(6) . . ?
C49 C44 C45 118.6(7) . . ?
N3 C45 C46 119.9(5) . . ?
N3 C45 C44 120.0(5) . . ?
C46 C45 C44 120.1(5) . . ?
N4 C46 C47 122.7(6) . . ?
N4 C46 C45 118.1(5) . . ?
C47 C46 C45 119.2(6) . . ?
C50 C47 C46 116.3(7) . . ?
C50 C47 C48 125.1(7) . . ?
C46 C47 C48 118.6(7) . . ?
C49 C48 C47 122.6(6) . . ?
C49 C48 H48 118.7 . . ?
C47 C48 H48 118.7 . . ?
C48 C49 C44 120.9(7) . . ?
C48 C49 H49 119.5 . . ?
C44 C49 H49 119.5 . . ?
C51 C50 C47 121.5(7) . . ?
C51 C50 H50 119.2 . . ?
C47 C50 H50 119.2 . . ?
C50 C51 C52 118.7(7) . . ?
C50 C51 H51 120.7 . . ?
C52 C51 H51 120.7 . . ?
N4 C52 C51 122.8(7) . . ?
N4 C52 H52 118.6 . . ?
C51 C52 H52 118.6 . . ?
O1 C53 C55 122.0(14) . . ?
O1 C53 C54 117.6(14) . . ?
C55 C53 C54 120.4(12) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 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 C13 2.014(5) . ?
Pt1 C21 2.032(5) . ?
Pt1 C7 2.069(5) . ?
Pt1 C1 2.075(5) . ?
Pt1 Cd1 3.0990(4) . ?
Cd1 N3 2.336(4) . ?
Cd1 N1 2.375(4) . ?
Cd1 N2 2.380(4) . ?
Cd1 N4 2.382(4) . ?
Cd1 C13 2.417(5) . ?
Cd1 C21 2.554(5) . ?
N1 C29 1.321(7) . ?
N1 C33 1.363(6) . ?
N2 C40 1.321(7) . ?
N2 C37 1.338(6) . ?
N3 C41 1.329(7) . ?
N3 C45 1.349(6) . ?
N4 C52 1.327(7) . ?
N4 C46 1.358(7) . ?
F1 C2 1.354(7) . ?
F2 C3 1.358(7) . ?
F3 C4 1.353(6) . ?
F4 C5 1.348(6) . ?
F5 C6 1.357(6) . ?
F6 C8 1.357(7) . ?
F7 C9 1.348(7) . ?
F8 C10 1.351(6) . ?
F9 C11 1.354(7) . ?
F10 C12 1.347(6) . ?
C1 C6 1.363(7) . ?
C1 C2 1.382(7) . ?
C2 C3 1.371(8) . ?
C3 C4 1.359(9) . ?
C4 C5 1.362(9) . ?
C5 C6 1.384(7) . ?
C7 C12 1.381(7) . ?
C7 C8 1.385(7) . ?
C8 C9 1.384(8) . ?
C9 C10 1.375(9) . ?
C10 C11 1.357(9) . ?
C11 C12 1.374(7) . ?
C13 C14 1.212(7) . ?
C14 C15 1.449(7) . ?
C15 C16 1.384(8) . ?
C15 C20 1.392(9) . ?
C16 C17 1.376(9) . ?
C16 H16 0.93 . ?
C17 C18 1.367(10) . ?
C17 H17 0.93 . ?
C21 C22 1.200(7) . ?
C18 C19 1.371(10) . ?
C18 H18 0.93 . ?
C19 C20 1.373(9) . ?
C19 H19 0.93 . ?
C20 H20 0.93 . ?
C22 C23 1.451(7) . ?
C23 C24 1.385(9) . ?
C23 C28 1.395(8) . ?
C24 C25 1.394(9) . ?
C24 H24 0.93 . ?
C25 C26 1.360(11) . ?
C25 H25 0.93 . ?
C26 C27 1.370(11) . ?
C26 H26 0.93 . ?
C27 C28 1.386(9) . ?
C27 H27 0.93 . ?
C28 H28 0.93 . ?
C29 C30 1.397(8) . ?
C29 H29 0.93 . ?
C30 C31 1.359(9) . ?
C30 H30 0.93 . ?
C31 C32 1.402(9) . ?
C31 H31 0.93 . ?
C32 C33 1.412(7) . ?
C32 C34 1.435(8) . ?
C33 C37 1.435(7) . ?
C34 C35 1.339(10) . ?
C34 H34 0.93 . ?
C35 C36 1.423(9) . ?
C35 H35 0.93 . ?
C36 C38 1.392(9) . ?
C36 C37 1.424(7) . ?
C38 C39 1.339(10) . ?
C38 H38 0.93 . ?
C39 C40 1.401(9) . ?
C39 H39 0.93 . ?
C40 H40 0.93 . ?
C41 C42 1.381(9) . ?
C41 H41 0.93 . ?
C42 C43 1.342(10) . ?
C42 H42 0.93 . ?
C43 C44 1.404(10) . ?
C43 H43 0.93 . ?
C44 C49 1.423(10) . ?
C44 C45 1.441(8) . ?
C45 C46 1.423(8) . ?
C46 C47 1.415(8) . ?
C47 C50 1.392(11) . ?
C47 C48 1.437(11) . ?
C48 C49 1.330(12) . ?
C48 H48 0.93 . ?
C49 H49 0.93 . ?
C50 C51 1.343(11) . ?
C50 H50 0.93 . ?
C51 C52 1.403(10) . ?
C51 H51 0.93 . ?
C52 H52 0.93 . ?
O1 C53 1.175(14) . ?
C53 C55 1.414(16) . ?
C53 C54 1.472(15) . ?
C54 H54A 0.96 . ?
C54 H54B 0.96 . ?
C54 H54C 0.96 . ?
C55 H55A 0.96 . ?
C55 H55B 0.96 . ?
C55 H55C 0.96 . ?
