#------------------------------------------------------------------------------
#$Date: 2018-08-20 17:01:25 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209991 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/23/4302328.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_4302328
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 H40 Cd F10 N4 O1.75 Pt'
_chemical_formula_weight         1282.4
_chemical_name_common            'JFC 13'
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-03-18T01:37:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.2920(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3110(2)
_cell_length_b                   19.9720(3)
_cell_length_c                   17.0120(3)
_cell_measurement_reflns_used    62628
_cell_measurement_temperature    173.0(10)
_cell_volume                     5160.05(14)
_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      173.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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      0.0188801
_diffrn_orient_matrix_UB_12      -0.0279719
_diffrn_orient_matrix_UB_13      -0.0435906
_diffrn_orient_matrix_UB_21      0.0522574
_diffrn_orient_matrix_UB_22      0.0297165
_diffrn_orient_matrix_UB_23      -0.0018851
_diffrn_orient_matrix_UB_31      0.0353286
_diffrn_orient_matrix_UB_32      -0.0290076
_diffrn_orient_matrix_UB_33      0.0401031
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49409
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    3.201
_exptl_absorpt_correction_T_max  0.676
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.649
_refine_diff_density_min         -1.315
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         12280
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0403
_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)+(0.0581P)²+2.7403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                9426
_reflns_number_total             12280
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4338559
_cod_data_source_file            ic9002109_si_002_2.cif
_cod_data_source_block           2a_acetone_0.75H2O
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4302328
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.044930(10) 0.178240(8) 0.169031(10) 0.02522(6) Uani 1 1 d . . .
Cd1 Cd 0.20108(2) 0.077146(15) 0.180932(19) 0.02711(9) Uani 1 1 d . . .
C1 C -0.0672(3) 0.1779(2) 0.2243(3) 0.0274(9) Uani 1 1 d . . .
C2 C -0.1443(3) 0.2094(2) 0.1930(3) 0.0324(10) Uani 1 1 d . . .
C3 C -0.2221(3) 0.2095(3) 0.2272(3) 0.0397(12) Uani 1 1 d . . .
C4 C -0.2247(3) 0.1770(3) 0.2975(3) 0.0422(13) Uani 1 1 d . . .
C5 C -0.1503(3) 0.1440(3) 0.3318(3) 0.0432(13) Uani 1 1 d . . .
C6 C -0.0753(3) 0.1455(2) 0.2950(3) 0.0357(11) Uani 1 1 d . . .
C7 C 0.0455(3) 0.2818(2) 0.1739(3) 0.0274(9) Uani 1 1 d . . .
C8 C 0.0354(3) 0.3209(2) 0.1068(3) 0.0337(11) Uani 1 1 d . . .
C9 C 0.0354(3) 0.3903(2) 0.1080(3) 0.0448(13) Uani 1 1 d . . .
C10 C 0.0442(3) 0.4232(2) 0.1807(4) 0.0488(15) Uani 1 1 d . . .
C11 C 0.0534(3) 0.3861(3) 0.2486(3) 0.0430(13) Uani 1 1 d . . .
C12 C 0.0539(3) 0.3170(2) 0.2442(3) 0.0343(11) Uani 1 1 d . . .
C13 C 0.0366(3) 0.0772(2) 0.1624(3) 0.0288(10) Uani 1 1 d . . .
C14 C 0.0273(3) 0.0178(2) 0.1574(3) 0.0318(10) Uani 1 1 d . . .
C15 C 0.0081(3) -0.0527(2) 0.1495(3) 0.0340(11) Uani 1 1 d . . .
C16 C 0.0052(3) -0.0839(2) 0.0756(3) 0.0407(12) Uani 1 1 d . . .
H16 H 0.0179 -0.0597 0.0318 0.049 Uiso 1 1 calc R . .
C17 C -0.0166(4) -0.1513(3) 0.0679(4) 0.0534(16) Uani 1 1 d . . .
H17 H -0.0185 -0.1721 0.0188 0.064 Uiso 1 1 calc R . .
C18 C -0.0353(4) -0.1871(3) 0.1313(5) 0.0659(19) Uani 1 1 d . . .
H18 H -0.0505 -0.232 0.125 0.079 Uiso 1 1 calc R . .
C19 C -0.0319(5) -0.1576(3) 0.2058(5) 0.074(2) Uani 1 1 d . . .
H19 H -0.0447 -0.1825 0.2491 0.088 Uiso 1 1 calc R . .
C20 C -0.0091(4) -0.0902(3) 0.2144(3) 0.0493(14) Uani 1 1 d . . .
H20 H -0.0055 -0.0702 0.264 0.059 Uiso 1 1 calc R . .
C21 C 0.1527(3) 0.1827(2) 0.1122(3) 0.0281(9) Uani 1 1 d . . .
C22 C 0.2174(3) 0.1864(2) 0.0769(3) 0.0306(10) Uani 1 1 d . . .
C23 C 0.2910(3) 0.1970(2) 0.0342(3) 0.0382(11) Uani 1 1 d . . .
C24 C 0.2850(4) 0.1807(3) -0.0454(4) 0.0494(14) Uani 1 1 d . . .
H24 H 0.2324 0.164 -0.0715 0.059 Uiso 1 1 calc R . .
C25 C 0.3581(5) 0.1894(4) -0.0873(4) 0.072(2) Uani 1 1 d . . .
H25 H 0.3545 0.1779 -0.1406 0.086 Uiso 1 1 calc R . .
C26 C 0.4358(5) 0.2156(4) -0.0475(5) 0.075(2) Uani 1 1 d . . .
H26 H 0.4843 0.2218 -0.0744 0.091 Uiso 1 1 calc R . .
C27 C 0.4411(4) 0.2321(4) 0.0309(4) 0.0671(18) Uani 1 1 d . . .
H27 H 0.4932 0.2499 0.0566 0.081 Uiso 1 1 calc R . .
C28 C 0.3711(3) 0.2230(3) 0.0722(3) 0.0469(13) Uani 1 1 d . . .
H28 H 0.3763 0.234 0.1257 0.056 Uiso 1 1 calc R . .
C29 C 0.2008(3) 0.1510(2) 0.3516(3) 0.0360(11) Uani 1 1 d . . .
H29 H 0.1405 0.1447 0.3382 0.043 Uiso 1 1 calc R . .
C30 C 0.2292(4) 0.1799(2) 0.4241(3) 0.0398(12) Uani 1 1 d . . .
C31 C 0.1650(4) 0.2012(3) 0.4790(3) 0.0550(15) Uani 1 1 d . . .
H31A H 0.1121 0.1752 0.4684 0.082 Uiso 1 1 calc R . .
H31B H 0.1512 0.2478 0.4708 0.082 Uiso 1 1 calc R . .
H31C H 0.1905 0.1943 0.5329 0.082 Uiso 1 1 calc R . .
C32 C 0.3197(4) 0.1879(3) 0.4426(3) 0.0495(14) Uani 1 1 d . . .
H32 H 0.3428 0.2065 0.4909 0.059 Uiso 1 1 calc R . .
C33 C 0.3750(3) 0.1682(3) 0.3892(3) 0.0466(13) Uani 1 1 d . . .
H33 H 0.4355 0.1734 0.4019 0.056 Uiso 1 1 calc R . .
C34 C 0.3421(3) 0.1408(2) 0.3170(3) 0.0321(10) Uani 1 1 d . . .
C35 C 0.3981(3) 0.1220(2) 0.2561(3) 0.0313(10) Uani 1 1 d . . .
C36 C 0.4875(3) 0.1364(3) 0.2636(3) 0.0445(13) Uani 1 1 d . . .
H36 H 0.5141 0.1592 0.308 0.053 Uiso 1 1 calc R . .
C37 C 0.5365(3) 0.1169(3) 0.2054(4) 0.0495(14) Uani 1 1 d . . .
H37 H 0.5965 0.1259 0.2112 0.059 Uiso 1 1 calc R . .
C38 C 0.4981(3) 0.0841(3) 0.1384(3) 0.0443(13) Uani 1 1 d . . .
C40 C 0.5475(4) 0.0642(4) 0.0722(4) 0.071(2) Uani 1 1 d . . .
H40A H 0.5925 0.0968 0.0666 0.107 Uiso 1 1 calc R . .
H40B H 0.5078 0.0619 0.0239 0.107 Uiso 1 1 calc R . .
H40C H 0.5742 0.0212 0.0834 0.107 Uiso 1 1 calc R . .
C41 C 0.4076(3) 0.0715(2) 0.1352(3) 0.0380(11) Uani 1 1 d . . .
H41 H 0.3798 0.0488 0.0912 0.046 Uiso 1 1 calc R . .
C42 C 0.2278(3) -0.0425(2) 0.3175(3) 0.0365(11) Uani 1 1 d . . .
H42 H 0.2252 -0.0061 0.3512 0.044 Uiso 1 1 calc R . .
C43 C 0.2368(3) -0.1057(3) 0.3514(3) 0.0404(12) Uani 1 1 d . . .
C44 C 0.2458(4) -0.1153(3) 0.4403(3) 0.0619(17) Uani 1 1 d . . .
H44A H 0.302 -0.1351 0.4581 0.093 Uiso 1 1 calc R . .
H44B H 0.1997 -0.1441 0.4535 0.093 Uiso 1 1 calc R . .
H44C H 0.2416 -0.0726 0.4656 0.093 Uiso 1 1 calc R . .
C45 C 0.2383(3) -0.1588(3) 0.2995(3) 0.0425(12) Uani 1 1 d . . .
H45 H 0.2438 -0.2024 0.3189 0.051 Uiso 1 1 calc R . .
C46 C 0.2317(3) -0.1474(2) 0.2193(3) 0.0390(12) Uani 1 1 d . . .
H46 H 0.2318 -0.1833 0.1845 0.047 Uiso 1 1 calc R . .
C47 C 0.2248(3) -0.0828(2) 0.1904(3) 0.0301(10) Uani 1 1 d . . .
C48 C 0.2207(3) -0.0675(2) 0.1049(3) 0.0299(10) Uani 1 1 d . . .
C49 C 0.2262(4) -0.1171(2) 0.0478(3) 0.0473(14) Uani 1 1 d . . .
H49 H 0.2335 -0.1617 0.0629 0.057 Uiso 1 1 calc R . .
C50 C 0.2210(4) -0.0996(3) -0.0311(3) 0.0460(13) Uani 1 1 d . . .
H50 H 0.2252 -0.1329 -0.0687 0.055 Uiso 1 1 calc R . .
C51 C 0.2098(3) -0.0346(3) -0.0554(3) 0.0361(11) Uani 1 1 d . . .
C52 C 0.2045(3) -0.0135(3) -0.1406(3) 0.0492(14) Uani 1 1 d . . .
H52A H 0.2603 -0.0208 -0.1592 0.074 Uiso 1 1 calc R . .
H52B H 0.1897 0.0332 -0.1451 0.074 Uiso 1 1 calc R . .
H52C H 0.16 -0.0392 -0.172 0.074 Uiso 1 1 calc R . .
C53 C 0.2040(3) 0.0123(2) 0.0048(3) 0.0330(10) Uani 1 1 d . . .
H53 H 0.1953 0.057 -0.0096 0.04 Uiso 1 1 calc R . .
F1 F -0.14827(18) 0.24265(14) 0.12275(16) 0.0445(7) Uani 1 1 d . . .
F2 F -0.29472(19) 0.24146(17) 0.1920(2) 0.0592(9) Uani 1 1 d . . .
F3 F -0.2989(2) 0.17806(18) 0.3336(2) 0.0635(10) Uani 1 1 d . . .
F4 F -0.1526(2) 0.1128(2) 0.40140(19) 0.0722(11) Uani 1 1 d . . .
F5 F -0.00503(19) 0.11217(17) 0.33400(18) 0.0538(8) Uani 1 1 d . . .
F6 F 0.0685(2) 0.28392(15) 0.31415(16) 0.0483(7) Uani 1 1 d . . .
F7 F 0.0629(2) 0.41725(16) 0.3198(2) 0.0641(10) Uani 1 1 d . . .
F8 F 0.0457(2) 0.49019(15) 0.1825(2) 0.0692(11) Uani 1 1 d . . .
F9 F 0.0260(2) 0.42591(15) 0.0404(2) 0.0679(10) Uani 1 1 d . . .
F10 F 0.02506(19) 0.29261(14) 0.03318(16) 0.0445(7) Uani 1 1 d . . .
N1 N 0.2539(2) 0.13147(18) 0.2993(2) 0.0336(9) Uani 1 1 d . . .
N2 N 0.3588(2) 0.08983(18) 0.1914(2) 0.0317(9) Uani 1 1 d . . .
N3 N 0.2226(2) -0.03014(18) 0.2400(2) 0.0316(8) Uani 1 1 d . . .
N4 N 0.2103(2) -0.00321(17) 0.0820(2) 0.0271(8) Uani 1 1 d . . .
O1 O 0.3526(9) 0.0222(8) 0.7438(7) 0.168(4) Uani 0.6 1 d PD A 1
C54 C 0.3182(11) 0.0386(9) 0.6780(10) 0.168(4) Uani 0.6 1 d PD A 1
C55 C 0.2573(13) 0.0973(10) 0.6757(11) 0.168(4) Uani 0.6 1 d PD A 1
H55A H 0.2552 0.1133 0.7286 0.252 Uiso 0.6 1 calc PR A 1
H55B H 0.1994 0.0839 0.6528 0.252 Uiso 0.6 1 calc PR A 1
H55C H 0.2783 0.1322 0.6442 0.252 Uiso 0.6 1 calc PR A 1
C56 C 0.3327(15) 0.0062(10) 0.6035(9) 0.168(4) Uani 0.6 1 d PD A 1
H56A H 0.3716 -0.0313 0.6146 0.252 Uiso 0.6 1 calc PR A 1
H56B H 0.3587 0.0377 0.5707 0.252 Uiso 0.6 1 calc PR A 1
H56C H 0.2775 -0.009 0.5765 0.252 Uiso 0.6 1 calc PR A 1
O1B O 0.2256(12) 0.0483(7) 0.5687(14) 0.200(9) Uani 0.4 1 d PD B 2
C54B C 0.2842(13) 0.0452(9) 0.6219(15) 0.200(9) Uani 0.4 1 d PD B 2
C55B C 0.3370(19) -0.0160(10) 0.636(2) 0.200(9) Uani 0.4 1 d PD B 2
H55D H 0.3192 -0.048 0.5956 0.3 Uiso 0.4 1 calc PR B 2
H55E H 0.3282 -0.0344 0.687 0.3 Uiso 0.4 1 calc PR B 2
H55F H 0.3982 -0.0054 0.6364 0.3 Uiso 0.4 1 calc PR B 2
C56B C 0.3048(18) 0.1042(11) 0.6785(19) 0.200(9) Uani 0.4 1 d PD B 2
H56D H 0.2638 0.1398 0.664 0.3 Uiso 0.4 1 calc PR B 2
H56E H 0.3636 0.1197 0.6754 0.3 Uiso 0.4 1 calc PR B 2
H56F H 0.2999 0.0901 0.7317 0.3 Uiso 0.4 1 calc PR B 2
O2A O 0.1271(10) 0.0346(7) 0.4802(8) 0.045(2) Uani 0.25 1 d P C 1
O2B O 0.0586(10) 0.0137(7) 0.4921(8) 0.045(2) Uani 0.25 1 d P D 2
O2C O 0.0082(9) -0.0418(7) 0.4475(8) 0.045(2) Uani 0.25 1 d P E 3
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
C21 Pt1 C13 93.84(17) . . ?
C21 Pt1 C1 177.23(17) . . ?
C13 Pt1 C1 88.37(17) . . ?
C21 Pt1 C7 88.60(16) . . ?
C13 Pt1 C7 176.61(16) . . ?
C1 Pt1 C7 89.12(16) . . ?
C21 Pt1 Cd1 52.58(12) . . ?
C13 Pt1 Cd1 53.14(12) . . ?
C1 Pt1 Cd1 130.18(12) . . ?
C7 Pt1 Cd1 130.21(11) . . ?
N1 Cd1 N4 152.92(13) . . ?
N1 Cd1 N3 92.32(13) . . ?
N4 Cd1 N3 70.56(13) . . ?
N1 Cd1 N2 69.79(13) . . ?
N4 Cd1 N2 88.49(12) . . ?
N3 Cd1 N2 88.83(12) . . ?
N1 Cd1 C21 93.51(13) . . ?
N4 Cd1 C21 106.61(13) . . ?
N3 Cd1 C21 170.29(13) . . ?
N2 Cd1 C21 100.48(14) . . ?
N1 Cd1 C13 109.96(14) . . ?
N4 Cd1 C13 93.50(13) . . ?
N3 Cd1 C13 97.90(14) . . ?
N2 Cd1 C13 173.26(13) . . ?
C21 Cd1 C13 72.79(15) . . ?
N1 Cd1 Pt1 86.20(9) . . ?
N4 Cd1 Pt1 120.86(8) . . ?
N3 Cd1 Pt1 132.63(9) . . ?
N2 Cd1 Pt1 133.58(8) . . ?
C21 Cd1 Pt1 40.29(11) . . ?
C13 Cd1 Pt1 40.43(10) . . ?
C2 C1 C6 112.4(4) . . ?
C2 C1 Pt1 122.9(3) . . ?
C6 C1 Pt1 124.7(3) . . ?
F1 C2 C1 120.1(4) . . ?
F1 C2 C3 114.9(4) . . ?
C1 C2 C3 125.0(4) . . ?
F2 C3 C4 119.8(5) . . ?
F2 C3 C2 121.0(5) . . ?
C4 C3 C2 119.2(5) . . ?
F3 C4 C3 120.5(5) . . ?
F3 C4 C5 120.6(5) . . ?
C3 C4 C5 118.8(5) . . ?
F4 C5 C6 121.9(5) . . ?
F4 C5 C4 118.8(5) . . ?
C6 C5 C4 119.3(5) . . ?
F5 C6 C5 114.9(4) . . ?
F5 C6 C1 119.9(4) . . ?
C5 C6 C1 125.3(4) . . ?
C8 C7 C12 114.7(4) . . ?
C8 C7 Pt1 122.3(3) . . ?
C12 C7 Pt1 123.0(3) . . ?
F10 C8 C7 121.0(4) . . ?
F10 C8 C9 115.3(4) . . ?
C7 C8 C9 123.7(5) . . ?
F9 C9 C8 121.1(5) . . ?
F9 C9 C10 119.8(5) . . ?
C8 C9 C10 119.1(5) . . ?
F8 C10 C11 121.7(5) . . ?
F8 C10 C9 119.5(5) . . ?
C11 C10 C9 118.8(5) . . ?
F7 C11 C10 119.6(5) . . ?
F7 C11 C12 120.5(5) . . ?
C10 C11 C12 119.9(5) . . ?
F6 C12 C11 116.2(4) . . ?
F6 C12 C7 119.9(4) . . ?
C11 C12 C7 123.8(5) . . ?
C14 C13 Pt1 176.8(4) . . ?
C14 C13 Cd1 96.8(3) . . ?
Pt1 C13 Cd1 86.43(15) . . ?
C13 C14 C15 175.1(5) . . ?
C20 C15 C16 119.1(5) . . ?
C20 C15 C14 120.8(5) . . ?
C16 C15 C14 120.1(4) . . ?
C17 C16 C15 119.8(5) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 120.6(6) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 121.0(5) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 118.9(6) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C15 C20 C19 120.6(6) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 Pt1 178.8(4) . . ?
C22 C21 Cd1 94.1(3) . . ?
Pt1 C21 Cd1 87.13(16) . . ?
C21 C22 C23 174.8(4) . . ?
C24 C23 C28 118.7(5) . . ?
C24 C23 C22 120.2(5) . . ?
C28 C23 C22 121.1(5) . . ?
C23 C24 C25 120.4(6) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 118.8(7) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C27 C26 C25 120.5(6) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 121.1(6) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C23 120.5(6) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
N1 C29 C30 124.5(5) . . ?
N1 C29 H29 117.7 . . ?
C30 C29 H29 117.7 . . ?
C29 C30 C32 116.1(5) . . ?
C29 C30 C31 121.1(5) . . ?
C32 C30 C31 122.7(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C30 119.9(5) . . ?
C33 C32 H32 120.1 . . ?
C30 C32 H32 120.1 . . ?
C32 C33 C34 121.0(5) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
N1 C34 C33 119.5(5) . . ?
N1 C34 C35 117.4(4) . . ?
C33 C34 C35 123.2(4) . . ?
N2 C35 C36 120.4(5) . . ?
N2 C35 C34 117.1(4) . . ?
C36 C35 C34 122.4(4) . . ?
C37 C36 C35 119.8(5) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 121.1(5) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C37 C38 C41 115.6(5) . . ?
C37 C38 C40 123.3(5) . . ?
C41 C38 C40 121.1(5) . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N2 C41 C38 124.2(4) . . ?
N2 C41 H41 117.9 . . ?
C38 C41 H41 117.9 . . ?
N3 C42 C43 124.8(5) . . ?
N3 C42 H42 117.6 . . ?
C43 C42 H42 117.6 . . ?
C45 C43 C42 116.1(5) . . ?
C45 C43 C44 122.3(5) . . ?
C42 C43 C44 121.6(5) . . ?
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 . . ?
C46 C45 C43 120.1(5) . . ?
C46 C45 H45 119.9 . . ?
C43 C45 H45 119.9 . . ?
C45 C46 C47 120.1(5) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
N3 C47 C46 120.8(4) . . ?
N3 C47 C48 116.9(4) . . ?
C46 C47 C48 122.3(4) . . ?
N4 C48 C49 119.4(4) . . ?
N4 C48 C47 118.0(4) . . ?
C49 C48 C47 122.6(4) . . ?
C50 C49 C48 119.7(5) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C51 C50 C49 121.6(5) . . ?
C51 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
C50 C51 C53 115.6(5) . . ?
C50 C51 C52 123.3(5) . . ?
C53 C51 C52 121.1(5) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N4 C53 C51 124.0(4) . . ?
N4 C53 H53 118 . . ?
C51 C53 H53 118 . . ?
C29 N1 C34 118.9(4) . . ?
C29 N1 Cd1 122.4(3) . . ?
C34 N1 Cd1 118.7(3) . . ?
C41 N2 C35 118.8(4) . . ?
C41 N2 Cd1 124.3(3) . . ?
C35 N2 Cd1 116.7(3) . . ?
C42 N3 C47 118.0(4) . . ?
C42 N3 Cd1 125.0(3) . . ?
C47 N3 Cd1 116.9(3) . . ?
C53 N4 C48 119.7(4) . . ?
C53 N4 Cd1 122.8(3) . . ?
C48 N4 Cd1 117.5(3) . . ?
O1 C54 C56 125.5(15) . . ?
O1 C54 C55 115.4(14) . . ?
C56 C54 C55 119.1(13) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O1B C54B C55B 121.1(16) . . ?
O1B C54B C56B 120.9(16) . . ?
C55B C54B C56B 118.0(15) . . ?
C54B C55B H55D 109.5 . . ?
C54B C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
C54B C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C54B C56B H56D 109.5 . . ?
C54B C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
C54B C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 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 C21 2.018(5) . ?
Pt1 C13 2.025(5) . ?
Pt1 C1 2.059(4) . ?
Pt1 C7 2.069(4) . ?
Pt1 Cd1 3.1162(3) . ?
Cd1 N1 2.339(4) . ?
Cd1 N4 2.342(4) . ?
Cd1 N3 2.372(4) . ?
Cd1 N2 2.413(4) . ?
Cd1 C21 2.478(4) . ?
Cd1 C13 2.498(4) . ?
C1 C2 1.384(6) . ?
C1 C6 1.386(6) . ?
C2 F1 1.361(5) . ?
C2 C3 1.391(7) . ?
C3 F2 1.354(5) . ?
C3 C4 1.366(7) . ?
C4 F3 1.357(6) . ?
C4 C5 1.381(7) . ?
C5 F4 1.342(6) . ?
C5 C6 1.376(7) . ?
C6 F5 1.364(5) . ?
C7 C8 1.377(6) . ?
C7 C12 1.380(6) . ?
C8 F10 1.364(5) . ?
C8 C9 1.386(6) . ?
C9 F9 1.345(6) . ?
C9 C10 1.393(8) . ?
C10 F8 1.338(6) . ?
C10 C11 1.366(8) . ?
C11 F7 1.352(6) . ?
C11 C12 1.380(6) . ?
C12 F6 1.355(6) . ?
C13 C14 1.195(6) . ?
C14 C15 1.442(6) . ?
C15 C20 1.386(7) . ?
C15 C16 1.400(7) . ?
C16 C17 1.389(7) . ?
C16 H16 0.93 . ?
C17 C18 1.354(9) . ?
C17 H17 0.93 . ?
C18 C19 1.392(10) . ?
C18 H18 0.93 . ?
C19 C20 1.394(8) . ?
C19 H19 0.93 . ?
C20 H20 0.93 . ?
C21 C22 1.224(7) . ?
C22 C23 1.432(7) . ?
C23 C24 1.385(8) . ?
C23 C28 1.411(7) . ?
C24 C25 1.412(8) . ?
C24 H24 0.93 . ?
C25 C26 1.394(10) . ?
C25 H25 0.93 . ?
C26 C27 1.366(9) . ?
C26 H26 0.93 . ?
C27 C28 1.366(8) . ?
C27 H27 0.93 . ?
C28 H28 0.93 . ?
C29 N1 1.337(6) . ?
C29 C30 1.383(7) . ?
C29 H29 0.93 . ?
C30 C32 1.391(7) . ?
C30 C31 1.500(7) . ?
C31 H31A 0.96 . ?
C31 H31B 0.96 . ?
C31 H31C 0.96 . ?
C32 C33 1.375(8) . ?
C32 H32 0.93 . ?
C33 C34 1.380(6) . ?
C33 H33 0.93 . ?
C34 N1 1.359(6) . ?
C34 C35 1.475(7) . ?
C35 N2 1.348(5) . ?
C35 C36 1.388(6) . ?
C36 C37 1.372(8) . ?
C36 H36 0.93 . ?
C37 C38 1.379(7) . ?
C37 H37 0.93 . ?
C38 C41 1.403(7) . ?
C38 C40 1.488(8) . ?
C40 H40A 0.96 . ?
C40 H40B 0.96 . ?
C40 H40C 0.96 . ?
C41 N2 1.337(6) . ?
C41 H41 0.93 . ?
C42 N3 1.334(6) . ?
C42 C43 1.387(7) . ?
C42 H42 0.93 . ?
C43 C45 1.383(7) . ?
C43 C44 1.513(7) . ?
C44 H44A 0.96 . ?
C44 H44B 0.96 . ?
C44 H44C 0.96 . ?
C45 C46 1.374(7) . ?
C45 H45 0.93 . ?
C46 C47 1.381(6) . ?
C46 H46 0.93 . ?
C47 N3 1.351(6) . ?
C47 C48 1.479(6) . ?
C48 N4 1.346(5) . ?
C48 C49 1.398(6) . ?
C49 C50 1.378(7) . ?
C49 H49 0.93 . ?
C50 C51 1.367(7) . ?
C50 H50 0.93 . ?
C51 C53 1.399(6) . ?
C51 C52 1.502(7) . ?
C52 H52A 0.96 . ?
C52 H52B 0.96 . ?
C52 H52C 0.96 . ?
C53 N4 1.342(6) . ?
C53 H53 0.93 . ?
O1 C54 1.219(14) . ?
C54 C56 1.464(15) . ?
C54 C55 1.495(16) . ?
C55 H55A 0.96 . ?
C55 H55B 0.96 . ?
C55 H55C 0.96 . ?
C56 H56A 0.96 . ?
C56 H56B 0.96 . ?
C56 H56C 0.96 . ?
O1B C54B 1.192(16) . ?
C54B C55B 1.469(16) . ?
C54B C56B 1.529(16) . ?
C55B H55D 0.96 . ?
C55B H55E 0.96 . ?
C55B H55F 0.96 . ?
C56B H56D 0.96 . ?
C56B H56E 0.96 . ?
C56B H56F 0.96 . ?
