#------------------------------------------------------------------------------
#$Date: 2019-10-15 10:31:52 +0300 (Tue, 15 Oct 2019) $
#$Revision: 219358 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/46/7234626.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_7234626
loop_
_publ_author_name
'Jan Sanning'
'Linda Stegemann'
'Pascal R. Ewen'
'Christian Schwermann'
'Constantin G. Daniliuc'
'Dongdong Zhang'
'Na Lin'
'Lian Duan'
'Daniel Wegner'
'Nikos L. Doltsinis'
'Cristian A. Strassert'
_publ_section_title
;
 Colour-tunable asymmetric cyclometalated Pt(ii) complexes and
 STM-assisted stability assessment of ancillary ligands for OLEDs
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2560
_journal_page_last               2565
_journal_paper_doi               10.1039/C6TC00093B
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C31 H37 F2 N5 O Pt'
_chemical_formula_weight         728.75
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.0600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.2263(2)
_cell_length_b                   18.3170(3)
_cell_length_c                   16.6102(2)
_cell_measurement_reflns_used    6646
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      4.08
_cell_volume                     6026.71(14)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19723
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.12
_exptl_absorpt_coefficient_mu    4.701
_exptl_absorpt_correction_T_max  0.9545
_exptl_absorpt_correction_T_min  0.5021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         6061
_refine_ls_number_restraints     231
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0295P)²+31.7447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                5098
_reflns_number_total             6061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-2560.cif
_cod_data_source_block           dan7469
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7234626
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'
'-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 0.025566(9) 0.598080(11) 0.161348(11) 0.04662(8) Uani 1 1 d . . .
N1 N -0.0684(2) 0.5788(2) 0.0683(3) 0.0482(10) Uani 1 1 d . . .
N2 N -0.1087(2) 0.5219(2) 0.0265(3) 0.0522(10) Uani 1 1 d . . .
C3 C -0.1641(3) 0.5550(3) -0.0284(3) 0.0525(12) Uani 1 1 d . . .
N4 N -0.1627(2) 0.6288(3) -0.0243(3) 0.0527(10) Uani 1 1 d . . .
C5 C -0.1021(2) 0.6406(3) 0.0364(3) 0.0485(11) Uani 1 1 d . . .
C6 C -0.0695(2) 0.7094(3) 0.0711(3) 0.0489(11) Uani 1 1 d . . .
N7 N -0.0066(2) 0.6992(2) 0.1313(3) 0.0486(9) Uani 1 1 d . . .
C8 C -0.0938(3) 0.7790(3) 0.0497(4) 0.0595(14) Uani 1 1 d . . .
H8 H -0.1369 0.7868 0.0078 0.071 Uiso 1 1 calc R . .
C9 C -0.0537(3) 0.8375(3) 0.0909(4) 0.0652(15) Uani 1 1 d . . .
H9 H -0.0698 0.8854 0.0772 0.078 Uiso 1 1 calc R . .
C10 C 0.0100(3) 0.8258(3) 0.1520(4) 0.0592(14) Uani 1 1 d . . .
H10 H 0.0372 0.8656 0.1793 0.071 Uiso 1 1 calc R . .
C11 C 0.0335(3) 0.7546(3) 0.1729(3) 0.0533(12) Uani 1 1 d . . .
C12 C 0.0984(3) 0.7281(3) 0.2345(3) 0.0549(13) Uani 1 1 d . . .
F13 F 0.14115(18) 0.84603(19) 0.2815(2) 0.0768(10) Uani 1 1 d . . .
C13 C 0.1503(3) 0.7722(3) 0.2857(4) 0.0605(14) Uani 1 1 d . . .
C14 C 0.2106(3) 0.7462(4) 0.3414(4) 0.0667(16) Uani 1 1 d . . .
H14 H 0.2448 0.7774 0.3759 0.080 Uiso 1 1 calc R . .
F15 F 0.27749(16) 0.6433(2) 0.3979(2) 0.0826(11) Uani 1 1 d . . .
C15 C 0.2179(3) 0.6722(4) 0.3440(4) 0.0638(15) Uani 1 1 d . . .
C16 C 0.1691(3) 0.6242(3) 0.2954(3) 0.0570(13) Uani 1 1 d . . .
H16 H 0.1775 0.5737 0.2997 0.068 Uiso 1 1 calc R . .
C17 C 0.1075(2) 0.6507(3) 0.2401(3) 0.0496(11) Uani 1 1 d . . .
C18 C -0.2228(3) 0.5125(3) -0.0904(4) 0.0575(13) Uani 1 1 d . . .
C19 C -0.2331(3) 0.5371(4) -0.1822(4) 0.0699(16) Uani 1 1 d . . .
H19A H -0.2399 0.5895 -0.1867 0.105 Uiso 1 1 calc R . .
H19B H -0.2724 0.5128 -0.2225 0.105 Uiso 1 1 calc R . .
H19C H -0.1936 0.5246 -0.1956 0.105 Uiso 1 1 calc R . .
C20 C -0.2863(3) 0.5300(4) -0.0703(4) 0.0741(17) Uani 1 1 d . . .
H20A H -0.2802 0.5134 -0.0125 0.111 Uiso 1 1 calc R . .
H20B H -0.3249 0.5054 -0.1116 0.111 Uiso 1 1 calc R . .
H20C H -0.2941 0.5823 -0.0741 0.111 Uiso 1 1 calc R . .
C21 C -0.2068(3) 0.4313(4) -0.0820(5) 0.085(2) Uani 1 1 d . . .
H21A H -0.1666 0.4222 -0.0954 0.127 Uiso 1 1 calc R . .
H21B H -0.2444 0.4044 -0.1219 0.127 Uiso 1 1 calc R . .
H21C H -0.1991 0.4156 -0.0235 0.127 Uiso 1 1 calc R . .
N21 N 0.0542(2) 0.4924(3) 0.1887(3) 0.0511(10) Uani 1 1 d . . .
C22 C 0.0838(3) 0.4667(3) 0.2703(3) 0.0554(13) Uani 1 1 d . . .
H22 H 0.0952 0.5001 0.3162 0.066 Uiso 1 1 calc R . .
C23 C 0.0976(3) 0.3953(3) 0.2885(4) 0.0676(16) Uani 1 1 d . A .
H23 H 0.1171 0.3803 0.3463 0.081 Uiso 1 1 calc R . .
C25 C 0.0530(3) 0.3694(3) 0.1391(4) 0.0672(16) Uani 1 1 d . A .
H25 H 0.0419 0.3368 0.0924 0.081 Uiso 1 1 calc R . .
C26 C 0.0391(3) 0.4425(3) 0.1244(3) 0.0585(13) Uani 1 1 d . . .
H26 H 0.0181 0.4586 0.0672 0.070 Uiso 1 1 calc R . .
C24 C 0.0836(4) 0.3437(3) 0.2232(4) 0.079(2) Uani 1 1 d D . .
C27 C 0.1152(6) 0.2675(5) 0.2477(8) 0.071(3) Uani 0.575(12) 1 d PDU A 1
H27A H 0.1622 0.2689 0.2508 0.085 Uiso 0.575(12) 1 calc PR A 1
H27B H 0.1153 0.2543 0.3049 0.085 Uiso 0.575(12) 1 calc PR A 1
C28 C 0.0772(7) 0.2102(6) 0.1834(8) 0.084(4) Uani 0.575(12) 1 d PDU A 1
H28A H 0.0874 0.2162 0.1307 0.101 Uiso 0.575(12) 1 calc PR A 1
H28B H 0.0287 0.2183 0.1682 0.101 Uiso 0.575(12) 1 calc PR A 1
C29 C 0.0938(10) 0.1325(8) 0.2156(13) 0.114(6) Uani 0.575(12) 1 d PDU A 1
H29A H 0.1024 0.1324 0.2776 0.137 Uiso 0.575(12) 1 calc PR A 1
H29B H 0.1361 0.1188 0.2084 0.137 Uiso 0.575(12) 1 calc PR A 1
C30 C 0.0415(18) 0.0727(18) 0.174(2) 0.29(2) Uani 0.575(12) 1 d PDU A 1
H30A H 0.0397 0.0369 0.2167 0.344 Uiso 0.575(12) 1 calc PR A 1
H30B H -0.0035 0.0938 0.1455 0.344 Uiso 0.575(12) 1 calc PR A 1
C31 C 0.066(2) 0.038(2) 0.109(2) 0.266(19) Uani 0.575(12) 1 d PDU A 1
H31A H 0.0376 0.0530 0.0511 0.399 Uiso 0.575(12) 1 calc PR A 1
H31B H 0.0645 -0.0147 0.1133 0.399 Uiso 0.575(12) 1 calc PR A 1
H31C H 0.1123 0.0531 0.1196 0.399 Uiso 0.575(12) 1 calc PR A 1
C27A C 0.0729(10) 0.2619(7) 0.2353(12) 0.078(5) Uani 0.425(12) 1 d PDU A 2
H27C H 0.0783 0.2515 0.2953 0.094 Uiso 0.425(12) 1 calc PR A 2
H27D H 0.0276 0.2466 0.1977 0.094 Uiso 0.425(12) 1 calc PR A 2
C28A C 0.1261(10) 0.2229(8) 0.2113(14) 0.094(6) Uani 0.425(12) 1 d PDU A 2
H28C H 0.1708 0.2385 0.2505 0.113 Uiso 0.425(12) 1 calc PR A 2
H28D H 0.1218 0.2373 0.1527 0.113 Uiso 0.425(12) 1 calc PR A 2
C29A C 0.1215(10) 0.1391(8) 0.2151(14) 0.087(5) Uani 0.425(12) 1 d PDU A 2
H29C H 0.1657 0.1195 0.2200 0.104 Uiso 0.425(12) 1 calc PR A 2
H29D H 0.1148 0.1270 0.2689 0.104 Uiso 0.425(12) 1 calc PR A 2
C30A C 0.0681(11) 0.0968(9) 0.1423(13) 0.098(6) Uani 0.425(12) 1 d PDU A 2
H30C H 0.0234 0.1178 0.1324 0.117 Uiso 0.425(12) 1 calc PR A 2
H30D H 0.0774 0.1020 0.0890 0.117 Uiso 0.425(12) 1 calc PR A 2
C31A C 0.0674(13) 0.0166(10) 0.1640(18) 0.121(8) Uani 0.425(12) 1 d PDU A 2
H31D H 0.1067 -0.0072 0.1588 0.182 Uiso 0.425(12) 1 calc PR A 2
H31E H 0.0267 -0.0060 0.1244 0.182 Uiso 0.425(12) 1 calc PR A 2
H31F H 0.0686 0.0114 0.2226 0.182 Uiso 0.425(12) 1 calc PR A 2
O41 O 0.1098(15) 0.2069(16) 0.4457(15) 0.160(8) Uani 0.40(3) 1 d PDU B 1
C42 C 0.136(2) 0.1416(15) 0.480(2) 0.179(11) Uani 0.40(3) 1 d PDU B 1
H42A H 0.1679 0.1254 0.4537 0.215 Uiso 0.40(3) 1 calc PR B 1
H42B H 0.0990 0.1056 0.4652 0.215 Uiso 0.40(3) 1 calc PR B 1
C43 C 0.171(2) 0.1438(18) 0.577(2) 0.151(9) Uani 0.40(3) 1 d PDU B 1
H43A H 0.1393 0.1444 0.6079 0.181 Uiso 0.40(3) 1 calc PR B 1
H43B H 0.2040 0.1046 0.5989 0.181 Uiso 0.40(3) 1 calc PR B 1
C44 C 0.2027(17) 0.217(2) 0.575(2) 0.145(9) Uani 0.40(3) 1 d PDU B 1
H44A H 0.2070 0.2455 0.6272 0.174 Uiso 0.40(3) 1 calc PR B 1
H44B H 0.2475 0.2116 0.5717 0.174 Uiso 0.40(3) 1 calc PR B 1
C45 C 0.155(2) 0.2539(17) 0.496(2) 0.179(16) Uani 0.40(3) 1 d PDU B 1
H45A H 0.1315 0.2934 0.5135 0.215 Uiso 0.40(3) 1 calc PR B 1
H45B H 0.1810 0.2754 0.4638 0.215 Uiso 0.40(3) 1 calc PR B 1
O41A O 0.0869(10) 0.1998(11) 0.4768(17) 0.197(7) Uani 0.60(3) 1 d PDU B 2
C42A C 0.1245(12) 0.1415(13) 0.517(2) 0.175(9) Uani 0.60(3) 1 d PDU B 2
H42C H 0.1294 0.1086 0.4732 0.210 Uiso 0.60(3) 1 calc PR B 2
H42D H 0.0998 0.1149 0.5477 0.210 Uiso 0.60(3) 1 calc PR B 2
C43A C 0.1939(13) 0.1593(11) 0.5806(17) 0.147(7) Uani 0.60(3) 1 d PDU B 2
H43C H 0.2297 0.1449 0.5597 0.177 Uiso 0.60(3) 1 calc PR B 2
H43D H 0.2022 0.1379 0.6376 0.177 Uiso 0.60(3) 1 calc PR B 2
C44A C 0.1848(9) 0.2410(9) 0.5802(10) 0.106(5) Uani 0.60(3) 1 d PDU B 2
H44C H 0.1864 0.2575 0.6371 0.127 Uiso 0.60(3) 1 calc PR B 2
H44D H 0.2212 0.2652 0.5672 0.127 Uiso 0.60(3) 1 calc PR B 2
C45A C 0.1189(9) 0.2596(8) 0.5140(10) 0.100(5) Uani 0.60(3) 1 d PDU B 2
H45C H 0.0915 0.2862 0.5408 0.120 Uiso 0.60(3) 1 calc PR B 2
H45D H 0.1258 0.2914 0.4704 0.120 Uiso 0.60(3) 1 calc PR B 2
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'
F F 0.0171 0.0103 '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 0.0060 '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
N7 Pt1 C17 81.60(19) . .
N7 Pt1 N21 177.29(16) . .
C17 Pt1 N21 101.09(19) . .
N7 Pt1 N1 79.51(17) . .
C17 Pt1 N1 161.1(2) . .
N21 Pt1 N1 97.81(17) . .
C5 N1 N2 107.1(4) . .
C5 N1 Pt1 112.7(3) . .
N2 N1 Pt1 140.2(3) . .
C3 N2 N1 103.7(4) . .
N2 C3 N4 114.7(4) . .
N2 C3 C18 122.3(5) . .
N4 C3 C18 123.0(5) . .
C5 N4 C3 101.3(4) . .
N4 C5 N1 113.2(5) . .
N4 C5 C6 129.2(5) . .
N1 C5 C6 117.6(4) . .
N7 C6 C8 119.6(5) . .
N7 C6 C5 112.0(4) . .
C8 C6 C5 128.4(5) . .
C11 N7 C6 123.1(5) . .
C11 N7 Pt1 118.7(3) . .
C6 N7 Pt1 118.2(3) . .
C6 C8 C9 118.9(5) . .
C6 C8 H8 120.6 . .
C9 C8 H8 120.6 . .
C10 C9 C8 120.5(5) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C9 C10 C11 119.6(5) . .
C9 C10 H10 120.2 . .
C11 C10 H10 120.2 . .
N7 C11 C10 118.3(5) . .
N7 C11 C12 111.7(5) . .
C10 C11 C12 130.0(5) . .
C13 C12 C17 118.7(5) . .
C13 C12 C11 125.1(5) . .
C17 C12 C11 116.3(5) . .
F13 C13 C14 117.5(5) . .
F13 C13 C12 118.7(5) . .
C14 C13 C12 123.8(6) . .
C15 C14 C13 115.9(5) . .
C15 C14 H14 122.1 . .
C13 C14 H14 122.1 . .
C14 C15 F15 118.3(5) . .
C14 C15 C16 124.3(5) . .
F15 C15 C16 117.4(6) . .
C15 C16 C17 119.7(6) . .
C15 C16 H16 120.2 . .
C17 C16 H16 120.2 . .
C16 C17 C12 117.6(5) . .
C16 C17 Pt1 130.7(4) . .
C12 C17 Pt1 111.7(4) . .
C3 C18 C21 109.7(5) . .
C3 C18 C19 108.3(5) . .
C21 C18 C19 109.1(5) . .
C3 C18 C20 108.5(5) . .
C21 C18 C20 111.7(5) . .
C19 C18 C20 109.4(5) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C26 N21 C22 116.6(5) . .
C26 N21 Pt1 120.0(4) . .
C22 N21 Pt1 123.2(4) . .
C23 C22 N21 123.0(5) . .
C23 C22 H22 118.5 . .
N21 C22 H22 118.5 . .
C22 C23 C24 121.1(6) . .
C22 C23 H23 119.5 . .
C24 C23 H23 119.5 . .
C26 C25 C24 120.0(6) . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
N21 C26 C25 122.9(5) . .
N21 C26 H26 118.6 . .
C25 C26 H26 118.6 . .
C23 C24 C25 116.4(6) . .
C23 C24 C27 117.4(7) . .
C25 C24 C27 125.0(7) . .
C23 C24 C27A 124.1(9) . .
C25 C24 C27A 115.0(9) . .
C27 C24 C27A 32.2(6) . .
C28 C27 C24 111.8(9) . .
C28 C27 H27A 109.3 . .
C24 C27 H27A 109.3 . .
C28 C27 H27B 109.3 . .
C24 C27 H27B 109.3 . .
H27A C27 H27B 107.9 . .
C27 C28 C29 113.9(11) . .
C27 C28 H28A 108.8 . .
C29 C28 H28A 108.8 . .
C27 C28 H28B 108.8 . .
C29 C28 H28B 108.8 . .
H28A C28 H28B 107.7 . .
C28 C29 C30 118(2) . .
C28 C29 H29A 107.8 . .
C30 C29 H29A 107.8 . .
C28 C29 H29B 107.8 . .
C30 C29 H29B 107.8 . .
H29A C29 H29B 107.1 . .
C31 C30 C29 104(2) . .
C31 C30 H30A 110.9 . .
C29 C30 H30A 110.9 . .
C31 C30 H30B 110.9 . .
C29 C30 H30B 110.9 . .
H30A C30 H30B 108.9 . .
C28A C27A C24 105.5(12) . .
C28A C27A H27C 110.6 . .
C24 C27A H27C 110.6 . .
C28A C27A H27D 110.6 . .
C24 C27A H27D 110.6 . .
H27C C27A H27D 108.8 . .
C27A C28A C29A 113.4(14) . .
C27A C28A H28C 108.9 . .
C29A C28A H28C 108.9 . .
C27A C28A H28D 108.9 . .
C29A C28A H28D 108.9 . .
H28C C28A H28D 107.7 . .
C30A C29A C28A 120.6(16) . .
C30A C29A H29C 107.2 . .
C28A C29A H29C 107.2 . .
C30A C29A H29D 107.2 . .
C28A C29A H29D 107.2 . .
H29C C29A H29D 106.8 . .
C31A C30A C29A 111.7(15) . .
C31A C30A H30C 109.3 . .
C29A C30A H30C 109.3 . .
C31A C30A H30D 109.3 . .
C29A C30A H30D 109.3 . .
H30C C30A H30D 107.9 . .
C30A C31A H31D 109.5 . .
C30A C31A H31E 109.5 . .
H31D C31A H31E 109.5 . .
C30A C31A H31F 109.5 . .
H31D C31A H31F 109.5 . .
H31E C31A H31F 109.5 . .
C45 O41 C42 102.3(19) . .
O41 C42 C43 113(2) . .
O41 C42 H42A 108.9 . .
C43 C42 H42A 108.9 . .
O41 C42 H42B 108.9 . .
C43 C42 H42B 108.9 . .
H42A C42 H42B 107.8 . .
C44 C43 C42 93.3(19) . .
C44 C43 H43A 113.0 . .
C42 C43 H43A 113.0 . .
C44 C43 H43B 113.0 . .
C42 C43 H43B 113.0 . .
H43A C43 H43B 110.4 . .
C45 C44 C43 104.4(17) . .
C45 C44 H44A 110.9 . .
C43 C44 H44A 110.9 . .
C45 C44 H44B 110.9 . .
C43 C44 H44B 110.9 . .
H44A C44 H44B 108.9 . .
O41 C45 C44 111.7(17) . .
O41 C45 H45A 109.3 . .
C44 C45 H45A 109.3 . .
O41 C45 H45B 109.3 . .
C44 C45 H45B 109.3 . .
H45A C45 H45B 108.0 . .
C45A O41A C42A 108.0(16) . .
O41A C42A C43A 115.3(16) . .
O41A C42A H42C 108.4 . .
C43A C42A H42C 108.4 . .
O41A C42A H42D 108.4 . .
C43A C42A H42D 108.4 . .
H42C C42A H42D 107.5 . .
C42A C43A C44A 97.0(14) . .
C42A C43A H43C 112.4 . .
C44A C43A H43C 112.4 . .
C42A C43A H43D 112.4 . .
C44A C43A H43D 112.4 . .
H43C C43A H43D 109.9 . .
C45A C44A C43A 108.5(12) . .
C45A C44A H44C 110.0 . .
C43A C44A H44C 110.0 . .
C45A C44A H44D 110.0 . .
C43A C44A H44D 110.0 . .
H44C C44A H44D 108.4 . .
O41A C45A C44A 110.4(13) . .
O41A C45A H45C 109.6 . .
C44A C45A H45C 109.6 . .
O41A C45A H45D 109.6 . .
C44A C45A H45D 109.6 . .
H45C C45A H45D 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N7 1.975(4) .
Pt1 C17 2.008(5) .
Pt1 N21 2.031(5) .
Pt1 N1 2.068(4) .
N1 C5 1.342(7) .
N1 N2 1.368(6) .
N2 C3 1.345(6) .
C3 N4 1.354(7) .
C3 C18 1.515(7) .
N4 C5 1.337(6) .
C5 C6 1.453(7) .
C6 N7 1.362(6) .
C6 C8 1.374(7) .
N7 C11 1.344(7) .
C8 C9 1.386(8) .
C8 H8 0.9400 .
C9 C10 1.384(8) .
C9 H9 0.9400 .
C10 C11 1.395(8) .
C10 H10 0.9400 .
C11 C12 1.472(7) .
C12 C13 1.384(7) .
C12 C17 1.429(8) .
F13 C13 1.364(7) .
C13 C14 1.367(8) .
C14 C15 1.363(9) .
C14 H14 0.9400 .
F15 C15 1.367(6) .
C15 C16 1.378(8) .
C16 C17 1.389(7) .
C16 H16 0.9400 .
C18 C21 1.520(8) .
C18 C19 1.528(8) .
C18 C20 1.536(8) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 H19C 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20 H20C 0.9700 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 H21C 0.9700 .
N21 C26 1.354(7) .
N21 C22 1.356(6) .
C22 C23 1.350(8) .
C22 H22 0.9400 .
C23 C24 1.388(8) .
C23 H23 0.9400 .
C25 C26 1.373(8) .
C25 C24 1.394(8) .
C25 H25 0.9400 .
C26 H26 0.9400 .
C24 C27 1.539(10) .
C24 C27A 1.540(12) .
C27 C28 1.508(11) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C28 C29 1.517(13) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C29 C30 1.537(15) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 C31 1.499(15) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C31 H31C 0.9700 .
C27A C28A 1.506(14) .
C27A H27C 0.9800 .
C27A H27D 0.9800 .
C28A C29A 1.541(13) .
C28A H28C 0.9800 .
C28A H28D 0.9800 .
C29A C30A 1.537(14) .
C29A H29C 0.9800 .
C29A H29D 0.9800 .
C30A C31A 1.515(14) .
C30A H30C 0.9800 .
C30A H30D 0.9800 .
C31A H31D 0.9700 .
C31A H31E 0.9700 .
C31A H31F 0.9700 .
O41 C45 1.339(17) .
O41 C42 1.352(17) .
C42 C43 1.514(18) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C43 C44 1.512(17) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C44 C45 1.496(17) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
O41A C45A 1.320(15) .
O41A C42A 1.358(16) .
C42A C43A 1.507(16) .
C42A H42C 0.9800 .
C42A H42D 0.9800 .
C43A C44A 1.507(15) .
C43A H43C 0.9800 .
C43A H43D 0.9800 .
C44A C45A 1.477(14) .
C44A H44C 0.9800 .
C44A H44D 0.9800 .
C45A H45C 0.9800 .
C45A H45D 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N7 Pt1 N1 C5 -0.2(3) . . . .
C17 Pt1 N1 C5 -4.2(8) . . . .
N21 Pt1 N1 C5 179.4(3) . . . .
N7 Pt1 N1 N2 179.0(5) . . . .
C17 Pt1 N1 N2 175.0(5) . . . .
N21 Pt1 N1 N2 -1.4(5) . . . .
C5 N1 N2 C3 0.5(5) . . . .
Pt1 N1 N2 C3 -178.7(4) . . . .
N1 N2 C3 N4 -0.8(6) . . . .
N1 N2 C3 C18 178.6(5) . . . .
N2 C3 N4 C5 0.8(6) . . . .
C18 C3 N4 C5 -178.6(5) . . . .
C3 N4 C5 N1 -0.5(6) . . . .
C3 N4 C5 C6 179.7(5) . . . .
N2 N1 C5 N4 0.0(6) . . . .
Pt1 N1 C5 N4 179.5(3) . . . .
N2 N1 C5 C6 179.9(4) . . . .
Pt1 N1 C5 C6 -0.7(5) . . . .
N4 C5 C6 N7 -178.6(5) . . . .
N1 C5 C6 N7 1.6(6) . . . .
N4 C5 C6 C8 0.5(9) . . . .
N1 C5 C6 C8 -179.3(5) . . . .
C8 C6 N7 C11 1.1(7) . . . .
C5 C6 N7 C11 -179.7(4) . . . .
C8 C6 N7 Pt1 179.0(4) . . . .
C5 C6 N7 Pt1 -1.8(5) . . . .
C17 Pt1 N7 C11 -2.1(4) . . . .
N21 Pt1 N7 C11 171(3) . . . .
N1 Pt1 N7 C11 179.2(4) . . . .
C17 Pt1 N7 C6 179.9(4) . . . .
N21 Pt1 N7 C6 -7(4) . . . .
N1 Pt1 N7 C6 1.2(4) . . . .
N7 C6 C8 C9 -0.6(8) . . . .
C5 C6 C8 C9 -179.7(5) . . . .
C6 C8 C9 C10 0.5(9) . . . .
C8 C9 C10 C11 -0.8(9) . . . .
C6 N7 C11 C10 -1.3(7) . . . .
Pt1 N7 C11 C10 -179.2(4) . . . .
C6 N7 C11 C12 179.8(4) . . . .
Pt1 N7 C11 C12 1.9(6) . . . .
C9 C10 C11 N7 1.1(8) . . . .
C9 C10 C11 C12 179.7(6) . . . .
N7 C11 C12 C13 179.0(5) . . . .
C10 C11 C12 C13 0.4(9) . . . .
N7 C11 C12 C17 -0.4(7) . . . .
C10 C11 C12 C17 -179.1(5) . . . .
C17 C12 C13 F13 -178.9(5) . . . .
C11 C12 C13 F13 1.7(9) . . . .
C17 C12 C13 C14 0.6(9) . . . .
C11 C12 C13 C14 -178.8(6) . . . .
F13 C13 C14 C15 -180.0(5) . . . .
C12 C13 C14 C15 0.5(9) . . . .
C13 C14 C15 F15 179.3(5) . . . .
C13 C14 C15 C16 -0.5(10) . . . .
C14 C15 C16 C17 -0.6(10) . . . .
F15 C15 C16 C17 179.5(5) . . . .
C15 C16 C17 C12 1.7(8) . . . .
C15 C16 C17 Pt1 -179.5(4) . . . .
C13 C12 C17 C16 -1.7(8) . . . .
C11 C12 C17 C16 177.8(5) . . . .
C13 C12 C17 Pt1 179.3(4) . . . .
C11 C12 C17 Pt1 -1.2(6) . . . .
N7 Pt1 C17 C16 -177.1(5) . . . .
N21 Pt1 C17 C16 3.2(5) . . . .
N1 Pt1 C17 C16 -173.2(5) . . . .
N7 Pt1 C17 C12 1.7(4) . . . .
N21 Pt1 C17 C12 -178.0(4) . . . .
N1 Pt1 C17 C12 5.6(8) . . . .
N2 C3 C18 C21 -2.5(8) . . . .
N4 C3 C18 C21 177.0(5) . . . .
N2 C3 C18 C19 -121.5(6) . . . .
N4 C3 C18 C19 57.9(7) . . . .
N2 C3 C18 C20 119.8(6) . . . .
N4 C3 C18 C20 -60.8(7) . . . .
N7 Pt1 N21 C26 47(4) . . . .
C17 Pt1 N21 C26 -139.6(4) . . . .
N1 Pt1 N21 C26 39.3(4) . . . .
N7 Pt1 N21 C22 -127(3) . . . .
C17 Pt1 N21 C22 45.9(4) . . . .
N1 Pt1 N21 C22 -135.3(4) . . . .
C26 N21 C22 C23 -0.4(8) . . . .
Pt1 N21 C22 C23 174.3(5) . . . .
N21 C22 C23 C24 1.7(10) . . . .
C22 N21 C26 C25 -0.7(8) . . . .
Pt1 N21 C26 C25 -175.6(4) . . . .
C24 C25 C26 N21 0.6(10) . . . .
C22 C23 C24 C25 -1.7(11) . . . .
C22 C23 C24 C27 166.4(8) . . . .
C22 C23 C24 C27A -156.8(10) . . . .
C26 C25 C24 C23 0.7(10) . . . .
C26 C25 C24 C27 -166.4(8) . . . .
C26 C25 C24 C27A 158.0(8) . . . .
C23 C24 C27 C28 158.5(10) . . . .
C25 C24 C27 C28 -34.5(15) . . . .
C27A C24 C27 C28 47.1(14) . . . .
C24 C27 C28 C29 -164.5(13) . . . .
C27 C28 C29 C30 156.8(19) . . . .
C28 C29 C30 C31 98(3) . . . .
C23 C24 C27A C28A -120.8(14) . . . .
C25 C24 C27A C28A 83.8(16) . . . .
C27 C24 C27A C28A -32.8(13) . . . .
C24 C27A C28A C29A -177.2(15) . . . .
C27A C28A C29A C30A 78(3) . . . .
C28A C29A C30A C31A -174(2) . . . .
C45 O41 C42 C43 35(5) . . . .
O41 C42 C43 C44 -40(4) . . . .
C42 C43 C44 C45 28(4) . . . .
C42 O41 C45 C44 -12(5) . . . .
C43 C44 C45 O41 -12(5) . . . .
C45A O41A C42A C43A -9(4) . . . .
O41A C42A C43A C44A 9(3) . . . .
C42A C43A C44A C45A -6(3) . . . .
C42A O41A C45A C44A 4(3) . . . .
C43A C44A C45A O41A 2(3) . . . .
