#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:53:04 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293730 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/20/1572005.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_1572005
loop_
_publ_author_name
'Wang, Patrick'
'Fares, Mohamed'
'Eladwy, Radwa A.'
'Bhuyan, Deep J.'
'Wu, Xin'
'Lewis, William'
'Loeb, Stephen J.'
'Macreadie, Lauren K.'
'Gale, Philip A.'
_publ_section_title
;
 Platinum-based metal complexes as chloride transporters that trigger
 apoptosis.
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              11584
_journal_page_last               11593
_journal_paper_doi               10.1039/d4sc02115k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C64 H84 N12 O4 Pt, 2(B F4)'
_chemical_formula_sum            'C64 H84 B2 F8 N12 O4 Pt'
_chemical_formula_weight         1454.14
_chemical_name_systematic        'Hexyl complex'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-02-07
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-16 deposited with the CCDC.	2024-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.431(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.203(3)
_cell_length_b                   14.387(3)
_cell_length_c                   17.238(4)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      31.340
_cell_measurement_theta_min      2.358
_cell_volume                     3268.5(13)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            71595
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.845
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.226
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.4435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1457 before and 0.0765 after correction.
The Ratio of minimum to maximum transmission is 0.5942.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1488
_exptl_crystal_preparation       'Evaporation of acetonitrile'
_exptl_crystal_recrystallization_method
'From saturated solution of acetonitrile'
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.195
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0134P)²+4.3065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6348
_reflns_number_total             7499
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02115k2.cif
_cod_data_source_block           pag22_s2540_fr248
_cod_depositor_comments
'Adding full bibliography for 1572002--1572006.cif.'
_cod_original_cell_volume        3268.6(13)
_cod_database_code               1572005
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.671
_shelx_estimated_absorpt_t_min   0.239
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,
 H19B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B),
 C49(H49A,H49B)
1.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C32(H32), C35(H35),
 C36(H36), C37(H37), C39(H39), C40(H40)
1.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C50(H50A,H50B,H50C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.500000 0.000000 0.000000 0.01192(4) Uani 1 2 d S . P . .
N1 N 0.43505(14) -0.03639(13) 0.09873(11) 0.0134(4) Uani 1 1 d . . . . .
C2 C 0.48065(17) -0.01557(14) 0.16735(13) 0.0143(4) Uani 1 1 d . . . . .
H2 H 0.543857 0.016084 0.168339 0.017 Uiso 1 1 calc R U . . .
C3 C 0.44009(17) -0.03803(15) 0.23857(13) 0.0142(4) Uani 1 1 d . . . . .
C4 C 0.49053(18) -0.01651(15) 0.31270(14) 0.0160(5) Uani 1 1 d . . . . .
C5 C 0.44292(18) -0.04028(17) 0.37915(14) 0.0186(5) Uani 1 1 d . . . . .
H5 H 0.474590 -0.025903 0.428626 0.022 Uiso 1 1 calc R U . . .
C6 C 0.34830(19) -0.08542(17) 0.37460(14) 0.0208(5) Uani 1 1 d . . . . .
H6 H 0.317843 -0.101422 0.421336 0.025 Uiso 1 1 calc R U . . .
C7 C 0.29893(18) -0.10693(17) 0.30525(14) 0.0200(5) Uani 1 1 d . . . . .
H7 H 0.235089 -0.137538 0.303774 0.024 Uiso 1 1 calc R U . . .
C8 C 0.34372(17) -0.08323(15) 0.23569(14) 0.0158(4) Uani 1 1 d . . . . .
C9 C 0.29721(17) -0.10363(16) 0.16169(14) 0.0172(5) Uani 1 1 d . . . . .
H9 H 0.232803 -0.133269 0.157935 0.021 Uiso 1 1 calc R U . . .
C10 C 0.34341(17) -0.08140(15) 0.09587(13) 0.0161(5) Uani 1 1 d . . . . .
H10 H 0.311546 -0.097394 0.046816 0.019 Uiso 1 1 calc R U . . .
N11 N 0.58559(16) 0.02672(16) 0.31398(12) 0.0203(4) Uani 1 1 d . . . . .
H11 H 0.616(2) 0.029(2) 0.2727(18) 0.024 Uiso 1 1 d . U . . .
C12 C 0.63373(18) 0.07330(17) 0.37644(14) 0.0197(5) Uani 1 1 d . . . . .
O13 O 0.60213(14) 0.07429(15) 0.44159(10) 0.0310(4) Uani 1 1 d . . . . .
N14 N 0.71891(17) 0.11885(16) 0.35858(13) 0.0248(5) Uani 1 1 d . . . . .
H14 H 0.735(2) 0.120(2) 0.3133(18) 0.030 Uiso 1 1 d . U . . .
C15 C 0.77692(19) 0.17239(18) 0.41736(15) 0.0244(5) Uani 1 1 d . . . . .
H15A H 0.729227 0.205059 0.450176 0.029 Uiso 1 1 calc R U . . .
H15B H 0.816794 0.220144 0.391246 0.029 Uiso 1 1 calc R U . . .
C16 C 0.84855(19) 0.11383(17) 0.46912(15) 0.0215(5) Uani 1 1 d . . . . .
H16A H 0.901187 0.086783 0.437335 0.026 Uiso 1 1 calc R U . . .
H16B H 0.810092 0.061873 0.490883 0.026 Uiso 1 1 calc R U . . .
C17 C 0.90003(19) 0.16940(17) 0.53568(15) 0.0220(5) Uani 1 1 d . . . . .
H17A H 0.939474 0.220711 0.513931 0.026 Uiso 1 1 calc R U . . .
H17B H 0.847404 0.197301 0.566986 0.026 Uiso 1 1 calc R U . . .
C18 C 0.9705(2) 0.11003(18) 0.58826(16) 0.0271(6) Uani 1 1 d . . . . .
H18A H 0.929258 0.064088 0.615216 0.033 Uiso 1 1 calc R U . . .
H18B H 1.016545 0.075115 0.555558 0.033 Uiso 1 1 calc R U . . .
C19 C 1.0341(3) 0.1644(2) 0.64871(18) 0.0393(7) Uani 1 1 d . . . . .
H19A H 0.988652 0.194555 0.684814 0.047 Uiso 1 1 calc R U . . .
H19B H 1.071102 0.214098 0.622449 0.047 Uiso 1 1 calc R U . . .
C20 C 1.1101(3) 0.1038(3) 0.6951(2) 0.0616(11) Uani 1 1 d . . . . .
H20A H 1.157202 0.075822 0.659947 0.092 Uiso 1 1 calc R U . . .
H20B H 1.073989 0.054557 0.721371 0.092 Uiso 1 1 calc R U . . .
H20C H 1.148221 0.141901 0.733900 0.092 Uiso 1 1 calc R U . . .
N31 N 0.58497(14) -0.11682(13) 0.00778(11) 0.0141(4) Uani 1 1 d . . . . .
C32 C 0.68039(17) -0.11168(16) 0.03643(13) 0.0144(4) Uani 1 1 d . . . . .
H32 H 0.708140 -0.052229 0.048866 0.017 Uiso 1 1 calc R U . . .
C33 C 0.74230(17) -0.19072(16) 0.04917(13) 0.0159(4) Uani 1 1 d . . . . .
C34 C 0.84467(18) -0.18433(16) 0.08214(14) 0.0187(5) Uani 1 1 d . . . . .
C35 C 0.89941(19) -0.26525(18) 0.09383(16) 0.0245(5) Uani 1 1 d . . . . .
H35 H 0.966790 -0.262740 0.116389 0.029 Uiso 1 1 calc R U . . .
C36 C 0.8560(2) -0.35146(17) 0.07253(17) 0.0282(6) Uani 1 1 d . . . . .
H36 H 0.895592 -0.406105 0.080737 0.034 Uiso 1 1 calc R U . . .
C37 C 0.7593(2) -0.35993(17) 0.04053(16) 0.0258(6) Uani 1 1 d . . . . .
H37 H 0.732377 -0.419230 0.026499 0.031 Uiso 1 1 calc R U . . .
C38 C 0.70026(18) -0.27899(16) 0.02872(14) 0.0192(5) Uani 1 1 d . . . . .
C39 C 0.59888(19) -0.28115(16) -0.00296(15) 0.0225(5) Uani 1 1 d . . . . .
H39 H 0.568780 -0.338932 -0.017810 0.027 Uiso 1 1 calc R U . . .
C40 C 0.54410(19) -0.20160(17) -0.01239(14) 0.0199(5) Uani 1 1 d . . . . .
H40 H 0.476019 -0.204821 -0.033409 0.024 Uiso 1 1 calc R U . . .
N41 N 0.88336(16) -0.09663(15) 0.10060(14) 0.0228(5) Uani 1 1 d . . . . .
H41 H 0.847(2) -0.055(2) 0.1075(18) 0.027 Uiso 1 1 d . U . . .
C42 C 0.98451(18) -0.06882(18) 0.10045(15) 0.0227(5) Uani 1 1 d . . . . .
O43 O 1.05407(14) -0.12353(13) 0.09430(13) 0.0323(5) Uani 1 1 d . . . . .
N44 N 0.99614(17) 0.02413(16) 0.10655(15) 0.0278(5) Uani 1 1 d . . . . .
H44 H 0.943(2) 0.059(2) 0.1034(18) 0.033 Uiso 1 1 d . U . . .
C45 C 1.09423(19) 0.06893(19) 0.10110(16) 0.0262(6) Uani 1 1 d . . . . .
H45A H 1.085500 0.124548 0.067544 0.031 Uiso 1 1 calc R U . . .
H45B H 1.140314 0.025655 0.075778 0.031 Uiso 1 1 calc R U . . .
C46 C 1.14362(18) 0.09822(17) 0.17941(15) 0.0219(5) Uani 1 1 d . . . . .
H46A H 1.155676 0.042606 0.212500 0.026 Uiso 1 1 calc R U . . .
H46B H 1.097222 0.140130 0.205849 0.026 Uiso 1 1 calc R U . . .
C47 C 1.24438(19) 0.14805(17) 0.16942(15) 0.0220(5) Uani 1 1 d . . . . .
H47A H 1.288812 0.106688 0.140593 0.026 Uiso 1 1 calc R U . . .
H47B H 1.231120 0.204363 0.137410 0.026 Uiso 1 1 calc R U . . .
C48 C 1.30046(19) 0.17642(18) 0.24513(15) 0.0225(5) Uani 1 1 d . . . . .
H48A H 1.310537 0.120914 0.278648 0.027 Uiso 1 1 calc R U . . .
H48B H 1.258300 0.221205 0.272563 0.027 Uiso 1 1 calc R U . . .
C49 C 1.4036(2) 0.22059(18) 0.23282(15) 0.0249(5) Uani 1 1 d . . . . .
H49A H 1.444355 0.177186 0.202850 0.030 Uiso 1 1 calc R U . . .
H49B H 1.393221 0.278049 0.201749 0.030 Uiso 1 1 calc R U . . .
C50 C 1.4618(2) 0.24406(19) 0.30854(16) 0.0288(6) Uani 1 1 d . . . . .
H50A H 1.531115 0.262461 0.298070 0.043 Uiso 1 1 calc R U . . .
H50B H 1.463900 0.189498 0.342629 0.043 Uiso 1 1 calc R U . . .
H50C H 1.428042 0.295437 0.333977 0.043 Uiso 1 1 calc R U . . .
B61 B 0.7379(2) 0.1175(2) 0.14740(17) 0.0250(6) Uani 1 1 d . . . . .
F62 F 0.72446(12) 0.03378(12) 0.18410(10) 0.0325(4) Uani 1 1 d . . . . .
F63 F 0.80234(15) 0.17286(13) 0.19807(11) 0.0459(5) Uani 1 1 d . . . . .
F64 F 0.64839(14) 0.16110(13) 0.13272(12) 0.0484(5) Uani 1 1 d . . . . .
F65 F 0.78704(13) 0.10135(12) 0.08026(9) 0.0344(4) 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 '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'
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
N1 Pt1 N1 180.0 . 3_655 ?
N1 Pt1 N31 89.46(7) 3_655 3_655 ?
N1 Pt1 N31 89.46(7) . . ?
N1 Pt1 N31 90.54(7) 3_655 . ?
N1 Pt1 N31 90.54(7) . 3_655 ?
N31 Pt1 N31 180.00(6) . 3_655 ?
C2 N1 Pt1 119.93(15) . . ?
C2 N1 C10 119.37(19) . . ?
C10 N1 Pt1 120.70(15) . . ?
N1 C2 H2 118.3 . . ?
N1 C2 C3 123.3(2) . . ?
C3 C2 H2 118.3 . . ?
C2 C3 C4 123.1(2) . . ?
C2 C3 C8 117.4(2) . . ?
C8 C3 C4 119.6(2) . . ?
C5 C4 C3 118.3(2) . . ?
C5 C4 N11 123.3(2) . . ?
N11 C4 C3 118.5(2) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.0(2) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.2(2) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 C3 119.9(2) . . ?
C7 C8 C9 122.4(2) . . ?
C9 C8 C3 117.7(2) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(2) . . ?
C10 C9 H9 119.6 . . ?
N1 C10 H10 119.3 . . ?
C9 C10 N1 121.4(2) . . ?
C9 C10 H10 119.3 . . ?
C4 N11 H11 119(2) . . ?
C12 N11 C4 126.5(2) . . ?
C12 N11 H11 115(2) . . ?
O13 C12 N11 123.5(2) . . ?
O13 C12 N14 122.5(2) . . ?
N14 C12 N11 113.9(2) . . ?
C12 N14 H14 119(2) . . ?
C12 N14 C15 120.6(2) . . ?
C15 N14 H14 120(2) . . ?
N14 C15 H15A 108.9 . . ?
N14 C15 H15B 108.9 . . ?
N14 C15 C16 113.6(2) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C15 C16 C17 112.7(2) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 C16 112.5(2) . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 C17 114.4(2) . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C18 C19 C20 112.7(3) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C32 N31 Pt1 119.28(15) . . ?
C32 N31 C40 119.6(2) . . ?
C40 N31 Pt1 121.00(16) . . ?
N31 C32 H32 118.6 . . ?
N31 C32 C33 122.8(2) . . ?
C33 C32 H32 118.6 . . ?
C32 C33 C34 122.2(2) . . ?
C32 C33 C38 117.9(2) . . ?
C38 C33 C34 119.9(2) . . ?
C35 C34 C33 118.4(2) . . ?
C35 C34 N41 123.4(2) . . ?
N41 C34 C33 118.2(2) . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.3(2) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 118.6 . . ?
C37 C36 C35 122.7(2) . . ?
C37 C36 H36 118.6 . . ?
C36 C37 H37 120.6 . . ?
C36 C37 C38 118.7(2) . . ?
C38 C37 H37 120.6 . . ?
C37 C38 C33 119.9(2) . . ?
C37 C38 C39 122.7(2) . . ?
C39 C38 C33 117.5(2) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.8(2) . . ?
C40 C39 H39 119.6 . . ?
N31 C40 H40 119.3 . . ?
C39 C40 N31 121.4(2) . . ?
C39 C40 H40 119.3 . . ?
C34 N41 H41 121(2) . . ?
C34 N41 C42 126.8(2) . . ?
C42 N41 H41 112(2) . . ?
O43 C42 N41 122.8(2) . . ?
O43 C42 N44 124.3(2) . . ?
N44 C42 N41 112.9(2) . . ?
C42 N44 H44 119(2) . . ?
C42 N44 C45 122.1(2) . . ?
C45 N44 H44 118(2) . . ?
N44 C45 H45A 108.8 . . ?
N44 C45 H45B 108.8 . . ?
N44 C45 C46 113.6(2) . . ?
H45A C45 H45B 107.7 . . ?
C46 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
C45 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
C45 C46 C47 111.0(2) . . ?
H46A C46 H46B 108.0 . . ?
C47 C46 H46A 109.4 . . ?
C47 C46 H46B 109.4 . . ?
C46 C47 H47A 108.7 . . ?
C46 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C48 C47 C46 114.3(2) . . ?
C48 C47 H47A 108.7 . . ?
C48 C47 H47B 108.7 . . ?
C47 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
C47 C48 C49 112.7(2) . . ?
H48A C48 H48B 107.8 . . ?
C49 C48 H48A 109.1 . . ?
C49 C48 H48B 109.1 . . ?
C48 C49 H49A 109.1 . . ?
C48 C49 H49B 109.1 . . ?
H49A C49 H49B 107.8 . . ?
C50 C49 C48 112.6(2) . . ?
C50 C49 H49A 109.1 . . ?
C50 C49 H49B 109.1 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F62 B61 F63 107.2(2) . . ?
F62 B61 F65 108.5(2) . . ?
F64 B61 F62 111.0(2) . . ?
F64 B61 F63 109.8(2) . . ?
F64 B61 F65 111.8(2) . . ?
F65 B61 F63 108.3(2) . . ?
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 N1 2.0201(19) . ?
Pt1 N1 2.0201(19) 3_655 ?
Pt1 N31 2.0208(19) 3_655 ?
Pt1 N31 2.0207(19) . ?
N1 C2 1.329(3) . ?
N1 C10 1.371(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.406(3) . ?
C3 C4 1.439(3) . ?
C3 C8 1.427(3) . ?
C4 C5 1.382(3) . ?
C4 N11 1.400(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.406(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.363(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.410(3) . ?
C8 C9 1.413(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.358(3) . ?
C10 H10 0.9500 . ?
N11 H11 0.84(3) . ?
N11 C12 1.389(3) . ?
C12 O13 1.221(3) . ?
C12 N14 1.353(3) . ?
N14 H14 0.82(3) . ?
N14 C15 1.454(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.516(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.525(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.522(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.516(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.521(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N31 C32 1.327(3) . ?
N31 C40 1.370(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.410(3) . ?
C33 C34 1.437(3) . ?
C33 C38 1.422(3) . ?
C34 C35 1.379(3) . ?
C34 N41 1.391(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.406(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.365(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.410(3) . ?
C38 C39 1.415(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.358(3) . ?
C40 H40 0.9500 . ?
N41 H41 0.79(3) . ?
N41 C42 1.394(3) . ?
C42 O43 1.219(3) . ?
C42 N44 1.349(3) . ?
N44 H44 0.86(3) . ?
N44 C45 1.455(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.523(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.530(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.517(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.529(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.513(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
B61 F62 1.377(3) . ?
B61 F63 1.426(4) . ?
B61 F64 1.348(3) . ?
B61 F65 1.380(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N11 H11 F62 0.84(3) 2.16(3) 2.979(3) 167(3) . yes
N14 H14 F63 0.82(3) 2.35(3) 3.136(3) 160(3) . yes
N41 H41 F65 0.79(3) 2.42(3) 3.131(3) 152(3) . yes
N44 H44 F65 0.86(3) 2.16(3) 2.985(3) 160(3) . yes
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
_geom_torsion_publ_flag
Pt1 N1 C2 C3 179.64(16) . . . . ?
Pt1 N1 C10 C9 -177.83(17) . . . . ?
Pt1 N31 C32 C33 175.15(16) . . . . ?
Pt1 N31 C40 C39 -176.00(19) . . . . ?
N1 C2 C3 C4 179.1(2) . . . . ?
N1 C2 C3 C8 -1.7(3) . . . . ?
C2 N1 C10 C9 1.3(3) . . . . ?
C2 C3 C4 C5 178.8(2) . . . . ?
C2 C3 C4 N11 -1.7(3) . . . . ?
C2 C3 C8 C7 -179.6(2) . . . . ?
C2 C3 C8 C9 1.2(3) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C3 C4 N11 C12 162.6(2) . . . . ?
C3 C8 C9 C10 0.5(3) . . . . ?
C4 C3 C8 C7 -0.4(3) . . . . ?
C4 C3 C8 C9 -179.6(2) . . . . ?
C4 C5 C6 C7 -0.6(4) . . . . ?
C4 N11 C12 O13 7.5(4) . . . . ?
C4 N11 C12 N14 -171.8(2) . . . . ?
C5 C4 N11 C12 -17.9(4) . . . . ?
C5 C6 C7 C8 -0.1(4) . . . . ?
C6 C7 C8 C3 0.6(3) . . . . ?
C6 C7 C8 C9 179.8(2) . . . . ?
C7 C8 C9 C10 -178.7(2) . . . . ?
C8 C3 C4 C5 -0.3(3) . . . . ?
C8 C3 C4 N11 179.2(2) . . . . ?
C8 C9 C10 N1 -1.8(3) . . . . ?
C10 N1 C2 C3 0.5(3) . . . . ?
N11 C4 C5 C6 -178.6(2) . . . . ?
N11 C12 N14 C15 178.8(2) . . . . ?
C12 N14 C15 C16 82.1(3) . . . . ?
O13 C12 N14 C15 -0.4(4) . . . . ?
N14 C15 C16 C17 -173.8(2) . . . . ?
C15 C16 C17 C18 179.1(2) . . . . ?
C16 C17 C18 C19 172.2(2) . . . . ?
C17 C18 C19 C20 -174.8(3) . . . . ?
N31 C32 C33 C34 -178.3(2) . . . . ?
N31 C32 C33 C38 1.3(3) . . . . ?
C32 N31 C40 C39 0.7(3) . . . . ?
C32 C33 C34 C35 178.9(2) . . . . ?
C32 C33 C34 N41 -1.1(3) . . . . ?
C32 C33 C38 C37 -179.9(2) . . . . ?
C32 C33 C38 C39 -0.1(3) . . . . ?
C33 C34 C35 C36 1.1(4) . . . . ?
C33 C34 N41 C42 -150.2(2) . . . . ?
C33 C38 C39 C40 -0.7(4) . . . . ?
C34 C33 C38 C37 -0.3(3) . . . . ?
C34 C33 C38 C39 179.5(2) . . . . ?
C34 C35 C36 C37 -0.6(4) . . . . ?
C34 N41 C42 O43 -10.8(4) . . . . ?
C34 N41 C42 N44 168.2(2) . . . . ?
C35 C34 N41 C42 29.8(4) . . . . ?
C35 C36 C37 C38 -0.4(4) . . . . ?
C36 C37 C38 C33 0.8(4) . . . . ?
C36 C37 C38 C39 -179.0(3) . . . . ?
C37 C38 C39 C40 179.1(2) . . . . ?
C38 C33 C34 C35 -0.7(3) . . . . ?
C38 C33 C34 N41 179.3(2) . . . . ?
C38 C39 C40 N31 0.5(4) . . . . ?
C40 N31 C32 C33 -1.6(3) . . . . ?
N41 C34 C35 C36 -178.9(2) . . . . ?
N41 C42 N44 C45 -174.8(2) . . . . ?
C42 N44 C45 C46 -102.7(3) . . . . ?
O43 C42 N44 C45 4.2(4) . . . . ?
N44 C45 C46 C47 -177.9(2) . . . . ?
C45 C46 C47 C48 -177.9(2) . . . . ?
C46 C47 C48 C49 176.5(2) . . . . ?
C47 C48 C49 C50 -176.9(2) . . . . ?
