#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:53:04 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293730 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/20/1572004.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_1572004
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         'C48 H52 N12 O4 Pt, 2(B F4)'
_chemical_formula_sum            'C48 H52 B2 F8 N12 O4 Pt'
_chemical_formula_weight         1229.72
_chemical_name_systematic        'Ethyl platinum 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                 103.529(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.4301(13)
_cell_length_b                   19.8030(14)
_cell_length_c                   11.2570(9)
_cell_measurement_reflns_used    5395
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7060
_cell_measurement_theta_min      2.0520
_cell_volume                     2477.3(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_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_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2930
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  71.00   1.00   45.00    --  -11.94  19.00  90.00   97
  2  ω    -15.00  30.00   1.00   45.00    --  -11.94 -99.00 -90.00   45
  3  ω    -15.00  57.00   1.00   45.00    --   14.91 -99.00 -30.00   72
  4  ω     37.00 105.00   1.00   45.00    --   14.91-178.00 -60.00   68
  5  ω    -14.00  92.00   1.00   45.00    --   14.91  38.00  90.00  106
  6  ω    -89.00  17.00   1.00   45.00    --  -11.94 -38.00  90.00  106
  7  ω    -52.00   3.00   1.00   45.00    --  -11.94  91.00  31.00   55
  8  ω    -15.00  30.00   1.00   45.00    --  -11.94 -99.00-180.00   45
  9  ω    -15.00  24.00   1.00   45.00    --   14.91 -99.00 120.00   39
 10  ω    -68.00  26.00   1.00   45.00    --   14.91 -19.00  90.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0281019000
_diffrn_orient_matrix_UB_12      0.0298633000
_diffrn_orient_matrix_UB_13      0.0143295000
_diffrn_orient_matrix_UB_21      -0.0572154000
_diffrn_orient_matrix_UB_22      -0.0136881000
_diffrn_orient_matrix_UB_23      -0.0278469000
_diffrn_orient_matrix_UB_31      -0.0038922000
_diffrn_orient_matrix_UB_32      -0.0142569000
_diffrn_orient_matrix_UB_33      0.0567209000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2077
_diffrn_reflns_av_unetI/netI     0.1094
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            37769
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         1.832
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.920
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_preparation
'Heating platinum complex with isoquinoline urea derivative in acetonitrile'
_exptl_crystal_recrystallization_method 'From DMF/ether'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.656
_refine_diff_density_min         -2.608
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4374
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0557P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1342
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2787
_reflns_number_total             4374
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02115k2.cif
_cod_data_source_block           pag22_s2618_sn994-2_auto
_cod_depositor_comments
'Adding full bibliography for 1572002--1572006.cif.'
_cod_database_code               1572004
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C48H52B2F8N12O4Pt
_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   0.971
_shelx_estimated_absorpt_t_min   0.868
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
N31 \\sim C32 \\sim C33 \\sim C38 \\sim C39 \\sim C40: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.2 within 2A
N1 \\sim C2 \\sim C3 \\sim C8 \\sim C9 \\sim C10: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
2. Rigid body (RIGU) restrains
 N31, C32, C33, C38, C39, C40
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C2, C3, C8, C9, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C45(H45A,H45B)
3.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)
3.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C46(H46A,H46B,H46C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.079
_oxdiff_exptl_absorpt_empirical_full_min 0.218
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
N1 N 0.5498(6) 0.4022(3) 0.4975(6) 0.0203(14) Uani 1 1 d . U . . .
Pt1 Pt 0.500000 0.500000 0.500000 0.01799(16) Uani 1 2 d S . P . .
C2 C 0.5059(7) 0.3579(4) 0.5610(7) 0.0187(16) Uani 1 1 d . U . . .
H2 H 0.453397 0.373708 0.609085 0.022 Uiso 1 1 calc R U . . .
C3 C 0.5313(8) 0.2876(4) 0.5629(8) 0.0225(17) Uani 1 1 d . U . . .
C4 C 0.4840(8) 0.2393(4) 0.6325(7) 0.022(2) Uani 1 1 d . . . . .
C5 C 0.5066(9) 0.1711(4) 0.6193(8) 0.030(2) Uani 1 1 d . . . . .
H5 H 0.471860 0.138213 0.661901 0.037 Uiso 1 1 calc R U . . .
C6 C 0.5809(9) 0.1511(4) 0.5428(8) 0.035(2) Uani 1 1 d . . . . .
H6 H 0.596828 0.104341 0.535993 0.042 Uiso 1 1 calc R U . . .
C7 C 0.6318(8) 0.1967(4) 0.4769(8) 0.032(2) Uani 1 1 d . . . . .
H7 H 0.683269 0.181679 0.427182 0.038 Uiso 1 1 calc R U . . .
C8 C 0.6063(7) 0.2653(4) 0.4845(7) 0.0216(17) Uani 1 1 d . U . . .
C9 C 0.6537(8) 0.3151(4) 0.4203(8) 0.0250(18) Uani 1 1 d . U . . .
H9 H 0.708051 0.302422 0.371918 0.030 Uiso 1 1 calc R U . . .
C10 C 0.6233(8) 0.3807(4) 0.4263(7) 0.0243(17) Uani 1 1 d . U . . .
H10 H 0.654230 0.412841 0.379028 0.029 Uiso 1 1 calc R U . . .
N11 N 0.4121(7) 0.2635(3) 0.7090(7) 0.0257(19) Uani 1 1 d . . . . .
H11 H 0.408(8) 0.302(4) 0.726(8) 0.031 Uiso 1 1 d . U . . .
C12 C 0.3474(8) 0.2259(4) 0.7791(8) 0.025(2) Uani 1 1 d . . . . .
O13 O 0.3497(6) 0.1642(3) 0.7823(5) 0.0294(15) Uani 1 1 d . . . . .
N14 N 0.2839(7) 0.2644(4) 0.8382(7) 0.0282(19) Uani 1 1 d . . . . .
H14 H 0.281(8) 0.311(4) 0.838(8) 0.034 Uiso 1 1 d . U . . .
C15 C 0.2093(8) 0.2326(4) 0.9129(8) 0.028(2) Uani 1 1 d . . . . .
H15A H 0.258304 0.199327 0.968828 0.034 Uiso 1 1 calc R U . . .
H15B H 0.141801 0.208157 0.858869 0.034 Uiso 1 1 calc R U . . .
C16 C 0.1603(9) 0.2836(5) 0.9858(8) 0.036(2) Uani 1 1 d . . . . .
H16A H 0.102396 0.312616 0.930638 0.054 Uiso 1 1 calc R U . . .
H16B H 0.226323 0.311335 1.032448 0.054 Uiso 1 1 calc R U . . .
H16C H 0.120063 0.260532 1.042125 0.054 Uiso 1 1 calc R U . . .
N31 N 0.3599(6) 0.4848(3) 0.3549(6) 0.0194(15) Uani 1 1 d . U . . .
C32 C 0.2544(7) 0.4632(4) 0.3790(7) 0.0172(16) Uani 1 1 d . U . . .
H32 H 0.249500 0.458227 0.461667 0.021 Uiso 1 1 calc R U . . .
C33 C 0.1526(8) 0.4480(4) 0.2853(7) 0.0204(16) Uani 1 1 d . U . . .
C34 C 0.0421(8) 0.4249(4) 0.3103(8) 0.025(2) Uani 1 1 d . . . . .
C35 C -0.0502(8) 0.4076(4) 0.2147(8) 0.029(2) Uani 1 1 d . . . . .
H35 H -0.124054 0.392122 0.229827 0.035 Uiso 1 1 calc R U . . .
C36 C -0.0372(8) 0.4123(4) 0.0966(8) 0.027(2) Uani 1 1 d . . . . .
H36 H -0.102837 0.399194 0.032119 0.033 Uiso 1 1 calc R U . . .
C37 C 0.0646(9) 0.4346(4) 0.0679(8) 0.031(2) Uani 1 1 d . . . . .
H37 H 0.070236 0.436514 -0.014925 0.037 Uiso 1 1 calc R U . . .
C38 C 0.1620(8) 0.4549(4) 0.1622(8) 0.0239(17) Uani 1 1 d . U . . .
C39 C 0.2728(8) 0.4793(4) 0.1419(8) 0.0247(18) Uani 1 1 d . U . . .
H39 H 0.281605 0.485436 0.060754 0.030 Uiso 1 1 calc R U . . .
C40 C 0.3660(8) 0.4937(4) 0.2376(7) 0.0224(16) Uani 1 1 d . U . . .
H40 H 0.438386 0.510680 0.221384 0.027 Uiso 1 1 calc R U . . .
N41 N 0.0343(7) 0.4196(4) 0.4347(7) 0.0274(18) Uani 1 1 d . . . . .
H41 H 0.079(8) 0.459(4) 0.488(7) 0.033 Uiso 1 1 d . U . . .
C42 C -0.0263(8) 0.3677(5) 0.4784(9) 0.036(3) Uani 1 1 d . . . . .
O43 O -0.0813(6) 0.3230(3) 0.4100(6) 0.0355(16) Uani 1 1 d . . . . .
N44 N -0.0180(8) 0.3715(5) 0.5994(8) 0.044(2) Uani 1 1 d . . . . .
H44 H 0.026(10) 0.401(5) 0.629(9) 0.052 Uiso 1 1 d . U . . .
C45 C -0.0627(9) 0.3164(5) 0.6658(8) 0.040(3) Uani 1 1 d . . . . .
H45A H -0.109742 0.284066 0.606294 0.048 Uiso 1 1 calc R U . . .
H45B H 0.006509 0.291912 0.716955 0.048 Uiso 1 1 calc R U . . .
C46 C -0.1390(10) 0.3433(5) 0.7440(9) 0.049(3) Uani 1 1 d . . . . .
H46A H -0.209846 0.365392 0.692849 0.074 Uiso 1 1 calc R U . . .
H46B H -0.093052 0.376089 0.801600 0.074 Uiso 1 1 calc R U . . .
H46C H -0.164896 0.306105 0.789337 0.074 Uiso 1 1 calc R U . . .
B51 B 0.2723(11) 0.4534(5) 0.7653(10) 0.032(3) Uani 1 1 d . . . . .
F52 F 0.3554(6) 0.4062(3) 0.7497(6) 0.063(2) Uani 1 1 d . . . . .
F53 F 0.3279(5) 0.5055(3) 0.8368(5) 0.0483(15) Uani 1 1 d . . . . .
F54 F 0.2132(6) 0.4793(3) 0.6512(5) 0.0509(16) Uani 1 1 d . . . . .
F55 F 0.1888(5) 0.4227(3) 0.8180(5) 0.0476(16) 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 3 5 0.1382
-2 -5 2 0.1035
1 -5 4 0.1442
-1 5 -4 0.0072
-5 3 3 0.0849
5 -3 -3 0.0010
-2 -5 1 0.0752
2 5 -1 0.0592
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
C2 N1 Pt1 119.4(5) . . ?
C2 N1 C10 118.9(7) . . ?
C10 N1 Pt1 121.6(5) . . ?
N1 Pt1 N1 180.0(3) 3_666 . ?
N1 Pt1 N31 88.9(3) 3_666 . ?
N1 Pt1 N31 91.1(3) . . ?
N1 Pt1 N31 91.1(3) 3_666 3_666 ?
N1 Pt1 N31 88.9(3) . 3_666 ?
N31 Pt1 N31 180.0 . 3_666 ?
N1 C2 H2 117.9 . . ?
N1 C2 C3 124.3(7) . . ?
C3 C2 H2 117.9 . . ?
C2 C3 C8 116.2(7) . . ?
C4 C3 C2 124.4(7) . . ?
C4 C3 C8 119.4(7) . . ?
C5 C4 C3 119.3(7) . . ?
C5 C4 N11 123.1(7) . . ?
N11 C4 C3 117.5(7) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(8) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.5(8) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 118.9(8) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 C3 120.0(7) . . ?
C7 C8 C9 122.7(7) . . ?
C9 C8 C3 117.3(7) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.9(7) . . ?
C10 C9 H9 119.5 . . ?
N1 C10 H10 118.9 . . ?
C9 C10 N1 122.3(7) . . ?
C9 C10 H10 118.9 . . ?
C4 N11 H11 123(6) . . ?
C4 N11 C12 128.3(7) . . ?
C12 N11 H11 108(6) . . ?
O13 C12 N11 122.2(8) . . ?
O13 C12 N14 124.6(7) . . ?
N14 C12 N11 113.2(7) . . ?
C12 N14 H14 126(5) . . ?
C12 N14 C15 119.7(7) . . ?
C15 N14 H14 114(5) . . ?
N14 C15 H15A 109.3 . . ?
N14 C15 H15B 109.3 . . ?
N14 C15 C16 111.5(7) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C32 N31 Pt1 117.0(5) . . ?
C40 N31 Pt1 124.0(6) . . ?
C40 N31 C32 119.0(7) . . ?
N31 C32 H32 118.9 . . ?
N31 C32 C33 122.1(7) . . ?
C33 C32 H32 118.9 . . ?
C32 C33 C34 122.2(7) . . ?
C32 C33 C38 118.2(7) . . ?
C38 C33 C34 119.6(8) . . ?
C35 C34 C33 118.7(8) . . ?
C35 C34 N41 122.8(8) . . ?
N41 C34 C33 118.5(8) . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.5(8) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 118.4 . . ?
C37 C36 C35 123.1(9) . . ?
C37 C36 H36 118.4 . . ?
C36 C37 H37 120.5 . . ?
C36 C37 C38 119.1(8) . . ?
C38 C37 H37 120.5 . . ?
C33 C38 C39 117.6(8) . . ?
C37 C38 C33 118.8(8) . . ?
C37 C38 C39 123.6(8) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.4(8) . . ?
C40 C39 H39 119.8 . . ?
N31 C40 C39 122.7(8) . . ?
N31 C40 H40 118.7 . . ?
C39 C40 H40 118.7 . . ?
C34 N41 H41 112(4) . . ?
C42 N41 C34 123.5(8) . . ?
C42 N41 H41 125(4) . . ?
O43 C42 N41 121.9(9) . . ?
O43 C42 N44 124.8(9) . . ?
N44 C42 N41 113.3(9) . . ?
C42 N44 H44 111(7) . . ?
C42 N44 C45 121.4(8) . . ?
C45 N44 H44 126(8) . . ?
N44 C45 H45A 109.4 . . ?
N44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 N44 111.0(8) . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
F52 B51 F54 109.4(8) . . ?
F52 B51 F55 108.9(8) . . ?
F53 B51 F52 110.4(10) . . ?
F53 B51 F54 108.7(8) . . ?
F53 B51 F55 110.7(8) . . ?
F55 B51 F54 108.8(9) . . ?
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
N1 Pt1 2.021(7) . ?
N1 C2 1.303(9) . ?
N1 C10 1.358(10) . ?
Pt1 N31 2.024(7) . ?
Pt1 N31 2.024(7) 3_666 ?
C2 H2 0.9500 . ?
C2 C3 1.423(11) . ?
C3 C4 1.421(11) . ?
C3 C8 1.435(11) . ?
C4 C5 1.389(11) . ?
C4 N11 1.407(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.396(11) . ?
C8 C9 1.404(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.351(11) . ?
C10 H10 0.9500 . ?
N11 H11 0.78(8) . ?
N11 C12 1.413(10) . ?
C12 O13 1.222(9) . ?
C12 N14 1.333(10) . ?
N14 H14 0.92(8) . ?
N14 C15 1.472(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.491(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N31 C32 1.366(9) . ?
N31 C40 1.350(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.408(11) . ?
C33 C34 1.432(11) . ?
C33 C38 1.421(11) . ?
C34 C35 1.362(12) . ?
C34 N41 1.428(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.375(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.353(12) . ?
C37 H37 0.9500 . ?
C37 C38 1.406(12) . ?
C38 C39 1.423(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.356(12) . ?
C40 H40 0.9500 . ?
N41 H41 1.05(9) . ?
N41 C42 1.390(11) . ?
C42 O43 1.243(11) . ?
C42 N44 1.345(12) . ?
N44 H44 0.80(10) . ?
N44 C45 1.478(12) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.476(12) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
B51 F52 1.372(11) . ?
B51 F53 1.370(12) . ?
B51 F54 1.402(13) . ?
B51 F55 1.377(11) . ?
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 F52 0.78(8) 2.19(8) 2.960(8) 167(9) . yes
N14 H14 F52 0.92(8) 2.38(8) 3.151(9) 141(7) . yes
N41 H41 F54 1.05(9) 2.13(9) 3.031(10) 142(7) . yes
N44 H44 F55 0.80(10) 2.51(10) 3.155(11) 139(10) . 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
N1 C2 C3 C4 179.6(8) . . . . ?
N1 C2 C3 C8 -2.9(13) . . . . ?
Pt1 N1 C2 C3 177.8(7) . . . . ?
Pt1 N1 C10 C9 -177.5(6) . . . . ?
Pt1 N31 C32 C33 -177.0(6) . . . . ?
Pt1 N31 C40 C39 175.9(6) . . . . ?
C2 N1 C10 C9 -1.0(13) . . . . ?
C2 C3 C4 C5 174.5(8) . . . . ?
C2 C3 C4 N11 -3.2(13) . . . . ?
C2 C3 C8 C7 -177.4(8) . . . . ?
C2 C3 C8 C9 4.2(12) . . . . ?
C3 C4 C5 C6 3.5(14) . . . . ?
C3 C4 N11 C12 174.5(9) . . . . ?
C3 C8 C9 C10 -4.2(13) . . . . ?
C4 C3 C8 C7 0.3(13) . . . . ?
C4 C3 C8 C9 -178.2(8) . . . . ?
C4 C5 C6 C7 -1.3(15) . . . . ?
C4 N11 C12 O13 1.6(15) . . . . ?
C4 N11 C12 N14 -177.5(9) . . . . ?
C5 C4 N11 C12 -3.1(15) . . . . ?
C5 C6 C7 C8 -1.4(15) . . . . ?
C6 C7 C8 C3 1.9(14) . . . . ?
C6 C7 C8 C9 -179.7(9) . . . . ?
C7 C8 C9 C10 177.4(9) . . . . ?
C8 C3 C4 C5 -3.0(13) . . . . ?
C8 C3 C4 N11 179.4(8) . . . . ?
C8 C9 C10 N1 2.6(13) . . . . ?
C10 N1 C2 C3 1.2(13) . . . . ?
N11 C4 C5 C6 -179.0(9) . . . . ?
N11 C12 N14 C15 178.5(8) . . . . ?
C12 N14 C15 C16 171.5(9) . . . . ?
O13 C12 N14 C15 -0.5(15) . . . . ?
N31 C32 C33 C34 179.7(7) . . . . ?
N31 C32 C33 C38 0.7(11) . . . . ?
C32 N31 C40 C39 -2.8(11) . . . . ?
C32 C33 C34 C35 -176.3(8) . . . . ?
C32 C33 C34 N41 2.2(12) . . . . ?
C32 C33 C38 C37 174.8(7) . . . . ?
C32 C33 C38 C39 -2.2(11) . . . . ?
C33 C34 C35 C36 -0.1(13) . . . . ?
C33 C34 N41 C42 -141.9(9) . . . . ?
C33 C38 C39 C40 1.3(12) . . . . ?
C34 C33 C38 C37 -4.2(12) . . . . ?
C34 C33 C38 C39 178.8(7) . . . . ?
C34 C35 C36 C37 -0.8(13) . . . . ?
C34 N41 C42 O43 -2.1(14) . . . . ?
C34 N41 C42 N44 177.6(8) . . . . ?
C35 C34 N41 C42 36.6(13) . . . . ?
C35 C36 C37 C38 -0.8(13) . . . . ?
C36 C37 C38 C33 3.3(12) . . . . ?
C36 C37 C38 C39 -179.9(8) . . . . ?
C37 C38 C39 C40 -175.5(8) . . . . ?
C38 C33 C34 C35 2.6(12) . . . . ?
C38 C33 C34 N41 -178.8(7) . . . . ?
C38 C39 C40 N31 1.2(12) . . . . ?
C40 N31 C32 C33 1.8(10) . . . . ?
N41 C34 C35 C36 -178.6(8) . . . . ?
N41 C42 N44 C45 -172.0(9) . . . . ?
C42 N44 C45 C46 -131.3(10) . . . . ?
O43 C42 N44 C45 7.7(16) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9976 3.0024 5.0043 0.1333 -0.2375 0.2372
-1.9988 -5.0015 1.9983 -0.0646 0.1272 0.1924
1.0005 -4.9963 4.0027 -0.1200 -0.1003 0.2944
-1.0005 4.9963 -4.0027 0.1200 0.1003 -0.2944
-5.0017 2.9924 2.9965 0.2729 0.1618 0.1468
5.0017 -2.9924 -2.9965 -0.2729 -0.1618 -0.1468
-1.9986 -5.0018 0.9977 -0.0789 0.1550 0.1357
1.9986 5.0018 -0.9977 0.0789 -0.1550 -0.1357
