#------------------------------------------------------------------------------
#$Date: 2021-01-23 00:14:48 +0200 (Sat, 23 Jan 2021) $
#$Revision: 261146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/84/4518415.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_4518415
loop_
_publ_author_name
'He, Ru'
'Xu, Zhengtao'
'Valandro, Silvano'
'Arman, Hadi D.'
'Xue, Jiangeng'
'Schanze, Kirk S.'
_publ_section_title
;
 High-Purity and Saturated Deep-Blue Luminescence from trans-NHC
 Platinum(II) Butadiyne Complexes: Properties and Organic Light Emitting
 Diode Application.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.0c21193
_journal_year                    2021
_chemical_formula_moiety         'C44 H62 N4 Pt Si2'
_chemical_formula_sum            'C44 H62 N4 Pt Si2'
_chemical_formula_weight         898.24
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-02-19
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_cell_angle_alpha                90
_cell_angle_beta                 115.013(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.9772(7)
_cell_length_b                   7.2344(2)
_cell_length_c                   19.3786(7)
_cell_measurement_reflns_used    13956
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      29.0380
_cell_measurement_theta_min      2.9950
_cell_volume                     2283.90(17)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      98(2)
_diffrn_detector                 'CCD plate'
_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    -97.00  33.00   1.00   15.00    --   -7.60 -17.00 -71.00  130
  2  ω    -48.00  82.00   1.00   15.00    --   -7.60  17.00  97.00  130
  3  ω    -32.00  82.00   1.00   15.00    --   -7.60  38.00  90.00  114
  4  ω    -97.00  17.00   1.00   15.00    --   -7.60 -38.00 120.00  114
  5  ω    -37.00  49.00   1.00   15.00    --   -7.60  57.00-180.00   86
  6  ω    -37.00  82.00   1.00   15.00    --   -7.60  57.00 -90.00  119
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0167948000
_diffrn_orient_matrix_UB_12      -0.0219336000
_diffrn_orient_matrix_UB_13      -0.0393723000
_diffrn_orient_matrix_UB_21      -0.0396887000
_diffrn_orient_matrix_UB_22      -0.0052120000
_diffrn_orient_matrix_UB_23      -0.0006858000
_diffrn_orient_matrix_UB_31      -0.0060590000
_diffrn_orient_matrix_UB_32      0.0954135000
_diffrn_orient_matrix_UB_33      -0.0090711000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41638
_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         25.492
_diffrn_reflns_theta_min         2.319
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.156
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.1
_refine_diff_density_max         5.835
_refine_diff_density_min         -1.889
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0470
_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)+(0.0695P)²+9.1939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1235
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3686
_reflns_number_total             4239
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c21193_si_002.cif
_cod_data_source_block           cd1772
_cod_original_cell_volume        2283.90(16)
_cod_database_code               4518415
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         Pt1Si2N4H62C44
_chemical_oxdiff_usercomment     BiPtDyTMS
_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   0.743
_shelx_estimated_absorpt_t_min   0.313
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C15(H15A,H15B), C16(H16A,H16B), C21(H21A,
 H21B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C4(H4), C5(H5)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C18(H18A,H18B,H18C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.660
_oxdiff_exptl_absorpt_empirical_full_min 0.722
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 0.5000 0.5000 0.5000 0.01363(13) Uani 1 2 d S . P . .
Si1 Si 0.89388(10) 0.6017(2) 0.86022(9) 0.0275(4) Uani 1 1 d . . . . .
N2 N 0.5155(3) 0.1449(6) 0.5890(2) 0.0157(9) Uani 1 1 d . . . . .
N1 N 0.4115(3) 0.3054(6) 0.5834(2) 0.0174(9) Uani 1 1 d . . . . .
C1 C 0.4738(3) 0.3058(7) 0.5617(3) 0.0160(11) Uani 1 1 d . . . . .
C8 C 0.6025(3) 0.5583(8) 0.5914(3) 0.0162(11) Uani 1 1 d . . . . .
C19 C 0.5890(3) 0.0845(7) 0.5804(3) 0.0171(11) Uani 1 1 d . . . . .
H19A H 0.5950 0.1600 0.5404 0.021 Uiso 1 1 calc R U . . .
H19B H 0.5818 -0.0458 0.5633 0.021 Uiso 1 1 calc R U . . .
C7 C 0.4786(4) 0.0398(8) 0.6269(3) 0.0167(11) Uani 1 1 d . . . . .
C2 C 0.4125(3) 0.1460(7) 0.6238(3) 0.0171(11) Uani 1 1 d . . . . .
C20 C 0.6670(3) 0.1007(8) 0.6535(3) 0.0213(12) Uani 1 1 d . . . . .
H20A H 0.6716 0.2280 0.6737 0.026 Uiso 1 1 calc R U . . .
H20B H 0.6639 0.0148 0.6920 0.026 Uiso 1 1 calc R U . . .
C10 C 0.7368(3) 0.6057(7) 0.7137(3) 0.0179(11) Uani 1 1 d . . . . .
C9 C 0.6650(4) 0.5877(8) 0.6479(3) 0.0207(12) Uani 1 1 d . . . . .
C6 C 0.4978(3) -0.1284(8) 0.6638(3) 0.0197(12) Uani 1 1 d . . . . .
H6 H 0.5431 -0.2001 0.6660 0.024 Uiso 1 1 calc R U . . .
C15 C 0.3470(4) 0.4477(9) 0.5619(4) 0.0243(13) Uani 1 1 d . . . . .
H15A H 0.3649 0.5584 0.5430 0.029 Uiso 1 1 calc R U . . .
H15B H 0.3391 0.4845 0.6076 0.029 Uiso 1 1 calc R U . . .
C3 C 0.3624(3) 0.0876(8) 0.6585(3) 0.0207(12) Uani 1 1 d . . . . .
H3 H 0.3177 0.1600 0.6572 0.025 Uiso 1 1 calc R U . . .
C16 C 0.2660(4) 0.3802(9) 0.5011(3) 0.0283(14) Uani 1 1 d . . . . .
H16A H 0.2754 0.3299 0.4580 0.034 Uiso 1 1 calc R U . . .
H16B H 0.2453 0.2782 0.5223 0.034 Uiso 1 1 calc R U . . .
C11 C 0.7997(4) 0.6137(8) 0.7718(3) 0.0244(13) Uani 1 1 d . . . . .
C4 C 0.3821(4) -0.0835(9) 0.6954(3) 0.0251(13) Uani 1 1 d . . . . .
H4 H 0.3496 -0.1299 0.7195 0.030 Uiso 1 1 calc R U . . .
C5 C 0.4477(4) -0.1869(8) 0.6974(3) 0.0221(12) Uani 1 1 d . . . . .
H5 H 0.4588 -0.3027 0.7230 0.026 Uiso 1 1 calc R U . . .
C21 C 0.7425(4) 0.0567(10) 0.6407(4) 0.0327(15) Uani 1 1 d . . . . .
H21A H 0.7417 0.1317 0.5977 0.039 Uiso 1 1 calc R U . . .
H21B H 0.7411 -0.0753 0.6267 0.039 Uiso 1 1 calc R U . . .
C22 C 0.8217(4) 0.0952(10) 0.7112(5) 0.0450(18) Uani 1 1 d . . . . .
H22A H 0.8689 0.0627 0.7007 0.068 Uiso 1 1 calc R U . . .
H22B H 0.8228 0.0211 0.7539 0.068 Uiso 1 1 calc R U . . .
H22C H 0.8244 0.2267 0.7242 0.068 Uiso 1 1 calc R U . . .
C17 C 0.2012(5) 0.5293(12) 0.4718(7) 0.057(3) Uani 1 1 d . . . . .
H17A H 0.2232 0.6354 0.4539 0.069 Uiso 1 1 calc R U . . .
H17B H 0.1886 0.5731 0.5140 0.069 Uiso 1 1 calc R U . . .
C13 C 0.9797(5) 0.5370(13) 0.8356(5) 0.051(2) Uani 1 1 d . . . . .
H13A H 0.9706 0.4118 0.8143 0.076 Uiso 1 1 calc R U . . .
H13B H 1.0315 0.5408 0.8815 0.076 Uiso 1 1 calc R U . . .
H13C H 0.9822 0.6242 0.7979 0.076 Uiso 1 1 calc R U . . .
C12 C 0.9135(4) 0.8301(10) 0.9090(4) 0.0433(18) Uani 1 1 d . . . . .
H12A H 0.9248 0.9222 0.8775 0.065 Uiso 1 1 calc R U . . .
H12B H 0.9609 0.8204 0.9585 0.065 Uiso 1 1 calc R U . . .
H12C H 0.8651 0.8678 0.9165 0.065 Uiso 1 1 calc R U . . .
C14 C 0.8768(5) 0.4212(13) 0.9213(4) 0.0489(19) Uani 1 1 d . . . . .
H14A H 0.8307 0.4580 0.9327 0.073 Uiso 1 1 calc R U . . .
H14B H 0.9264 0.4084 0.9690 0.073 Uiso 1 1 calc R U . . .
H14C H 0.8643 0.3027 0.8943 0.073 Uiso 1 1 calc R U . . .
C18 C 0.1224(6) 0.4625(16) 0.4068(6) 0.078(4) Uani 1 1 d . . . . .
H18A H 0.1338 0.4274 0.3633 0.116 Uiso 1 1 calc R U . . .
H18B H 0.0815 0.5619 0.3915 0.116 Uiso 1 1 calc R U . . .
H18C H 0.1011 0.3553 0.4236 0.116 Uiso 1 1 calc R U . . .
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
C1 Pt1 C1 180.0 3_666 . ?
C8 Pt1 C1 88.9(2) 3_666 3_666 ?
C8 Pt1 C1 88.9(2) . . ?
C8 Pt1 C1 91.1(2) . 3_666 ?
C8 Pt1 C1 91.1(2) 3_666 . ?
C8 Pt1 C8 180.0(4) 3_666 . ?
C11 Si1 C13 108.1(3) . . ?
C11 Si1 C12 109.6(3) . . ?
C11 Si1 C14 106.9(3) . . ?
C13 Si1 C12 110.8(4) . . ?
C13 Si1 C14 111.3(4) . . ?
C12 Si1 C14 110.2(4) . . ?
C1 N2 C19 125.8(4) . . ?
C1 N2 C7 111.1(4) . . ?
C7 N2 C19 123.1(4) . . ?
C1 N1 C2 111.2(4) . . ?
C1 N1 C15 124.6(4) . . ?
C2 N1 C15 124.0(5) . . ?
N2 C1 Pt1 126.4(4) . . ?
N1 C1 Pt1 127.9(4) . . ?
N1 C1 N2 105.7(4) . . ?
C9 C8 Pt1 177.8(5) . . ?
N2 C19 H19A 109.0 . . ?
N2 C19 H19B 109.0 . . ?
N2 C19 C20 113.1(4) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C2 C7 N2 105.2(5) . . ?
C6 C7 N2 132.7(5) . . ?
C6 C7 C2 122.2(5) . . ?
N1 C2 C7 106.9(5) . . ?
N1 C2 C3 131.7(5) . . ?
C7 C2 C3 121.5(5) . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 C19 111.7(5) . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C11 C10 C9 177.3(6) . . ?
C8 C9 C10 175.2(6) . . ?
C7 C6 H6 121.9 . . ?
C7 C6 C5 116.3(5) . . ?
C5 C6 H6 121.9 . . ?
N1 C15 H15A 109.2 . . ?
N1 C15 H15B 109.2 . . ?
N1 C15 C16 112.1(5) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C2 C3 H3 122.0 . . ?
C4 C3 C2 116.0(5) . . ?
C4 C3 H3 122.0 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 C15 113.4(6) . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C10 C11 Si1 174.5(5) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.5(5) . . ?
C5 C4 H4 119.3 . . ?
C6 C5 H5 118.7 . . ?
C4 C5 C6 122.6(5) . . ?
C4 C5 H5 118.7 . . ?
C20 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C20 C21 C22 112.2(6) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C16 C17 C18 112.6(8) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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 C1 2.026(5) . ?
Pt1 C1 2.026(5) 3_666 ?
Pt1 C8 1.988(6) . ?
Pt1 C8 1.988(5) 3_666 ?
Si1 C11 1.833(6) . ?
Si1 C13 1.857(8) . ?
Si1 C12 1.861(7) . ?
Si1 C14 1.874(8) . ?
N2 C1 1.364(7) . ?
N2 C19 1.466(7) . ?
N2 C7 1.405(7) . ?
N1 C1 1.351(7) . ?
N1 C2 1.389(7) . ?
N1 C15 1.474(7) . ?
C8 C9 1.209(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.519(7) . ?
C7 C2 1.394(8) . ?
C7 C6 1.379(8) . ?
C2 C3 1.398(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.513(8) . ?
C10 C9 1.385(8) . ?
C10 C11 1.213(8) . ?
C6 H6 0.9500 . ?
C6 C5 1.384(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.515(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.511(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(9) . ?
C5 H5 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.525(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.523(15) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
_geom_torsion_publ_flag
N2 C19 C20 C21 -174.0(5) . . . . ?
N2 C7 C2 N1 1.3(6) . . . . ?
N2 C7 C2 C3 -177.7(5) . . . . ?
N2 C7 C6 C5 177.9(5) . . . . ?
N1 C2 C3 C4 -179.6(5) . . . . ?
N1 C15 C16 C17 -173.7(6) . . . . ?
C1 N2 C19 C20 105.9(5) . . . . ?
C1 N2 C7 C2 -1.5(6) . . . . ?
C1 N2 C7 C6 -179.4(6) . . . . ?
C1 N1 C2 C7 -0.7(6) . . . . ?
C1 N1 C2 C3 178.2(5) . . . . ?
C1 N1 C15 C16 104.9(6) . . . . ?
C19 N2 C1 Pt1 1.9(7) . . . . ?
C19 N2 C1 N1 -179.2(4) . . . . ?
C19 N2 C7 C2 178.8(4) . . . . ?
C19 N2 C7 C6 0.9(9) . . . . ?
C19 C20 C21 C22 173.0(5) . . . . ?
C7 N2 C1 Pt1 -177.8(4) . . . . ?
C7 N2 C1 N1 1.1(5) . . . . ?
C7 N2 C19 C20 -74.4(6) . . . . ?
C7 C2 C3 C4 -0.8(8) . . . . ?
C7 C6 C5 C4 -0.6(8) . . . . ?
C2 N1 C1 Pt1 178.6(4) . . . . ?
C2 N1 C1 N2 -0.3(5) . . . . ?
C2 N1 C15 C16 -70.1(6) . . . . ?
C2 C7 C6 C5 0.3(8) . . . . ?
C2 C3 C4 C5 0.5(9) . . . . ?
C6 C7 C2 N1 179.5(5) . . . . ?
C6 C7 C2 C3 0.5(8) . . . . ?
C15 N1 C1 Pt1 3.1(7) . . . . ?
C15 N1 C1 N2 -175.8(5) . . . . ?
C15 N1 C2 C7 174.9(5) . . . . ?
C15 N1 C2 C3 -6.2(9) . . . . ?
C15 C16 C17 C18 175.8(7) . . . . ?
C3 C4 C5 C6 0.2(9) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.254 -0.064 0.168 14.7 0.1 ?
2 0.254 0.564 0.668 14.7 0.1 ?
3 0.746 0.064 0.832 14.7 0.0 ?
4 0.746 0.436 0.332 14.7 0.0 ?
