#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/80/1558097.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_1558097
loop_
_publ_author_name
'Luo, Qing'
'Li, Lin'
'Ma, Huili'
'Lv, Chunyan'
'Jiang, Xueyan'
'Gu, Xinggui'
'An, Zhongfu'
'Zou, Bo'
'Zhang, Cheng'
'Zhang, Yujian'
_publ_section_title
;
 Deep-red fluorescence from isolated dimers: a highly bright excimer and
 imaging in vivo
;
_journal_issue                   23
_journal_name_full               'Chemical Science'
_journal_page_first              6020
_journal_page_last               6025
_journal_paper_doi               10.1039/D0SC01873B
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C45 H31 N5 S'
_chemical_formula_sum            'C45 H31 N5 S'
_chemical_formula_weight         673.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-07-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-03 deposited with the CCDC.	2020-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                87.227(2)
_cell_angle_beta                 84.360(2)
_cell_angle_gamma                86.871(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8139(2)
_cell_length_b                   9.9797(2)
_cell_length_c                   21.6351(7)
_cell_measurement_reflns_used    5970
_cell_measurement_temperature    99.9(8)
_cell_measurement_theta_max      73.2520
_cell_measurement_theta_min      4.4780
_cell_volume                     1674.87(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(8)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00 -12.00   0.50    0.50    --    0.00 -38.00  60.00  140
  2  ω    -78.00  13.00   0.50    0.50    --    0.00 -19.00-180.00  182
  3  ω    -14.00  56.00   0.50    0.50    --    0.00  72.00  30.00  140
  4  ω    -89.00 -39.00   0.50    0.50    --    0.00 -38.00 150.00  100
  5  ω     63.00  89.00   0.50    0.50    --    0.00  72.00  30.00   52
  6  ω   -110.00 -35.00   0.50    1.05    --  -98.80  72.00-120.00  150
  7  ω   -111.00 -11.00   0.50    1.05    --  -98.80  19.00   0.00  200
  8  ω   -109.00 -16.00   0.50    1.05    --  -98.80  72.00 120.00  186
  9  ω   -108.00 -55.00   0.50    1.05    --  -98.80  72.00 -90.00  106
 10  ω   -112.00 -10.00   0.50    1.05    --  -98.80  57.00 120.00  204
 11  ω   -112.00 -10.00   0.50    1.05    --  -98.80  72.00   0.00  204
 12  ω   -110.00 -20.00   0.50    1.05    --  -98.80  72.00  30.00  180
 13  ω   -109.00 -17.00   0.50    1.05    --  -98.80  19.00 -90.00  184
 14  ω    -63.00 -36.00   0.50    1.05    --  -98.80  72.00 150.00   54
 15  ω    -97.00 -72.00   0.50    1.05    --  -98.80  72.00 150.00   50
 16  ω   -104.00 -20.00   0.50    1.05    --  -98.80  72.00-150.00  168
 17  ω    -84.00 -57.00   0.50    1.05    --  -98.80  72.00 -30.00   54
 18  ω    -87.00 -60.00   0.50    1.05    --  -98.80  72.00  60.00   54
 19  ω   -112.00 -15.00   0.50    1.05    --  -98.80  72.00 -60.00  194
 20  ω    -94.00 -61.00   0.50    1.05    --  -98.80  72.00-180.00   66
 21  ω   -178.00 -15.00   0.50    1.05    --  -98.80   0.00 -30.00  326
;
_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      0.1714375000
_diffrn_orient_matrix_UB_12      -0.0498475000
_diffrn_orient_matrix_UB_13      -0.0347725000
_diffrn_orient_matrix_UB_21      0.0577488000
_diffrn_orient_matrix_UB_22      -0.0642191000
_diffrn_orient_matrix_UB_23      0.0612357000
_diffrn_orient_matrix_UB_31      -0.0813800000
_diffrn_orient_matrix_UB_32      -0.1316712000
_diffrn_orient_matrix_UB_33      -0.0130582000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15169
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         4.110
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0713
_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)+(0.0613P)²+4.5960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.1886
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5324
_reflns_number_total             5862
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc01873b2.cif
_cod_data_source_block           bbzta_tpa
_cod_depositor_comments
;Adding full bibliography for 1558097.cif.

 Adding full bibliography for 1558097.cif.
;
_cod_database_code               1558097
_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.
;
_reflns_odcompleteness_completeness 98.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C009(H009), C00C(H00C), C00E(H00E), C00F(H00F), C00G(H00G),
 C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00O(H00O),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Z(H00Z), C010(H010), C011(H011), C013(H013), C014(H014),
 C016(H016), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D),
 C01F(H01F)
;
_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 1.294
_oxdiff_exptl_absorpt_empirical_full_min 0.870
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
S001 S 0.18781(12) 0.00832(10) 0.55629(4) 0.0328(3) Uani 1 1 d . . . . .
N002 N 0.0251(4) 0.0565(3) 0.19350(13) 0.0230(6) Uani 1 1 d . . . . .
N003 N 0.9958(4) 0.4298(3) 0.80815(13) 0.0237(6) Uani 1 1 d . . . . .
N004 N 0.3372(4) 0.1029(3) 0.57248(14) 0.0306(7) Uani 1 1 d . . . . .
N005 N 0.1917(4) 0.0368(3) 0.48244(14) 0.0300(7) Uani 1 1 d . . . . .
N006 N 0.9940(5) 0.3417(4) 0.47701(16) 0.0393(8) Uani 1 1 d . . . . .
C007 C 0.2684(4) 0.1497(3) 0.35140(15) 0.0219(7) Uani 1 1 d . . . . .
C008 C 0.2810(4) 0.0836(3) 0.12196(16) 0.0233(7) Uani 1 1 d . . . . .
H008 H 0.347691 0.051862 0.153381 0.028 Uiso 1 1 calc R . . . .
C009 C 0.2130(4) 0.0206(3) 0.34493(15) 0.0227(7) Uani 1 1 d . . . . .
H009 H 0.227941 -0.045006 0.376218 0.027 Uiso 1 1 calc R . . . .
C00A C -0.1350(4) -0.0063(3) 0.20287(15) 0.0220(7) Uani 1 1 d . . . . .
C00B C 0.1013(4) 0.0956(3) 0.13377(15) 0.0220(7) Uani 1 1 d . . . . .
C00C C 0.8610(4) 0.4971(3) 0.90967(16) 0.0234(7) Uani 1 1 d . . . . .
H00C H 0.909027 0.580423 0.903011 0.028 Uiso 1 1 calc R . . . .
C00D C 0.1098(4) 0.0865(3) 0.24608(15) 0.0216(7) Uani 1 1 d . . . . .
C00E C 0.1659(4) 0.2151(3) 0.25187(15) 0.0231(7) Uani 1 1 d . . . . .
H00E H 0.150905 0.280733 0.220608 0.028 Uiso 1 1 calc R . . . .
C00F C 0.7105(4) 0.3869(3) 0.68493(16) 0.0243(7) Uani 1 1 d . . . . .
H00F H 0.593088 0.392325 0.680522 0.029 Uiso 1 1 calc R . . . .
C00G C 0.8131(4) 0.2779(3) 0.87421(16) 0.0229(7) Uani 1 1 d . . . . .
H00G H 0.829942 0.213982 0.844036 0.027 Uiso 1 1 calc R . . . .
C00H C 0.7656(4) 0.4089(3) 0.74176(16) 0.0223(7) Uani 1 1 d . . . . .
H00H H 0.685155 0.428685 0.775083 0.027 Uiso 1 1 calc R . . . .
C00I C 0.8270(4) 0.3563(3) 0.63331(15) 0.0232(7) Uani 1 1 d . . . . .
C00J C 0.1367(4) -0.0113(3) 0.29315(15) 0.0220(7) Uani 1 1 d . . . . .
H00J H 0.102949 -0.098214 0.289467 0.026 Uiso 1 1 calc R . . . .
C00K C 0.2437(4) 0.2457(3) 0.30368(16) 0.0247(7) Uani 1 1 d . . . . .
H00K H 0.280288 0.331996 0.306805 0.030 Uiso 1 1 calc R . . . .
C00L C -0.1945(4) -0.0791(3) 0.15656(16) 0.0242(7) Uani 1 1 d . . . . .
H00L H -0.129187 -0.087192 0.118484 0.029 Uiso 1 1 calc R . . . .
C00M C 1.2478(4) 0.4634(3) 0.86260(16) 0.0245(7) Uani 1 1 d . . . . .
H00M H 1.213297 0.395676 0.891428 0.029 Uiso 1 1 calc R . . . .
C00N C 0.9420(4) 0.4020(3) 0.75022(16) 0.0227(7) Uani 1 1 d . . . . .
C00O C -0.2345(4) 0.0017(4) 0.25980(16) 0.0252(7) Uani 1 1 d . . . . .
H00O H -0.197101 0.050671 0.290943 0.030 Uiso 1 1 calc R . . . .
C00P C 0.7663(5) 0.3287(3) 0.57314(16) 0.0256(7) Uani 1 1 d . . . . .
C00Q C 1.1512(4) 0.4961(3) 0.81263(15) 0.0223(7) Uani 1 1 d . . . . .
C00R C 0.6870(4) 0.3448(3) 0.97507(16) 0.0247(7) Uani 1 1 d . . . . .
H00R H 0.620283 0.325898 1.012136 0.030 Uiso 1 1 calc R . . . .
C00S C 0.7627(4) 0.4679(4) 0.96443(16) 0.0255(7) Uani 1 1 d . . . . .
H00S H 0.746447 0.531380 0.994820 0.031 Uiso 1 1 calc R . . . .
C00T C 1.2066(4) 0.5963(3) 0.76927(16) 0.0258(7) Uani 1 1 d . . . . .
H00T H 1.145101 0.618055 0.735181 0.031 Uiso 1 1 calc R . . . .
C00U C 0.3597(5) 0.1187(3) 0.06357(16) 0.0259(7) Uani 1 1 d . . . . .
H00U H 0.479102 0.111624 0.056212 0.031 Uiso 1 1 calc R . . . .
C00V C 0.0041(5) 0.1465(3) 0.08614(16) 0.0252(7) Uani 1 1 d . . . . .
H00V H -0.114835 0.158570 0.093685 0.030 Uiso 1 1 calc R . . . .
C00W C 0.2614(5) 0.1645(4) 0.01611(16) 0.0287(8) Uani 1 1 d . . . . .
H00W H 0.314133 0.185310 -0.023349 0.034 Uiso 1 1 calc R . . . .
C00X C 1.0034(5) 0.3499(3) 0.64214(16) 0.0253(7) Uani 1 1 d . . . . .
H00X H 1.084087 0.331775 0.608667 0.030 Uiso 1 1 calc R . . . .
C00Y C 0.3554(4) 0.1849(3) 0.40564(16) 0.0249(7) Uani 1 1 d . . . . .
C00Z C 1.3938(5) 0.5302(4) 0.86982(17) 0.0274(8) Uani 1 1 d . . . . .
H00Z H 1.456855 0.507385 0.903418 0.033 Uiso 1 1 calc R . . . .
C010 C -0.3506(5) -0.1393(4) 0.16726(17) 0.0262(7) Uani 1 1 d . . . . .
H010 H -0.390856 -0.185192 0.135642 0.031 Uiso 1 1 calc R . . . .
C011 C 1.0591(4) 0.3698(4) 0.69940(16) 0.0256(7) Uani 1 1 d . . . . .
H011 H 1.176202 0.361795 0.704251 0.031 Uiso 1 1 calc R . . . .
C012 C 0.8889(4) 0.4017(3) 0.86394(16) 0.0236(7) Uani 1 1 d . . . . .
C013 C -0.3886(4) -0.0623(4) 0.27074(17) 0.0276(8) Uani 1 1 d . . . . .
H013 H -0.451841 -0.058155 0.309384 0.033 Uiso 1 1 calc R . . . .
C014 C 0.7130(4) 0.2505(3) 0.92932(16) 0.0257(7) Uani 1 1 d . . . . .
H014 H 0.662486 0.168094 0.935844 0.031 Uiso 1 1 calc R . . . .
C015 C 0.5275(5) 0.2602(4) 0.51176(17) 0.0295(8) Uani 1 1 d . . . . .
C016 C 1.3531(5) 0.6634(4) 0.77692(17) 0.0282(8) Uani 1 1 d . . . . .
H016 H 1.388886 0.730758 0.748058 0.034 Uiso 1 1 calc R . . . .
C017 C 0.3964(5) 0.1640(4) 0.51804(16) 0.0270(8) Uani 1 1 d . . . . .
C018 C 0.3130(5) 0.1257(4) 0.46654(16) 0.0262(7) Uani 1 1 d . . . . .
C019 C 0.0842(5) 0.1790(4) 0.02788(16) 0.0288(8) Uani 1 1 d . . . . .
H019 H 0.018293 0.210933 -0.003722 0.035 Uiso 1 1 calc R . . . .
C01A C -0.4482(5) -0.1325(4) 0.22407(17) 0.0285(8) Uani 1 1 d . . . . .
H01A H -0.552210 -0.174373 0.230866 0.034 Uiso 1 1 calc R . . . .
C01B C 0.4797(5) 0.2784(4) 0.40151(17) 0.0300(8) Uani 1 1 d . . . . .
H01B H 0.510442 0.319470 0.362819 0.036 Uiso 1 1 calc R . . . .
C01C C 1.4470(5) 0.6311(4) 0.82729(17) 0.0295(8) Uani 1 1 d . . . . .
H01C H 1.544810 0.676892 0.832402 0.035 Uiso 1 1 calc R . . . .
C01D C 0.6056(5) 0.2906(4) 0.56734(17) 0.0298(8) Uani 1 1 d . . . . .
H01D H 0.534697 0.282621 0.604308 0.036 Uiso 1 1 calc R . . . .
C01E C 0.8911(5) 0.3374(4) 0.51873(17) 0.0300(8) Uani 1 1 d . . . . .
C01F C 0.5629(5) 0.3153(4) 0.45251(17) 0.0316(8) Uani 1 1 d . . . . .
H01F H 0.645306 0.379658 0.445944 0.038 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
N005 S001 N004 100.80(16) . . ?
C00A N002 C00D 119.2(3) . . ?
C00B N002 C00A 122.6(3) . . ?
C00B N002 C00D 118.2(3) . . ?
C00N N003 C00Q 121.3(3) . . ?
C00N N003 C012 120.4(3) . . ?
C012 N003 C00Q 118.1(3) . . ?
C017 N004 S001 106.0(2) . . ?
C018 N005 S001 106.8(2) . . ?
C009 C007 C00Y 122.2(3) . . ?
C00K C007 C009 117.8(3) . . ?
C00K C007 C00Y 120.0(3) . . ?
C00U C008 C00B 120.3(3) . . ?
C00J C009 C007 121.3(3) . . ?
C00L C00A N002 121.5(3) . . ?
C00O C00A N002 120.0(3) . . ?
C00O C00A C00L 118.5(3) . . ?
C008 C00B N002 118.8(3) . . ?
C00V C00B N002 122.5(3) . . ?
C00V C00B C008 118.7(3) . . ?
C00S C00C C012 120.1(3) . . ?
C00E C00D N002 120.3(3) . . ?
C00E C00D C00J 118.7(3) . . ?
C00J C00D N002 121.0(3) . . ?
C00K C00E C00D 120.5(3) . . ?
C00H C00F C00I 121.6(3) . . ?
C014 C00G C012 120.0(3) . . ?
C00F C00H C00N 120.9(3) . . ?
C00F C00I C00P 121.2(3) . . ?
C00F C00I C00X 117.1(3) . . ?
C00X C00I C00P 121.7(3) . . ?
C009 C00J C00D 120.3(3) . . ?
C00E C00K C007 121.3(3) . . ?
C010 C00L C00A 120.0(3) . . ?
C00Z C00M C00Q 120.9(3) . . ?
N003 C00N C00H 119.9(3) . . ?
C011 C00N N003 122.1(3) . . ?
C011 C00N C00H 118.0(3) . . ?
C013 C00O C00A 121.1(3) . . ?
C01D C00P C00I 123.1(3) . . ?
C01D C00P C01E 120.0(3) . . ?
C01E C00P C00I 116.9(3) . . ?
C00M C00Q N003 119.5(3) . . ?
C00T C00Q N003 121.7(3) . . ?
C00T C00Q C00M 118.8(3) . . ?
C00S C00R C014 118.9(3) . . ?
C00C C00S C00R 121.0(3) . . ?
C016 C00T C00Q 120.1(3) . . ?
C008 C00U C00W 120.3(3) . . ?
C019 C00V C00B 120.3(3) . . ?
C019 C00W C00U 119.6(3) . . ?
C011 C00X C00I 121.4(3) . . ?
C018 C00Y C007 122.0(3) . . ?
C01B C00Y C007 122.5(3) . . ?
C01B C00Y C018 115.4(3) . . ?
C00M C00Z C01C 120.3(3) . . ?
C00L C010 C01A 121.3(3) . . ?
C00X C011 C00N 120.9(3) . . ?
C00C C012 N003 120.3(3) . . ?
C00G C012 N003 120.5(3) . . ?
C00G C012 C00C 119.2(3) . . ?
C01A C013 C00O 120.0(3) . . ?
C00G C014 C00R 120.7(3) . . ?
C017 C015 C01D 117.7(3) . . ?
C01F C015 C017 115.0(3) . . ?
C01F C015 C01D 127.3(3) . . ?
C00T C016 C01C 120.6(3) . . ?
N004 C017 C015 124.4(3) . . ?
N004 C017 C018 113.3(3) . . ?
C018 C017 C015 122.4(3) . . ?
N005 C018 C00Y 126.3(3) . . ?
N005 C018 C017 113.1(3) . . ?
C017 C018 C00Y 120.6(3) . . ?
C00V C019 C00W 120.7(3) . . ?
C010 C01A C013 119.1(3) . . ?
C00Y C01B C01F 123.8(3) . . ?
C00Z C01C C016 119.5(3) . . ?
C00P C01D C015 129.4(4) . . ?
N006 C01E C00P 177.5(4) . . ?
C015 C01F C01B 122.8(3) . . ?
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
S001 N004 1.615(3) . ?
S001 N005 1.607(3) . ?
N002 C00A 1.422(4) . ?
N002 C00B 1.415(4) . ?
N002 C00D 1.423(4) . ?
N003 C00N 1.405(4) . ?
N003 C00Q 1.428(4) . ?
N003 C012 1.424(4) . ?
N004 C017 1.352(5) . ?
N005 C018 1.342(5) . ?
N006 C01E 1.149(5) . ?
C007 C009 1.399(5) . ?
C007 C00K 1.394(5) . ?
C007 C00Y 1.478(5) . ?
C008 C00B 1.402(5) . ?
C008 C00U 1.388(5) . ?
C009 C00J 1.378(5) . ?
C00A C00L 1.395(5) . ?
C00A C00O 1.394(5) . ?
C00B C00V 1.399(5) . ?
C00C C00S 1.375(5) . ?
C00C C012 1.400(5) . ?
C00D C00E 1.394(5) . ?
C00D C00J 1.399(5) . ?
C00E C00K 1.381(5) . ?
C00F C00H 1.373(5) . ?
C00F C00I 1.405(5) . ?
C00G C012 1.397(5) . ?
C00G C014 1.385(5) . ?
C00H C00N 1.406(5) . ?
C00I C00P 1.472(5) . ?
C00I C00X 1.407(5) . ?
C00L C010 1.383(5) . ?
C00M C00Q 1.395(5) . ?
C00M C00Z 1.378(5) . ?
C00N C011 1.398(5) . ?
C00O C013 1.388(5) . ?
C00P C01D 1.350(5) . ?
C00P C01E 1.455(5) . ?
C00Q C00T 1.394(5) . ?
C00R C00S 1.391(5) . ?
C00R C014 1.392(5) . ?
C00T C016 1.385(5) . ?
C00U C00W 1.388(5) . ?
C00V C019 1.383(5) . ?
C00W C019 1.383(5) . ?
C00X C011 1.380(5) . ?
C00Y C018 1.434(5) . ?
C00Y C01B 1.377(5) . ?
C00Z C01C 1.384(5) . ?
C010 C01A 1.384(5) . ?
C013 C01A 1.387(5) . ?
C015 C017 1.434(5) . ?
C015 C01D 1.453(5) . ?
C015 C01F 1.379(5) . ?
C016 C01C 1.388(5) . ?
C017 C018 1.423(5) . ?
C01B C01F 1.408(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168306393
