#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:25:26 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288751 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/02/1570293.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_1570293
loop_
_publ_author_name
'Kalita, Kalyan Jyoti'
'Mondal, Saikat'
'Reddy, C. Malla'
'Vijayaraghavan, Ratheesh K.'
_publ_section_title
;
 Thermally activated delayed fluorescence in a mechanically soft
 charge-transfer complex: role of the locally excited state.
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              13870
_journal_page_last               13878
_journal_paper_doi               10.1039/d3sc03267a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C14 H13 N, C12 H4 N4'
_chemical_formula_sum            'C26 H17 N5'
_chemical_formula_weight         399.45
_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             2023-04-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-05-04 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                95.636(3)
_cell_angle_beta                 94.087(2)
_cell_angle_gamma                94.166(3)
_cell_formula_units_Z            2
_cell_length_a                   6.6187(2)
_cell_length_b                   9.1334(3)
_cell_length_c                   16.8821(5)
_cell_measurement_reflns_used    6815
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      67.9270
_cell_measurement_theta_min      2.6300
_cell_volume                     1009.76(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00  24.00   0.50    0.40    --  -40.33  99.00  64.00  200
  2  ω     -2.00  76.00   0.50    0.40    --   40.33 -99.00 -41.00  156
  3  ω    -81.00  -9.00   0.50    2.10    --  -82.50  99.00  64.00  144
  4  ω   -156.00 -85.00   0.50    2.10    --  -82.50 -99.00 -41.00  142
  5  ω    107.00 170.00   0.50    2.10    --   96.67  99.00  64.00  126
  6  ω     24.00 106.00   0.50    2.10    --   96.67 -99.00 -41.00  164
  7  ω   -107.00 -21.00   0.50    0.40    --  -40.33 -50.00-180.00  172
  8  ω    -43.00  26.00   0.50    0.40    --  -40.33  38.00  30.00  138
  9  ω    -56.00  26.00   0.50    0.40    --  -40.33  50.00-180.00  164
 10  ω    -43.00  26.00   0.50    0.40    --  -40.33  38.00-180.00  138
 11  ω    -24.00  35.00   0.50    0.40    --  -40.33  12.00 -60.00  118
 12  ω    -24.00  35.00   0.50    0.40    --  -40.33  12.00 120.00  118
 13  ω    -24.00  35.00   0.50    0.40    --  -40.33  12.00 -30.00  118
 14  ω     41.00  99.00   0.50    0.40    --   40.33-138.00 -90.00  116
 15  ω    -30.00  31.00   0.50    0.40    --   40.33 -25.00 -30.00  122
 16  ω    -26.00  43.00   0.50    0.40    --   40.33 -38.00-150.00  138
 17  ω   -156.00 -58.00   0.50    2.10    --  -82.50 -17.00  60.00  196
 18  ω    -47.00 -15.00   0.50    2.10    --  -82.50  42.00  90.00   64
 19  ω   -151.00 -55.00   0.50    2.10    --  -82.50 -77.00   0.00  192
 20  ω   -149.00 -78.00   0.50    2.10    --  -82.50-117.00  60.00  142
 21  ω    -68.00 -14.00   0.50    2.10    --  -82.50  59.00 -30.00  108
 22  ω     29.00  83.00   0.50    2.10    --   96.67 -68.00-120.00  108
 23  ω     70.00 165.00   0.50    2.10    --   96.67  77.00 120.00  190
 24  ω     70.00 165.00   0.50    2.10    --   96.67  77.00 150.00  190
 25  ω     75.00 164.00   0.50    2.10    --   96.67  59.00  60.00  178
 26  ω     28.00 105.00   0.50    2.10    --   96.67 -77.00-180.00  154
 27  ω    105.00 170.00   0.50    2.10    --   96.67  96.00 -60.00  130
 28  ω    105.00 170.00   0.50    2.10    --   96.67  96.00  90.00  130
 29  ω     30.00  57.00   0.50    2.10    --   96.67 -50.00-180.00   54
 30  ω     30.00 109.00   0.50    2.10    --   96.67-117.00 -90.00  158
 31  ω     22.00 106.00   0.50    2.10    --   96.67 -96.00 150.00  168
 32  ω     99.00 164.00   0.50    2.10    --   96.67 117.00 -30.00  130
 33  ω     29.00  83.00   0.50    2.10    --   96.67 -68.00 -60.00  108
 34  ω     30.00  57.00   0.50    2.10    --   96.67 -50.00-120.00   54
 35  ω     22.00 106.00   0.50    2.10    --   96.67 -96.00-120.00  168
 36  ω     44.00 127.00   0.50    2.10    --   96.67-145.00-120.00  166
 37  ω     29.00  83.00   0.50    2.10    --   96.67 -68.00 -30.00  108
 38  ω     28.00 105.00   0.50    2.10    --   96.67 -77.00  60.00  154
 39  ω     73.00 165.00   0.50    2.10    --   96.67  68.00  30.00  184
 40  ω     71.00 170.00   0.50    2.10    --   96.67  17.00  30.00  198
 41  ω     83.00 164.00   0.50    2.10    --   96.67  33.00-150.00  162
 42  ω     30.00 109.00   0.50    2.10    --   96.67-117.00 120.00  158
 43  ω     29.00  83.00   0.50    2.10    --   96.67 -68.00   0.00  108
 44  ω     99.00 164.00   0.50    2.10    --   96.67 117.00-120.00  130
 45  ω   -106.00 -25.00   0.50    0.40    --  -40.33 -38.00  30.00  162
 46  ω   -108.00 -17.00   0.50    0.40    --  -40.33 -64.00   0.00  182
 47  ω   -109.00 -13.00   0.50    0.40    --  -40.33 -77.00 120.00  192
 48  ω   -109.00 -13.00   0.50    0.40    --  -40.33 -77.00 -90.00  192
 49  ω   -109.00 -13.00   0.50    0.40    --  -40.33 -77.00 -30.00  192
 50  ω     14.00 109.00   0.50    0.40    --   40.33  77.00-180.00  190
 51  ω     14.00 109.00   0.50    0.40    --   40.33  77.00-120.00  190
 52  ω     14.00 109.00   0.50    0.40    --   40.33  77.00 120.00  190
 53  ω     21.00 107.00   0.50    0.40    --   40.33  50.00 -30.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0452865000
_diffrn_orient_matrix_UB_12      -0.0566602000
_diffrn_orient_matrix_UB_13      -0.0853898000
_diffrn_orient_matrix_UB_21      0.0554667000
_diffrn_orient_matrix_UB_22      0.1597185000
_diffrn_orient_matrix_UB_23      -0.0175595000
_diffrn_orient_matrix_UB_31      0.2228888000
_diffrn_orient_matrix_UB_32      -0.0139053000
_diffrn_orient_matrix_UB_33      0.0293507000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14382
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.548
_diffrn_reflns_theta_min         2.638
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       needle
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0786
_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)+(0.1754P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2183
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3098
_reflns_number_total             3652
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03267a4.cif
_cod_data_source_block           kjk_czc2_tcnq_1
_cod_depositor_comments
'Adding full bibliography for 1570291--1570296.cif.'
_cod_database_code               1570293
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N'
_chemical_oxdiff_usercomment     '100 K'
_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   0.939
_shelx_estimated_absorpt_t_min   0.630
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C00U(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C00B(H00F), C00D(H00G), C00H(H00H), C00K(H00K), C00L(H00L), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T)
2.c Idealised Me refined as rotating group:
 C00V(H00C,H00D,H00E)
;
_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 1.715
_oxdiff_exptl_absorpt_empirical_full_min 0.416
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
N001 N 0.8921(2) 0.32857(18) 0.79721(9) 0.0267(4) Uani 1 1 d . . . . .
N002 N 0.4632(2) 0.9714(2) 0.81332(10) 0.0342(4) Uani 1 1 d . . . . .
N003 N 0.3273(2) 0.26223(19) 0.45117(10) 0.0338(4) Uani 1 1 d . . . . .
N004 N 0.4605(3) 0.6660(2) 0.99208(10) 0.0349(5) Uani 1 1 d . . . . .
N005 N 0.3085(3) -0.04821(19) 0.62859(10) 0.0343(4) Uani 1 1 d . . . . .
C006 C 0.9177(3) 0.5414(2) 0.73654(11) 0.0260(4) Uani 1 1 d . . . . .
C007 C 0.9143(3) 0.4801(2) 0.81054(11) 0.0271(5) Uani 1 1 d . . . . .
C008 C 0.3822(3) 0.3420(2) 0.66019(11) 0.0259(5) Uani 1 1 d . . . . .
C009 C 0.8779(3) 0.2888(2) 0.71536(11) 0.0280(5) Uani 1 1 d . . . . .
C00A C 0.4283(3) 0.5819(2) 0.78221(11) 0.0256(5) Uani 1 1 d . . . . .
C00B C 0.4191(3) 0.4306(2) 0.80152(11) 0.0263(5) Uani 1 1 d . . . . .
H00F H 0.428771 0.411391 0.855887 0.032 Uiso 1 1 calc R U . . .
C00C C 0.3540(3) 0.2254(2) 0.60129(11) 0.0271(5) Uani 1 1 d . . . . .
C00D C 0.4187(3) 0.6072(2) 0.69852(11) 0.0258(4) Uani 1 1 d . . . . .
H00G H 0.427423 0.705304 0.684179 0.031 Uiso 1 1 calc R U . . .
C00E C 0.3401(3) 0.2479(2) 0.51812(11) 0.0273(5) Uani 1 1 d . . . . .
C00F C 0.4459(3) 0.6983(2) 0.84137(11) 0.0261(4) Uani 1 1 d . . . . .
C00G C 0.4558(3) 0.8492(2) 0.82451(11) 0.0274(5) Uani 1 1 d . . . . .
C00H C 0.3976(3) 0.4929(2) 0.64106(11) 0.0255(4) Uani 1 1 d . . . . .
H00H H 0.392662 0.511888 0.586665 0.031 Uiso 1 1 calc R U . . .
C00I C 0.3302(3) 0.0740(2) 0.61797(11) 0.0278(5) Uani 1 1 d . . . . .
C00J C 0.8939(3) 0.4179(2) 0.67557(12) 0.0271(5) Uani 1 1 d . . . . .
C00K C 0.9379(3) 0.6938(2) 0.73464(12) 0.0289(5) Uani 1 1 d . . . . .
H00K H 0.939959 0.735341 0.685240 0.035 Uiso 1 1 calc R U . . .
C00L C 0.9314(3) 0.5708(2) 0.88281(12) 0.0317(5) Uani 1 1 d . . . . .
H00L H 0.929633 0.530274 0.932504 0.038 Uiso 1 1 calc R U . . .
C00M C 0.4540(3) 0.6777(2) 0.92489(11) 0.0279(5) Uani 1 1 d . . . . .
C00N C 0.8806(3) 0.4069(2) 0.59199(11) 0.0282(5) Uani 1 1 d . . . . .
H00N H 0.890615 0.493048 0.564744 0.034 Uiso 1 1 calc R U . . .
C00O C 0.3972(3) 0.3169(2) 0.74370(11) 0.0262(4) Uani 1 1 d . . . . .
H00O H 0.391367 0.218635 0.757892 0.031 Uiso 1 1 calc R U . . .
C00P C 0.9551(3) 0.7837(2) 0.80625(12) 0.0312(5) Uani 1 1 d . . . . .
H00P H 0.969679 0.887897 0.806067 0.037 Uiso 1 1 calc R U . . .
C00Q C 0.8528(3) 0.2686(2) 0.54998(12) 0.0318(5) Uani 1 1 d . . . . .
H00Q H 0.843957 0.259295 0.493274 0.038 Uiso 1 1 calc R U . . .
C00R C 0.9510(3) 0.7217(2) 0.87912(12) 0.0323(5) Uani 1 1 d . . . . .
H00R H 0.962022 0.785577 0.927430 0.039 Uiso 1 1 calc R U . . .
C00S C 0.8375(3) 0.1412(2) 0.59042(13) 0.0336(5) Uani 1 1 d . . . . .
H00S H 0.817688 0.047142 0.560263 0.040 Uiso 1 1 calc R U . . .
C00T C 0.8505(3) 0.1491(2) 0.67289(12) 0.0316(5) Uani 1 1 d . . . . .
H00T H 0.841034 0.062357 0.699653 0.038 Uiso 1 1 calc R U . . .
C00U C 0.8676(3) 0.2278(2) 0.85806(11) 0.0311(5) Uani 1 1 d . . . . .
H00A H 0.785128 0.137565 0.833993 0.037 Uiso 1 1 calc R U . . .
H00B H 0.791807 0.274971 0.900817 0.037 Uiso 1 1 calc R U . . .
C00V C 1.0674(3) 0.1842(2) 0.89492(12) 0.0334(5) Uani 1 1 d . . . . .
H00C H 1.147137 0.142647 0.852674 0.050 Uiso 1 1 calc R U . . .
H00D H 1.040361 0.110256 0.931965 0.050 Uiso 1 1 calc R U . . .
H00E H 1.143857 0.271450 0.923933 0.050 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 0.0181 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'
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
C007 N001 C009 108.36(16) . . ?
C007 N001 C00U 125.69(16) . . ?
C009 N001 C00U 125.69(17) . . ?
C007 C006 C00J 106.02(17) . . ?
C00K C006 C007 120.37(18) . . ?
C00K C006 C00J 133.60(17) . . ?
N001 C007 C006 109.72(17) . . ?
N001 C007 C00L 129.30(19) . . ?
C00L C007 C006 121.0(2) . . ?
C00C C008 C00H 121.40(17) . . ?
C00C C008 C00O 120.78(18) . . ?
C00H C008 C00O 117.82(17) . . ?
N001 C009 C00J 109.14(17) . . ?
N001 C009 C00T 129.66(19) . . ?
C00T C009 C00J 121.20(18) . . ?
C00B C00A C00D 117.92(17) . . ?
C00F C00A C00B 121.09(17) . . ?
C00F C00A C00D 120.99(18) . . ?
C00A C00B H00F 119.5 . . ?
C00O C00B C00A 121.10(17) . . ?
C00O C00B H00F 119.5 . . ?
C008 C00C C00E 121.66(18) . . ?
C008 C00C C00I 123.02(17) . . ?
C00E C00C C00I 115.29(16) . . ?
C00A C00D H00G 119.7 . . ?
C00H C00D C00A 120.62(18) . . ?
C00H C00D H00G 119.7 . . ?
N003 C00E C00C 178.3(2) . . ?
C00A C00F C00G 122.62(17) . . ?
C00A C00F C00M 122.65(17) . . ?
C00G C00F C00M 114.73(16) . . ?
N002 C00G C00F 178.0(2) . . ?
C008 C00H H00H 119.2 . . ?
C00D C00H C008 121.52(17) . . ?
C00D C00H H00H 119.2 . . ?
N005 C00I C00C 177.61(19) . . ?
C009 C00J C006 106.75(16) . . ?
C00N C00J C006 133.16(18) . . ?
C00N C00J C009 120.07(18) . . ?
C006 C00K H00K 120.7 . . ?
C00P C00K C006 118.67(18) . . ?
C00P C00K H00K 120.7 . . ?
C007 C00L H00L 121.3 . . ?
C00R C00L C007 117.41(19) . . ?
C00R C00L H00L 121.3 . . ?
N004 C00M C00F 177.9(2) . . ?
C00J C00N H00N 120.6 . . ?
C00Q C00N C00J 118.70(19) . . ?
C00Q C00N H00N 120.6 . . ?
C008 C00O H00O 119.5 . . ?
C00B C00O C008 120.98(18) . . ?
C00B C00O H00O 119.5 . . ?
C00K C00P H00P 119.8 . . ?
C00K C00P C00R 120.44(19) . . ?
C00R C00P H00P 119.8 . . ?
C00N C00Q H00Q 119.7 . . ?
C00N C00Q C00S 120.57(19) . . ?
C00S C00Q H00Q 119.7 . . ?
C00L C00R C00P 122.14(18) . . ?
C00L C00R H00R 118.9 . . ?
C00P C00R H00R 118.9 . . ?
C00Q C00S H00S 119.1 . . ?
C00T C00S C00Q 121.82(19) . . ?
C00T C00S H00S 119.1 . . ?
C009 C00T H00T 121.2 . . ?
C00S C00T C009 117.64(19) . . ?
C00S C00T H00T 121.2 . . ?
N001 C00U H00A 108.9 . . ?
N001 C00U H00B 108.9 . . ?
N001 C00U C00V 113.55(15) . . ?
H00A C00U H00B 107.7 . . ?
C00V C00U H00A 108.9 . . ?
C00V C00U H00B 108.9 . . ?
C00U C00V H00C 109.5 . . ?
C00U C00V H00D 109.5 . . ?
C00U C00V H00E 109.5 . . ?
H00C C00V H00D 109.5 . . ?
H00C C00V H00E 109.5 . . ?
H00D C00V H00E 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
N001 C007 1.376(3) . ?
N001 C009 1.389(2) . ?
N001 C00U 1.454(2) . ?
N002 C00G 1.148(3) . ?
N003 C00E 1.148(2) . ?
N004 C00M 1.148(2) . ?
N005 C00I 1.148(3) . ?
C006 C007 1.419(3) . ?
C006 C00J 1.442(3) . ?
C006 C00K 1.393(3) . ?
C007 C00L 1.398(3) . ?
C008 C00C 1.377(3) . ?
C008 C00H 1.444(3) . ?
C008 C00O 1.448(3) . ?
C009 C00J 1.414(3) . ?
C009 C00T 1.394(3) . ?
C00A C00B 1.448(3) . ?
C00A C00D 1.451(3) . ?
C00A C00F 1.377(3) . ?
C00B H00F 0.9500 . ?
C00B C00O 1.346(3) . ?
C00C C00E 1.436(2) . ?
C00C C00I 1.438(3) . ?
C00D H00G 0.9500 . ?
C00D C00H 1.346(3) . ?
C00F C00G 1.432(3) . ?
C00F C00M 1.438(2) . ?
C00H H00H 0.9500 . ?
C00J C00N 1.401(3) . ?
C00K H00K 0.9500 . ?
C00K C00P 1.386(3) . ?
C00L H00L 0.9500 . ?
C00L C00R 1.383(3) . ?
C00N H00N 0.9500 . ?
C00N C00Q 1.380(3) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00R 1.405(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.407(3) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C00T 1.383(3) . ?
C00T H00T 0.9500 . ?
C00U H00A 0.9900 . ?
C00U H00B 0.9900 . ?
C00U C00V 1.518(3) . ?
C00V H00C 0.9800 . ?
C00V H00D 0.9800 . ?
C00V H00E 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
N001 C007 C00L C00R -179.52(17) . . . . ?
N001 C009 C00J C006 -0.36(19) . . . . ?
N001 C009 C00J C00N -178.98(15) . . . . ?
N001 C009 C00T C00S 178.76(17) . . . . ?
C006 C007 C00L C00R 0.2(3) . . . . ?
C006 C00J C00N C00Q -178.48(18) . . . . ?
C006 C00K C00P C00R -0.3(3) . . . . ?
C007 N001 C009 C00J 0.74(19) . . . . ?
C007 N001 C009 C00T -178.71(18) . . . . ?
C007 N001 C00U C00V -88.6(2) . . . . ?
C007 C006 C00J C009 -0.14(19) . . . . ?
C007 C006 C00J C00N 178.22(18) . . . . ?
C007 C006 C00K C00P 0.2(3) . . . . ?
C007 C00L C00R C00P -0.4(3) . . . . ?
C009 N001 C007 C006 -0.84(19) . . . . ?
C009 N001 C007 C00L 178.90(18) . . . . ?
C009 N001 C00U C00V 97.8(2) . . . . ?
C009 C00J C00N C00Q -0.3(3) . . . . ?
C00A C00B C00O C008 0.1(3) . . . . ?
C00A C00D C00H C008 0.5(3) . . . . ?
C00B C00A C00D C00H 1.4(3) . . . . ?
C00B C00A C00F C00G 179.88(15) . . . . ?
C00B C00A C00F C00M -0.7(3) . . . . ?
C00C C008 C00H C00D 177.86(16) . . . . ?
C00C C008 C00O C00B -178.15(17) . . . . ?
C00D C00A C00B C00O -1.7(3) . . . . ?
C00D C00A C00F C00G 0.0(3) . . . . ?
C00D C00A C00F C00M 179.41(14) . . . . ?
C00F C00A C00B C00O 178.42(17) . . . . ?
C00F C00A C00D C00H -178.70(16) . . . . ?
C00H C008 C00C C00E 0.5(3) . . . . ?
C00H C008 C00C C00I -177.56(15) . . . . ?
C00H C008 C00O C00B 1.8(3) . . . . ?
C00J C006 C007 N001 0.60(19) . . . . ?
C00J C006 C007 C00L -179.16(16) . . . . ?
C00J C006 C00K C00P 178.92(18) . . . . ?
C00J C009 C00T C00S -0.6(3) . . . . ?
C00J C00N C00Q C00S 0.2(3) . . . . ?
C00K C006 C007 N001 179.67(15) . . . . ?
C00K C006 C007 C00L -0.1(3) . . . . ?
C00K C006 C00J C009 -179.03(19) . . . . ?
C00K C006 C00J C00N -0.7(4) . . . . ?
C00K C00P C00R C00L 0.4(3) . . . . ?
C00N C00Q C00S C00T -0.3(3) . . . . ?
C00O C008 C00C C00E -179.58(15) . . . . ?
C00O C008 C00C C00I 2.4(3) . . . . ?
C00O C008 C00H C00D -2.1(3) . . . . ?
C00Q C00S C00T C009 0.5(3) . . . . ?
C00T C009 C00J C006 179.14(16) . . . . ?
C00T C009 C00J C00N 0.5(3) . . . . ?
C00U N001 C007 C006 -175.30(15) . . . . ?
C00U N001 C007 C00L 4.4(3) . . . . ?
C00U N001 C009 C00J 175.20(15) . . . . ?
C00U N001 C009 C00T -4.2(3) . . . . ?
