#------------------------------------------------------------------------------
#$Date: 2020-07-06 19:25:01 +0300 (Mon, 06 Jul 2020) $
#$Revision: 254025 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/85/4038503.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_4038503
loop_
_publ_author_name
'Tambe, Shrikant D.'
'Min, Kwan Hong'
'Iqbal, Naeem'
'Cho, Eun Jin'
_publ_section_title
;
 Distinctive reactivity of N-benzylidene-[1,1'-biphenyl]-2-amines
 under photoredox conditions.
;
_journal_name_full               'Beilstein journal of organic chemistry'
_journal_page_first              1335
_journal_page_last               1342
_journal_paper_doi               10.3762/bjoc.16.114
_journal_volume                  16
_journal_year                    2020
_chemical_formula_moiety         '0.33(C38 H32 N2)'
_chemical_formula_sum            'C11 H10 N O'
_chemical_formula_weight         172.20
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-08-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                101.392(3)
_cell_angle_beta                 102.647(3)
_cell_angle_gamma                100.795(3)
_cell_formula_units_Z            6
_cell_length_a                   9.5001(3)
_cell_length_b                   10.1630(3)
_cell_length_c                   15.8945(6)
_cell_measurement_reflns_used    7858
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      78.5290
_cell_measurement_theta_min      4.6110
_cell_volume                     1424.60(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -10.00  15.00   0.50    1.56    --    0.00  49.00 -97.00   50
  2  ω    -88.00  25.00   0.50    1.56    --    0.00 -49.00 115.00  226
  3  ω     95.00 194.00   0.50    3.86    --  105.20  49.00 -97.00  198
  4  ω     47.00 129.00   0.50    3.86    --  105.20 -49.00 115.00  164
  5  ω    -88.00  26.00   0.50    1.56    --    0.00 -38.00 -90.00  228
  6  ω    -16.00   9.00   0.50    1.56    --    0.00  57.00-180.00   50
  7  ω    -44.00   3.00   0.50    1.56    --    0.00 -57.00  30.00   94
  8  ω    -86.00 -60.00   0.50    1.56    --    0.00 -57.00  30.00   52
  9  ω     78.00 186.00   0.50    3.86    --  105.20  30.00-120.00  216
 10  ω     59.00 105.00   0.50    3.86    --  105.20 -61.00  60.00   92
 11  ω     99.00 135.00   0.50    3.86    --  105.20 -82.00 120.00   72
 12  ω     65.00 125.00   0.50    3.86    --  105.20 -82.00-180.00  120
 13  ω     18.00 119.00   0.50    3.86    --  105.20 -82.00 -60.00  202
 14  ω    104.00 129.00   0.50    3.86    --  105.20  30.00 150.00   50
 15  ω    151.00 188.00   0.50    3.86    --  105.20  30.00 150.00   74
 16  ω     19.00 140.00   0.50    3.86    --  105.20 -82.00  60.00  242
 17  ω     16.00  46.00   0.50    3.86    --  105.20 -77.00-120.00   60
 18  ω    110.00 191.00   0.50    3.86    --  105.20  45.00 -60.00  162
 19  ω     26.00 132.00   0.50    3.86    --  105.20 -30.00 -60.00  212
 20  ω     58.00  83.00   0.50    3.86    --  105.20 -77.00-120.00   50
 21  ω     86.00 112.00   0.50    3.86    --  105.20 -82.00   0.00   52
 22  ω     30.00  56.00   0.50    3.86    --  105.20 -82.00 120.00   52
 23  ω     79.00 104.00   0.50    3.86    --  105.20 -82.00-120.00   50
 24  ω     19.00 131.00   0.50    3.86    --  105.20 -61.00 -60.00  224
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0796757000
_diffrn_orient_matrix_UB_12      -0.0679575000
_diffrn_orient_matrix_UB_13      0.0608335000
_diffrn_orient_matrix_UB_21      0.1106400000
_diffrn_orient_matrix_UB_22      -0.0927721000
_diffrn_orient_matrix_UB_23      0.0091506000
_diffrn_orient_matrix_UB_31      0.1036101000
_diffrn_orient_matrix_UB_32      0.1102765000
_diffrn_orient_matrix_UB_33      0.0820631000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16105
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.573
_diffrn_reflns_theta_min         4.573
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             546
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1192P)²+0.1830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1917
_refine_ls_wR_factor_ref         0.2008
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4956
_reflns_number_total             5958
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1860-5397-16-114-S2.cif
_cod_data_source_block           snu_ksh_1
_cod_depositor_comments          'Adding full bibliography for 4038503.cif.'
_cod_database_code               4038503
_shelx_shelxl_version_number     2017/1
_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 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Riding coordinates:
 N001(H001)
2.b Ternary CH refined with riding coordinates:
 C006(H006), C007(H007)
2.c Aromatic/amide H refined with riding coordinates:
 N002(H002), C008(H008), C00B(H00B), C00F(H00F), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C013(H013), C014(H014)
;
_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 3.227
_oxdiff_exptl_absorpt_empirical_full_min 0.302
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 0.43832(15) 0.32898(15) 0.22193(10) 0.0291(3) Uani 1 1 d . . . . .
H001 H 0.416690 0.270728 0.252449 0.035 Uiso 1 1 d R . . . .
N002 N 0.57823(15) 0.33726(16) 0.40114(10) 0.0298(3) Uani 1 1 d . . . . .
H002 H 0.482936 0.322259 0.385183 0.036 Uiso 1 1 calc R . . . .
C003 C 0.73216(17) 0.28495(18) 0.29629(11) 0.0267(4) Uani 1 1 d . . . . .
C004 C 0.64362(17) 0.30992(17) 0.48001(11) 0.0263(4) Uani 1 1 d . . . . .
C005 C 0.21279(18) 0.22524(18) 0.10403(12) 0.0279(4) Uani 1 1 d . . . . .
C006 C 0.66116(17) 0.38979(17) 0.34374(11) 0.0262(3) Uani 1 1 d . . . . .
H006 H 0.741532 0.468581 0.380995 0.031 Uiso 1 1 calc R . . . .
C007 C 0.55494(17) 0.44577(18) 0.27795(11) 0.0273(4) Uani 1 1 d . . . . .
H007 H 0.508748 0.506425 0.313280 0.033 Uiso 1 1 calc R . . . .
C008 C 0.79886(18) 0.33527(18) 0.51144(12) 0.0293(4) Uani 1 1 d . . . . .
H008 H 0.858815 0.368175 0.477359 0.035 Uiso 1 1 calc R . . . .
C009 C 0.38913(18) 0.22370(18) 0.50059(11) 0.0273(4) Uani 1 1 d . . . . .
C00A C 0.64170(17) 0.53297(18) 0.22980(12) 0.0279(4) Uani 1 1 d . . . . .
C00B C 0.86344(18) 0.33007(19) 0.27380(12) 0.0290(4) Uani 1 1 d . . . . .
H00B H 0.907514 0.424186 0.287778 0.035 Uiso 1 1 calc R . . . .
C00C C 0.30716(17) 0.34320(18) 0.16797(12) 0.0279(4) Uani 1 1 d . . . . .
C00D C 0.25403(17) 0.08886(18) 0.09551(12) 0.0298(4) Uani 1 1 d . . . . .
C00E C 0.55440(18) 0.25712(18) 0.53228(12) 0.0277(4) Uani 1 1 d . . . . .
C00F C 0.31416(18) 0.32307(18) 0.47728(12) 0.0286(4) Uani 1 1 d . . . . .
H00F H 0.368245 0.411903 0.482350 0.034 Uiso 1 1 calc R . . . .
C00G C 0.73552(18) 0.65989(18) 0.27807(12) 0.0300(4) Uani 1 1 d . . . . .
H00G H 0.738222 0.692794 0.337458 0.036 Uiso 1 1 calc R . . . .
C00H C 0.08195(18) 0.23811(19) 0.05020(12) 0.0300(4) Uani 1 1 d . . . . .
H00H H 0.020622 0.160912 0.007189 0.036 Uiso 1 1 calc R . . . .
C00I C 0.66687(18) 0.14409(19) 0.27426(13) 0.0319(4) Uani 1 1 d . . . . .
H00I H 0.579770 0.112681 0.289518 0.038 Uiso 1 1 calc R . . . .
C00J C 0.16033(18) 0.29064(19) 0.44675(12) 0.0311(4) Uani 1 1 d . . . . .
H00J H 0.112198 0.357938 0.432066 0.037 Uiso 1 1 calc R . . . .
C00K C 0.86386(19) 0.31209(19) 0.59212(12) 0.0318(4) Uani 1 1 d . . . . .
H00K H 0.966858 0.330259 0.611794 0.038 Uiso 1 1 calc R . . . .
C00L C 0.04020(18) 0.36308(19) 0.05886(12) 0.0323(4) Uani 1 1 d . . . . .
H00L H -0.048009 0.369377 0.022347 0.039 Uiso 1 1 calc R . . . .
C00M C 0.13190(19) 0.4779(2) 0.12260(13) 0.0331(4) Uani 1 1 d . . . . .
H00M H 0.104287 0.561638 0.129621 0.040 Uiso 1 1 calc R . . . .
C00N C 0.26542(19) 0.4692(2) 0.17646(13) 0.0322(4) Uani 1 1 d . . . . .
H00N H 0.327095 0.547600 0.218255 0.039 Uiso 1 1 calc R . . . .
C00O C 0.29364(19) 0.0296(2) 0.02030(13) 0.0335(4) Uani 1 1 d . . . . .
H00O H 0.294980 0.075329 -0.024855 0.040 Uiso 1 1 calc R . . . .
C00P C 0.3048(2) 0.09105(19) 0.49210(14) 0.0343(4) Uani 1 1 d . . . . .
H00P H 0.352188 0.023516 0.507224 0.041 Uiso 1 1 calc R . . . .
C00Q C 0.92920(19) 0.2358(2) 0.23066(12) 0.0338(4) Uani 1 1 d . . . . .
H00Q H 1.017696 0.266844 0.216743 0.041 Uiso 1 1 calc R . . . .
C00R C 0.07807(18) 0.1584(2) 0.43804(13) 0.0346(4) Uani 1 1 d . . . . .
H00R H -0.024927 0.136495 0.416827 0.041 Uiso 1 1 calc R . . . .
C00S C 0.7312(2) 0.0495(2) 0.22939(14) 0.0369(4) Uani 1 1 d . . . . .
H00S H 0.685735 -0.044465 0.213526 0.044 Uiso 1 1 calc R . . . .
C00T C 0.8189(2) 0.6924(2) 0.14998(14) 0.0376(4) Uani 1 1 d . . . . .
H00T H 0.879037 0.744929 0.123690 0.045 Uiso 1 1 calc R . . . .
C00U C 0.2540(2) 0.0187(2) 0.16248(13) 0.0357(4) Uani 1 1 d . . . . .
H00U H 0.227696 0.056785 0.213288 0.043 Uiso 1 1 calc R . . . .
C00V C 0.6339(2) 0.4876(2) 0.13973(13) 0.0336(4) Uani 1 1 d . . . . .
H00V H 0.569682 0.403889 0.106115 0.040 Uiso 1 1 calc R . . . .
C00W C 0.62309(19) 0.2337(2) 0.61294(12) 0.0334(4) Uani 1 1 d . . . . .
H00W H 0.564569 0.198206 0.646944 0.040 Uiso 1 1 calc R . . . .
C00X C 0.7226(2) 0.5680(2) 0.10002(13) 0.0378(4) Uani 1 1 d . . . . .
H00X H 0.716875 0.537799 0.039925 0.045 Uiso 1 1 calc R . . . .
C00Y C 0.8632(2) 0.0959(2) 0.20842(13) 0.0357(4) Uani 1 1 d . . . . .
H00Y H 0.907188 0.032884 0.179434 0.043 Uiso 1 1 calc R . . . .
C00Z C 0.7776(2) 0.2622(2) 0.64406(12) 0.0345(4) Uani 1 1 d . . . . .
H00Z H 0.821757 0.247849 0.698706 0.041 Uiso 1 1 calc R . . . .
C010 C 0.1505(2) 0.0591(2) 0.46121(15) 0.0382(4) Uani 1 1 d . . . . .
H010 H 0.095656 -0.029449 0.456067 0.046 Uiso 1 1 calc R . . . .
C011 C 0.3315(2) -0.0978(2) 0.01169(15) 0.0398(4) Uani 1 1 d . . . . .
H011 H 0.356458 -0.136934 -0.039354 0.048 Uiso 1 1 calc R . . . .
C012 C 0.8254(2) 0.7384(2) 0.23889(14) 0.0347(4) Uani 1 1 d . . . . .
H012 H 0.890055 0.821955 0.272483 0.042 Uiso 1 1 calc R . . . .
C013 C 0.2928(2) -0.1079(2) 0.15409(15) 0.0413(5) Uani 1 1 d . . . . .
H013 H 0.292560 -0.153713 0.199259 0.050 Uiso 1 1 calc R . . . .
C014 C 0.3319(2) -0.1656(2) 0.07864(16) 0.0422(5) Uani 1 1 d . . . . .
H014 H 0.358255 -0.249914 0.073217 0.051 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'
O O 0.0492 0.0322 '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 H001 109.6 . . ?
C00C N001 H001 109.3 . . ?
C00C N001 C007 122.93(14) . . ?
C004 N002 H002 118.2 . . ?
C004 N002 C006 123.50(13) . . ?
C006 N002 H002 118.3 . . ?
C00B C003 C006 120.04(15) . . ?
C00I C003 C006 120.91(14) . . ?
C00I C003 C00B 119.05(16) . . ?
N002 C004 C008 121.41(15) . . ?
N002 C004 C00E 120.15(14) . . ?
C008 C004 C00E 118.44(15) . . ?
C00C C005 C00D 119.89(14) . . ?
C00H C005 C00C 118.93(16) . . ?
C00H C005 C00D 121.18(16) . . ?
N002 C006 C003 113.86(13) . . ?
N002 C006 H006 107.5 . . ?
N002 C006 C007 107.36(12) . . ?
C003 C006 H006 107.5 . . ?
C003 C006 C007 112.73(14) . . ?
C007 C006 H006 107.5 . . ?
N001 C007 C006 107.39(13) . . ?
N001 C007 H007 107.4 . . ?
N001 C007 C00A 116.01(15) . . ?
C006 C007 H007 107.4 . . ?
C00A C007 C006 110.77(12) . . ?
C00A C007 H007 107.4 . . ?
C004 C008 H008 119.5 . . ?
C00K C008 C004 121.08(16) . . ?
C00K C008 H008 119.5 . . ?
C00F C009 C00E 121.23(15) . . ?
C00P C009 C00E 120.53(15) . . ?
C00P C009 C00F 118.23(15) . . ?
C00G C00A C007 118.70(16) . . ?
C00G C00A C00V 118.96(16) . . ?
C00V C00A C007 122.31(16) . . ?
C003 C00B H00B 119.7 . . ?
C00Q C00B C003 120.62(17) . . ?
C00Q C00B H00B 119.7 . . ?
N001 C00C C005 118.44(15) . . ?
N001 C00C C00N 122.36(16) . . ?
C00N C00C C005 119.19(15) . . ?
C00O C00D C005 120.48(15) . . ?
C00O C00D C00U 118.47(17) . . ?
C00U C00D C005 121.05(16) . . ?
C004 C00E C009 120.65(15) . . ?
C00W C00E C004 119.15(15) . . ?
C00W C00E C009 120.18(15) . . ?
C009 C00F H00F 119.6 . . ?
C00J C00F C009 120.88(16) . . ?
C00J C00F H00F 119.6 . . ?
C00A C00G H00G 119.6 . . ?
C00A C00G C012 120.88(17) . . ?
C012 C00G H00G 119.6 . . ?
C005 C00H H00H 119.1 . . ?
C005 C00H C00L 121.88(17) . . ?
C00L C00H H00H 119.1 . . ?
C003 C00I H00I 119.8 . . ?
C003 C00I C00S 120.40(16) . . ?
C00S C00I H00I 119.8 . . ?
C00F C00J H00J 119.8 . . ?
C00R C00J C00F 120.33(16) . . ?
C00R C00J H00J 119.8 . . ?
C008 C00K H00K 119.6 . . ?
C008 C00K C00Z 120.83(16) . . ?
C00Z C00K H00K 119.6 . . ?
C00H C00L H00L 120.5 . . ?
C00M C00L C00H 118.96(16) . . ?
C00M C00L H00L 120.5 . . ?
C00L C00M H00M 119.7 . . ?
C00L C00M C00N 120.62(17) . . ?
C00N C00M H00M 119.7 . . ?
C00C C00N H00N 119.8 . . ?
C00M C00N C00C 120.40(17) . . ?
C00M C00N H00N 119.8 . . ?
C00D C00O H00O 119.6 . . ?
C00D C00O C011 120.81(17) . . ?
C011 C00O H00O 119.6 . . ?
C009 C00P H00P 119.7 . . ?
C010 C00P C009 120.59(16) . . ?
C010 C00P H00P 119.7 . . ?
C00B C00Q H00Q 120.0 . . ?
C00Y C00Q C00B 120.06(16) . . ?
C00Y C00Q H00Q 120.0 . . ?
C00J C00R H00R 120.3 . . ?
C00J C00R C010 119.50(16) . . ?
C010 C00R H00R 120.2 . . ?
C00I C00S H00S 120.0 . . ?
C00Y C00S C00I 119.90(18) . . ?
C00Y C00S H00S 120.0 . . ?
C00X C00T H00T 120.0 . . ?
C012 C00T H00T 120.0 . . ?
C012 C00T C00X 119.95(16) . . ?
C00D C00U H00U 119.7 . . ?
C00D C00U C013 120.65(18) . . ?
C013 C00U H00U 119.7 . . ?
C00A C00V H00V 120.0 . . ?
C00A C00V C00X 120.03(18) . . ?
C00X C00V H00V 120.0 . . ?
C00E C00W H00W 119.2 . . ?
C00E C00W C00Z 121.67(16) . . ?
C00Z C00W H00W 119.2 . . ?
C00T C00X C00V 120.15(18) . . ?
C00T C00X H00X 119.9 . . ?
C00V C00X H00X 119.9 . . ?
C00Q C00Y C00S 119.96(17) . . ?
C00Q C00Y H00Y 120.0 . . ?
C00S C00Y H00Y 120.0 . . ?
C00K C00Z C00W 118.81(16) . . ?
C00K C00Z H00Z 120.6 . . ?
C00W C00Z H00Z 120.6 . . ?
C00P C010 H010 119.8 . . ?
C00R C010 C00P 120.47(17) . . ?
C00R C010 H010 119.8 . . ?
C00O C011 H011 119.9 . . ?
C014 C011 C00O 120.13(19) . . ?
C014 C011 H011 119.9 . . ?
C00G C012 H012 120.0 . . ?
C00T C012 C00G 119.98(18) . . ?
C00T C012 H012 120.0 . . ?
C00U C013 H013 119.9 . . ?
C014 C013 C00U 120.16(18) . . ?
C014 C013 H013 119.9 . . ?
C011 C014 C013 119.78(18) . . ?
C011 C014 H014 120.1 . . ?
C013 C014 H014 120.1 . . ?
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 H001 0.8600 . ?
N001 C007 1.445(2) . ?
N001 C00C 1.399(2) . ?
N002 H002 0.8600 . ?
N002 C004 1.377(2) . ?
N002 C006 1.445(2) . ?
C003 C006 1.528(2) . ?
C003 C00B 1.393(2) . ?
C003 C00I 1.390(2) . ?
C004 C008 1.405(2) . ?
C004 C00E 1.418(2) . ?
C005 C00C 1.411(3) . ?
C005 C00D 1.498(2) . ?
C005 C00H 1.390(2) . ?
C006 H006 0.9800 . ?
C006 C007 1.557(2) . ?
C007 H007 0.9800 . ?
C007 C00A 1.523(2) . ?
C008 H008 0.9300 . ?
C008 C00K 1.381(2) . ?
C009 C00E 1.490(2) . ?
C009 C00F 1.402(2) . ?
C009 C00P 1.398(2) . ?
C00A C00G 1.388(3) . ?
C00A C00V 1.396(3) . ?
C00B H00B 0.9300 . ?
C00B C00Q 1.390(2) . ?
C00C C00N 1.400(2) . ?
C00D C00O 1.390(3) . ?
C00D C00U 1.393(2) . ?
C00E C00W 1.392(2) . ?
C00F H00F 0.9300 . ?
C00F C00J 1.388(2) . ?
C00G H00G 0.9300 . ?
C00G C012 1.389(2) . ?
C00H H00H 0.9300 . ?
C00H C00L 1.390(2) . ?
C00I H00I 0.9300 . ?
C00I C00S 1.395(3) . ?
C00J H00J 0.9300 . ?
C00J C00R 1.386(3) . ?
C00K H00K 0.9300 . ?
C00K C00Z 1.384(3) . ?
C00L H00L 0.9300 . ?
C00L C00M 1.383(3) . ?
C00M H00M 0.9300 . ?
C00M C00N 1.395(2) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C011 1.397(3) . ?
C00P H00P 0.9300 . ?
C00P C010 1.392(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C00Y 1.382(3) . ?
C00R H00R 0.9300 . ?
C00R C010 1.387(3) . ?
C00S H00S 0.9300 . ?
C00S C00Y 1.390(3) . ?
C00T H00T 0.9300 . ?
C00T C00X 1.385(3) . ?
C00T C012 1.382(3) . ?
C00U H00U 0.9300 . ?
C00U C013 1.393(3) . ?
C00V H00V 0.9300 . ?
C00V C00X 1.397(3) . ?
C00W H00W 0.9300 . ?
C00W C00Z 1.396(2) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C014 1.377(3) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C013 C014 1.385(3) . ?
C014 H014 0.9300 . ?
