#------------------------------------------------------------------------------
#$Date: 2019-10-02 10:19:43 +0300 (Wed, 02 Oct 2019) $
#$Revision: 219006 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/42/7234288.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_7234288
loop_
_publ_author_name
'Poopathy Kathirgamanathan'
'Sivagnanasundram Surendrakumar'
'Seenivasagam Ravichandran'
'Muttulingam Kumaraverl'
'Juan Antipan Lara'
'Subramaniam Ganeshamurugan'
'Lisa M. Bushby'
'Jeremiah P. Tidey'
'Alexander J. Blake'
_publ_section_title
;
 Energy level tuning of blue emitting and electron transporting vinylene
 bis(vinyl quinolinyl)benzene derivatives: synthesis, characterisation,
 thin film characterisation and performance in OLEDs
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6652
_journal_page_last               6667
_journal_paper_doi               10.1039/C5TC00932D
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C28 H20 N2'
_chemical_formula_sum            'C28 H20 N2'
_chemical_formula_weight         384.46
_chemical_name_systematic        'bis (vinyl quinolinyl)bBenzene'
_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     direct
_cell_angle_alpha                102.184(6)
_cell_angle_beta                 90.398(7)
_cell_angle_gamma                91.768(7)
_cell_formula_units_Z            2
_cell_length_a                   3.9847(4)
_cell_length_b                   11.5962(8)
_cell_length_c                   21.0935(13)
_cell_measurement_reflns_used    4100
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      70.0090
_cell_measurement_theta_min      4.2870
_cell_volume                     952.18(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
MERCURY, C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, 
G. P. Shields, R. Taylor, M. Towler and J. van de Streek, 
J. Appl. Crystallogr. 2006, 39, 453
;
_computing_publication_material
;
OLEX2, L. J. Bourhis, O. V. Dolomanov, R. J. Gildea, J. A. K. Howard
and H. Puschmann, Acta Crystallogr., Sect. A 2015, 71, 59. 
;
_computing_structure_refinement
;
SHELXL, G. M. Sheldrick, Acta Crystallogr., Sect. A 2015, 71, 3.
;
_computing_structure_solution
;
SHELXS, G. M. Sheldrick, Acta Crystallogr., Sect. A 2008, 64, 112.
;
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector_area_resol_mean 8.0750
_diffrn_measured_fraction_theta_full 0.9965
_diffrn_measured_fraction_theta_max 0.9870
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   17.00   49.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000   30.0000 32

#__ type_ start__ end____ width___ exp.time_
  2 omega  -32.00    1.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000    0.0000 33

#__ type_ start__ end____ width___ exp.time_
  3 omega   22.00   69.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
  4 omega -135.00    8.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -53.5000  -12.0000  -30.0000 143

#__ type_ start__ end____ width___ exp.time_
  5 omega -132.00 -107.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -53.5000 -104.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega -130.00 -105.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -53.5000 -123.0000 -131.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega  -81.00   16.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -53.5000   61.0000  -60.0000 97

#__ type_ start__ end____ width___ exp.time_
  8 omega -133.00 -108.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -53.5000  -95.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega  -42.00    6.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -53.5000   30.0000 -180.0000 48

#__ type_ start__ end____ width___ exp.time_
 10 omega  -89.00  -18.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -53.5000   77.0000  120.0000 71

#__ type_ start__ end____ width___ exp.time_
 11 omega  -20.00   25.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -53.5000   30.0000  -60.0000 45

#__ type_ start__ end____ width___ exp.time_
 12 omega   23.00   50.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000 -125.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 13 omega   61.00  120.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000 -125.0000 -150.0000 59

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00   96.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 15 omega   42.00   70.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
 16 omega   76.00  103.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -123.0000 -131.0000 27

#__ type_ start__ end____ width___ exp.time_
 17 omega   50.00  104.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000 -120.0000 54

#__ type_ start__ end____ width___ exp.time_
 18 omega   50.00   84.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
 19 omega   61.00   88.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 20 omega   54.00   81.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 21 omega  134.00  177.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  138.0000  150.0000 43

#__ type_ start__ end____ width___ exp.time_
 22 omega   88.00  175.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000    0.0000 87

#__ type_ start__ end____ width___ exp.time_
 23 omega   93.00  122.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  138.0000  150.0000 29

#__ type_ start__ end____ width___ exp.time_
 24 omega   39.00   72.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000 -180.0000 33

#__ type_ start__ end____ width___ exp.time_
 25 omega   43.00  104.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000   60.0000 61

#__ type_ start__ end____ width___ exp.time_
 26 omega   35.00  157.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -92.0000 -120.0000 122

#__ type_ start__ end____ width___ exp.time_
 27 omega   82.00  126.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000   60.0000 44

#__ type_ start__ end____ width___ exp.time_
 28 omega  143.00  176.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000   60.0000 33

#__ type_ start__ end____ width___ exp.time_
 29 omega   78.00  178.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -12.0000  -30.0000 100

#__ type_ start__ end____ width___ exp.time_
 30 omega   54.00  124.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -92.0000   60.0000 70

#__ type_ start__ end____ width___ exp.time_
 31 omega  -37.00   75.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000   90.0000 112

#__ type_ start__ end____ width___ exp.time_
 32 omega  -37.00   75.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -180.0000 112

#__ type_ start__ end____ width___ exp.time_
 33 omega -130.00  -73.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -53.5000 -125.0000  -30.0000 57

#__ type_ start__ end____ width___ exp.time_
 34 omega -132.00  -79.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -53.5000  -92.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
 35 omega    5.00  135.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   30.0000 -120.0000 130

#__ type_ start__ end____ width___ exp.time_
 36 omega   19.00  131.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000    0.0000 112

#__ type_ start__ end____ width___ exp.time_
 37 omega   19.00  131.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000   60.0000 112

#__ type_ start__ end____ width___ exp.time_
 38 omega   19.00  131.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000  -60.0000 112

#__ type_ start__ end____ width___ exp.time_
 39 omega   23.00  120.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000 -125.0000  -90.0000 97

#__ type_ start__ end____ width___ exp.time_
 40 omega   19.00  131.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000 -150.0000 112

#__ type_ start__ end____ width___ exp.time_
 41 omega   19.00  131.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000  -90.0000 112

#__ type_ start__ end____ width___ exp.time_
 42 omega   19.00  131.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000  120.0000 112

#__ type_ start__ end____ width___ exp.time_
 43 omega   81.00  178.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000   90.0000 97

#__ type_ start__ end____ width___ exp.time_
 44 omega   72.00  178.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   38.0000 -120.0000 106

#__ type_ start__ end____ width___ exp.time_
 45 omega   50.00  178.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   25.0000 -180.0000 128

#__ type_ start__ end____ width___ exp.time_
 46 omega   72.00  162.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   38.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
 47 omega   32.00  113.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -104.0000  -90.0000 81

#__ type_ start__ end____ width___ exp.time_
 48 omega   75.00  178.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  -60.0000 103

#__ type_ start__ end____ width___ exp.time_
 49 omega   72.00  178.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   38.0000 -150.0000 106

#__ type_ start__ end____ width___ exp.time_
 50 omega   72.00  178.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   38.0000  -60.0000 106

#__ type_ start__ end____ width___ exp.time_
 51 omega   75.00  178.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000    0.0000 103

#__ type_ start__ end____ width___ exp.time_
 52 omega   32.00   94.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000  -90.0000 62
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0186274000
_diffrn_orient_matrix_UB_12      0.1332113000
_diffrn_orient_matrix_UB_13      0.0019853000
_diffrn_orient_matrix_UB_21      -0.0314013000
_diffrn_orient_matrix_UB_22      0.0240816000
_diffrn_orient_matrix_UB_23      0.0743517000
_diffrn_orient_matrix_UB_31      0.3851151000
_diffrn_orient_matrix_UB_32      0.0129230000
_diffrn_orient_matrix_UB_33      0.0071918000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10983
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.046
_diffrn_reflns_theta_min         3.902
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  1.035
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       plate
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.1188
_exptl_crystal_size_mid          0.0667
_exptl_crystal_size_min          0.0245
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0668
_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)+(0.0570P)²+0.7801P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1700
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2512
_reflns_number_total             3557
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-6652.cif
_cod_data_source_block           E278-ST
_cod_database_code               7234288
_chemical_oxdiff_formula         'C28 H20 N2'
_chemical_oxdiff_usercomment
;
PKAJBB, 12752, for PK / AJB, yellow trapezoidal plate mounted in 
light fomblin on micromount
;
_reflns_odcompleteness_completeness 99.65
_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:
 C14(H14), C15(H15), C24(H24), C12(H12), C4(H4), C18(H18), C29(H29), C26(H26),
 C19(H19), C21(H21), C3(H3), C9(H9), C7(H7), C23(H23), C6(H6), C22(H22), C8(H8),
  C27(H27), C30(H30), C11(H11)
;
_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.
;
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
N1 N 0.2484(6) 0.89095(19) 0.24814(11) 0.0235(5) Uani 1 1 d . . . . .
N16 N 1.3898(6) 0.59082(19) 0.72426(11) 0.0242(5) Uani 1 1 d . . . . .
C13 C 0.0560(7) 0.9646(2) 0.05948(13) 0.0231(6) Uani 1 1 d . . . . .
C14 C -0.1386(7) 0.8941(2) 0.00967(13) 0.0240(6) Uani 1 1 d . . . . .
H14 H -0.2319 0.8227 0.0156 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1975(7) 0.7594(2) 0.32446(13) 0.0245(6) Uani 1 1 d . . . . .
C15 C 0.1941(7) 1.0712(2) 0.04793(13) 0.0235(6) Uani 1 1 d . . . . .
H15 H 0.3261 1.1195 0.0800 0.028 Uiso 1 1 calc R U . . .
C10 C 0.3157(7) 0.8654(2) 0.30691(13) 0.0226(6) Uani 1 1 d . . . . .
C24 C 1.3279(7) 0.5700(2) 0.60983(14) 0.0282(6) Uani 1 1 d . . . . .
H24 H 1.4309 0.4976 0.6040 0.034 Uiso 1 1 calc R U . . .
C12 C 0.1236(7) 0.9325(2) 0.12141(13) 0.0241(6) Uani 1 1 d . . . . .
H12 H 0.2762 0.9811 0.1492 0.029 Uiso 1 1 calc R U . . .
C4 C 0.0070(7) 0.6780(2) 0.27773(14) 0.0269(6) Uani 1 1 d . . . . .
H4 H -0.0735 0.6072 0.2869 0.032 Uiso 1 1 calc R U . . .
C18 C 1.1890(7) 0.7645(2) 0.79596(14) 0.0265(6) Uani 1 1 d . . . . .
H18 H 1.1639 0.8063 0.8383 0.032 Uiso 1 1 calc R U . . .
C28 C 1.4369(7) 0.5597(2) 0.94892(13) 0.0229(6) Uani 1 1 d . . . . .
C29 C 1.3352(7) 0.6046(2) 1.01248(13) 0.0242(6) Uani 1 1 d . . . . .
H29 H 1.2235 0.6754 1.0215 0.029 Uiso 1 1 calc R U . . .
C26 C 1.4456(7) 0.5944(2) 0.83597(13) 0.0244(6) Uani 1 1 d . . . . .
H26 H 1.5901 0.5321 0.8247 0.029 Uiso 1 1 calc R U . . .
C19 C 1.0831(7) 0.8106(2) 0.74542(14) 0.0257(6) Uani 1 1 d . . . . .
H19 H 0.9864 0.8842 0.7530 0.031 Uiso 1 1 calc R U . . .
C25 C 1.2807(7) 0.6360(2) 0.67298(13) 0.0234(6) Uani 1 1 d . . . . .
C21 C 1.0110(7) 0.7846(2) 0.62600(14) 0.0282(6) Uani 1 1 d . . . . .
H21 H 0.9027 0.8558 0.6310 0.034 Uiso 1 1 calc R U . . .
C20 C 1.1212(7) 0.7459(2) 0.68129(13) 0.0235(6) Uani 1 1 d . . . . .
C17 C 1.3389(7) 0.6518(2) 0.78374(13) 0.0240(6) Uani 1 1 d . . . . .
C3 C -0.0571(7) 0.7044(2) 0.21917(14) 0.0269(6) Uani 1 1 d . . . . .
H3 H -0.1821 0.6515 0.1879 0.032 Uiso 1 1 calc R U . . .
C2 C 0.0667(7) 0.8130(2) 0.20543(13) 0.0233(6) Uani 1 1 d . . . . .
C9 C 0.5120(7) 0.9481(2) 0.35229(14) 0.0260(6) Uani 1 1 d . . . . .
H9 H 0.5955 1.0164 0.3408 0.031 Uiso 1 1 calc R U . . .
C7 C 0.4583(8) 0.8240(3) 0.43026(14) 0.0312(7) Uani 1 1 d . . . . .
H7 H 0.5055 0.8111 0.4714 0.037 Uiso 1 1 calc R U . . .
C23 C 1.2245(7) 0.6108(3) 0.55709(14) 0.0301(6) Uani 1 1 d . . . . .
H23 H 1.2618 0.5671 0.5156 0.036 Uiso 1 1 calc R U . . .
C6 C 0.2728(7) 0.7423(2) 0.38744(14) 0.0295(6) Uani 1 1 d . . . . .
H6 H 0.1941 0.6740 0.3997 0.035 Uiso 1 1 calc R U . . .
C22 C 1.0606(7) 0.7194(3) 0.56526(15) 0.0303(7) Uani 1 1 d . . . . .
H22 H 0.9868 0.7463 0.5292 0.036 Uiso 1 1 calc R U . . .
C8 C 0.5806(8) 0.9291(3) 0.41255(15) 0.0309(7) Uani 1 1 d . . . . .
H8 H 0.7073 0.9848 0.4420 0.037 Uiso 1 1 calc R U . . .
C27 C 1.3558(7) 0.6229(2) 0.89793(14) 0.0255(6) Uani 1 1 d . . . . .
H27 H 1.2286 0.6898 0.9100 0.031 Uiso 1 1 calc R U . . .
C30 C 1.3955(7) 0.5473(2) 1.06226(13) 0.0245(6) Uani 1 1 d . . . . .
H30 H 1.3241 0.5800 1.1039 0.029 Uiso 1 1 calc R U . . .
C11 C -0.0111(7) 0.8402(2) 0.14265(13) 0.0250(6) Uani 1 1 d . . . . .
H11 H -0.1639 0.7904 0.1156 0.030 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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 0 -13 0.0148 0.0017 0.0004 -13.0053 -0.0258 -0.9670 -0.0929
0 0 13 0.0098 -0.0017 -0.0004 13.0053 0.0258 0.9670 0.0929
-2 -2 -1 0.0482 -2.0014 -1.9941 -1.0071 -0.2304 -0.0601 -0.8038
2 2 1 0.0354 2.0014 1.9941 1.0071 0.2304 0.0601 0.8038
0 7 -2 0.0279 0.0002 6.9940 -1.9984 0.9277 0.0198 0.0761
0 -7 1 0.0377 -0.0000 -6.9940 0.9980 -0.9297 -0.0942 -0.0832
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
C2 N1 C10 118.2(2) . .
C17 N16 C25 118.3(2) . .
C14 C13 C15 117.3(2) . .
C14 C13 C12 123.6(2) . .
C15 C13 C12 119.1(3) . .
C13 C14 H14 119.5 . .
C15 C14 C13 121.1(2) 2_575 .
C15 C14 H14 119.5 2_575 .
C4 C5 C10 117.5(2) . .
C4 C5 C6 123.9(3) . .
C6 C5 C10 118.6(3) . .
C13 C15 H15 119.2 . .
C14 C15 C13 121.6(3) 2_575 .
C14 C15 H15 119.2 2_575 .
N1 C10 C5 122.8(3) . .
N1 C10 C9 118.2(2) . .
C9 C10 C5 118.9(2) . .
C25 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C23 C24 C25 120.7(3) . .
C13 C12 H12 116.5 . .
C11 C12 C13 126.9(3) . .
C11 C12 H12 116.5 . .
C5 C4 H4 120.5 . .
C3 C4 C5 119.1(2) . .
C3 C4 H4 120.5 . .
C19 C18 H18 120.1 . .
C19 C18 C17 119.8(3) . .
C17 C18 H18 120.1 . .
C29 C28 C27 119.4(2) . .
C29 C28 C30 116.9(2) . 2_867
C30 C28 C27 123.7(3) 2_867 .
C28 C29 H29 119.0 . .
C30 C29 C28 122.1(2) . .
C30 C29 H29 119.0 . .
C17 C26 H26 116.8 . .
C27 C26 H26 116.8 . .
C27 C26 C17 126.4(3) . .
C18 C19 H19 120.3 . .
C18 C19 C20 119.4(2) . .
C20 C19 H19 120.3 . .
N16 C25 C24 118.3(2) . .
N16 C25 C20 122.6(2) . .
C24 C25 C20 119.1(3) . .
C20 C21 H21 119.5 . .
C22 C21 H21 119.5 . .
C22 C21 C20 121.0(3) . .
C19 C20 C25 117.5(2) . .
C21 C20 C19 123.6(3) . .
C21 C20 C25 118.9(3) . .
N16 C17 C18 122.3(3) . .
N16 C17 C26 115.0(2) . .
C18 C17 C26 122.7(2) . .
C4 C3 H3 119.9 . .
C4 C3 C2 120.2(3) . .
C2 C3 H3 119.9 . .
N1 C2 C3 122.2(3) . .
N1 C2 C11 118.7(2) . .
C3 C2 C11 119.1(3) . .
C10 C9 H9 119.5 . .
C8 C9 C10 121.1(3) . .
C8 C9 H9 119.5 . .
C6 C7 H7 119.8 . .
C6 C7 C8 120.4(3) . .
C8 C7 H7 119.8 . .
C24 C23 H23 119.9 . .
C24 C23 C22 120.3(3) . .
C22 C23 H23 119.9 . .
C5 C6 H6 119.4 . .
C7 C6 C5 121.1(3) . .
C7 C6 H6 119.4 . .
C21 C22 C23 119.9(3) . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C9 C8 C7 119.9(3) . .
C9 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C28 C27 H27 116.7 . .
C26 C27 C28 126.6(3) . .
C26 C27 H27 116.7 . .
C28 C30 H30 119.5 2_867 .
C29 C30 C28 121.0(3) . 2_867
C29 C30 H30 119.5 . .
C12 C11 C2 124.3(3) . .
C12 C11 H11 117.9 . .
C2 C11 H11 117.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C10 1.361(3) .
N1 C2 1.326(4) .
N16 C25 1.371(4) .
N16 C17 1.324(4) .
C13 C14 1.400(4) .
C13 C15 1.407(3) .
C13 C12 1.457(4) .
C14 H14 0.9300 .
C14 C15 1.377(4) 2_575
C5 C10 1.424(3) .
C5 C4 1.411(4) .
C5 C6 1.415(4) .
C15 C14 1.377(4) 2_575
C15 H15 0.9300 .
C10 C9 1.415(4) .
C24 H24 0.9300 .
C24 C25 1.406(4) .
C24 C23 1.364(4) .
C12 H12 0.9300 .
C12 C11 1.343(4) .
C4 H4 0.9300 .
C4 C3 1.358(4) .
C18 H18 0.9300 .
C18 C19 1.360(4) .
C18 C17 1.429(4) .
C28 C29 1.400(4) .
C28 C27 1.463(4) .
C28 C30 1.404(4) 2_867
C29 H29 0.9300 .
C29 C30 1.380(4) .
C26 H26 0.9300 .
C26 C17 1.469(4) .
C26 C27 1.333(4) .
C19 H19 0.9300 .
C19 C20 1.414(4) .
C25 C20 1.420(4) .
C21 H21 0.9300 .
C21 C20 1.407(4) .
C21 C22 1.362(4) .
C3 H3 0.9300 .
C3 C2 1.425(4) .
C2 C11 1.458(4) .
C9 H9 0.9300 .
C9 C8 1.362(4) .
C7 H7 0.9300 .
C7 C6 1.359(4) .
C7 C8 1.421(4) .
C23 H23 0.9300 .
C23 C22 1.416(4) .
C6 H6 0.9300 .
C22 H22 0.9300 .
C8 H8 0.9300 .
C27 H27 0.9300 .
C30 C28 1.404(4) 2_867
C30 H30 0.9300 .
C11 H11 0.9300 .
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
N1 C10 C9 C8 178.2(3) . . . .
N1 C2 C11 C12 8.8(4) . . . .
N16 C25 C20 C19 1.4(4) . . . .
N16 C25 C20 C21 -178.8(3) . . . .
C13 C12 C11 C2 -179.9(3) . . . .
C14 C13 C15 C14 0.6(4) . . . 2_575
C14 C13 C12 C11 -7.0(4) . . . .
C5 C10 C9 C8 -1.8(4) . . . .
C5 C4 C3 C2 -0.1(4) . . . .
C15 C13 C14 C15 -0.6(4) . . . 2_575
C15 C13 C12 C11 173.6(3) . . . .
C10 N1 C2 C3 -0.2(4) . . . .
C10 N1 C2 C11 179.1(2) . . . .
C10 C5 C4 C3 -0.6(4) . . . .
C10 C5 C6 C7 -1.0(4) . . . .
C10 C9 C8 C7 0.9(4) . . . .
C24 C25 C20 C19 -179.0(3) . . . .
C24 C25 C20 C21 0.9(4) . . . .
C24 C23 C22 C21 1.2(4) . . . .
C12 C13 C14 C15 -180.0(3) . . . 2_575
C12 C13 C15 C14 180.0(3) . . . 2_575
C4 C5 C10 N1 1.0(4) . . . .
C4 C5 C10 C9 -179.0(2) . . . .
C4 C5 C6 C7 179.9(3) . . . .
C4 C3 C2 N1 0.5(4) . . . .
C4 C3 C2 C11 -178.8(3) . . . .
C18 C19 C20 C25 -2.0(4) . . . .
C18 C19 C20 C21 178.1(3) . . . .
C28 C29 C30 C28 0.0(5) . . . 2_867
C29 C28 C27 C26 177.1(3) . . . .
C19 C18 C17 N16 2.2(4) . . . .
C19 C18 C17 C26 -177.3(3) . . . .
C25 N16 C17 C18 -2.9(4) . . . .
C25 N16 C17 C26 176.7(2) . . . .
C25 C24 C23 C22 -1.4(4) . . . .
C20 C21 C22 C23 0.2(4) . . . .
C17 N16 C25 C24 -178.6(2) . . . .
C17 N16 C25 C20 1.1(4) . . . .
C17 C18 C19 C20 0.4(4) . . . .
C17 C26 C27 C28 174.1(3) . . . .
C3 C2 C11 C12 -171.8(3) . . . .
C2 N1 C10 C5 -0.5(4) . . . .
C2 N1 C10 C9 179.5(2) . . . .
C23 C24 C25 N16 -179.9(3) . . . .
C23 C24 C25 C20 0.4(4) . . . .
C6 C5 C10 N1 -178.2(3) . . . .
C6 C5 C10 C9 1.8(4) . . . .
C6 C5 C4 C3 178.5(3) . . . .
C6 C7 C8 C9 -0.1(4) . . . .
C22 C21 C20 C19 178.7(3) . . . .
C22 C21 C20 C25 -1.2(4) . . . .
C8 C7 C6 C5 0.1(4) . . . .
C27 C28 C29 C30 178.1(3) . . . .
C27 C26 C17 N16 -163.7(3) . . . .
C27 C26 C17 C18 15.9(5) . . . .
C30 C28 C29 C30 0.0(5) 2_867 . . .
C30 C28 C27 C26 -4.9(5) 2_867 . . .
