#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/49/7054924.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_7054924
loop_
_publ_author_name
'Marin, Luminita'
'van der Lee, Arie'
'Shova, Sergiu'
'Arvinte, Adina'
'Barboiu, Mihail'
_publ_section_title
;
 Molecular amorphous glasses toward large azomethine crystals with
 aggregation-induced emission
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              6404
_journal_paper_doi               10.1039/C5NJ01052G
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C29 H31 N, 0.0833(H3 C2 N)'
_chemical_formula_sum            'C29.166 H31.25 N1.08'
_chemical_formula_weight         396.94
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_audit_update_record
;
2015-06-05 deposited with the CCDC.
2015-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   46.312(3)
_cell_length_b                   46.312(3)
_cell_length_c                   5.6266(5)
_cell_measurement_reflns_used    1100
_cell_measurement_temperature    175
_cell_measurement_theta_max      28.8531
_cell_measurement_theta_min      4.1448
_cell_volume                     10451.1(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      175
_diffrn_detector_area_resol_mean 16.0143
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_details
;
  1 omega  -19.00   33.50   0.7500   75.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6287 -101.0000   30.0000 70

  2 omega  -39.00   28.50   0.7500   75.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6287  -88.0000 -118.0000 90

  3 omega  -12.00   22.50   0.7500   75.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6287   77.0000 -180.0000 46

  4 omega  -12.00   87.00   0.7500   75.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6287   77.0000  -30.0000 132

;
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0029066000
_diffrn_orient_matrix_UB_12      0.0119414000
_diffrn_orient_matrix_UB_13      0.0576378000
_diffrn_orient_matrix_UB_21      -0.0172069000
_diffrn_orient_matrix_UB_22      -0.0096424000
_diffrn_orient_matrix_UB_23      -0.0275566000
_diffrn_orient_matrix_UB_31      -0.0028175000
_diffrn_orient_matrix_UB_32      -0.0087756000
_diffrn_orient_matrix_UB_33      0.1086810000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.132
_diffrn_reflns_av_unetI/netI     0.4091
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -61
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            18106
_diffrn_reflns_theta_full        25.158
_diffrn_reflns_theta_max         28.917
_diffrn_reflns_theta_min         4.153
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             3848.508
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1478
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         2119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2244
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.0058815
_refine_ls_shift/su_mean         0.0001963
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.74 -9.13 -1.29 -2.61 -1.97 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0893
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0424
_reflns_limit_h_max              28
_reflns_limit_h_min              -58
_reflns_limit_k_max              61
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              0
_reflns_number_gt                2119
_reflns_number_total             5450
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.34
_oxford_diffrn_Wilson_scale      29.76
_oxford_refine_ls_r_factor_ref   0.0713
_oxford_refine_ls_scale          0.4137(9)
_oxford_reflns_number_all        5442
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            c5nj01052g1.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7054919--7054928.cif.'
_cod_original_cell_volume        10451.3(14)
_cod_original_sg_symbol_H-M      'R -3 '
_cod_database_code               7054924
#BEGIN Tags that were not found in dictionaries:
_cell_oxdiff_length_a            46.301(3)
_cell_oxdiff_length_b            46.293(4)
_cell_oxdiff_length_c            5.6263(5)
_cell_oxdiff_angle_alpha         90.001(7)
_cell_oxdiff_angle_beta          90.009(6)
_cell_oxdiff_angle_gamma         119.930(8)
_cell_oxdiff_volume              10451(1)
_montpellier_reflns_maxres       1.04
_montpellier_reflns_completeness_maxres 99.09
_montpellier_reflns_redundancy_maxres 4.44
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/3,y+2/3,z+2/3
-x+1/3,-y+2/3,-z+2/3
x+2/3,y+1/3,z+1/3
-x+2/3,-y+1/3,-z+1/3
y,-x+y,-z
-y,x-y,z
y+1/3,-x+y+2/3,-z+2/3
-y+1/3,x-y+2/3,z+2/3
y+2/3,-x+y+1/3,-z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y,-x,z
x-y,x,-z
-x+y+1/3,-x+2/3,z+2/3
x-y+1/3,x+2/3,-z+2/3
-x+y+2/3,-x+1/3,z+1/3
x-y+2/3,x+1/3,-z+1/3
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
N1 N 0.3333 0.6667 0.1667 0.0603 0.5000 Uani S T
C2 C 0.3333 0.6667 -0.037(6) 0.0464 0.2500 Uani S T
C3 C 0.3333 0.6667 -0.3333 0.1853 0.5000 Uani S T
N4 N 0.36772(7) 0.52838(7) 0.5464(5) 0.0400 1.0000 Uani . .
C5 C 0.38931(8) 0.52354(8) 0.7011(6) 0.0356 1.0000 Uani . .
C6 C 0.40005(8) 0.54226(8) 0.9065(6) 0.0417 1.0000 Uani . .
C7 C 0.42208(9) 0.53954(9) 1.0577(6) 0.0451 1.0000 Uani . .
C8 C 0.43477(8) 0.51893(8) 1.0066(6) 0.0370 1.0000 Uani . .
C9 C 0.46007(8) 0.51733(9) 1.1682(6) 0.0440 1.0000 Uani . .
C10 C 0.49571(8) 0.54546(9) 1.1321(6) 0.0413 1.0000 Uani . .
C11 C 0.51918(8) 0.54515(8) 1.3196(6) 0.0402 1.0000 Uani . .
C12 C 0.55558(8) 0.57144(8) 1.2874(6) 0.0419 1.0000 Uani . .
C13 C 0.57698(8) 0.57337(9) 1.4991(6) 0.0444 1.0000 Uani . .
C14 C 0.61411(9) 0.59651(10) 1.4667(7) 0.0531 1.0000 Uani . .
C15 C 0.63510(10) 0.59591(10) 1.6687(8) 0.0639 1.0000 Uani . .
C16 C 0.67191(11) 0.62099(13) 1.6403(9) 0.0882 1.0000 Uani . .
H162 H 0.6843 0.6183 1.7680 0.1309 1.0000 Uiso R .
H163 H 0.6753 0.6435 1.6423 0.1311 1.0000 Uiso R .
H161 H 0.6794 0.6171 1.4912 0.1312 1.0000 Uiso R .
H152 H 0.6274 0.6012 1.8147 0.0751 1.0000 Uiso R .
H151 H 0.6318 0.5736 1.6840 0.0749 1.0000 Uiso R .
H142 H 0.6177 0.6192 1.4509 0.0621 1.0000 Uiso R .
H141 H 0.6212 0.5904 1.3197 0.0624 1.0000 Uiso R .
H131 H 0.5701 0.5807 1.6369 0.0516 1.0000 Uiso R .
H132 H 0.5731 0.5510 1.5295 0.0517 1.0000 Uiso R .
H121 H 0.5573 0.5932 1.2696 0.0491 1.0000 Uiso R .
H122 H 0.5638 0.5662 1.1437 0.0491 1.0000 Uiso R .
H111 H 0.5117 0.5492 1.4706 0.0460 1.0000 Uiso R .
H112 H 0.5170 0.5230 1.3201 0.0466 1.0000 Uiso R .
H101 H 0.4965 0.5670 1.1386 0.0476 1.0000 Uiso R .
H102 H 0.5031 0.5430 0.9744 0.0478 1.0000 Uiso R .
H91 H 0.4538 0.5176 1.3317 0.0505 1.0000 Uiso R .
H92 H 0.4597 0.4966 1.1378 0.0510 1.0000 Uiso R .
C17 C 0.42394(9) 0.50023(9) 0.8017(6) 0.0448 1.0000 Uani . .
C18 C 0.40144(8) 0.50239(8) 0.6504(6) 0.0402 1.0000 Uani . .
H181 H 0.3948 0.4901 0.5095 0.0470 1.0000 Uiso R .
H171 H 0.4316 0.4855 0.7652 0.0517 1.0000 Uiso R .
H71 H 0.4284 0.5519 1.2003 0.0519 1.0000 Uiso R .
H61 H 0.3923 0.5572 0.9398 0.0488 1.0000 Uiso R .
C19 C 0.34533(8) 0.50300(9) 0.4350(6) 0.0390 1.0000 Uani . .
C20 C 0.32209(8) 0.50376(8) 0.2608(6) 0.0400 1.0000 Uani . .
C21 C 0.30986(8) 0.52640(9) 0.2783(6) 0.0419 1.0000 Uani . .
C22 C 0.31743(9) 0.54929(9) 0.4671(7) 0.0491 1.0000 Uani . .
C23 C 0.30457(9) 0.57024(10) 0.4733(8) 0.0562 1.0000 Uani . .
C24 C 0.28329(9) 0.56959(11) 0.2883(9) 0.0595 1.0000 Uani . .
C25 C 0.27494(9) 0.54760(11) 0.1109(8) 0.0587 1.0000 Uani . .
C26 C 0.28709(8) 0.52509(10) 0.0980(7) 0.0469 1.0000 Uani . .
C27 C 0.27626(9) 0.50096(10) -0.0797(7) 0.0542 1.0000 Uani . .
C28 C 0.28673(8) 0.47801(9) -0.0932(6) 0.0450 1.0000 Uani . .
C29 C 0.31077(8) 0.47971(9) 0.0752(6) 0.0430 1.0000 Uani . .
C30 C 0.32257(9) 0.45678(9) 0.0414(7) 0.0506 1.0000 Uani . .
C31 C 0.31051(10) 0.43344(10) -0.1337(7) 0.0594 1.0000 Uani . .
C32 C 0.28573(10) 0.43095(11) -0.2919(8) 0.0605 1.0000 Uani . .
C33 C 0.27446(9) 0.45238(10) -0.2726(7) 0.0583 1.0000 Uani . .
H331 H 0.2582 0.4513 -0.3777 0.0677 1.0000 Uiso R .
H321 H 0.2772 0.4142 -0.4108 0.0721 1.0000 Uiso R .
H311 H 0.3186 0.4186 -0.1474 0.0707 1.0000 Uiso R .
H301 H 0.3393 0.4583 0.1410 0.0597 1.0000 Uiso R .
H271 H 0.2611 0.5000 -0.1929 0.0632 1.0000 Uiso R .
H251 H 0.2604 0.5474 -0.0097 0.0688 1.0000 Uiso R .
H241 H 0.2749 0.5845 0.2957 0.0716 1.0000 Uiso R .
H231 H 0.3099 0.5850 0.6013 0.0656 1.0000 Uiso R .
H221 H 0.3316 0.5503 0.5883 0.0565 1.0000 Uiso R .
H191 H 0.3429 0.4815 0.4674 0.0448 1.0000 Uiso R .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_montpellier_diffrn_reflns_class_number
_montpellier_diffrn_reflns_class_d_res_high
_montpellier_diffrn_reflns_class_d_res_low
_montpellier_diffrn_reflns_class_redundancy
_montpellier_diffrn_reflns_class_av_i/ui
_diffrn_reflns_class_av_R_eq
_montpellier_diffrn_reflns_class_completeness_shell
_montpellier_diffrn_reflns_class_cumul_completeness
0 100.0 1.63 5.5 18.17 0.042 96.5 96.46
1 1.63 1.30 4.6 5.54 0.139 100.0 98.20
2 1.30 1.13 4.1 4.73 0.146 100.0 98.79
3 1.13 1.04 3.6 2.96 0.242 100.0 99.09
4 1.04 0.96 3.2 1.90 0.374 100.0 99.27
5 0.96 0.90 3.1 1.43 0.468 100.0 99.39
6 0.90 0.86 2.9 0.97 0.616 100.0 99.48
7 0.86 0.82 2.5 0.76 0.640 100.0 99.54
8 0.82 0.79 2.3 0.56 0.668 94.9 99.01
9 0.79 0.73 1.5 0.62 0.834 45.7 88.68
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C2 6_565 N1 C2 179.990 yes
N1 . C2 C3 179.993 yes
C2 18_554 C3 C2 179.993 yes
C5 . N4 C19 117.7(3) yes
N4 . C5 C6 118.3(3) yes
N4 . C5 C18 123.5(3) yes
C6 . C5 C18 118.2(3) yes
C5 . C6 C7 120.6(3) yes
C5 . C6 H61 118.5 no
C7 . C6 H61 120.9 no
C6 . C7 C8 121.6(3) yes
C6 . C7 H71 119.2 no
C8 . C7 H71 119.2 no
C7 . C8 C9 121.1(3) yes
C7 . C8 C17 117.6(3) yes
C9 . C8 C17 121.3(3) yes
C8 . C9 C10 114.4(3) yes
C8 . C9 H91 109.0 no
C10 . C9 H91 108.8 no
C8 . C9 H92 108.2 no
C10 . C9 H92 107.4 no
H91 . C9 H92 108.9 no
C9 . C10 C11 112.0(3) yes
C9 . C10 H101 109.7 no
C11 . C10 H101 108.7 no
C9 . C10 H102 108.4 no
C11 . C10 H102 109.6 no
H101 . C10 H102 108.4 no
C10 . C11 C12 115.0(3) yes
C10 . C11 H111 106.3 no
C12 . C11 H111 108.0 no
C10 . C11 H112 108.1 no
C12 . C11 H112 109.5 no
H111 . C11 H112 109.8 no
C11 . C12 C13 112.5(3) yes
C11 . C12 H121 109.0 no
C13 . C12 H121 107.8 no
C11 . C12 H122 108.3 no
C13 . C12 H122 109.9 no
H121 . C12 H122 109.4 no
C12 . C13 C14 115.0(3) yes
C12 . C13 H131 109.3 no
C14 . C13 H131 107.8 no
C12 . C13 H132 107.8 no
C14 . C13 H132 108.3 no
H131 . C13 H132 108.5 no
C13 . C14 C15 114.3(3) yes
C13 . C14 H142 107.1 no
C15 . C14 H142 108.8 no
C13 . C14 H141 108.7 no
C15 . C14 H141 108.6 no
H142 . C14 H141 109.2 no
C14 . C15 C16 113.3(4) yes
C14 . C15 H152 108.3 no
C16 . C15 H152 107.9 no
C14 . C15 H151 109.1 no
C16 . C15 H151 110.2 no
H152 . C15 H151 107.9 no
C15 . C16 H162 109.6 no
C15 . C16 H163 109.6 no
H162 . C16 H163 110.0 no
C15 . C16 H161 108.7 no
H162 . C16 H161 109.6 no
H163 . C16 H161 109.3 no
C8 . C17 C18 121.3(3) yes
C8 . C17 H171 119.4 no
C18 . C17 H171 119.4 no
C17 . C18 C5 120.7(3) yes
C17 . C18 H181 120.4 no
C5 . C18 H181 118.8 no
N4 . C19 C20 124.9(3) yes
N4 . C19 H191 118.7 no
C20 . C19 H191 116.3 no
C19 . C20 C21 122.5(3) yes
C19 . C20 C29 117.3(3) yes
C21 . C20 C29 120.1(3) yes
C20 . C21 C22 124.3(3) yes
C20 . C21 C26 118.2(3) yes
C22 . C21 C26 117.5(3) yes
C21 . C22 C23 121.1(4) yes
C21 . C22 H221 119.4 no
C23 . C22 H221 119.5 no
C22 . C23 C24 120.5(4) yes
C22 . C23 H231 119.3 no
C24 . C23 H231 120.2 no
C23 . C24 C25 119.7(4) yes
C23 . C24 H241 119.0 no
C25 . C24 H241 121.2 no
C24 . C25 C26 122.0(4) yes
C24 . C25 H251 118.3 no
C26 . C25 H251 119.7 no
C21 . C26 C25 119.0(4) yes
C21 . C26 C27 120.1(4) yes
C25 . C26 C27 120.8(4) yes
C26 . C27 C28 122.4(4) yes
C26 . C27 H271 119.3 no
C28 . C27 H271 118.3 no
C27 . C28 C29 119.1(4) yes
C27 . C28 C33 122.0(4) yes
C29 . C28 C33 118.9(4) yes
C28 . C29 C20 120.0(3) yes
C28 . C29 C30 116.5(4) yes
C20 . C29 C30 123.4(3) yes
C29 . C30 C31 122.0(4) yes
C29 . C30 H301 118.6 no
C31 . C30 H301 119.4 no
C30 . C31 C32 121.1(4) yes
C30 . C31 H311 119.2 no
C32 . C31 H311 119.7 no
C31 . C32 C33 119.5(4) yes
C31 . C32 H321 120.2 no
C33 . C32 H321 120.3 no
C28 . C33 C32 121.9(4) yes
C28 . C33 H331 117.5 no
C32 . C33 H331 120.6 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C2 6_565 1.15(4) yes
N1 C2 . 1.15(4) yes
C2 C3 . 1.67(4) yes
N4 C5 . 1.426(4) yes
N4 C19 . 1.277(4) yes
C5 C6 . 1.380(5) yes
C5 C18 . 1.381(4) yes
C6 C7 . 1.382(5) yes
C6 H61 . 0.945 no
C7 C8 . 1.378(5) yes
C7 H71 . 0.943 no
C8 C9 . 1.514(5) yes
C8 C17 . 1.377(4) yes
C9 C10 . 1.521(4) yes
C9 H91 . 0.967 no
C9 H92 . 0.967 no
C10 C11 . 1.520(4) yes
C10 H101 . 0.980 no
C10 H102 . 0.978 no
C11 C12 . 1.518(4) yes
C11 H111 . 0.970 no
C11 H112 . 0.977 no
C12 C13 . 1.523(5) yes
C12 H121 . 0.976 no
C12 H122 . 0.975 no
C13 C14 . 1.515(5) yes
C13 H131 . 0.962 no
C13 H132 . 0.975 no
C14 C15 . 1.505(5) yes
C14 H142 . 0.983 no
C14 H141 . 0.982 no
C15 C16 . 1.517(6) yes
C15 H152 . 0.973 no
C15 H151 . 0.968 no
C16 H162 . 0.966 no
C16 H163 . 0.974 no
C16 H161 . 0.958 no
C17 C18 . 1.387(5) yes
C17 H171 . 0.936 no
C18 H181 . 0.935 no
C19 C20 . 1.469(5) yes
C19 H191 . 0.960 no
C20 C21 . 1.423(5) yes
C20 C29 . 1.422(5) yes
C21 C22 . 1.415(5) yes
C21 C26 . 1.442(5) yes
C22 C23 . 1.370(5) yes
C22 H221 . 0.932 no
C23 C24 . 1.423(6) yes
C23 H231 . 0.938 no
C24 C25 . 1.338(6) yes
C24 H241 . 0.948 no
C25 C26 . 1.413(5) yes
C25 H251 . 0.953 no
C26 C27 . 1.393(5) yes
C27 C28 . 1.373(5) yes
C27 H271 . 0.932 no
C28 C29 . 1.433(5) yes
C28 C33 . 1.441(5) yes
C29 C30 . 1.429(5) yes
C30 C31 . 1.360(5) yes
C30 H301 . 0.931 no
C31 C32 . 1.411(5) yes
C31 H311 . 0.934 no
C32 C33 . 1.337(6) yes
C32 H321 . 0.948 no
C33 H331 . 0.938 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C22 H221 N4 122.60(12) 0.932 2.362 2.969(6) yes
#BEGIN Loops that were not found in dictionaries:
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
25 27 4 x
-20 18 7 x
-54 42 3 x
-23 12 7 x
-22 19 7 x
-37 23 6 x
-36 24 6 x
-53 50 2 x
#END Loops that were not found in dictionaries
