#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:06:10 +0200 (lun 05 de jul de 2021) $
#$Revision: 267222 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/06/7060684.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_7060684
loop_
_publ_author_name
'Ge, Yuxi'
'Huang, Bin'
_publ_section_title
;
 Light-emitting analogues based on triphenylamine modified quinoxaline and
 pyridine[2,3-b]pyrazine exhibiting different mechanochromic luminescence
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11304
_journal_page_last               11312
_journal_paper_doi               10.1039/D1NJ01350E
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C38 H27 N3'
_chemical_formula_sum            'C38 H27 N3'
_chemical_formula_weight         525.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-05-19
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2021-02-25 deposited with the CCDC.	2021-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.868(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.2398(13)
_cell_length_b                   8.8918(6)
_cell_length_c                   18.0426(9)
_cell_measurement_reflns_used    4081
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.37
_cell_volume                     2753.5(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1305
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48095
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.378
_diffrn_reflns_theta_min         2.258
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0760 before and 0.0702 after correction.
The Ratio of minimum to maximum transmission is 0.8610.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0492
_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)+(0.0544P)²+0.5284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1278
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3551
_reflns_number_total             5629
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01350e2.cif
_cod_data_source_block           mo_0519_1_0ma
_cod_depositor_comments
'Adding full bibliography for 7060684--7060687.cif.'
_cod_database_code               7060684
_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.
;
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.985
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00B(H00B), C00C(H00C), C00D(H00D), C00G(H00G), C00H(H00H),
 C00I(H00I), C00K(H00K), C00L(H00L), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C015(H015)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.66757(10) 0.33103(19) 0.53722(9) 0.0241(4) Uani 1 1 d . . . . .
N002 N 0.73264(10) 0.33740(19) 0.71164(9) 0.0245(4) Uani 1 1 d . . . . .
N003 N 0.29153(10) 0.3183(2) 0.76803(10) 0.0305(4) Uani 1 1 d . . . . .
C004 C 0.86184(11) 0.3095(2) 0.72762(11) 0.0220(4) Uani 1 1 d . . . . .
C005 C 0.74356(12) 0.3293(2) 0.58383(11) 0.0218(4) Uani 1 1 d . . . . .
C006 C 0.77683(12) 0.3266(2) 0.67317(11) 0.0222(4) Uani 1 1 d . . . . .
C007 C 0.62142(12) 0.3341(2) 0.57649(11) 0.0227(4) Uani 1 1 d . . . . .
C008 C 0.46775(12) 0.3551(2) 0.68997(12) 0.0244(4) Uani 1 1 d . . . . .
C009 C 0.85143(12) 0.4379(2) 0.55816(12) 0.0250(5) Uani 1 1 d . . . . .
H009 H 0.866578 0.499322 0.606046 0.030 Uiso 1 1 calc R U . . .
C00A C 0.79082(12) 0.3357(2) 0.53751(11) 0.0229(4) Uani 1 1 d . . . . .
C00B C 0.88999(12) 0.4509(2) 0.50950(12) 0.0289(5) Uani 1 1 d . . . . .
H00B H 0.930654 0.522492 0.523462 0.035 Uiso 1 1 calc R U . . .
C00C C 0.60332(12) 0.3505(2) 0.70164(12) 0.0259(5) Uani 1 1 d . . . . .
H00C H 0.624834 0.355826 0.760451 0.031 Uiso 1 1 calc R U . . .
C00D C 0.89871(12) 0.4034(2) 0.79608(11) 0.0249(5) Uani 1 1 d . . . . .
H00D H 0.869675 0.479622 0.806554 0.030 Uiso 1 1 calc R U . . .
C00E C 0.65360(12) 0.3424(2) 0.66400(11) 0.0233(4) Uani 1 1 d . . . . .
C00F C 0.21624(12) 0.2834(2) 0.70454(12) 0.0278(5) Uani 1 1 d . . . . .
C00G C 0.39795(12) 0.4346(2) 0.65004(12) 0.0256(5) Uani 1 1 d . . . . .
H00G H 0.388978 0.494401 0.602937 0.031 Uiso 1 1 calc R U . . .
C00H C 0.77000(12) 0.2452(2) 0.46722(12) 0.0275(5) Uani 1 1 d . . . . .
H00H H 0.728236 0.175790 0.451987 0.033 Uiso 1 1 calc R U . . .
C00I C 0.34147(12) 0.4282(2) 0.67752(12) 0.0277(5) Uani 1 1 d . . . . .
H00I H 0.294962 0.485254 0.650272 0.033 Uiso 1 1 calc R U . . .
C00J C 0.52392(12) 0.3508(2) 0.65461(12) 0.0246(4) Uani 1 1 d . . . . .
C00K C 0.49305(12) 0.3409(2) 0.56648(12) 0.0277(5) Uani 1 1 d . . . . .
H00K H 0.438167 0.340276 0.533190 0.033 Uiso 1 1 calc R U . . .
C00L C 0.48023(12) 0.2717(3) 0.76063(12) 0.0289(5) Uani 1 1 d . . . . .
H00L H 0.528521 0.221406 0.790849 0.035 Uiso 1 1 calc R U . . .
C00M C 0.35297(12) 0.3377(2) 0.74529(12) 0.0263(5) Uani 1 1 d . . . . .
C00N C 0.20808(13) 0.1921(2) 0.63843(12) 0.0291(5) Uani 1 1 d . . . . .
H00N H 0.252973 0.149855 0.637355 0.035 Uiso 1 1 calc R U . . .
C00O C 0.42309(12) 0.2614(3) 0.78712(12) 0.0298(5) Uani 1 1 d . . . . .
H00O H 0.431934 0.201674 0.834229 0.036 Uiso 1 1 calc R U . . .
C00P C 0.90559(12) 0.1972(2) 0.71409(12) 0.0289(5) Uani 1 1 d . . . . .
H00P H 0.881350 0.131906 0.667688 0.035 Uiso 1 1 calc R U . . .
C00Q C 0.26620(13) 0.2520(3) 0.88525(13) 0.0316(5) Uani 1 1 d . . . . .
H00Q H 0.230406 0.176919 0.852357 0.038 Uiso 1 1 calc R U . . .
C00R C 0.54034(12) 0.3322(2) 0.52914(12) 0.0287(5) Uani 1 1 d . . . . .
H00R H 0.518221 0.324822 0.470349 0.034 Uiso 1 1 calc R U . . .
C00S C 0.97732(12) 0.3869(2) 0.84911(12) 0.0289(5) Uani 1 1 d . . . . .
H00S H 1.002049 0.452526 0.895264 0.035 Uiso 1 1 calc R U . . .
C00T C 0.35969(13) 0.4449(2) 0.90187(13) 0.0318(5) Uani 1 1 d . . . . .
H00T H 0.387450 0.503785 0.880159 0.038 Uiso 1 1 calc R U . . .
C00U C 0.80945(13) 0.2556(3) 0.41972(12) 0.0318(5) Uani 1 1 d . . . . .
H00U H 0.795721 0.191739 0.372948 0.038 Uiso 1 1 calc R U . . .
C00V C 0.98395(13) 0.1803(3) 0.76778(13) 0.0336(5) Uani 1 1 d . . . . .
H00V H 1.013112 0.103123 0.758252 0.040 Uiso 1 1 calc R U . . .
C00W C 0.86917(13) 0.3594(2) 0.44048(13) 0.0307(5) Uani 1 1 d . . . . .
H00W H 0.895824 0.367892 0.407365 0.037 Uiso 1 1 calc R U . . .
C00X C 0.13489(13) 0.1623(3) 0.57414(13) 0.0346(5) Uani 1 1 d . . . . .
H00X H 0.130009 0.101358 0.528804 0.042 Uiso 1 1 calc R U . . .
C00Y C 0.30589(12) 0.3383(2) 0.85170(12) 0.0273(5) Uani 1 1 d . . . . .
C00Z C 1.01995(13) 0.2750(3) 0.83509(13) 0.0323(5) Uani 1 1 d . . . . .
H00Z H 1.073834 0.263464 0.871682 0.039 Uiso 1 1 calc R U . . .
C010 C 0.37282(14) 0.4652(3) 0.98310(13) 0.0359(5) Uani 1 1 d . . . . .
H010 H 0.410307 0.536821 1.017077 0.043 Uiso 1 1 calc R U . . .
C011 C 0.14960(13) 0.3418(3) 0.70587(13) 0.0329(5) Uani 1 1 d . . . . .
H011 H 0.154179 0.404159 0.750627 0.039 Uiso 1 1 calc R U . . .
C012 C 0.27894(13) 0.2757(3) 0.96628(13) 0.0350(5) Uani 1 1 d . . . . .
H012 H 0.250950 0.218057 0.988259 0.042 Uiso 1 1 calc R U . . .
C013 C 0.07669(13) 0.3092(3) 0.64199(14) 0.0376(6) Uani 1 1 d . . . . .
H013 H 0.031488 0.347874 0.643854 0.045 Uiso 1 1 calc R U . . .
C014 C 0.06888(14) 0.2210(3) 0.57561(14) 0.0368(6) Uani 1 1 d . . . . .
H014 H 0.018746 0.200821 0.531465 0.044 Uiso 1 1 calc R U . . .
C015 C 0.33209(14) 0.3825(3) 1.01556(14) 0.0354(6) Uani 1 1 d . . . . .
H015 H 0.340483 0.398799 1.071024 0.043 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 0.0033 0.0016 '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 0.0061 0.0033 '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
C005 N001 C007 117.65(16) . . ?
C006 N002 C00E 117.93(16) . . ?
C00F N003 C00M 118.14(15) . . ?
C00F N003 C00Y 121.64(17) . . ?
C00Y N003 C00M 120.20(17) . . ?
C00D C004 C006 119.52(17) . . ?
C00D C004 C00P 118.60(19) . . ?
C00P C004 C006 121.83(18) . . ?
N001 C005 C006 121.22(17) . . ?
N001 C005 C00A 115.13(16) . . ?
C006 C005 C00A 123.61(18) . . ?
N002 C006 C004 115.90(16) . . ?
N002 C006 C005 121.36(18) . . ?
C005 C006 C004 122.73(16) . . ?
N001 C007 C00E 121.47(18) . . ?
N001 C007 C00R 119.36(16) . . ?
C00R C007 C00E 119.16(17) . . ?
C00G C008 C00J 120.63(17) . . ?
C00G C008 C00L 117.89(18) . . ?
C00L C008 C00J 121.33(18) . . ?
C00A C009 H009 119.7 . . ?
C00B C009 H009 119.7 . . ?
C00B C009 C00A 120.60(19) . . ?
C009 C00A C005 121.74(17) . . ?
C009 C00A C00H 118.74(18) . . ?
C00H C00A C005 119.31(18) . . ?
C009 C00B H00B 120.0 . . ?
C00W C00B C009 120.0(2) . . ?
C00W C00B H00B 120.0 . . ?
C00E C00C H00C 119.5 . . ?
C00J C00C H00C 119.5 . . ?
C00J C00C C00E 121.05(17) . . ?
C004 C00D H00D 119.7 . . ?
C00S C00D C004 120.64(19) . . ?
C00S C00D H00D 119.7 . . ?
N002 C00E C007 120.11(17) . . ?
N002 C00E C00C 120.51(17) . . ?
C00C C00E C007 119.35(18) . . ?
C00N C00F N003 119.92(19) . . ?
C00N C00F C011 118.9(2) . . ?
C011 C00F N003 121.12(19) . . ?
C008 C00G H00G 119.3 . . ?
C00I C00G C008 121.49(18) . . ?
C00I C00G H00G 119.3 . . ?
C00A C00H H00H 119.6 . . ?
C00U C00H C00A 120.8(2) . . ?
C00U C00H H00H 119.6 . . ?
C00G C00I H00I 120.1 . . ?
C00G C00I C00M 119.89(19) . . ?
C00M C00I H00I 120.1 . . ?
C00C C00J C008 123.93(17) . . ?
C00C C00J C00K 118.39(18) . . ?
C00K C00J C008 117.64(18) . . ?
C00J C00K H00K 119.3 . . ?
C00R C00K C00J 121.47(19) . . ?
C00R C00K H00K 119.3 . . ?
C008 C00L H00L 119.6 . . ?
C00O C00L C008 120.9(2) . . ?
C00O C00L H00L 119.6 . . ?
C00I C00M N003 119.89(19) . . ?
C00O C00M N003 120.80(18) . . ?
C00O C00M C00I 119.22(18) . . ?
C00F C00N H00N 119.8 . . ?
C00X C00N C00F 120.5(2) . . ?
C00X C00N H00N 119.8 . . ?
C00L C00O C00M 120.48(19) . . ?
C00L C00O H00O 119.8 . . ?
C00M C00O H00O 119.8 . . ?
C004 C00P H00P 119.8 . . ?
C00V C00P C004 120.49(19) . . ?
C00V C00P H00P 119.8 . . ?
C00Y C00Q H00Q 119.9 . . ?
C012 C00Q H00Q 119.9 . . ?
C012 C00Q C00Y 120.2(2) . . ?
C007 C00R H00R 119.7 . . ?
C00K C00R C007 120.57(18) . . ?
C00K C00R H00R 119.7 . . ?
C00D C00S H00S 119.9 . . ?
C00Z C00S C00D 120.2(2) . . ?
C00Z C00S H00S 119.9 . . ?
C00Y C00T H00T 119.9 . . ?
C010 C00T H00T 119.9 . . ?
C010 C00T C00Y 120.3(2) . . ?
C00H C00U H00U 120.1 . . ?
C00H C00U C00W 119.82(19) . . ?
C00W C00U H00U 120.1 . . ?
C00P C00V H00V 119.8 . . ?
C00Z C00V C00P 120.3(2) . . ?
C00Z C00V H00V 119.8 . . ?
C00B C00W C00U 120.06(19) . . ?
C00B C00W H00W 120.0 . . ?
C00U C00W H00W 120.0 . . ?
C00N C00X H00X 119.8 . . ?
C014 C00X C00N 120.4(2) . . ?
C014 C00X H00X 119.8 . . ?
C00Q C00Y N003 120.7(2) . . ?
C00T C00Y N003 120.50(19) . . ?
C00T C00Y C00Q 118.85(19) . . ?
C00S C00Z H00Z 120.1 . . ?
C00V C00Z C00S 119.8(2) . . ?
C00V C00Z H00Z 120.1 . . ?
C00T C010 H010 119.6 . . ?
C00T C010 C015 120.8(2) . . ?
C015 C010 H010 119.6 . . ?
C00F C011 H011 120.0 . . ?
C013 C011 C00F 120.1(2) . . ?
C013 C011 H011 120.0 . . ?
C00Q C012 H012 119.7 . . ?
C015 C012 C00Q 120.6(2) . . ?
C015 C012 H012 119.7 . . ?
C011 C013 H013 119.6 . . ?
C014 C013 C011 120.9(2) . . ?
C014 C013 H013 119.6 . . ?
C00X C014 H014 120.4 . . ?
C013 C014 C00X 119.3(2) . . ?
C013 C014 H014 120.4 . . ?
C010 C015 C012 119.2(2) . . ?
C010 C015 H015 120.4 . . ?
C012 C015 H015 120.4 . . ?
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 C005 1.317(2) . ?
N001 C007 1.364(2) . ?
N002 C006 1.322(2) . ?
N002 C00E 1.368(2) . ?
N003 C00F 1.417(3) . ?
N003 C00M 1.426(3) . ?
N003 C00Y 1.418(2) . ?
C004 C006 1.487(3) . ?
C004 C00D 1.391(3) . ?
C004 C00P 1.397(3) . ?
C005 C006 1.441(2) . ?
C005 C00A 1.488(3) . ?
C007 C00E 1.413(3) . ?
C007 C00R 1.400(3) . ?
C008 C00G 1.395(3) . ?
C008 C00J 1.483(3) . ?
C008 C00L 1.399(3) . ?
C009 H009 0.9500 . ?
C009 C00A 1.390(3) . ?
C009 C00B 1.387(3) . ?
C00A C00H 1.399(3) . ?
C00B H00B 0.9500 . ?
C00B C00W 1.386(3) . ?
C00C H00C 0.9500 . ?
C00C C00E 1.413(3) . ?
C00C C00J 1.372(3) . ?
C00D H00D 0.9500 . ?
C00D C00S 1.384(3) . ?
C00F C00N 1.392(3) . ?
C00F C011 1.394(3) . ?
C00G H00G 0.9500 . ?
C00G C00I 1.385(3) . ?
C00H H00H 0.9500 . ?
C00H C00U 1.381(3) . ?
C00I H00I 0.9500 . ?
C00I C00M 1.395(3) . ?
C00J C00K 1.427(3) . ?
C00K H00K 0.9500 . ?
C00K C00R 1.357(3) . ?
C00L H00L 0.9500 . ?
C00L C00O 1.386(3) . ?
C00M C00O 1.389(3) . ?
C00N H00N 0.9500 . ?
C00N C00X 1.386(3) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00V 1.383(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C00Y 1.399(3) . ?
C00Q C012 1.385(3) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C00Z 1.383(3) . ?
C00T H00T 0.9500 . ?
C00T C00Y 1.393(3) . ?
C00T C010 1.382(3) . ?
C00U H00U 0.9500 . ?
C00U C00W 1.387(3) . ?
C00V H00V 0.9500 . ?
C00V C00Z 1.380(3) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C014 1.384(3) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C010 C015 1.383(3) . ?
C011 H011 0.9500 . ?
C011 C013 1.385(3) . ?
C012 H012 0.9500 . ?
C012 C015 1.384(3) . ?
C013 H013 0.9500 . ?
C013 C014 1.382(3) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
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 C005 C006 N002 -5.2(3) . . . . ?
N001 C005 C006 C004 173.86(18) . . . . ?
N001 C005 C00A C009 130.0(2) . . . . ?
N001 C005 C00A C00H -44.8(3) . . . . ?
N001 C007 C00E N002 -4.3(3) . . . . ?
N001 C007 C00E C00C 177.85(19) . . . . ?
N001 C007 C00R C00K -177.5(2) . . . . ?
N003 C00F C00N C00X -177.26(19) . . . . ?
N003 C00F C011 C013 178.38(19) . . . . ?
N003 C00M C00O C00L 175.0(2) . . . . ?
C004 C00D C00S C00Z -0.8(3) . . . . ?
C004 C00P C00V C00Z -0.4(3) . . . . ?
C005 N001 C007 C00E 2.9(3) . . . . ?
C005 N001 C007 C00R -178.38(19) . . . . ?
C005 C00A C00H C00U 175.74(19) . . . . ?
C006 N002 C00E C007 0.8(3) . . . . ?
C006 N002 C00E C00C 178.59(19) . . . . ?
C006 C004 C00D C00S 178.10(18) . . . . ?
C006 C004 C00P C00V -177.40(19) . . . . ?
C006 C005 C00A C009 -47.9(3) . . . . ?
C006 C005 C00A C00H 137.4(2) . . . . ?
C007 N001 C005 C006 1.6(3) . . . . ?
C007 N001 C005 C00A -176.29(17) . . . . ?
C008 C00G C00I C00M -1.7(3) . . . . ?
C008 C00J C00K C00R -178.2(2) . . . . ?
C008 C00L C00O C00M -2.0(3) . . . . ?
C009 C00A C00H C00U 0.8(3) . . . . ?
C009 C00B C00W C00U 0.4(3) . . . . ?
C00A C005 C006 N002 172.53(19) . . . . ?
C00A C005 C006 C004 -8.4(3) . . . . ?
C00A C009 C00B C00W -1.3(3) . . . . ?
C00A C00H C00U C00W -1.6(3) . . . . ?
C00B C009 C00A C005 -174.15(19) . . . . ?
C00B C009 C00A C00H 0.7(3) . . . . ?
C00C C00J C00K C00R -0.4(3) . . . . ?
C00D C004 C006 N002 -47.0(3) . . . . ?
C00D C004 C006 C005 133.9(2) . . . . ?
C00D C004 C00P C00V -0.1(3) . . . . ?
C00D C00S C00Z C00V 0.3(3) . . . . ?
C00E N002 C006 C004 -175.37(17) . . . . ?
C00E N002 C006 C005 3.8(3) . . . . ?
C00E C007 C00R C00K 1.2(3) . . . . ?
C00E C00C C00J C008 178.36(19) . . . . ?
C00E C00C C00J C00K 0.8(3) . . . . ?
C00F N003 C00M C00I 47.5(3) . . . . ?
C00F N003 C00M C00O -129.1(2) . . . . ?
C00F N003 C00Y C00Q 35.5(3) . . . . ?
C00F N003 C00Y C00T -144.3(2) . . . . ?
C00F C00N C00X C014 -1.1(3) . . . . ?
C00F C011 C013 C014 -1.2(3) . . . . ?
C00G C008 C00J C00C 144.2(2) . . . . ?
C00G C008 C00J C00K -38.2(3) . . . . ?
C00G C008 C00L C00O 3.7(3) . . . . ?
C00G C00I C00M N003 -173.21(19) . . . . ?
C00G C00I C00M C00O 3.4(3) . . . . ?
C00H C00U C00W C00B 1.0(3) . . . . ?
C00I C00M C00O C00L -1.7(3) . . . . ?
C00J C008 C00G C00I 173.66(19) . . . . ?
C00J C008 C00L C00O -171.8(2) . . . . ?
C00J C00C C00E N002 -177.96(19) . . . . ?
C00J C00C C00E C007 -0.1(3) . . . . ?
C00J C00K C00R C007 -0.5(3) . . . . ?
C00L C008 C00G C00I -1.9(3) . . . . ?
C00L C008 C00J C00C -40.4(3) . . . . ?
C00L C008 C00J C00K 137.2(2) . . . . ?
C00M N003 C00F C00N 35.3(3) . . . . ?
C00M N003 C00F C011 -143.2(2) . . . . ?
C00M N003 C00Y C00Q -146.5(2) . . . . ?
C00M N003 C00Y C00T 33.7(3) . . . . ?
C00N C00F C011 C013 -0.1(3) . . . . ?
C00N C00X C014 C013 -0.2(3) . . . . ?
C00P C004 C006 N002 130.3(2) . . . . ?
C00P C004 C006 C005 -48.8(3) . . . . ?
C00P C004 C00D C00S 0.7(3) . . . . ?
C00P C00V C00Z C00S 0.3(3) . . . . ?
C00Q C012 C015 C010 -0.3(3) . . . . ?
C00R C007 C00E N002 177.00(19) . . . . ?
C00R C007 C00E C00C -0.8(3) . . . . ?
C00T C010 C015 C012 1.6(4) . . . . ?
C00Y N003 C00F C00N -146.7(2) . . . . ?
C00Y N003 C00F C011 34.8(3) . . . . ?
C00Y N003 C00M C00I -130.6(2) . . . . ?
C00Y N003 C00M C00O 52.8(3) . . . . ?
C00Y C00Q C012 C015 -1.3(3) . . . . ?
C00Y C00T C010 C015 -1.1(3) . . . . ?
C010 C00T C00Y N003 179.3(2) . . . . ?
C010 C00T C00Y C00Q -0.5(3) . . . . ?
C011 C00F C00N C00X 1.3(3) . . . . ?
C011 C013 C014 C00X 1.3(3) . . . . ?
C012 C00Q C00Y N003 -178.0(2) . . . . ?
C012 C00Q C00Y C00T 1.8(3) . . . . ?
