#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:06:10 +0200 (lun 05 de jul de 2021) $
#$Revision: 267222 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/06/7060686.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_7060686
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             2021-04-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-04-03 deposited with the CCDC.	2021-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.001(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.2475(18)
_cell_length_b                   8.9360(8)
_cell_length_c                   18.0898(19)
_cell_measurement_reflns_used    5026
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.25
_cell_volume                     2772.2(5)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.0822
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24619
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.252
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5562
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1516 before and 0.0787 after correction.
The Ratio of minimum to maximum transmission is 0.7460.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0528
_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)+(0.0475P)²+0.5056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1370
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4049
_reflns_number_total             6337
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01350e2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7060684--7060687.cif.'
_cod_database_code               7060686
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G),
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), 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), 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 0.66735(8) 0.33150(16) 0.53727(10) 0.0311(3) Uani 1 1 d . . . . .
N002 N 0.73272(8) 0.33776(16) 0.71179(9) 0.0313(4) Uani 1 1 d . . . . .
N003 N 0.29212(9) 0.31902(19) 0.76850(11) 0.0397(4) Uani 1 1 d . . . . .
C004 C 0.86201(10) 0.30953(19) 0.72761(11) 0.0287(4) Uani 1 1 d . . . . .
C005 C 0.77687(10) 0.32691(18) 0.67304(11) 0.0283(4) Uani 1 1 d . . . . .
C006 C 0.74368(10) 0.32965(19) 0.58404(11) 0.0278(4) Uani 1 1 d . . . . .
C007 C 0.46802(10) 0.3555(2) 0.69054(12) 0.0311(4) Uani 1 1 d . . . . .
C008 C 0.62157(10) 0.33489(19) 0.57710(12) 0.0299(4) Uani 1 1 d . . . . .
C009 C 0.79061(10) 0.33560(19) 0.53743(11) 0.0280(4) Uani 1 1 d . . . . .
C00A C 0.89857(10) 0.4032(2) 0.79561(11) 0.0315(4) Uani 1 1 d . . . . .
H00A H 0.870022 0.477245 0.805736 0.038 Uiso 1 1 calc R U . . .
C00B C 0.88937(10) 0.4503(2) 0.50932(13) 0.0364(5) Uani 1 1 d . . . . .
H00B H 0.929136 0.520070 0.522862 0.044 Uiso 1 1 calc R U . . .
C00C C 0.65365(10) 0.34260(19) 0.66385(12) 0.0296(4) Uani 1 1 d . . . . .
C00D C 0.39801(10) 0.4348(2) 0.65050(12) 0.0328(4) Uani 1 1 d . . . . .
H00D H 0.388959 0.493075 0.604403 0.039 Uiso 1 1 calc R U . . .
C00E C 0.85104(10) 0.43774(19) 0.55802(12) 0.0319(4) Uani 1 1 d . . . . .
H00E H 0.865850 0.497982 0.604675 0.038 Uiso 1 1 calc R U . . .
C00F C 0.60362(10) 0.3508(2) 0.70195(12) 0.0332(4) Uani 1 1 d . . . . .
H00F H 0.624798 0.355688 0.759444 0.040 Uiso 1 1 calc R U . . .
C00G C 0.34222(10) 0.4280(2) 0.67829(12) 0.0341(4) Uani 1 1 d . . . . .
H00G H 0.296782 0.484099 0.651891 0.041 Uiso 1 1 calc R U . . .
C00H C 0.21677(10) 0.2842(2) 0.70479(12) 0.0353(4) Uani 1 1 d . . . . .
C00I C 0.35330(10) 0.3381(2) 0.74540(12) 0.0331(4) Uani 1 1 d . . . . .
C00J C 0.52386(10) 0.3514(2) 0.65440(12) 0.0315(4) Uani 1 1 d . . . . .
C00K C 0.49305(10) 0.3417(2) 0.56717(12) 0.0359(4) Uani 1 1 d . . . . .
H00K H 0.439245 0.341677 0.534793 0.043 Uiso 1 1 calc R U . . .
C00L C 0.90527(11) 0.1984(2) 0.71392(13) 0.0375(5) Uani 1 1 d . . . . .
H00L H 0.881463 0.135000 0.668486 0.045 Uiso 1 1 calc R U . . .
C00M C 0.76990(10) 0.2458(2) 0.46763(12) 0.0358(4) Uani 1 1 d . . . . .
H00M H 0.729097 0.177962 0.452758 0.043 Uiso 1 1 calc R U . . .
C00N C 0.54012(10) 0.3323(2) 0.52902(12) 0.0361(4) Uani 1 1 d . . . . .
H00N H 0.518359 0.324250 0.471582 0.043 Uiso 1 1 calc R U . . .
C00O C 0.35983(11) 0.4456(2) 0.90178(13) 0.0408(5) Uani 1 1 d . . . . .
H00O H 0.386999 0.503422 0.880785 0.049 Uiso 1 1 calc R U . . .
C00P C 0.20845(11) 0.1927(2) 0.63951(13) 0.0391(5) Uani 1 1 d . . . . .
H00P H 0.252424 0.150726 0.638952 0.047 Uiso 1 1 calc R U . . .
C00Q C 0.97749(10) 0.3871(2) 0.84864(12) 0.0370(5) Uani 1 1 d . . . . .
H00Q H 1.001738 0.451127 0.893724 0.044 Uiso 1 1 calc R U . . .
C00R C 0.30651(11) 0.3395(2) 0.85175(13) 0.0352(4) Uani 1 1 d . . . . .
C00S C 0.86862(11) 0.3592(2) 0.44064(13) 0.0389(5) Uani 1 1 d . . . . .
H00S H 0.894645 0.367280 0.408291 0.047 Uiso 1 1 calc R U . . .
C00T C 0.48036(10) 0.2731(2) 0.76035(13) 0.0383(5) Uani 1 1 d . . . . .
H00T H 0.527700 0.224102 0.789818 0.046 Uiso 1 1 calc R U . . .
C00U C 0.80928(11) 0.2564(2) 0.42026(13) 0.0398(5) Uani 1 1 d . . . . .
H00U H 0.795759 0.194206 0.374566 0.048 Uiso 1 1 calc R U . . .
C00V C 0.98384(11) 0.1819(2) 0.76780(13) 0.0437(5) Uani 1 1 d . . . . .
H00V H 1.012310 0.106342 0.758708 0.052 Uiso 1 1 calc R U . . .
C00W C 0.42340(10) 0.2622(2) 0.78713(13) 0.0387(5) Uani 1 1 d . . . . .
H00W H 0.432257 0.203919 0.833165 0.046 Uiso 1 1 calc R U . . .
C00X C 0.26697(11) 0.2536(2) 0.88547(13) 0.0416(5) Uani 1 1 d . . . . .
H00X H 0.231845 0.180666 0.853196 0.050 Uiso 1 1 calc R U . . .
C00Y C 0.13528(11) 0.1629(2) 0.57491(14) 0.0447(5) Uani 1 1 d . . . . .
H00Y H 0.130578 0.103223 0.530740 0.054 Uiso 1 1 calc R U . . .
C00Z C 1.02012(11) 0.2763(2) 0.83467(13) 0.0409(5) Uani 1 1 d . . . . .
H00Z H 1.073016 0.265507 0.870210 0.049 Uiso 1 1 calc R U . . .
C010 C 0.37262(12) 0.4655(2) 0.98294(14) 0.0464(5) Uani 1 1 d . . . . .
H010 H 0.409002 0.535976 1.016100 0.056 Uiso 1 1 calc R U . . .
C011 C 0.27967(12) 0.2763(2) 0.96644(13) 0.0440(5) Uani 1 1 d . . . . .
H011 H 0.252497 0.219375 0.987790 0.053 Uiso 1 1 calc R U . . .
C012 C 0.14987(11) 0.3428(2) 0.70576(14) 0.0434(5) Uani 1 1 d . . . . .
H012 H 0.154227 0.404242 0.749157 0.052 Uiso 1 1 calc R U . . .
C013 C 0.33235(12) 0.3828(2) 1.01563(14) 0.0465(5) Uani 1 1 d . . . . .
H013 H 0.340639 0.398563 1.069832 0.056 Uiso 1 1 calc R U . . .
C014 C 0.06939(12) 0.2216(3) 0.57610(14) 0.0481(6) Uani 1 1 d . . . . .
H014 H 0.020249 0.202267 0.532834 0.058 Uiso 1 1 calc R U . . .
C015 C 0.07735(11) 0.3093(3) 0.64218(15) 0.0487(6) Uani 1 1 d . . . . .
H015 H 0.033012 0.346546 0.643939 0.058 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
C006 N001 C008 117.24(16) . . ?
C005 N002 C00C 117.51(16) . . ?
C00H N003 C00I 117.63(16) . . ?
C00R N003 C00H 121.84(15) . . ?
C00R N003 C00I 120.50(16) . . ?
C00A C004 C005 119.21(15) . . ?
C00A C004 C00L 119.07(16) . . ?
C00L C004 C005 121.68(17) . . ?
N002 C005 C004 115.67(16) . . ?
N002 C005 C006 121.63(16) . . ?
C006 C005 C004 122.69(15) . . ?
N001 C006 C005 121.11(15) . . ?
N001 C006 C009 114.88(16) . . ?
C005 C006 C009 123.98(15) . . ?
C00D C007 C00J 120.15(17) . . ?
C00T C007 C00D 117.86(16) . . ?
C00T C007 C00J 121.81(16) . . ?
N001 C008 C00C 121.88(16) . . ?
N001 C008 C00N 118.52(17) . . ?
C00C C008 C00N 119.59(16) . . ?
C00E C009 C006 121.35(16) . . ?
C00E C009 C00M 118.79(16) . . ?
C00M C009 C006 119.65(16) . . ?
C004 C00A H00A 119.8 . . ?
C004 C00A C00Q 120.41(17) . . ?
C00Q C00A H00A 119.8 . . ?
C00E C00B H00B 119.9 . . ?
C00S C00B H00B 119.9 . . ?
C00S C00B C00E 120.20(18) . . ?
N002 C00C C008 120.37(15) . . ?
N002 C00C C00F 119.94(17) . . ?
C008 C00C C00F 119.67(16) . . ?
C007 C00D H00D 119.5 . . ?
C00G C00D C007 121.05(18) . . ?
C00G C00D H00D 119.5 . . ?
C009 C00E H00E 119.8 . . ?
C00B C00E C009 120.31(18) . . ?
C00B C00E H00E 119.8 . . ?
C00C C00F H00F 119.8 . . ?
C00J C00F C00C 120.47(18) . . ?
C00J C00F H00F 119.8 . . ?
C00D C00G H00G 119.7 . . ?
C00D C00G C00I 120.56(17) . . ?
C00I C00G H00G 119.7 . . ?
C00P C00H N003 120.15(16) . . ?
C00P C00H C012 118.79(19) . . ?
C012 C00H N003 121.06(19) . . ?
C00G C00I N003 120.35(16) . . ?
C00W C00I N003 120.66(17) . . ?
C00W C00I C00G 118.93(16) . . ?
C00F C00J C007 123.18(17) . . ?
C00F C00J C00K 118.71(16) . . ?
C00K C00J C007 118.06(16) . . ?
C00J C00K H00K 119.0 . . ?
C00N C00K C00J 121.90(17) . . ?
C00N C00K H00K 119.0 . . ?
C004 C00L H00L 119.9 . . ?
C00V C00L C004 120.15(19) . . ?
C00V C00L H00L 119.9 . . ?
C009 C00M H00M 119.6 . . ?
C00U C00M C009 120.73(18) . . ?
C00U C00M H00M 119.6 . . ?
C008 C00N H00N 120.2 . . ?
C00K C00N C008 119.64(18) . . ?
C00K C00N H00N 120.2 . . ?
C00R C00O H00O 119.9 . . ?
C010 C00O H00O 119.9 . . ?
C010 C00O C00R 120.11(19) . . ?
C00H C00P H00P 119.6 . . ?
C00H C00P C00Y 120.79(18) . . ?
C00Y C00P H00P 119.6 . . ?
C00A C00Q H00Q 119.9 . . ?
C00Z C00Q C00A 120.20(19) . . ?
C00Z C00Q H00Q 119.9 . . ?
C00O C00R N003 120.81(17) . . ?
C00O C00R C00X 118.51(19) . . ?
C00X C00R N003 120.68(18) . . ?
C00B C00S H00S 120.1 . . ?
C00U C00S C00B 119.87(18) . . ?
C00U C00S H00S 120.1 . . ?
C007 C00T H00T 119.4 . . ?
C007 C00T C00W 121.27(17) . . ?
C00W C00T H00T 119.4 . . ?
C00M C00U H00U 120.0 . . ?
C00S C00U C00M 120.07(19) . . ?
C00S C00U H00U 120.0 . . ?
C00L C00V H00V 119.7 . . ?
C00Z C00V C00L 120.58(18) . . ?
C00Z C00V H00V 119.7 . . ?
C00I C00W C00T 120.17(18) . . ?
C00I C00W H00W 119.9 . . ?
C00T C00W H00W 119.9 . . ?
C00R C00X H00X 119.7 . . ?
C011 C00X C00R 120.7(2) . . ?
C011 C00X H00X 119.7 . . ?
C00P C00Y H00Y 120.0 . . ?
C014 C00Y C00P 120.1(2) . . ?
C014 C00Y H00Y 120.0 . . ?
C00Q C00Z H00Z 120.2 . . ?
C00V C00Z C00Q 119.59(18) . . ?
C00V C00Z H00Z 120.2 . . ?
C00O C010 H010 119.3 . . ?
C013 C010 C00O 121.3(2) . . ?
C013 C010 H010 119.3 . . ?
C00X C011 H011 119.8 . . ?
C013 C011 C00X 120.48(19) . . ?
C013 C011 H011 119.8 . . ?
C00H C012 H012 120.1 . . ?
C015 C012 C00H 119.8(2) . . ?
C015 C012 H012 120.1 . . ?
C010 C013 H013 120.6 . . ?
C011 C013 C010 118.9(2) . . ?
C011 C013 H013 120.6 . . ?
C00Y C014 H014 120.4 . . ?
C015 C014 C00Y 119.2(2) . . ?
C015 C014 H014 120.4 . . ?
C012 C015 H015 119.4 . . ?
C014 C015 C012 121.24(19) . . ?
C014 C015 H015 119.4 . . ?
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 C006 1.321(2) . ?
N001 C008 1.369(2) . ?
N002 C005 1.328(2) . ?
N002 C00C 1.368(2) . ?
N003 C00H 1.418(2) . ?
N003 C00I 1.427(2) . ?
N003 C00R 1.414(3) . ?
C004 C005 1.488(2) . ?
C004 C00A 1.387(2) . ?
C004 C00L 1.388(2) . ?
C005 C006 1.438(3) . ?
C006 C009 1.490(2) . ?
C007 C00D 1.399(2) . ?
C007 C00J 1.491(2) . ?
C007 C00T 1.386(3) . ?
C008 C00C 1.403(3) . ?
C008 C00N 1.406(2) . ?
C009 C00E 1.390(2) . ?
C009 C00M 1.393(3) . ?
C00A H00A 0.9300 . ?
C00A C00Q 1.387(2) . ?
C00B H00B 0.9300 . ?
C00B C00E 1.387(2) . ?
C00B C00S 1.384(3) . ?
C00C C00F 1.418(2) . ?
C00D H00D 0.9300 . ?
C00D C00G 1.378(2) . ?
C00E H00E 0.9300 . ?
C00F H00F 0.9300 . ?
C00F C00J 1.377(2) . ?
C00G H00G 0.9300 . ?
C00G C00I 1.389(3) . ?
C00H C00P 1.385(3) . ?
C00H C012 1.397(2) . ?
C00I C00W 1.388(2) . ?
C00J C00K 1.414(3) . ?
C00K H00K 0.9300 . ?
C00K C00N 1.368(2) . ?
C00L H00L 0.9300 . ?
C00L C00V 1.386(3) . ?
C00M H00M 0.9300 . ?
C00M C00U 1.381(2) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00R 1.388(3) . ?
C00O C010 1.385(3) . ?
C00P H00P 0.9300 . ?
C00P C00Y 1.388(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C00Z 1.380(3) . ?
C00R C00X 1.401(3) . ?
C00S H00S 0.9300 . ?
C00S C00U 1.379(3) . ?
C00T H00T 0.9300 . ?
C00T C00W 1.389(2) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C00Z 1.377(3) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C011 1.386(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C014 1.382(3) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C013 1.383(3) . ?
C011 H011 0.9300 . ?
C011 C013 1.380(3) . ?
C012 H012 0.9300 . ?
C012 C015 1.380(3) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C014 C015 1.378(3) . ?
C015 H015 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
_geom_torsion_publ_flag
N001 C006 C009 C00E 129.86(17) . . . . ?
N001 C006 C009 C00M -44.9(2) . . . . ?
N001 C008 C00C N002 -4.0(3) . . . . ?
N001 C008 C00C C00F 177.96(16) . . . . ?
N001 C008 C00N C00K -177.37(17) . . . . ?
N002 C005 C006 N001 -5.3(3) . . . . ?
N002 C005 C006 C009 172.67(16) . . . . ?
N002 C00C C00F C00J -178.16(16) . . . . ?
N003 C00H C00P C00Y -177.21(17) . . . . ?
N003 C00H C012 C015 178.81(18) . . . . ?
N003 C00I C00W C00T 175.30(19) . . . . ?
N003 C00R C00X C011 -178.40(17) . . . . ?
C004 C005 C006 N001 173.75(15) . . . . ?
C004 C005 C006 C009 -8.3(3) . . . . ?
C004 C00A C00Q C00Z -0.8(3) . . . . ?
C004 C00L C00V C00Z -0.9(3) . . . . ?
C005 N002 C00C C008 0.6(2) . . . . ?
C005 N002 C00C C00F 178.58(16) . . . . ?
C005 C004 C00A C00Q 178.45(16) . . . . ?
C005 C004 C00L C00V -177.55(17) . . . . ?
C005 C006 C009 C00E -48.2(2) . . . . ?
C005 C006 C009 C00M 137.07(18) . . . . ?
C006 N001 C008 C00C 2.7(3) . . . . ?
C006 N001 C008 C00N -178.09(16) . . . . ?
C006 C009 C00E C00B -174.28(17) . . . . ?
C006 C009 C00M C00U 175.72(17) . . . . ?
C007 C00D C00G C00I -2.0(3) . . . . ?
C007 C00J C00K C00N -177.76(17) . . . . ?
C007 C00T C00W C00I -1.9(3) . . . . ?
C008 N001 C006 C005 1.8(2) . . . . ?
C008 N001 C006 C009 -176.36(15) . . . . ?
C008 C00C C00F C00J -0.1(3) . . . . ?
C009 C00M C00U C00S -1.6(3) . . . . ?
C00A C004 C005 N002 -47.1(2) . . . . ?
C00A C004 C005 C006 133.77(18) . . . . ?
C00A C004 C00L C00V 0.1(3) . . . . ?
C00A C00Q C00Z C00V 0.0(3) . . . . ?
C00B C00S C00U C00M 0.9(3) . . . . ?
C00C N002 C005 C004 -175.23(15) . . . . ?
C00C N002 C005 C006 3.9(2) . . . . ?
C00C C008 C00N C00K 1.9(3) . . . . ?
C00C C00F C00J C007 178.24(17) . . . . ?
C00C C00F C00J C00K 0.9(3) . . . . ?
C00D C007 C00J C00F 144.49(18) . . . . ?
C00D C007 C00J C00K -38.1(3) . . . . ?
C00D C007 C00T C00W 3.7(3) . . . . ?
C00D C00G C00I N003 -173.36(18) . . . . ?
C00D C00G C00I C00W 3.8(3) . . . . ?
C00E C009 C00M C00U 0.9(3) . . . . ?
C00E C00B C00S C00U 0.5(3) . . . . ?
C00F C00J C00K C00N -0.3(3) . . . . ?
C00G C00I C00W C00T -1.9(3) . . . . ?
C00H N003 C00I C00G 47.9(3) . . . . ?
C00H N003 C00I C00W -129.2(2) . . . . ?
C00H N003 C00R C00O -143.95(18) . . . . ?
C00H N003 C00R C00X 35.8(3) . . . . ?
C00H C00P C00Y C014 -1.6(3) . . . . ?
C00H C012 C015 C014 -1.7(3) . . . . ?
C00I N003 C00H C00P 35.9(3) . . . . ?
C00I N003 C00H C012 -143.11(18) . . . . ?
C00I N003 C00R C00O 33.8(3) . . . . ?
C00I N003 C00R C00X -146.46(18) . . . . ?
C00J C007 C00D C00G 173.55(18) . . . . ?
C00J C007 C00T C00W -171.50(19) . . . . ?
C00J C00K C00N C008 -1.1(3) . . . . ?
C00L C004 C005 N002 130.50(19) . . . . ?
C00L C004 C005 C006 -48.6(2) . . . . ?
C00L C004 C00A C00Q 0.7(3) . . . . ?
C00L C00V C00Z C00Q 0.8(3) . . . . ?
C00M C009 C00E C00B 0.5(3) . . . . ?
C00N C008 C00C N002 176.76(16) . . . . ?
C00N C008 C00C C00F -1.3(3) . . . . ?
C00O C00R C00X C011 1.3(3) . . . . ?
C00O C010 C013 C011 1.3(3) . . . . ?
C00P C00H C012 C015 -0.2(3) . . . . ?
C00P C00Y C014 C015 -0.3(3) . . . . ?
C00R N003 C00H C00P -146.26(18) . . . . ?
C00R N003 C00H C012 34.7(3) . . . . ?
C00R N003 C00I C00G -129.9(2) . . . . ?
C00R N003 C00I C00W 52.9(3) . . . . ?
C00R C00O C010 C013 -0.9(3) . . . . ?
C00R C00X C011 C013 -0.9(3) . . . . ?
C00S C00B C00E C009 -1.1(3) . . . . ?
C00T C007 C00D C00G -1.7(3) . . . . ?
C00T C007 C00J C00F -40.5(3) . . . . ?
C00T C007 C00J C00K 136.9(2) . . . . ?
C00X C011 C013 C010 -0.5(3) . . . . ?
C00Y C014 C015 C012 1.9(3) . . . . ?
C010 C00O C00R N003 179.27(17) . . . . ?
C010 C00O C00R C00X -0.4(3) . . . . ?
C012 C00H C00P C00Y 1.8(3) . . . . ?
