#------------------------------------------------------------------------------
#$Date: 2019-10-31 03:55:33 +0200 (Thu, 31 Oct 2019) $
#$Revision: 220576 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/44/7124410.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_7124410
loop_
_publ_author_name
'Aguilar-Granda, Andrés'
'Colin-Molina, Abraham'
'Jellen, Marcus'
'Nuñez-Pineda, Alejandra'
'Cifuentes Quintal, Miguel Eduardo'
'Toscano, Rubén A.'
'Merino, Gabriel'
'Rodríguez-Molina, Braulio'
_publ_section_title
;
 Triggering the Dynamics of a Carbazole-p-[phenylene-diethynyl]-xylene
 Rotor through a Mechanically Induced Phase Transition
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05672F
_journal_year                    2019
_chemical_formula_moiety         C48H32N2,C7H8
_chemical_formula_sum            'C55 H40 N2'
_chemical_formula_weight         728.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-07-13 deposited with the CCDC.    2019-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                115.001(5)
_cell_angle_beta                 89.766(6)
_cell_angle_gamma                100.874(5)
_cell_formula_units_Z            1
_cell_length_a                   5.4653(9)
_cell_length_b                   14.009(3)
_cell_length_c                   15.061(3)
_cell_measurement_reflns_used    2508
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      0.997
_cell_measurement_theta_min      0.986
_cell_volume                     1022.6(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7668
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.653
_exptl_absorpt_coefficient_mu    0.068
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       prism
_exptl_crystal_F_000             384
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.133
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       0.075(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         3764
_refine_ls_number_restraints     290
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0574
_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)+(0.0487P)²+0.1851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1493
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2508
_reflns_number_total             3764
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc05672f5.cif
_cod_data_source_block           2-Tolene
_cod_database_code               7124410
_shelx_shelxl_version_number     2016/6
_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_min   0.981
_shelx_estimated_absorpt_t_max   0.997
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
C1 C 0.2988(5) 0.0199(2) 0.3822(2) 0.0934(8) Uani 1 1 d . . . . .
H1 H 0.178748 0.020977 0.426340 0.112 Uiso 1 1 calc R U . . .
C2 C 0.3983(7) -0.0706(2) 0.3320(3) 0.1094(10) Uani 1 1 d . . . . .
H2 H 0.343645 -0.131400 0.343025 0.131 Uiso 1 1 calc R U . . .
C3 C 0.5760(7) -0.0733(3) 0.2661(3) 0.1105(10) Uani 1 1 d . . . . .
H3 H 0.641819 -0.134708 0.234855 0.133 Uiso 1 1 calc R U . . .
C4 C 0.6561(6) 0.0138(2) 0.2465(2) 0.0934(8) Uani 1 1 d . . . . .
H4 H 0.773460 0.011237 0.201026 0.112 Uiso 1 1 calc R U . . .
C5 C 0.7635(5) 0.2542(2) 0.24017(16) 0.0788(7) Uani 1 1 d . . . . .
H5 H 0.865614 0.214435 0.196010 0.095 Uiso 1 1 calc R U . . .
C6 C 0.7682(5) 0.3589(2) 0.25701(18) 0.0847(8) Uani 1 1 d . . . . .
H6 H 0.874886 0.390226 0.224026 0.102 Uiso 1 1 calc R U . . .
C7 C 0.6160(5) 0.4184(2) 0.32250(18) 0.0781(7) Uani 1 1 d . . . . .
H7 H 0.621958 0.489036 0.332384 0.094 Uiso 1 1 calc R U . . .
C8 C 0.4561(4) 0.37551(18) 0.37326(16) 0.0669(6) Uani 1 1 d . . . . .
H8 H 0.354495 0.415973 0.417073 0.080 Uiso 1 1 calc R U . . .
N9 N 0.3178(3) 0.20953(14) 0.40189(13) 0.0639(5) Uani 1 1 d . . . . .
C10 C 0.3862(4) 0.10901(18) 0.36371(17) 0.0683(6) Uani 1 1 d . . . . .
C11 C 0.5607(4) 0.10612(18) 0.29494(16) 0.0691(6) Uani 1 1 d . . . . .
C12 C 0.6025(4) 0.20840(18) 0.29061(15) 0.0632(6) Uani 1 1 d . . . . .
C13 C 0.4513(4) 0.27034(17) 0.35712(14) 0.0573(5) Uani 1 1 d . . . . .
C14 C 0.1881(4) 0.25192(17) 0.48761(15) 0.0599(6) Uani 1 1 d D . . . .
C15 C 0.0080(4) 0.30994(17) 0.49106(15) 0.0608(6) Uani 1 1 d D . . . .
H15 H -0.032503 0.320200 0.436259 0.073 Uiso 1 1 calc R U . . .
C16 C -0.1124(4) 0.35286(18) 0.57518(16) 0.0639(6) Uani 1 1 d D . . . .
H16 H -0.232784 0.392324 0.576774 0.077 Uiso 1 1 calc R U . . .
C17 C -0.0558(4) 0.33779(18) 0.65791(16) 0.0638(6) Uani 1 1 d D . . . .
C18 C 0.1254(4) 0.2793(2) 0.65337(17) 0.0738(7) Uani 1 1 d D . . . .
H18 H 0.165582 0.268428 0.707892 0.089 Uiso 1 1 calc R U . . .
C19 C 0.2474(4) 0.2367(2) 0.56957(18) 0.0734(7) Uani 1 1 d D . . . .
H19 H 0.369145 0.197892 0.567969 0.088 Uiso 1 1 calc R U . . .
C20 C -0.1785(4) 0.38173(19) 0.74627(18) 0.0697(6) Uani 1 1 d . . . . .
C21 C -0.2774(5) 0.41561(19) 0.82020(17) 0.0716(6) Uani 1 1 d . . . . .
C22 C -0.3919(4) 0.45736(18) 0.91192(16) 0.0666(6) Uani 1 1 d . . . . .
C23 C -0.3518(4) 0.42231(19) 0.98419(17) 0.0687(6) Uani 1 1 d . . . . .
C24 C -0.5375(5) 0.53321(19) 0.92899(16) 0.0722(7) Uani 1 1 d . . . . .
H24 H -0.561791 0.555207 0.880018 0.087 Uiso 1 1 calc R U . . .
C25 C -0.1939(5) 0.3409(2) 0.9682(2) 0.0930(8) Uani 1 1 d . . . . .
H25A H -0.177486 0.331106 1.027066 0.140 Uiso 1 1 calc R U . . .
H25B H -0.031406 0.365808 0.952125 0.140 Uiso 1 1 calc R U . . .
H25C H -0.271584 0.273701 0.915148 0.140 Uiso 1 1 calc R U . . .
C31 C 0.065(3) 0.0534(11) 0.0044(15) 0.097(2) Uani 0.25 1 d D U P A -1
C32 C -0.149(4) -0.0154(15) -0.049(2) 0.095(3) Uani 0.25 1 d D U P A -1
H32 H -0.238881 0.002937 -0.090145 0.114 Uiso 0.25 1 calc R U P A -1
C33 C -0.233(2) -0.1117(11) -0.0435(11) 0.096(3) Uani 0.25 1 d D U P A -1
H33 H -0.381894 -0.156633 -0.078585 0.115 Uiso 0.25 1 calc R U P A -1
C34 C -0.097(4) -0.1420(14) 0.0148(19) 0.097(3) Uani 0.25 1 d D U P A -1
H34 H -0.146061 -0.209038 0.015371 0.116 Uiso 0.25 1 calc R U P A -1
C35 C 0.112(3) -0.0709(12) 0.0712(11) 0.100(3) Uani 0.25 1 d D U P A -1
H35 H 0.201671 -0.088835 0.112160 0.120 Uiso 0.25 1 calc R U P A -1
C36 C 0.191(4) 0.0274(15) 0.0680(19) 0.099(3) Uani 0.25 1 d D U P A -1
H36 H 0.328342 0.076177 0.108819 0.118 Uiso 0.25 1 calc R U P A -1
C37 C 0.159(5) 0.1589(17) 0.000(3) 0.109(4) Uani 0.25 1 d D U P A -1
H37A H 0.330245 0.164124 -0.015014 0.164 Uiso 0.25 1 calc R U P A -1
H37B H 0.147556 0.216635 0.063080 0.164 Uiso 0.25 1 calc R U P A -1
H37C H 0.059418 0.163680 -0.049301 0.164 Uiso 0.25 1 calc R U P A -1
C31B C -0.116(3) -0.0751(11) -0.0202(17) 0.096(2) Uani 0.25 1 d D U P B -2
C32B C 0.117(3) -0.0364(10) 0.0304(13) 0.098(3) Uani 0.25 1 d D U P B -2
H32B H 0.185267 -0.078097 0.053970 0.117 Uiso 0.25 1 calc R U P B -2
C33B C 0.250(2) 0.0643(11) 0.0461(13) 0.101(3) Uani 0.25 1 d D U P B -2
H33B H 0.407009 0.089923 0.080216 0.122 Uiso 0.25 1 calc R U P B -2
C34B C 0.152(4) 0.1280(12) 0.0117(19) 0.101(3) Uani 0.25 1 d D U P B -2
H34B H 0.239625 0.196542 0.023871 0.121 Uiso 0.25 1 calc R U P B -2
C35B C -0.080(3) 0.0874(12) -0.0410(13) 0.100(3) Uani 0.25 1 d D U P B -2
H35B H -0.142562 0.126255 -0.069370 0.120 Uiso 0.25 1 calc R U P B -2
C36B C -0.218(3) -0.0108(14) -0.0518(17) 0.098(3) Uani 0.25 1 d D U P B -2
H36B H -0.381480 -0.033712 -0.080589 0.118 Uiso 0.25 1 calc R U P B -2
C37B C -0.261(3) -0.1848(10) -0.0398(12) 0.106(4) Uani 0.25 1 d D U P B -2
H37D H -0.377677 -0.179008 0.009173 0.159 Uiso 0.25 1 calc R U P B -2
H37E H -0.148566 -0.228826 -0.037555 0.159 Uiso 0.25 1 calc R U P B -2
H37F H -0.350595 -0.216930 -0.103686 0.159 Uiso 0.25 1 calc R U P B -2
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
C2 C1 C10 117.2(3) .
C2 C1 H1 121.4 .
C10 C1 H1 121.4 .
C3 C2 C1 121.9(3) .
C3 C2 H2 119.0 .
C1 C2 H2 119.0 .
C4 C3 C2 120.5(3) .
C4 C3 H3 119.7 .
C2 C3 H3 119.7 .
C3 C4 C11 119.4(3) .
C3 C4 H4 120.3 .
C11 C4 H4 120.3 .
C6 C5 C12 118.8(2) .
C6 C5 H5 120.6 .
C12 C5 H5 120.6 .
C5 C6 C7 120.9(2) .
C5 C6 H6 119.6 .
C7 C6 H6 119.6 .
C8 C7 C6 121.5(2) .
C8 C7 H7 119.2 .
C6 C7 H7 119.2 .
C7 C8 C13 117.9(2) .
C7 C8 H8 121.0 .
C13 C8 H8 121.0 .
C13 N9 C10 107.87(17) .
C13 N9 C14 124.89(17) .
C10 N9 C14 125.45(18) .
C1 C10 C11 121.3(2) .
C1 C10 N9 129.7(2) .
C11 C10 N9 108.9(2) .
C4 C11 C10 119.6(2) .
C4 C11 C12 133.2(2) .
C10 C11 C12 107.3(2) .
C5 C12 C13 119.4(2) .
C5 C12 C11 133.4(2) .
C13 C12 C11 107.14(19) .
C8 C13 N9 129.7(2) .
C8 C13 C12 121.4(2) .
N9 C13 C12 108.83(19) .
C15 C14 C19 119.5(2) .
C15 C14 N9 120.8(2) .
C19 C14 N9 119.7(2) .
C14 C15 C16 120.4(2) .
C14 C15 H15 119.8 .
C16 C15 H15 119.8 .
C15 C16 C17 120.7(2) .
C15 C16 H16 119.6 .
C17 C16 H16 119.6 .
C18 C17 C16 118.2(2) .
C18 C17 C20 120.1(2) .
C16 C17 C20 121.7(2) .
C19 C18 C17 121.2(2) .
C19 C18 H18 119.4 .
C17 C18 H18 119.4 .
C18 C19 C14 119.9(2) .
C18 C19 H19 120.1 .
C14 C19 H19 120.1 .
C21 C20 C17 177.8(3) .
C20 C21 C22 178.5(3) .
C24 C22 C23 120.1(2) .
C24 C22 C21 120.0(2) .
C23 C22 C21 120.0(2) .
C24 C23 C22 117.2(2) 2_467
C24 C23 C25 121.5(2) 2_467
C22 C23 C25 121.3(2) .
C23 C24 C22 122.7(2) 2_467
C23 C24 H24 118.6 2_467
C22 C24 H24 118.6 .
C23 C25 H25A 109.5 .
C23 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C23 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C32 C31 C36 119.3(7) .
C32 C31 C37 121.5(13) .
C36 C31 C37 119.1(12) .
C31 C32 C33 120.4(7) .
C31 C32 H32 119.8 .
C33 C32 H32 119.8 .
C32 C33 C34 120.5(7) .
C32 C33 H33 119.8 .
C34 C33 H33 119.8 .
C35 C34 C33 118.5(7) .
C35 C34 H34 120.8 .
C33 C34 H34 120.8 .
C34 C35 C36 120.9(7) .
C34 C35 H35 119.6 .
C36 C35 H35 119.6 .
C31 C36 C35 120.2(7) .
C31 C36 H36 119.9 .
C35 C36 H36 119.9 .
C31 C37 H37A 109.5 .
C31 C37 H37B 109.5 .
H37A C37 H37B 109.5 .
C31 C37 H37C 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
C32B C31B C36B 119.3(7) .
C32B C31B C37B 121.1(12) .
C36B C31B C37B 119.6(11) .
C31B C32B C33B 120.0(7) .
C31B C32B H32B 120.0 .
C33B C32B H32B 120.0 .
C32B C33B C34B 121.0(7) .
C32B C33B H33B 119.5 .
C34B C33B H33B 119.5 .
C35B C34B C33B 118.6(7) .
C35B C34B H34B 120.7 .
C33B C34B H34B 120.7 .
C34B C35B C36B 120.3(7) .
C34B C35B H35B 119.9 .
C36B C35B H35B 119.9 .
C31B C36B C35B 120.5(7) .
C31B C36B H36B 119.8 .
C35B C36B H36B 119.8 .
C31B C37B H37D 109.5 .
C31B C37B H37E 109.5 .
H37D C37B H37E 109.5 .
C31B C37B H37F 109.5 .
H37D C37B H37F 109.5 .
H37E C37B H37F 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.387(4) .
C1 C10 1.390(3) .
C1 H1 0.9300 .
C2 C3 1.380(4) .
C2 H2 0.9300 .
C3 C4 1.367(4) .
C3 H3 0.9300 .
C4 C11 1.390(3) .
C4 H4 0.9300 .
C5 C6 1.374(4) .
C5 C12 1.398(3) .
C5 H5 0.9300 .
C6 C7 1.386(3) .
C6 H6 0.9300 .
C7 C8 1.376(3) .
C7 H7 0.9300 .
C8 C13 1.383(3) .
C8 H8 0.9300 .
N9 C13 1.400(3) .
N9 C10 1.402(3) .
N9 C14 1.423(3) .
C10 C11 1.398(3) .
C11 C12 1.437(3) .
C12 C13 1.403(3) .
C14 C15 1.378(3) .
C14 C19 1.388(3) .
C15 C16 1.378(3) .
C15 H15 0.9300 .
C16 C17 1.394(3) .
C16 H16 0.9300 .
C17 C18 1.384(3) .
C17 C20 1.434(3) .
C18 C19 1.378(3) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.184(3) .
C21 C22 1.446(3) .
C22 C24 1.384(3) .
C22 C23 1.403(3) .
C23 C24 1.383(3) 2_467
C23 C25 1.496(3) .
C24 H24 0.9300 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C31 C32 1.373(8) .
C31 C36 1.383(8) .
C31 C37 1.497(9) .
C32 C33 1.380(9) .
C32 H32 0.9300 .
C33 C34 1.397(9) .
C33 H33 0.9300 .
C34 C35 1.370(8) .
C34 H34 0.9300 .
C35 C36 1.384(8) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C31B C32B 1.375(8) .
C31B C36B 1.381(8) .
C31B C37B 1.496(9) .
C32B C33B 1.381(8) .
C32B H32B 0.9300 .
C33B C34B 1.387(9) .
C33B H33B 0.9300 .
C34B C35B 1.381(9) .
C34B H34B 0.9300 .
C35B C36B 1.382(8) .
C35B H35B 0.9300 .
C36B H36B 0.9300 .
C37B H37D 0.9600 .
C37B H37E 0.9600 .
C37B H37F 0.9600 .
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_4
C10 C1 C2 C3 -0.2(5) .
C1 C2 C3 C4 -1.5(5) .
C2 C3 C4 C11 1.3(5) .
C12 C5 C6 C7 -0.2(4) .
C5 C6 C7 C8 0.3(4) .
C6 C7 C8 C13 0.0(4) .
C2 C1 C10 C11 2.1(4) .
C2 C1 C10 N9 178.9(3) .
C13 N9 C10 C1 -177.4(2) .
C14 N9 C10 C1 17.3(4) .
C13 N9 C10 C11 -0.3(2) .
C14 N9 C10 C11 -165.62(19) .
C3 C4 C11 C10 0.6(4) .
C3 C4 C11 C12 -179.3(3) .
C1 C10 C11 C4 -2.3(4) .
N9 C10 C11 C4 -179.7(2) .
C1 C10 C11 C12 177.6(2) .
N9 C10 C11 C12 0.2(3) .
C6 C5 C12 C13 -0.3(3) .
C6 C5 C12 C11 -176.0(2) .
C4 C11 C12 C5 -4.1(5) .
C10 C11 C12 C5 176.1(2) .
C4 C11 C12 C13 179.9(3) .
C10 C11 C12 C13 0.0(2) .
C7 C8 C13 N9 176.5(2) .
C7 C8 C13 C12 -0.5(3) .
C10 N9 C13 C8 -177.0(2) .
C14 N9 C13 C8 -11.6(4) .
C10 N9 C13 C12 0.3(2) .
C14 N9 C13 C12 165.72(19) .
C5 C12 C13 C8 0.6(3) .
C11 C12 C13 C8 177.4(2) .
C5 C12 C13 N9 -176.89(19) .
C11 C12 C13 N9 -0.2(2) .
C13 N9 C14 C15 55.7(3) .
C10 N9 C14 C15 -141.4(2) .
C13 N9 C14 C19 -122.9(2) .
C10 N9 C14 C19 40.0(3) .
C19 C14 C15 C16 0.1(3) .
N9 C14 C15 C16 -178.46(18) .
C14 C15 C16 C17 -0.5(3) .
C15 C16 C17 C18 0.4(3) .
C15 C16 C17 C20 179.96(19) .
C16 C17 C18 C19 0.0(3) .
C20 C17 C18 C19 -179.6(2) .
C17 C18 C19 C14 -0.3(4) .
C15 C14 C19 C18 0.2(3) .
N9 C14 C19 C18 178.85(19) .
C24 C22 C23 C24 -0.1(4) 2_467
C21 C22 C23 C24 178.8(2) 2_467
C24 C22 C23 C25 -179.6(2) .
C21 C22 C23 C25 -0.7(4) .
C23 C22 C24 C23 0.1(4) 2_467
C21 C22 C24 C23 -178.8(2) 2_467
C36 C31 C32 C33 -3(6) .
C37 C31 C32 C33 -179(3) .
C31 C32 C33 C34 -2(5) .
C32 C33 C34 C35 5(4) .
C33 C34 C35 C36 -2(4) .
C32 C31 C36 C35 5(5) .
C37 C31 C36 C35 -178(3) .
C34 C35 C36 C31 -3(4) .
C36B C31B C32B C33B -2(3) .
C37B C31B C32B C33B 178.8(18) .
C31B C32B C33B C34B 0(3) .
C32B C33B C34B C35B -2(4) .
C33B C34B C35B C36B 5(4) .
C32B C31B C36B C35B 6(4) .
C37B C31B C36B C35B -175.1(19) .
C34B C35B C36B C31B -8(3) .
