#------------------------------------------------------------------------------
#$Date: 2019-10-31 03:55:33 +0200 (Thu, 31 Oct 2019) $
#$Revision: 220576 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/44/7124412.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_7124412
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         C54H37ClN2
_chemical_formula_sum            'C54 H37 Cl N2'
_chemical_formula_weight         749.30
_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                114.8020(10)
_cell_angle_beta                 90.263(2)
_cell_angle_gamma                101.034(2)
_cell_formula_units_Z            1
_cell_length_a                   5.44130(10)
_cell_length_b                   14.0103(3)
_cell_length_c                   15.0265(3)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      0.947
_cell_measurement_theta_min      0.792
_cell_volume                     1016.01(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8766
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.065
_diffrn_reflns_theta_min         3.255
_exptl_absorpt_coefficient_mu    1.128
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       prism
_exptl_crystal_F_000             392
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chlorobenzene'
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.138
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       0.0025(8)
_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   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         3835
_refine_ls_number_restraints     244
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0626
_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)+(0.0916P)²+0.0226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1949
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2000
_reflns_number_total             3835
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc05672f5.cif
_cod_data_source_block           2-Cl_Benzene
_cod_database_code               7124412
_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   0.737
_shelx_estimated_absorpt_t_max   0.950
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 0.5780(5) 0.1238(2) 0.6266(2) 0.0763(8) Uani 1 1 d . . . . .
H1 H 0.436757 0.083960 0.582296 0.092 Uiso 1 1 calc R U . . .
C2 C 0.6941(6) 0.0803(3) 0.6780(2) 0.0893(9) Uani 1 1 d . . . . .
H2 H 0.627728 0.010045 0.668476 0.107 Uiso 1 1 calc R U . . .
C3 C 0.9061(7) 0.1380(3) 0.7431(2) 0.0938(10) Uani 1 1 d . . . . .
H3 H 0.981533 0.105954 0.775787 0.113 Uiso 1 1 calc R U . . .
C4 C 1.0056(6) 0.2424(3) 0.75982(19) 0.0892(10) Uani 1 1 d . . . . .
H4 H 1.147867 0.281255 0.803827 0.107 Uiso 1 1 calc R U . . .
C5 C 1.1414(7) 0.4829(3) 0.7545(3) 0.1027(11) Uani 1 1 d . . . . .
H5 H 1.261662 0.484473 0.799569 0.123 Uiso 1 1 calc R U . . .
C6 C 1.1478(8) 0.5709(3) 0.7349(3) 0.1190(13) Uani 1 1 d . . . . .
H6 H 1.274680 0.632035 0.766527 0.143 Uiso 1 1 calc R U . . .
C7 C 0.9688(8) 0.5695(3) 0.6690(3) 0.1163(13) Uani 1 1 d . . . . .
H7 H 0.975998 0.630416 0.657838 0.140 Uiso 1 1 calc R U . . .
C8 C 0.7783(7) 0.4799(3) 0.6189(3) 0.1040(11) Uani 1 1 d . . . . .
H8 H 0.657103 0.479625 0.574919 0.125 Uiso 1 1 calc R U . . .
N9 N 0.6064(4) 0.29060(18) 0.59881(15) 0.0736(6) Uani 1 1 d . . . . .
C10 C 0.6794(5) 0.2288(2) 0.64338(17) 0.0663(7) Uani 1 1 d . . . . .
C11 C 0.8916(5) 0.2897(2) 0.71019(18) 0.0720(7) Uani 1 1 d . . . . .
C12 C 0.9528(6) 0.3922(2) 0.7061(2) 0.0778(8) Uani 1 1 d . . . . .
C13 C 0.7760(6) 0.3901(2) 0.6374(2) 0.0794(8) Uani 1 1 d . . . . .
C14 C 0.4339(5) 0.2496(2) 0.51345(19) 0.0702(7) Uani 1 1 d . . . . .
C15 C 0.5116(5) 0.2650(2) 0.4313(2) 0.0814(8) Uani 1 1 d . . . . .
H15 H 0.672621 0.303468 0.433100 0.098 Uiso 1 1 calc R U . . .
C16 C 0.3468(6) 0.2226(3) 0.3468(2) 0.0830(9) Uani 1 1 d . . . . .
H16 H 0.398105 0.233868 0.292381 0.100 Uiso 1 1 calc R U . . .
C17 C 0.1074(5) 0.1637(2) 0.3417(2) 0.0731(8) Uani 1 1 d . . . . .
C18 C 0.0343(5) 0.1481(2) 0.42468(19) 0.0726(7) Uani 1 1 d . . . . .
H18 H -0.125376 0.108597 0.422959 0.087 Uiso 1 1 calc R U . . .
C19 C 0.1975(5) 0.1908(2) 0.50879(19) 0.0709(7) Uani 1 1 d . . . . .
H19 H 0.146810 0.179668 0.563313 0.085 Uiso 1 1 calc R U . . .
C20 C -0.0591(5) 0.1197(2) 0.2529(2) 0.0773(8) Uani 1 1 d . . . . .
C21 C -0.1922(6) 0.0856(2) 0.1792(2) 0.0792(8) Uani 1 1 d . . . . .
C22 C -0.3467(6) 0.0434(2) 0.08835(19) 0.0742(7) Uani 1 1 d . . . . .
C23 C -0.2764(6) 0.0780(2) 0.0153(2) 0.0759(8) Uani 1 1 d . . . . .
C24 C -0.4327(6) 0.0332(2) -0.0713(2) 0.0795(8) Uani 1 1 d . . . . .
H24 H -0.388180 0.055279 -0.120451 0.095 Uiso 1 1 calc R U . . .
C25 C -0.0407(6) 0.1603(3) 0.0307(2) 0.0991(10) Uani 1 1 d . . . . .
H25A H -0.015093 0.169149 -0.028774 0.149 Uiso 1 1 calc R U . . .
H25B H 0.099650 0.137030 0.047949 0.149 Uiso 1 1 calc R U . . .
H25C H -0.055477 0.227723 0.082972 0.149 Uiso 1 1 calc R U . . .
Cl1 Cl 0.523(2) 0.6694(8) -0.0001(8) 0.116(3) Uani 0.25 1 d . U P A -1
C31 C 0.510(6) 0.549(2) 0.002(2) 0.098(3) Uani 0.25 1 d . U P A -1
C32 C 0.370(7) 0.523(5) 0.061(3) 0.102(3) Uani 0.25 1 d . U P A -1
H32 H 0.317312 0.576172 0.114327 0.122 Uiso 0.25 1 calc R U P A -1
C33 C 0.307(6) 0.427(3) 0.045(2) 0.103(3) Uani 0.25 1 d . U P A -1
H33 H 0.162613 0.393477 0.061121 0.123 Uiso 0.25 1 calc R U P A -1
C34 C 0.513(6) 0.380(3) -0.007(2) 0.103(3) Uani 0.25 1 d . U P A -1
H34 H 0.524697 0.313094 -0.009959 0.124 Uiso 0.25 1 calc R U P A -1
C35 C 0.669(5) 0.421(3) -0.045(2) 0.106(3) Uani 0.25 1 d . U P A -1
H35 H 0.793750 0.383913 -0.073636 0.127 Uiso 0.25 1 calc R U P A -1
C36 C 0.673(11) 0.483(6) -0.047(5) 0.103(3) Uani 0.25 1 d . U P A -1
H36 H 0.789035 0.505127 -0.083975 0.124 Uiso 0.25 1 calc R U P A -1
Cl1B Cl 0.460(2) 0.6997(9) 0.0266(10) 0.130(3) Uani 0.25 1 d . U P B -2
C31B C 0.471(7) 0.569(3) 0.017(3) 0.100(3) Uani 0.25 1 d . U P B -2
C32B C 0.293(8) 0.531(4) 0.059(3) 0.103(3) Uani 0.25 1 d . U P B -2
H32B H 0.162234 0.565879 0.083547 0.123 Uiso 0.25 1 calc R U P B -2
C33B C 0.314(6) 0.421(2) 0.0681(19) 0.104(3) Uani 0.25 1 d . U P B -2
H33B H 0.233053 0.407851 0.117585 0.124 Uiso 0.25 1 calc R U P B -2
C34B C 0.409(5) 0.364(3) 0.024(2) 0.104(3) Uani 0.25 1 d . U P B -2
H34B H 0.366984 0.297156 0.024615 0.124 Uiso 0.25 1 calc R U P B -2
C35B C 0.615(5) 0.377(2) -0.045(2) 0.103(3) Uani 0.25 1 d . U P B -2
H35B H 0.700577 0.324249 -0.082647 0.124 Uiso 0.25 1 calc R U P B -2
C36B C 0.664(8) 0.518(2) -0.038(3) 0.102(3) Uani 0.25 1 d . U P B -2
H36B H 0.789426 0.549049 -0.065733 0.122 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 0.0181 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'
Cl Cl 0.3639 0.7018 '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
C2 C1 C10 117.6(3) . .
C2 C1 H1 121.2 . .
C10 C1 H1 121.2 . .
C1 C2 C3 121.9(3) . .
C1 C2 H2 119.0 . .
C3 C2 H2 119.0 . .
C4 C3 C2 120.3(3) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C11 119.5(3) . .
C3 C4 H4 120.3 . .
C11 C4 H4 120.3 . .
C6 C5 C12 118.9(4) . .
C6 C5 H5 120.6 . .
C12 C5 H5 120.6 . .
C5 C6 C7 120.8(4) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C6 C7 C8 121.8(4) . .
C6 C7 H7 119.1 . .
C8 C7 H7 119.1 . .
C7 C8 C13 117.1(4) . .
C7 C8 H8 121.4 . .
C13 C8 H8 121.4 . .
C13 N9 C10 107.5(2) . .
C13 N9 C14 125.7(2) . .
C10 N9 C14 125.1(2) . .
C1 C10 C11 121.7(3) . .
C1 C10 N9 129.3(2) . .
C11 C10 N9 109.0(2) . .
C4 C11 C10 119.1(3) . .
C4 C11 C12 133.7(3) . .
C10 C11 C12 107.1(2) . .
C5 C12 C13 120.1(3) . .
C5 C12 C11 132.8(3) . .
C13 C12 C11 107.1(3) . .
C8 C13 C12 121.2(3) . .
C8 C13 N9 129.4(3) . .
C12 C13 N9 109.3(3) . .
C19 C14 C15 119.5(3) . .
C19 C14 N9 121.3(2) . .
C15 C14 N9 119.1(3) . .
C16 C15 C14 119.4(3) . .
C16 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
C17 C16 C15 121.4(3) . .
C17 C16 H16 119.3 . .
C15 C16 H16 119.3 . .
C16 C17 C18 118.3(3) . .
C16 C17 C20 120.3(3) . .
C18 C17 C20 121.5(3) . .
C19 C18 C17 120.3(3) . .
C19 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
C14 C19 C18 121.1(3) . .
C14 C19 H19 119.5 . .
C18 C19 H19 119.5 . .
C21 C20 C17 178.2(3) . .
C20 C21 C22 178.2(3) . .
C24 C22 C23 119.4(2) 2_455 .
C24 C22 C21 120.1(3) 2_455 .
C23 C22 C21 120.5(3) . .
C24 C23 C22 117.6(3) . .
C24 C23 C25 121.4(3) . .
C22 C23 C25 121.0(3) . .
C23 C24 C22 123.0(3) . 2_455
C23 C24 H24 118.5 . .
C22 C24 H24 118.5 2_455 .
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(6) . .
C32 C31 Cl1 119(4) . .
C36 C31 Cl1 121(4) . .
C32 C31 C35 97(4) . .
C36 C31 C35 22(3) . .
Cl1 C31 C35 143(2) . .
C33 C32 C31 119(5) . .
C33 C32 H32 120.5 . .
C31 C32 H32 120.5 . .
C32 C33 C34 104(3) . .
C32 C33 H33 128.0 . .
C34 C33 H33 128.0 . .
C35 C34 C33 125(4) . .
C35 C34 C36 23(3) . .
C33 C34 C36 102(3) . .
C35 C34 H34 117.4 . .
C33 C34 H34 117.4 . .
C36 C34 H34 140.2 . .
C36 C35 C34 125(7) . .
C36 C35 C31 36(5) . .
C34 C35 C31 89(3) . .
C36 C35 H35 117.5 . .
C34 C35 H35 117.5 . .
C31 C35 H35 153.5 . .
C35 C36 C31 121(8) . .
C35 C36 C34 32(4) . .
C31 C36 C34 89(4) . .
C35 C36 H36 119.4 . .
C31 C36 H36 119.4 . .
C34 C36 H36 151.1 . .
C32B C31B C36B 129(4) . .
C32B C31B Cl1B 113(3) . .
C36B C31B Cl1B 117(4) . .
C31B C32B C33B 117(3) . .
C31B C32B H32B 121.7 . .
C33B C32B H32B 121.7 . .
C34B C33B C32B 126(3) . .
C34B C33B H33B 117.2 . .
C32B C33B H33B 117.2 . .
C33B C34B C35B 128(4) . .
C33B C34B H34B 115.9 . .
C35B C34B H34B 115.9 . .
C34B C35B C36B 109(3) . .
C34B C35B H35B 125.6 . .
C36B C35B H35B 125.6 . .
C31B C36B C35B 108(4) . .
C31B C36B H36B 126.0 . .
C35B C36B H36B 126.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.380(4) .
C1 C10 1.382(4) .
C1 H1 0.9300 .
C2 C3 1.383(4) .
C2 H2 0.9300 .
C3 C4 1.372(4) .
C3 H3 0.9300 .
C4 C11 1.396(4) .
C4 H4 0.9300 .
C5 C6 1.377(5) .
C5 C12 1.385(4) .
C5 H5 0.9300 .
C6 C7 1.378(5) .
C6 H6 0.9300 .
C7 C8 1.385(5) .
C7 H7 0.9300 .
C8 C13 1.395(4) .
C8 H8 0.9300 .
N9 C13 1.398(3) .
N9 C10 1.404(3) .
N9 C14 1.422(3) .
C10 C11 1.401(3) .
C11 C12 1.437(4) .
C12 C13 1.396(4) .
C14 C19 1.372(4) .
C14 C15 1.395(4) .
C15 C16 1.386(4) .
C15 H15 0.9300 .
C16 C17 1.385(4) .
C16 H16 0.9300 .
C17 C18 1.400(3) .
C17 C20 1.437(3) .
C18 C19 1.377(3) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.182(4) .
C21 C22 1.429(3) .
C22 C24 1.390(4) 2_455
C22 C23 1.402(4) .
C23 C24 1.382(4) .
C23 C25 1.495(4) .
C24 H24 0.9300 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
Cl1 C31 1.69(3) .
C31 C32 1.28(6) .
C31 C36 1.39(7) .
C31 C35 2.00(5) .
C32 C33 1.24(7) .
C32 H32 0.9300 .
C33 C34 1.47(6) .
C33 H33 0.9300 .
C34 C35 1.22(4) .
C34 C36 1.87(8) .
C34 H34 0.9300 .
C35 C36 0.89(7) .
C35 H35 0.9300 .
C36 H36 0.9300 .
Cl1B C31B 1.79(4) .
C31B C32B 1.31(6) .
C31B C36B 1.44(5) .
C32B C33B 1.63(6) .
C32B H32B 0.9300 .
C33B C34B 1.03(5) .
C33B H33B 0.9300 .
C34B C35B 1.56(4) .
C34B H34B 0.9300 .
C35B C36B 1.90(4) .
C35B H35B 0.9300 .
C36B H36B 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_4
C10 C1 C2 C3 -0.8(5) . .
C1 C2 C3 C4 1.1(5) . .
C2 C3 C4 C11 -0.2(5) . .
C12 C5 C6 C7 0.7(6) . .
C5 C6 C7 C8 -1.0(6) . .
C6 C7 C8 C13 -0.5(6) . .
C2 C1 C10 C11 -0.2(4) . .
C2 C1 C10 N9 177.1(3) . .
C13 N9 C10 C1 -176.9(3) . .
C14 N9 C10 C1 -11.3(4) . .
C13 N9 C10 C11 0.6(3) . .
C14 N9 C10 C11 166.3(2) . .
C3 C4 C11 C10 -0.8(4) . .
C3 C4 C11 C12 -175.9(3) . .
C1 C10 C11 C4 1.0(4) . .
N9 C10 C11 C4 -176.8(2) . .
C1 C10 C11 C12 177.3(2) . .
N9 C10 C11 C12 -0.5(3) . .
C6 C5 C12 C13 1.1(5) . .
C6 C5 C12 C11 -179.2(3) . .
C4 C11 C12 C5 -4.1(6) . .
C10 C11 C12 C5 -179.6(3) . .
C4 C11 C12 C13 175.7(3) . .
C10 C11 C12 C13 0.2(3) . .
C7 C8 C13 C12 2.3(5) . .
C7 C8 C13 N9 179.1(3) . .
C5 C12 C13 C8 -2.7(5) . .
C11 C12 C13 C8 177.6(3) . .
C5 C12 C13 N9 180.0(3) . .
C11 C12 C13 N9 0.2(3) . .
C10 N9 C13 C8 -177.6(3) . .
C14 N9 C13 C8 16.9(5) . .
C10 N9 C13 C12 -0.5(3) . .
C14 N9 C13 C12 -166.1(2) . .
C13 N9 C14 C19 -142.8(3) . .
C10 N9 C14 C19 54.1(4) . .
C13 N9 C14 C15 40.5(4) . .
C10 N9 C14 C15 -122.6(3) . .
C19 C14 C15 C16 1.4(4) . .
N9 C14 C15 C16 178.1(2) . .
C14 C15 C16 C17 -1.0(5) . .
C15 C16 C17 C18 0.2(4) . .
C15 C16 C17 C20 -179.4(3) . .
C16 C17 C18 C19 0.2(4) . .
C20 C17 C18 C19 179.8(2) . .
C15 C14 C19 C18 -1.0(4) . .
N9 C14 C19 C18 -177.7(2) . .
C17 C18 C19 C14 0.2(4) . .
C24 C22 C23 C24 -0.1(5) 2_455 .
C21 C22 C23 C24 179.3(2) . .
C24 C22 C23 C25 179.9(3) 2_455 .
C21 C22 C23 C25 -0.7(5) . .
C22 C23 C24 C22 0.1(5) . 2_455
C25 C23 C24 C22 -179.9(3) . 2_455
C36 C31 C32 C33 -28(6) . .
Cl1 C31 C32 C33 161(3) . .
C35 C31 C32 C33 -25(4) . .
C31 C32 C33 C34 28(4) . .
C32 C33 C34 C35 -17(4) . .
C32 C33 C34 C36 -17(3) . .
C33 C34 C35 C36 -2(7) . .
C33 C34 C35 C31 2(3) . .
C36 C34 C35 C31 4(5) . .
C34 C35 C36 C31 7(9) . .
C31 C35 C36 C34 -7(9) . .
C32 C31 C36 C35 7(9) . .
Cl1 C31 C36 C35 178(5) . .
C32 C31 C36 C34 11(5) . .
Cl1 C31 C36 C34 -178(2) . .
C35 C31 C36 C34 3(5) . .
C33 C34 C36 C35 179(6) . .
C35 C34 C36 C31 -174(8) . .
C33 C34 C36 C31 4(3) . .
C36B C31B C32B C33B 11(6) . .
Cl1B C31B C32B C33B -171(2) . .
C31B C32B C33B C34B -23(6) . .
C32B C33B C34B C35B 18(6) . .
C33B C34B C35B C36B -2(5) . .
C32B C31B C36B C35B 2(5) . .
Cl1B C31B C36B C35B -176(2) . .
