#------------------------------------------------------------------------------
#$Date: 2020-08-01 02:12:40 +0300 (Sat, 01 Aug 2020) $
#$Revision: 254709 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/86/4038631.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_4038631
loop_
_publ_author_name
'Berrocal, Jose Augusto'
'Pfeifer, Lukas'
'Heijnen, Dorus'
'Feringa, Ben L.'
_publ_section_title
;
 Synthesis of Core-Modified Third-Generation Light-Driven Molecular
 Motors.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c01235
_journal_year                    2020
_chemical_formula_moiety         'C42 H26 Cl2'
_chemical_formula_sum            'C42 H26 Cl2'
_chemical_formula_weight         601.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 100.2820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4794(4)
_cell_length_b                   11.3565(3)
_cell_length_c                   17.3278(4)
_cell_measurement_reflns_used    9464
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.95
_cell_measurement_theta_min      3.53
_cell_volume                     2997.17(13)
_computing_cell_refinement       'Bruker SAINT 8.37A'
_computing_data_collection       'Bruker APEX3 V2016.1-0'
_computing_data_reduction        'Bruker SAINT 8.37A'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            61550
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.368
_diffrn_reflns_theta_min         3.529
_exptl_absorpt_coefficient_mu    2.172
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.6888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            clear_pale_red
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0450P)²+2.1446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0938
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5518
_reflns_number_total             6345
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c01235_si_002.cif
_cod_data_source_block           cu_LP18006_0m
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4038631
_shelx_shelxl_version_number     2018/1
_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   0.671
_shelx_estimated_absorpt_t_max   0.737
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Cl1 Cl 0.25339(3) 0.40097(3) 0.00688(2) 0.02563(10) Uani 1 1 d . . . . .
C1 C 0.36062(9) 0.86778(13) -0.05423(8) 0.0142(3) Uani 1 1 d . . . . .
C2 C 0.33506(9) 0.97230(13) -0.10465(8) 0.0152(3) Uani 1 1 d . . . . .
C26 C 0.09353(10) 1.08325(14) 0.08790(9) 0.0183(3) Uani 1 1 d . . . . .
H26 H 0.036702 1.115283 0.087183 0.022 Uiso 1 1 calc R U . . .
C3 C 0.29479(10) 1.07845(14) -0.09147(9) 0.0189(3) Uani 1 1 d . . . . .
H3 H 0.283825 1.097179 -0.040665 0.023 Uiso 1 1 calc R U . . .
C22 C 0.34241(9) 0.72720(13) 0.05263(8) 0.0136(3) Uani 1 1 d . . . . .
C4 C 0.27080(11) 1.15676(15) -0.15341(10) 0.0239(3) Uani 1 1 d . . . . .
H4 H 0.244569 1.229812 -0.144102 0.029 Uiso 1 1 calc R U . . .
C21 C 0.30887(9) 0.62496(13) 0.01312(9) 0.0153(3) Uani 1 1 d . . . . .
H21 H 0.296651 0.622789 -0.042570 0.018 Uiso 1 1 calc R U . . .
C5 C 0.28447(11) 1.13014(16) -0.22865(10) 0.0259(4) Uani 1 1 d . . . . .
H5 H 0.267815 1.184927 -0.270063 0.031 Uiso 1 1 calc R U . . .
C6 C 0.32240(10) 1.02364(15) -0.24328(9) 0.0219(3) Uani 1 1 d . . . . .
H6 H 0.330993 1.004357 -0.294725 0.026 Uiso 1 1 calc R U . . .
C7 C 0.34762(9) 0.94563(14) -0.18168(9) 0.0171(3) Uani 1 1 d . . . . .
C8 C 0.38897(9) 0.82982(14) -0.18134(9) 0.0172(3) Uani 1 1 d . . . . .
C10 C 0.46995(11) 0.66863(16) -0.22131(10) 0.0248(3) Uani 1 1 d . . . . .
H10 H 0.493070 0.627501 -0.260819 0.030 Uiso 1 1 calc R U . . .
Cl2 Cl 0.28779(2) 0.40932(3) 0.19267(2) 0.02051(9) Uani 1 1 d . . . . .
C14 C 0.35167(9) 0.84542(13) 0.02140(8) 0.0132(3) Uani 1 1 d . . . . .
C15 C 0.35403(9) 0.93374(12) 0.09086(8) 0.0124(3) Uani 1 1 d . . . . .
C16 C 0.38236(9) 0.84931(13) 0.16224(8) 0.0134(3) Uani 1 1 d . . . . .
C17 C 0.35844(9) 0.73040(13) 0.13472(8) 0.0137(3) Uani 1 1 d . . . . .
C20 C 0.29379(10) 0.52707(13) 0.05642(9) 0.0165(3) Uani 1 1 d . . . . .
C25 C 0.16670(10) 1.15602(13) 0.09664(9) 0.0178(3) Uani 1 1 d . . . . .
H25 H 0.159908 1.238566 0.102117 0.021 Uiso 1 1 calc R U . . .
C9 C 0.42472(10) 0.77353(15) -0.23957(9) 0.0211(3) Uani 1 1 d . . . . .
H9 H 0.418358 0.806093 -0.290779 0.025 Uiso 1 1 calc R U . . .
C19 C 0.30912(9) 0.53085(13) 0.13894(9) 0.0156(3) Uani 1 1 d . . . . .
C12 C 0.44633(10) 0.68003(14) -0.08711(9) 0.0200(3) Uani 1 1 d . . . . .
H12 H 0.455864 0.649472 -0.035248 0.024 Uiso 1 1 calc R U . . .
C11 C 0.48161(11) 0.62339(15) -0.14548(10) 0.0240(3) Uani 1 1 d . . . . .
H11 H 0.514151 0.552793 -0.133450 0.029 Uiso 1 1 calc R U . . .
C18 C 0.34019(9) 0.63251(13) 0.17826(9) 0.0150(3) Uani 1 1 d . . . . .
H18 H 0.349007 0.635894 0.233892 0.018 Uiso 1 1 calc R U . . .
C29 C 0.42644(9) 1.02539(13) 0.08842(9) 0.0154(3) Uani 1 1 d . . . . .
H29A H 0.411061 1.073752 0.041122 0.023 Uiso 1 1 calc R U . . .
H29B H 0.482249 0.985067 0.087630 0.023 Uiso 1 1 calc R U . . .
H29C H 0.432217 1.075821 0.134950 0.023 Uiso 1 1 calc R U . . .
C28 C 0.18793(9) 0.91585(13) 0.08124(8) 0.0149(3) Uani 1 1 d . . . . .
H28 H 0.194316 0.833247 0.075683 0.018 Uiso 1 1 calc R U . . .
C27 C 0.10493(10) 0.96276(14) 0.08021(9) 0.0186(3) Uani 1 1 d . . . . .
H27 H 0.055422 0.911957 0.074191 0.022 Uiso 1 1 calc R U . . .
C13 C 0.39675(9) 0.78222(13) -0.10538(9) 0.0161(3) Uani 1 1 d . . . . .
C36 C 0.49706(10) 0.96264(13) 0.35277(8) 0.0159(3) Uani 1 1 d . . . . .
C35 C 0.51205(11) 1.04824(14) 0.41081(9) 0.0200(3) Uani 1 1 d . . . . .
H35 H 0.554431 1.036044 0.456993 0.024 Uiso 1 1 calc R U . . .
C34 C 0.46378(11) 1.15239(14) 0.40010(9) 0.0219(3) Uani 1 1 d . . . . .
H34 H 0.473628 1.212225 0.438988 0.026 Uiso 1 1 calc R U . . .
C33 C 0.40123(11) 1.16904(14) 0.33264(9) 0.0205(3) Uani 1 1 d . . . . .
H33 H 0.367798 1.239657 0.326530 0.025 Uiso 1 1 calc R U . . .
C32 C 0.38683(10) 1.08392(14) 0.27398(9) 0.0175(3) Uani 1 1 d . . . . .
H32 H 0.343452 1.095877 0.228453 0.021 Uiso 1 1 calc R U . . .
C31 C 0.43658(9) 0.98110(13) 0.28260(8) 0.0152(3) Uani 1 1 d . . . . .
C30 C 0.43109(9) 0.87307(13) 0.23440(8) 0.0139(3) Uani 1 1 d . . . . .
C23 C 0.26223(9) 0.98779(13) 0.09028(8) 0.0130(3) Uani 1 1 d . . . . .
C40 C 0.59805(10) 0.62952(14) 0.31161(9) 0.0190(3) Uani 1 1 d . . . . .
H40 H 0.621449 0.556690 0.297890 0.023 Uiso 1 1 calc R U . . .
C39 C 0.63239(10) 0.68233(15) 0.38332(9) 0.0190(3) Uani 1 1 d . . . . .
H39 H 0.677004 0.643462 0.419061 0.023 Uiso 1 1 calc R U . . .
C38 C 0.60182(10) 0.79078(14) 0.40256(9) 0.0180(3) Uani 1 1 d . . . . .
H38 H 0.626401 0.827991 0.450572 0.022 Uiso 1 1 calc R U . . .
C37 C 0.53450(9) 0.84478(13) 0.35060(8) 0.0152(3) Uani 1 1 d . . . . .
C41 C 0.52991(10) 0.68250(14) 0.26007(9) 0.0171(3) Uani 1 1 d . . . . .
H41 H 0.507099 0.646212 0.211283 0.021 Uiso 1 1 calc R U . . .
C42 C 0.49515(9) 0.78948(13) 0.28042(8) 0.0143(3) Uani 1 1 d . . . . .
C24 C 0.24997(10) 1.10907(13) 0.09744(9) 0.0161(3) Uani 1 1 d . . . . .
H24 H 0.299238 1.160241 0.102954 0.019 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 0.0181 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'
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
_geom_angle_publ_flag
C14 C1 C2 130.62(14) . . ?
C14 C1 C13 124.24(13) . . ?
C2 C1 C13 105.08(12) . . ?
C3 C2 C7 118.68(14) . . ?
C3 C2 C1 132.42(14) . . ?
C7 C2 C1 108.47(13) . . ?
C27 C26 C25 118.80(14) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C4 C3 C2 119.44(15) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C21 C22 C17 120.10(13) . . ?
C21 C22 C14 129.21(13) . . ?
C17 C22 C14 109.90(13) . . ?
C5 C4 C3 121.30(16) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C20 C21 C22 119.00(13) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C6 C5 C4 120.06(15) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 119.06(15) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C6 C7 C2 121.42(15) . . ?
C6 C7 C8 129.77(14) . . ?
C2 C7 C8 108.81(13) . . ?
C9 C8 C13 121.56(15) . . ?
C9 C8 C7 129.90(14) . . ?
C13 C8 C7 108.26(13) . . ?
C9 C10 C11 120.44(15) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C1 C14 C22 123.95(13) . . ?
C1 C14 C15 128.85(13) . . ?
C22 C14 C15 107.12(11) . . ?
C29 C15 C23 113.91(12) . . ?
C29 C15 C14 109.32(11) . . ?
C23 C15 C14 110.78(11) . . ?
C29 C15 C16 109.52(11) . . ?
C23 C15 C16 112.08(11) . . ?
C14 C15 C16 100.39(11) . . ?
C30 C16 C17 123.27(13) . . ?
C30 C16 C15 129.29(13) . . ?
C17 C16 C15 106.86(11) . . ?
C22 C17 C18 120.69(13) . . ?
C22 C17 C16 110.19(13) . . ?
C18 C17 C16 128.54(13) . . ?
C21 C20 C19 120.79(14) . . ?
C21 C20 Cl1 118.51(11) . . ?
C19 C20 Cl1 120.68(12) . . ?
C26 C25 C24 120.59(14) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C10 C9 C8 118.60(15) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C18 C19 C20 120.45(14) . . ?
C18 C19 Cl2 118.96(11) . . ?
C20 C19 Cl2 120.58(12) . . ?
C11 C12 C13 119.42(15) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C11 C10 120.95(16) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C19 C18 C17 118.90(13) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C15 C29 H29A 109.5 . . ?
C15 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C15 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C28 C23 121.25(14) . . ?
C27 C28 H28 119.4 . . ?
C23 C28 H28 119.4 . . ?
C28 C27 C26 120.66(14) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C12 C13 C8 118.87(14) . . ?
C12 C13 C1 131.05(14) . . ?
C8 C13 C1 109.11(13) . . ?
C35 C36 C31 121.30(14) . . ?
C35 C36 C37 130.10(14) . . ?
C31 C36 C37 108.59(13) . . ?
C36 C35 C34 118.78(14) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C33 C34 C35 120.23(14) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C33 C32 121.06(15) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C32 C31 119.40(14) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C31 C36 119.09(14) . . ?
C32 C31 C30 131.36(14) . . ?
C36 C31 C30 109.02(13) . . ?
C16 C30 C31 130.34(14) . . ?
C16 C30 C42 124.57(13) . . ?
C31 C30 C42 105.06(12) . . ?
C28 C23 C24 117.63(13) . . ?
C28 C23 C15 120.40(13) . . ?
C24 C23 C15 121.96(13) . . ?
C41 C40 C39 120.66(15) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C38 C39 C40 120.34(14) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C38 C37 119.07(14) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C38 C37 C42 121.40(14) . . ?
C38 C37 C36 129.88(14) . . ?
C42 C37 C36 108.57(13) . . ?
C40 C41 C42 119.68(14) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C37 118.61(13) . . ?
C41 C42 C30 131.66(13) . . ?
C37 C42 C30 108.72(13) . . ?
C25 C24 C23 121.07(14) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
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
Cl1 C20 1.7284(15) . ?
C1 C14 1.366(2) . ?
C1 C2 1.485(2) . ?
C1 C13 1.490(2) . ?
C2 C3 1.395(2) . ?
C2 C7 1.416(2) . ?
C26 C27 1.389(2) . ?
C26 C25 1.388(2) . ?
C26 H26 0.9500 . ?
C3 C4 1.392(2) . ?
C3 H3 0.9500 . ?
C22 C21 1.400(2) . ?
C22 C17 1.400(2) . ?
C22 C14 1.464(2) . ?
C4 C5 1.391(2) . ?
C4 H4 0.9500 . ?
C21 C20 1.384(2) . ?
C21 H21 0.9500 . ?
C5 C6 1.387(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.462(2) . ?
C8 C9 1.390(2) . ?
C8 C13 1.408(2) . ?
C10 C9 1.389(3) . ?
C10 C11 1.392(2) . ?
C10 H10 0.9500 . ?
Cl2 C19 1.7293(15) . ?
C14 C15 1.5622(19) . ?
C15 C29 1.5356(19) . ?
C15 C23 1.5462(19) . ?
C15 C16 1.5646(19) . ?
C16 C30 1.367(2) . ?
C16 C17 1.458(2) . ?
C17 C18 1.400(2) . ?
C20 C19 1.408(2) . ?
C25 C24 1.393(2) . ?
C25 H25 0.9500 . ?
C9 H9 0.9500 . ?
C19 C18 1.382(2) . ?
C12 C11 1.390(2) . ?
C12 C13 1.396(2) . ?
C12 H12 0.9500 . ?
C11 H11 0.9500 . ?
C18 H18 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 C27 1.388(2) . ?
C28 C23 1.397(2) . ?
C28 H28 0.9500 . ?
C27 H27 0.9500 . ?
C36 C35 1.388(2) . ?
C36 C31 1.412(2) . ?
C36 C37 1.462(2) . ?
C35 C34 1.394(2) . ?
C35 H35 0.9500 . ?
C34 C33 1.391(2) . ?
C34 H34 0.9500 . ?
C33 C32 1.392(2) . ?
C33 H33 0.9500 . ?
C32 C31 1.392(2) . ?
C32 H32 0.9500 . ?
C31 C30 1.478(2) . ?
C30 C42 1.496(2) . ?
C23 C24 1.399(2) . ?
C40 C41 1.391(2) . ?
C40 C39 1.397(2) . ?
C40 H40 0.9500 . ?
C39 C38 1.381(2) . ?
C39 H39 0.9500 . ?
C38 C37 1.392(2) . ?
C38 H38 0.9500 . ?
C37 C42 1.407(2) . ?
C41 C42 1.399(2) . ?
C41 H41 0.9500 . ?
C24 H24 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
C14 C1 C2 C3 0.0(3) . . . . ?
C13 C1 C2 C3 177.20(15) . . . . ?
C14 C1 C2 C7 -172.12(14) . . . . ?
C13 C1 C2 C7 5.06(15) . . . . ?
C7 C2 C3 C4 -2.1(2) . . . . ?
C1 C2 C3 C4 -173.62(15) . . . . ?
C2 C3 C4 C5 1.4(2) . . . . ?
C17 C22 C21 C20 -1.4(2) . . . . ?
C14 C22 C21 C20 -170.04(14) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 C7 -1.1(2) . . . . ?
C5 C6 C7 C2 0.3(2) . . . . ?
C5 C6 C7 C8 -179.53(15) . . . . ?
C3 C2 C7 C6 1.3(2) . . . . ?
C1 C2 C7 C6 174.69(13) . . . . ?
C3 C2 C7 C8 -178.83(13) . . . . ?
C1 C2 C7 C8 -5.44(16) . . . . ?
C6 C7 C8 C9 9.7(3) . . . . ?
C2 C7 C8 C9 -170.16(15) . . . . ?
C6 C7 C8 C13 -176.50(15) . . . . ?
C2 C7 C8 C13 3.65(16) . . . . ?
C2 C1 C14 C22 151.51(15) . . . . ?
C13 C1 C14 C22 -25.2(2) . . . . ?
C2 C1 C14 C15 -32.0(2) . . . . ?
C13 C1 C14 C15 151.27(14) . . . . ?
C21 C22 C14 C1 -26.4(2) . . . . ?
C17 C22 C14 C1 164.01(13) . . . . ?
C21 C22 C14 C15 156.47(14) . . . . ?
C17 C22 C14 C15 -13.12(15) . . . . ?
C1 C14 C15 C29 -40.42(19) . . . . ?
C22 C14 C15 C29 136.52(12) . . . . ?
C1 C14 C15 C23 85.90(17) . . . . ?
C22 C14 C15 C23 -97.16(13) . . . . ?
C1 C14 C15 C16 -155.53(14) . . . . ?
C22 C14 C15 C16 21.41(13) . . . . ?
C29 C15 C16 C30 33.8(2) . . . . ?
C23 C15 C16 C30 -93.68(17) . . . . ?
C14 C15 C16 C30 148.70(14) . . . . ?
C29 C15 C16 C17 -137.58(12) . . . . ?
C23 C15 C16 C17 94.99(13) . . . . ?
C14 C15 C16 C17 -22.63(13) . . . . ?
C21 C22 C17 C18 -0.9(2) . . . . ?
C14 C22 C17 C18 169.83(13) . . . . ?
C21 C22 C17 C16 -172.84(13) . . . . ?
C14 C22 C17 C16 -2.16(16) . . . . ?
C30 C16 C17 C22 -155.47(13) . . . . ?
C15 C16 C17 C22 16.50(15) . . . . ?
C30 C16 C17 C18 33.3(2) . . . . ?
C15 C16 C17 C18 -154.68(14) . . . . ?
C22 C21 C20 C19 2.0(2) . . . . ?
C22 C21 C20 Cl1 -179.37(11) . . . . ?
C27 C26 C25 C24 0.2(2) . . . . ?
C11 C10 C9 C8 -2.2(2) . . . . ?
C13 C8 C9 C10 -0.8(2) . . . . ?
C7 C8 C9 C10 172.29(15) . . . . ?
C21 C20 C19 C18 -0.5(2) . . . . ?
Cl1 C20 C19 C18 -179.02(11) . . . . ?
C21 C20 C19 Cl2 178.52(11) . . . . ?
Cl1 C20 C19 Cl2 -0.05(18) . . . . ?
C13 C12 C11 C10 1.5(2) . . . . ?
C9 C10 C11 C12 1.8(3) . . . . ?
C20 C19 C18 C17 -1.8(2) . . . . ?
Cl2 C19 C18 C17 179.24(11) . . . . ?
C22 C17 C18 C19 2.4(2) . . . . ?
C16 C17 C18 C19 172.79(14) . . . . ?
C23 C28 C27 C26 0.2(2) . . . . ?
C25 C26 C27 C28 0.0(2) . . . . ?
C11 C12 C13 C8 -4.4(2) . . . . ?
C11 C12 C13 C1 -171.78(15) . . . . ?
C9 C8 C13 C12 4.1(2) . . . . ?
C7 C8 C13 C12 -170.32(13) . . . . ?
C9 C8 C13 C1 174.06(13) . . . . ?
C7 C8 C13 C1 -0.37(16) . . . . ?
C14 C1 C13 C12 -17.1(2) . . . . ?
C2 C1 C13 C12 165.48(15) . . . . ?
C14 C1 C13 C8 174.58(13) . . . . ?
C2 C1 C13 C8 -2.83(15) . . . . ?
C31 C36 C35 C34 2.3(2) . . . . ?
C37 C36 C35 C34 -176.53(15) . . . . ?
C36 C35 C34 C33 0.6(2) . . . . ?
C35 C34 C33 C32 -1.4(2) . . . . ?
C34 C33 C32 C31 -0.7(2) . . . . ?
C33 C32 C31 C36 3.6(2) . . . . ?
C33 C32 C31 C30 174.16(15) . . . . ?
C35 C36 C31 C32 -4.4(2) . . . . ?
C37 C36 C31 C32 174.63(13) . . . . ?
C35 C36 C31 C30 -176.94(13) . . . . ?
C37 C36 C31 C30 2.09(16) . . . . ?
C17 C16 C30 C31 -156.48(14) . . . . ?
C15 C16 C30 C31 33.5(2) . . . . ?
C17 C16 C30 C42 25.9(2) . . . . ?
C15 C16 C30 C42 -144.14(14) . . . . ?
C32 C31 C30 C16 9.2(3) . . . . ?
C36 C31 C30 C16 -179.50(15) . . . . ?
C32 C31 C30 C42 -172.85(15) . . . . ?
C36 C31 C30 C42 -1.55(15) . . . . ?
C27 C28 C23 C24 -0.7(2) . . . . ?
C27 C28 C23 C15 -179.71(13) . . . . ?
C29 C15 C23 C28 171.01(12) . . . . ?
C14 C15 C23 C28 47.28(17) . . . . ?
C16 C15 C23 C28 -63.94(16) . . . . ?
C29 C15 C23 C24 -8.00(19) . . . . ?
C14 C15 C23 C24 -131.73(14) . . . . ?
C16 C15 C23 C24 117.05(15) . . . . ?
C41 C40 C39 C38 -3.0(2) . . . . ?
C40 C39 C38 C37 2.0(2) . . . . ?
C39 C38 C37 C42 2.2(2) . . . . ?
C39 C38 C37 C36 -172.90(14) . . . . ?
C35 C36 C37 C38 -7.3(3) . . . . ?
C31 C36 C37 C38 173.74(15) . . . . ?
C35 C36 C37 C42 177.09(15) . . . . ?
C31 C36 C37 C42 -1.82(16) . . . . ?
C39 C40 C41 C42 -0.3(2) . . . . ?
C40 C41 C42 C37 4.4(2) . . . . ?
C40 C41 C42 C30 171.42(15) . . . . ?
C38 C37 C42 C41 -5.4(2) . . . . ?
C36 C37 C42 C41 170.66(13) . . . . ?
C38 C37 C42 C30 -175.19(13) . . . . ?
C36 C37 C42 C30 0.82(16) . . . . ?
C16 C30 C42 C41 10.5(2) . . . . ?
C31 C30 C42 C41 -167.61(15) . . . . ?
C16 C30 C42 C37 178.52(13) . . . . ?
C31 C30 C42 C37 0.42(15) . . . . ?
C26 C25 C24 C23 -0.6(2) . . . . ?
C28 C23 C24 C25 0.8(2) . . . . ?
C15 C23 C24 C25 179.88(13) . . . . ?
