#------------------------------------------------------------------------------
#$Date: 2023-06-05 06:46:45 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284202 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/16/7131617.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_7131617
loop_
_publ_author_name
'Ghasemi, Mehran'
'Rahimi, Banafshe'
'Dehghan, Maryam'
'Bernoosha, Mohammad Hossein'
'Jafarpour, Farnaz'
_publ_section_title
;
 Syn- versus anti-carbopalladation of alkynes with
 organoborons: access to indoles symmetrically and unsymmetrically
 substituted on their 2,3-positions.
;
_journal_issue                   45
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6873
_journal_page_last               6876
_journal_paper_doi               10.1039/d3cc01753b
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C28 H22 Cl N'
_chemical_formula_sum            'C28 H22 Cl N'
_chemical_formula_weight         407.91
_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
_audit_creation_date             2022-06-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-10-24 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.60(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2102(18)
_cell_length_b                   20.916(4)
_cell_length_c                   11.778(2)
_cell_measurement_reflns_used    15614
_cell_measurement_temperature    290
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.9
_cell_volume                     2214.3(8)
_computing_cell_refinement       'Automar software package (3.3a, 2015)'
_computing_data_collection       'MAR345 dtb Program (1.24-4, 2013)'
_computing_data_reduction        'Automar software package (3.3a, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'PLATON (2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      290
_diffrn_detector                 'image-plate detector'
_diffrn_detector_area_resol_mean 0.81
_diffrn_detector_type            MAR345-dtb
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'one-circle diffractometer'
_diffrn_measurement_device_type  MAR-345-dtb
_diffrn_measurement_method       'image-plate detector - phi oscillation'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15614
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.008
_diffrn_reflns_theta_min         1.947
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0084(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0675
_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)+(0.0381P)²+0.8638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1385
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3605
_reflns_number_total             4293
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc01753b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7131617--7131619.cif.'
_cod_database_code               7131617
_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   0.982
_shelx_estimated_absorpt_t_min   0.964
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C14(H14), C16(H16), C19(H19), C27(H27), C28(H28), C31(H31),
 C33(H33), C35(H35), C41(H41), C44(H44), C45(H45), C48(H48), C49(H49), C53(H53),
  C56(H56)
2.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C)
;
_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
Cl1 Cl 0.88702(9) -0.09453(4) 0.88316(6) 0.0904(3) Uani 1 1 d . . . . .
N1 N 0.7357(2) -0.01619(8) 0.45573(15) 0.0563(4) Uani 1 1 d . . . . .
C3 C 0.6088(4) -0.25397(13) 0.2118(3) 0.0947(9) Uani 1 1 d . . . . .
H3A H 0.662350 -0.288067 0.258978 0.114 Uiso 1 1 calc R U . . .
H3B H 0.503349 -0.263043 0.200455 0.114 Uiso 1 1 calc R U . . .
C4 C 0.6829(2) 0.05236(10) 0.27873(18) 0.0551(5) Uani 1 1 d . . . . .
C5 C 0.7022(2) -0.07585(10) 0.39545(18) 0.0524(5) Uani 1 1 d . . . . .
C7 C 0.7288(2) 0.04439(10) 0.40561(18) 0.0525(5) Uani 1 1 d . . . . .
C8 C 0.5336(3) -0.14517(11) 0.2709(2) 0.0657(6) Uani 1 1 d . . . . .
H8 H 0.439076 -0.152774 0.225620 0.079 Uiso 1 1 calc R U . . .
C10 C 0.5617(2) -0.08784(10) 0.3298(2) 0.0590(5) Uani 1 1 d . . . . .
H10 H 0.486580 -0.057622 0.325147 0.071 Uiso 1 1 calc R U . . .
C13 C 0.7814(2) -0.00994(10) 0.57484(18) 0.0535(5) Uani 1 1 d . . . . .
C14 C 0.8536(3) 0.07329(11) 0.71752(19) 0.0604(5) Uani 1 1 d . . . . .
H14 H 0.871134 0.116087 0.737229 0.073 Uiso 1 1 calc R U . . .
C16 C 0.8045(3) -0.05730(11) 0.6602(2) 0.0624(6) Uani 1 1 d . . . . .
H16 H 0.789015 -0.100312 0.641424 0.075 Uiso 1 1 calc R U . . .
C19 C 0.8128(3) -0.12086(11) 0.4031(2) 0.0622(6) Uani 1 1 d . . . . .
H19 H 0.907741 -0.112698 0.447128 0.075 Uiso 1 1 calc R U . . .
C20 C 0.7906(2) 0.15878(10) 0.47565(19) 0.0559(5) Uani 1 1 d . . . . .
C21 C 0.7703(2) 0.08951(10) 0.49167(18) 0.0526(5) Uani 1 1 d . . . . .
C22 C 0.6418(3) -0.19150(11) 0.2772(2) 0.0661(6) Uani 1 1 d . . . . .
C26 C 0.8515(3) -0.03729(11) 0.7735(2) 0.0638(6) Uani 1 1 d . . . . .
C27 C 0.8575(3) 0.18159(11) 0.3883(2) 0.0645(6) Uani 1 1 d . . . . .
H27 H 0.886607 0.153056 0.336955 0.077 Uiso 1 1 calc R U . . .
C28 C 0.7816(3) -0.17859(11) 0.3446(2) 0.0697(6) Uani 1 1 d . . . . .
H28 H 0.856146 -0.209195 0.350914 0.084 Uiso 1 1 calc R U . . .
C31 C 0.8764(3) 0.02715(12) 0.8029(2) 0.0647(6) Uani 1 1 d . . . . .
H31 H 0.908514 0.038895 0.880460 0.078 Uiso 1 1 calc R U . . .
C32 C 0.6501(4) -0.25408(18) 0.0969(3) 0.1131(12) Uani 1 1 d . . . . .
H32A H 0.598082 -0.220319 0.049625 0.170 Uiso 1 1 calc R U . . .
H32B H 0.623486 -0.294413 0.059166 0.170 Uiso 1 1 calc R U . . .
H32C H 0.755367 -0.247577 0.107524 0.170 Uiso 1 1 calc R U . . .
C33 C 0.8807(3) 0.24644(13) 0.3776(2) 0.0778(7) Uani 1 1 d . . . . .
H33 H 0.923884 0.261117 0.318063 0.093 Uiso 1 1 calc R U . . .
C35 C 0.7576(3) 0.02160(13) 0.2044(2) 0.0723(7) Uani 1 1 d . . . . .
H35 H 0.837528 -0.005001 0.234799 0.087 Uiso 1 1 calc R U . . .
C41 C 0.7497(3) 0.20319(11) 0.5507(2) 0.0699(6) Uani 1 1 d . . . . .
H41 H 0.703851 0.189208 0.609185 0.084 Uiso 1 1 calc R U . . .
C44 C 0.8411(4) 0.28935(13) 0.4533(3) 0.0864(9) Uani 1 1 d . . . . .
H44 H 0.858284 0.332800 0.445755 0.104 Uiso 1 1 calc R U . . .
C45 C 0.5628(3) 0.09083(12) 0.2315(2) 0.0710(6) Uani 1 1 d . . . . .
H45 H 0.510284 0.111320 0.280056 0.085 Uiso 1 1 calc R U . . .
C48 C 0.7760(4) 0.26788(12) 0.5401(3) 0.0853(8) Uani 1 1 d . . . . .
H48 H 0.749478 0.296781 0.592068 0.102 Uiso 1 1 calc R U . . .
C49 C 0.5973(5) 0.06861(17) 0.0404(3) 0.0990(11) Uani 1 1 d . . . . .
H49 H 0.569369 0.074394 -0.039709 0.119 Uiso 1 1 calc R U . . .
C53 C 0.7146(4) 0.03004(16) 0.0865(3) 0.0944(10) Uani 1 1 d . . . . .
H53 H 0.765970 0.009256 0.037527 0.113 Uiso 1 1 calc R U . . .
C56 C 0.5205(4) 0.09892(15) 0.1125(3) 0.0925(9) Uani 1 1 d . . . . .
H56 H 0.439915 0.124953 0.081126 0.111 Uiso 1 1 calc R U . . .
C58 C 0.8039(2) 0.05554(10) 0.60089(18) 0.0536(5) Uani 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 '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
C7 N1 C5 126.58(17) . . ?
C13 N1 C5 124.76(17) . . ?
C13 N1 C7 108.66(17) . . ?
H3A C3 H3B 107.7 . . ?
C22 C3 H3A 108.8 . . ?
C22 C3 H3B 108.8 . . ?
C32 C3 H3A 108.8 . . ?
C32 C3 H3B 108.8 . . ?
C32 C3 C22 113.8(3) . . ?
C35 C4 C7 121.1(2) . . ?
C45 C4 C7 120.1(2) . . ?
C45 C4 C35 118.7(2) . . ?
C10 C5 N1 120.64(19) . . ?
C19 C5 N1 119.12(19) . . ?
C19 C5 C10 120.2(2) . . ?
N1 C7 C4 120.65(18) . . ?
C21 C7 N1 109.38(18) . . ?
C21 C7 C4 129.97(19) . . ?
C10 C8 H8 119.1 . . ?
C22 C8 H8 119.1 . . ?
C22 C8 C10 121.9(2) . . ?
C5 C10 C8 119.3(2) . . ?
C5 C10 H10 120.3 . . ?
C8 C10 H10 120.3 . . ?
N1 C13 C16 129.08(19) . . ?
N1 C13 C58 108.13(17) . . ?
C16 C13 C58 122.8(2) . . ?
C31 C14 H14 120.1 . . ?
C31 C14 C58 119.7(2) . . ?
C58 C14 H14 120.1 . . ?
C13 C16 H16 121.6 . . ?
C26 C16 C13 116.7(2) . . ?
C26 C16 H16 121.6 . . ?
C5 C19 H19 120.3 . . ?
C5 C19 C28 119.5(2) . . ?
C28 C19 H19 120.3 . . ?
C27 C20 C21 121.2(2) . . ?
C41 C20 C21 120.9(2) . . ?
C41 C20 C27 117.8(2) . . ?
C7 C21 C20 126.90(19) . . ?
C7 C21 C58 106.85(18) . . ?
C58 C21 C20 126.02(19) . . ?
C8 C22 C3 121.1(2) . . ?
C8 C22 C28 117.7(2) . . ?
C28 C22 C3 121.2(2) . . ?
C16 C26 Cl1 118.66(19) . . ?
C16 C26 C31 122.3(2) . . ?
C31 C26 Cl1 119.05(18) . . ?
C20 C27 H27 119.8 . . ?
C33 C27 C20 120.4(2) . . ?
C33 C27 H27 119.8 . . ?
C19 C28 H28 119.3 . . ?
C22 C28 C19 121.3(2) . . ?
C22 C28 H28 119.3 . . ?
C14 C31 C26 120.3(2) . . ?
C14 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?
C3 C32 H32A 109.5 . . ?
C3 C32 H32B 109.5 . . ?
C3 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 H33 119.5 . . ?
C44 C33 C27 121.0(3) . . ?
C44 C33 H33 119.5 . . ?
C4 C35 H35 119.7 . . ?
C53 C35 C4 120.5(3) . . ?
C53 C35 H35 119.8 . . ?
C20 C41 H41 119.4 . . ?
C48 C41 C20 121.2(3) . . ?
C48 C41 H41 119.4 . . ?
C33 C44 H44 120.2 . . ?
C48 C44 C33 119.6(2) . . ?
C48 C44 H44 120.2 . . ?
C4 C45 H45 119.9 . . ?
C56 C45 C4 120.2(3) . . ?
C56 C45 H45 119.9 . . ?
C41 C48 H48 119.9 . . ?
C44 C48 C41 120.1(3) . . ?
C44 C48 H48 119.9 . . ?
C53 C49 H49 120.1 . . ?
C53 C49 C56 119.8(3) . . ?
C56 C49 H49 120.1 . . ?
C35 C53 H53 119.7 . . ?
C49 C53 C35 120.6(3) . . ?
C49 C53 H53 119.7 . . ?
C45 C56 H56 119.9 . . ?
C49 C56 C45 120.2(3) . . ?
C49 C56 H56 119.9 . . ?
C13 C58 C21 106.97(18) . . ?
C14 C58 C13 118.20(19) . . ?
C14 C58 C21 134.8(2) . . ?
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 C26 1.739(2) . ?
N1 C5 1.435(3) . ?
N1 C7 1.394(3) . ?
N1 C13 1.380(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C22 1.514(3) . ?
C3 C32 1.483(4) . ?
C4 C7 1.471(3) . ?
C4 C35 1.384(3) . ?
C4 C45 1.383(3) . ?
C5 C10 1.378(3) . ?
C5 C19 1.375(3) . ?
C7 C21 1.377(3) . ?
C8 H8 0.9300 . ?
C8 C10 1.381(3) . ?
C8 C22 1.380(3) . ?
C10 H10 0.9300 . ?
C13 C16 1.394(3) . ?
C13 C58 1.409(3) . ?
C14 H14 0.9300 . ?
C14 C31 1.376(3) . ?
C14 C58 1.400(3) . ?
C16 H16 0.9300 . ?
C16 C26 1.375(3) . ?
C19 H19 0.9300 . ?
C19 C28 1.389(3) . ?
C20 C21 1.478(3) . ?
C20 C27 1.393(3) . ?
C20 C41 1.390(3) . ?
C21 C58 1.443(3) . ?
C22 C28 1.384(4) . ?
C26 C31 1.398(3) . ?
C27 H27 0.9300 . ?
C27 C33 1.383(3) . ?
C28 H28 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C44 1.370(4) . ?
C35 H35 0.9300 . ?
C35 C53 1.370(4) . ?
C41 H41 0.9300 . ?
C41 C48 1.385(3) . ?
C44 H44 0.9300 . ?
C44 C48 1.369(4) . ?
C45 H45 0.9300 . ?
C45 C56 1.381(4) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C49 C53 1.363(5) . ?
C49 C56 1.373(5) . ?
C53 H53 0.9300 . ?
C56 H56 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
Cl1 C26 C31 C14 178.00(19) . . . . ?
N1 C5 C10 C8 178.7(2) . . . . ?
N1 C5 C19 C28 -179.7(2) . . . . ?
N1 C7 C21 C20 174.4(2) . . . . ?
N1 C7 C21 C58 -0.4(2) . . . . ?
N1 C13 C16 C26 179.6(2) . . . . ?
N1 C13 C58 C14 -178.86(19) . . . . ?
N1 C13 C58 C21 -0.2(2) . . . . ?
C3 C22 C28 C19 178.9(2) . . . . ?
C4 C7 C21 C20 -5.4(4) . . . . ?
C4 C7 C21 C58 179.9(2) . . . . ?
C4 C35 C53 C49 -0.3(4) . . . . ?
C4 C45 C56 C49 0.2(4) . . . . ?
C5 N1 C7 C4 0.4(3) . . . . ?
C5 N1 C7 C21 -179.44(19) . . . . ?
C5 N1 C13 C16 -0.1(4) . . . . ?
C5 N1 C13 C58 179.68(19) . . . . ?
C5 C19 C28 C22 1.0(4) . . . . ?
C7 N1 C5 C10 -61.8(3) . . . . ?
C7 N1 C5 C19 117.6(2) . . . . ?
C7 N1 C13 C16 -179.7(2) . . . . ?
C7 N1 C13 C58 0.0(2) . . . . ?
C7 C4 C35 C53 -179.3(2) . . . . ?
C7 C4 C45 C56 179.3(2) . . . . ?
C7 C21 C58 C13 0.4(2) . . . . ?
C7 C21 C58 C14 178.7(2) . . . . ?
C8 C22 C28 C19 -0.6(4) . . . . ?
C10 C5 C19 C28 -0.3(3) . . . . ?
C10 C8 C22 C3 -179.9(2) . . . . ?
C10 C8 C22 C28 -0.4(4) . . . . ?
C13 N1 C5 C10 118.6(2) . . . . ?
C13 N1 C5 C19 -62.0(3) . . . . ?
C13 N1 C7 C4 -179.97(19) . . . . ?
C13 N1 C7 C21 0.2(2) . . . . ?
C13 C16 C26 Cl1 -178.26(18) . . . . ?
C13 C16 C26 C31 -0.5(4) . . . . ?
C16 C13 C58 C14 0.9(3) . . . . ?
C16 C13 C58 C21 179.5(2) . . . . ?
C16 C26 C31 C14 0.3(4) . . . . ?
C19 C5 C10 C8 -0.7(3) . . . . ?
C20 C21 C58 C13 -174.5(2) . . . . ?
C20 C21 C58 C14 3.8(4) . . . . ?
C20 C27 C33 C44 1.1(4) . . . . ?
C20 C41 C48 C44 1.1(4) . . . . ?
C21 C20 C27 C33 -177.5(2) . . . . ?
C21 C20 C41 C48 176.4(2) . . . . ?
C22 C8 C10 C5 1.0(4) . . . . ?
C27 C20 C21 C7 -40.0(3) . . . . ?
C27 C20 C21 C58 133.8(2) . . . . ?
C27 C20 C41 C48 -0.8(4) . . . . ?
C27 C33 C44 C48 -0.7(4) . . . . ?
C31 C14 C58 C13 -1.2(3) . . . . ?
C31 C14 C58 C21 -179.3(2) . . . . ?
C32 C3 C22 C8 95.0(4) . . . . ?
C32 C3 C22 C28 -84.4(4) . . . . ?
C33 C44 C48 C41 -0.4(4) . . . . ?
C35 C4 C7 N1 -57.0(3) . . . . ?
C35 C4 C7 C21 122.8(3) . . . . ?
C35 C4 C45 C56 -1.0(4) . . . . ?
C41 C20 C21 C7 143.0(2) . . . . ?
C41 C20 C21 C58 -43.2(3) . . . . ?
C41 C20 C27 C33 -0.4(3) . . . . ?
C45 C4 C7 N1 122.7(2) . . . . ?
C45 C4 C7 C21 -57.5(3) . . . . ?
C45 C4 C35 C53 1.1(4) . . . . ?
C53 C49 C56 C45 0.6(5) . . . . ?
C56 C49 C53 C35 -0.6(5) . . . . ?
C58 C13 C16 C26 -0.1(3) . . . . ?
C58 C14 C31 C26 0.6(4) . . . . ?
