#------------------------------------------------------------------------------
#$Date: 2021-07-23 04:58:45 +0300 (Fri, 23 Jul 2021) $
#$Revision: 267711 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/42/1564243.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_1564243
loop_
_publ_author_name
'Devkota, Shreedhar'
'Kim, Suyeon'
'Yoo, Seok Yeol'
'Mohandoss, Sonaimuthu'
'Baik, Mu-Hyun'
'Lee, Yong Rok'
_publ_section_title
;
 Ruthenium(II)-catalyzed regioselective direct C4-- and C5--diamidation of
 indoles and mechanistic studies
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02138A
_journal_year                    2021
_chemical_formula_moiety         'C35 H25 N3 O3'
_chemical_formula_sum            'C35 H25 N3 O3'
_chemical_formula_weight         535.58
_chemical_melting_point          536
_chemical_name_systematic
N,N'-(3-Formyl-1,2-diphenyl-1H-indole-4,5-diyl)dibenzamide
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-03-13 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.0479(5)
_cell_length_b                   18.5786(9)
_cell_length_c                   24.7785(12)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.18
_cell_volume                     5546.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'PHOTON III M14'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            223588
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.307
_diffrn_reflns_theta_min         2.192
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane/EtOAc'
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         6880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0497
_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)+(0.0505P)²+2.5484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1322
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5784
_reflns_number_total             6880
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc02138a2.cif
_cod_data_source_block           SD_736
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               1564243
_shelx_shelxl_version_number     2014/7
_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   0.980
_shelx_estimated_absorpt_t_max   0.994
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
N1 N 0.48880(10) 0.47358(7) 0.40090(5) 0.0380(3) Uani 1 1 d . . . . .
C1 C 0.39790(13) 0.44469(8) 0.42567(6) 0.0395(3) Uani 1 1 d . . . . .
C2 C 0.30773(12) 0.49069(8) 0.41848(6) 0.0387(3) Uani 1 1 d . . . . .
C3 C 0.34668(11) 0.55112(8) 0.38660(5) 0.0342(3) Uani 1 1 d . . . . .
C4 C 0.29789(11) 0.61380(8) 0.36486(5) 0.0331(3) Uani 1 1 d . . . . .
C5 C 0.36630(11) 0.66250(8) 0.33805(6) 0.0338(3) Uani 1 1 d . . . . .
C6 C 0.47831(11) 0.64622(8) 0.32787(6) 0.0366(3) Uani 1 1 d . . . . .
H6 H 0.5218 0.6790 0.3082 0.044 Uiso 1 1 calc R U . . .
C7 C 0.52555(11) 0.58359(8) 0.34596(6) 0.0372(3) Uani 1 1 d . . . . .
H7 H 0.5996 0.5719 0.3379 0.045 Uiso 1 1 calc R U . . .
C8 C 0.45934(11) 0.53830(8) 0.37662(6) 0.0352(3) Uani 1 1 d . . . . .
C9 C 0.59834(13) 0.44367(9) 0.39613(6) 0.0436(4) Uani 1 1 d . . . . .
C10 C 0.68608(14) 0.48018(12) 0.41886(8) 0.0577(5) Uani 1 1 d . . . . .
H10 H 0.6734 0.5224 0.4388 0.069 Uiso 1 1 calc R U . . .
C11 C 0.79310(17) 0.45442(15) 0.41225(10) 0.0792(7) Uani 1 1 d . . . . .
H11 H 0.8533 0.4791 0.4278 0.095 Uiso 1 1 calc R U . . .
C12 C 0.8107(2) 0.39305(16) 0.38309(11) 0.0912(10) Uani 1 1 d . . . . .
H12 H 0.8833 0.3755 0.3785 0.109 Uiso 1 1 calc R U . . .
C13 C 0.7225(3) 0.35677(13) 0.36036(12) 0.0928(10) Uani 1 1 d . . . . .
H13 H 0.7355 0.3146 0.3404 0.111 Uiso 1 1 calc R U . . .
C14 C 0.6148(2) 0.38175(10) 0.36653(9) 0.0665(6) Uani 1 1 d . . . . .
H14 H 0.5546 0.3571 0.3510 0.080 Uiso 1 1 calc R U . . .
C15 C 0.40484(13) 0.37721(8) 0.45709(6) 0.0411(3) Uani 1 1 d . . . . .
C16 C 0.48604(15) 0.36901(10) 0.49690(6) 0.0475(4) Uani 1 1 d . . . . .
H16 H 0.5379 0.4059 0.5029 0.057 Uiso 1 1 calc R U . . .
C17 C 0.49037(17) 0.30697(10) 0.52737(7) 0.0558(5) Uani 1 1 d . . . . .
H17 H 0.5452 0.3018 0.5541 0.067 Uiso 1 1 calc R U . . .
C18 C 0.41520(18) 0.25276(10) 0.51892(7) 0.0601(5) Uani 1 1 d . . . . .
H18 H 0.4183 0.2108 0.5401 0.072 Uiso 1 1 calc R U . . .
C19 C 0.33501(18) 0.25962(10) 0.47947(8) 0.0581(5) Uani 1 1 d . . . . .
H19 H 0.2839 0.2222 0.4736 0.070 Uiso 1 1 calc R U . . .
C20 C 0.32969(15) 0.32164(9) 0.44843(7) 0.0495(4) Uani 1 1 d . . . . .
H20 H 0.2752 0.3261 0.4215 0.059 Uiso 1 1 calc R U . . .
C21 C 0.20347(14) 0.48091(10) 0.44618(7) 0.0507(4) Uani 1 1 d . . . . .
H21 H 0.1937 0.4374 0.4649 0.061 Uiso 1 1 calc R U . . .
O1 O 0.12686(11) 0.52365(8) 0.44766(6) 0.0692(4) Uani 1 1 d . . . . .
N2 N 0.18305(9) 0.62549(7) 0.37278(5) 0.0356(3) Uani 1 1 d . . . . .
H2 H 0.1542(16) 0.5993(10) 0.4000(8) 0.052(5) Uiso 1 1 d . . . . .
C22 C 0.10964(11) 0.64877(8) 0.33519(6) 0.0331(3) Uani 1 1 d . . . . .
O2 O 0.13550(8) 0.66600(6) 0.28879(4) 0.0394(2) Uani 1 1 d . . . . .
C23 C -0.00835(11) 0.65290(8) 0.35348(6) 0.0338(3) Uani 1 1 d . . . . .
C24 C -0.09073(12) 0.65511(9) 0.31445(6) 0.0427(3) Uani 1 1 d . . . . .
H24 H -0.0715 0.6522 0.2777 0.051 Uiso 1 1 calc R U . . .
C25 C -0.20057(13) 0.66152(11) 0.32916(7) 0.0512(4) Uani 1 1 d . . . . .
H25 H -0.2560 0.6620 0.3025 0.061 Uiso 1 1 calc R U . . .
C26 C -0.22943(13) 0.66719(10) 0.38278(7) 0.0518(4) Uani 1 1 d . . . . .
H26 H -0.3043 0.6729 0.3926 0.062 Uiso 1 1 calc R U . . .
C27 C -0.14852(14) 0.66441(11) 0.42192(7) 0.0534(4) Uani 1 1 d . . . . .
H27 H -0.1682 0.6678 0.4585 0.064 Uiso 1 1 calc R U . . .
C28 C -0.03814(13) 0.65662(10) 0.40748(6) 0.0462(4) Uani 1 1 d . . . . .
H28 H 0.0168 0.6538 0.4343 0.055 Uiso 1 1 calc R U . . .
N3 N 0.32384(10) 0.72932(7) 0.31989(5) 0.0370(3) Uani 1 1 d . . . . .
H3 H 0.2627(15) 0.7278(9) 0.3011(7) 0.045(5) Uiso 1 1 d . . . . .
C29 C 0.37006(12) 0.79374(9) 0.33109(6) 0.0417(3) Uani 1 1 d . . . . .
O3 O 0.45337(11) 0.80000(7) 0.35898(6) 0.0677(4) Uani 1 1 d . . . . .
C30 C 0.31295(14) 0.85762(9) 0.30729(6) 0.0446(3) Uani 1 1 d . . . . .
C31 C 0.37412(19) 0.92030(10) 0.30123(8) 0.0603(5) Uani 1 1 d . . . . .
H31 H 0.4482 0.9217 0.3131 0.072 Uiso 1 1 calc R U . . .
C32 C 0.3276(3) 0.98034(11) 0.27813(9) 0.0806(8) Uani 1 1 d . . . . .
H32 H 0.3709 1.0218 0.2726 0.097 Uiso 1 1 calc R U . . .
C33 C 0.2189(3) 0.97994(13) 0.26329(9) 0.0921(9) Uani 1 1 d . . . . .
H33 H 0.1872 1.0211 0.2476 0.111 Uiso 1 1 calc R U . . .
C34 C 0.1553(2) 0.91953(14) 0.27123(10) 0.0841(8) Uani 1 1 d . . . . .
H34 H 0.0795 0.9202 0.2622 0.101 Uiso 1 1 calc R U . . .
C35 C 0.20222(17) 0.85764(11) 0.29239(8) 0.0603(5) Uani 1 1 d . . . . .
H35 H 0.1591 0.8158 0.2966 0.072 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'
O O 0.0106 0.0060 '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
C1 N1 C8 109.25(12) . . ?
C1 N1 C9 128.44(13) . . ?
C8 N1 C9 122.23(12) . . ?
N1 C1 C2 109.07(13) . . ?
N1 C1 C15 121.65(13) . . ?
C2 C1 C15 129.17(14) . . ?
C1 C2 C21 122.72(14) . . ?
C1 C2 C3 106.98(13) . . ?
C21 C2 C3 129.65(14) . . ?
C8 C3 C4 118.47(13) . . ?
C8 C3 C2 106.15(12) . . ?
C4 C3 C2 135.37(13) . . ?
C5 C4 C3 118.14(12) . . ?
C5 C4 N2 123.06(13) . . ?
C3 C4 N2 118.76(12) . . ?
C4 C5 C6 120.94(13) . . ?
C4 C5 N3 120.49(12) . . ?
C6 C5 N3 118.57(12) . . ?
C7 C6 C5 121.50(13) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 117.10(13) . . ?
C6 C7 H7 121.5 . . ?
C8 C7 H7 121.5 . . ?
C7 C8 N1 127.96(13) . . ?
C7 C8 C3 123.47(13) . . ?
N1 C8 C3 108.55(12) . . ?
C10 C9 C14 121.25(17) . . ?
C10 C9 N1 118.76(15) . . ?
C14 C9 N1 119.88(17) . . ?
C9 C10 C11 119.8(2) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.3(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 120.9(2) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 118.2(2) . . ?
C9 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C20 C15 C16 118.95(15) . . ?
C20 C15 C1 120.78(14) . . ?
C16 C15 C1 120.26(15) . . ?
C17 C16 C15 120.27(17) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 120.37(17) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.19(16) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 120.12(18) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 120.10(17) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
O1 C21 C2 126.29(15) . . ?
O1 C21 H21 116.9 . . ?
C2 C21 H21 116.9 . . ?
C22 N2 C4 126.30(12) . . ?
C22 N2 H2 115.8(12) . . ?
C4 N2 H2 113.5(12) . . ?
O2 C22 N2 123.96(12) . . ?
O2 C22 C23 120.65(12) . . ?
N2 C22 C23 115.39(12) . . ?
C24 C23 C28 119.09(13) . . ?
C24 C23 C22 118.10(13) . . ?
C28 C23 C22 122.78(12) . . ?
C25 C24 C23 120.38(15) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 120.28(15) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 119.87(15) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.14(16) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 120.20(14) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?
C29 N3 C5 124.28(12) . . ?
C29 N3 H3 119.1(12) . . ?
C5 N3 H3 116.6(12) . . ?
O3 C29 N3 122.62(15) . . ?
O3 C29 C30 121.68(15) . . ?
N3 C29 C30 115.70(13) . . ?
C35 C30 C31 118.89(17) . . ?
C35 C30 C29 123.35(15) . . ?
C31 C30 C29 117.74(16) . . ?
C32 C31 C30 120.7(2) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C33 C32 C31 120.1(2) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.2(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C35 120.3(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C30 C35 C34 119.7(2) . . ?
C30 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
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
N1 C1 1.3653(19) . ?
N1 C8 1.3907(18) . ?
N1 C9 1.4369(19) . ?
C1 C2 1.394(2) . ?
C1 C15 1.478(2) . ?
C2 C21 1.443(2) . ?
C2 C3 1.451(2) . ?
C3 C8 1.4001(19) . ?
C3 C4 1.4113(19) . ?
C4 C5 1.3924(19) . ?
C4 N2 1.4143(17) . ?
C5 C6 1.4057(19) . ?
C5 N3 1.4162(18) . ?
C6 C7 1.371(2) . ?
C6 H6 0.9400 . ?
C7 C8 1.386(2) . ?
C7 H7 0.9400 . ?
C9 C10 1.376(3) . ?
C9 C14 1.379(3) . ?
C10 C11 1.385(2) . ?
C10 H10 0.9400 . ?
C11 C12 1.366(4) . ?
C11 H11 0.9400 . ?
C12 C13 1.379(4) . ?
C12 H12 0.9400 . ?
C13 C14 1.387(3) . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C15 C20 1.390(2) . ?
C15 C16 1.397(2) . ?
C16 C17 1.379(2) . ?
C16 H16 0.9400 . ?
C17 C18 1.371(3) . ?
C17 H17 0.9400 . ?
C18 C19 1.380(3) . ?
C18 H18 0.9400 . ?
C19 C20 1.387(2) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 O1 1.218(2) . ?
C21 H21 0.9400 . ?
N2 C22 1.3553(17) . ?
N2 H2 0.90(2) . ?
C22 O2 1.2334(17) . ?
C22 C23 1.4941(18) . ?
C23 C24 1.386(2) . ?
C23 C28 1.387(2) . ?
C24 C25 1.378(2) . ?
C24 H24 0.9400 . ?
C25 C26 1.378(2) . ?
C25 H25 0.9400 . ?
C26 C27 1.376(2) . ?
C26 H26 0.9400 . ?
C27 C28 1.385(2) . ?
C27 H27 0.9400 . ?
C28 H28 0.9400 . ?
N3 C29 1.3489(19) . ?
N3 H3 0.871(19) . ?
C29 O3 1.2242(19) . ?
C29 C30 1.493(2) . ?
C30 C35 1.384(3) . ?
C30 C31 1.386(2) . ?
C31 C32 1.373(3) . ?
C31 H31 0.9400 . ?
C32 C33 1.361(4) . ?
C32 H32 0.9400 . ?
C33 C34 1.373(4) . ?
C33 H33 0.9400 . ?
C34 C35 1.385(3) . ?
C34 H34 0.9400 . ?
C35 H35 0.9400 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 O2 0.871(19) 1.940(18) 2.6694(15) 140.4(16) .
N2 H2 O1 0.90(2) 1.86(2) 2.7351(18) 161.5(18) .
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
C8 N1 C1 C2 -0.74(17) . . . . ?
C9 N1 C1 C2 -177.38(14) . . . . ?
C8 N1 C1 C15 -177.23(13) . . . . ?
C9 N1 C1 C15 6.1(2) . . . . ?
N1 C1 C2 C21 -170.85(15) . . . . ?
C15 C1 C2 C21 5.3(3) . . . . ?
N1 C1 C2 C3 0.73(17) . . . . ?
C15 C1 C2 C3 176.87(14) . . . . ?
C1 C2 C3 C8 -0.45(16) . . . . ?
C21 C2 C3 C8 170.34(16) . . . . ?
C1 C2 C3 C4 178.35(15) . . . . ?
C21 C2 C3 C4 -10.9(3) . . . . ?
C8 C3 C4 C5 -4.8(2) . . . . ?
C2 C3 C4 C5 176.51(15) . . . . ?
C8 C3 C4 N2 177.27(13) . . . . ?
C2 C3 C4 N2 -1.4(2) . . . . ?
C3 C4 C5 C6 6.7(2) . . . . ?
N2 C4 C5 C6 -175.52(13) . . . . ?
C3 C4 C5 N3 -174.09(12) . . . . ?
N2 C4 C5 N3 3.7(2) . . . . ?
C4 C5 C6 C7 -3.0(2) . . . . ?
N3 C5 C6 C7 177.74(13) . . . . ?
C5 C6 C7 C8 -2.5(2) . . . . ?
C6 C7 C8 N1 -177.63(14) . . . . ?
C6 C7 C8 C3 4.4(2) . . . . ?
C1 N1 C8 C7 -177.77(14) . . . . ?
C9 N1 C8 C7 -0.9(2) . . . . ?
C1 N1 C8 C3 0.44(16) . . . . ?
C9 N1 C8 C3 177.34(13) . . . . ?
C4 C3 C8 C7 -0.7(2) . . . . ?
C2 C3 C8 C7 178.32(13) . . . . ?
C4 C3 C8 N1 -179.02(12) . . . . ?
C2 C3 C8 N1 0.01(15) . . . . ?
C1 N1 C9 C10 -118.42(18) . . . . ?
C8 N1 C9 C10 65.3(2) . . . . ?
C1 N1 C9 C14 65.3(2) . . . . ?
C8 N1 C9 C14 -110.94(18) . . . . ?
C14 C9 C10 C11 -0.3(3) . . . . ?
N1 C9 C10 C11 -176.49(17) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C10 C11 C12 C13 -0.1(3) . . . . ?
C11 C12 C13 C14 0.1(4) . . . . ?
C10 C9 C14 C13 0.3(3) . . . . ?
N1 C9 C14 C13 176.46(17) . . . . ?
C12 C13 C14 C9 -0.2(3) . . . . ?
N1 C1 C15 C20 -130.67(16) . . . . ?
C2 C1 C15 C20 53.6(2) . . . . ?
N1 C1 C15 C16 50.7(2) . . . . ?
C2 C1 C15 C16 -125.03(18) . . . . ?
C20 C15 C16 C17 -0.7(2) . . . . ?
C1 C15 C16 C17 177.97(15) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C16 C17 C18 C19 0.5(3) . . . . ?
C17 C18 C19 C20 -0.4(3) . . . . ?
C18 C19 C20 C15 -0.2(3) . . . . ?
C16 C15 C20 C19 0.8(2) . . . . ?
C1 C15 C20 C19 -177.87(15) . . . . ?
C1 C2 C21 O1 169.43(19) . . . . ?
C3 C2 C21 O1 -0.1(3) . . . . ?
C5 C4 N2 C22 45.7(2) . . . . ?
C3 C4 N2 C22 -136.50(15) . . . . ?
C4 N2 C22 O2 -3.3(2) . . . . ?
C4 N2 C22 C23 176.92(13) . . . . ?
O2 C22 C23 C24 19.1(2) . . . . ?
N2 C22 C23 C24 -161.14(14) . . . . ?
O2 C22 C23 C28 -159.07(15) . . . . ?
N2 C22 C23 C28 20.7(2) . . . . ?
C28 C23 C24 C25 0.5(2) . . . . ?
C22 C23 C24 C25 -177.68(15) . . . . ?
C23 C24 C25 C26 1.3(3) . . . . ?
C24 C25 C26 C27 -1.8(3) . . . . ?
C25 C26 C27 C28 0.6(3) . . . . ?
C26 C27 C28 C23 1.2(3) . . . . ?
C24 C23 C28 C27 -1.7(3) . . . . ?
C22 C23 C28 C27 176.38(16) . . . . ?
C4 C5 N3 C29 127.85(16) . . . . ?
C6 C5 N3 C29 -52.9(2) . . . . ?
C5 N3 C29 O3 -1.0(3) . . . . ?
C5 N3 C29 C30 179.14(13) . . . . ?
O3 C29 C30 C35 -156.52(18) . . . . ?
N3 C29 C30 C35 23.4(2) . . . . ?
O3 C29 C30 C31 21.9(2) . . . . ?
N3 C29 C30 C31 -158.24(15) . . . . ?
C35 C30 C31 C32 -3.5(3) . . . . ?
C29 C30 C31 C32 178.03(17) . . . . ?
C30 C31 C32 C33 3.2(3) . . . . ?
C31 C32 C33 C34 -0.1(4) . . . . ?
C32 C33 C34 C35 -2.6(4) . . . . ?
C31 C30 C35 C34 0.8(3) . . . . ?
C29 C30 C35 C34 179.18(18) . . . . ?
C33 C34 C35 C30 2.2(3) . . . . ?
