#------------------------------------------------------------------------------
#$Date: 2020-07-04 04:56:26 +0300 (Sat, 04 Jul 2020) $
#$Revision: 253743 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/85/4038519.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_4038519
loop_
_publ_author_name
'Tejeneki, Hossein Zahedian'
'Nikbakht, Ali'
'Balalaie, Saeed'
'Rominger, Frank'
_publ_section_title
;
 Regio- and Diastereoselective Indium-Catalyzed Conia-Ene Reaction of
 ortho-Alkynyl Diketopiperazines to Access Fused
 Diketopiperazinoindolines.
;
_journal_issue                   13
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              8544
_journal_page_last               8552
_journal_paper_doi               10.1021/acs.joc.0c00895
_journal_volume                  85
_journal_year                    2020
_chemical_formula_sum            'C31 H27 Cl N2 O2'
_chemical_formula_weight         494.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 99.5823(15)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.532(2)
_cell_length_b                   8.0393(7)
_cell_length_c                   29.212(3)
_cell_measurement_reflns_used    4659
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.40
_cell_measurement_theta_min      2.19
_cell_volume                     4986.1(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            31347
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.669
_diffrn_reflns_theta_min         1.414
_diffrn_source                   'ImuS microsource'
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  0.9599
_exptl_absorpt_correction_T_min  0.9112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       brick
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         7004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0524
_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)+(0.0367P)²+3.4023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1185
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4330
_reflns_number_total             7004
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c00895_si_002.cif
_cod_data_source_block           sba159
_cod_depositor_comments
'Adding full bibliography for 4038519--4038520.cif.'
_cod_original_cell_volume        4986.2(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4038519
_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_min   0.959
_shelx_estimated_absorpt_t_max   0.981
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.26638(2) 0.06970(7) 0.73341(2) 0.04384(15) Uani 1 1 d . . . . .
N1 N 0.48584(6) 0.48437(19) 0.64615(5) 0.0270(3) Uani 1 1 d . . . . .
C2 C 0.50657(8) 0.3345(2) 0.63341(6) 0.0305(4) Uani 1 1 d . . . . .
O2 O 0.55657(6) 0.27212(18) 0.65090(5) 0.0428(4) Uani 1 1 d . . . . .
C3 C 0.46278(8) 0.2544(2) 0.59432(6) 0.0290(4) Uani 1 1 d . . . . .
N4 N 0.42514(7) 0.36476(19) 0.56324(5) 0.0280(3) Uani 1 1 d . . . . .
C5 C 0.40412(8) 0.5120(2) 0.57874(6) 0.0269(4) Uani 1 1 d . . . . .
O5 O 0.37657(6) 0.61683(17) 0.55317(4) 0.0403(3) Uani 1 1 d . . . . .
C6 C 0.41848(8) 0.5322(2) 0.63175(6) 0.0251(4) Uani 1 1 d . . . . .
C7 C 0.41789(8) 0.7135(2) 0.64839(6) 0.0258(4) Uani 1 1 d . . . . .
C8 C 0.46495(10) 0.0909(3) 0.58909(7) 0.0399(5) Uani 1 1 d . . . . .
H8A H 0.440114 0.039223 0.563023 0.048 Uiso 1 1 calc R U . . .
H8B H 0.491338 0.025274 0.611403 0.048 Uiso 1 1 calc R U . . .
C11 C 0.52084(8) 0.6130(2) 0.67108(6) 0.0283(4) Uani 1 1 d . . . . .
C12 C 0.58456(9) 0.6150(3) 0.68959(6) 0.0370(5) Uani 1 1 d . . . . .
H12 H 0.610586 0.520601 0.687790 0.044 Uiso 1 1 calc R U . . .
C13 C 0.60840(10) 0.7606(3) 0.71074(7) 0.0444(5) Uani 1 1 d . . . . .
H13 H 0.651736 0.766131 0.724001 0.053 Uiso 1 1 calc R U . . .
C14 C 0.57068(10) 0.8984(3) 0.71307(7) 0.0434(5) Uani 1 1 d . . . . .
H14 H 0.588469 0.996776 0.727778 0.052 Uiso 1 1 calc R U . . .
C15 C 0.50706(9) 0.8947(3) 0.69415(6) 0.0358(4) Uani 1 1 d . . . . .
H15 H 0.481217 0.989556 0.695867 0.043 Uiso 1 1 calc R U . . .
C16 C 0.48203(8) 0.7501(2) 0.67272(6) 0.0281(4) Uani 1 1 d . . . . .
C21 C 0.41192(9) 0.3331(2) 0.51231(6) 0.0308(4) Uani 1 1 d . . . . .
H21 H 0.399638 0.443166 0.497575 0.037 Uiso 1 1 calc R U . . .
C22 C 0.35570(9) 0.2187(3) 0.49761(7) 0.0420(5) Uani 1 1 d . . . . .
H22A H 0.318720 0.261425 0.510033 0.050 Uiso 1 1 calc R U . . .
H22B H 0.365479 0.105963 0.510439 0.050 Uiso 1 1 calc R U . . .
C23 C 0.34044(11) 0.2099(3) 0.44458(7) 0.0508(6) Uani 1 1 d . . . . .
H23A H 0.306474 0.127508 0.435352 0.061 Uiso 1 1 calc R U . . .
H23B H 0.324995 0.319613 0.432188 0.061 Uiso 1 1 calc R U . . .
C24 C 0.39777(11) 0.1609(3) 0.42373(7) 0.0509(6) Uani 1 1 d . . . . .
H24A H 0.387078 0.164490 0.389444 0.061 Uiso 1 1 calc R U . . .
H24B H 0.409940 0.045357 0.432929 0.061 Uiso 1 1 calc R U . . .
C25 C 0.45294(11) 0.2761(3) 0.43967(7) 0.0441(5) Uani 1 1 d . . . . .
H25A H 0.442082 0.390252 0.428370 0.053 Uiso 1 1 calc R U . . .
H25B H 0.489928 0.238772 0.426315 0.053 Uiso 1 1 calc R U . . .
C26 C 0.46941(9) 0.2773(2) 0.49252(6) 0.0331(4) Uani 1 1 d . . . . .
H26A H 0.482223 0.164442 0.503977 0.040 Uiso 1 1 calc R U . . .
H26B H 0.504944 0.354277 0.502549 0.040 Uiso 1 1 calc R U . . .
C31 C 0.37703(8) 0.4187(2) 0.65627(6) 0.0247(4) Uani 1 1 d . . . . .
C32 C 0.39325(9) 0.3968(2) 0.70401(6) 0.0334(4) Uani 1 1 d . . . . .
H32 H 0.428658 0.454262 0.720413 0.040 Uiso 1 1 calc R U . . .
C33 C 0.35872(9) 0.2927(2) 0.72811(6) 0.0355(4) Uani 1 1 d . . . . .
H33 H 0.370050 0.279183 0.760743 0.043 Uiso 1 1 calc R U . . .
C34 C 0.30762(8) 0.2089(2) 0.70389(6) 0.0303(4) Uani 1 1 d . . . . .
C35 C 0.28977(8) 0.2304(3) 0.65683(7) 0.0354(4) Uani 1 1 d . . . . .
H35 H 0.254046 0.173606 0.640646 0.042 Uiso 1 1 calc R U . . .
C36 C 0.32448(8) 0.3358(3) 0.63325(6) 0.0327(4) Uani 1 1 d . . . . .
H36 H 0.312052 0.351502 0.600784 0.039 Uiso 1 1 calc R U . . .
C40 C 0.36959(8) 0.8189(2) 0.64344(6) 0.0316(4) Uani 1 1 d . . . . .
H40 H 0.379229 0.927152 0.655627 0.038 Uiso 1 1 calc R U . . .
C41 C 0.30272(8) 0.7928(2) 0.62166(7) 0.0320(4) Uani 1 1 d . . . . .
C42 C 0.28017(10) 0.8475(3) 0.57683(7) 0.0438(5) Uani 1 1 d . . . . .
H42 H 0.308280 0.896304 0.558853 0.053 Uiso 1 1 calc R U . . .
C43 C 0.21672(11) 0.8311(3) 0.55813(8) 0.0542(6) Uani 1 1 d . . . . .
H43 H 0.201862 0.866714 0.527245 0.065 Uiso 1 1 calc R U . . .
C44 C 0.17542(10) 0.7634(3) 0.58418(10) 0.0554(6) Uani 1 1 d . . . . .
H44 H 0.131946 0.754419 0.571549 0.066 Uiso 1 1 calc R U . . .
C45 C 0.19719(10) 0.7090(3) 0.62847(10) 0.0562(6) Uani 1 1 d . . . . .
H45 H 0.168714 0.661291 0.646346 0.067 Uiso 1 1 calc R U . . .
C46 C 0.26043(9) 0.7233(3) 0.64730(8) 0.0436(5) Uani 1 1 d . . . . .
H46 H 0.274983 0.685121 0.677991 0.052 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'
Cl Cl 0.1484 0.1585 '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
C2 N1 C11 128.37(15) . . ?
C2 N1 C6 120.00(14) . . ?
C11 N1 C6 111.59(14) . . ?
O2 C2 N1 123.89(18) . . ?
O2 C2 C3 122.76(17) . . ?
N1 C2 C3 113.32(15) . . ?
C8 C3 N4 124.92(17) . . ?
C8 C3 C2 118.96(17) . . ?
N4 C3 C2 115.92(16) . . ?
C5 N4 C3 120.82(14) . . ?
C5 N4 C21 117.29(14) . . ?
C3 N4 C21 121.66(14) . . ?
O5 C5 N4 123.43(16) . . ?
O5 C5 C6 122.88(16) . . ?
N4 C5 C6 113.69(14) . . ?
N1 C6 C31 109.20(13) . . ?
N1 C6 C5 106.27(13) . . ?
C31 C6 C5 111.89(14) . . ?
N1 C6 C7 102.36(13) . . ?
C31 C6 C7 112.32(13) . . ?
C5 C6 C7 114.08(14) . . ?
C40 C7 C16 125.33(17) . . ?
C40 C7 C6 128.09(16) . . ?
C16 C7 C6 106.57(14) . . ?
C3 C8 H8A 120.0 . . ?
C3 C8 H8B 120.0 . . ?
H8A C8 H8B 120.0 . . ?
C12 C11 C16 122.59(18) . . ?
C12 C11 N1 128.22(18) . . ?
C16 C11 N1 109.09(15) . . ?
C13 C12 C11 116.96(19) . . ?
C13 C12 H12 121.5 . . ?
C11 C12 H12 121.5 . . ?
C14 C13 C12 121.56(18) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 120.8(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 118.72(19) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C11 119.36(17) . . ?
C15 C16 C7 130.36(17) . . ?
C11 C16 C7 110.25(16) . . ?
N4 C21 C26 113.48(14) . . ?
N4 C21 C22 113.29(15) . . ?
C26 C21 C22 111.95(16) . . ?
N4 C21 H21 105.8 . . ?
C26 C21 H21 105.8 . . ?
C22 C21 H21 105.8 . . ?
C21 C22 C23 109.87(17) . . ?
C21 C22 H22A 109.7 . . ?
C23 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
C23 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C22 111.50(17) . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C25 111.49(18) . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 110.65(17) . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C21 C26 C25 108.68(16) . . ?
C21 C26 H26A 110.0 . . ?
C25 C26 H26A 110.0 . . ?
C21 C26 H26B 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.3 . . ?
C36 C31 C32 118.26(16) . . ?
C36 C31 C6 123.39(15) . . ?
C32 C31 C6 118.35(15) . . ?
C33 C32 C31 121.26(17) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 118.89(17) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C35 C34 C33 121.16(17) . . ?
C35 C34 Cl1 119.62(15) . . ?
C33 C34 Cl1 119.20(14) . . ?
C34 C35 C36 119.29(17) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C35 C36 C31 121.11(16) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C7 C40 C41 129.76(18) . . ?
C7 C40 H40 115.1 . . ?
C41 C40 H40 115.1 . . ?
C46 C41 C42 118.52(18) . . ?
C46 C41 C40 120.04(17) . . ?
C42 C41 C40 121.29(18) . . ?
C41 C42 C43 120.4(2) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C44 C43 C42 120.2(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 119.8(2) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 120.4(2) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C41 120.5(2) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
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 C34 1.7435(19) . ?
N1 C2 1.358(2) . ?
N1 C11 1.409(2) . ?
N1 C6 1.492(2) . ?
C2 O2 1.220(2) . ?
C2 C3 1.500(3) . ?
C3 C8 1.325(3) . ?
C3 N4 1.422(2) . ?
N4 C5 1.371(2) . ?
N4 C21 1.489(2) . ?
C5 O5 1.213(2) . ?
C5 C6 1.536(2) . ?
C6 C31 1.534(2) . ?
C6 C7 1.537(2) . ?
C7 C40 1.330(2) . ?
C7 C16 1.474(2) . ?
C8 H8A 0.9500 . ?
C8 H8B 0.9500 . ?
C11 C12 1.389(2) . ?
C11 C16 1.389(3) . ?
C12 C13 1.382(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C21 C26 1.519(2) . ?
C21 C22 1.524(3) . ?
C21 H21 1.0000 . ?
C22 C23 1.531(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.516(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.517(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.525(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C31 C36 1.387(2) . ?
C31 C32 1.391(2) . ?
C32 C33 1.387(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(3) . ?
C35 C36 1.386(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C40 C41 1.489(2) . ?
C40 H40 0.9500 . ?
C41 C46 1.389(3) . ?
C41 C42 1.390(3) . ?
C42 C43 1.391(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.372(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
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C11 N1 C2 O2 17.9(3) . . . . ?
C6 N1 C2 O2 -164.87(17) . . . . ?
C11 N1 C2 C3 -160.22(16) . . . . ?
C6 N1 C2 C3 17.0(2) . . . . ?
O2 C2 C3 C8 24.9(3) . . . . ?
N1 C2 C3 C8 -156.96(17) . . . . ?
O2 C2 C3 N4 -150.23(17) . . . . ?
N1 C2 C3 N4 27.9(2) . . . . ?
C8 C3 N4 C5 151.93(19) . . . . ?
C2 C3 N4 C5 -33.3(2) . . . . ?
C8 C3 N4 C21 -33.7(3) . . . . ?
C2 C3 N4 C21 141.10(16) . . . . ?
C3 N4 C5 O5 173.45(17) . . . . ?
C21 N4 C5 O5 -1.1(3) . . . . ?
C3 N4 C5 C6 -6.8(2) . . . . ?
C21 N4 C5 C6 178.65(14) . . . . ?
C2 N1 C6 C31 66.93(19) . . . . ?
C11 N1 C6 C31 -115.39(15) . . . . ?
C2 N1 C6 C5 -53.9(2) . . . . ?
C11 N1 C6 C5 123.76(15) . . . . ?
C2 N1 C6 C7 -173.86(15) . . . . ?
C11 N1 C6 C7 3.82(17) . . . . ?
O5 C5 C6 N1 -133.33(18) . . . . ?
N4 C5 C6 N1 46.86(19) . . . . ?
O5 C5 C6 C31 107.6(2) . . . . ?
N4 C5 C6 C31 -72.24(18) . . . . ?
O5 C5 C6 C7 -21.3(2) . . . . ?
N4 C5 C6 C7 158.87(14) . . . . ?
N1 C6 C7 C40 178.18(17) . . . . ?
C31 C6 C7 C40 -64.8(2) . . . . ?
C5 C6 C7 C40 63.8(2) . . . . ?
N1 C6 C7 C16 -3.31(16) . . . . ?
C31 C6 C7 C16 113.68(15) . . . . ?
C5 C6 C7 C16 -117.64(15) . . . . ?
C2 N1 C11 C12 -1.9(3) . . . . ?
C6 N1 C11 C12 -179.32(17) . . . . ?
C2 N1 C11 C16 174.55(16) . . . . ?
C6 N1 C11 C16 -2.89(19) . . . . ?
C16 C11 C12 C13 0.9(3) . . . . ?
N1 C11 C12 C13 176.88(17) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C14 C15 C16 C11 0.5(3) . . . . ?
C14 C15 C16 C7 -177.19(17) . . . . ?
C12 C11 C16 C15 -0.9(3) . . . . ?
N1 C11 C16 C15 -177.59(15) . . . . ?
C12 C11 C16 C7 177.22(16) . . . . ?
N1 C11 C16 C7 0.55(19) . . . . ?
C40 C7 C16 C15 -1.7(3) . . . . ?
C6 C7 C16 C15 179.74(18) . . . . ?
C40 C7 C16 C11 -179.58(17) . . . . ?
C6 C7 C16 C11 1.86(19) . . . . ?
C5 N4 C21 C26 130.86(17) . . . . ?
C3 N4 C21 C26 -43.7(2) . . . . ?
C5 N4 C21 C22 -100.05(19) . . . . ?
C3 N4 C21 C22 85.4(2) . . . . ?
N4 C21 C22 C23 173.10(16) . . . . ?
C26 C21 C22 C23 -57.0(2) . . . . ?
C21 C22 C23 C24 53.9(2) . . . . ?
C22 C23 C24 C25 -54.8(3) . . . . ?
C23 C24 C25 C26 57.4(2) . . . . ?
N4 C21 C26 C25 -170.92(15) . . . . ?
C22 C21 C26 C25 59.3(2) . . . . ?
C24 C25 C26 C21 -58.6(2) . . . . ?
N1 C6 C31 C36 -130.14(17) . . . . ?
C5 C6 C31 C36 -12.8(2) . . . . ?
C7 C6 C31 C36 117.03(18) . . . . ?
N1 C6 C31 C32 49.3(2) . . . . ?
C5 C6 C31 C32 166.69(15) . . . . ?
C7 C6 C31 C32 -63.5(2) . . . . ?
C36 C31 C32 C33 1.1(3) . . . . ?
C6 C31 C32 C33 -178.36(17) . . . . ?
C31 C32 C33 C34 0.4(3) . . . . ?
C32 C33 C34 C35 -1.6(3) . . . . ?
C32 C33 C34 Cl1 176.76(15) . . . . ?
C33 C34 C35 C36 1.2(3) . . . . ?
Cl1 C34 C35 C36 -177.20(15) . . . . ?
C34 C35 C36 C31 0.5(3) . . . . ?
C32 C31 C36 C35 -1.6(3) . . . . ?
C6 C31 C36 C35 177.88(17) . . . . ?
C16 C7 C40 C41 -176.82(17) . . . . ?
C6 C7 C40 C41 1.4(3) . . . . ?
C7 C40 C41 C46 84.4(3) . . . . ?
C7 C40 C41 C42 -100.2(3) . . . . ?
C46 C41 C42 C43 -0.6(3) . . . . ?
C40 C41 C42 C43 -176.06(19) . . . . ?
C41 C42 C43 C44 1.2(3) . . . . ?
C42 C43 C44 C45 -1.3(4) . . . . ?
C43 C44 C45 C46 0.6(4) . . . . ?
C44 C45 C46 C41 0.0(4) . . . . ?
C42 C41 C46 C45 -0.1(3) . . . . ?
C40 C41 C46 C45 175.5(2) . . . . ?
