#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:25:46 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290801 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/28/7132808.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_7132808
loop_
_publ_author_name
'Wang, Bi'
'Liang, Ren-Xiao'
'Shen, Zhen-Lu'
'Jia, Yi-Xia'
_publ_section_title
;
 Copper-catalyzed intramolecular dearomative aza-Wacker reaction of
 indole.
;
_journal_issue                   28
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3858
_journal_page_last               3861
_journal_paper_doi               10.1039/d3cc06217a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C26 H23.63 Cl0.37 N2 O3 S'
_chemical_formula_sum            'C26 H23.62 Cl0.38 N2 O3 S'
_chemical_formula_weight         457.53
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-11-25 deposited with the CCDC.	2024-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.321(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.908(4)
_cell_length_b                   15.648(6)
_cell_length_c                   14.141(5)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.41
_cell_volume                     2232.8(14)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45570
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.137
_diffrn_reflns_theta_min         2.027
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1229 before and 0.0570 after correction.
The Ratio of minimum to maximum transmission is 0.9178.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0423
_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)+(0.0502P)²+1.0856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1145
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4186
_reflns_number_total             4935
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc06217a2.cif
_cod_data_source_block           mo_211221_wb_2f_0m
_cod_depositor_comments          'Adding full bibliography for 7132808.cif.'
_cod_database_code               7132808
_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   0.928
_shelx_estimated_absorpt_t_min   0.903
_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. Shared sites
{C26, C26A}
3. Uiso/Uaniso restraints and constraints
Uanis(C26) = Uanis(C26A)
4. Others
 Sof(Cl1)=Sof(C26A)=Sof(H26C)=1-FVAR(1)
 Sof(C26)=Sof(H26A)=Sof(H26B)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C12(H12), C14(H14), C19(H19), C20(H20),
 C22(H22), C23(H23), C26A(H26C)
5.b X=CH2 refined with riding coordinates:
 C26(H26A,H26B)
5.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
S1 S 0.31860(5) 0.59933(3) 0.79155(3) 0.04241(14) Uani 1 1 d . . . . .
O1 O 0.59945(12) 0.48849(7) 0.62911(9) 0.0400(3) Uani 1 1 d . . . . .
O2 O 0.32993(18) 0.68595(9) 0.82451(11) 0.0634(4) Uani 1 1 d . . . . .
O3 O 0.21978(14) 0.54488(10) 0.80306(11) 0.0524(4) Uani 1 1 d . . . . .
N1 N 0.28234(14) 0.59915(9) 0.66364(10) 0.0342(3) Uani 1 1 d . . . . .
N2 N 0.48710(13) 0.61007(8) 0.63497(10) 0.0308(3) Uani 1 1 d . . . . .
C1 C 0.15122(19) 0.46716(13) 0.60548(15) 0.0463(4) Uani 1 1 d . . . . .
H1 H 0.079742 0.492490 0.618096 0.056 Uiso 1 1 calc R . . . .
C2 C 0.1413(2) 0.38410(14) 0.56919(17) 0.0550(5) Uani 1 1 d . . . . .
H2 H 0.062859 0.352156 0.557818 0.066 Uiso 1 1 calc R . . . .
C3 C 0.2442(2) 0.34733(13) 0.54939(16) 0.0515(5) Uani 1 1 d . . . . .
H3 H 0.236327 0.290254 0.524887 0.062 Uiso 1 1 calc R . . . .
C4 C 0.35846(19) 0.39322(11) 0.56508(13) 0.0412(4) Uani 1 1 d . . . . .
H4 H 0.428399 0.368028 0.550282 0.049 Uiso 1 1 calc R . . . .
C5 C 0.37112(17) 0.47647(10) 0.60264(12) 0.0335(3) Uani 1 1 d . . . . .
C6 C 0.26718(17) 0.51294(11) 0.62319(12) 0.0355(4) Uani 1 1 d . . . . .
C7 C 0.35779(15) 0.65137(10) 0.61626(12) 0.0316(3) Uani 1 1 d . . . . .
C8 C 0.49661(16) 0.52406(10) 0.62234(12) 0.0323(3) Uani 1 1 d . . . . .
C9 C 0.39623(16) 0.74209(10) 0.65734(13) 0.0344(3) Uani 1 1 d . . . . .
C10 C 0.53967(16) 0.74930(10) 0.68595(12) 0.0313(3) Uani 1 1 d . . . . .
C11 C 0.59047(16) 0.67035(10) 0.67097(11) 0.0302(3) Uani 1 1 d . . . . .
C12 C 0.72356(16) 0.65702(11) 0.69194(12) 0.0356(4) Uani 1 1 d . . . . .
H12 H 0.755092 0.602857 0.680818 0.043 Uiso 1 1 calc R . . . .
C13 C 0.80993(17) 0.72547(12) 0.72987(13) 0.0395(4) Uani 1 1 d . . . . .
C14 C 0.76065(17) 0.80424(11) 0.74533(13) 0.0388(4) Uani 1 1 d . . . . .
H14 H 0.820959 0.850232 0.771455 0.047 Uiso 1 1 calc R . . . .
C15 C 0.62691(17) 0.81825(10) 0.72410(12) 0.0344(3) Uani 1 1 d . . . . .
C16 C 0.95586(19) 0.71342(15) 0.7535(2) 0.0601(6) Uani 1 1 d . . . . .
H16A H 0.996631 0.682821 0.818409 0.090 Uiso 1 1 calc GR . . . .
H16B H 0.998280 0.769380 0.758629 0.090 Uiso 1 1 calc GR . . . .
H16C H 0.967442 0.680244 0.698659 0.090 Uiso 1 1 calc GR . . . .
C17 C 0.5801(2) 0.90501(11) 0.74188(15) 0.0433(4) Uani 1 1 d . . . . .
H17A H 0.515761 0.927268 0.677336 0.065 Uiso 1 1 calc GR . . . .
H17B H 0.655928 0.943995 0.768012 0.065 Uiso 1 1 calc GR . . . .
H17C H 0.538165 0.900284 0.791880 0.065 Uiso 1 1 calc GR . . . .
C18 C 0.47373(19) 0.54951(12) 0.85132(12) 0.0407(4) Uani 1 1 d . . . . .
C19 C 0.5894(2) 0.59749(14) 0.88746(14) 0.0534(5) Uani 1 1 d . . . . .
H19 H 0.586187 0.657923 0.880547 0.064 Uiso 1 1 calc R . . . .
C20 C 0.7096(2) 0.55583(17) 0.93380(14) 0.0591(6) Uani 1 1 d . . . . .
H20 H 0.788949 0.588538 0.957953 0.071 Uiso 1 1 calc R . . . .
C21 C 0.7174(2) 0.46831(16) 0.94586(14) 0.0521(5) Uani 1 1 d . . . . .
C22 C 0.6007(2) 0.42216(15) 0.91003(15) 0.0530(5) Uani 1 1 d . . . . .
H22 H 0.603922 0.361841 0.918232 0.064 Uiso 1 1 calc R . . . .
C23 C 0.47908(19) 0.46189(13) 0.86239(15) 0.0462(4) Uani 1 1 d . . . . .
H23 H 0.399990 0.428983 0.837560 0.055 Uiso 1 1 calc R . . . .
C24 C 0.8486(2) 0.42376(19) 0.99749(16) 0.0697(7) Uani 1 1 d . . . . .
H24A H 0.871733 0.423299 1.071573 0.105 Uiso 1 1 calc GR . . . .
H24B H 0.917305 0.454144 0.982041 0.105 Uiso 1 1 calc GR . . . .
H24C H 0.841901 0.364879 0.972418 0.105 Uiso 1 1 calc GR . . . .
C25 C 0.27716(17) 0.65654(12) 0.50105(13) 0.0395(4) Uani 1 1 d . . . . .
H25A H 0.324373 0.692113 0.468859 0.059 Uiso 1 1 calc GR . . . .
H25B H 0.190306 0.681833 0.488968 0.059 Uiso 1 1 calc GR . . . .
H25C H 0.265211 0.598976 0.471615 0.059 Uiso 1 1 calc GR . . . .
C26 C 0.30750(19) 0.80092(12) 0.65494(16) 0.0462(4) Uani 0.628(2) 1 d . . P A 1
H26A H 0.334765 0.858181 0.673888 0.055 Uiso 0.628(2) 1 calc R . P A 1
H26B H 0.216706 0.785784 0.634282 0.055 Uiso 0.628(2) 1 calc R . P A 1
Cl1 Cl 0.14165(12) 0.77729(8) 0.61163(12) 0.0494(5) Uani 0.372(2) 1 d . . P A 2
C26A C 0.30750(19) 0.80092(12) 0.65494(16) 0.0462(4) Uani 0.372(2) 1 d . . P A 2
H26C H 0.336387 0.857250 0.677664 0.055 Uiso 0.372(2) 1 calc R . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O2 S1 O3 120.34(10) . . ?
O2 S1 N1 107.85(8) . . ?
O2 S1 C18 108.45(10) . . ?
O3 S1 N1 103.84(8) . . ?
O3 S1 C18 108.06(9) . . ?
N1 S1 C18 107.65(7) . . ?
C6 N1 S1 111.54(10) . . ?
C6 N1 C7 109.46(12) . . ?
C7 N1 S1 122.26(11) . . ?
C8 N2 C7 121.38(13) . . ?
C8 N2 C11 128.06(14) . . ?
C11 N2 C7 110.47(12) . . ?
C2 C1 H1 120.4 . . ?
C2 C1 C6 119.18(18) . . ?
C6 C1 H1 120.4 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.67(18) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.27(18) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.99(18) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 119.40(16) . . ?
C4 C5 C8 119.33(15) . . ?
C6 C5 C8 121.25(15) . . ?
C1 C6 N1 120.66(16) . . ?
C1 C6 C5 120.47(17) . . ?
C5 C6 N1 118.87(15) . . ?
N1 C7 C9 117.20(13) . . ?
N1 C7 C25 108.40(13) . . ?
N2 C7 N1 109.39(12) . . ?
N2 C7 C9 103.41(13) . . ?
N2 C7 C25 109.65(13) . . ?
C9 C7 C25 108.58(13) . . ?
O1 C8 N2 123.42(15) . . ?
O1 C8 C5 122.54(15) . . ?
N2 C8 C5 114.01(14) . . ?
C10 C9 C7 106.63(13) . . ?
C26 C9 C7 122.80(16) . . ?
C26 C9 C10 130.26(16) . . ?
C26A C9 C7 122.80(16) . . ?
C26A C9 C10 130.26(16) . . ?
C11 C10 C9 109.41(14) . . ?
C11 C10 C15 119.08(15) . . ?
C15 C10 C9 131.51(15) . . ?
C10 C11 N2 109.66(14) . . ?
C12 C11 N2 127.42(15) . . ?
C12 C11 C10 122.90(15) . . ?
C11 C12 H12 121.0 . . ?
C11 C12 C13 117.92(16) . . ?
C13 C12 H12 121.0 . . ?
C12 C13 C14 119.71(16) . . ?
C12 C13 C16 119.45(17) . . ?
C14 C13 C16 120.85(17) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 C13 122.73(16) . . ?
C15 C14 H14 118.6 . . ?
C10 C15 C17 122.29(16) . . ?
C14 C15 C10 117.67(15) . . ?
C14 C15 C17 120.05(15) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 S1 120.71(16) . . ?
C23 C18 S1 119.10(15) . . ?
C23 C18 C19 120.18(19) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.0(2) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.9(2) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C22 118.0(2) . . ?
C20 C21 C24 121.5(2) . . ?
C22 C21 C24 120.6(2) . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.5(2) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C22 119.50(19) . . ?
C18 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C25 H25A 109.5 . . ?
C7 C25 H25B 109.5 . . ?
C7 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C9 C26 H26A 120.0 . . ?
C9 C26 H26B 120.0 . . ?
H26A C26 H26B 120.0 . . ?
C9 C26A Cl1 121.31(15) . . ?
C9 C26A H26C 119.3 . . ?
Cl1 C26A H26C 119.3 . . ?
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
S1 O2 1.4233(16) . ?
S1 O3 1.4309(15) . ?
S1 N1 1.6985(15) . ?
S1 C18 1.760(2) . ?
O1 C8 1.223(2) . ?
N1 C6 1.450(2) . ?
N1 C7 1.488(2) . ?
N2 C7 1.481(2) . ?
N2 C8 1.367(2) . ?
N2 C11 1.409(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.386(3) . ?
C1 C6 1.391(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(2) . ?
C5 C6 1.395(2) . ?
C5 C8 1.489(2) . ?
C7 C9 1.531(2) . ?
C7 C25 1.532(2) . ?
C9 C10 1.464(2) . ?
C9 C26 1.327(2) . ?
C9 C26A 1.327(2) . ?
C10 C11 1.403(2) . ?
C10 C15 1.404(2) . ?
C11 C12 1.383(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(2) . ?
C13 C14 1.395(3) . ?
C13 C16 1.509(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(3) . ?
C15 C17 1.505(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.388(3) . ?
C18 C23 1.379(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(3) . ?
C21 C22 1.382(3) . ?
C21 C24 1.507(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(3) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9500 . ?
C26 H26B 0.9500 . ?
Cl1 C26A 1.715(2) . ?
C26A H26C 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
S1 N1 C6 C1 77.99(18) . . . . ?
S1 N1 C6 C5 -101.78(15) . . . . ?
S1 N1 C7 N2 76.40(15) . . . . ?
S1 N1 C7 C9 -40.82(18) . . . . ?
S1 N1 C7 C25 -164.08(11) . . . . ?
S1 C18 C19 C20 -179.81(15) . . . . ?
S1 C18 C23 C22 -179.53(14) . . . . ?
O2 S1 N1 C6 -179.21(12) . . . . ?
O2 S1 N1 C7 48.51(15) . . . . ?
O2 S1 C18 C19 -22.96(17) . . . . ?
O2 S1 C18 C23 156.70(15) . . . . ?
O3 S1 N1 C6 -50.46(13) . . . . ?
O3 S1 N1 C7 177.26(12) . . . . ?
O3 S1 C18 C19 -154.94(14) . . . . ?
O3 S1 C18 C23 24.71(17) . . . . ?
N1 S1 C18 C19 93.48(15) . . . . ?
N1 S1 C18 C23 -86.87(15) . . . . ?
N1 C7 C9 C10 126.18(14) . . . . ?
N1 C7 C9 C26 -59.6(2) . . . . ?
N1 C7 C9 C26A -59.6(2) . . . . ?
N2 C7 C9 C10 5.76(16) . . . . ?
N2 C7 C9 C26 179.95(17) . . . . ?
N2 C7 C9 C26A 179.95(17) . . . . ?
N2 C11 C12 C13 -178.23(15) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 C1 C6 N1 -178.39(17) . . . . ?
C2 C1 C6 C5 1.4(3) . . . . ?
C2 C3 C4 C5 1.1(3) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C3 C4 C5 C8 178.01(16) . . . . ?
C4 C5 C6 N1 179.11(14) . . . . ?
C4 C5 C6 C1 -0.7(2) . . . . ?
C4 C5 C8 O1 -16.7(2) . . . . ?
C4 C5 C8 N2 165.05(14) . . . . ?
C6 N1 C7 N2 -56.73(16) . . . . ?
C6 N1 C7 C9 -173.94(13) . . . . ?
C6 N1 C7 C25 62.79(16) . . . . ?
C6 C1 C2 C3 -0.9(3) . . . . ?
C6 C5 C8 O1 161.83(15) . . . . ?
C6 C5 C8 N2 -16.4(2) . . . . ?
C7 N1 C6 C1 -143.58(16) . . . . ?
C7 N1 C6 C5 36.65(19) . . . . ?
C7 N2 C8 O1 174.03(14) . . . . ?
C7 N2 C8 C5 -7.8(2) . . . . ?
C7 N2 C11 C10 4.90(17) . . . . ?
C7 N2 C11 C12 -176.50(15) . . . . ?
C7 C9 C10 C11 -3.20(17) . . . . ?
C7 C9 C10 C15 177.44(16) . . . . ?
C7 C9 C26A Cl1 3.8(3) . . . . ?
C8 N2 C7 N1 44.68(18) . . . . ?
C8 N2 C7 C9 170.28(13) . . . . ?
C8 N2 C7 C25 -74.07(18) . . . . ?
C8 N2 C11 C10 -171.65(14) . . . . ?
C8 N2 C11 C12 7.0(3) . . . . ?
C8 C5 C6 N1 0.6(2) . . . . ?
C8 C5 C6 C1 -179.21(15) . . . . ?
C9 C10 C11 N2 -0.92(17) . . . . ?
C9 C10 C11 C12 -179.61(14) . . . . ?
C9 C10 C15 C14 179.23(16) . . . . ?
C9 C10 C15 C17 -0.9(3) . . . . ?
C10 C9 C26A Cl1 176.50(15) . . . . ?
C10 C11 C12 C13 0.2(2) . . . . ?
C11 N2 C7 N1 -132.13(13) . . . . ?
C11 N2 C7 C9 -6.53(16) . . . . ?
C11 N2 C7 C25 109.12(14) . . . . ?
C11 N2 C8 O1 -9.8(3) . . . . ?
C11 N2 C8 C5 168.44(14) . . . . ?
C11 C10 C15 C14 -0.1(2) . . . . ?
C11 C10 C15 C17 179.76(15) . . . . ?
C11 C12 C13 C14 0.0(2) . . . . ?
C11 C12 C13 C16 -179.88(17) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
C13 C14 C15 C10 0.2(2) . . . . ?
C13 C14 C15 C17 -179.59(16) . . . . ?
C15 C10 C11 N2 178.53(13) . . . . ?
C15 C10 C11 C12 -0.2(2) . . . . ?
C16 C13 C14 C15 179.64(18) . . . . ?
C18 S1 N1 C6 63.96(13) . . . . ?
C18 S1 N1 C7 -68.32(14) . . . . ?
C18 C19 C20 C21 -0.6(3) . . . . ?
C19 C18 C23 C22 0.1(3) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C19 C20 C21 C24 -179.26(18) . . . . ?
C20 C21 C22 C23 0.6(3) . . . . ?
C21 C22 C23 C18 -0.7(3) . . . . ?
C23 C18 C19 C20 0.5(3) . . . . ?
C24 C21 C22 C23 179.95(18) . . . . ?
C25 C7 C9 C10 -110.65(14) . . . . ?
C25 C7 C9 C26 63.5(2) . . . . ?
C25 C7 C9 C26A 63.5(2) . . . . ?
C26 C9 C10 C11 -176.80(19) . . . . ?
C26 C9 C10 C15 3.8(3) . . . . ?
C26A C9 C10 C11 -176.80(19) . . . . ?
C26A C9 C10 C15 3.8(3) . . . . ?
