#------------------------------------------------------------------------------
#$Date: 2020-09-13 00:23:17 +0300 (Sun, 13 Sep 2020) $
#$Revision: 256391 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/80/4518038.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_4518038
loop_
_publ_author_name
'De, Nirupam'
'Ko, Donguk'
'Baek, Seung-yeol'
'Oh, Changjin'
'Kim, Jiyoung'
'Baik, Mu-Hyun'
'Yoo, Eun Jeong'
_publ_section_title
;
 Cu(I)-Catalyzed Enantioselective [5 + 1] Cycloaddition of N-Aromatic
 Compounds and Alkynes via Chelating-Assisted 1,2-Dearomative Addition
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              10905
_journal_paper_doi               10.1021/acscatal.0c03014
_journal_year                    2020
_chemical_formula_sum            'C30 H27 Cl N2 O5 S'
_chemical_formula_weight         563.04
_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   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 107.7771(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7732(3)
_cell_length_b                   22.9861(8)
_cell_length_c                   12.4889(4)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.93
_cell_volume                     2671.64(15)
_computing_cell_refinement       'Bruker APEXIII'
_computing_data_collection       'Bruker APEXIII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30954
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.318
_diffrn_reflns_theta_min         2.929
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.087
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0446
_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)+(0.0426P)²+1.7258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1097
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5617
_reflns_number_total             6574
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c03014_si_003.cif
_cod_data_source_block           A19133O_014
_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/ACS/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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4518038
_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   0.977
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
N1 N 0.63696(13) 0.35471(6) 0.27457(11) 0.0207(3) Uani 1 1 d . . . . .
C2 C 0.74944(16) 0.39625(7) 0.30565(13) 0.0215(3) Uani 1 1 d . . . . .
C3 C 0.72723(18) 0.45475(8) 0.32265(15) 0.0277(3) Uani 1 1 d . . . . .
H3 H 0.634003 0.467656 0.320279 0.033 Uiso 1 1 calc R U . . .
C4 C 0.83924(19) 0.49491(8) 0.34315(15) 0.0314(4) Uani 1 1 d . . . . .
H4 H 0.821632 0.534861 0.353307 0.038 Uiso 1 1 calc R U . . .
C5 C 0.97697(19) 0.47640(8) 0.34873(15) 0.0312(4) Uani 1 1 d . . . . .
C6 C 1.00123(18) 0.41773(8) 0.33694(14) 0.0291(4) Uani 1 1 d . . . . .
H6 H 1.095823 0.404791 0.343719 0.035 Uiso 1 1 calc R U . . .
C7 C 0.89010(17) 0.37729(7) 0.31539(13) 0.0239(3) Uani 1 1 d . . . . .
C8 C 0.91593(17) 0.31566(8) 0.30408(13) 0.0257(3) Uani 1 1 d . . . . .
H8 H 1.006263 0.303265 0.298567 0.031 Uiso 1 1 calc R U . . .
C9 C 0.81527(17) 0.27643(7) 0.30132(13) 0.0239(3) Uani 1 1 d . . . . .
H9 H 0.835734 0.236398 0.295042 0.029 Uiso 1 1 calc R U . . .
C10 C 0.67064(16) 0.29361(7) 0.30784(13) 0.0204(3) Uani 1 1 d . . . . .
H10 H 0.591(2) 0.2705(9) 0.2523(17) 0.031 Uiso 1 1 d . U . . .
C11 C 0.64437(16) 0.28606(7) 0.42146(13) 0.0210(3) Uani 1 1 d . . . . .
N12 N 0.49594(14) 0.29722(6) 0.41024(11) 0.0222(3) Uani 1 1 d . . . . .
C13 C 0.42425(17) 0.33670(7) 0.32383(13) 0.0224(3) Uani 1 1 d . . . . .
H13 H 0.327(2) 0.3396(8) 0.3116(16) 0.027 Uiso 1 1 d . U . . .
C14 C 0.49437(16) 0.36888(7) 0.26744(13) 0.0208(3) Uani 1 1 d . . . . .
C15 C 0.41623(15) 0.41391(7) 0.18717(13) 0.0209(3) Uani 1 1 d . . . . .
C16 C 0.30931(17) 0.44728(7) 0.21105(14) 0.0246(3) Uani 1 1 d . . . . .
H16 H 0.291532 0.442529 0.281200 0.029 Uiso 1 1 calc R U . . .
C17 C 0.22921(17) 0.48703(7) 0.13424(15) 0.0269(3) Uani 1 1 d . . . . .
H17 H 0.155477 0.508967 0.150342 0.032 Uiso 1 1 calc R U . . .
C18 C 0.25857(18) 0.49430(7) 0.03304(14) 0.0267(3) Uani 1 1 d . . . . .
C19 C 0.36294(18) 0.46198(7) 0.00701(14) 0.0257(3) Uani 1 1 d . . . . .
H19 H 0.380380 0.467023 -0.063196 0.031 Uiso 1 1 calc R U . . .
C20 C 0.44226(17) 0.42198(7) 0.08463(13) 0.0237(3) Uani 1 1 d . . . . .
H20 H 0.515089 0.399875 0.067595 0.028 Uiso 1 1 calc R U . . .
O21 O 1.09384(15) 0.51219(6) 0.36438(13) 0.0429(3) Uani 1 1 d . . . . .
C22 C 1.0712(3) 0.57296(10) 0.3732(2) 0.0479(5) Uani 1 1 d . . . . .
H22A H 1.159767 0.594033 0.376936 0.072 Uiso 1 1 calc R U . . .
H22B H 1.044624 0.580684 0.441372 0.072 Uiso 1 1 calc R U . . .
H22C H 0.993799 0.585989 0.307203 0.072 Uiso 1 1 calc R U . . .
C23 C 0.73480(18) 0.27618(8) 0.52304(14) 0.0269(3) Uani 1 1 d . . . . .
H23 H 0.699(2) 0.2797(9) 0.5878(17) 0.032 Uiso 1 1 d . U . . .
C24 C 0.88903(18) 0.25912(8) 0.55211(14) 0.0296(4) Uani 1 1 d . . . . .
O25 O 0.98331(15) 0.28759(7) 0.61353(14) 0.0507(4) Uani 1 1 d . . . . .
O26 O 0.90645(13) 0.20759(6) 0.50971(11) 0.0339(3) Uani 1 1 d . . . . .
C27 C 1.0536(2) 0.18646(11) 0.53248(19) 0.0479(5) Uani 1 1 d . . . . .
H27A H 1.083880 0.165460 0.605147 0.057 Uiso 1 1 calc R U . . .
H27B H 1.119738 0.219620 0.537061 0.057 Uiso 1 1 calc R U . . .
C28 C 1.0586(3) 0.14666(10) 0.4398(2) 0.0535(6) Uani 1 1 d . . . . .
H28A H 1.155994 0.130980 0.455258 0.080 Uiso 1 1 calc R U . . .
H28B H 1.032506 0.168194 0.368650 0.080 Uiso 1 1 calc R U . . .
H28C H 0.990722 0.114607 0.434319 0.080 Uiso 1 1 calc R U . . .
S29 S 0.40103(4) 0.23922(2) 0.43020(3) 0.02511(10) Uani 1 1 d . . . . .
O30 O 0.25554(13) 0.25905(6) 0.40148(12) 0.0347(3) Uani 1 1 d . . . . .
O31 O 0.47243(14) 0.21775(6) 0.54015(10) 0.0337(3) Uani 1 1 d . . . . .
C36 C 0.41823(17) 0.18814(7) 0.33056(14) 0.0259(3) Uani 1 1 d . . . . .
C37 C 0.3136(2) 0.18547(8) 0.22647(16) 0.0356(4) Uani 1 1 d . . . . .
H37 H 0.230045 0.209055 0.211141 0.043 Uiso 1 1 calc R U . . .
C38 C 0.3324(2) 0.14816(9) 0.14547(17) 0.0432(5) Uani 1 1 d . . . . .
H38 H 0.260199 0.145923 0.074611 0.052 Uiso 1 1 calc R U . . .
C39 C 0.4550(2) 0.11370(8) 0.16539(17) 0.0400(4) Uani 1 1 d . . . . .
C40 C 0.5576(2) 0.11709(8) 0.27029(17) 0.0394(4) Uani 1 1 d . . . . .
H40 H 0.641237 0.093532 0.285492 0.047 Uiso 1 1 calc R U . . .
C41 C 0.54148(19) 0.15392(8) 0.35355(16) 0.0326(4) Uani 1 1 d . . . . .
H41 H 0.612999 0.155771 0.424810 0.039 Uiso 1 1 calc R U . . .
C42 C 0.4752(3) 0.07366(10) 0.0751(2) 0.0560(6) Uani 1 1 d . . . . .
H42A H 0.535584 0.040638 0.110403 0.084 Uiso 1 1 calc R U . . .
H42B H 0.521613 0.095056 0.027818 0.084 Uiso 1 1 calc R U . . .
H42C H 0.381321 0.059388 0.028664 0.084 Uiso 1 1 calc R U . . .
Cl43 Cl 0.16393(6) 0.54641(2) -0.06182(4) 0.04508(14) 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'
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'
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
C14 N1 C2 122.12(13) . . ?
C14 N1 C10 111.72(12) . . ?
C2 N1 C10 118.49(12) . . ?
C3 C2 C7 118.64(15) . . ?
C3 C2 N1 123.33(14) . . ?
C7 C2 N1 117.98(14) . . ?
C2 C3 C4 121.22(16) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 119.96(16) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
O21 C5 C6 115.91(16) . . ?
O21 C5 C4 124.99(17) . . ?
C6 C5 C4 119.10(16) . . ?
C5 C6 C7 121.47(16) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C2 119.50(15) . . ?
C6 C7 C8 121.42(15) . . ?
C2 C7 C8 119.07(14) . . ?
C9 C8 C7 121.03(15) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 121.69(15) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
N1 C10 C9 111.74(13) . . ?
N1 C10 C11 106.49(12) . . ?
C9 C10 C11 116.81(13) . . ?
N1 C10 H10 104.3(11) . . ?
C9 C10 H10 111.4(11) . . ?
C11 C10 H10 105.2(11) . . ?
C23 C11 N12 118.82(14) . . ?
C23 C11 C10 131.04(15) . . ?
N12 C11 C10 109.89(12) . . ?
C13 N12 C11 115.92(13) . . ?
C13 N12 S29 116.85(11) . . ?
C11 N12 S29 115.41(10) . . ?
C14 C13 N12 122.51(14) . . ?
C14 C13 H13 122.7(12) . . ?
N12 C13 H13 114.8(12) . . ?
C13 C14 N1 119.54(14) . . ?
C13 C14 C15 119.95(14) . . ?
N1 C14 C15 120.05(13) . . ?
C20 C15 C16 118.75(14) . . ?
C20 C15 C14 120.97(14) . . ?
C16 C15 C14 120.21(14) . . ?
C17 C16 C15 121.06(15) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 118.73(15) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C19 C18 C17 121.53(15) . . ?
C19 C18 Cl43 119.24(13) . . ?
C17 C18 Cl43 119.21(13) . . ?
C18 C19 C20 119.20(15) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C19 C20 C15 120.71(15) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C5 O21 C22 117.21(16) . . ?
O21 C22 H22A 109.5 . . ?
O21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C11 C23 C24 127.38(16) . . ?
C11 C23 H23 118.2(12) . . ?
C24 C23 H23 114.4(12) . . ?
O25 C24 O26 125.10(17) . . ?
O25 C24 C23 122.35(18) . . ?
O26 C24 C23 112.35(15) . . ?
C24 O26 C27 117.18(16) . . ?
O26 C27 C28 108.51(18) . . ?
O26 C27 H27A 110.0 . . ?
C28 C27 H27A 110.0 . . ?
O26 C27 H27B 110.0 . . ?
C28 C27 H27B 110.0 . . ?
H27A C27 H27B 108.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O31 S29 O30 120.57(8) . . ?
O31 S29 N12 106.66(7) . . ?
O30 S29 N12 105.11(7) . . ?
O31 S29 C36 109.07(8) . . ?
O30 S29 C36 109.77(8) . . ?
N12 S29 C36 104.36(7) . . ?
C37 C36 C41 120.74(17) . . ?
C37 C36 S29 119.39(14) . . ?
C41 C36 S29 119.69(13) . . ?
C38 C37 C36 119.28(18) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C37 C38 C39 121.44(18) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
C40 C39 C38 118.06(19) . . ?
C40 C39 C42 121.1(2) . . ?
C38 C39 C42 120.8(2) . . ?
C41 C40 C39 121.84(18) . . ?
C41 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
C40 C41 C36 118.64(17) . . ?
C40 C41 H41 120.7 . . ?
C36 C41 H41 120.7 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
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
N1 C14 1.4071(19) . ?
N1 C2 1.418(2) . ?
N1 C10 1.4732(19) . ?
C2 C3 1.389(2) . ?
C2 C7 1.411(2) . ?
C3 C4 1.395(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C5 O21 1.372(2) . ?
C5 C6 1.385(3) . ?
C6 C7 1.392(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.453(2) . ?
C8 C9 1.327(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.494(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.527(2) . ?
C10 H10 1.02(2) . ?
C11 C23 1.326(2) . ?
C11 N12 1.4372(19) . ?
N12 C13 1.4204(19) . ?
N12 S29 1.6855(14) . ?
C13 C14 1.344(2) . ?
C13 H13 0.92(2) . ?
C14 C15 1.481(2) . ?
C15 C20 1.392(2) . ?
C15 C16 1.400(2) . ?
C16 C17 1.382(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(2) . ?
C18 Cl43 1.7391(16) . ?
C19 C20 1.388(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
O21 C22 1.424(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.491(2) . ?
C23 H23 0.98(2) . ?
C24 O25 1.198(2) . ?
C24 O26 1.329(2) . ?
O26 C27 1.461(2) . ?
C27 C28 1.488(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
S29 O31 1.4251(13) . ?
S29 O30 1.4307(12) . ?
S29 C36 1.7559(18) . ?
C36 C37 1.388(2) . ?
C36 C41 1.393(2) . ?
C37 C38 1.380(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.394(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(3) . ?
C39 C42 1.514(3) . ?
C40 C41 1.387(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
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 N1 C2 C3 -5.3(2) . . . . ?
C10 N1 C2 C3 -152.25(15) . . . . ?
C14 N1 C2 C7 177.20(14) . . . . ?
C10 N1 C2 C7 30.3(2) . . . . ?
C7 C2 C3 C4 3.3(2) . . . . ?
N1 C2 C3 C4 -174.12(15) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C3 C4 C5 O21 177.55(17) . . . . ?
C3 C4 C5 C6 -1.9(3) . . . . ?
O21 C5 C6 C7 -176.96(15) . . . . ?
C4 C5 C6 C7 2.5(3) . . . . ?
C5 C6 C7 C2 -0.2(2) . . . . ?
C5 C6 C7 C8 -179.42(16) . . . . ?
C3 C2 C7 C6 -2.7(2) . . . . ?
N1 C2 C7 C6 174.92(14) . . . . ?
C3 C2 C7 C8 176.54(15) . . . . ?
N1 C2 C7 C8 -5.9(2) . . . . ?
C6 C7 C8 C9 169.25(16) . . . . ?
C2 C7 C8 C9 -9.9(2) . . . . ?
C7 C8 C9 C10 1.0(2) . . . . ?
C14 N1 C10 C9 172.77(12) . . . . ?
C2 N1 C10 C9 -37.08(18) . . . . ?
C14 N1 C10 C11 -58.59(15) . . . . ?
C2 N1 C10 C11 91.56(15) . . . . ?
C8 C9 C10 N1 21.6(2) . . . . ?
C8 C9 C10 C11 -101.37(18) . . . . ?
N1 C10 C11 C23 -112.19(19) . . . . ?
C9 C10 C11 C23 13.4(3) . . . . ?
N1 C10 C11 N12 61.79(15) . . . . ?
C9 C10 C11 N12 -172.59(13) . . . . ?
C23 C11 N12 C13 146.34(16) . . . . ?
C10 C11 N12 C13 -28.48(18) . . . . ?
C23 C11 N12 S29 -71.76(17) . . . . ?
C10 C11 N12 S29 113.42(12) . . . . ?
C11 N12 C13 C14 -10.2(2) . . . . ?
S29 N12 C13 C14 -151.53(13) . . . . ?
N12 C13 C14 N1 14.6(2) . . . . ?
N12 C13 C14 C15 -173.25(14) . . . . ?
C2 N1 C14 C13 -126.82(16) . . . . ?
C10 N1 C14 C13 22.1(2) . . . . ?
C2 N1 C14 C15 61.0(2) . . . . ?
C10 N1 C14 C15 -150.07(14) . . . . ?
C13 C14 C15 C20 -139.37(16) . . . . ?
N1 C14 C15 C20 32.7(2) . . . . ?
C13 C14 C15 C16 37.5(2) . . . . ?
N1 C14 C15 C16 -150.42(15) . . . . ?
C20 C15 C16 C17 0.9(2) . . . . ?
C14 C15 C16 C17 -176.03(15) . . . . ?
C15 C16 C17 C18 -1.3(2) . . . . ?
C16 C17 C18 C19 1.5(3) . . . . ?
C16 C17 C18 Cl43 -177.23(13) . . . . ?
C17 C18 C19 C20 -1.2(3) . . . . ?
Cl43 C18 C19 C20 177.53(13) . . . . ?
C18 C19 C20 C15 0.7(2) . . . . ?
C16 C15 C20 C19 -0.6(2) . . . . ?
C14 C15 C20 C19 176.31(15) . . . . ?
C6 C5 O21 C22 178.04(17) . . . . ?
C4 C5 O21 C22 -1.4(3) . . . . ?
N12 C11 C23 C24 174.65(16) . . . . ?
C10 C11 C23 C24 -11.8(3) . . . . ?
C11 C23 C24 O25 121.7(2) . . . . ?
C11 C23 C24 O26 -63.3(2) . . . . ?
O25 C24 O26 C27 -5.3(3) . . . . ?
C23 C24 O26 C27 179.76(15) . . . . ?
C24 O26 C27 C28 -152.94(17) . . . . ?
C13 N12 S29 O31 -160.70(12) . . . . ?
C11 N12 S29 O31 57.77(13) . . . . ?
C13 N12 S29 O30 -31.59(14) . . . . ?
C11 N12 S29 O30 -173.12(11) . . . . ?
C13 N12 S29 C36 83.93(13) . . . . ?
C11 N12 S29 C36 -57.61(12) . . . . ?
O31 S29 C36 C37 152.52(14) . . . . ?
O30 S29 C36 C37 18.40(16) . . . . ?
N12 S29 C36 C37 -93.80(15) . . . . ?
O31 S29 C36 C41 -32.28(16) . . . . ?
O30 S29 C36 C41 -166.40(14) . . . . ?
N12 S29 C36 C41 81.40(15) . . . . ?
C41 C36 C37 C38 0.3(3) . . . . ?
S29 C36 C37 C38 175.47(15) . . . . ?
C36 C37 C38 C39 -0.9(3) . . . . ?
C37 C38 C39 C40 1.1(3) . . . . ?
C37 C38 C39 C42 -179.1(2) . . . . ?
C38 C39 C40 C41 -0.8(3) . . . . ?
C42 C39 C40 C41 179.39(19) . . . . ?
C39 C40 C41 C36 0.2(3) . . . . ?
C37 C36 C41 C40 0.0(3) . . . . ?
S29 C36 C41 C40 -175.12(14) . . . . ?
