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#$Date: 2023-10-06 03:46:12 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/95/7159535.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_7159535
loop_
_publ_author_name
'Raji Reddy, Chada'
'Fatima, Sana'
'Kolgave, Dattahari H.'
'Sridhar, Balasubramanian'
_publ_section_title
;
 Radical-mediated sulfonylative/thiolative cyclization of biaryl enones to
 phenanthrone derivatives.
;
_journal_issue                   36
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              7327
_journal_page_last               7338
_journal_paper_doi               10.1039/d3ob01068f
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C26 H25 N O5 S'
_chemical_formula_sum            'C26 H25 N O5 S'
_chemical_formula_weight         463.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-03 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                98.273(2)
_cell_angle_beta                 95.450(2)
_cell_angle_gamma                104.946(2)
_cell_formula_units_Z            4
_cell_length_a                   9.7342(7)
_cell_length_b                   12.3271(9)
_cell_length_c                   21.0097(15)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.49
_cell_measurement_theta_min      2.27
_cell_volume                     2387.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43584
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.392
_diffrn_reflns_theta_min         1.978
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         9745
_refine_ls_number_restraints     286
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0620P)²+1.5294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1715
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5691
_reflns_number_total             9745
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob01068f2.cif
_cod_data_source_block           KB11_0m
_cod_depositor_comments
'Adding full bibliography for 7159535--7159536.cif.'
_cod_database_code               7159535
_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   0.957
_shelx_estimated_absorpt_t_max   0.973
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
C1A C 0.8827(3) 0.7034(3) 0.26251(13) 0.0507(8) Uani 1 1 d . . . . .
C2A C 0.8890(5) 0.8104(3) 0.25020(17) 0.0806(11) Uani 1 1 d . . . . .
H2A H 0.890659 0.868856 0.283864 0.097 Uiso 1 1 calc R U . . .
C3A C 0.8931(5) 0.8311(3) 0.18760(18) 0.0865(12) Uani 1 1 d . . . . .
H3A H 0.895838 0.903023 0.178234 0.104 Uiso 1 1 calc R U . . .
C4A C 0.8929(3) 0.7439(3) 0.13974(14) 0.0557(8) Uani 1 1 d . . . . .
C5A C 0.8898(3) 0.6384(3) 0.15135(14) 0.0539(8) Uani 1 1 d . . . . .
H5A H 0.891903 0.581027 0.117758 0.065 Uiso 1 1 calc R U . . .
C6A C 0.8835(3) 0.6170(3) 0.21392(14) 0.0541(8) Uani 1 1 d . . . . .
H6A H 0.879957 0.544741 0.222905 0.065 Uiso 1 1 calc R U . . .
C7A C 0.6804(3) 0.6129(3) 0.33984(13) 0.0466(7) Uani 1 1 d . . . . .
H7AA H 0.634290 0.672977 0.350073 0.056 Uiso 1 1 calc R U . . .
H7AB H 0.640209 0.572738 0.296180 0.056 Uiso 1 1 calc R U . . .
C8A C 0.6478(3) 0.5294(2) 0.38776(12) 0.0440(7) Uani 1 1 d . . . . .
C9A C 0.6839(3) 0.4199(3) 0.36026(14) 0.0550(8) Uani 1 1 d . . . . .
C10A C 0.7365(3) 0.3541(3) 0.40532(14) 0.0488(7) Uani 1 1 d . . . . .
C11A C 0.7357(4) 0.2422(3) 0.38152(16) 0.0624(9) Uani 1 1 d . . . . .
H11A H 0.703414 0.211613 0.337916 0.075 Uiso 1 1 calc R U . . .
C12A C 0.7817(4) 0.1774(3) 0.42167(19) 0.0742(10) Uani 1 1 d . . . . .
H12A H 0.779409 0.102453 0.405729 0.089 Uiso 1 1 calc R U . . .
C13A C 0.8317(4) 0.2236(3) 0.48611(19) 0.0719(10) Uani 1 1 d . . . . .
H13A H 0.863933 0.179904 0.513648 0.086 Uiso 1 1 calc R U . . .
C14A C 0.8340(3) 0.3346(3) 0.50972(16) 0.0593(8) Uani 1 1 d . . . . .
H14A H 0.868651 0.364882 0.553164 0.071 Uiso 1 1 calc R U . . .
C15A C 0.7858(3) 0.4021(2) 0.47017(13) 0.0425(7) Uani 1 1 d . . . . .
C16A C 0.7867(3) 0.5211(2) 0.49514(12) 0.0423(7) Uani 1 1 d . . . . .
C17A C 0.8514(3) 0.5753(3) 0.55770(13) 0.0515(8) Uani 1 1 d . . . . .
H17A H 0.901514 0.538534 0.583184 0.062 Uiso 1 1 calc R U . . .
C18A C 0.8422(3) 0.6831(3) 0.58243(14) 0.0587(9) Uani 1 1 d . . . . .
H18A H 0.887092 0.717644 0.624169 0.070 Uiso 1 1 calc R U . . .
C19A C 0.7678(3) 0.7406(3) 0.54654(14) 0.0535(8) Uani 1 1 d . . . . .
C20A C 0.7082(3) 0.6874(3) 0.48389(14) 0.0519(8) Uani 1 1 d . . . . .
H20A H 0.659005 0.724893 0.458468 0.062 Uiso 1 1 calc R U . . .
C21A C 0.7184(3) 0.5797(2) 0.45702(12) 0.0407(6) Uani 1 1 d . . . . .
C22A C 0.4832(3) 0.4933(3) 0.38696(15) 0.0611(9) Uani 1 1 d . . . . .
H22A H 0.437295 0.459916 0.343524 0.092 Uiso 1 1 calc R U . . .
H22B H 0.451719 0.559078 0.401719 0.092 Uiso 1 1 calc R U . . .
H22C H 0.458529 0.438583 0.415124 0.092 Uiso 1 1 calc R U . . .
C23A C 0.7530(4) 0.8582(3) 0.57485(18) 0.0745(10) Uani 1 1 d . U . . .
C24A C 0.6456(8) 0.9006(5) 0.5300(3) 0.1065(19) Uani 0.724(5) 1 d . U P A 1
H24A H 0.682000 0.910511 0.489671 0.160 Uiso 0.724(5) 1 calc R U P A 1
H24B H 0.636060 0.972001 0.551380 0.160 Uiso 0.724(5) 1 calc R U P A 1
H24C H 0.553502 0.845151 0.521568 0.160 Uiso 0.724(5) 1 calc R U P A 1
C25A C 0.8957(8) 0.9454(5) 0.5861(4) 0.111(2) Uani 0.724(5) 1 d . U P A 1
H25A H 0.936826 0.945317 0.546302 0.167 Uiso 0.724(5) 1 calc R U P A 1
H25B H 0.958346 0.927468 0.618577 0.167 Uiso 0.724(5) 1 calc R U P A 1
H25C H 0.883481 1.019413 0.600486 0.167 Uiso 0.724(5) 1 calc R U P A 1
C26A C 0.6914(8) 0.8543(5) 0.6394(3) 0.1007(19) Uani 0.724(5) 1 d . U P A 1
H26A H 0.687941 0.929305 0.657795 0.151 Uiso 0.724(5) 1 calc R U P A 1
H26B H 0.751462 0.827830 0.668937 0.151 Uiso 0.724(5) 1 calc R U P A 1
H26C H 0.596205 0.803266 0.631755 0.151 Uiso 0.724(5) 1 calc R U P A 1
O4A O 0.9224(11) 0.7781(12) 0.3883(5) 0.077(3) Uani 0.724(5) 1 d . U P A 1
C241 C 0.840(2) 0.9372(13) 0.5361(9) 0.097(3) Uani 0.276(5) 1 d . U P A 2
H24D H 0.784320 0.934100 0.495395 0.145 Uiso 0.276(5) 1 calc R U P A 2
H24E H 0.925101 0.914041 0.528160 0.145 Uiso 0.276(5) 1 calc R U P A 2
H24F H 0.867636 1.013704 0.559948 0.145 Uiso 0.276(5) 1 calc R U P A 2
C251 C 0.846(2) 0.8942(13) 0.6471(8) 0.106(3) Uani 0.276(5) 1 d . U P A 2
H25D H 0.943056 0.892894 0.644038 0.159 Uiso 0.276(5) 1 calc R U P A 2
H25E H 0.804461 0.841404 0.674105 0.159 Uiso 0.276(5) 1 calc R U P A 2
H25F H 0.844284 0.969683 0.665784 0.159 Uiso 0.276(5) 1 calc R U P A 2
C261 C 0.609(2) 0.8489(14) 0.5778(10) 0.105(3) Uani 0.276(5) 1 d . U P A 2
H26D H 0.556339 0.822466 0.535042 0.157 Uiso 0.276(5) 1 calc R U P A 2
H26E H 0.598040 0.922125 0.594920 0.157 Uiso 0.276(5) 1 calc R U P A 2
H26F H 0.573934 0.795660 0.605594 0.157 Uiso 0.276(5) 1 calc R U P A 2
O41 O 0.882(3) 0.795(3) 0.3776(14) 0.077(7) Uani 0.276(5) 1 d . U P A 2
S1A S 0.86871(9) 0.67528(8) 0.34234(4) 0.0631(3) Uani 1 1 d . . . . .
O1A O 0.8988(3) 0.6890(3) 0.03056(12) 0.0924(9) Uani 1 1 d . . . . .
O2A O 0.8874(5) 0.8583(3) 0.06244(15) 0.1484(16) Uani 1 1 d . . . . .
O3A O 0.9414(2) 0.5894(3) 0.35252(11) 0.0839(8) Uani 1 1 d . . . . .
O5A O 0.6586(3) 0.3842(2) 0.30202(11) 0.0942(9) Uani 1 1 d . . . . .
N1A N 0.8934(4) 0.7649(3) 0.07243(15) 0.0800(9) Uani 1 1 d . . . . .
C1B C 0.4374(3) 0.2959(3) 0.11534(15) 0.0542(8) Uani 1 1 d . U . . .
C2B C 0.4138(4) 0.2623(3) 0.17368(19) 0.0740(10) Uani 1 1 d . U . . .
H2B H 0.428530 0.316613 0.211106 0.089 Uiso 1 1 calc R U . B 1
C4B C 0.3338(5) 0.0722(4) 0.1191(3) 0.1122(15) Uani 1 1 d D U . . .
C12B C 0.5265(8) 0.8939(6) 0.2940(4) 0.157(3) Uani 1 1 d . . . . .
H12B H 0.587828 0.966764 0.308266 0.188 Uiso 1 1 calc R U . . .
C13B C 0.4411(9) 0.8430(6) 0.3340(3) 0.149(3) Uani 1 1 d . . . . .
H13B H 0.445337 0.881190 0.375956 0.179 Uiso 1 1 calc R U . . .
C3B C 0.364(4) 0.1381(17) 0.1771(9) 0.093(3) Uani 0.538(6) 1 d D U P C 1
H3B H 0.356175 0.110183 0.215849 0.111 Uiso 0.538(6) 1 calc R U P C 1
O2B O 0.2437(13) -0.0588(7) 0.1851(5) 0.168(3) Uani 0.538(6) 1 d D U P C 1
N1B N 0.258(2) -0.0573(9) 0.1271(6) 0.169(3) Uani 0.538(6) 1 d D U P C 1
C24B C -0.0649(12) 0.1543(7) 0.2102(5) 0.113(3) Uani 0.538(6) 1 d D U P C 1
H24G H -0.139378 0.083997 0.197455 0.169 Uiso 0.538(6) 1 calc R U P C 1
H24H H -0.079047 0.193409 0.250968 0.169 Uiso 0.538(6) 1 calc R U P C 1
H24I H 0.026788 0.138579 0.214741 0.169 Uiso 0.538(6) 1 calc R U P C 1
C25B C -0.2121(8) 0.2586(7) 0.1552(6) 0.105(2) Uani 0.538(6) 1 d D U P C 1
H25G H -0.287454 0.189952 0.138585 0.157 Uiso 0.538(6) 1 calc R U P C 1
H25H H -0.216212 0.314217 0.127936 0.157 Uiso 0.538(6) 1 calc R U P C 1
H25I H -0.224015 0.287980 0.198541 0.157 Uiso 0.538(6) 1 calc R U P C 1
C26B C -0.0073(11) 0.1459(8) 0.1180(5) 0.096(3) Uani 0.538(6) 1 d D U P C 1
H26G H -0.083845 0.081271 0.096369 0.144 Uiso 0.538(6) 1 calc R U P C 1
H26H H 0.055370 0.121495 0.147438 0.144 Uiso 0.538(6) 1 calc R U P C 1
H26I H 0.045975 0.180200 0.086364 0.144 Uiso 0.538(6) 1 calc R U P C 1
C32 C 0.358(4) 0.1569(18) 0.1737(10) 0.091(3) Uani 0.462(6) 1 d D U P C 2
H32 H 0.332593 0.135187 0.212421 0.109 Uiso 0.462(6) 1 calc R U P C 2
O22 O 0.2315(17) -0.1043(9) 0.1512(8) 0.178(3) Uani 0.462(6) 1 d D U P C 2
N12 N 0.289(3) -0.0380(9) 0.1195(6) 0.176(3) Uani 0.462(6) 1 d D U P C 2
C242 C -0.1684(12) 0.1791(10) 0.1995(6) 0.110(3) Uani 0.462(6) 1 d D U P C 2
H24J H -0.227545 0.227481 0.212451 0.164 Uiso 0.462(6) 1 calc R U P C 2
H24K H -0.113083 0.168500 0.237227 0.164 Uiso 0.462(6) 1 calc R U P C 2
H24L H -0.228125 0.106505 0.176834 0.164 Uiso 0.462(6) 1 calc R U P C 2
C252 C -0.1768(10) 0.2518(8) 0.0956(6) 0.102(3) Uani 0.462(6) 1 d D U P C 2
H25J H -0.122228 0.274681 0.061742 0.152 Uiso 0.462(6) 1 calc R U P C 2
H25K H -0.221073 0.309947 0.110919 0.152 Uiso 0.462(6) 1 calc R U P C 2
H25L H -0.249714 0.181711 0.079045 0.152 Uiso 0.462(6) 1 calc R U P C 2
C262 C -0.0503(14) 0.1754(11) 0.0933(6) 0.103(3) Uani 0.462(6) 1 d D U P C 2
H26J H -0.070501 0.217265 0.060108 0.154 Uiso 0.462(6) 1 calc R U P C 2
H26K H -0.114583 0.099803 0.083851 0.154 Uiso 0.462(6) 1 calc R U P C 2
H26L H 0.046936 0.171084 0.094755 0.154 Uiso 0.462(6) 1 calc R U P C 2
O1B O 0.2659(8) -0.1125(4) 0.0722(3) 0.240(3) Uani 1 1 d D U . . .
C5B C 0.3570(5) 0.1051(4) 0.0606(3) 0.1153(16) Uani 1 1 d D U . . .
H5B H 0.336582 0.051022 0.022714 0.138 Uiso 1 1 calc R U . . .
C6B C 0.4106(4) 0.2186(3) 0.0584(2) 0.0836(11) Uani 1 1 d . U . . .
H6B H 0.428472 0.242822 0.019333 0.100 Uiso 1 1 calc R U . . .
C7B C 0.3791(3) 0.4884(3) 0.07090(13) 0.0478(7) Uani 1 1 d . . . . .
H7BA H 0.420608 0.528621 0.037843 0.057 Uiso 1 1 calc R U . . .
H7BB H 0.303245 0.422084 0.048961 0.057 Uiso 1 1 calc R U . . .
C8B C 0.3122(3) 0.5669(2) 0.11401(13) 0.0469(7) Uani 1 1 d . . . . .
C9B C 0.4323(4) 0.6742(3) 0.14404(18) 0.0660(9) Uani 1 1 d . . . . .
C10B C 0.4311(4) 0.7297(3) 0.2106(2) 0.0740(11) Uani 1 1 d . . . . .
C11B C 0.5236(5) 0.8390(4) 0.2327(3) 0.1128(17) Uani 1 1 d . . . . .
H11B H 0.583442 0.874295 0.205309 0.135 Uiso 1 1 calc R U . . .
C14B C 0.3462(5) 0.7346(4) 0.3142(2) 0.1043(16) Uani 1 1 d . . . . .
H14B H 0.286615 0.701558 0.342312 0.125 Uiso 1 1 calc R U . . .
C15B C 0.3417(4) 0.6755(3) 0.25075(17) 0.0692(10) Uani 1 1 d . . . . .
C16B C 0.2451(3) 0.5600(3) 0.22794(14) 0.0557(8) Uani 1 1 d . . . . .
C17B C 0.1633(4) 0.4998(4) 0.26832(16) 0.0736(11) Uani 1 1 d . . . . .
H17B H 0.175232 0.531182 0.312135 0.088 Uiso 1 1 calc R U . . .
C18B C 0.0661(4) 0.3964(4) 0.24676(17) 0.0741(11) Uani 1 1 d . . . . .
H18B H 0.013247 0.359857 0.275971 0.089 Uiso 1 1 calc R U . . .
C19B C 0.0443(3) 0.3444(3) 0.18186(16) 0.0558(8) Uani 1 1 d . U . . .
C20B C 0.1292(3) 0.4029(2) 0.14147(13) 0.0467(7) Uani 1 1 d . . . . .
H20B H 0.118507 0.370156 0.097919 0.056 Uiso 1 1 calc R U . . .
C21B C 0.2290(3) 0.5076(2) 0.16276(13) 0.0441(7) Uani 1 1 d . . . . .
C22B C 0.2089(3) 0.6075(3) 0.06807(15) 0.0596(8) Uani 1 1 d . . . . .
H22D H 0.260216 0.642091 0.036030 0.089 Uiso 1 1 calc R U . . .
H22E H 0.171283 0.662104 0.092860 0.089 Uiso 1 1 calc R U . . .
H22F H 0.131263 0.543261 0.046893 0.089 Uiso 1 1 calc R U . . .
C23B C -0.0699(4) 0.2331(3) 0.1559(2) 0.0750(10) Uani 1 1 d D U . . .
S1B S 0.51379(8) 0.44120(7) 0.11312(3) 0.0489(2) Uani 1 1 d . . . . .
O3B O 0.6262(2) 0.4453(2) 0.07339(10) 0.0665(6) Uani 1 1 d . . . . .
O4B O 0.5480(2) 0.50168(18) 0.17879(9) 0.0601(6) Uani 1 1 d . . . . .
O5B O 0.5223(3) 0.7149(2) 0.11104(14) 0.0963(9) 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'
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
C6A C1A C2A 121.1(3) . . ?
C6A C1A S1A 119.4(2) . . ?
C2A C1A S1A 119.5(2) . . ?
C1A C2A C3A 119.6(3) . . ?
C1A C2A H2A 120.2 . . ?
C3A C2A H2A 120.2 . . ?
C4A C3A C2A 118.6(3) . . ?
C4A C3A H3A 120.7 . . ?
C2A C3A H3A 120.7 . . ?
C5A C4A C3A 122.6(3) . . ?
C5A C4A N1A 118.7(3) . . ?
C3A C4A N1A 118.8(3) . . ?
C4A C5A C6A 118.9(3) . . ?
C4A C5A H5A 120.5 . . ?
C6A C5A H5A 120.5 . . ?
C1A C6A C5A 119.3(3) . . ?
C1A C6A H6A 120.4 . . ?
C5A C6A H6A 120.4 . . ?
C8A C7A S1A 112.42(19) . . ?
C8A C7A H7AA 109.1 . . ?
S1A C7A H7AA 109.1 . . ?
C8A C7A H7AB 109.1 . . ?
S1A C7A H7AB 109.1 . . ?
H7AA C7A H7AB 107.9 . . ?
C21A C8A C9A 113.6(2) . . ?
C21A C8A C7A 113.9(2) . . ?
C9A C8A C7A 108.3(2) . . ?
C21A C8A C22A 108.6(2) . . ?
C9A C8A C22A 104.7(2) . . ?
C7A C8A C22A 107.2(2) . . ?
O5A C9A C10A 121.1(3) . . ?
O5A C9A C8A 119.6(3) . . ?
C10A C9A C8A 119.1(2) . . ?
C15A C10A C11A 120.8(3) . . ?
C15A C10A C9A 120.8(3) . . ?
C11A C10A C9A 118.4(3) . . ?
C12A C11A C10A 120.5(3) . . ?
C12A C11A H11A 119.7 . . ?
C10A C11A H11A 119.7 . . ?
C11A C12A C13A 119.6(3) . . ?
C11A C12A H12A 120.2 . . ?
C13A C12A H12A 120.2 . . ?
C12A C13A C14A 120.0(3) . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A C15A 121.6(3) . . ?
C13A C14A H14A 119.2 . . ?
C15A C14A H14A 119.2 . . ?
C14A C15A C10A 117.4(3) . . ?
C14A C15A C16A 122.1(3) . . ?
C10A C15A C16A 120.5(2) . . ?
C21A C16A C17A 118.5(3) . . ?
C21A C16A C15A 120.1(2) . . ?
C17A C16A C15A 121.4(3) . . ?
C18A C17A C16A 121.0(3) . . ?
C18A C17A H17A 119.5 . . ?
C16A C17A H17A 119.5 . . ?
C19A C18A C17A 121.5(3) . . ?
C19A C18A H18A 119.2 . . ?
C17A C18A H18A 119.2 . . ?
C20A C19A C18A 116.9(3) . . ?
C20A C19A C23A 121.6(3) . . ?
C18A C19A C23A 121.5(3) . . ?
C19A C20A C21A 123.0(3) . . ?
C19A C20A H20A 118.5 . . ?
C21A C20A H20A 118.5 . . ?
C16A C21A C20A 119.1(3) . . ?
C16A C21A C8A 122.6(2) . . ?
C20A C21A C8A 118.3(3) . . ?
C8A C22A H22A 109.5 . . ?
C8A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C8A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C261 C23A C241 122.3(12) . . ?
C261 C23A C19A 108.4(7) . . ?
C25A C23A C19A 110.5(4) . . ?
C241 C23A C19A 103.8(6) . . ?
C25A C23A C26A 109.2(5) . . ?
C19A C23A C26A 110.4(3) . . ?
C25A C23A C24A 108.1(5) . . ?
C19A C23A C24A 113.3(3) . . ?
C26A C23A C24A 105.2(5) . . ?
C261 C23A C251 111.2(11) . . ?
C241 C23A C251 103.5(10) . . ?
C19A C23A C251 106.5(7) . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C23A C25A H25A 109.5 . . ?
C23A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C23A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C23A C26A H26A 109.5 . . ?
C23A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C23A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C23A C241 H24D 109.5 . . ?
C23A C241 H24E 109.5 . . ?
H24D C241 H24E 109.5 . . ?
C23A C241 H24F 109.5 . . ?
H24D C241 H24F 109.5 . . ?
H24E C241 H24F 109.5 . . ?
C23A C251 H25D 109.5 . . ?
C23A C251 H25E 109.5 . . ?
H25D C251 H25E 109.5 . . ?
C23A C251 H25F 109.5 . . ?
H25D C251 H25F 109.5 . . ?
H25E C251 H25F 109.5 . . ?
C23A C261 H26D 109.5 . . ?
C23A C261 H26E 109.5 . . ?
H26D C261 H26E 109.5 . . ?
C23A C261 H26F 109.5 . . ?
H26D C261 H26F 109.5 . . ?
H26E C261 H26F 109.5 . . ?
O4A S1A O3A 113.6(4) . . ?
O3A S1A O41 134.2(8) . . ?
O4A S1A C1A 110.2(5) . . ?
O3A S1A C1A 108.50(15) . . ?
O41 S1A C1A 99.5(10) . . ?
O4A S1A C7A 113.0(5) . . ?
O3A S1A C7A 107.96(15) . . ?
O41 S1A C7A 99.8(10) . . ?
C1A S1A C7A 102.97(13) . . ?
O1A N1A O2A 123.7(3) . . ?
O1A N1A C4A 118.7(3) . . ?
O2A N1A C4A 117.6(4) . . ?
C2B C1B C6B 121.8(3) . . ?
C2B C1B S1B 119.5(3) . . ?
C6B C1B S1B 118.5(3) . . ?
C32 C2B C1B 118.0(10) . . ?
C1B C2B C3B 120.0(8) . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
N12 C4B C5B 117.3(7) . . ?
C3B C4B C5B 127.3(12) . . ?
N12 C4B C32 124.6(14) . . ?
C5B C4B C32 118.1(12) . . ?
C3B C4B N1B 108.9(13) . . ?
C5B C4B N1B 123.8(6) . . ?
C13B C12B C11B 120.1(6) . . ?
C13B C12B H12B 119.9 . . ?
C11B C12B H12B 119.9 . . ?
C12B C13B C14B 121.8(6) . . ?
C12B C13B H13B 119.1 . . ?
C14B C13B H13B 119.1 . . ?
C4B C3B C2B 112.7(17) . . ?
C4B C3B H3B 123.6 . . ?
C2B C3B H3B 123.6 . . ?
O2B N1B O1B 147.7(14) . . ?
O2B N1B C4B 108.7(9) . . ?
O1B N1B C4B 101.5(8) . . ?
C23B C24B H24G 109.5 . . ?
C23B C24B H24H 109.5 . . ?
H24G C24B H24H 109.5 . . ?
C23B C24B H24I 109.5 . . ?
H24G C24B H24I 109.5 . . ?
H24H C24B H24I 109.5 . . ?
C23B C25B H25G 109.5 . . ?
C23B C25B H25H 109.5 . . ?
H25G C25B H25H 109.5 . . ?
C23B C25B H25I 109.5 . . ?
H25G C25B H25I 109.5 . . ?
H25H C25B H25I 109.5 . . ?
C23B C26B H26G 109.5 . . ?
C23B C26B H26H 109.5 . . ?
H26G C26B H26H 109.5 . . ?
C23B C26B H26I 109.5 . . ?
H26G C26B H26I 109.5 . . ?
H26H C26B H26I 109.5 . . ?
C2B C32 C4B 124(2) . . ?
C2B C32 H32 118.0 . . ?
C4B C32 H32 118.0 . . ?
N12 O22 O1B 44.9(7) . . ?
O22 N12 O1B 91.4(11) . . ?
O22 N12 C4B 141.9(13) . . ?
O1B N12 C4B 125.2(11) . . ?
C23B C242 H24J 109.5 . . ?
C23B C242 H24K 109.5 . . ?
H24J C242 H24K 109.5 . . ?
C23B C242 H24L 109.5 . . ?
H24J C242 H24L 109.5 . . ?
H24K C242 H24L 109.5 . . ?
C23B C252 H25J 109.5 . . ?
C23B C252 H25K 109.5 . . ?
H25J C252 H25K 109.5 . . ?
C23B C252 H25L 109.5 . . ?
H25J C252 H25L 109.5 . . ?
H25K C252 H25L 109.5 . . ?
C23B C262 H26J 109.5 . . ?
C23B C262 H26K 109.5 . . ?
H26J C262 H26K 109.5 . . ?
C23B C262 H26L 109.5 . . ?
H26J C262 H26L 109.5 . . ?
H26K C262 H26L 109.5 . . ?
N12 O1B O22 43.7(6) . . ?
C4B C5B C6B 119.2(5) . . ?
C4B C5B H5B 120.4 . . ?
C6B C5B H5B 120.4 . . ?
C5B C6B C1B 118.6(4) . . ?
C5B C6B H6B 120.7 . . ?
C1B C6B H6B 120.7 . . ?
C8B C7B S1B 114.71(19) . . ?
C8B C7B H7BA 108.6 . . ?
S1B C7B H7BA 108.6 . . ?
C8B C7B H7BB 108.6 . . ?
S1B C7B H7BB 108.6 . . ?
H7BA C7B H7BB 107.6 . . ?
C21B C8B C9B 114.5(3) . . ?
C21B C8B C7B 113.0(2) . . ?
C9B C8B C7B 107.3(3) . . ?
C21B C8B C22B 109.3(2) . . ?
C9B C8B C22B 105.3(2) . . ?
C7B C8B C22B 106.9(2) . . ?
O5B C9B C10B 121.6(3) . . ?
O5B C9B C8B 119.3(3) . . ?
C10B C9B C8B 119.0(3) . . ?
C15B C10B C11B 120.7(4) . . ?
C15B C10B C9B 121.2(3) . . ?
C11B C10B C9B 118.2(4) . . ?
C12B C11B C10B 120.4(6) . . ?
C12B C11B H11B 119.8 . . ?
C10B C11B H11B 119.8 . . ?
C13B C14B C15B 119.2(6) . . ?
C13B C14B H14B 120.4 . . ?
C15B C14B H14B 120.4 . . ?
C10B C15B C14B 117.9(4) . . ?
C10B C15B C16B 120.9(3) . . ?
C14B C15B C16B 121.2(4) . . ?
C17B C16B C21B 117.0(3) . . ?
C17B C16B C15B 122.3(3) . . ?
C21B C16B C15B 120.6(3) . . ?
C18B C17B C16B 122.9(3) . . ?
C18B C17B H17B 118.6 . . ?
C16B C17B H17B 118.6 . . ?
C17B C18B C19B 121.3(3) . . ?
C17B C18B H18B 119.3 . . ?
C19B C18B H18B 119.3 . . ?
C20B C19B C18B 116.0(3) . . ?
C20B C19B C23B 121.6(3) . . ?
C18B C19B C23B 122.3(3) . . ?
C21B C20B C19B 123.3(3) . . ?
C21B C20B H20B 118.4 . . ?
C19B C20B H20B 118.4 . . ?
C20B C21B C16B 119.4(3) . . ?
C20B C21B C8B 119.1(2) . . ?
C16B C21B C8B 121.3(3) . . ?
C8B C22B H22D 109.5 . . ?
C8B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C8B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C262 C23B C242 124.4(7) . . ?
C262 C23B C19B 114.1(5) . . ?
C242 C23B C19B 119.9(5) . . ?
C25B C23B C19B 107.0(4) . . ?
C25B C23B C26B 136.9(6) . . ?
C19B C23B C26B 111.4(5) . . ?
C25B C23B C24B 105.5(6) . . ?
C19B C23B C24B 105.8(4) . . ?
C26B C23B C24B 82.2(6) . . ?
C262 C23B C252 67.7(8) . . ?
C242 C23B C252 104.5(7) . . ?
C19B C23B C252 109.0(4) . . ?
O3B S1B O4B 119.14(13) . . ?
O3B S1B C1B 106.27(15) . . ?
O4B S1B C1B 107.86(14) . . ?
O3B S1B C7B 107.05(13) . . ?
O4B S1B C7B 109.34(13) . . ?
C1B S1B C7B 106.50(14) . . ?
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
C1A C6A 1.367(4) . ?
C1A C2A 1.368(5) . ?
C1A S1A 1.771(3) . ?
C2A C3A 1.377(5) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.361(5) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.351(4) . ?
C4A N1A 1.474(4) . ?
C5A C6A 1.381(4) . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
C7A C8A 1.538(4) . ?
C7A S1A 1.788(3) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C8A C21A 1.518(4) . ?
C8A C9A 1.529(4) . ?
C8A C22A 1.546(4) . ?
C9A O5A 1.218(3) . ?
C9A C10A 1.469(4) . ?
C10A C15A 1.391(4) . ?
C10A C11A 1.396(4) . ?
C11A C12A 1.363(5) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.380(5) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.381(5) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.390(4) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.482(4) . ?
C16A C21A 1.385(4) . ?
C16A C17A 1.394(4) . ?
C17A C18A 1.384(4) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.382(5) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.382(4) . ?
C19A C23A 1.533(5) . ?
C20A C21A 1.398(4) . ?
C20A H20A 0.9300 . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C23A C261 1.381(18) . ?
C23A C25A 1.495(7) . ?
C23A C241 1.507(17) . ?
C23A C26A 1.536(6) . ?
C23A C24A 1.579(7) . ?
C23A C251 1.630(17) . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
O4A S1A 1.422(14) . ?
C241 H24D 0.9600 . ?
C241 H24E 0.9600 . ?
C241 H24F 0.9600 . ?
C251 H25D 0.9600 . ?
C251 H25E 0.9600 . ?
C251 H25F 0.9600 . ?
C261 H26D 0.9600 . ?
C261 H26E 0.9600 . ?
C261 H26F 0.9600 . ?
O41 S1A 1.53(4) . ?
S1A O3A 1.445(3) . ?
O1A N1A 1.203(4) . ?
O2A N1A 1.215(4) . ?
C1B C2B 1.370(5) . ?
C1B C6B 1.375(5) . ?
C1B S1B 1.763(3) . ?
C2B C32 1.27(3) . ?
C2B C3B 1.50(2) . ?
C2B H2B 0.9300 . ?
C4B N12 1.318(11) . ?
C4B C3B 1.325(14) . ?
C4B C5B 1.370(7) . ?
C4B C32 1.391(16) . ?
C4B N1B 1.617(11) . ?
C12B C13B 1.344(9) . ?
C12B C11B 1.360(8) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.393(9) . ?
C13B H13B 0.9300 . ?
C3B H3B 0.9300 . ?
O2B N1B 1.242(8) . ?
N1B O1B 1.272(9) . ?
C24B C23B 1.607(9) . ?
C24B H24G 0.9600 . ?
C24B H24H 0.9600 . ?
C24B H24I 0.9600 . ?
C25B C23B 1.496(8) . ?
C25B H25G 0.9600 . ?
C25B H25H 0.9600 . ?
C25B H25I 0.9600 . ?
C26B C23B 1.531(9) . ?
C26B H26G 0.9600 . ?
C26B H26H 0.9600 . ?
C26B H26I 0.9600 . ?
C32 H32 0.9300 . ?
O22 N12 1.189(9) . ?
O22 O1B 1.719(16) . ?
N12 O1B 1.213(9) . ?
C242 C23B 1.488(9) . ?
C242 H24J 0.9600 . ?
C242 H24K 0.9600 . ?
C242 H24L 0.9600 . ?
C252 C23B 1.642(9) . ?
C252 H25J 0.9600 . ?
C252 H25K 0.9600 . ?
C252 H25L 0.9600 . ?
C262 C23B 1.455(11) . ?
C262 H26J 0.9600 . ?
C262 H26K 0.9600 . ?
C262 H26L 0.9600 . ?
C5B C6B 1.370(6) . ?
C5B H5B 0.9300 . ?
C6B H6B 0.9300 . ?
C7B C8B 1.538(4) . ?
C7B S1B 1.780(3) . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C8B C21B 1.518(4) . ?
C8B C9B 1.529(4) . ?
C8B C22B 1.551(4) . ?
C9B O5B 1.220(4) . ?
C9B C10B 1.468(5) . ?
C10B C15B 1.385(5) . ?
C10B C11B 1.398(5) . ?
C11B H11B 0.9300 . ?
C14B C15B 1.415(5) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.473(5) . ?
C16B C17B 1.381(5) . ?
C16B C21B 1.403(4) . ?
C17B C18B 1.362(5) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.392(5) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.388(4) . ?
C19B C23B 1.516(5) . ?
C20B C21B 1.384(4) . ?
C20B H20B 0.9300 . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
S1B O3B 1.433(2) . ?
S1B O4B 1.435(2) . ?
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
C6A C1A C2A C3A 1.5(6) . . . . ?
S1A C1A C2A C3A -177.0(3) . . . . ?
C1A C2A C3A C4A -1.1(6) . . . . ?
C2A C3A C4A C5A -0.4(6) . . . . ?
C2A C3A C4A N1A 178.4(4) . . . . ?
C3A C4A C5A C6A 1.4(5) . . . . ?
N1A C4A C5A C6A -177.5(3) . . . . ?
C2A C1A C6A C5A -0.5(5) . . . . ?
S1A C1A C6A C5A 178.0(2) . . . . ?
C4A C5A C6A C1A -0.9(5) . . . . ?
S1A C7A C8A C21A 53.0(3) . . . . ?
S1A C7A C8A C9A -74.4(3) . . . . ?
S1A C7A C8A C22A 173.2(2) . . . . ?
C21A C8A C9A O5A -165.3(3) . . . . ?
C7A C8A C9A O5A -37.6(4) . . . . ?
C22A C8A C9A O5A 76.4(4) . . . . ?
C21A C8A C9A C10A 20.2(4) . . . . ?
C7A C8A C9A C10A 147.9(3) . . . . ?
C22A C8A C9A C10A -98.1(3) . . . . ?
O5A C9A C10A C15A 170.2(3) . . . . ?
C8A C9A C10A C15A -15.4(4) . . . . ?
O5A C9A C10A C11A -9.9(5) . . . . ?
C8A C9A C10A C11A 164.5(3) . . . . ?
C15A C10A C11A C12A 0.7(5) . . . . ?
C9A C10A C11A C12A -179.2(3) . . . . ?
C10A C11A C12A C13A -1.1(5) . . . . ?
C11A C12A C13A C14A 0.5(6) . . . . ?
C12A C13A C14A C15A 0.5(5) . . . . ?
C13A C14A C15A C10A -0.8(4) . . . . ?
C13A C14A C15A C16A 179.5(3) . . . . ?
C11A C10A C15A C14A 0.2(4) . . . . ?
C9A C10A C15A C14A -179.9(3) . . . . ?
C11A C10A C15A C16A 179.9(3) . . . . ?
C9A C10A C15A C16A -0.2(4) . . . . ?
C14A C15A C16A C21A -170.3(3) . . . . ?
C10A C15A C16A C21A 10.1(4) . . . . ?
C14A C15A C16A C17A 7.5(4) . . . . ?
C10A C15A C16A C17A -172.1(2) . . . . ?
C21A C16A C17A C18A 2.9(4) . . . . ?
C15A C16A C17A C18A -174.9(2) . . . . ?
C16A C17A C18A C19A 0.6(4) . . . . ?
C17A C18A C19A C20A -2.6(4) . . . . ?
C17A C18A C19A C23A 177.7(3) . . . . ?
C18A C19A C20A C21A 1.1(4) . . . . ?
C23A C19A C20A C21A -179.2(3) . . . . ?
C17A C16A C21A C20A -4.3(4) . . . . ?
C15A C16A C21A C20A 173.6(2) . . . . ?
C17A C16A C21A C8A 178.5(2) . . . . ?
C15A C16A C21A C8A -3.6(4) . . . . ?
C19A C20A C21A C16A 2.3(4) . . . . ?
C19A C20A C21A C8A 179.7(3) . . . . ?
C9A C8A C21A C16A -11.1(4) . . . . ?
C7A C8A C21A C16A -135.7(3) . . . . ?
C22A C8A C21A C16A 105.0(3) . . . . ?
C9A C8A C21A C20A 171.7(2) . . . . ?
C7A C8A C21A C20A 47.0(3) . . . . ?
C22A C8A C21A C20A -72.3(3) . . . . ?
C20A C19A C23A C261 63.8(11) . . . . ?
C18A C19A C23A C261 -116.5(11) . . . . ?
C20A C19A C23A C25A -112.6(5) . . . . ?
C18A C19A C23A C25A 67.0(5) . . . . ?
C20A C19A C23A C241 -67.5(9) . . . . ?
C18A C19A C23A C241 112.1(9) . . . . ?
C20A C19A C23A C26A 126.5(4) . . . . ?
C18A C19A C23A C26A -53.9(5) . . . . ?
C20A C19A C23A C24A 8.8(5) . . . . ?
C18A C19A C23A C24A -171.5(4) . . . . ?
C20A C19A C23A C251 -176.4(8) . . . . ?
C18A C19A C23A C251 3.2(8) . . . . ?
C6A C1A S1A O4A 158.2(5) . . . . ?
C2A C1A S1A O4A -23.3(6) . . . . ?
C6A C1A S1A O3A 33.3(3) . . . . ?
C2A C1A S1A O3A -148.2(3) . . . . ?
C6A C1A S1A O41 176.6(10) . . . . ?
C2A C1A S1A O41 -4.9(10) . . . . ?
C6A C1A S1A C7A -81.0(3) . . . . ?
C2A C1A S1A C7A 97.5(3) . . . . ?
C8A C7A S1A O4A -89.8(5) . . . . ?
C8A C7A S1A O3A 36.7(2) . . . . ?
C8A C7A S1A O41 -106.5(9) . . . . ?
C8A C7A S1A C1A 151.3(2) . . . . ?
C5A C4A N1A O1A -3.9(5) . . . . ?
C3A C4A N1A O1A 177.2(4) . . . . ?
C5A C4A N1A O2A 175.6(4) . . . . ?
C3A C4A N1A O2A -3.3(6) . . . . ?
C6B C1B C2B C32 -4(2) . . . . ?
S1B C1B C2B C32 180(2) . . . . ?
C6B C1B C2B C3B 3.1(15) . . . . ?
S1B C1B C2B C3B -173.2(15) . . . . ?
C11B C12B C13B C14B -1.0(12) . . . . ?
C5B C4B C3B C2B 7(3) . . . . ?
N1B C4B C3B C2B -171.0(18) . . . . ?
C1B C2B C3B C4B -7(3) . . . . ?
C3B C4B N1B O2B 3(2) . . . . ?
C5B C4B N1B O2B -175.7(12) . . . . ?
C3B C4B N1B O1B -165.6(18) . . . . ?
C5B C4B N1B O1B 15.9(19) . . . . ?
C1B C2B C32 C4B 7(4) . . . . ?
N12 C4B C32 C2B 174(2) . . . . ?
C5B C4B C32 C2B -7(4) . . . . ?
O1B O22 N12 C4B 165(5) . . . . ?
C5B C4B N12 O22 -161(3) . . . . ?
C32 C4B N12 O22 18(5) . . . . ?
C5B C4B N12 O1B 0(3) . . . . ?
C32 C4B N12 O1B 179(3) . . . . ?
C4B N12 O1B O22 -169(4) . . . . ?
N12 C4B C5B C6B -176.9(14) . . . . ?
C3B C4B C5B C6B -3.9(19) . . . . ?
C32 C4B C5B C6B 3.6(19) . . . . ?
N1B C4B C5B C6B 174.4(10) . . . . ?
C4B C5B C6B C1B -0.9(7) . . . . ?
C2B C1B C6B C5B 0.9(6) . . . . ?
S1B C1B C6B C5B 177.2(3) . . . . ?
S1B C7B C8B C21B -64.9(3) . . . . ?
S1B C7B C8B C9B 62.3(3) . . . . ?
S1B C7B C8B C22B 174.9(2) . . . . ?
C21B C8B C9B O5B 165.8(3) . . . . ?
C7B C8B C9B O5B 39.5(4) . . . . ?
C22B C8B C9B O5B -74.2(4) . . . . ?
C21B C8B C9B C10B -18.1(4) . . . . ?
C7B C8B C9B C10B -144.4(3) . . . . ?
C22B C8B C9B C10B 101.9(3) . . . . ?
O5B C9B C10B C15B -170.9(4) . . . . ?
C8B C9B C10B C15B 13.1(5) . . . . ?
O5B C9B C10B C11B 8.6(6) . . . . ?
C8B C9B C10B C11B -167.4(3) . . . . ?
C13B C12B C11B C10B 0.5(10) . . . . ?
C15B C10B C11B C12B -0.4(7) . . . . ?
C9B C10B C11B C12B -179.9(5) . . . . ?
C12B C13B C14B C15B 1.3(10) . . . . ?
C11B C10B C15B C14B 0.7(6) . . . . ?
C9B C10B C15B C14B -179.8(3) . . . . ?
C11B C10B C15B C16B -179.4(3) . . . . ?
C9B C10B C15B C16B 0.1(5) . . . . ?
C13B C14B C15B C10B -1.1(6) . . . . ?
C13B C14B C15B C16B 178.9(4) . . . . ?
C10B C15B C16B C17B 174.5(3) . . . . ?
C14B C15B C16B C17B -5.5(5) . . . . ?
C10B C15B C16B C21B -7.5(5) . . . . ?
C14B C15B C16B C21B 172.4(3) . . . . ?
C21B C16B C17B C18B -2.8(5) . . . . ?
C15B C16B C17B C18B 175.2(3) . . . . ?
C16B C17B C18B C19B 0.6(6) . . . . ?
C17B C18B C19B C20B 1.3(5) . . . . ?
C17B C18B C19B C23B -176.0(3) . . . . ?
C18B C19B C20B C21B -0.9(4) . . . . ?
C23B C19B C20B C21B 176.4(3) . . . . ?
C19B C20B C21B C16B -1.3(4) . . . . ?
C19B C20B C21B C8B -177.5(3) . . . . ?
C17B C16B C21B C20B 3.1(4) . . . . ?
C15B C16B C21B C20B -174.9(3) . . . . ?
C17B C16B C21B C8B 179.2(3) . . . . ?
C15B C16B C21B C8B 1.1(4) . . . . ?
C9B C8B C21B C20B -172.6(3) . . . . ?
C7B C8B C21B C20B -49.4(3) . . . . ?
C22B C8B C21B C20B 69.5(3) . . . . ?
C9B C8B C21B C16B 11.3(4) . . . . ?
C7B C8B C21B C16B 134.6(3) . . . . ?
C22B C8B C21B C16B -106.5(3) . . . . ?
C20B C19B C23B C262 19.9(8) . . . . ?
C18B C19B C23B C262 -163.0(7) . . . . ?
C20B C19B C23B C242 -173.8(7) . . . . ?
C18B C19B C23B C242 3.3(8) . . . . ?
C20B C19B C23B C25B -106.0(6) . . . . ?
C18B C19B C23B C25B 71.1(6) . . . . ?
C20B C19B C23B C26B 54.1(6) . . . . ?
C18B C19B C23B C26B -128.8(6) . . . . ?
C20B C19B C23B C24B 141.8(5) . . . . ?
C18B C19B C23B C24B -41.1(6) . . . . ?
C20B C19B C23B C252 -53.6(6) . . . . ?
C18B C19B C23B C252 123.5(6) . . . . ?
C2B C1B S1B O3B 132.5(3) . . . . ?
C6B C1B S1B O3B -43.9(3) . . . . ?
C2B C1B S1B O4B 3.7(3) . . . . ?
C6B C1B S1B O4B -172.7(3) . . . . ?
C2B C1B S1B C7B -113.6(3) . . . . ?
C6B C1B S1B C7B 70.0(3) . . . . ?
C8B C7B S1B O3B -139.2(2) . . . . ?
C8B C7B S1B O4B -8.9(3) . . . . ?
C8B C7B S1B C1B 107.4(2) . . . . ?
