#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:37:41 +0200 (Mon 06 de Sep de 2021) $
#$Revision: 268958 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/82/7158205.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_7158205
loop_
_publ_author_name
'Sandeep, K.'
'Siva Reddy, Alla'
'Kumara Swamy, K. C.'
_publ_section_title
;
 Palladium-catalysed cyclisation of ynamides and propargyl tethered
 iodosulfonamides with boronic acids leading to benzosultams.
;
_journal_issue                   31
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              6871
_journal_page_last               6882
_journal_paper_doi               10.1039/d1ob00925g
_journal_volume                  19
_journal_year                    2021
_chemical_formula_sum            'C46 H42 N2 O4 S2'
_chemical_formula_weight         750.94
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-05-08 deposited with the CCDC.	2021-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                83.860(2)
_cell_angle_beta                 80.349(2)
_cell_angle_gamma                74.882(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9875(2)
_cell_length_b                   14.1732(3)
_cell_length_c                   14.8341(3)
_cell_measurement_reflns_used    11221
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.4210
_cell_measurement_theta_min      1.9670
_cell_volume                     1994.06(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29120
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             792
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0029(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         7013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0685P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1546
_reflns_number_gt                4548
_reflns_number_total             7013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ob00925g2.cif
_cod_data_source_block           Compound3ba
_cod_depositor_comments
'Adding full bibliography for 7158201--7158205.cif.'
_cod_database_code               7158205
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.05605(6) 0.32339(5) 0.54407(5) 0.0593(2) Uani 1 1 d . . .
S1 S 0.83932(7) 0.20610(5) 0.94458(5) 0.0603(2) Uani 1 1 d . . .
O4 O -0.03260(17) 0.38707(13) 0.61022(14) 0.0804(6) Uani 1 1 d . . .
O2 O 0.8199(2) 0.13748(13) 0.88722(14) 0.0843(6) Uani 1 1 d . . .
N1 N 0.8395(2) 0.31032(14) 0.88653(14) 0.0567(6) Uani 1 1 d . . .
O3 O 0.0023(2) 0.32369(18) 0.46122(13) 0.1005(8) Uani 1 1 d . . .
N2 N 0.09980(19) 0.21136(14) 0.59141(15) 0.0604(6) Uani 1 1 d . . .
O1 O 0.74416(19) 0.22083(17) 1.02834(13) 0.0974(7) Uani 1 1 d . . .
C15 C 0.8545(3) 0.51614(17) 0.83294(18) 0.0514(6) Uani 1 1 d . . .
C24 C 0.2263(2) 0.33588(17) 0.52288(17) 0.0490(6) Uani 1 1 d . . .
C8 C 0.9760(2) 0.43345(17) 0.85062(16) 0.0504(6) Uani 1 1 d . . .
C1 C 1.0117(2) 0.18532(18) 0.96284(17) 0.0535(7) Uani 1 1 d . . .
C32 C 0.2288(2) 0.00799(17) 0.65978(17) 0.0501(6) Uani 1 1 d . . .
C30 C 0.2462(2) 0.17574(17) 0.59713(17) 0.0494(6) Uani 1 1 d . . .
C9 C 1.1148(3) 0.45708(18) 0.82685(17) 0.0524(6) Uani 1 1 d . . .
C7 C 0.9645(2) 0.34306(18) 0.88243(16) 0.0489(6) Uani 1 1 d . . .
C29 C 0.3185(2) 0.25142(16) 0.55213(17) 0.0487(6) Uani 1 1 d . . .
C6 C 1.0676(2) 0.26330(17) 0.92588(16) 0.0496(6) Uani 1 1 d . . .
C31 C 0.3032(2) 0.08689(17) 0.63494(16) 0.0508(6) Uani 1 1 d . . .
C33 C 0.1653(3) -0.02393(18) 0.59664(18) 0.0579(7) Uani 1 1 d . . .
H33 H 0.1688 0.0048 0.5372 0.070 Uiso 1 1 calc R . .
C39 C 0.4480(2) 0.06177(18) 0.65968(17) 0.0526(6) Uani 1 1 d . . .
C16 C 0.7335(3) 0.53857(18) 0.89789(18) 0.0602(7) Uani 1 1 d . . .
H16 H 0.7288 0.5018 0.9536 0.072 Uiso 1 1 calc R . .
C28 C 0.4614(2) 0.24692(18) 0.53101(18) 0.0583(7) Uani 1 1 d . . .
H28 H 0.5265 0.1901 0.5468 0.070 Uiso 1 1 calc R . .
C20 C 0.8590(3) 0.57481(18) 0.75268(18) 0.0580(7) Uani 1 1 d . . .
H20 H 0.9389 0.5627 0.7090 0.070 Uiso 1 1 calc R . .
C40 C 0.5483(3) -0.01800(18) 0.62456(18) 0.0606(7) Uani 1 1 d . . .
H40 H 0.5259 -0.0554 0.5841 0.073 Uiso 1 1 calc R . .
C18 C 0.6252(3) 0.67146(19) 0.79848(19) 0.0594(7) Uani 1 1 d . . .
C14 C 1.1440(3) 0.53084(18) 0.86859(18) 0.0605(7) Uani 1 1 d . . .
H14 H 1.0770 0.5648 0.9129 0.073 Uiso 1 1 calc R . .
C25 C 0.2687(3) 0.41622(18) 0.47744(18) 0.0619(7) Uani 1 1 d . . .
H25 H 0.2041 0.4720 0.4587 0.074 Uiso 1 1 calc R . .
C17 C 0.6216(3) 0.61469(19) 0.87977(19) 0.0644(7) Uani 1 1 d . . .
H17 H 0.5418 0.6281 0.9234 0.077 Uiso 1 1 calc R . .
C19 C 0.7464(3) 0.65112(18) 0.73655(18) 0.0624(7) Uani 1 1 d . . .
H19 H 0.7523 0.6901 0.6822 0.075 Uiso 1 1 calc R . .
C37 C 0.2242(3) -0.0393(2) 0.74607(19) 0.0650(8) Uani 1 1 d . . .
H37 H 0.2686 -0.0214 0.7895 0.078 Uiso 1 1 calc R . .
C35 C 0.0896(3) -0.14340(19) 0.7076(2) 0.0619(7) Uani 1 1 d . . .
C5 C 1.2049(3) 0.25713(19) 0.93861(18) 0.0610(7) Uani 1 1 d . . .
H5 H 1.2450 0.3090 0.9167 0.073 Uiso 1 1 calc R . .
C26 C 0.4104(3) 0.41009(19) 0.46114(18) 0.0639(7) Uani 1 1 d . . .
H26 H 0.4416 0.4636 0.4323 0.077 Uiso 1 1 calc R . .
C34 C 0.0965(3) -0.0984(2) 0.6211(2) 0.0646(7) Uani 1 1 d . . .
H34 H 0.0540 -0.1182 0.5777 0.078 Uiso 1 1 calc R . .
C27 C 0.5075(3) 0.32687(19) 0.48640(19) 0.0608(7) Uani 1 1 d . . .
C10 C 1.2152(3) 0.4100(2) 0.75973(19) 0.0688(8) Uani 1 1 d . . .
H10 H 1.1965 0.3617 0.7295 0.083 Uiso 1 1 calc R . .
C2 C 1.0852(3) 0.10437(19) 1.01063(19) 0.0687(8) Uani 1 1 d . . .
H2 H 1.0432 0.0545 1.0365 0.082 Uiso 1 1 calc R . .
C4 C 1.2829(3) 0.1756(2) 0.9832(2) 0.0646(8) Uani 1 1 d . . .
C3 C 1.2213(3) 0.0997(2) 1.0187(2) 0.0748(9) Uani 1 1 d . . .
H3 H 1.2734 0.0448 1.0486 0.090 Uiso 1 1 calc R . .
C22 C 0.7378(3) 0.34449(19) 0.82178(19) 0.0687(8) Uani 1 1 d . . .
H22A H 0.6571 0.3905 0.8501 0.103 Uiso 1 1 calc R . .
H22B H 0.7098 0.2896 0.8051 0.103 Uiso 1 1 calc R . .
H22C H 0.7801 0.3757 0.7679 0.103 Uiso 1 1 calc R . .
C36 C 0.1551(3) -0.1123(2) 0.7688(2) 0.0706(8) Uani 1 1 d . . .
H36 H 0.1525 -0.1419 0.8279 0.085 Uiso 1 1 calc R . .
C13 C 1.2714(3) 0.5543(2) 0.8450(2) 0.0733(8) Uani 1 1 d . . .
H13 H 1.2899 0.6035 0.8740 0.088 Uiso 1 1 calc R . .
C41 C 0.6812(3) -0.0428(2) 0.6488(2) 0.0762(9) Uani 1 1 d . . .
H41 H 0.7479 -0.0961 0.6240 0.091 Uiso 1 1 calc R . .
C44 C 0.4825(3) 0.1137(2) 0.7221(2) 0.0755(8) Uani 1 1 d . . .
H44 H 0.4154 0.1659 0.7485 0.091 Uiso 1 1 calc R . .
C12 C 1.3717(3) 0.5053(2) 0.7787(2) 0.0802(9) Uani 1 1 d . . .
H12 H 1.4576 0.5213 0.7629 0.096 Uiso 1 1 calc R . .
C21 C 0.5013(3) 0.7531(2) 0.7771(2) 0.0860(10) Uani 1 1 d . . .
H21A H 0.4243 0.7541 0.8257 0.129 Uiso 1 1 calc R . .
H21B H 0.4743 0.7426 0.7206 0.129 Uiso 1 1 calc R . .
H21C H 0.5265 0.8146 0.7715 0.129 Uiso 1 1 calc R . .
C38 C 0.0153(3) -0.2237(2) 0.7348(2) 0.0948(10) Uani 1 1 d . . .
H38A H -0.0365 -0.2285 0.6873 0.142 Uiso 1 1 calc R . .
H38B H -0.0479 -0.2092 0.7907 0.142 Uiso 1 1 calc R . .
H38C H 0.0829 -0.2847 0.7439 0.142 Uiso 1 1 calc R . .
C42 C 0.7151(3) 0.0104(3) 0.7088(2) 0.0884(10) Uani 1 1 d . . .
H42 H 0.8050 -0.0063 0.7247 0.106 Uiso 1 1 calc R . .
C11 C 1.3431(3) 0.4332(2) 0.7365(2) 0.0818(9) Uani 1 1 d . . .
H11 H 1.4101 0.3996 0.6920 0.098 Uiso 1 1 calc R . .
C46 C 0.6620(3) 0.3212(2) 0.4657(2) 0.0938(11) Uani 1 1 d . . .
H46A H 0.6759 0.3832 0.4387 0.141 Uiso 1 1 calc R . .
H46B H 0.7063 0.2713 0.4237 0.141 Uiso 1 1 calc R . .
H46C H 0.7024 0.3054 0.5214 0.141 Uiso 1 1 calc R . .
C43 C 0.6163(3) 0.0887(3) 0.7458(2) 0.0899(10) Uani 1 1 d . . .
H43 H 0.6392 0.1251 0.7869 0.108 Uiso 1 1 calc R . .
C23 C 1.4323(3) 0.1681(2) 0.9935(2) 0.0937(11) Uani 1 1 d . . .
H23A H 1.4575 0.2275 0.9685 0.141 Uiso 1 1 calc R . .
H23B H 1.4925 0.1138 0.9613 0.141 Uiso 1 1 calc R . .
H23C H 1.4426 0.1580 1.0572 0.141 Uiso 1 1 calc R . .
C45 C -0.0090(3) 0.1847(2) 0.6620(2) 0.1047(12) Uani 1 1 d . . .
H45A H -0.0205 0.1219 0.6510 0.157 Uiso 1 1 calc R . .
H45B H -0.0960 0.2331 0.6596 0.157 Uiso 1 1 calc R . .
H45C H 0.0186 0.1816 0.7214 0.157 Uiso 1 1 calc R . .
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
O3 S2 O4 115.63(13) . . ?
O3 S2 N2 110.68(13) . . ?
O4 S2 N2 109.69(11) . . ?
O3 S2 C24 111.37(12) . . ?
O4 S2 C24 113.38(12) . . ?
N2 S2 C24 94.01(11) . . ?
O2 S1 O1 116.11(14) . . ?
O2 S1 N1 110.04(11) . . ?
O1 S1 N1 110.47(13) . . ?
O2 S1 C1 112.72(12) . . ?
O1 S1 C1 111.60(12) . . ?
N1 S1 C1 93.66(11) . . ?
C7 N1 C22 124.5(2) . . ?
C7 N1 S1 115.11(15) . . ?
C22 N1 S1 117.33(16) . . ?
C30 N2 C45 122.4(2) . . ?
C30 N2 S2 114.14(16) . . ?
C45 N2 S2 114.65(16) . . ?
C20 C15 C16 117.8(2) . . ?
C20 C15 C8 120.8(2) . . ?
C16 C15 C8 121.4(2) . . ?
C29 C24 C25 123.5(2) . . ?
C29 C24 S2 110.86(19) . . ?
C25 C24 S2 125.53(19) . . ?
C7 C8 C9 121.5(2) . . ?
C7 C8 C15 123.8(2) . . ?
C9 C8 C15 114.6(2) . . ?
C2 C1 C6 123.2(2) . . ?
C2 C1 S1 125.8(2) . . ?
C6 C1 S1 110.92(18) . . ?
C37 C32 C33 117.2(2) . . ?
C37 C32 C31 121.1(2) . . ?
C33 C32 C31 121.6(2) . . ?
C31 C30 N2 123.6(2) . . ?
C31 C30 C29 128.2(2) . . ?
N2 C30 C29 108.2(2) . . ?
C10 C9 C14 118.1(2) . . ?
C10 C9 C8 121.2(2) . . ?
C14 C9 C8 120.6(2) . . ?
C8 C7 N1 123.6(2) . . ?
C8 C7 C6 128.6(2) . . ?
N1 C7 C6 107.6(2) . . ?
C24 C29 C28 117.3(2) . . ?
C24 C29 C30 112.7(2) . . ?
C28 C29 C30 129.9(2) . . ?
C1 C6 C5 116.6(2) . . ?
C1 C6 C7 112.4(2) . . ?
C5 C6 C7 130.9(2) . . ?
C30 C31 C32 124.2(2) . . ?
C30 C31 C39 121.5(2) . . ?
C32 C31 C39 114.2(2) . . ?
C32 C33 C34 120.8(3) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C44 C39 C40 118.4(2) . . ?
C44 C39 C31 121.0(2) . . ?
C40 C39 C31 120.6(2) . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C27 C28 C29 120.6(2) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C19 C20 C15 120.6(2) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
C41 C40 C39 120.8(3) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C19 C18 C17 117.6(2) . . ?
C19 C18 C21 120.7(3) . . ?
C17 C18 C21 121.7(3) . . ?
C13 C14 C9 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C26 C25 C24 117.3(2) . . ?
C26 C25 H25 121.4 . . ?
C24 C25 H25 121.4 . . ?
C16 C17 C18 121.5(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C20 C19 C18 121.9(2) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C36 C37 C32 120.9(3) . . ?
C36 C37 H37 119.5 . . ?
C32 C37 H37 119.5 . . ?
C34 C35 C36 117.0(3) . . ?
C34 C35 C38 122.0(3) . . ?
C36 C35 C38 121.0(3) . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C25 C26 C27 121.9(3) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C35 C34 C33 121.6(3) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C26 C27 C28 119.4(2) . . ?
C26 C27 C46 120.8(3) . . ?
C28 C27 C46 119.8(2) . . ?
C9 C10 C11 121.2(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 C23 121.2(3) . . ?
C3 C4 C23 119.7(3) . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C35 C36 C37 122.5(3) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 H36 118.8 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C42 C41 C40 120.3(3) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C39 C44 C43 120.5(3) . . ?
C39 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C11 C12 C13 119.1(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C42 C43 119.8(3) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C27 C46 H46A 109.5 . . ?
C27 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C27 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C43 C44 120.2(3) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C4 C23 H23A 109.5 . . ?
C4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C45 H45A 109.5 . . ?
N2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
S2 O3 1.4206(18) . ?
S2 O4 1.4292(17) . ?
S2 N2 1.645(2) . ?
S2 C24 1.728(2) . ?
S1 O2 1.4275(18) . ?
S1 O1 1.4307(19) . ?
S1 N1 1.629(2) . ?
S1 C1 1.732(2) . ?
N1 C7 1.431(3) . ?
N1 C22 1.470(3) . ?
N2 C30 1.431(3) . ?
N2 C45 1.473(3) . ?
C15 C20 1.379(3) . ?
C15 C16 1.401(3) . ?
C15 C8 1.488(3) . ?
C24 C29 1.384(3) . ?
C24 C25 1.386(3) . ?
C8 C7 1.344(3) . ?
C8 C9 1.487(3) . ?
C1 C2 1.385(3) . ?
C1 C6 1.387(3) . ?
C32 C37 1.379(3) . ?
C32 C33 1.387(3) . ?
C32 C31 1.481(3) . ?
C30 C31 1.344(3) . ?
C30 C29 1.485(3) . ?
C9 C10 1.379(3) . ?
C9 C14 1.386(3) . ?
C7 C6 1.488(3) . ?
C29 C28 1.395(3) . ?
C6 C5 1.394(3) . ?
C31 C39 1.495(3) . ?
C33 C34 1.390(3) . ?
C33 H33 0.9300 . ?
C39 C44 1.379(3) . ?
C39 C40 1.383(3) . ?
C16 C17 1.377(3) . ?
C16 H16 0.9300 . ?
C28 C27 1.394(3) . ?
C28 H28 0.9300 . ?
C20 C19 1.376(3) . ?
C20 H20 0.9300 . ?
C40 C41 1.380(3) . ?
C40 H40 0.9300 . ?
C18 C19 1.376(3) . ?
C18 C17 1.377(3) . ?
C18 C21 1.509(3) . ?
C14 C13 1.377(3) . ?
C14 H14 0.9300 . ?
C25 C26 1.376(3) . ?
C25 H25 0.9300 . ?
C17 H17 0.9300 . ?
C19 H19 0.9300 . ?
C37 C36 1.372(3) . ?
C37 H37 0.9300 . ?
C35 C34 1.369(3) . ?
C35 C36 1.371(3) . ?
C35 C38 1.500(4) . ?
C5 C4 1.385(3) . ?
C5 H5 0.9300 . ?
C26 C27 1.379(3) . ?
C26 H26 0.9300 . ?
C34 H34 0.9300 . ?
C27 C46 1.505(3) . ?
C10 C11 1.380(3) . ?
C10 H10 0.9300 . ?
C2 C3 1.368(3) . ?
C2 H2 0.9300 . ?
C4 C3 1.389(4) . ?
C4 C23 1.500(3) . ?
C3 H3 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C36 H36 0.9300 . ?
C13 C12 1.381(4) . ?
C13 H13 0.9300 . ?
C41 C42 1.362(4) . ?
C41 H41 0.9300 . ?
C44 C43 1.386(4) . ?
C44 H44 0.9300 . ?
C12 C11 1.367(4) . ?
C12 H12 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C42 C43 1.372(4) . ?
C42 H42 0.9300 . ?
C11 H11 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C43 H43 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
