#------------------------------------------------------------------------------
#$Date: 2017-02-17 08:57:54 +0200 (Fri, 17 Feb 2017) $
#$Revision: 192220 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/91/7119128.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_7119128
loop_
_publ_author_name
'Hongxu Liu'
'Yanyan Yang'
'Jie Wu'
'Xiao-Na Wang'
'Junbiao Chang'
_publ_section_title
;
 Regioselective synthesis of 3,4-disubstituted isocoumarins through the
 Pd-catalyzed annulation of 2-iodoaromatic acids with ynamides
;
_journal_name_full               Chem.Commun.
_journal_page_first              6801
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C24 H21 N O4 S'
_chemical_formula_weight         419.48
_chemical_name_systematic
N-benzyl-4-methyl-N-(4-methyl-1-oxo-1H-isochromen-3-yl)benzenesulfonamide
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-02-20 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.6900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.2840(3)
_cell_length_b                   26.1213(7)
_cell_length_c                   15.8601(4)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      68.5518
_cell_measurement_theta_min      3.3198
_cell_volume                     4156.4(2)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29434
_diffrn_reflns_theta_full        68.55
_diffrn_reflns_theta_max         68.55
_diffrn_reflns_theta_min         3.32
_diffrn_standards_number         29434
_exptl_absorpt_coefficient_mu    1.642
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_correction_T_min  0.9624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane/ethyl acetate'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         7605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0485P)²+1.4505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                6658
_reflns_number_total             7605
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc01565d2.cif
_cod_data_source_block           a-auto
_cod_database_code               7119128
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.90570(4) 0.581034(14) 0.80649(2) 0.02480(10) Uani 1 1 d . . .
S2 S 0.33676(4) 0.318453(13) 0.96265(2) 0.02356(9) Uani 1 1 d . . .
O1 O 0.88945(11) 0.64648(4) 0.62757(7) 0.0324(3) Uani 1 1 d . . .
O2 O 0.99125(15) 0.69514(6) 0.54862(10) 0.0566(4) Uani 1 1 d . . .
O3 O 0.83747(12) 0.57507(5) 0.87539(7) 0.0361(3) Uani 1 1 d . . .
O4 O 0.96706(11) 0.53798(4) 0.77521(7) 0.0303(2) Uani 1 1 d . . .
O5 O 0.27002(11) 0.30961(4) 1.03166(7) 0.0335(3) Uani 1 1 d . . .
O6 O 0.43979(13) 0.46987(4) 0.76993(8) 0.0406(3) Uani 1 1 d . . .
O7 O 0.32872(10) 0.40806(4) 0.81728(6) 0.0252(2) Uani 1 1 d . . .
O8 O 0.38795(11) 0.27603(4) 0.92281(7) 0.0308(2) Uani 1 1 d . . .
N1 N 0.79114(12) 0.60204(5) 0.72232(8) 0.0246(3) Uani 1 1 d . . .
N2 N 0.22540(12) 0.34707(5) 0.88441(8) 0.0232(3) Uani 1 1 d . . .
C1 C 0.9736(2) 0.57604(11) 0.36431(12) 0.0620(7) Uani 1 1 d . . .
H1 H 1.0108 0.5792 0.3148 0.074 Uiso 1 1 calc R . .
C2 C 0.98487(19) 0.61598(10) 0.42254(13) 0.0523(6) Uani 1 1 d . . .
H9 H 1.0306 0.6464 0.4135 0.063 Uiso 1 1 calc R . .
C3 C 0.92839(16) 0.61138(7) 0.49520(11) 0.0363(4) Uani 1 1 d . . .
C4 C 0.86231(15) 0.56639(7) 0.50857(10) 0.0316(4) Uani 1 1 d . . .
C5 C 0.80755(15) 0.56195(6) 0.58621(10) 0.0275(3) Uani 1 1 d . . .
C6 C 0.82700(14) 0.60097(6) 0.64135(9) 0.0243(3) Uani 1 1 d . . .
C7 C 1.02537(15) 0.62985(6) 0.83495(9) 0.0248(3) Uani 1 1 d . . .
C8 C 1.13865(16) 0.62909(6) 0.80083(10) 0.0303(3) Uani 1 1 d . . .
H5 H 1.1525 0.6021 0.7636 0.036 Uiso 1 1 calc R . .
C9 C 1.23143(16) 0.66823(7) 0.82178(10) 0.0336(4) Uani 1 1 d . . .
H21 H 1.3085 0.6681 0.7980 0.040 Uiso 1 1 calc R . .
C10 C 1.21343(16) 0.70771(6) 0.87699(10) 0.0315(3) Uani 1 1 d . . .
C11 C 1.31657(19) 0.74918(7) 0.90154(12) 0.0449(4) Uani 1 1 d . . .
H3 H 1.3595 0.7460 0.9629 0.067 Uiso 1 1 calc R . .
H4 H 1.2735 0.7827 0.8910 0.067 Uiso 1 1 calc R . .
H2 H 1.3838 0.7458 0.8667 0.067 Uiso 1 1 calc R . .
C12 C 0.73386(17) 0.51467(6) 0.60114(11) 0.0342(4) Uani 1 1 d . . .
H8 H 0.6986 0.5190 0.6533 0.051 Uiso 1 1 calc R . .
H6 H 0.7946 0.4853 0.6085 0.051 Uiso 1 1 calc R . .
H7 H 0.6600 0.5087 0.5514 0.051 Uiso 1 1 calc R . .
C13 C 0.9085(2) 0.53160(10) 0.37793(12) 0.0557(6) Uani 1 1 d . . .
H11 H 0.9018 0.5042 0.3378 0.067 Uiso 1 1 calc R . .
C14 C 0.85342(18) 0.52657(8) 0.44845(11) 0.0430(4) Uani 1 1 d . . .
H10 H 0.8087 0.4958 0.4568 0.052 Uiso 1 1 calc R . .
C15 C 0.93997(17) 0.65437(7) 0.55533(11) 0.0373(4) Uani 1 1 d . . .
C16 C 0.70249(15) 0.64437(6) 0.73728(11) 0.0302(3) Uani 1 1 d . . .
H12 H 0.7295 0.6764 0.7125 0.036 Uiso 1 1 calc R . .
H13 H 0.7126 0.6496 0.8002 0.036 Uiso 1 1 calc R . .
C17 C 0.55814(15) 0.63320(6) 0.69688(9) 0.0245(3) Uani 1 1 d . . .
C18 C 0.50304(15) 0.58548(6) 0.70585(10) 0.0276(3) Uani 1 1 d . . .
H14 H 0.5565 0.5595 0.7382 0.033 Uiso 1 1 calc R . .
C19 C 0.37115(16) 0.57554(7) 0.66820(11) 0.0343(4) Uani 1 1 d . . .
H18 H 0.3347 0.5427 0.6742 0.041 Uiso 1 1 calc R . .
C20 C 0.29207(17) 0.61321(8) 0.62193(11) 0.0391(4) Uani 1 1 d . . .
H15 H 0.2020 0.6060 0.5950 0.047 Uiso 1 1 calc R . .
C21 C 0.34402(18) 0.66128(7) 0.61478(11) 0.0390(4) Uani 1 1 d . . .
H16 H 0.2889 0.6875 0.5845 0.047 Uiso 1 1 calc R . .
C22 C 0.47712(17) 0.67140(6) 0.65190(10) 0.0318(4) Uani 1 1 d . . .
H17 H 0.5128 0.7045 0.6465 0.038 Uiso 1 1 calc R . .
C23 C 1.00489(16) 0.66904(6) 0.89003(10) 0.0287(3) Uani 1 1 d . . .
H19 H 0.9273 0.6693 0.9133 0.034 Uiso 1 1 calc R . .
C24 C 1.09894(17) 0.70756(6) 0.91056(10) 0.0322(4) Uani 1 1 d . . .
H20 H 1.0853 0.7344 0.9482 0.039 Uiso 1 1 calc R . .
C25 C 0.7584(2) 0.48193(8) 1.05025(15) 0.0542(5) Uani 1 1 d . . .
H24 H 0.7250 0.5116 1.0140 0.081 Uiso 1 1 calc R . .
H25 H 0.8420 0.4701 1.0369 0.081 Uiso 1 1 calc R . .
H22 H 0.7741 0.4918 1.1113 0.081 Uiso 1 1 calc R . .
C26 C 0.65668(17) 0.43946(6) 1.03262(11) 0.0353(4) Uani 1 1 d . . .
C27 C 0.67250(16) 0.39859(7) 0.97938(10) 0.0348(4) Uani 1 1 d . . .
H29 H 0.7499 0.3969 0.9560 0.042 Uiso 1 1 calc R . .
C28 C 0.57755(16) 0.36048(6) 0.95993(10) 0.0292(3) Uani 1 1 d . . .
H28 H 0.5885 0.3331 0.9228 0.035 Uiso 1 1 calc R . .
C29 C 0.46570(15) 0.36288(6) 0.99558(9) 0.0237(3) Uani 1 1 d . . .
C30 C 0.27175(14) 0.35960(5) 0.80955(9) 0.0223(3) Uani 1 1 d . . .
C31 C 0.26712(15) 0.32954(5) 0.74065(9) 0.0239(3) Uani 1 1 d . . .
C32 C 0.33299(15) 0.34728(5) 0.67365(9) 0.0234(3) Uani 1 1 d . . .
C33 C 0.39447(15) 0.39562(5) 0.68178(9) 0.0238(3) Uani 1 1 d . . .
C34 C 0.45987(15) 0.41359(6) 0.61918(10) 0.0290(3) Uani 1 1 d . . .
H38 H 0.4996 0.4466 0.6251 0.035 Uiso 1 1 calc R . .
C35 C 0.46676(17) 0.38348(7) 0.54886(10) 0.0337(4) Uani 1 1 d . . .
H23 H 0.5119 0.3955 0.5065 0.040 Uiso 1 1 calc R . .
C36 C 0.54464(18) 0.44053(6) 1.06825(11) 0.0358(4) Uani 1 1 d . . .
H26 H 0.5336 0.4679 1.1055 0.043 Uiso 1 1 calc R . .
C37 C 0.44923(16) 0.40260(6) 1.05053(10) 0.0297(3) Uani 1 1 d . . .
H27 H 0.3734 0.4036 1.0755 0.036 Uiso 1 1 calc R . .
C38 C 0.12659(15) 0.38249(6) 0.90885(10) 0.0273(3) Uani 1 1 d . . .
H31 H 0.1467 0.4180 0.8942 0.033 Uiso 1 1 calc R . .
H30 H 0.1335 0.3807 0.9720 0.033 Uiso 1 1 calc R . .
C39 C -0.01311(15) 0.36884(6) 0.86234(9) 0.0257(3) Uani 1 1 d . . .
C40 C -0.10080(17) 0.40720(7) 0.82473(10) 0.0337(4) Uani 1 1 d . . .
H36 H -0.0725 0.4419 0.8284 0.040 Uiso 1 1 calc R . .
C41 C -0.22997(18) 0.39478(8) 0.78180(12) 0.0445(5) Uani 1 1 d . . .
H32 H -0.2895 0.4211 0.7564 0.053 Uiso 1 1 calc R . .
C42 C -0.27181(18) 0.34504(9) 0.77591(12) 0.0475(5) Uani 1 1 d . . .
H33 H -0.3595 0.3368 0.7453 0.057 Uiso 1 1 calc R . .
C43 C -0.18616(18) 0.30653(8) 0.81463(12) 0.0434(4) Uani 1 1 d . . .
H34 H -0.2159 0.2720 0.8116 0.052 Uiso 1 1 calc R . .
C44 C -0.05730(17) 0.31838(6) 0.85776(11) 0.0332(4) Uani 1 1 d . . .
H35 H 0.0010 0.2919 0.8843 0.040 Uiso 1 1 calc R . .
C45 C 0.34056(16) 0.31749(6) 0.60117(10) 0.0296(3) Uani 1 1 d . . .
H37 H 0.2996 0.2847 0.5939 0.035 Uiso 1 1 calc R . .
C46 C 0.40705(17) 0.33543(7) 0.54049(10) 0.0341(4) Uani 1 1 d . . .
H39 H 0.4121 0.3146 0.4922 0.041 Uiso 1 1 calc R . .
C47 C 0.39147(15) 0.42789(6) 0.75637(9) 0.0263(3) Uani 1 1 d . . .
C48 C 0.19795(19) 0.27867(6) 0.73108(11) 0.0367(4) Uani 1 1 d . . .
H41 H 0.1623 0.2718 0.7824 0.055 Uiso 1 1 calc R . .
H40 H 0.2616 0.2518 0.7248 0.055 Uiso 1 1 calc R . .
H42 H 0.1247 0.2792 0.6798 0.055 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
O4 S1 O3 120.46(7) . .
O4 S1 N1 105.60(6) . .
O3 S1 N1 105.57(7) . .
O4 S1 C7 108.76(7) . .
O3 S1 C7 108.38(7) . .
N1 S1 C7 107.34(7) . .
O8 S2 O5 119.77(7) . .
O8 S2 N2 106.10(6) . .
O5 S2 N2 105.93(6) . .
O8 S2 C29 108.45(7) . .
O5 S2 C29 109.70(7) . .
N2 S2 C29 106.00(6) . .
C15 O1 C6 122.11(13) . .
C47 O7 C30 122.35(11) . .
C6 N1 C16 116.88(12) . .
C6 N1 S1 116.23(10) . .
C16 N1 S1 117.88(10) . .
C30 N2 C38 116.82(12) . .
C30 N2 S2 115.20(9) . .
C38 N2 S2 118.78(10) . .
C2 C1 C13 120.17(18) . .
C2 C1 H1 119.9 . .
C13 C1 H1 119.9 . .
C1 C2 C3 119.7(2) . .
C1 C2 H9 120.2 . .
C3 C2 H9 120.2 . .
C4 C3 C2 119.94(19) . .
C4 C3 C15 121.34(15) . .
C2 C3 C15 118.72(18) . .
C3 C4 C14 118.86(16) . .
C3 C4 C5 118.90(15) . .
C14 C4 C5 122.22(16) . .
C6 C5 C4 117.49(15) . .
C6 C5 C12 122.52(14) . .
C4 C5 C12 119.98(14) . .
C5 C6 O1 124.05(14) . .
C5 C6 N1 125.57(14) . .
O1 C6 N1 110.36(12) . .
C8 C7 C23 120.73(14) . .
C8 C7 S1 119.26(12) . .
C23 C7 S1 120.00(12) . .
C7 C8 C9 119.18(15) . .
C7 C8 H5 120.4 . .
C9 C8 H5 120.4 . .
C8 C9 C10 121.14(15) . .
C8 C9 H21 119.4 . .
C10 C9 H21 119.4 . .
C9 C10 C24 118.57(15) . .
C9 C10 C11 120.82(16) . .
C24 C10 C11 120.60(16) . .
C10 C11 H3 109.5 . .
C10 C11 H4 109.5 . .
H3 C11 H4 109.5 . .
C10 C11 H2 109.5 . .
H3 C11 H2 109.5 . .
H4 C11 H2 109.5 . .
C5 C12 H8 109.5 . .
C5 C12 H6 109.5 . .
H8 C12 H6 109.5 . .
C5 C12 H7 109.5 . .
H8 C12 H7 109.5 . .
H6 C12 H7 109.5 . .
C14 C13 C1 120.8(2) . .
C14 C13 H11 119.6 . .
C1 C13 H11 119.6 . .
C13 C14 C4 120.6(2) . .
C13 C14 H10 119.7 . .
C4 C14 H10 119.7 . .
O2 C15 O1 117.38(18) . .
O2 C15 C3 126.65(17) . .
O1 C15 C3 115.95(15) . .
N1 C16 C17 111.65(12) . .
N1 C16 H12 109.3 . .
C17 C16 H12 109.3 . .
N1 C16 H13 109.3 . .
C17 C16 H13 109.3 . .
H12 C16 H13 108.0 . .
C18 C17 C22 118.94(14) . .
C18 C17 C16 120.98(14) . .
C22 C17 C16 120.05(14) . .
C19 C18 C17 120.55(15) . .
C19 C18 H14 119.7 . .
C17 C18 H14 119.7 . .
C20 C19 C18 120.24(16) . .
C20 C19 H18 119.9 . .
C18 C19 H18 119.9 . .
C19 C20 C21 119.94(16) . .
C19 C20 H15 120.0 . .
C21 C20 H15 120.0 . .
C20 C21 C22 120.06(16) . .
C20 C21 H16 120.0 . .
C22 C21 H16 120.0 . .
C21 C22 C17 120.22(15) . .
C21 C22 H17 119.9 . .
C17 C22 H17 119.9 . .
C24 C23 C7 119.22(14) . .
C24 C23 H19 120.4 . .
C7 C23 H19 120.4 . .
C23 C24 C10 121.15(15) . .
C23 C24 H20 119.4 . .
C10 C24 H20 119.4 . .
C26 C25 H24 109.5 . .
C26 C25 H25 109.5 . .
H24 C25 H25 109.5 . .
C26 C25 H22 109.5 . .
H24 C25 H22 109.5 . .
H25 C25 H22 109.5 . .
C36 C26 C27 118.65(15) . .
C36 C26 C25 120.83(17) . .
C27 C26 C25 120.51(17) . .
C28 C27 C26 121.13(15) . .
C28 C27 H29 119.4 . .
C26 C27 H29 119.4 . .
C27 C28 C29 118.97(15) . .
C27 C28 H28 120.5 . .
C29 C28 H28 120.5 . .
C37 C29 C28 120.98(14) . .
C37 C29 S2 119.53(12) . .
C28 C29 S2 119.23(12) . .
C31 C30 O7 123.07(13) . .
C31 C30 N2 126.36(13) . .
O7 C30 N2 110.54(11) . .
C30 C31 C32 118.07(13) . .
C30 C31 C48 122.27(14) . .
C32 C31 C48 119.66(13) . .
C45 C32 C33 117.92(14) . .
C45 C32 C31 122.64(14) . .
C33 C32 C31 119.42(13) . .
C34 C33 C32 120.93(14) . .
C34 C33 C47 118.77(14) . .
C32 C33 C47 120.30(13) . .
C35 C34 C33 120.08(15) . .
C35 C34 H38 120.0 . .
C33 C34 H38 120.0 . .
C34 C35 C46 119.46(15) . .
C34 C35 H23 120.3 . .
C46 C35 H23 120.3 . .
C37 C36 C26 121.24(15) . .
C37 C36 H26 119.4 . .
C26 C36 H26 119.4 . .
C36 C37 C29 119.02(15) . .
C36 C37 H27 120.5 . .
C29 C37 H27 120.5 . .
N2 C38 C39 110.96(12) . .
N2 C38 H31 109.4 . .
C39 C38 H31 109.4 . .
N2 C38 H30 109.4 . .
C39 C38 H30 109.4 . .
H31 C38 H30 108.0 . .
C44 C39 C40 119.11(15) . .
C44 C39 C38 121.02(14) . .
C40 C39 C38 119.86(14) . .
C41 C40 C39 120.05(17) . .
C41 C40 H36 120.0 . .
C39 C40 H36 120.0 . .
C42 C41 C40 120.54(17) . .
C42 C41 H32 119.7 . .
C40 C41 H32 119.7 . .
C41 C42 C43 119.96(17) . .
C41 C42 H33 120.0 . .
C43 C42 H33 120.0 . .
C44 C43 C42 120.10(18) . .
C44 C43 H34 120.0 . .
C42 C43 H34 120.0 . .
C43 C44 C39 120.22(16) . .
C43 C44 H35 119.9 . .
C39 C44 H35 119.9 . .
C46 C45 C32 120.53(15) . .
C46 C45 H37 119.7 . .
C32 C45 H37 119.7 . .
C45 C46 C35 121.07(15) . .
C45 C46 H39 119.5 . .
C35 C46 H39 119.5 . .
O6 C47 O7 117.17(13) . .
O6 C47 C33 126.16(14) . .
O7 C47 C33 116.67(12) . .
C31 C48 H41 109.5 . .
C31 C48 H40 109.5 . .
H41 C48 H40 109.5 . .
C31 C48 H42 109.5 . .
H41 C48 H42 109.5 . .
H40 C48 H42 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O4 1.4307(11) .
S1 O3 1.4310(11) .
S1 N1 1.6674(13) .
S1 C7 1.7608(15) .
S2 O8 1.4320(11) .
S2 O5 1.4327(11) .
S2 N2 1.6690(12) .
S2 C29 1.7531(15) .
O1 C15 1.374(2) .
O1 C6 1.3910(18) .
O2 C15 1.203(2) .
O6 C47 1.2035(19) .
O7 C47 1.3754(18) .
O7 C30 1.3890(17) .
N1 C6 1.4120(19) .
N1 C16 1.4852(18) .
N2 C30 1.4118(18) .
N2 C38 1.4872(18) .
C1 C2 1.381(3) .
C1 C13 1.381(4) .
C1 H1 0.9500 .
C2 C3 1.405(2) .
C2 H9 0.9500 .
C3 C4 1.397(3) .
C3 C15 1.461(3) .
C4 C14 1.400(2) .
C4 C5 1.467(2) .
C5 C6 1.329(2) .
C5 C12 1.495(2) .
C7 C8 1.388(2) .
C7 C23 1.391(2) .
C8 C9 1.388(2) .
C8 H5 0.9500 .
C9 C10 1.391(2) .
C9 H21 0.9500 .
C10 C24 1.395(2) .
C10 C11 1.506(2) .
C11 H3 0.9800 .
C11 H4 0.9800 .
C11 H2 0.9800 .
C12 H8 0.9800 .
C12 H6 0.9800 .
C12 H7 0.9800 .
C13 C14 1.366(3) .
C13 H11 0.9500 .
C14 H10 0.9500 .
C16 C17 1.510(2) .
C16 H12 0.9900 .
C16 H13 0.9900 .
C17 C18 1.389(2) .
C17 C22 1.392(2) .
C18 C19 1.381(2) .
C18 H14 0.9500 .
C19 C20 1.381(2) .
C19 H18 0.9500 .
C20 C21 1.379(3) .
C20 H15 0.9500 .
C21 C22 1.391(3) .
C21 H16 0.9500 .
C22 H17 0.9500 .
C23 C24 1.384(2) .
C23 H19 0.9500 .
C24 H20 0.9500 .
C25 C26 1.508(2) .
C25 H24 0.9800 .
C25 H25 0.9800 .
C25 H22 0.9800 .
C26 C36 1.391(3) .
C26 C27 1.393(2) .
C27 C28 1.381(2) .
C27 H29 0.9500 .
C28 C29 1.390(2) .
C28 H28 0.9500 .
C29 C37 1.389(2) .
C30 C31 1.338(2) .
C31 C32 1.456(2) .
C31 C48 1.499(2) .
C32 C45 1.405(2) .
C32 C33 1.405(2) .
C33 C34 1.397(2) .
C33 C47 1.459(2) .
C34 C35 1.379(2) .
C34 H38 0.9500 .
C35 C46 1.391(3) .
C35 H23 0.9500 .
C36 C37 1.379(2) .
C36 H26 0.9500 .
C37 H27 0.9500 .
C38 C39 1.507(2) .
C38 H31 0.9900 .
C38 H30 0.9900 .
C39 C44 1.391(2) .
C39 C40 1.392(2) .
C40 C41 1.391(3) .
C40 H36 0.9500 .
C41 C42 1.365(3) .
C41 H32 0.9500 .
C42 C43 1.388(3) .
C42 H33 0.9500 .
C43 C44 1.386(2) .
C43 H34 0.9500 .
C44 H35 0.9500 .
C45 C46 1.379(2) .
C45 H37 0.9500 .
C46 H39 0.9500 .
C48 H41 0.9800 .
C48 H40 0.9800 .
C48 H42 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C38 H30 O3 0.99 2.64 3.5382(19) 151.1 3_667
C37 H27 O3 0.95 2.52 3.455(2) 167.3 3_667
C23 H19 O5 0.95 2.44 3.3748(19) 167.4 3_667
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
O4 S1 N1 C6 -38.85(12) . . . .
O3 S1 N1 C6 -167.48(11) . . . .
C7 S1 N1 C6 77.05(12) . . . .
O4 S1 N1 C16 174.97(11) . . . .
O3 S1 N1 C16 46.34(12) . . . .
C7 S1 N1 C16 -69.13(12) . . . .
O8 S2 N2 C30 -52.06(11) . . . .
O5 S2 N2 C30 179.64(10) . . . .
C29 S2 N2 C30 63.12(11) . . . .
O8 S2 N2 C38 162.11(10) . . . .
O5 S2 N2 C38 33.81(12) . . . .
C29 S2 N2 C38 -82.71(11) . . . .
C13 C1 C2 C3 -0.7(3) . . . .
C1 C2 C3 C4 0.6(3) . . . .
C1 C2 C3 C15 -179.19(16) . . . .
C2 C3 C4 C14 -0.2(2) . . . .
C15 C3 C4 C14 179.53(15) . . . .
C2 C3 C4 C5 178.26(14) . . . .
C15 C3 C4 C5 -2.0(2) . . . .
C3 C4 C5 C6 -1.7(2) . . . .
C14 C4 C5 C6 176.74(15) . . . .
C3 C4 C5 C12 178.70(14) . . . .
C14 C4 C5 C12 -2.9(2) . . . .
C4 C5 C6 O1 3.6(2) . . . .
C12 C5 C6 O1 -176.81(14) . . . .
C4 C5 C6 N1 -174.74(13) . . . .
C12 C5 C6 N1 4.9(2) . . . .
C15 O1 C6 C5 -1.7(2) . . . .
C15 O1 C6 N1 176.86(13) . . . .
C16 N1 C6 C5 -123.86(16) . . . .
S1 N1 C6 C5 89.62(17) . . . .
C16 N1 C6 O1 57.63(16) . . . .
S1 N1 C6 O1 -88.90(13) . . . .
O4 S1 C7 C8 20.17(14) . . . .
O3 S1 C7 C8 152.78(12) . . . .
N1 S1 C7 C8 -93.63(13) . . . .
O4 S1 C7 C23 -160.79(12) . . . .
O3 S1 C7 C23 -28.18(15) . . . .
N1 S1 C7 C23 85.41(13) . . . .
C23 C7 C8 C9 -0.5(2) . . . .
S1 C7 C8 C9 178.56(12) . . . .
C7 C8 C9 C10 0.7(2) . . . .
C8 C9 C10 C24 -0.6(2) . . . .
C8 C9 C10 C11 178.13(15) . . . .
C2 C1 C13 C14 0.5(3) . . . .
C1 C13 C14 C4 -0.2(3) . . . .
C3 C4 C14 C13 0.0(2) . . . .
C5 C4 C14 C13 -178.39(16) . . . .
C6 O1 C15 O2 179.36(15) . . . .
C6 O1 C15 C3 -2.1(2) . . . .
C4 C3 C15 O2 -177.78(17) . . . .
C2 C3 C15 O2 2.0(3) . . . .
C4 C3 C15 O1 3.8(2) . . . .
C2 C3 C15 O1 -176.44(14) . . . .
C6 N1 C16 C17 81.14(16) . . . .
S1 N1 C16 C17 -132.90(12) . . . .
N1 C16 C17 C18 45.04(19) . . . .
N1 C16 C17 C22 -136.80(14) . . . .
C22 C17 C18 C19 2.2(2) . . . .
C16 C17 C18 C19 -179.59(14) . . . .
C17 C18 C19 C20 -0.7(2) . . . .
C18 C19 C20 C21 -1.4(3) . . . .
C19 C20 C21 C22 2.0(3) . . . .
C20 C21 C22 C17 -0.4(2) . . . .
C18 C17 C22 C21 -1.6(2) . . . .
C16 C17 C22 C21 -179.84(14) . . . .
C8 C7 C23 C24 0.1(2) . . . .
S1 C7 C23 C24 -178.93(12) . . . .
C7 C23 C24 C10 0.0(2) . . . .
C9 C10 C24 C23 0.2(2) . . . .
C11 C10 C24 C23 -178.53(15) . . . .
C36 C26 C27 C28 1.9(2) . . . .
C25 C26 C27 C28 -177.41(16) . . . .
C26 C27 C28 C29 -1.1(2) . . . .
C27 C28 C29 C37 -0.5(2) . . . .
C27 C28 C29 S2 173.50(12) . . . .
O8 S2 C29 C37 -167.62(12) . . . .
O5 S2 C29 C37 -35.14(14) . . . .
N2 S2 C29 C37 78.82(13) . . . .
O8 S2 C29 C28 18.28(14) . . . .
O5 S2 C29 C28 150.77(12) . . . .
N2 S2 C29 C28 -95.28(13) . . . .
C47 O7 C30 C31 -3.6(2) . . . .
C47 O7 C30 N2 174.55(12) . . . .
C38 N2 C30 C31 -124.46(16) . . . .
S2 N2 C30 C31 89.01(16) . . . .
C38 N2 C30 O7 57.47(16) . . . .
S2 N2 C30 O7 -89.05(12) . . . .
O7 C30 C31 C32 4.3(2) . . . .
N2 C30 C31 C32 -173.55(13) . . . .
O7 C30 C31 C48 -176.22(14) . . . .
N2 C30 C31 C48 5.9(2) . . . .
C30 C31 C32 C45 176.31(14) . . . .
C48 C31 C32 C45 -3.2(2) . . . .
C30 C31 C32 C33 -2.3(2) . . . .
C48 C31 C32 C33 178.24(14) . . . .
C45 C32 C33 C34 0.6(2) . . . .
C31 C32 C33 C34 179.27(13) . . . .
C45 C32 C33 C47 -179.09(13) . . . .
C31 C32 C33 C47 -0.5(2) . . . .
C32 C33 C34 C35 -1.1(2) . . . .
C47 C33 C34 C35 178.64(14) . . . .
C33 C34 C35 C46 0.6(2) . . . .
C27 C26 C36 C37 -1.1(2) . . . .
C25 C26 C36 C37 178.15(16) . . . .
C26 C36 C37 C29 -0.4(2) . . . .
C28 C29 C37 C36 1.2(2) . . . .
S2 C29 C37 C36 -172.76(12) . . . .
C30 N2 C38 C39 86.12(15) . . . .
S2 N2 C38 C39 -128.60(11) . . . .
N2 C38 C39 C44 46.24(19) . . . .
N2 C38 C39 C40 -135.11(14) . . . .
C44 C39 C40 C41 -1.2(2) . . . .
C38 C39 C40 C41 -179.92(14) . . . .
C39 C40 C41 C42 -0.2(3) . . . .
C40 C41 C42 C43 1.5(3) . . . .
C41 C42 C43 C44 -1.3(3) . . . .
C42 C43 C44 C39 -0.1(3) . . . .
C40 C39 C44 C43 1.4(2) . . . .
C38 C39 C44 C43 -179.96(15) . . . .
C33 C32 C45 C46 0.3(2) . . . .
C31 C32 C45 C46 -178.32(14) . . . .
C32 C45 C46 C35 -0.7(2) . . . .
C34 C35 C46 C45 0.3(2) . . . .
C30 O7 C47 O6 -178.63(14) . . . .
C30 O7 C47 C33 0.6(2) . . . .
C34 C33 C47 O6 0.7(2) . . . .
C32 C33 C47 O6 -179.57(15) . . . .
C34 C33 C47 O7 -178.49(13) . . . .
C32 C33 C47 O7 1.2(2) . . . .
