#------------------------------------------------------------------------------
#$Date: 2021-04-05 18:15:21 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263827 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/78/7157858.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_7157858
loop_
_publ_author_name
'Babu, Sheba Ann'
'A R, Rajalekshmi'
'P R, Nitha'
'Omanakuttan, Vishnu K.'
'P, Rahul'
'Varughese, Sunil'
'John, Jubi'
_publ_section_title
;
 Unprecedented access to functionalized pyrrolo[2,1-a]isoquinolines
 from the domino reaction of isoquinolinium ylides and electrophilic
 benzannulated heterocycles.
;
_journal_issue                   8
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1807
_journal_page_last               1817
_journal_paper_doi               10.1039/d1ob00005e
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C50 H32 N2 O2 S2'
_chemical_formula_sum            'C50 H32 N2 O2 S2'
_chemical_formula_weight         756.89
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-03 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.462(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.230(9)
_cell_length_b                   14.373(8)
_cell_length_c                   18.320(11)
_cell_measurement_reflns_used    1518
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.32
_cell_volume                     3846(4)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2127
_diffrn_reflns_av_unetI/netI     0.1817
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45854
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.318
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      1.306
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.2278
_refine_ls_R_factor_gt           0.0669
_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)+(0.0607P)²+0.0930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1889
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2468
_reflns_number_total             4764
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob00005e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7157857--7157858.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7157858
_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   0.967
_shelx_estimated_absorpt_t_max   0.992
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
C1 C 0.5188(4) 0.5768(3) 0.2194(3) 0.0528(14) Uani 1 1 d . . . . .
C2 C 0.5600(4) 0.5710(4) 0.1610(3) 0.0698(17) Uani 1 1 d . . . . .
H2 H 0.605437 0.613224 0.158729 0.084 Uiso 1 1 calc R U . . .
C3 C 0.5339(5) 0.5028(5) 0.1065(3) 0.0787(19) Uani 1 1 d . . . . .
H3 H 0.562375 0.498425 0.067998 0.094 Uiso 1 1 calc R U . . .
C4 C 0.4658(5) 0.4412(4) 0.1088(3) 0.0779(19) Uani 1 1 d . . . . .
H4 H 0.447395 0.395590 0.071576 0.093 Uiso 1 1 calc R U . . .
C5 C 0.4244(4) 0.4477(4) 0.1679(3) 0.0652(16) Uani 1 1 d . . . . .
H5 H 0.378418 0.406101 0.169858 0.078 Uiso 1 1 calc R U . . .
C6 C 0.4515(4) 0.5157(4) 0.2234(3) 0.0512(14) Uani 1 1 d . . . . .
C7 C 0.4056(4) 0.5239(3) 0.2850(3) 0.0486(14) Uani 1 1 d . . . . .
C8 C 0.4195(4) 0.4724(3) 0.3520(3) 0.0491(14) Uani 1 1 d . . . . .
C9 C 0.4789(4) 0.3959(3) 0.3848(3) 0.0501(14) Uani 1 1 d . . . . .
C10 C 0.5425(4) 0.3578(4) 0.3508(3) 0.0707(17) Uani 1 1 d . . . . .
H10 H 0.546523 0.380998 0.304490 0.085 Uiso 1 1 calc R U . . .
C11 C 0.5993(4) 0.2856(4) 0.3859(4) 0.090(2) Uani 1 1 d . . . . .
H11 H 0.641476 0.260777 0.363212 0.108 Uiso 1 1 calc R U . . .
C12 C 0.5934(5) 0.2506(4) 0.4547(4) 0.095(2) Uani 1 1 d . . . . .
H12 H 0.631608 0.202068 0.477902 0.114 Uiso 1 1 calc R U . . .
C13 C 0.5321(5) 0.2865(4) 0.4888(4) 0.086(2) Uani 1 1 d . . . . .
H13 H 0.528834 0.261756 0.534924 0.103 Uiso 1 1 calc R U . . .
C14 C 0.4743(4) 0.3595(4) 0.4559(3) 0.0618(16) Uani 1 1 d . . . . .
C15 C 0.4143(4) 0.4021(4) 0.4930(3) 0.0690(17) Uani 1 1 d . . . . .
H15 H 0.411633 0.378776 0.539645 0.083 Uiso 1 1 calc R U . . .
C16 C 0.3614(4) 0.4749(4) 0.4627(3) 0.0609(16) Uani 1 1 d . . . . .
H16 H 0.323173 0.501799 0.488398 0.073 Uiso 1 1 calc R U . . .
C17 C 0.3170(4) 0.5860(3) 0.3538(3) 0.0530(14) Uani 1 1 d . . . . .
C18 C 0.2515(4) 0.6413(4) 0.3788(3) 0.0566(15) Uani 1 1 d . . . . .
C19 C 0.2224(4) 0.7307(4) 0.3375(3) 0.0552(15) Uani 1 1 d . . . . .
C20 C 0.1323(5) 0.7555(5) 0.3165(4) 0.089(2) Uani 1 1 d . . . . .
H20 H 0.089795 0.716077 0.328236 0.107 Uiso 1 1 calc R U . . .
C21 C 0.1025(5) 0.8371(6) 0.2785(4) 0.106(2) Uani 1 1 d . . . . .
H21 H 0.040553 0.852231 0.264102 0.127 Uiso 1 1 calc R U . . .
C22 C 0.1640(6) 0.8952(5) 0.2623(4) 0.096(2) Uani 1 1 d . . . . .
H22 H 0.144180 0.950429 0.236376 0.115 Uiso 1 1 calc R U . . .
C23 C 0.2549(6) 0.8739(4) 0.2833(4) 0.084(2) Uani 1 1 d . . . . .
H23 H 0.296689 0.914816 0.272292 0.101 Uiso 1 1 calc R U . . .
C24 C 0.2851(4) 0.7915(4) 0.3211(3) 0.0695(17) Uani 1 1 d . . . . .
H24 H 0.347107 0.776836 0.335392 0.083 Uiso 1 1 calc R U . . .
C25 C 0.3427(4) 0.5929(3) 0.2878(3) 0.0534(14) Uani 1 1 d . . . . .
H25 H 0.320894 0.637482 0.250213 0.064 Uiso 1 1 calc R U . . .
C26 C 0.7548(4) 0.6477(3) 0.3334(3) 0.0472(14) Uani 1 1 d . . . . .
C27 C 0.7415(4) 0.5632(3) 0.3659(3) 0.0573(15) Uani 1 1 d . . . . .
H27 H 0.682629 0.542547 0.362464 0.069 Uiso 1 1 calc R U . . .
C28 C 0.8166(5) 0.5101(4) 0.4032(3) 0.0742(19) Uani 1 1 d . . . . .
H28 H 0.808177 0.453259 0.424468 0.089 Uiso 1 1 calc R U . . .
C29 C 0.9041(5) 0.5413(4) 0.4090(3) 0.0766(19) Uani 1 1 d . . . . .
H29 H 0.954319 0.506043 0.435179 0.092 Uiso 1 1 calc R U . . .
C30 C 0.9173(4) 0.6244(4) 0.3761(3) 0.0645(16) Uani 1 1 d . . . . .
H30 H 0.976463 0.644292 0.379414 0.077 Uiso 1 1 calc R U . . .
C31 C 0.8428(4) 0.6788(3) 0.3380(3) 0.0504(14) Uani 1 1 d . . . . .
C32 C 0.8568(3) 0.7690(3) 0.3023(3) 0.0511(14) Uani 1 1 d . . . . .
C33 C 0.8799(3) 0.8539(4) 0.3400(3) 0.0577(15) Uani 1 1 d . . . . .
H33 H 0.889923 0.863078 0.391993 0.069 Uiso 1 1 calc R U . . .
C34 C 0.8857(4) 0.9215(4) 0.2888(3) 0.0582(15) Uani 1 1 d . . . . .
C35 C 0.9195(4) 1.0179(4) 0.3006(4) 0.0674(17) Uani 1 1 d . . . . .
C36 C 0.9035(4) 1.0719(4) 0.3637(4) 0.0684(17) Uani 1 1 d . . . . .
C37 C 0.8309(5) 1.0563(4) 0.3928(4) 0.092(2) Uani 1 1 d . . . . .
H37 H 0.792137 1.006095 0.375346 0.110 Uiso 1 1 calc R U . . .
C38 C 0.8147(6) 1.1153(5) 0.4485(5) 0.119(3) Uani 1 1 d . . . . .
H38 H 0.765815 1.103930 0.468316 0.142 Uiso 1 1 calc R U . . .
C39 C 0.8718(7) 1.1902(6) 0.4739(5) 0.130(3) Uani 1 1 d . . . . .
H39 H 0.861770 1.228747 0.511522 0.156 Uiso 1 1 calc R U . . .
C40 C 0.9419(7) 1.2083(6) 0.4446(5) 0.142(3) Uani 1 1 d . . . . .
H40 H 0.979250 1.259799 0.461083 0.171 Uiso 1 1 calc R U . . .
C41 C 0.9581(5) 1.1489(5) 0.3894(4) 0.106(2) Uani 1 1 d . . . . .
H41 H 1.006668 1.161453 0.369429 0.127 Uiso 1 1 calc R U . . .
C42 C 0.8637(4) 0.9180(4) 0.1477(4) 0.0646(17) Uani 1 1 d . . . . .
H42 H 0.877520 0.980692 0.144804 0.077 Uiso 1 1 calc R U . . .
C43 C 0.8408(4) 0.8668(4) 0.0854(4) 0.0755(19) Uani 1 1 d . . . . .
H43 H 0.840088 0.893832 0.039173 0.091 Uiso 1 1 calc R U . . .
C44 C 0.8169(4) 0.7703(4) 0.0872(3) 0.0632(16) Uani 1 1 d . . . . .
C45 C 0.7897(4) 0.7173(5) 0.0198(3) 0.083(2) Uani 1 1 d . . . . .
H45 H 0.784245 0.745473 -0.026992 0.099 Uiso 1 1 calc R U . . .
C46 C 0.7715(5) 0.6252(5) 0.0231(4) 0.093(2) Uani 1 1 d . . . . .
H46 H 0.754003 0.590520 -0.021503 0.112 Uiso 1 1 calc R U . . .
C47 C 0.7788(4) 0.5821(4) 0.0930(4) 0.086(2) Uani 1 1 d . . . . .
H47 H 0.765967 0.519038 0.094665 0.103 Uiso 1 1 calc R U . . .
C48 C 0.8052(4) 0.6333(4) 0.1595(3) 0.0692(17) Uani 1 1 d . . . . .
H48 H 0.810937 0.604267 0.205975 0.083 Uiso 1 1 calc R U . . .
C49 C 0.8233(3) 0.7280(4) 0.1574(3) 0.0558(15) Uani 1 1 d . . . . .
C50 C 0.8481(3) 0.7843(3) 0.2255(3) 0.0508(14) Uani 1 1 d . . . . .
N1 N 0.3642(3) 0.5101(3) 0.3926(2) 0.0514(11) Uani 1 1 d . . . . .
N2 N 0.8670(3) 0.8781(3) 0.2180(3) 0.0546(12) Uani 1 1 d . . . . .
O1 O 0.2182(3) 0.6176(2) 0.4300(2) 0.0783(13) Uani 1 1 d . . . . .
O2 O 0.9576(3) 1.0531(3) 0.2570(3) 0.0981(15) Uani 1 1 d . . . . .
S1 S 0.54799(10) 0.66266(10) 0.29298(8) 0.0645(5) Uani 1 1 d . . . . .
S2 S 0.66471(10) 0.72264(9) 0.28316(8) 0.0630(5) 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
C6 C1 C2 120.8(5) . . ?
C6 C1 S1 115.7(4) . . ?
C2 C1 S1 123.5(5) . . ?
C3 C2 C1 120.0(6) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.3(6) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.2(6) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.6(5) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C1 C6 C5 119.0(5) . . ?
C1 C6 C7 120.6(5) . . ?
C5 C6 C7 120.4(5) . . ?
C25 C7 C8 106.3(5) . . ?
C25 C7 C6 124.0(5) . . ?
C8 C7 C6 129.6(5) . . ?
N1 C8 C7 107.6(5) . . ?
N1 C8 C9 118.8(5) . . ?
C7 C8 C9 133.6(5) . . ?
C10 C9 C14 118.9(5) . . ?
C10 C9 C8 123.0(5) . . ?
C14 C9 C8 118.2(5) . . ?
C11 C10 C9 120.3(6) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 120.1(6) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 120.6(7) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 121.1(7) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C15 122.0(6) . . ?
C13 C14 C9 118.9(6) . . ?
C15 C14 C9 119.0(5) . . ?
C16 C15 C14 122.0(6) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 N1 119.5(5) . . ?
C15 C16 H16 120.2 . . ?
N1 C16 H16 120.2 . . ?
C25 C17 N1 105.8(5) . . ?
C25 C17 C18 129.1(5) . . ?
N1 C17 C18 125.0(5) . . ?
O1 C18 C17 123.8(5) . . ?
O1 C18 C19 119.8(5) . . ?
C17 C18 C19 116.4(5) . . ?
C20 C19 C24 118.3(5) . . ?
C20 C19 C18 119.9(6) . . ?
C24 C19 C18 121.9(5) . . ?
C19 C20 C21 121.8(6) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C22 C21 C20 119.3(7) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 120.8(7) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C24 120.1(6) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 119.7(6) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
C17 C25 C7 110.5(5) . . ?
C17 C25 H25 124.7 . . ?
C7 C25 H25 124.7 . . ?
C31 C26 C27 120.5(5) . . ?
C31 C26 S2 115.2(4) . . ?
C27 C26 S2 124.3(5) . . ?
C28 C27 C26 119.5(6) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C29 C28 C27 120.2(6) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 120.4(6) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 120.4(6) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C26 119.0(5) . . ?
C30 C31 C32 120.6(5) . . ?
C26 C31 C32 120.3(5) . . ?
C50 C32 C33 107.5(4) . . ?
C50 C32 C31 126.5(5) . . ?
C33 C32 C31 126.0(5) . . ?
C34 C33 C32 109.6(5) . . ?
C34 C33 H33 125.2 . . ?
C32 C33 H33 125.2 . . ?
C33 C34 N2 106.5(5) . . ?
C33 C34 C35 130.9(6) . . ?
N2 C34 C35 121.9(5) . . ?
O2 C35 C36 120.7(5) . . ?
O2 C35 C34 120.3(6) . . ?
C36 C35 C34 118.9(5) . . ?
C37 C36 C41 118.0(6) . . ?
C37 C36 C35 123.3(6) . . ?
C41 C36 C35 118.2(6) . . ?
C36 C37 C38 120.7(7) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C39 C38 C37 119.5(7) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C40 C39 C38 120.7(8) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C41 119.5(8) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C36 C41 C40 121.4(7) . . ?
C36 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C43 C42 N2 119.9(5) . . ?
C43 C42 H42 120.0 . . ?
N2 C42 H42 120.0 . . ?
C42 C43 C44 121.8(6) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
C49 C44 C45 119.8(6) . . ?
C49 C44 C43 119.1(6) . . ?
C45 C44 C43 121.1(6) . . ?
C46 C45 C44 120.0(6) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 120.6(6) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C48 C47 C46 119.9(6) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 120.4(6) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C48 C49 C44 119.1(5) . . ?
C48 C49 C50 121.9(5) . . ?
C44 C49 C50 118.9(5) . . ?
C32 C50 N2 106.9(5) . . ?
C32 C50 C49 135.3(5) . . ?
N2 C50 C49 117.8(5) . . ?
C8 N1 C17 109.8(4) . . ?
C8 N1 C16 122.5(5) . . ?
C17 N1 C16 127.7(5) . . ?
C50 N2 C34 109.5(4) . . ?
C50 N2 C42 122.3(5) . . ?
C34 N2 C42 128.2(5) . . ?
C1 S1 S2 105.3(2) . . ?
C26 S2 S1 105.3(2) . . ?
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
C1 C6 1.367(6) . ?
C1 C2 1.388(7) . ?
C1 S1 1.789(5) . ?
C2 C3 1.374(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.401(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.491(6) . ?
C7 C25 1.391(6) . ?
C7 C8 1.397(6) . ?
C8 N1 1.381(6) . ?
C8 C9 1.443(6) . ?
C9 C10 1.401(7) . ?
C9 C14 1.424(7) . ?
C10 C11 1.387(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.364(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.423(7) . ?
C15 C16 1.340(6) . ?
C15 H15 0.9300 . ?
C16 N1 1.393(6) . ?
C16 H16 0.9300 . ?
C17 C25 1.375(6) . ?
C17 N1 1.387(6) . ?
C17 C18 1.449(7) . ?
C18 O1 1.235(6) . ?
C18 C19 1.493(7) . ?
C19 C20 1.364(7) . ?
C19 C24 1.388(7) . ?
C20 C21 1.374(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.350(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.362(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C31 1.392(6) . ?
C26 C27 1.393(6) . ?
C26 S2 1.781(5) . ?
C27 C28 1.384(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.381(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.378(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.391(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.495(6) . ?
C32 C50 1.391(6) . ?
C32 C33 1.397(6) . ?
C33 C34 1.371(6) . ?
C33 H33 0.9300 . ?
C34 N2 1.395(6) . ?
C34 C35 1.472(7) . ?
C35 O2 1.221(6) . ?
C35 C36 1.469(7) . ?
C36 C37 1.376(7) . ?
C36 C41 1.384(7) . ?
C37 C38 1.401(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.379(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.350(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.398(9) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.319(7) . ?
C42 N2 1.397(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.436(7) . ?
C43 H43 0.9300 . ?
C44 C49 1.401(7) . ?
C44 C45 1.409(7) . ?
C45 C46 1.357(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.397(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.383(7) . ?
C47 H47 0.9300 . ?
C48 C49 1.391(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.446(7) . ?
C50 N2 1.393(6) . ?
S1 S2 2.029(2) . ?
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
_geom_hbond_publ_flag
C2 H2 S2 0.93 2.71 3.206(6) 114.6 . yes
C15 H15 S1 0.93 3.01 3.911(6) 163.4 3_666 yes
C16 H16 O1 0.93 2.35 2.929(7) 120.5 . yes
C27 H27 S1 0.93 2.71 3.207(6) 114.6 . yes
C42 H42 O1 0.93 2.60 3.287(6) 131.4 2_655 yes
C42 H42 O2 0.93 2.32 2.864(8) 117.1 . yes
C2 H2 S2 0.93 2.71 3.206(6) 114.6 . yes
C15 H15 S1 0.93 3.01 3.911(6) 163.4 3_666 yes
C16 H16 O1 0.93 2.35 2.929(7) 120.5 . yes
C27 H27 S1 0.93 2.71 3.207(6) 114.6 . yes
C42 H42 O1 0.93 2.60 3.287(6) 131.4 2_655 yes
C42 H42 O2 0.93 2.32 2.864(8) 117.1 . yes
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
C6 C1 C2 C3 -0.4(9) . . . . ?
S1 C1 C2 C3 179.9(4) . . . . ?
C1 C2 C3 C4 1.1(9) . . . . ?
C2 C3 C4 C5 -1.0(9) . . . . ?
C3 C4 C5 C6 0.2(9) . . . . ?
C2 C1 C6 C5 -0.4(8) . . . . ?
S1 C1 C6 C5 179.3(4) . . . . ?
C2 C1 C6 C7 -178.3(5) . . . . ?
S1 C1 C6 C7 1.4(7) . . . . ?
C4 C5 C6 C1 0.5(8) . . . . ?
C4 C5 C6 C7 178.5(5) . . . . ?
C1 C6 C7 C25 73.2(7) . . . . ?
C5 C6 C7 C25 -104.7(6) . . . . ?
C1 C6 C7 C8 -101.7(7) . . . . ?
C5 C6 C7 C8 80.4(7) . . . . ?
C25 C7 C8 N1 0.9(6) . . . . ?
C6 C7 C8 N1 176.5(5) . . . . ?
C25 C7 C8 C9 -176.4(5) . . . . ?
C6 C7 C8 C9 -0.8(10) . . . . ?
N1 C8 C9 C10 -174.9(5) . . . . ?
C7 C8 C9 C10 2.1(9) . . . . ?
N1 C8 C9 C14 3.2(7) . . . . ?
C7 C8 C9 C14 -179.7(5) . . . . ?
C14 C9 C10 C11 0.3(8) . . . . ?
C8 C9 C10 C11 178.4(5) . . . . ?
C9 C10 C11 C12 0.2(9) . . . . ?
C10 C11 C12 C13 -0.2(10) . . . . ?
C11 C12 C13 C14 -0.4(11) . . . . ?
C12 C13 C14 C15 -175.6(6) . . . . ?
C12 C13 C14 C9 0.9(9) . . . . ?
C10 C9 C14 C13 -0.9(8) . . . . ?
C8 C9 C14 C13 -179.1(5) . . . . ?
C10 C9 C14 C15 175.8(5) . . . . ?
C8 C9 C14 C15 -2.4(7) . . . . ?
C13 C14 C15 C16 177.2(5) . . . . ?
C9 C14 C15 C16 0.6(8) . . . . ?
C14 C15 C16 N1 0.5(8) . . . . ?
C25 C17 C18 O1 163.3(6) . . . . ?
N1 C17 C18 O1 -13.4(9) . . . . ?
C25 C17 C18 C19 -15.2(8) . . . . ?
N1 C17 C18 C19 168.1(5) . . . . ?
O1 C18 C19 C20 -42.2(8) . . . . ?
C17 C18 C19 C20 136.3(6) . . . . ?
O1 C18 C19 C24 136.2(6) . . . . ?
C17 C18 C19 C24 -45.3(7) . . . . ?
C24 C19 C20 C21 1.5(9) . . . . ?
C18 C19 C20 C21 179.9(6) . . . . ?
C19 C20 C21 C22 -0.9(11) . . . . ?
C20 C21 C22 C23 -0.2(11) . . . . ?
C21 C22 C23 C24 0.7(11) . . . . ?
C22 C23 C24 C19 -0.1(9) . . . . ?
C20 C19 C24 C23 -1.0(8) . . . . ?
C18 C19 C24 C23 -179.4(5) . . . . ?
N1 C17 C25 C7 -0.8(6) . . . . ?
C18 C17 C25 C7 -178.0(5) . . . . ?
C8 C7 C25 C17 -0.1(6) . . . . ?
C6 C7 C25 C17 -176.0(5) . . . . ?
C31 C26 C27 C28 0.3(7) . . . . ?
S2 C26 C27 C28 179.5(4) . . . . ?
C26 C27 C28 C29 0.8(8) . . . . ?
C27 C28 C29 C30 -1.5(9) . . . . ?
C28 C29 C30 C31 1.3(8) . . . . ?
C29 C30 C31 C26 -0.2(8) . . . . ?
C29 C30 C31 C32 180.0(5) . . . . ?
C27 C26 C31 C30 -0.5(7) . . . . ?
S2 C26 C31 C30 -179.9(4) . . . . ?
C27 C26 C31 C32 179.3(4) . . . . ?
S2 C26 C31 C32 -0.1(6) . . . . ?
C30 C31 C32 C50 100.3(6) . . . . ?
C26 C31 C32 C50 -79.5(7) . . . . ?
C30 C31 C32 C33 -80.6(7) . . . . ?
C26 C31 C32 C33 99.6(6) . . . . ?
C50 C32 C33 C34 0.1(6) . . . . ?
C31 C32 C33 C34 -179.2(5) . . . . ?
C32 C33 C34 N2 -0.8(6) . . . . ?
C32 C33 C34 C35 -170.6(5) . . . . ?
C33 C34 C35 O2 146.6(6) . . . . ?
N2 C34 C35 O2 -22.0(9) . . . . ?
C33 C34 C35 C36 -35.7(9) . . . . ?
N2 C34 C35 C36 155.8(5) . . . . ?
O2 C35 C36 C37 150.2(7) . . . . ?
C34 C35 C36 C37 -27.5(9) . . . . ?
O2 C35 C36 C41 -22.3(9) . . . . ?
C34 C35 C36 C41 160.0(6) . . . . ?
C41 C36 C37 C38 -1.9(10) . . . . ?
C35 C36 C37 C38 -174.4(6) . . . . ?
C36 C37 C38 C39 0.6(11) . . . . ?
C37 C38 C39 C40 1.2(14) . . . . ?
C38 C39 C40 C41 -1.6(15) . . . . ?
C37 C36 C41 C40 1.5(11) . . . . ?
C35 C36 C41 C40 174.4(7) . . . . ?
C39 C40 C41 C36 0.2(14) . . . . ?
N2 C42 C43 C44 1.4(9) . . . . ?
C42 C43 C44 C49 -3.9(9) . . . . ?
C42 C43 C44 C45 177.9(6) . . . . ?
C49 C44 C45 C46 -1.2(9) . . . . ?
C43 C44 C45 C46 176.9(6) . . . . ?
C44 C45 C46 C47 0.4(10) . . . . ?
C45 C46 C47 C48 -0.3(10) . . . . ?
C46 C47 C48 C49 1.0(9) . . . . ?
C47 C48 C49 C44 -1.8(8) . . . . ?
C47 C48 C49 C50 177.9(5) . . . . ?
C45 C44 C49 C48 1.9(8) . . . . ?
C43 C44 C49 C48 -176.3(5) . . . . ?
C45 C44 C49 C50 -177.8(5) . . . . ?
C43 C44 C49 C50 3.9(8) . . . . ?
C33 C32 C50 N2 0.6(6) . . . . ?
C31 C32 C50 N2 179.9(5) . . . . ?
C33 C32 C50 C49 -177.7(5) . . . . ?
C31 C32 C50 C49 1.6(10) . . . . ?
C48 C49 C50 C32 -3.4(10) . . . . ?
C44 C49 C50 C32 176.4(6) . . . . ?
C48 C49 C50 N2 178.5(5) . . . . ?
C44 C49 C50 N2 -1.8(7) . . . . ?
C7 C8 N1 C17 -1.5(6) . . . . ?
C9 C8 N1 C17 176.3(4) . . . . ?
C7 C8 N1 C16 -180.0(4) . . . . ?
C9 C8 N1 C16 -2.2(7) . . . . ?
C25 C17 N1 C8 1.4(5) . . . . ?
C18 C17 N1 C8 178.7(5) . . . . ?
C25 C17 N1 C16 179.8(5) . . . . ?
C18 C17 N1 C16 -2.9(8) . . . . ?
C15 C16 N1 C8 0.3(7) . . . . ?
C15 C16 N1 C17 -177.9(5) . . . . ?
C32 C50 N2 C34 -1.1(6) . . . . ?
C49 C50 N2 C34 177.5(4) . . . . ?
C32 C50 N2 C42 -179.3(4) . . . . ?
C49 C50 N2 C42 -0.7(7) . . . . ?
C33 C34 N2 C50 1.2(6) . . . . ?
C35 C34 N2 C50 172.2(5) . . . . ?
C33 C34 N2 C42 179.2(5) . . . . ?
C35 C34 N2 C42 -9.8(8) . . . . ?
C43 C42 N2 C50 0.9(8) . . . . ?
C43 C42 N2 C34 -177.0(5) . . . . ?
C6 C1 S1 S2 168.6(4) . . . . ?
C2 C1 S1 S2 -11.7(5) . . . . ?
C31 C26 S2 S1 -176.3(3) . . . . ?
C27 C26 S2 S1 4.4(4) . . . . ?
