#------------------------------------------------------------------------------
#$Date: 2020-06-05 11:50:34 +0200 (vie 05 de jun de 2020) $
#$Revision: 252704 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/63/7126355.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_7126355
loop_
_publ_author_name
'Reddy, Angula Chandra Shekar'
'Ramachandran, Kuppan'
'Reddy, Palagulla Maheswar'
'Anbarasan, Pazhamalai'
_publ_section_title
;
 Rhodium-catalyzed Sommelet-Hauser type rearrangement of α-diazoimines:
 synthesis of functionalized enamides.
;
_journal_issue                   42
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5649
_journal_page_last               5652
_journal_paper_doi               10.1039/d0cc00016g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C27 H30 N2 O3 S2'
_chemical_formula_weight         494.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-11-28 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.401(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5570(9)
_cell_length_b                   15.9431(9)
_cell_length_c                   12.6454(8)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.6
_cell_measurement_theta_min      3.1
_cell_volume                     2679.3(3)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3(Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker axs Kappa CMOS diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            42228
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.082
_diffrn_reflns_theta_max         25.082
_diffrn_reflns_theta_min         2.980
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016/2)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0077(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         4735
_refine_ls_number_restraints     387
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0882P)²+1.7018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1988
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2798
_reflns_number_total             4735
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc00016g2.cif
_cod_data_source_block           1988
_cod_depositor_comments          'Adding full bibliography for 7126355.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7126355
_shelx_shelxl_version_number     2017/1
_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   0.935
_shelx_estimated_absorpt_t_max   0.956
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 0.4822(5) 0.3891(3) 0.5280(5) 0.139(2) Uani 1 1 d . U . . .
H1A H 0.448993 0.418606 0.577154 0.208 Uiso 1 1 calc R U . . .
H1B H 0.436963 0.382922 0.459778 0.208 Uiso 1 1 calc R U . . .
H1C H 0.540449 0.420168 0.518259 0.208 Uiso 1 1 calc R U . . .
C2 C 0.5142(4) 0.3037(3) 0.5733(5) 0.0933(14) Uani 1 1 d . U . . .
C3 C 0.5014(4) 0.2334(3) 0.5084(4) 0.0911(14) Uani 1 1 d . U . . .
H3 H 0.473301 0.239167 0.435459 0.109 Uiso 1 1 calc R U . . .
C4 C 0.5293(3) 0.1550(2) 0.5492(3) 0.0750(11) Uani 1 1 d . U . . .
H4 H 0.519898 0.108289 0.504187 0.090 Uiso 1 1 calc R U . . .
C5 C 0.5712(3) 0.1461(2) 0.6572(3) 0.0628(9) Uani 1 1 d . U . . .
C6 C 0.5839(4) 0.2162(3) 0.7233(4) 0.0855(13) Uani 1 1 d . U . . .
H6 H 0.611605 0.210967 0.796409 0.103 Uiso 1 1 calc R U . . .
C7 C 0.5552(4) 0.2935(3) 0.6800(5) 0.1022(15) Uani 1 1 d . U . . .
H7 H 0.563939 0.340347 0.724736 0.123 Uiso 1 1 calc R U . . .
C8 C 0.7617(3) 0.0227(2) 0.6110(3) 0.0654(10) Uani 1 1 d . U . . .
H8 H 0.830512 0.030228 0.616071 0.078 Uiso 1 1 calc R U . . .
C9 C 0.7129(3) 0.0009(3) 0.5156(3) 0.0725(11) Uani 1 1 d . U . . .
H9 H 0.642950 0.001041 0.501830 0.087 Uiso 1 1 calc R U . A 1
C10 C 0.7661(14) -0.0245(11) 0.4272(18) 0.056(4) Uani 0.60(3) 1 d . U P B 1
C11 C 0.7119(17) -0.0214(12) 0.326(2) 0.082(5) Uani 0.60(3) 1 d . U P B 1
H11 H 0.644578 -0.005535 0.314879 0.099 Uiso 0.60(3) 1 calc R U P B 1
C12 C 0.7571(12) -0.0427(12) 0.2359(11) 0.088(4) Uani 0.60(3) 1 d . U P B 1
H12 H 0.720417 -0.039169 0.165652 0.106 Uiso 0.60(3) 1 calc R U P B 1
C13 C 0.8548(12) -0.0679(12) 0.2557(12) 0.097(4) Uani 0.60(3) 1 d . U P B 1
H13 H 0.885374 -0.082199 0.198546 0.117 Uiso 0.60(3) 1 calc R U P B 1
C14 C 0.9092(9) -0.0726(11) 0.3607(12) 0.084(4) Uani 0.60(3) 1 d . U P B 1
H14 H 0.975728 -0.090718 0.374139 0.101 Uiso 0.60(3) 1 calc R U P B 1
C15 C 0.8654(11) -0.0511(10) 0.4417(13) 0.072(3) Uani 0.60(3) 1 d . U P B 1
H15 H 0.903070 -0.053929 0.511589 0.086 Uiso 0.60(3) 1 calc R U P B 1
C10' C 0.752(3) -0.0002(16) 0.419(3) 0.066(7) Uani 0.40(3) 1 d . U P B 2
C11' C 0.696(2) 0.0028(18) 0.312(2) 0.067(6) Uani 0.40(3) 1 d . U P B 2
H11' H 0.626506 0.010676 0.301729 0.080 Uiso 0.40(3) 1 calc R U P B 2
C12' C 0.7365(19) -0.0050(15) 0.2274(18) 0.087(6) Uani 0.40(3) 1 d . U P B 2
H12' H 0.697040 0.001031 0.158782 0.104 Uiso 0.40(3) 1 calc R U P B 2
C13' C 0.8388(15) -0.0223(18) 0.2392(15) 0.087(6) Uani 0.40(3) 1 d . U P B 2
H13' H 0.866098 -0.029006 0.177836 0.104 Uiso 0.40(3) 1 calc R U P B 2
C14' C 0.8959(12) -0.0292(19) 0.3316(15) 0.083(5) Uani 0.40(3) 1 d . U P B 2
H14' H 0.964048 -0.040774 0.337581 0.099 Uiso 0.40(3) 1 calc R U P B 2
C15' C 0.853(2) -0.0187(17) 0.4288(18) 0.082(6) Uani 0.40(3) 1 d . U P B 2
H15' H 0.893536 -0.024624 0.496905 0.099 Uiso 0.40(3) 1 calc R U P B 2
C16 C 0.8022(3) 0.0577(2) 0.8056(3) 0.0666(10) Uani 1 1 d D U . . .
C17 C 0.8389(6) -0.1088(4) 0.8575(6) 0.080(3) Uani 0.827(9) 1 d D U P C 5
C18 C 0.7898(5) -0.1592(4) 0.7786(6) 0.115(2) Uani 0.827(9) 1 d D U P C 5
H18 H 0.789981 -0.146073 0.707004 0.138 Uiso 0.827(9) 1 calc R U P C 5
C19 C 0.7394(6) -0.2296(4) 0.8019(8) 0.152(4) Uani 0.827(9) 1 d D U P C 5
H19 H 0.705835 -0.264035 0.747103 0.182 Uiso 0.827(9) 1 calc R U P C 5
C20 C 0.7399(6) -0.2475(5) 0.9070(9) 0.144(3) Uani 0.827(9) 1 d D U P C 5
H20 H 0.705941 -0.294572 0.924592 0.173 Uiso 0.827(9) 1 calc R U P C 5
C21 C 0.7889(7) -0.1979(6) 0.9854(8) 0.153(4) Uani 0.827(9) 1 d D U P C 5
H21 H 0.788879 -0.211341 1.056955 0.184 Uiso 0.827(9) 1 calc R U P C 5
C22 C 0.8396(6) -0.1269(4) 0.9622(5) 0.121(3) Uani 0.827(9) 1 d D U P C 5
H22 H 0.873176 -0.092523 1.017158 0.145 Uiso 0.827(9) 1 calc R U P C 5
S2 S 0.90526(19) -0.0180(2) 0.8284(3) 0.0769(7) Uani 0.827(9) 1 d D U P C 5
C17' C 0.857(2) -0.0996(15) 0.858(3) 0.074(16) Uani 0.173(9) 1 d D U P C 6
C18' C 0.889(2) -0.1642(19) 0.797(2) 0.132(13) Uani 0.173(9) 1 d D U P C 6
H18' H 0.936428 -0.154210 0.754914 0.158 Uiso 0.173(9) 1 calc R U P C 6
C19' C 0.847(3) -0.2438(17) 0.801(2) 0.153(16) Uani 0.173(9) 1 d D U P C 6
H19' H 0.867098 -0.287224 0.760523 0.184 Uiso 0.173(9) 1 calc R U P C 6
C20' C 0.776(3) -0.2589(17) 0.863(3) 0.128(15) Uani 0.173(9) 1 d D U P C 6
H20' H 0.748716 -0.312304 0.863898 0.154 Uiso 0.173(9) 1 calc R U P C 6
C21' C 0.745(2) -0.195(2) 0.923(3) 0.19(3) Uani 0.173(9) 1 d D U P C 6
H21' H 0.696923 -0.204841 0.965524 0.229 Uiso 0.173(9) 1 calc R U P C 6
C22' C 0.787(2) -0.1150(19) 0.920(3) 0.133(16) Uani 0.173(9) 1 d D U P C 6
H22' H 0.766308 -0.071645 0.960084 0.159 Uiso 0.173(9) 1 calc R U P C 6
S2' S 0.9133(15) -0.0016(14) 0.838(2) 0.156(11) Uani 0.173(9) 1 d D U P C 6
N1 N 0.7274(2) 0.03700(18) 0.7087(2) 0.0602(8) Uani 1 1 d . U . . .
N2 N 0.8480(13) 0.2027(8) 0.8769(12) 0.092(4) Uani 0.544(18) 1 d D U P C 3
O3 O 0.8491(14) 0.1737(12) 0.7052(15) 0.096(5) Uani 0.544(18) 1 d . U P C 3
C23 C 0.838(2) 0.1503(19) 0.790(2) 0.075(6) Uani 0.544(18) 1 d . U P C 3
C24 C 0.8585(15) 0.1686(13) 0.9903(12) 0.117(5) Uani 0.544(18) 1 d D U P C 3
H24A H 0.883461 0.111530 0.991375 0.140 Uiso 0.544(18) 1 calc R U P C 3
H24B H 0.908722 0.201624 1.037982 0.140 Uiso 0.544(18) 1 calc R U P C 3
C25 C 0.7669(16) 0.1687(12) 1.0327(16) 0.139(7) Uani 0.544(18) 1 d D U P C 3
H25A H 0.742689 0.225091 1.034702 0.209 Uiso 0.544(18) 1 calc R U P C 3
H25B H 0.780358 0.145796 1.104387 0.209 Uiso 0.544(18) 1 calc R U P C 3
H25C H 0.716982 0.135087 0.987271 0.209 Uiso 0.544(18) 1 calc R U P C 3
C26 C 0.8809(12) 0.2895(9) 0.8620(11) 0.112(5) Uani 0.544(18) 1 d D U P C 3
H26A H 0.846419 0.309403 0.791888 0.135 Uiso 0.544(18) 1 calc R U P C 3
H26B H 0.860488 0.324964 0.916222 0.135 Uiso 0.544(18) 1 calc R U P C 3
C27 C 0.9893(12) 0.2987(11) 0.8692(16) 0.204(8) Uani 0.544(18) 1 d D U P C 3
H27A H 1.024090 0.282386 0.939884 0.306 Uiso 0.544(18) 1 calc R U P C 3
H27B H 1.004645 0.356144 0.856367 0.306 Uiso 0.544(18) 1 calc R U P C 3
H27C H 1.010482 0.263601 0.816154 0.306 Uiso 0.544(18) 1 calc R U P C 3
N2' N 0.8839(13) 0.1798(11) 0.8946(16) 0.092(5) Uani 0.456(18) 1 d D U P C 4
O3' O 0.8883(17) 0.1619(16) 0.726(2) 0.115(7) Uani 0.456(18) 1 d . U P C 4
C23' C 0.861(2) 0.139(2) 0.811(3) 0.076(7) Uani 0.456(18) 1 d . U P C 4
C24' C 0.874(2) 0.149(2) 1.009(2) 0.192(15) Uani 0.456(18) 1 d D U P C 4
H24C H 0.865920 0.088255 1.012867 0.231 Uiso 0.456(18) 1 calc R U P C 4
H24D H 0.927181 0.168315 1.065916 0.231 Uiso 0.456(18) 1 calc R U P C 4
C25' C 0.7780(16) 0.1954(17) 1.001(2) 0.149(9) Uani 0.456(18) 1 d D U P C 4
H25D H 0.788910 0.253575 0.987902 0.224 Uiso 0.456(18) 1 calc R U P C 4
H25E H 0.754796 0.189841 1.068004 0.224 Uiso 0.456(18) 1 calc R U P C 4
H25F H 0.728334 0.173010 0.943461 0.224 Uiso 0.456(18) 1 calc R U P C 4
C26' C 0.9323(15) 0.2613(8) 0.8991(16) 0.130(7) Uani 0.456(18) 1 d D U P C 4
H26C H 0.973815 0.263997 0.844889 0.156 Uiso 0.456(18) 1 calc R U P C 4
H26D H 0.975622 0.268807 0.969267 0.156 Uiso 0.456(18) 1 calc R U P C 4
C27' C 0.8575(18) 0.3285(15) 0.880(2) 0.193(10) Uani 0.456(18) 1 d D U P C 4
H27D H 0.803045 0.312593 0.823042 0.290 Uiso 0.456(18) 1 calc R U P C 4
H27E H 0.888131 0.378925 0.860544 0.290 Uiso 0.456(18) 1 calc R U P C 4
H27F H 0.832077 0.338229 0.944925 0.290 Uiso 0.456(18) 1 calc R U P C 4
O1 O 0.6021(2) 0.04936(17) 0.8242(2) 0.0785(8) Uani 1 1 d . U . . .
O2 O 0.5534(2) -0.01453(15) 0.6442(2) 0.0744(8) Uani 1 1 d . U . . .
S1 S 0.60740(7) 0.04772(6) 0.71269(8) 0.0624(4) Uani 1 1 d . U . . .
H16 H 0.766(2) 0.0549(19) 0.863(2) 0.055(9) Uiso 1 1 d 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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 118.1(4) . . ?
C7 C2 C1 120.9(5) . . ?
C3 C2 C1 121.0(5) . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 119.5(4) . . ?
C4 C5 S1 121.1(3) . . ?
C6 C5 S1 119.3(3) . . ?
C7 C6 C5 119.4(4) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C2 C7 C6 122.0(4) . . ?
C2 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C9 C8 N1 130.8(4) . . ?
C9 C8 H8 114.6 . . ?
N1 C8 H8 114.6 . . ?
C8 C9 C10' 126.1(15) . . ?
C8 C9 C10 122.1(8) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C11 C10 C15 118(2) . . ?
C11 C10 C9 116.4(16) . . ?
C15 C10 C9 125.5(16) . . ?
C10 C11 C12 120.5(18) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 118.3(14) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C12 C13 C14 120.5(12) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.4(12) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C10 123.2(16) . . ?
C14 C15 H15 118.4 . . ?
C10 C15 H15 118.4 . . ?
C15' C10' C11' 116(3) . . ?
C15' C10' C9 117(3) . . ?
C11' C10' C9 126(3) . . ?
C12' C11' C10' 123(3) . . ?
C12' C11' H11' 118.7 . . ?
C10' C11' H11' 118.7 . . ?
C11' C12' C13' 120(2) . . ?
C11' C12' H12' 119.8 . . ?
C13' C12' H12' 119.8 . . ?
C14' C13' C12' 121.9(17) . . ?
C14' C13' H13' 119.1 . . ?
C12' C13' H13' 119.1 . . ?
C13' C14' C15' 119.2(16) . . ?
C13' C14' H14' 120.4 . . ?
C15' C14' H14' 120.4 . . ?
C10' C15' C14' 120(2) . . ?
C10' C15' H15' 120.2 . . ?
C14' C15' H15' 120.2 . . ?
N1 C16 C23' 120.0(12) . . ?
N1 C16 C23 106.6(10) . . ?
N1 C16 S2' 119.4(10) . . ?
N1 C16 S2 111.3(3) . . ?
N1 C16 H16 104.6(19) . . ?
C23' C16 H16 111(2) . . ?
C23 C16 H16 111(2) . . ?
S2' C16 H16 110(2) . . ?
S2 C16 H16 109.9(19) . . ?
C18 C17 C22 120.2(7) . . ?
C18 C17 S2 121.8(6) . . ?
C22 C17 S2 118.0(6) . . ?
C17 C18 C19 121.4(7) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 118.3(7) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C21 C20 C19 120.4(7) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 121.4(7) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C21 118.2(7) . . ?
C17 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C17 S2 C16 99.7(3) . . ?
C22' C17' C18' 120.2(12) . . ?
C22' C17' S2' 127(2) . . ?
C18' C17' S2' 113(2) . . ?
C19' C18' C17' 118.9(12) . . ?
C19' C18' H18' 120.5 . . ?
C17' C18' H18' 120.5 . . ?
C20' C19' C18' 120.7(12) . . ?
C20' C19' H19' 119.6 . . ?
C18' C19' H19' 119.6 . . ?
C19' C20' C21' 120.6(12) . . ?
C19' C20' H20' 119.7 . . ?
C21' C20' H20' 119.7 . . ?
C22' C21' C20' 118.7(12) . . ?
C22' C21' H21' 120.7 . . ?
C20' C21' H21' 120.7 . . ?
C17' C22' C21' 120.9(12) . . ?
C17' C22' H22' 119.5 . . ?
C21' C22' H22' 119.5 . . ?
C16 S2' C17' 97.8(14) . . ?
C8 N1 C16 118.1(3) . . ?
C8 N1 S1 122.5(2) . . ?
C16 N1 S1 118.4(2) . . ?
C23 N2 C26 116.9(17) . . ?
C23 N2 C24 121.3(16) . . ?
C26 N2 C24 118.9(13) . . ?
O3 C23 N2 122(3) . . ?
O3 C23 C16 121(2) . . ?
N2 C23 C16 117(2) . . ?
C25 C24 N2 115.1(16) . . ?
C25 C24 H24A 108.5 . . ?
N2 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
N2 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N2 114.2(18) . . ?
C27 C26 H26A 108.7 . . ?
N2 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
N2 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23' N2' C26' 123(2) . . ?
C23' N2' C24' 125(2) . . ?
C26' N2' C24' 112(2) . . ?
N2' C23' O3' 121(3) . . ?
N2' C23' C16 122(3) . . ?
O3' C23' C16 117(3) . . ?
C25' C24' N2' 91.0(19) . . ?
C25' C24' H24C 113.5 . . ?
N2' C24' H24C 113.5 . . ?
C25' C24' H24D 113.5 . . ?
N2' C24' H24D 113.5 . . ?
H24C C24' H24D 110.8 . . ?
C24' C25' H25D 109.5 . . ?
C24' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C24' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
N2' C26' C27' 111(2) . . ?
N2' C26' H26C 109.5 . . ?
C27' C26' H26C 109.5 . . ?
N2' C26' H26D 109.5 . . ?
C27' C26' H26D 109.5 . . ?
H26C C26' H26D 108.1 . . ?
C26' C27' H27D 109.5 . . ?
C26' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C26' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
O2 S1 O1 119.61(16) . . ?
O2 S1 N1 107.61(15) . . ?
O1 S1 N1 105.99(16) . . ?
O2 S1 C5 108.18(17) . . ?
O1 S1 C5 108.36(16) . . ?
N1 S1 C5 106.36(16) . . ?
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 C2 1.506(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.364(7) . ?
C2 C3 1.379(6) . ?
C3 C4 1.377(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(5) . ?
C5 S1 1.749(4) . ?
C6 C7 1.374(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.304(5) . ?
C8 N1 1.422(4) . ?
C8 H8 0.9300 . ?
C9 C10' 1.43(4) . ?
C9 C10 1.50(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.34(3) . ?
C10 C15 1.39(2) . ?
C11 C12 1.44(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.36(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(18) . ?
C13 H13 0.9300 . ?
C14 C15 1.327(17) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C10' C15' 1.38(4) . ?
C10' C11' 1.42(5) . ?
C11' C12' 1.30(4) . ?
C11' H11' 0.9300 . ?
C12' C13' 1.39(3) . ?
C12' H12' 0.9300 . ?
C13' C14' 1.27(2) . ?
C13' H13' 0.9300 . ?
C14' C15' 1.47(3) . ?
C14' H14' 0.9300 . ?
C15' H15' 0.9300 . ?
C16 N1 1.465(5) . ?
C16 C23' 1.51(4) . ?
C16 C23 1.58(3) . ?
C16 S2' 1.757(17) . ?
C16 S2 1.827(4) . ?
C16 H16 0.947(18) . ?
C17 C18 1.350(9) . ?
C17 C22 1.353(9) . ?
C17 S2 1.780(8) . ?
C18 C19 1.376(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.358(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.337(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.386(9) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C17' C22' 1.378(18) . ?
C17' C18' 1.401(18) . ?
C17' S2' 1.777(18) . ?
C18' C19' 1.394(17) . ?
C18' H18' 0.9300 . ?
C19' C20' 1.376(18) . ?
C19' H19' 0.9300 . ?
C20' C21' 1.397(18) . ?
C20' H20' 0.9300 . ?
C21' C22' 1.396(18) . ?
C21' H21' 0.9300 . ?
C22' H22' 0.9300 . ?
N1 S1 1.647(3) . ?
N2 C23 1.37(3) . ?
N2 C26 1.477(14) . ?
N2 C24 1.513(15) . ?
O3 C23 1.17(4) . ?
C24 C25 1.447(14) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.463(14) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
N2' C23' 1.23(4) . ?
N2' C26' 1.452(15) . ?
N2' C24' 1.557(18) . ?
O3' C23' 1.26(5) . ?
C24' C25' 1.484(13) . ?
C24' H24C 0.9700 . ?
C24' H24D 0.9700 . ?
C25' H25D 0.9600 . ?
C25' H25E 0.9600 . ?
C25' H25F 0.9600 . ?
C26' C27' 1.463(13) . ?
C26' H26C 0.9700 . ?
C26' H26D 0.9700 . ?
C27' H27D 0.9600 . ?
C27' H27E 0.9600 . ?
C27' H27F 0.9600 . ?
O1 S1 1.426(3) . ?
O2 S1 1.421(3) . ?
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
C4 H4 O2 0.93 2.45 3.342(5) 160.4 3_656 yes
C9 H9^a O2 0.93 2.38 2.963(5) 120.9 . yes
C25^c H25C^c O1 0.96 2.70 3.64(2) 166.6 . yes
C16 H16 O1 0.947(18) 2.19(3) 2.772(5) 119(2) . yes
C4 H4 O2 0.93 2.45 3.342(5) 160.4 3_656 yes
C9 H9^a O2 0.93 2.38 2.963(5) 120.9 . yes
C25^c H25C^c O1 0.96 2.70 3.64(2) 166.6 . yes
C16 H16 O1 0.947(18) 2.19(3) 2.772(5) 119(2) . 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
C7 C2 C3 C4 -0.2(7) . . . . ?
C1 C2 C3 C4 -179.3(5) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C3 C4 C5 S1 179.8(3) . . . . ?
C4 C5 C6 C7 -0.5(6) . . . . ?
S1 C5 C6 C7 -179.8(4) . . . . ?
C3 C2 C7 C6 0.3(8) . . . . ?
C1 C2 C7 C6 179.3(5) . . . . ?
C5 C6 C7 C2 0.1(7) . . . . ?
N1 C8 C9 C10' 170.4(13) . . . . ?
N1 C8 C9 C10 -169.9(9) . . . . ?
C8 C9 C10 C11 -160.9(12) . . . . ?
C8 C9 C10 C15 19.7(17) . . . . ?
C15 C10 C11 C12 -2(2) . . . . ?
C9 C10 C11 C12 178.5(13) . . . . ?
C10 C11 C12 C13 2(2) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C12 C13 C14 C15 -0.9(18) . . . . ?
C13 C14 C15 C10 0.7(18) . . . . ?
C11 C10 C15 C14 1(2) . . . . ?
C9 C10 C15 C14 -179.8(11) . . . . ?
C8 C9 C10' C15' 32(2) . . . . ?
C8 C9 C10' C11' -158.3(19) . . . . ?
C15' C10' C11' C12' -5(4) . . . . ?
C9 C10' C11' C12' -175(2) . . . . ?
C10' C11' C12' C13' 4(4) . . . . ?
C11' C12' C13' C14' -2(3) . . . . ?
C12' C13' C14' C15' 0(3) . . . . ?
C11' C10' C15' C14' 3(3) . . . . ?
C9 C10' C15' C14' 173.9(17) . . . . ?
C13' C14' C15' C10' -1(3) . . . . ?
C22 C17 C18 C19 0.0(3) . . . . ?
S2 C17 C18 C19 179.5(5) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
C18 C19 C20 C21 -0.4(6) . . . . ?
C19 C20 C21 C22 0.5(8) . . . . ?
C18 C17 C22 C21 0.1(6) . . . . ?
S2 C17 C22 C21 -179.4(5) . . . . ?
C20 C21 C22 C17 -0.3(8) . . . . ?
C18 C17 S2 C16 85.7(4) . . . . ?
C22 C17 S2 C16 -94.8(5) . . . . ?
N1 C16 S2 C17 -66.5(4) . . . . ?
C22' C17' C18' C19' 0.0(3) . . . . ?
S2' C17' C18' C19' -177(2) . . . . ?
C17' C18' C19' C20' 0.1(3) . . . . ?
C18' C19' C20' C21' -0.2(7) . . . . ?
C19' C20' C21' C22' 0.1(9) . . . . ?
C18' C17' C22' C21' 0.0(7) . . . . ?
S2' C17' C22' C21' 176(3) . . . . ?
C20' C21' C22' C17' 0.0(9) . . . . ?
N1 C16 S2' C17' -63.2(18) . . . . ?
C22' C17' S2' C16 -49(2) . . . . ?
C18' C17' S2' C16 127.4(16) . . . . ?
C9 C8 N1 C16 177.4(4) . . . . ?
C9 C8 N1 S1 -13.8(6) . . . . ?
C23' C16 N1 C8 65.1(15) . . . . ?
C23 C16 N1 C8 72.3(13) . . . . ?
S2' C16 N1 C8 -46.3(10) . . . . ?
S2 C16 N1 C8 -51.5(4) . . . . ?
C23' C16 N1 S1 -104.2(15) . . . . ?
C23 C16 N1 S1 -97.0(12) . . . . ?
S2' C16 N1 S1 144.4(10) . . . . ?
S2 C16 N1 S1 139.2(2) . . . . ?
C26 N2 C23 O3 -4(3) . . . . ?
C24 N2 C23 O3 -165(2) . . . . ?
C26 N2 C23 C16 -179.5(17) . . . . ?
C24 N2 C23 C16 20(3) . . . . ?
N1 C16 C23 O3 -38(3) . . . . ?
N1 C16 C23 N2 136.8(16) . . . . ?
C23 N2 C24 C25 -99(2) . . . . ?
C26 N2 C24 C25 101(2) . . . . ?
C23 N2 C26 C27 -80(2) . . . . ?
C24 N2 C26 C27 80.8(19) . . . . ?
C26' N2' C23' O3' 8(4) . . . . ?
C24' N2' C23' O3' -167(2) . . . . ?
C26' N2' C23' C16 -174(2) . . . . ?
C24' N2' C23' C16 11(4) . . . . ?
N1 C16 C23' N2' 143(2) . . . . ?
N1 C16 C23' O3' -39(3) . . . . ?
C23' N2' C24' C25' -99(3) . . . . ?
C26' N2' C24' C25' 86(3) . . . . ?
C23' N2' C26' C27' 90(3) . . . . ?
C24' N2' C26' C27' -94(2) . . . . ?
C8 N1 S1 O2 43.2(3) . . . . ?
C16 N1 S1 O2 -148.0(3) . . . . ?
C8 N1 S1 O1 172.2(3) . . . . ?
C16 N1 S1 O1 -18.9(3) . . . . ?
C8 N1 S1 C5 -72.6(3) . . . . ?
C16 N1 S1 C5 96.3(3) . . . . ?
C4 C5 S1 O2 -21.8(4) . . . . ?
C6 C5 S1 O2 157.5(3) . . . . ?
C4 C5 S1 O1 -152.9(3) . . . . ?
C6 C5 S1 O1 26.4(4) . . . . ?
C4 C5 S1 N1 93.5(3) . . . . ?
C6 C5 S1 N1 -87.1(3) . . . . ?
