#------------------------------------------------------------------------------
#$Date: 2025-03-07 18:30:27 +0200 (Fri, 07 Mar 2025) $
#$Revision: 298328 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/04/7060429.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_7060429
loop_
_publ_author_name
'Alnufaie, Rawan'
'Ali, Mohamad Akbar'
'Alkhaibari, Ibrahim S.'
'Roy, Subrata'
'Day, Victor W.'
'Alam, Mohammad A.'
_publ_section_title
;
 Benign Synthesis of Fused-thiazoles with Enone-based Natural Products and
 Drugs for Lead Discovery.
;
_journal_issue                   13
_journal_name_full
'New journal of chemistry = Nouveau journal de chimie'
_journal_page_first              6001
_journal_page_last               6017
_journal_paper_doi               10.1039/D1NJ00380A
_journal_volume                  45
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_sum            'C33 H47 N3 S'
_chemical_formula_weight         517.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-10-03 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.116(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1106(6)
_cell_length_b                   11.3667(6)
_cell_length_c                   23.4788(13)
_cell_measurement_reflns_used    2608
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      64.72
_cell_measurement_theta_min      3.77
_cell_volume                     2965.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14623
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        66.000
_diffrn_reflns_theta_max         69.995
_diffrn_reflns_theta_min         1.882
_diffrn_source                   'Bruker MicroStar microfocus rotating anode'
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6212
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
; 
 Flack x determined using 1976 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.033(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         8508
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0563
_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)+(0.0625P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1422
_reflns_Friedel_coverage         0.862
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.927
_reflns_number_gt                6945
_reflns_number_total             8508
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj00380a2.cif
_cod_data_source_block           q97j
_cod_depositor_comments
;
          Adding full bibliography for 7060429.cif.

2025-03-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         258.90
_cod_original_formula_units_Z            8
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C16.50 H23.50 N1.50 S0.50'
_cod_database_code               7060429
_shelx_shelxl_version_number     2014/7
_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   0.829
_shelx_estimated_absorpt_t_max   0.983
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
S1A S 1.26202(17) 0.68218(17) 0.21950(8) 0.0465(4) Uani 1 1 d . . . . .
C2A C 1.1822(7) 0.5747(7) 0.2563(3) 0.0475(18) Uani 1 1 d . . . . .
N3A N 1.2347(6) 0.4735(6) 0.2617(3) 0.0494(15) Uani 1 1 d . . . . .
C4A C 1.3485(7) 0.4777(7) 0.2370(3) 0.0470(18) Uani 1 1 d . . . . .
C5A C 1.4325(8) 0.3740(8) 0.2381(4) 0.061(2) Uani 1 1 d . . . . .
H5AA H 1.4069 0.3152 0.2094 0.074 Uiso 1 1 calc R U . . .
H5AB H 1.4308 0.3363 0.2761 0.074 Uiso 1 1 calc R U . . .
C6A C 1.5623(7) 0.4173(8) 0.2246(3) 0.055(2) Uani 1 1 d . . . . .
H6AA H 1.5940 0.4596 0.2583 0.066 Uiso 1 1 calc R U . . .
H6AB H 1.6143 0.3478 0.2182 0.066 Uiso 1 1 calc R U . . .
C7A C 1.5723(7) 0.4991(6) 0.1723(3) 0.0436(17) Uani 1 1 d . . . . .
C8A C 1.7037(7) 0.5389(7) 0.1634(3) 0.0468(17) Uani 1 1 d . . . . .
H8AA H 1.7309 0.5721 0.2007 0.056 Uiso 1 1 calc R U . . .
C9A C 1.7903(8) 0.4369(9) 0.1498(4) 0.062(2) Uani 1 1 d . . . . .
H9AA H 1.7582 0.3929 0.1167 0.075 Uiso 1 1 calc R U . . .
H9AB H 1.7916 0.3824 0.1827 0.075 Uiso 1 1 calc R U . . .
C10A C 1.9205(8) 0.4747(9) 0.1366(4) 0.065(2) Uani 1 1 d . . . . .
H10A H 1.9586 0.5053 0.1717 0.078 Uiso 1 1 calc R U . . .
H10B H 1.9671 0.4053 0.1239 0.078 Uiso 1 1 calc R U . . .
C11A C 1.9247(8) 0.5698(9) 0.0902(3) 0.062(2) Uani 1 1 d . . . . .
C12A C 2.0463(8) 0.6337(10) 0.0812(3) 0.072(3) Uani 1 1 d . . . . .
H12A H 2.0799 0.6510 0.1198 0.086 Uiso 1 1 calc R U . . .
C13A C 2.0089(9) 0.7532(12) 0.0547(4) 0.081(3) Uani 1 1 d . . . . .
H13A H 2.0191 0.7514 0.0128 0.097 Uiso 1 1 calc R U . . .
H13B H 2.0590 0.8176 0.0704 0.097 Uiso 1 1 calc R U . . .
C14A C 1.8743(8) 0.7725(10) 0.0702(4) 0.069(3) Uani 1 1 d . . . . .
H14A H 1.8627 0.8495 0.0892 0.083 Uiso 1 1 calc R U . . .
H14B H 1.8229 0.7692 0.0358 0.083 Uiso 1 1 calc R U . . .
C15A C 1.8451(7) 0.6716(8) 0.1108(3) 0.0516(19) Uani 1 1 d . . . . .
H15A H 1.8773 0.6953 0.1489 0.062 Uiso 1 1 calc R U . . .
C16A C 1.7138(7) 0.6398(7) 0.1199(3) 0.0477(18) Uani 1 1 d . . . . .
H16A H 1.6791 0.6127 0.0829 0.057 Uiso 1 1 calc R U . . .
C17A C 1.6426(8) 0.7457(8) 0.1402(3) 0.0535(19) Uani 1 1 d . . . . .
H17A H 1.6925 0.7905 0.1677 0.064 Uiso 1 1 calc R U . . .
H17B H 1.6265 0.7977 0.1072 0.064 Uiso 1 1 calc R U . . .
C18A C 1.5245(7) 0.7153(7) 0.1682(3) 0.051(2) Uani 1 1 d . . . . .
H18A H 1.4702 0.7778 0.1759 0.061 Uiso 1 1 calc R U . . .
C19A C 1.4912(7) 0.6066(7) 0.1827(3) 0.0426(17) Uani 1 1 d . . . . .
C20A C 1.3794(7) 0.5809(7) 0.2119(3) 0.0446(17) Uani 1 1 d . . . . .
C21A C 1.5229(8) 0.4332(8) 0.1192(3) 0.055(2) Uani 1 1 d . . . . .
H21A H 1.5631 0.3568 0.1158 0.082 Uiso 1 1 calc R U . . .
H21B H 1.5384 0.4800 0.0850 0.082 Uiso 1 1 calc R U . . .
H21C H 1.4360 0.4212 0.1234 0.082 Uiso 1 1 calc R U . . .
C22A C 1.8814(9) 0.5172(11) 0.0332(4) 0.075(3) Uani 1 1 d . . . . .
H22A H 1.9349 0.4527 0.0220 0.112 Uiso 1 1 calc R U . . .
H22B H 1.8826 0.5783 0.0037 0.112 Uiso 1 1 calc R U . . .
H22C H 1.7993 0.4873 0.0375 0.112 Uiso 1 1 calc R U . . .
N23A N 1.0689(6) 0.5928(6) 0.2792(3) 0.0522(16) Uani 1 1 d . . . . .
H23A H 1.0389 0.5361 0.3004 0.063 Uiso 1 1 calc R U . . .
C24A C 0.9986(7) 0.6922(8) 0.2715(3) 0.0474(17) Uani 1 1 d . . . . .
C25A C 0.8779(7) 0.6893(9) 0.2896(4) 0.060(2) Uani 1 1 d . . . . .
H25A H 0.8442 0.6199 0.3055 0.073 Uiso 1 1 calc R U . . .
C26A C 0.8114(8) 0.7879(9) 0.2838(4) 0.069(3) Uani 1 1 d . . . . .
H26A H 0.7301 0.7890 0.2963 0.082 Uiso 1 1 calc R U . . .
C27A C 0.8617(9) 0.8876(9) 0.2597(4) 0.068(3) Uani 1 1 d . . . . .
H27A H 0.8163 0.9578 0.2548 0.081 Uiso 1 1 calc R U . . .
C28A C 0.9826(9) 0.8807(8) 0.2427(4) 0.060(2) Uani 1 1 d . . . . .
H28A H 1.0186 0.9488 0.2266 0.072 Uiso 1 1 calc R U . . .
N29A N 1.0493(6) 0.7845(6) 0.2478(3) 0.0519(17) Uani 1 1 d . . . . .
C30A C 2.1485(9) 0.5758(13) 0.0463(4) 0.091(4) Uani 1 1 d D . . . .
H30A H 2.1177 0.5611 0.0069 0.109 Uiso 1 1 calc R U . . .
C31A C 2.2566(9) 0.6604(16) 0.0422(5) 0.128(7) Uani 1 1 d D . . . .
H31A H 2.2260 0.7346 0.0255 0.154 Uiso 1 1 calc R U . . .
H31B H 2.2815 0.6788 0.0817 0.154 Uiso 1 1 calc R U . . .
C32A C 2.3666(14) 0.6296(17) 0.0108(6) 0.144(6) Uani 1 1 d D U . . .
H32A H 2.4274 0.6900 0.0205 0.173 Uiso 1 1 calc R U . . .
H32B H 2.3960 0.5544 0.0270 0.173 Uiso 1 1 calc R U . . .
C33A C 2.3683(16) 0.6177(15) -0.0450(5) 0.127(5) Uani 1 1 d D U . . .
H33A H 2.3269 0.6874 -0.0610 0.153 Uiso 1 1 calc R U . . .
H33B H 2.3175 0.5487 -0.0542 0.153 Uiso 1 1 calc R U . . .
C34A C 2.4918(12) 0.6024(10) -0.0799(4) 0.081(3) Uani 1 1 d . . . . .
H34A H 2.5412 0.6758 -0.0775 0.097 Uiso 1 1 calc R U . . .
C35A C 2.5649(13) 0.4962(12) -0.0589(5) 0.099(4) Uani 1 1 d . . . . .
H35A H 2.5844 0.5064 -0.0185 0.148 Uiso 1 1 calc R U . . .
H35B H 2.6395 0.4901 -0.0809 0.148 Uiso 1 1 calc R U . . .
H35C H 2.5175 0.4242 -0.0640 0.148 Uiso 1 1 calc R U . . .
C36A C 2.4510(10) 0.5819(10) -0.1401(4) 0.080(3) Uani 1 1 d . . . . .
H36A H 2.4067 0.6511 -0.1538 0.120 Uiso 1 1 calc R U . . .
H36B H 2.3983 0.5128 -0.1415 0.120 Uiso 1 1 calc R U . . .
H36C H 2.5212 0.5686 -0.1645 0.120 Uiso 1 1 calc R U . . .
C37A C 2.1844(9) 0.4568(14) 0.0724(4) 0.096(4) Uani 1 1 d . . . . .
H37A H 2.2561 0.4267 0.0531 0.143 Uiso 1 1 calc R U . . .
H37B H 2.1181 0.4007 0.0678 0.143 Uiso 1 1 calc R U . . .
H37C H 2.2019 0.4672 0.1130 0.143 Uiso 1 1 calc R U . . .
S1B S 0.79814(18) 0.25201(17) 0.29790(8) 0.0483(4) Uani 1 1 d . . . . .
C2B C 0.9380(7) 0.3218(6) 0.3013(3) 0.0438(17) Uani 1 1 d . . . . .
N3B N 0.9481(6) 0.4018(7) 0.3399(3) 0.0560(17) Uani 1 1 d . . . . .
C4B C 0.8420(7) 0.4103(7) 0.3711(3) 0.0498(18) Uani 1 1 d . . . . .
C5B C 0.8266(7) 0.4982(8) 0.4182(3) 0.058(2) Uani 1 1 d . . . . .
H5BA H 0.8166 0.5778 0.4018 0.070 Uiso 1 1 calc R U . . .
H5BB H 0.8995 0.4986 0.4425 0.070 Uiso 1 1 calc R U . . .
C6B C 0.7169(8) 0.4678(8) 0.4543(3) 0.056(2) Uani 1 1 d . . . . .
H6BA H 0.6999 0.5343 0.4803 0.068 Uiso 1 1 calc R U . . .
H6BB H 0.7360 0.3982 0.4780 0.068 Uiso 1 1 calc R U . . .
C7B C 0.6025(7) 0.4414(7) 0.4186(3) 0.0463(18) Uani 1 1 d . . . . .
C8B C 0.4947(8) 0.4109(8) 0.4578(3) 0.0515(19) Uani 1 1 d . . . . .
H8BA H 0.5234 0.3474 0.4840 0.062 Uiso 1 1 calc R U . . .
C9B C 0.4544(7) 0.5117(9) 0.4957(4) 0.059(2) Uani 1 1 d . . . . .
H9BA H 0.4358 0.5804 0.4714 0.071 Uiso 1 1 calc R U . . .
H9BB H 0.5222 0.5340 0.5209 0.071 Uiso 1 1 calc R U . . .
C10B C 0.3426(8) 0.4847(9) 0.5334(3) 0.064(2) Uani 1 1 d . . . . .
H10C H 0.3642 0.4246 0.5622 0.076 Uiso 1 1 calc R U . . .
H10D H 0.3181 0.5570 0.5538 0.076 Uiso 1 1 calc R U . . .
C11B C 0.2371(7) 0.4400(7) 0.4976(3) 0.0467(18) Uani 1 1 d . . . . .
C12B C 0.1313(8) 0.3821(7) 0.5315(3) 0.0491(18) Uani 1 1 d . . . . .
H12B H 0.1688 0.3339 0.5624 0.059 Uiso 1 1 calc R U . . .
C13B C 0.0767(8) 0.2937(7) 0.4876(3) 0.0517(19) Uani 1 1 d . . . . .
H13C H 0.0593 0.2174 0.5062 0.062 Uiso 1 1 calc R U . . .
H13D H 0.0009 0.3253 0.4715 0.062 Uiso 1 1 calc R U . . .
C14B C 0.1718(8) 0.2774(7) 0.4398(3) 0.055(2) Uani 1 1 d . . . . .
H14C H 0.1862 0.1930 0.4319 0.065 Uiso 1 1 calc R U . . .
H14D H 0.1463 0.3169 0.4042 0.065 Uiso 1 1 calc R U . . .
C15B C 0.2826(7) 0.3351(7) 0.4646(3) 0.0466(17) Uani 1 1 d . . . . .
H15B H 0.3139 0.2788 0.4938 0.056 Uiso 1 1 calc R U . . .
C16B C 0.3888(7) 0.3584(7) 0.4238(3) 0.0437(17) Uani 1 1 d . . . . .
H16B H 0.3625 0.4174 0.3948 0.052 Uiso 1 1 calc R U . . .
C17B C 0.4263(8) 0.2472(7) 0.3931(3) 0.0500(18) Uani 1 1 d . . . . .
H17C H 0.4214 0.1803 0.4199 0.060 Uiso 1 1 calc R U . . .
H17D H 0.3685 0.2320 0.3617 0.060 Uiso 1 1 calc R U . . .
C18B C 0.5502(7) 0.2519(7) 0.3689(3) 0.0484(17) Uani 1 1 d . . . . .
H18B H 0.5740 0.1900 0.3442 0.058 Uiso 1 1 calc R U . . .
C19B C 0.6297(8) 0.3368(7) 0.3795(3) 0.0499(19) Uani 1 1 d . . . . .
C20B C 0.7517(7) 0.3403(6) 0.3549(3) 0.0474(17) Uani 1 1 d . . . . .
C21B C 0.5767(8) 0.5515(7) 0.3817(3) 0.0533(19) Uani 1 1 d . . . . .
H21D H 0.5720 0.6211 0.4062 0.080 Uiso 1 1 calc R U . . .
H21E H 0.5001 0.5412 0.3615 0.080 Uiso 1 1 calc R U . . .
H21F H 0.6416 0.5620 0.3540 0.080 Uiso 1 1 calc R U . . .
C22B C 0.1886(8) 0.5384(7) 0.4590(3) 0.056(2) Uani 1 1 d . . . . .
H22D H 0.1540 0.6010 0.4825 0.084 Uiso 1 1 calc R U . . .
H22E H 0.1263 0.5064 0.4337 0.084 Uiso 1 1 calc R U . . .
H22F H 0.2545 0.5704 0.4360 0.084 Uiso 1 1 calc R U . . .
N23B N 1.0340(6) 0.2940(7) 0.2657(3) 0.0559(17) Uani 1 1 d . . . . .
H23B H 1.1049 0.3222 0.2754 0.067 Uiso 1 1 calc R U . . .
C24B C 1.0296(8) 0.2275(7) 0.2172(3) 0.055(2) Uani 1 1 d . . . . .
C25B C 1.1350(9) 0.2154(9) 0.1839(4) 0.071(3) Uani 1 1 d . . . . .
H25B H 1.2084 0.2521 0.1947 0.086 Uiso 1 1 calc R U . . .
C26B C 1.1270(11) 0.1488(11) 0.1353(4) 0.081(3) Uani 1 1 d . . . . .
H26B H 1.1963 0.1363 0.1125 0.097 Uiso 1 1 calc R U . . .
C27B C 1.0191(11) 0.1005(11) 0.1197(4) 0.077(3) Uani 1 1 d . . . . .
H27B H 1.0120 0.0581 0.0849 0.093 Uiso 1 1 calc R U . . .
C28B C 0.9198(9) 0.1140(9) 0.1552(4) 0.064(2) Uani 1 1 d . . . . .
H28B H 0.8462 0.0771 0.1449 0.077 Uiso 1 1 calc R U . . .
N29B N 0.9245(6) 0.1775(6) 0.2034(3) 0.0545(16) Uani 1 1 d . . . . .
C30B C 0.0350(8) 0.4596(7) 0.5600(3) 0.0512(19) Uani 1 1 d D . . . .
H30B H -0.0073 0.5042 0.5292 0.061 Uiso 1 1 calc R U . . .
C31B C -0.0597(8) 0.3819(8) 0.5904(4) 0.060(2) Uani 1 1 d D . . . .
H31C H -0.0899 0.3230 0.5628 0.072 Uiso 1 1 calc R U . . .
H31D H -0.0190 0.3386 0.6215 0.072 Uiso 1 1 calc R U . . .
C32B C -0.1664(8) 0.4464(8) 0.6151(4) 0.062(2) Uani 1 1 d D . . . .
H32C H -0.1375 0.4965 0.6468 0.074 Uiso 1 1 calc R U . . .
H32D H -0.1995 0.4992 0.5855 0.074 Uiso 1 1 calc R U . . .
C33B C -0.2670(8) 0.3705(8) 0.6370(3) 0.057(2) Uani 1 1 d D . . . .
H33C H -0.2343 0.3178 0.6669 0.069 Uiso 1 1 calc R U . . .
H33D H -0.2963 0.3203 0.6054 0.069 Uiso 1 1 calc R U . . .
C34B C -0.3738(9) 0.4376(8) 0.6618(4) 0.060(2) Uani 1 1 d . . . . .
H34B H -0.4007 0.4959 0.6325 0.072 Uiso 1 1 calc R U . . .
C35B C -0.4806(10) 0.3577(10) 0.6749(5) 0.087(3) Uani 1 1 d . . . . .
H35D H -0.5431 0.4031 0.6944 0.131 Uiso 1 1 calc R U . . .
H35E H -0.4541 0.2929 0.6994 0.131 Uiso 1 1 calc R U . . .
H35F H -0.5131 0.3259 0.6392 0.131 Uiso 1 1 calc R U . . .
C36B C -0.3383(10) 0.5067(10) 0.7156(4) 0.081(3) Uani 1 1 d . . . . .
H36D H -0.4098 0.5448 0.7316 0.121 Uiso 1 1 calc R U . . .
H36E H -0.2785 0.5667 0.7058 0.121 Uiso 1 1 calc R U . . .
H36F H -0.3039 0.4526 0.7438 0.121 Uiso 1 1 calc R U . . .
C37B C 0.0881(9) 0.5483(9) 0.6007(3) 0.065(2) Uani 1 1 d . . . . .
H37D H 0.0230 0.5913 0.6197 0.097 Uiso 1 1 calc R U . . .
H37E H 0.1388 0.6037 0.5796 0.097 Uiso 1 1 calc R U . . .
H37F H 0.1369 0.5075 0.6294 0.097 Uiso 1 1 calc R U . . .
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'
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
_geom_angle_publ_flag
C2A S1A C20A 88.3(4) . . ?
N3A C2A N23A 120.3(7) . . ?
N3A C2A S1A 116.2(6) . . ?
N23A C2A S1A 123.6(7) . . ?
C2A N3A C4A 109.8(6) . . ?
C20A C4A N3A 116.2(7) . . ?
C20A C4A C5A 121.7(7) . . ?
N3A C4A C5A 122.1(7) . . ?
C4A C5A C6A 108.9(7) . . ?
C4A C5A H5AA 109.9 . . ?
C6A C5A H5AA 109.9 . . ?
C4A C5A H5AB 109.9 . . ?
C6A C5A H5AB 109.9 . . ?
H5AA C5A H5AB 108.3 . . ?
C7A C6A C5A 114.8(7) . . ?
C7A C6A H6AA 108.6 . . ?
C5A C6A H6AA 108.6 . . ?
C7A C6A H6AB 108.6 . . ?
C5A C6A H6AB 108.6 . . ?
H6AA C6A H6AB 107.5 . . ?
C19A C7A C8A 110.1(6) . . ?
C19A C7A C6A 108.0(6) . . ?
C8A C7A C6A 110.7(6) . . ?
C19A C7A C21A 107.8(6) . . ?
C8A C7A C21A 111.4(6) . . ?
C6A C7A C21A 108.8(7) . . ?
C16A C8A C9A 112.2(7) . . ?
C16A C8A C7A 112.2(6) . . ?
C9A C8A C7A 113.5(7) . . ?
C16A C8A H8AA 106.1 . . ?
C9A C8A H8AA 106.1 . . ?
C7A C8A H8AA 106.1 . . ?
C8A C9A C10A 114.8(8) . . ?
C8A C9A H9AA 108.6 . . ?
C10A C9A H9AA 108.6 . . ?
C8A C9A H9AB 108.6 . . ?
C10A C9A H9AB 108.6 . . ?
H9AA C9A H9AB 107.6 . . ?
C11A C10A C9A 111.7(7) . . ?
C11A C10A H10A 109.3 . . ?
C9A C10A H10A 109.3 . . ?
C11A C10A H10B 109.3 . . ?
C9A C10A H10B 109.3 . . ?
H10A C10A H10B 107.9 . . ?
C15A C11A C10A 106.8(7) . . ?
C15A C11A C22A 112.7(7) . . ?
C10A C11A C22A 109.4(9) . . ?
C15A C11A C12A 101.1(8) . . ?
C10A C11A C12A 117.1(7) . . ?
C22A C11A C12A 109.5(7) . . ?
C30A C12A C11A 120.9(10) . . ?
C30A C12A C13A 111.0(8) . . ?
C11A C12A C13A 103.4(8) . . ?
C30A C12A H12A 106.9 . . ?
C11A C12A H12A 106.9 . . ?
C13A C12A H12A 106.9 . . ?
C12A C13A C14A 106.7(9) . . ?
C12A C13A H13A 110.4 . . ?
C14A C13A H13A 110.4 . . ?
C12A C13A H13B 110.4 . . ?
C14A C13A H13B 110.4 . . ?
H13A C13A H13B 108.6 . . ?
C15A C14A C13A 104.2(9) . . ?
C15A C14A H14A 110.9 . . ?
C13A C14A H14A 110.9 . . ?
C15A C14A H14B 110.9 . . ?
C13A C14A H14B 110.9 . . ?
H14A C14A H14B 108.9 . . ?
C16A C15A C14A 118.2(7) . . ?
C16A C15A C11A 114.8(8) . . ?
C14A C15A C11A 104.3(7) . . ?
C16A C15A H15A 106.2 . . ?
C14A C15A H15A 106.2 . . ?
C11A C15A H15A 106.2 . . ?
C17A C16A C15A 110.9(7) . . ?
C17A C16A C8A 110.1(6) . . ?
C15A C16A C8A 110.0(7) . . ?
C17A C16A H16A 108.6 . . ?
C15A C16A H16A 108.6 . . ?
C8A C16A H16A 108.6 . . ?
C18A C17A C16A 114.1(7) . . ?
C18A C17A H17A 108.7 . . ?
C16A C17A H17A 108.7 . . ?
C18A C17A H17B 108.7 . . ?
C16A C17A H17B 108.7 . . ?
H17A C17A H17B 107.6 . . ?
C19A C18A C17A 124.5(7) . . ?
C19A C18A H18A 117.8 . . ?
C17A C18A H18A 117.8 . . ?
C18A C19A C20A 123.2(7) . . ?
C18A C19A C7A 122.1(7) . . ?
C20A C19A C7A 114.7(7) . . ?
C4A C20A C19A 126.7(7) . . ?
C4A C20A S1A 109.5(6) . . ?
C19A C20A S1A 123.7(6) . . ?
C7A C21A H21A 109.5 . . ?
C7A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C7A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C11A C22A H22A 109.5 . . ?
C11A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C11A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C2A N23A C24A 125.7(7) . . ?
C2A N23A H23A 117.1 . . ?
C24A N23A H23A 117.1 . . ?
N29A C24A N23A 117.6(7) . . ?
N29A C24A C25A 123.7(8) . . ?
N23A C24A C25A 118.6(8) . . ?
C26A C25A C24A 118.1(9) . . ?
C26A C25A H25A 120.9 . . ?
C24A C25A H25A 120.9 . . ?
C25A C26A C27A 120.0(9) . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C26A C27A C28A 117.2(9) . . ?
C26A C27A H27A 121.4 . . ?
C28A C27A H27A 121.4 . . ?
N29A C28A C27A 123.8(9) . . ?
N29A C28A H28A 118.1 . . ?
C27A C28A H28A 118.1 . . ?
C24A N29A C28A 117.1(8) . . ?
C37A C30A C31A 111.8(9) . . ?
C37A C30A C12A 110.7(8) . . ?
C31A C30A C12A 109.9(10) . . ?
C37A C30A H30A 108.1 . . ?
C31A C30A H30A 108.1 . . ?
C12A C30A H30A 108.1 . . ?
C32A C31A C30A 122.1(15) . . ?
C32A C31A H31A 106.8 . . ?
C30A C31A H31A 106.8 . . ?
C32A C31A H31B 106.8 . . ?
C30A C31A H31B 106.8 . . ?
H31A C31A H31B 106.7 . . ?
C33A C32A C31A 122.4(15) . . ?
C33A C32A H32A 106.7 . . ?
C31A C32A H32A 106.7 . . ?
C33A C32A H32B 106.7 . . ?
C31A C32A H32B 106.7 . . ?
H32A C32A H32B 106.6 . . ?
C32A C33A C34A 122.1(15) . . ?
C32A C33A H33A 106.8 . . ?
C34A C33A H33A 106.8 . . ?
C32A C33A H33B 106.8 . . ?
C34A C33A H33B 106.8 . . ?
H33A C33A H33B 106.6 . . ?
C36A C34A C35A 109.8(9) . . ?
C36A C34A C33A 103.9(11) . . ?
C35A C34A C33A 111.9(10) . . ?
C36A C34A H34A 110.4 . . ?
C35A C34A H34A 110.4 . . ?
C33A C34A H34A 110.4 . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C34A C36A H36A 109.5 . . ?
C34A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C34A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C30A C37A H37A 109.5 . . ?
C30A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C30A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C2B S1B C20B 88.2(4) . . ?
N3B C2B N23B 121.1(7) . . ?
N3B C2B S1B 115.4(6) . . ?
N23B C2B S1B 123.5(6) . . ?
C2B N3B C4B 110.3(7) . . ?
C20B C4B N3B 116.5(7) . . ?
C20B C4B C5B 121.3(7) . . ?
N3B C4B C5B 122.1(7) . . ?
C4B C5B C6B 110.6(7) . . ?
C4B C5B H5BA 109.5 . . ?
C6B C5B H5BA 109.5 . . ?
C4B C5B H5BB 109.5 . . ?
C6B C5B H5BB 109.5 . . ?
H5BA C5B H5BB 108.1 . . ?
C5B C6B C7B 113.5(6) . . ?
C5B C6B H6BA 108.9 . . ?
C7B C6B H6BA 108.9 . . ?
C5B C6B H6BB 108.9 . . ?
C7B C6B H6BB 108.9 . . ?
H6BA C6B H6BB 107.7 . . ?
C19B C7B C21B 109.2(6) . . ?
C19B C7B C6B 108.1(7) . . ?
C21B C7B C6B 107.3(7) . . ?
C19B C7B C8B 109.6(7) . . ?
C21B C7B C8B 111.7(7) . . ?
C6B C7B C8B 110.8(6) . . ?
C9B C8B C16B 111.7(7) . . ?
C9B C8B C7B 114.1(7) . . ?
C16B C8B C7B 111.6(6) . . ?
C9B C8B H8BA 106.3 . . ?
C16B C8B H8BA 106.3 . . ?
C7B C8B H8BA 106.3 . . ?
C8B C9B C10B 114.8(8) . . ?
C8B C9B H9BA 108.6 . . ?
C10B C9B H9BA 108.6 . . ?
C8B C9B H9BB 108.6 . . ?
C10B C9B H9BB 108.6 . . ?
H9BA C9B H9BB 107.5 . . ?
C11B C10B C9B 111.5(6) . . ?
C11B C10B H10C 109.3 . . ?
C9B C10B H10C 109.3 . . ?
C11B C10B H10D 109.3 . . ?
C9B C10B H10D 109.3 . . ?
H10C C10B H10D 108.0 . . ?
C15B C11B C10B 106.7(7) . . ?
C15B C11B C22B 112.9(6) . . ?
C10B C11B C22B 110.5(7) . . ?
C15B C11B C12B 100.5(6) . . ?
C10B C11B C12B 115.9(6) . . ?
C22B C11B C12B 110.0(7) . . ?
C30B C12B C13B 112.7(7) . . ?
C30B C12B C11B 120.2(6) . . ?
C13B C12B C11B 103.0(6) . . ?
C30B C12B H12B 106.7 . . ?
C13B C12B H12B 106.7 . . ?
C11B C12B H12B 106.7 . . ?
C14B C13B C12B 106.9(6) . . ?
C14B C13B H13C 110.3 . . ?
C12B C13B H13C 110.3 . . ?
C14B C13B H13D 110.3 . . ?
C12B C13B H13D 110.3 . . ?
H13C C13B H13D 108.6 . . ?
C15B C14B C13B 102.9(6) . . ?
C15B C14B H14C 111.2 . . ?
C13B C14B H14C 111.2 . . ?
C15B C14B H14D 111.2 . . ?
C13B C14B H14D 111.2 . . ?
H14C C14B H14D 109.1 . . ?
C11B C15B C14B 105.6(7) . . ?
C11B C15B C16B 116.1(6) . . ?
C14B C15B C16B 117.3(6) . . ?
C11B C15B H15B 105.6 . . ?
C14B C15B H15B 105.6 . . ?
C16B C15B H15B 105.6 . . ?
C17B C16B C8B 111.2(7) . . ?
C17B C16B C15B 111.3(6) . . ?
C8B C16B C15B 109.2(6) . . ?
C17B C16B H16B 108.3 . . ?
C8B C16B H16B 108.3 . . ?
C15B C16B H16B 108.3 . . ?
C18B C17B C16B 114.0(7) . . ?
C18B C17B H17C 108.8 . . ?
C16B C17B H17C 108.8 . . ?
C18B C17B H17D 108.8 . . ?
C16B C17B H17D 108.8 . . ?
H17C C17B H17D 107.6 . . ?
C19B C18B C17B 124.6(7) . . ?
C19B C18B H18B 117.7 . . ?
C17B C18B H18B 117.7 . . ?
C18B C19B C20B 123.8(8) . . ?
C18B C19B C7B 122.9(8) . . ?
C20B C19B C7B 113.4(7) . . ?
C4B C20B C19B 126.5(8) . . ?
C4B C20B S1B 109.7(6) . . ?
C19B C20B S1B 123.8(6) . . ?
C7B C21B H21D 109.5 . . ?
C7B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C7B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C11B C22B H22D 109.5 . . ?
C11B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C11B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C24B N23B C2B 126.8(7) . . ?
C24B N23B H23B 116.6 . . ?
C2B N23B H23B 116.6 . . ?
N29B C24B N23B 117.8(7) . . ?
N29B C24B C25B 123.1(8) . . ?
N23B C24B C25B 119.0(8) . . ?
C26B C25B C24B 117.4(9) . . ?
C26B C25B H25B 121.3 . . ?
C24B C25B H25B 121.3 . . ?
C27B C26B C25B 120.0(10) . . ?
C27B C26B H26B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C26B C27B C28B 119.3(9) . . ?
C26B C27B H27B 120.4 . . ?
C28B C27B H27B 120.4 . . ?
N29B C28B C27B 122.4(10) . . ?
N29B C28B H28B 118.8 . . ?
C27B C28B H28B 118.8 . . ?
C24B N29B C28B 117.7(8) . . ?
C37B C30B C12B 112.7(8) . . ?
C37B C30B C31B 110.7(7) . . ?
C12B C30B C31B 110.3(7) . . ?
C37B C30B H30B 107.6 . . ?
C12B C30B H30B 107.6 . . ?
C31B C30B H30B 107.6 . . ?
C32B C31B C30B 115.8(7) . . ?
C32B C31B H31C 108.3 . . ?
C30B C31B H31C 108.3 . . ?
C32B C31B H31D 108.3 . . ?
C30B C31B H31D 108.3 . . ?
H31C C31B H31D 107.4 . . ?
C33B C32B C31B 116.0(7) . . ?
C33B C32B H32C 108.3 . . ?
C31B C32B H32C 108.3 . . ?
C33B C32B H32D 108.3 . . ?
C31B C32B H32D 108.3 . . ?
H32C C32B H32D 107.4 . . ?
C32B C33B C34B 115.0(7) . . ?
C32B C33B H33C 108.5 . . ?
C34B C33B H33C 108.5 . . ?
C32B C33B H33D 108.5 . . ?
C34B C33B H33D 108.5 . . ?
H33C C33B H33D 107.5 . . ?
C35B C34B C33B 112.6(8) . . ?
C35B C34B C36B 109.6(8) . . ?
C33B C34B C36B 111.7(8) . . ?
C35B C34B H34B 107.6 . . ?
C33B C34B H34B 107.6 . . ?
C36B C34B H34B 107.6 . . ?
C34B C35B H35D 109.5 . . ?
C34B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C34B C36B H36D 109.5 . . ?
C34B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C34B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C30B C37B H37D 109.5 . . ?
C30B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C30B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 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
S1A C2A 1.741(8) . ?
S1A C20A 1.750(7) . ?
C2A N3A 1.295(11) . ?
C2A N23A 1.385(10) . ?
N3A C4A 1.392(10) . ?
C4A C20A 1.358(11) . ?
C4A C5A 1.504(11) . ?
C5A C6A 1.557(12) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A C7A 1.544(10) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A C19A 1.538(10) . ?
C7A C8A 1.543(11) . ?
C7A C21A 1.553(10) . ?
C8A C16A 1.539(10) . ?
C8A C9A 1.540(11) . ?
C8A H8AA 1.0000 . ?
C9A C10A 1.542(13) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A C11A 1.536(13) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C15A 1.535(12) . ?
C11A C22A 1.542(12) . ?
C11A C12A 1.549(13) . ?
C12A C30A 1.548(13) . ?
C12A C13A 1.550(15) . ?
C12A H12A 1.0000 . ?
C13A C14A 1.555(13) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.526(13) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.519(11) . ?
C15A H15A 1.0000 . ?
C16A C17A 1.517(11) . ?
C16A H16A 1.0000 . ?
C17A C18A 1.508(11) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.334(11) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.449(11) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
N23A C24A 1.385(10) . ?
N23A H23A 0.8800 . ?
C24A N29A 1.315(10) . ?
C24A C25A 1.408(11) . ?
C25A C26A 1.349(13) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.385(14) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.404(13) . ?
C27A H27A 0.9500 . ?
C28A N29A 1.326(11) . ?
C28A H28A 0.9500 . ?
C30A C37A 1.537(17) . ?
C30A C31A 1.542(15) . ?
C30A H30A 1.0000 . ?
C31A C32A 1.470(14) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.317(15) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A C34A 1.610(17) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A C36A 1.502(15) . ?
C34A C35A 1.536(16) . ?
C34A H34A 1.0000 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
S1B C2B 1.747(8) . ?
S1B C20B 1.751(8) . ?
C2B N3B 1.289(10) . ?
C2B N23B 1.393(10) . ?
N3B C4B 1.392(11) . ?
C4B C20B 1.336(11) . ?
C4B C5B 1.500(11) . ?
C5B C6B 1.525(11) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C6B C7B 1.551(11) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B C19B 1.532(11) . ?
C7B C21B 1.549(11) . ?
C7B C8B 1.553(11) . ?
C8B C9B 1.518(12) . ?
C8B C16B 1.541(11) . ?
C8B H8BA 1.0000 . ?
C9B C10B 1.556(11) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B C11B 1.527(11) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C15B 1.510(11) . ?
C11B C22B 1.538(11) . ?
C11B C12B 1.565(10) . ?
C12B C30B 1.539(11) . ?
C12B C13B 1.562(11) . ?
C12B H12B 1.0000 . ?
C13B C14B 1.553(10) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.510(11) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.545(10) . ?
C15B H15B 1.0000 . ?
C16B C17B 1.514(11) . ?
C16B H16B 1.0000 . ?
C17B C18B 1.491(11) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.332(12) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.474(12) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
N23B C24B 1.366(10) . ?
N23B H23B 0.8800 . ?
C24B N29B 1.339(10) . ?
C24B C25B 1.417(12) . ?
C25B C26B 1.372(14) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.368(15) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.392(14) . ?
C27B H27B 0.9500 . ?
C28B N29B 1.343(11) . ?
C28B H28B 0.9500 . ?
C30B C37B 1.509(12) . ?
C30B C31B 1.549(11) . ?
C30B H30B 1.0000 . ?
C31B C32B 1.511(11) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.503(11) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B C34B 1.527(13) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B C35B 1.526(13) . ?
C34B C36B 1.540(13) . ?
C34B H34B 1.0000 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 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
N23A H23A N3B 0.88 2.05 2.925(10) 170.7 .
N23B H23B N3A 0.88 2.27 3.024(9) 144.0 .
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
C20A S1A C2A N3A -1.3(6) . . . . ?
C20A S1A C2A N23A 178.8(7) . . . . ?
N23A C2A N3A C4A -178.2(7) . . . . ?
S1A C2A N3A C4A 1.9(8) . . . . ?
C2A N3A C4A C20A -1.8(10) . . . . ?
C2A N3A C4A C5A 178.2(8) . . . . ?
C20A C4A C5A C6A 17.3(11) . . . . ?
N3A C4A C5A C6A -162.7(8) . . . . ?
C4A C5A C6A C7A -47.9(10) . . . . ?
C5A C6A C7A C19A 58.3(9) . . . . ?
C5A C6A C7A C8A 178.8(7) . . . . ?
C5A C6A C7A C21A -58.4(9) . . . . ?
C19A C7A C8A C16A -48.8(8) . . . . ?
C6A C7A C8A C16A -168.1(6) . . . . ?
C21A C7A C8A C16A 70.7(8) . . . . ?
C19A C7A C8A C9A -177.3(6) . . . . ?
C6A C7A C8A C9A 63.4(8) . . . . ?
C21A C7A C8A C9A -57.8(8) . . . . ?
C16A C8A C9A C10A 47.4(10) . . . . ?
C7A C8A C9A C10A 176.0(7) . . . . ?
C8A C9A C10A C11A -52.1(10) . . . . ?
C9A C10A C11A C15A 55.7(10) . . . . ?
C9A C10A C11A C22A -66.6(10) . . . . ?
C9A C10A C11A C12A 168.1(8) . . . . ?
C15A C11A C12A C30A -164.6(7) . . . . ?
C10A C11A C12A C30A 79.9(10) . . . . ?
C22A C11A C12A C30A -45.4(12) . . . . ?
C15A C11A C12A C13A -39.8(8) . . . . ?
C10A C11A C12A C13A -155.3(8) . . . . ?
C22A C11A C12A C13A 79.4(9) . . . . ?
C30A C12A C13A C14A 151.7(9) . . . . ?
C11A C12A C13A C14A 20.7(10) . . . . ?
C12A C13A C14A C15A 6.7(11) . . . . ?
C13A C14A C15A C16A -161.0(8) . . . . ?
C13A C14A C15A C11A -32.0(10) . . . . ?
C10A C11A C15A C16A -61.1(9) . . . . ?
C22A C11A C15A C16A 59.1(10) . . . . ?
C12A C11A C15A C16A 175.9(6) . . . . ?
C10A C11A C15A C14A 167.9(7) . . . . ?
C22A C11A C15A C14A -71.8(10) . . . . ?
C12A C11A C15A C14A 45.0(8) . . . . ?
C14A C15A C16A C17A -56.2(10) . . . . ?
C11A C15A C16A C17A 179.9(6) . . . . ?
C14A C15A C16A C8A -178.3(7) . . . . ?
C11A C15A C16A C8A 57.8(8) . . . . ?
C9A C8A C16A C17A -170.7(7) . . . . ?
C7A C8A C16A C17A 60.0(9) . . . . ?
C9A C8A C16A C15A -48.2(9) . . . . ?
C7A C8A C16A C15A -177.4(6) . . . . ?
C15A C16A C17A C18A -161.2(7) . . . . ?
C8A C16A C17A C18A -39.1(10) . . . . ?
C16A C17A C18A C19A 10.3(12) . . . . ?
C17A C18A C19A C20A 177.1(7) . . . . ?
C17A C18A C19A C7A 0.2(13) . . . . ?
C8A C7A C19A C18A 19.1(10) . . . . ?
C6A C7A C19A C18A 140.0(8) . . . . ?
C21A C7A C19A C18A -102.7(9) . . . . ?
C8A C7A C19A C20A -158.1(6) . . . . ?
C6A C7A C19A C20A -37.2(9) . . . . ?
C21A C7A C19A C20A 80.1(8) . . . . ?
N3A C4A C20A C19A -179.0(7) . . . . ?
C5A C4A C20A C19A 0.9(13) . . . . ?
N3A C4A C20A S1A 0.9(9) . . . . ?
C5A C4A C20A S1A -179.1(7) . . . . ?
C18A C19A C20A C4A -167.4(8) . . . . ?
C7A C19A C20A C4A 9.8(11) . . . . ?
C18A C19A C20A S1A 12.7(11) . . . . ?
C7A C19A C20A S1A -170.1(5) . . . . ?
C2A S1A C20A C4A 0.1(6) . . . . ?
C2A S1A C20A C19A -179.9(7) . . . . ?
N3A C2A N23A C24A -173.1(7) . . . . ?
S1A C2A N23A C24A 6.8(11) . . . . ?
C2A N23A C24A N29A -10.7(12) . . . . ?
C2A N23A C24A C25A 169.6(8) . . . . ?
N29A C24A C25A C26A -1.9(13) . . . . ?
N23A C24A C25A C26A 177.7(8) . . . . ?
C24A C25A C26A C27A 1.1(14) . . . . ?
C25A C26A C27A C28A -0.7(14) . . . . ?
C26A C27A C28A N29A 0.9(14) . . . . ?
N23A C24A N29A C28A -177.5(7) . . . . ?
C25A C24A N29A C28A 2.1(12) . . . . ?
C27A C28A N29A C24A -1.6(13) . . . . ?
C11A C12A C30A C37A -58.2(12) . . . . ?
C13A C12A C30A C37A -179.5(9) . . . . ?
C11A C12A C30A C31A 177.8(8) . . . . ?
C13A C12A C30A C31A 56.5(10) . . . . ?
C37A C30A C31A C32A 57.5(13) . . . . ?
C12A C30A C31A C32A -179.2(10) . . . . ?
C30A C31A C32A C33A 68(2) . . . . ?
C31A C32A C33A C34A 171.1(15) . . . . ?
C32A C33A C34A C36A 175.4(17) . . . . ?
C32A C33A C34A C35A 57(2) . . . . ?
C20B S1B C2B N3B -0.5(6) . . . . ?
C20B S1B C2B N23B 178.8(7) . . . . ?
N23B C2B N3B C4B -177.9(7) . . . . ?
S1B C2B N3B C4B 1.5(9) . . . . ?
C2B N3B C4B C20B -2.1(10) . . . . ?
C2B N3B C4B C5B -178.6(8) . . . . ?
C20B C4B C5B C6B 18.1(11) . . . . ?
N3B C4B C5B C6B -165.5(8) . . . . ?
C4B C5B C6B C7B -48.2(10) . . . . ?
C5B C6B C7B C19B 59.7(9) . . . . ?
C5B C6B C7B C21B -58.0(9) . . . . ?
C5B C6B C7B C8B 179.9(7) . . . . ?
C19B C7B C8B C9B -176.1(7) . . . . ?
C21B C7B C8B C9B -54.9(9) . . . . ?
C6B C7B C8B C9B 64.7(10) . . . . ?
C19B C7B C8B C16B -48.2(9) . . . . ?
C21B C7B C8B C16B 73.0(8) . . . . ?
C6B C7B C8B C16B -167.5(7) . . . . ?
C16B C8B C9B C10B 49.5(10) . . . . ?
C7B C8B C9B C10B 177.3(7) . . . . ?
C8B C9B C10B C11B -53.7(11) . . . . ?
C9B C10B C11B C15B 55.2(10) . . . . ?
C9B C10B C11B C22B -67.9(10) . . . . ?
C9B C10B C11B C12B 166.1(8) . . . . ?
C15B C11B C12B C30B -164.0(7) . . . . ?
C10B C11B C12B C30B 81.4(10) . . . . ?
C22B C11B C12B C30B -44.8(9) . . . . ?
C15B C11B C12B C13B -37.6(8) . . . . ?
C10B C11B C12B C13B -152.2(8) . . . . ?
C22B C11B C12B C13B 81.6(7) . . . . ?
C30B C12B C13B C14B 147.4(7) . . . . ?
C11B C12B C13B C14B 16.4(9) . . . . ?
C12B C13B C14B C15B 11.4(9) . . . . ?
C10B C11B C15B C14B 168.2(6) . . . . ?
C22B C11B C15B C14B -70.2(8) . . . . ?
C12B C11B C15B C14B 46.9(7) . . . . ?
C10B C11B C15B C16B -60.0(8) . . . . ?
C22B C11B C15B C16B 61.6(9) . . . . ?
C12B C11B C15B C16B 178.7(6) . . . . ?
C13B C14B C15B C11B -36.6(8) . . . . ?
C13B C14B C15B C16B -167.7(7) . . . . ?
C9B C8B C16B C17B -171.6(7) . . . . ?
C7B C8B C16B C17B 59.2(9) . . . . ?
C9B C8B C16B C15B -48.4(9) . . . . ?
C7B C8B C16B C15B -177.5(7) . . . . ?
C11B C15B C16B C17B -179.8(7) . . . . ?
C14B C15B C16B C17B -53.8(9) . . . . ?
C11B C15B C16B C8B 57.0(9) . . . . ?
C14B C15B C16B C8B -176.9(7) . . . . ?
C8B C16B C17B C18B -38.4(9) . . . . ?
C15B C16B C17B C18B -160.4(6) . . . . ?
C16B C17B C18B C19B 9.5(11) . . . . ?
C17B C18B C19B C20B -179.6(7) . . . . ?
C17B C18B C19B C7B 0.0(12) . . . . ?
C21B C7B C19B C18B -103.1(9) . . . . ?
C6B C7B C19B C18B 140.4(8) . . . . ?
C8B C7B C19B C18B 19.6(10) . . . . ?
C21B C7B C19B C20B 76.5(8) . . . . ?
C6B C7B C19B C20B -39.9(9) . . . . ?
C8B C7B C19B C20B -160.8(7) . . . . ?
N3B C4B C20B C19B -177.3(7) . . . . ?
C5B C4B C20B C19B -0.7(13) . . . . ?
N3B C4B C20B S1B 1.7(9) . . . . ?
C5B C4B C20B S1B 178.3(6) . . . . ?
C18B C19B C20B C4B -167.6(8) . . . . ?
C7B C19B C20B C4B 12.8(11) . . . . ?
C18B C19B C20B S1B 13.6(11) . . . . ?
C7B C19B C20B S1B -166.0(5) . . . . ?
C2B S1B C20B C4B -0.7(6) . . . . ?
C2B S1B C20B C19B 178.3(7) . . . . ?
N3B C2B N23B C24B -167.5(8) . . . . ?
S1B C2B N23B C24B 13.2(12) . . . . ?
C2B N23B C24B N29B -4.0(12) . . . . ?
C2B N23B C24B C25B 175.4(8) . . . . ?
N29B C24B C25B C26B -0.1(15) . . . . ?
N23B C24B C25B C26B -179.5(9) . . . . ?
C24B C25B C26B C27B 2.3(16) . . . . ?
C25B C26B C27B C28B -3.6(17) . . . . ?
C26B C27B C28B N29B 2.9(16) . . . . ?
N23B C24B N29B C28B 178.7(8) . . . . ?
C25B C24B N29B C28B -0.7(13) . . . . ?
C27B C28B N29B C24B -0.8(13) . . . . ?
C13B C12B C30B C37B -177.7(7) . . . . ?
C11B C12B C30B C37B -56.0(10) . . . . ?
C13B C12B C30B C31B 57.9(9) . . . . ?
C11B C12B C30B C31B 179.7(7) . . . . ?
C37B C30B C31B C32B 60.4(11) . . . . ?
C12B C30B C31B C32B -174.1(7) . . . . ?
C30B C31B C32B C33B 171.4(7) . . . . ?
C31B C32B C33B C34B -179.9(7) . . . . ?
C32B C33B C34B C35B 171.2(8) . . . . ?
C32B C33B C34B C36B -64.9(10) . . . . ?
