#------------------------------------------------------------------------------
#$Date: 2022-02-04 22:04:10 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272785 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/41/7244100.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_7244100
loop_
_publ_author_name
'Dubey, Gurudutt'
'Mahawar, Nutan'
'Singh, Tejender'
'Saha, Nirjhar'
'Sahoo, Subash C.'
'Bharatam, Prasad V.'
_publ_section_title
;
 Thiazetidin-2-ylidenes as four membered N-heterocyclic carbenes:
 theoretical studies and the generation of complexes with N⁺
 center.
;
_journal_issue                   2
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              629
_journal_page_last               633
_journal_paper_doi               10.1039/d1cp04732a
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C17 H16 N3 S2, C F3 O3 S'
_chemical_formula_sum            'C18 H16 F3 N3 O3 S3'
_chemical_formula_weight         475.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-07-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-12 deposited with the CCDC.	2021-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                107.755(2)
_cell_angle_beta                 96.663(2)
_cell_angle_gamma                92.537(2)
_cell_formula_units_Z            4
_cell_length_a                   10.4325(2)
_cell_length_b                   11.4030(3)
_cell_length_c                   18.4984(4)
_cell_measurement_reflns_used    13406
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7190
_cell_measurement_theta_min      3.3680
_cell_volume                     2074.24(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00  57.00   0.50   12.00    --   -9.79  25.00 107.00   74
  2  ω    -64.00 -39.00   0.50   12.00    --   -9.79 -25.00 -55.00   50
  3  ω    -58.00  19.00   0.50   12.00    --   10.07 -25.00 -55.00  154
  4  ω      3.00  49.00   0.50   12.00    --   10.07  25.00 107.00   92
  5  ω    -17.00   9.00   0.50   12.00    --   -9.79  57.00 -90.00   52
  6  ω    -58.00  -3.00   0.50   12.00    --   -9.79 125.00-180.00  110
  7  ω    -58.00  -4.00   0.50   12.00    --   -9.79 125.00   0.00  108
  8  ω    -19.00  61.00   0.50   12.00    --   -9.79  19.00-150.00  160
  9  ω    -57.00  -3.00   0.50   12.00    --   -9.79 125.00  90.00  108
 10  ω      4.00  35.00   0.50   12.00    --   10.07 -99.00-150.00   62
 11  ω     14.00  40.00   0.50   12.00    --   10.07-125.00   0.00   52
 12  ω    -17.00   8.00   0.50   12.00    --   10.07 -99.00-120.00   50
 13  ω    -19.00  43.00   0.50   12.00    --   10.07 -99.00 -60.00  124
 14  ω     17.00  42.00   0.50   12.00    --   10.07-125.00 120.00   50
 15  ω    -54.00  23.00   0.50   12.00    --   10.07 -38.00  60.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28811
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.569
_diffrn_reflns_theta_min         3.255
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       rod
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         8561
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0516
_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)+(0.0455P)²+0.7585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1287
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5517
_reflns_number_total             8561
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cp04732a2.cif
_cod_data_source_block           dn6
_cod_depositor_comments          'Adding full bibliography for 7244100.cif.'
_cod_original_cell_volume        2074.24(8)
_cod_database_code               7244100
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 F4, F4A, F5, F5A, F6, F6A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C17B, C16B, C15B, C14B, C13A, C12A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C17A, C16A, C15A, C14A, C13A, C12A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3. Others
 Fixed Sof: F6A(0.4) C17A(0.6) H17A(0.6) F4A(0.7) O4A(0.5) O6(0.5) C16A(0.6)
 H16A(0.6) F5A(0.6) C14A(0.6) H14A(0.6) C15A(0.6) H15A(0.6) C14B(0.4) H14B(0.4)
 C15B(0.4) H15B(0.4) C16B(0.4) H16B(0.4) C17B(0.4) H17B(0.4) F4(0.3) F5(0.4)
 F6(0.6) O6A(0.5) O5A(0.3) O5(0.7) O4(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C11(H11C,H11D), C2(H2A,H2B), C2A(H2AA,H2AB), C11A(H11A,H11B)
4.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C5A(H5A), C13(H13), C5(H5), C8A(H8A), C8(H8), C15(H15), C16(H16),
 C6A(H6A), C14(H14), C7(H7), C13A(H13A), C7A(H7A), C6(H6), C17A(H17A),
 C16A(H16A), C14A(H14A), C15A(H15A), C14B(H14B), C15B(H15B), C16B(H16B),
 C17B(H17B)
4.c Idealised Me refined as rotating group:
 C10(H10D,H10E,H10F), C10A(H10A,H10B,H10C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
S4 S 0.35794(7) 0.51810(6) 0.31279(4) 0.0601(2) Uani 1 1 d . . . . .
S5 S 0.12365(8) 0.72490(7) -0.04265(4) 0.0631(2) Uani 1 1 d . . . . .
S2 S 0.61740(8) 0.59882(7) 0.19339(4) 0.0639(2) Uani 1 1 d . . . . .
S1 S 0.37490(7) 0.55628(7) 0.06971(4) 0.0623(2) Uani 1 1 d . . . . .
S3 S 0.58949(8) 0.45748(7) 0.41452(4) 0.0661(2) Uani 1 1 d . . . . .
S6 S 0.22819(10) 0.78836(9) 0.54991(6) 0.0851(3) Uani 1 1 d . . . . .
N2 N 0.2994(2) 0.3499(2) 0.03828(12) 0.0554(5) Uani 1 1 d . . . . .
N3 N 0.6698(2) 0.3931(2) 0.21337(12) 0.0534(5) Uani 1 1 d . . . . .
N1A N 0.5406(2) 0.6999(2) 0.40819(12) 0.0573(6) Uani 1 1 d . . . . .
N3A N 0.3762(2) 0.7496(2) 0.33119(12) 0.0560(6) Uani 1 1 d . . . . .
N1 N 0.4841(2) 0.3700(2) 0.12715(12) 0.0540(5) Uani 1 1 d . . . . .
F3 F 0.2880(2) 0.9186(2) -0.00725(14) 0.1173(8) Uani 1 1 d . . . . .
F1 F 0.2519(2) 0.8592(2) 0.08678(12) 0.1166(8) Uani 1 1 d . . . . .
O1 O 0.2316(2) 0.6532(2) -0.05617(13) 0.0876(7) Uani 1 1 d . . . . .
O2 O 0.0361(2) 0.6859(2) 0.00081(12) 0.0869(7) Uani 1 1 d . . . . .
N2A N 0.7037(2) 0.6443(2) 0.48630(13) 0.0665(6) Uani 1 1 d . . . . .
F2 F 0.1120(3) 0.9538(2) 0.03907(16) 0.1377(9) Uani 1 1 d . . . . .
O3 O 0.0649(3) 0.7558(3) -0.10705(13) 0.1070(8) Uani 1 1 d . . . . .
C12 C 0.2866(3) 0.1569(2) -0.06759(15) 0.0536(7) Uani 1 1 d . . . . .
C3 C 0.5832(3) 0.4405(2) 0.17373(14) 0.0509(6) Uani 1 1 d . . . . .
C3A C 0.4354(3) 0.6656(2) 0.35667(14) 0.0516(6) Uani 1 1 d . . . . .
C1 C 0.4005(3) 0.4139(2) 0.08610(14) 0.0503(6) Uani 1 1 d . . . . .
C9A C 0.2684(3) 0.7016(3) 0.27573(15) 0.0581(7) Uani 1 1 d . . . . .
C1A C 0.6013(3) 0.6190(3) 0.43306(15) 0.0542(7) Uani 1 1 d . . . . .
C4A C 0.2446(3) 0.5757(3) 0.25877(14) 0.0559(7) Uani 1 1 d . . . . .
C12A C 0.7656(3) 0.7879(2) 0.61602(16) 0.0608(6) Uani 1 1 d . . . . .
C9 C 0.7669(3) 0.4791(3) 0.26093(15) 0.0567(7) Uani 1 1 d . . . . .
C11 C 0.2627(3) 0.2173(2) 0.01358(15) 0.0606(7) Uani 1 1 d . . . . .
H11C H 0.171697 0.203212 0.017347 0.073 Uiso 1 1 calc R U . . .
H11D H 0.312357 0.180060 0.047212 0.073 Uiso 1 1 calc R U . . .
C4 C 0.7530(3) 0.5972(3) 0.25758(15) 0.0606(7) Uani 1 1 d . . . . .
C2 C 0.2474(3) 0.4440(2) 0.00759(16) 0.0592(7) Uani 1 1 d . . . . .
H2A H 0.160847 0.462934 0.019174 0.071 Uiso 1 1 calc R U . . .
H2B H 0.252196 0.427534 -0.046613 0.071 Uiso 1 1 calc R U . . .
C17 C 0.4107(3) 0.1573(3) -0.08638(17) 0.0683(8) Uani 1 1 d . . . . .
H17 H 0.479606 0.195406 -0.048580 0.082 Uiso 1 1 calc R U . . .
C5A C 0.1415(3) 0.5102(3) 0.20420(16) 0.0707(8) Uani 1 1 d . . . . .
H5A H 0.125040 0.425263 0.192804 0.085 Uiso 1 1 calc R U . . .
C13 C 0.1867(3) 0.0994(3) -0.12440(18) 0.0728(8) Uani 1 1 d . . . . .
H13 H 0.102238 0.098189 -0.112973 0.087 Uiso 1 1 calc R U . . .
C2A C 0.7278(3) 0.5223(3) 0.48936(17) 0.0701(8) Uani 1 1 d . . . . .
H2AA H 0.716649 0.510494 0.538097 0.084 Uiso 1 1 calc R U . . .
H2AB H 0.810265 0.495817 0.473893 0.084 Uiso 1 1 calc R U . . .
C10 C 0.6673(3) 0.2614(3) 0.20491(17) 0.0704(8) Uani 1 1 d . . . . .
H10D H 0.591322 0.218914 0.171067 0.106 Uiso 1 1 calc R U . . .
H10E H 0.665939 0.249900 0.254108 0.106 Uiso 1 1 calc R U . . .
H10F H 0.743120 0.228919 0.184001 0.106 Uiso 1 1 calc R U . . .
C18 C 0.1956(3) 0.8711(3) 0.0215(2) 0.0750(9) Uani 1 1 d . . . . .
F6A F 0.1148(19) 0.9330(11) 0.4826(8) 0.139(8) Uani 0.4 1 d . . P A 1
C5 C 0.8389(3) 0.6959(3) 0.30211(18) 0.0772(9) Uani 1 1 d . . . . .
H5 H 0.829532 0.775392 0.299700 0.093 Uiso 1 1 calc R U . . .
C8A C 0.1903(3) 0.7674(3) 0.23891(18) 0.0731(8) Uani 1 1 d . . . . .
H8A H 0.205436 0.852476 0.250228 0.088 Uiso 1 1 calc R U . . .
C8 C 0.8674(3) 0.4555(3) 0.30913(17) 0.0732(9) Uani 1 1 d . . . . .
H8 H 0.877597 0.376257 0.311778 0.088 Uiso 1 1 calc R U . . .
C15 C 0.3338(4) 0.0456(3) -0.21589(19) 0.0825(10) Uani 1 1 d . . . . .
H15 H 0.349532 0.008559 -0.265922 0.099 Uiso 1 1 calc R U . . .
C16 C 0.4339(4) 0.1019(3) -0.1604(2) 0.0824(10) Uani 1 1 d . . . . .
H16 H 0.517981 0.102976 -0.172423 0.099 Uiso 1 1 calc R U . . .
C6A C 0.0654(3) 0.5765(4) 0.16808(18) 0.0804(9) Uani 1 1 d . . . . .
H6A H -0.004032 0.535532 0.131429 0.096 Uiso 1 1 calc R U . . .
C11A C 0.7731(3) 0.7618(3) 0.53199(17) 0.0785(9) Uani 1 1 d . . . . .
H11A H 0.736819 0.827600 0.515338 0.094 Uiso 1 1 calc R U . . .
H11B H 0.863248 0.760615 0.523670 0.094 Uiso 1 1 calc R U . . .
C10A C 0.4204(3) 0.8807(3) 0.3608(2) 0.0832(10) Uani 1 1 d . . . . .
H10A H 0.474689 0.897152 0.408987 0.125 Uiso 1 1 calc R U . . .
H10B H 0.346876 0.928689 0.367951 0.125 Uiso 1 1 calc R U . . .
H10C H 0.468659 0.902558 0.325000 0.125 Uiso 1 1 calc R U . . .
C14 C 0.2110(4) 0.0433(3) -0.1987(2) 0.0860(10) Uani 1 1 d . . . . .
H14 H 0.142963 0.004002 -0.236776 0.103 Uiso 1 1 calc R U . . .
C7 C 0.9523(3) 0.5561(4) 0.35342(18) 0.0856(11) Uani 1 1 d . . . . .
H7 H 1.020821 0.543720 0.386450 0.103 Uiso 1 1 calc R U . . .
C13A C 0.8742(3) 0.7884(3) 0.66517(18) 0.0810(9) Uani 1 1 d . . . . .
H13A H 0.955339 0.770044 0.650865 0.097 Uiso 1 1 calc R U . B 2
C7A C 0.0896(3) 0.7014(4) 0.18493(19) 0.0832(10) Uani 1 1 d . . . . .
H7A H 0.036244 0.743180 0.159103 0.100 Uiso 1 1 calc R U . . .
C6 C 0.9374(4) 0.6724(4) 0.34952(19) 0.0884(11) Uani 1 1 d . . . . .
H6 H 0.995951 0.737340 0.380009 0.106 Uiso 1 1 calc R U . . .
C17A C 0.6574(7) 0.8141(7) 0.6541(4) 0.0693(15) Uani 0.6 1 d . . P C 1
H17A H 0.578822 0.818432 0.625991 0.083 Uiso 0.6 1 calc R U P C 1
C36 C 0.1787(5) 0.9326(4) 0.5453(3) 0.0932(12) Uani 1 1 d . . . . .
F4A F 0.1109(8) 0.9859(6) 0.5993(3) 0.1474(18) Uani 0.7 1 d . . P A 1
O4A O 0.3101(9) 0.7455(11) 0.5011(6) 0.141(4) Uani 0.5 1 d . . P D 1
O6 O 0.2311(18) 0.7889(15) 0.6189(7) 0.197(8) Uani 0.5 1 d . . P D 2
C16A C 0.6624(8) 0.8336(7) 0.7305(4) 0.0821(18) Uani 0.6 1 d . . P C 1
H16A H 0.588262 0.851171 0.753912 0.098 Uiso 0.6 1 calc R U P C 1
F5A F 0.2943(12) 1.0013(10) 0.5541(8) 0.203(6) Uani 0.6 1 d . . P A 1
C14A C 0.8875(7) 0.8024(8) 0.7396(4) 0.089(2) Uani 0.6 1 d . . P C 1
H14A H 0.965918 0.795791 0.767041 0.107 Uiso 0.6 1 calc R U P C 1
C15A C 0.7771(8) 0.8273(7) 0.7730(4) 0.0824(17) Uani 0.6 1 d . . P C 1
H15A H 0.780036 0.840130 0.825269 0.099 Uiso 0.6 1 calc R U P C 1
C14B C 0.8417(11) 0.8238(12) 0.7479(6) 0.086(3) Uani 0.4 1 d . . P C 2
H14B H 0.907361 0.834289 0.788438 0.103 Uiso 0.4 1 calc R U P C 2
C15B C 0.7135(11) 0.8404(8) 0.7623(6) 0.0684(19) Uani 0.4 1 d . . P C 2
H15B H 0.693348 0.855078 0.811831 0.082 Uiso 0.4 1 calc R U P C 2
C16B C 0.6169(9) 0.8351(8) 0.7031(5) 0.0639(16) Uani 0.4 1 d . . P C 2
H16B H 0.533741 0.852129 0.714325 0.077 Uiso 0.4 1 calc R U P C 2
C17B C 0.6404(9) 0.8049(10) 0.6274(5) 0.0601(17) Uani 0.4 1 d . . P C 2
H17B H 0.574814 0.796954 0.587207 0.072 Uiso 0.4 1 calc R U P C 2
F4 F 0.0444(9) 0.9006(14) 0.5314(13) 0.163(6) Uani 0.3 1 d . . P A 2
F5 F 0.232(3) 1.0304(13) 0.5871(10) 0.186(10) Uani 0.4 1 d . . P A 2
F6 F 0.1691(13) 0.9422(12) 0.4775(7) 0.170(5) Uani 0.6 1 d . . P A 2
O6A O 0.2974(14) 0.8040(12) 0.6163(7) 0.159(7) Uani 0.5 1 d . . P D 1
O5A O 0.3798(14) 0.8706(15) 0.5685(13) 0.219(9) Uani 0.3 1 d . . P D 2
O5 O 0.0969(3) 0.7179(3) 0.5358(3) 0.1146(13) Uani 0.7 1 d . . P D 1
O4 O 0.2449(8) 0.7245(8) 0.4738(5) 0.100(3) Uani 0.5 1 d . . P D 2
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'
F F 0.0171 0.0103 '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
C4A S4 C3A 90.81(14) . . ?
O1 S5 O2 114.54(14) . . ?
O1 S5 O3 114.93(16) . . ?
O1 S5 C18 103.17(16) . . ?
O2 S5 C18 103.16(15) . . ?
O3 S5 O2 115.39(15) . . ?
O3 S5 C18 103.25(16) . . ?
C3 S2 C4 90.57(14) . . ?
C1 S1 C2 73.29(12) . . ?
C1A S3 C2A 72.74(14) . . ?
O4A S6 C36 111.4(5) . . ?
O4A S6 O5 117.5(5) . . ?
O6 S6 C36 107.6(7) . . ?
O6 S6 O5A 92.8(10) . . ?
O6 S6 O4 148.7(8) . . ?
O6A S6 C36 109.3(6) . . ?
O6A S6 O4A 102.9(9) . . ?
O6A S6 O5 116.6(8) . . ?
O5A S6 C36 80.8(5) . . ?
O5 S6 C36 99.3(2) . . ?
O4 S6 C36 103.7(4) . . ?
O4 S6 O5A 92.7(8) . . ?
C1 N2 C11 129.3(2) . . ?
C1 N2 C2 100.8(2) . . ?
C2 N2 C11 129.1(2) . . ?
C3 N3 C9 114.2(2) . . ?
C3 N3 C10 123.0(2) . . ?
C9 N3 C10 122.7(2) . . ?
C1A N1A C3A 121.0(2) . . ?
C3A N3A C9A 114.5(2) . . ?
C3A N3A C10A 122.0(2) . . ?
C9A N3A C10A 123.6(2) . . ?
C1 N1 C3 121.8(2) . . ?
C1A N2A C2A 101.0(2) . . ?
C1A N2A C11A 130.7(3) . . ?
C2A N2A C11A 128.3(2) . . ?
C17 C12 C11 120.3(2) . . ?
C13 C12 C11 121.3(3) . . ?
C13 C12 C17 118.4(3) . . ?
N3 C3 S2 111.8(2) . . ?
N1 C3 S2 127.2(2) . . ?
N1 C3 N3 121.0(2) . . ?
N1A C3A S4 128.7(2) . . ?
N1A C3A N3A 119.9(2) . . ?
N3A C3A S4 111.4(2) . . ?
N2 C1 S1 96.43(19) . . ?
N1 C1 S1 138.0(2) . . ?
N1 C1 N2 125.6(2) . . ?
C4A C9A N3A 112.5(2) . . ?
C4A C9A C8A 120.8(3) . . ?
C8A C9A N3A 126.6(3) . . ?
N1A C1A S3 137.7(2) . . ?
N1A C1A N2A 125.6(3) . . ?
N2A C1A S3 96.7(2) . . ?
C9A C4A S4 110.8(2) . . ?
C9A C4A C5A 121.3(3) . . ?
C5A C4A S4 128.0(2) . . ?
C13A C12A C11A 120.1(3) . . ?
C13A C12A C17A 111.8(3) . . ?
C17A C12A C11A 128.1(4) . . ?
C17B C12A C11A 108.0(4) . . ?
C17B C12A C13A 131.9(4) . . ?
C4 C9 N3 112.8(3) . . ?
C4 C9 C8 120.9(3) . . ?
C8 C9 N3 126.3(3) . . ?
N2 C11 C12 111.2(2) . . ?
N2 C11 H11C 109.4 . . ?
N2 C11 H11D 109.4 . . ?
C12 C11 H11C 109.4 . . ?
C12 C11 H11D 109.4 . . ?
H11C C11 H11D 108.0 . . ?
C9 C4 S2 110.6(2) . . ?
C9 C4 C5 121.2(3) . . ?
C5 C4 S2 128.2(3) . . ?
S1 C2 H2A 113.7 . . ?
S1 C2 H2B 113.7 . . ?
N2 C2 S1 89.41(17) . . ?
N2 C2 H2A 113.7 . . ?
N2 C2 H2B 113.7 . . ?
H2A C2 H2B 111.0 . . ?
C12 C17 H17 119.6 . . ?
C16 C17 C12 120.8(3) . . ?
C16 C17 H17 119.6 . . ?
C4A C5A H5A 121.4 . . ?
C6A C5A C4A 117.3(3) . . ?
C6A C5A H5A 121.4 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
S3 C2A H2AA 113.7 . . ?
S3 C2A H2AB 113.7 . . ?
N2A C2A S3 89.60(18) . . ?
N2A C2A H2AA 113.7 . . ?
N2A C2A H2AB 113.7 . . ?
H2AA C2A H2AB 111.0 . . ?
N3 C10 H10D 109.5 . . ?
N3 C10 H10E 109.5 . . ?
N3 C10 H10F 109.5 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
F3 C18 S5 112.1(3) . . ?
F3 C18 F1 105.8(3) . . ?
F1 C18 S5 111.1(2) . . ?
F2 C18 S5 113.1(2) . . ?
F2 C18 F3 107.3(3) . . ?
F2 C18 F1 107.1(3) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 C4 117.7(3) . . ?
C6 C5 H5 121.1 . . ?
C9A C8A H8A 121.4 . . ?
C7A C8A C9A 117.2(3) . . ?
C7A C8A H8A 121.4 . . ?
C9 C8 H8 121.6 . . ?
C9 C8 C7 116.8(3) . . ?
C7 C8 H8 121.6 . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.3(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16 120.0 . . ?
C5A C6A H6A 119.3 . . ?
C7A C6A C5A 121.3(3) . . ?
C7A C6A H6A 119.3 . . ?
N2A C11A C12A 111.9(2) . . ?
N2A C11A H11A 109.2 . . ?
N2A C11A H11B 109.2 . . ?
C12A C11A H11A 109.2 . . ?
C12A C11A H11B 109.2 . . ?
H11A C11A H11B 107.9 . . ?
N3A C10A H10A 109.5 . . ?
N3A C10A H10B 109.5 . . ?
N3A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C8 C7 H7 119.2 . . ?
C6 C7 C8 121.6(3) . . ?
C6 C7 H7 119.2 . . ?
C12A C13A H13A 125.1 . . ?
C12A C13A C14B 109.7(5) . . ?
C14A C13A C12A 129.8(4) . . ?
C14B C13A H13A 125.1 . . ?
C8A C7A H7A 118.9 . . ?
C6A C7A C8A 122.1(3) . . ?
C6A C7A H7A 118.9 . . ?
C5 C6 C7 121.7(3) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C12A C17A H17A 118.7 . . ?
C16A C17A C12A 122.5(6) . . ?
C16A C17A H17A 118.7 . . ?
F6A C36 S6 116.5(6) . . ?
F6A C36 F4A 106.6(10) . . ?
F6A C36 F5A 107.1(12) . . ?
F4A C36 S6 113.3(4) . . ?
F4A C36 F5A 110.2(7) . . ?
F5A C36 S6 102.9(6) . . ?
F4 C36 S6 97.6(6) . . ?
F5 C36 S6 122.8(11) . . ?
F5 C36 F4 125.5(13) . . ?
F5 C36 F6 105.2(12) . . ?
F6 C36 S6 113.4(7) . . ?
F6 C36 F4 87.1(9) . . ?
C17A C16A H16A 120.1 . . ?
C17A C16A C15A 119.7(7) . . ?
C15A C16A H16A 120.1 . . ?
C13A C14A H14A 122.5 . . ?
C13A C14A C15A 114.9(6) . . ?
C15A C14A H14A 122.5 . . ?
C16A C15A H15A 119.5 . . ?
C14A C15A C16A 121.0(6) . . ?
C14A C15A H15A 119.5 . . ?
C13A C14B H14B 119.9 . . ?
C15B C14B C13A 120.3(8) . . ?
C15B C14B H14B 119.9 . . ?
C14B C15B H15B 119.9 . . ?
C16B C15B C14B 120.2(9) . . ?
C16B C15B H15B 119.9 . . ?
C15B C16B H16B 119.0 . . ?
C15B C16B C17B 122.0(9) . . ?
C17B C16B H16B 119.0 . . ?
C12A C17B C16B 115.6(7) . . ?
C12A C17B H17B 122.2 . . ?
C16B C17B H17B 122.2 . . ?
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
S4 C3A 1.742(3) . ?
S4 C4A 1.739(3) . ?
S5 O1 1.422(2) . ?
S5 O2 1.425(2) . ?
S5 O3 1.423(2) . ?
S5 C18 1.796(3) . ?
S2 C3 1.741(3) . ?
S2 C4 1.742(3) . ?
S1 C1 1.766(3) . ?
S1 C2 1.824(3) . ?
S3 C1A 1.763(3) . ?
S3 C2A 1.834(3) . ?
S6 C36 1.769(4) . ?
S6 O4A 1.315(9) . ?
S6 O6 1.271(11) . ?
S6 O6A 1.307(8) . ?
S6 O5A 1.745(18) . ?
S6 O5 1.511(3) . ?
S6 O4 1.410(8) . ?
N2 C1 1.323(3) . ?
N2 C11 1.459(3) . ?
N2 C2 1.456(3) . ?
N3 C3 1.334(3) . ?
N3 C9 1.393(3) . ?
N3 C10 1.460(3) . ?
N1A C3A 1.326(3) . ?
N1A C1A 1.306(3) . ?
N3A C3A 1.334(3) . ?
N3A C9A 1.397(3) . ?
N3A C10A 1.459(4) . ?
N1 C3 1.325(3) . ?
N1 C1 1.306(3) . ?
F3 C18 1.325(4) . ?
F1 C18 1.329(4) . ?
N2A C1A 1.323(3) . ?
N2A C2A 1.441(4) . ?
N2A C11A 1.455(4) . ?
F2 C18 1.306(4) . ?
C12 C11 1.504(4) . ?
C12 C17 1.380(4) . ?
C12 C13 1.373(4) . ?
C9A C4A 1.377(4) . ?
C9A C8A 1.389(4) . ?
C4A C5A 1.397(4) . ?
C12A C11A 1.503(4) . ?
C12A C13A 1.366(4) . ?
C12A C17A 1.395(8) . ?
C12A C17B 1.360(10) . ?
C9 C4 1.380(4) . ?
C9 C8 1.386(4) . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C4 C5 1.386(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C17 H17 0.9300 . ?
C17 C16 1.377(4) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.373(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(4) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C10 H10D 0.9600 . ?
C10 H10E 0.9600 . ?
C10 H10F 0.9600 . ?
F6A C36 1.271(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.362(5) . ?
C8A H8A 0.9300 . ?
C8A C7A 1.377(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.393(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.359(5) . ?
C15 C14 1.357(5) . ?
C16 H16 0.9300 . ?
C6A H6A 0.9300 . ?
C6A C7A 1.368(5) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C14 H14 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.365(5) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.327(7) . ?
C13A C14B 1.541(12) . ?
C7A H7A 0.9300 . ?
C6 H6 0.9300 . ?
C17A H17A 0.9300 . ?
C17A C16A 1.356(9) . ?
C36 F4A 1.303(6) . ?
C36 F5A 1.374(12) . ?
C36 F4 1.405(11) . ?
C36 F5 1.211(15) . ?
C36 F6 1.286(12) . ?
C16A H16A 0.9300 . ?
C16A C15A 1.371(9) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.369(9) . ?
C15A H15A 0.9300 . ?
C14B H14B 0.9300 . ?
C14B C15B 1.404(14) . ?
C15B H15B 0.9300 . ?
C15B C16B 1.384(13) . ?
C16B H16B 0.9300 . ?
C16B C17B 1.390(13) . ?
C17B H17B 0.9300 . ?
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
S4 C4A C5A C6A -179.2(2) . . . . ?
S2 C4 C5 C6 178.9(2) . . . . ?
N3 C9 C4 S2 -0.5(3) . . . . ?
N3 C9 C4 C5 178.7(2) . . . . ?
N3 C9 C8 C7 -178.4(3) . . . . ?
N3A C9A C4A S4 0.1(3) . . . . ?
N3A C9A C4A C5A -179.5(2) . . . . ?
N3A C9A C8A C7A 179.0(3) . . . . ?
O1 S5 C18 F3 55.9(3) . . . . ?
O1 S5 C18 F1 -62.1(3) . . . . ?
O1 S5 C18 F2 177.4(3) . . . . ?
O2 S5 C18 F3 175.5(2) . . . . ?
O2 S5 C18 F1 57.4(3) . . . . ?
O2 S5 C18 F2 -63.1(3) . . . . ?
O3 S5 C18 F3 -64.0(3) . . . . ?
O3 S5 C18 F1 177.9(2) . . . . ?
O3 S5 C18 F2 57.4(3) . . . . ?
C12 C17 C16 C15 -0.2(5) . . . . ?
C12 C13 C14 C15 -0.5(5) . . . . ?
C3 S2 C4 C9 0.4(2) . . . . ?
C3 S2 C4 C5 -178.7(3) . . . . ?
C3 N3 C9 C4 0.3(3) . . . . ?
C3 N3 C9 C8 178.8(3) . . . . ?
C3 N1 C1 S1 1.2(4) . . . . ?
C3 N1 C1 N2 179.9(2) . . . . ?
C3A S4 C4A C9A -0.3(2) . . . . ?
C3A S4 C4A C5A 179.2(3) . . . . ?
C3A N1A C1A S3 3.7(4) . . . . ?
C3A N1A C1A N2A -177.3(2) . . . . ?
C3A N3A C9A C4A 0.3(3) . . . . ?
C3A N3A C9A C8A -179.1(3) . . . . ?
C1 S1 C2 N2 1.12(15) . . . . ?
C1 N2 C11 C12 -106.6(3) . . . . ?
C1 N2 C2 S1 -1.46(19) . . . . ?
C1 N1 C3 S2 3.5(4) . . . . ?
C1 N1 C3 N3 -177.9(2) . . . . ?
C9A N3A C3A S4 -0.5(3) . . . . ?
C9A N3A C3A N1A 178.5(2) . . . . ?
C9A C4A C5A C6A 0.2(4) . . . . ?
C9A C8A C7A C6A 0.6(5) . . . . ?
C1A S3 C2A N2A -0.24(16) . . . . ?
C1A N1A C3A S4 0.0(4) . . . . ?
C1A N1A C3A N3A -178.9(2) . . . . ?
C1A N2A C2A S3 0.3(2) . . . . ?
C1A N2A C11A C12A 116.6(3) . . . . ?
C4A S4 C3A N1A -178.5(2) . . . . ?
C4A S4 C3A N3A 0.5(2) . . . . ?
C4A C9A C8A C7A -0.4(4) . . . . ?
C4A C5A C6A C7A -0.1(5) . . . . ?
C12A C13A C14A C15A -4.3(10) . . . . ?
C12A C13A C14B C15B 4.9(11) . . . . ?
C12A C17A C16A C15A -0.2(10) . . . . ?
C9 N3 C3 S2 0.0(3) . . . . ?
C9 N3 C3 N1 -178.8(2) . . . . ?
C9 C4 C5 C6 -0.2(4) . . . . ?
C9 C8 C7 C6 0.0(5) . . . . ?
C11 N2 C1 S1 172.5(2) . . . . ?
C11 N2 C1 N1 -6.7(4) . . . . ?
C11 N2 C2 S1 -172.4(2) . . . . ?
C11 C12 C17 C16 179.7(3) . . . . ?
C11 C12 C13 C14 -179.4(3) . . . . ?
C4 S2 C3 N3 -0.3(2) . . . . ?
C4 S2 C3 N1 178.5(2) . . . . ?
C4 C9 C8 C7 0.0(4) . . . . ?
C4 C5 C6 C7 0.2(5) . . . . ?
C2 S1 C1 N2 -1.24(16) . . . . ?
C2 S1 C1 N1 177.7(3) . . . . ?
C2 N2 C1 S1 1.5(2) . . . . ?
C2 N2 C1 N1 -177.6(2) . . . . ?
C2 N2 C11 C12 61.9(4) . . . . ?
C17 C12 C11 N2 63.2(3) . . . . ?
C17 C12 C13 C14 0.1(4) . . . . ?
C5A C6A C7A C8A -0.4(5) . . . . ?
C13 C12 C11 N2 -117.4(3) . . . . ?
C13 C12 C17 C16 0.3(4) . . . . ?
C2A S3 C1A N1A 179.5(3) . . . . ?
C2A S3 C1A N2A 0.27(18) . . . . ?
C2A N2A C1A S3 -0.3(2) . . . . ?
C2A N2A C1A N1A -179.7(3) . . . . ?
C2A N2A C11A C12A -61.4(4) . . . . ?
C10 N3 C3 S2 -177.0(2) . . . . ?
C10 N3 C3 N1 4.1(4) . . . . ?
C10 N3 C9 C4 177.4(2) . . . . ?
C10 N3 C9 C8 -4.1(4) . . . . ?
C8A C9A C4A S4 179.5(2) . . . . ?
C8A C9A C4A C5A 0.0(4) . . . . ?
C8 C9 C4 S2 -179.1(2) . . . . ?
C8 C9 C4 C5 0.1(4) . . . . ?
C8 C7 C6 C5 -0.1(5) . . . . ?
C16 C15 C14 C13 0.6(5) . . . . ?
C11A N2A C1A S3 -178.7(3) . . . . ?
C11A N2A C1A N1A 2.0(5) . . . . ?
C11A N2A C2A S3 178.7(3) . . . . ?
C11A C12A C13A C14A -176.0(6) . . . . ?
C11A C12A C13A C14B 177.2(6) . . . . ?
C11A C12A C17A C16A 178.5(5) . . . . ?
C11A C12A C17B C16B -177.6(6) . . . . ?
C10A N3A C3A S4 178.2(2) . . . . ?
C10A N3A C3A N1A -2.7(4) . . . . ?
C10A N3A C9A C4A -178.4(3) . . . . ?
C10A N3A C9A C8A 2.2(4) . . . . ?
C14 C15 C16 C17 -0.3(5) . . . . ?
C13A C12A C11A N2A 111.9(3) . . . . ?
C13A C12A C17A C16A -1.8(8) . . . . ?
C13A C12A C17B C16B 4.0(11) . . . . ?
C13A C14A C15A C16A 1.5(10) . . . . ?
C13A C14B C15B C16B -5.3(14) . . . . ?
C17A C12A C11A N2A -68.4(5) . . . . ?
C17A C12A C13A C14A 4.4(7) . . . . ?
C17A C16A C15A C14A 0.4(10) . . . . ?
O4A S6 C36 F6A 64.2(14) . . . . ?
O4A S6 C36 F4A -171.6(7) . . . . ?
O4A S6 C36 F5A -52.7(9) . . . . ?
O6 S6 C36 F4 -88.3(13) . . . . ?
O6 S6 C36 F5 53.2(17) . . . . ?
O6 S6 C36 F6 -178.5(11) . . . . ?
C14B C15B C16B C17B 4.6(12) . . . . ?
C15B C16B C17B C12A -3.5(11) . . . . ?
C17B C12A C11A N2A -66.7(6) . . . . ?
C17B C12A C13A C14B -4.6(8) . . . . ?
O6A S6 C36 F6A 177.1(15) . . . . ?
O6A S6 C36 F4A -58.7(10) . . . . ?
O6A S6 C36 F5A 60.3(11) . . . . ?
O5A S6 C36 F4 -178.4(13) . . . . ?
O5A S6 C36 F5 -36.9(17) . . . . ?
O5A S6 C36 F6 91.4(11) . . . . ?
O5 S6 C36 F6A -60.4(13) . . . . ?
O5 S6 C36 F4A 63.8(6) . . . . ?
O5 S6 C36 F5A -177.2(7) . . . . ?
O4 S6 C36 F4 91.0(11) . . . . ?
O4 S6 C36 F5 -127.5(15) . . . . ?
O4 S6 C36 F6 0.8(9) . . . . ?
