#------------------------------------------------------------------------------
#$Date: 2024-05-05 04:41:06 +0300 (Sun, 05 May 2024) $
#$Revision: 291570 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/12/1571279.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_1571279
loop_
_publ_author_name
'Timmann, Sven'
'Wu, Tun-Hui'
'Golz, Christopher'
'Alcarazo, Manuel'
_publ_section_title
;
 Reactivity of α-diazo sulfonium salts: rhodium-catalysed ring
 expansion of indenes to naphthalenes.
;
_journal_issue                   16
_journal_name_full               'Chemical science'
_journal_page_first              5938
_journal_page_last               5943
_journal_paper_doi               10.1039/d4sc01138d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '2(C20 H13 N2 O S), 2(C1 F3 O3 S1), C4 H10 O'
_chemical_formula_sum            'C48 H39 F6 N5 O9 S4'
_chemical_formula_weight         1072.08
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-12
_audit_creation_method
;FinalCif V113 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-02-14 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                103.841(5)
_cell_angle_beta                 96.946(4)
_cell_angle_gamma                107.996(5)
_cell_formula_units_Z            2
_cell_length_a                   10.5731(18)
_cell_length_b                   13.509(2)
_cell_length_c                   18.976(3)
_cell_measurement_reflns_used    9780
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.884
_cell_measurement_theta_min      2.263
_cell_volume                     2446.6(7)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker BIS V6.2.14/2020-04-30'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            92894
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.954
_diffrn_reflns_theta_min         2.072
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_T_max  0.6654
_exptl_absorpt_correction_T_min  0.5943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1168 before and 0.0622 after correction.
The Ratio of minimum to maximum transmission is 0.8931.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
_exptl_crystal_recrystallization_method
'Crystallized from a mixture of acetonitrile and diethylether.'
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         11682
_refine_ls_number_restraints     125
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0449
_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)+(0.0578P)²+0.9916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1230
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9120
_reflns_number_total             11682
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01138d2.cif
_cod_data_source_block           mo_1847_cg_0m
_cod_depositor_comments
'Adding full bibliography for 1571276--1571290.cif.'
_cod_database_code               1571279
_shelx_shelxl_version_number     2018/3
_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. Restrained distances
 S3A-O3A \\sim S3B-O3B
 with sigma of 0.02
 S3A-O4A \\sim S3B-O4B
 with sigma of 0.02
 S3A-O5A \\sim S3B-O5B
 with sigma of 0.02
 S3A-C41A \\sim S3B-C41B
 with sigma of 0.02
 O3A-O4A \\sim O3B-O4B
 with sigma of 0.04
 O4A-O5A \\sim O4B-O5B
 with sigma of 0.04
 F2A-C41A \\sim F2B-C41B
 with sigma of 0.02
 O3A-C41A \\sim O3B-C41B
 with sigma of 0.04
 F3A-C41A \\sim F3B-C41B
 with sigma of 0.02
 F1A-C41A \\sim F1B-C41B
 with sigma of 0.02
 F2A-F3A \\sim F2B-F3B
 with sigma of 0.04
 O3A-O5A \\sim O3B-O5B
 with sigma of 0.04
 S3A-F1A \\sim S3B-F1B
 with sigma of 0.04
 S3A-F2A \\sim S3B-F2B
 with sigma of 0.04
 O4A-C41A \\sim O4B-C41B
 with sigma of 0.04
 S3A-F3A \\sim S3B-F3B
 with sigma of 0.04
 O5A-C41A \\sim O5B-C41B
 with sigma of 0.04
 F1A-F2A \\sim F1B-F2B
 with sigma of 0.04
 F1A-F3A \\sim F1B-F3B
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 S3B, F1B, F2B, F3B, O3B, O4B, O5B, C41B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S3A, F1A, F2A, F3A, O3A, O4A, O5A, C41A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(S3B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(O3B)=Sof(O4B)=Sof(O5B)=Sof(C41B)=1-
 FVAR(1)
 Sof(S3A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(C41A)=
 FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C47(H47A,H47B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25),
  C26(H26), C29(H29), C30(H30), C31(H31), C32(H32), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40)
5.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C48(H48A,H48B,H48C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_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.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_estimated_absorpt_t_min   0.938
_shelx_estimated_absorpt_t_max   0.990
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
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
S1 S 0.18260(4) 0.38668(4) 0.50547(3) 0.02363(11) Uani 1 1 d . . . . .
O1 O 0.02065(14) 0.13859(12) 0.47159(8) 0.0319(3) Uani 1 1 d . . . . .
N1 N 0.35231(16) 0.29264(13) 0.46768(10) 0.0286(4) Uani 1 1 d . . . . .
N2 N 0.46038(18) 0.30674(16) 0.46424(12) 0.0410(5) Uani 1 1 d . . . . .
C1 C 0.11160(19) 0.37670(16) 0.58520(11) 0.0279(4) Uani 1 1 d . . . . .
C2 C 0.1819(2) 0.38179(17) 0.65256(12) 0.0321(4) Uani 1 1 d . . . . .
H2 H 0.272755 0.382485 0.659106 0.038 Uiso 1 1 calc R U . . .
C3 C 0.1133(2) 0.38588(18) 0.71064(12) 0.0365(5) Uani 1 1 d . . . . .
H3 H 0.157005 0.387660 0.757965 0.044 Uiso 1 1 calc R U . . .
C4 C -0.0183(2) 0.38739(18) 0.70028(13) 0.0376(5) Uani 1 1 d . . . . .
H4 H -0.061876 0.392633 0.741260 0.045 Uiso 1 1 calc R U . . .
C5 C -0.0873(2) 0.38147(17) 0.63214(13) 0.0351(5) Uani 1 1 d . . . . .
H5 H -0.177475 0.382273 0.626132 0.042 Uiso 1 1 calc R U . . .
C6 C -0.02277(19) 0.37426(16) 0.57186(12) 0.0287(4) Uani 1 1 d . . . . .
C7 C -0.07419(19) 0.36388(16) 0.49447(13) 0.0306(4) Uani 1 1 d . . . . .
C8 C 0.02140(18) 0.36049(15) 0.44958(12) 0.0267(4) Uani 1 1 d . . . . .
C9 C -0.0052(2) 0.34852(17) 0.37439(12) 0.0320(4) Uani 1 1 d . . . . .
H9 H 0.062393 0.347013 0.345819 0.038 Uiso 1 1 calc R U . . .
C10 C -0.1362(2) 0.33874(19) 0.34229(14) 0.0401(5) Uani 1 1 d . . . . .
H10 H -0.160202 0.327938 0.290421 0.048 Uiso 1 1 calc R U . . .
C11 C -0.2319(2) 0.3448(2) 0.38629(16) 0.0441(6) Uani 1 1 d . . . . .
H11 H -0.319548 0.340508 0.363922 0.053 Uiso 1 1 calc R U . . .
C12 C -0.2026(2) 0.35681(18) 0.46116(14) 0.0376(5) Uani 1 1 d . . . . .
H12 H -0.269535 0.360241 0.489903 0.045 Uiso 1 1 calc R U . . .
C13 C 0.22231(18) 0.27144(15) 0.47349(11) 0.0240(4) Uani 1 1 d . . . . .
C14 C 0.12557(18) 0.15988(15) 0.44869(10) 0.0228(4) Uani 1 1 d . . . . .
C15 C 0.15962(19) 0.07893(15) 0.39341(11) 0.0251(4) Uani 1 1 d . . . . .
C16 C 0.2034(2) 0.10550(19) 0.33199(12) 0.0370(5) Uani 1 1 d . . . . .
H16 H 0.218629 0.176769 0.327854 0.044 Uiso 1 1 calc R U . . .
C17 C 0.2251(3) 0.0283(2) 0.27670(15) 0.0569(7) Uani 1 1 d . . . . .
H17 H 0.252173 0.046024 0.234001 0.068 Uiso 1 1 calc R U . . .
C18 C 0.2077(3) -0.0725(2) 0.28350(17) 0.0617(8) Uani 1 1 d . . . . .
H18 H 0.223288 -0.124802 0.245576 0.074 Uiso 1 1 calc R U . . .
C19 C 0.1679(3) -0.0996(2) 0.34432(18) 0.0562(8) Uani 1 1 d . . . . .
H19 H 0.158144 -0.169947 0.348839 0.067 Uiso 1 1 calc R U . . .
C20 C 0.1413(2) -0.02450(17) 0.40003(14) 0.0381(5) Uani 1 1 d . . . . .
H20 H 0.111272 -0.043979 0.441653 0.046 Uiso 1 1 calc R U . . .
S2 S 0.26413(4) 0.57757(3) 0.07453(2) 0.01707(10) Uani 1 1 d . . . . .
O2 O 0.29439(13) 0.71471(11) 0.23247(7) 0.0249(3) Uani 1 1 d . . . . .
N3 N 0.49237(15) 0.57999(13) 0.14343(8) 0.0215(3) Uani 1 1 d . . . . .
N4 N 0.57452(16) 0.54460(14) 0.13876(10) 0.0314(4) Uani 1 1 d . . . . .
C21 C 0.10626(16) 0.51756(14) 0.09922(9) 0.0172(3) Uani 1 1 d . . . . .
C22 C 0.02261(17) 0.57927(15) 0.09350(9) 0.0182(3) Uani 1 1 d . . . . .
C23 C -0.11145(17) 0.53690(16) 0.10078(9) 0.0216(4) Uani 1 1 d . . . . .
H23 H -0.171312 0.575999 0.096169 0.026 Uiso 1 1 calc R U . . .
C24 C -0.15657(18) 0.43725(16) 0.11480(10) 0.0239(4) Uani 1 1 d . . . . .
H24 H -0.248110 0.408193 0.119575 0.029 Uiso 1 1 calc R U . . .
C25 C -0.07008(18) 0.37850(16) 0.12209(10) 0.0234(4) Uani 1 1 d . . . . .
H25 H -0.102484 0.311348 0.133242 0.028 Uiso 1 1 calc R U . . .
C26 C 0.06392(17) 0.41812(15) 0.11305(10) 0.0205(3) Uani 1 1 d . . . . .
H26 H 0.123169 0.378192 0.116294 0.025 Uiso 1 1 calc R U . . .
C27 C 0.09136(17) 0.68196(15) 0.07853(9) 0.0189(3) Uani 1 1 d . . . . .
C28 C 0.22509(17) 0.69558(14) 0.07074(9) 0.0184(3) Uani 1 1 d . . . . .
C29 C 0.30982(19) 0.78530(16) 0.05666(11) 0.0249(4) Uani 1 1 d . . . . .
H29 H 0.399945 0.791650 0.051327 0.030 Uiso 1 1 calc R U . . .
C30 C 0.2580(2) 0.86641(16) 0.05055(12) 0.0294(4) Uani 1 1 d . . . . .
H30 H 0.313529 0.930024 0.041129 0.035 Uiso 1 1 calc R U . . .
C31 C 0.1249(2) 0.85522(16) 0.05813(11) 0.0281(4) Uani 1 1 d . . . . .
H31 H 0.091156 0.911440 0.053573 0.034 Uiso 1 1 calc R U . . .
C32 C 0.04143(19) 0.76429(16) 0.07209(10) 0.0240(4) Uani 1 1 d . . . . .
H32 H -0.048801 0.757826 0.077247 0.029 Uiso 1 1 calc R U . . .
C33 C 0.39555(17) 0.62325(15) 0.15197(10) 0.0195(3) Uani 1 1 d . . . . .
C34 C 0.39972(18) 0.70096(15) 0.22187(10) 0.0207(4) Uani 1 1 d . . . . .
C35 C 0.53280(18) 0.76365(15) 0.27479(10) 0.0233(4) Uani 1 1 d . . . . .
C36 C 0.65422(19) 0.79636(16) 0.25112(11) 0.0263(4) Uani 1 1 d . . . . .
H36 H 0.655414 0.774486 0.199827 0.032 Uiso 1 1 calc R U . . .
C37 C 0.7744(2) 0.86138(18) 0.30280(12) 0.0353(5) Uani 1 1 d . . . . .
H37 H 0.857397 0.884588 0.286728 0.042 Uiso 1 1 calc R U . . .
C38 C 0.7724(2) 0.8918(2) 0.37707(13) 0.0411(5) Uani 1 1 d . . . . .
H38 H 0.854398 0.935935 0.412241 0.049 Uiso 1 1 calc R U . . .
C39 C 0.6516(2) 0.8586(2) 0.40096(12) 0.0401(5) Uani 1 1 d . . . . .
H39 H 0.651421 0.879389 0.452439 0.048 Uiso 1 1 calc R U . . .
C40 C 0.5313(2) 0.79526(18) 0.35021(11) 0.0311(4) Uani 1 1 d . . . . .
H40 H 0.448291 0.773473 0.366571 0.037 Uiso 1 1 calc R U . . .
S3A S 0.41148(9) 0.47412(7) 0.34633(8) 0.0277(2) Uani 0.862(4) 1 d D . P A 1
F1A F 0.4370(2) 0.28721(16) 0.28640(12) 0.0502(5) Uani 0.862(4) 1 d D . P A 1
F2A F 0.5368(2) 0.4127(2) 0.24188(11) 0.0695(8) Uani 0.862(4) 1 d D . P A 1
F3A F 0.3191(2) 0.3384(2) 0.21329(12) 0.0804(8) Uani 0.862(4) 1 d D . P A 1
O3A O 0.2987(4) 0.4125(3) 0.3711(3) 0.0400(9) Uani 0.862(4) 1 d D . P A 1
O4A O 0.5392(4) 0.5095(4) 0.3962(2) 0.0502(11) Uani 0.862(4) 1 d D . P A 1
O5A O 0.3847(3) 0.5512(2) 0.31178(18) 0.0723(9) Uani 0.862(4) 1 d D . P A 1
C41A C 0.4263(3) 0.3738(3) 0.26743(18) 0.0359(7) Uani 0.862(4) 1 d D . P A 1
S3B S 0.4242(7) 0.4782(6) 0.3765(5) 0.0390(15) Uani 0.138(4) 1 d D . P A 2
F1B F 0.3089(15) 0.417(2) 0.2335(9) 0.105(6) Uani 0.138(4) 1 d D . P A 2
F2B F 0.440(3) 0.3338(17) 0.2645(11) 0.094(6) Uani 0.138(4) 1 d D . P A 2
F3B F 0.5177(13) 0.4952(15) 0.2564(7) 0.074(5) Uani 0.138(4) 1 d D . P A 2
O3B O 0.3855(14) 0.5734(10) 0.3752(11) 0.062(4) Uani 0.138(4) 1 d D . P A 2
O4B O 0.310(2) 0.3937(19) 0.3824(18) 0.043(6) Uani 0.138(4) 1 d D . P A 2
O5B O 0.5564(18) 0.5031(15) 0.4111(11) 0.022(3) Uani 0.138(4) 1 d D . P A 2
C41B C 0.4214(16) 0.4305(17) 0.2795(7) 0.054(4) Uani 0.138(4) 1 d D . P A 2
S4 S 0.35794(4) 0.30416(4) -0.00464(3) 0.02250(11) Uani 1 1 d . . . . .
F4 F 0.19183(16) 0.12696(13) 0.01284(11) 0.0627(5) Uani 1 1 d . . . . .
F5 F 0.3797(2) 0.19925(16) 0.09324(9) 0.0734(6) Uani 1 1 d . . . . .
F6 F 0.37631(16) 0.11169(11) -0.01708(10) 0.0531(4) Uani 1 1 d . . . . .
O6 O 0.30124(14) 0.36731(11) 0.04614(8) 0.0299(3) Uani 1 1 d . . . . .
O7 O 0.50363(13) 0.34726(12) 0.00480(9) 0.0323(3) Uani 1 1 d . . . . .
O8 O 0.28457(15) 0.26429(14) -0.08050(8) 0.0381(4) Uani 1 1 d . . . . .
C42 C 0.3248(2) 0.17993(19) 0.02298(14) 0.0387(5) Uani 1 1 d . . . . .
O9 O 0.80519(18) 0.11964(16) 0.17208(10) 0.0500(4) Uani 1 1 d . . . . .
C45 C 0.6912(3) 0.0641(3) 0.19589(19) 0.0647(8) Uani 1 1 d . . . . .
H45A H 0.714002 0.076498 0.250191 0.078 Uiso 1 1 calc R U . . .
H45B H 0.662055 -0.015068 0.171109 0.078 Uiso 1 1 calc R U . . .
C46 C 0.5790(3) 0.1048(3) 0.1771(2) 0.0906(13) Uani 1 1 d . . . . .
H46A H 0.558899 0.094269 0.123431 0.136 Uiso 1 1 calc R U . . .
H46B H 0.607079 0.182470 0.203540 0.136 Uiso 1 1 calc R U . . .
H46C H 0.497491 0.064438 0.191832 0.136 Uiso 1 1 calc R U . . .
C47 C 0.9113(3) 0.0779(3) 0.18313(18) 0.0567(7) Uani 1 1 d . . . . .
H47A H 0.879644 -0.000444 0.155597 0.068 Uiso 1 1 calc R U . . .
H47B H 0.939623 0.086395 0.236545 0.068 Uiso 1 1 calc R U . . .
C48 C 1.0270(4) 0.1396(4) 0.1557(2) 0.0828(12) Uani 1 1 d . . . . .
H48A H 0.997865 0.130776 0.102841 0.124 Uiso 1 1 calc R U . . .
H48B H 1.101710 0.112011 0.162527 0.124 Uiso 1 1 calc R U . . .
H48C H 1.058025 0.216952 0.183593 0.124 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 0.0033 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
C8 S1 C1 92.19(10) . . ?
C13 S1 C1 108.06(10) . . ?
C13 S1 C8 105.34(9) . . ?
N2 N1 C13 176.9(2) . . ?
C2 C1 S1 125.12(15) . . ?
C2 C1 C6 124.41(18) . . ?
C6 C1 S1 110.17(16) . . ?
C1 C2 H2 121.7 . . ?
C1 C2 C3 116.6(2) . . ?
C3 C2 H2 121.7 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.7(2) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.09(19) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C7 112.79(17) . . ?
C5 C6 C1 117.4(2) . . ?
C5 C6 C7 129.81(19) . . ?
C8 C7 C6 113.68(17) . . ?
C12 C7 C6 128.60(19) . . ?
C12 C7 C8 117.7(2) . . ?
C7 C8 S1 109.82(16) . . ?
C9 C8 S1 125.96(15) . . ?
C9 C8 C7 123.97(19) . . ?
C8 C9 H9 121.6 . . ?
C8 C9 C10 116.9(2) . . ?
C10 C9 H9 121.6 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.1(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.7(2) . . ?
C12 C11 H11 119.1 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.5(2) . . ?
C11 C12 H12 120.2 . . ?
N1 C13 S1 113.70(14) . . ?
N1 C13 C14 120.71(16) . . ?
C14 C13 S1 125.42(13) . . ?
O1 C14 C13 119.36(17) . . ?
O1 C14 C15 123.59(17) . . ?
C13 C14 C15 116.99(16) . . ?
C16 C15 C14 119.20(17) . . ?
C20 C15 C14 121.18(19) . . ?
C20 C15 C16 119.5(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.7(2) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(2) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 118.9(2) . . ?
C15 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C28 S2 C21 91.84(8) . . ?
C33 S2 C21 109.40(8) . . ?
C33 S2 C28 104.34(8) . . ?
N4 N3 C33 177.70(19) . . ?
C22 C21 S2 110.35(13) . . ?
C26 C21 S2 125.59(13) . . ?
C26 C21 C22 123.61(16) . . ?
C21 C22 C27 113.16(15) . . ?
C23 C22 C21 118.25(17) . . ?
C23 C22 C27 128.58(15) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.32(16) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.31(17) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.34(18) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 117.13(16) . . ?
C21 C26 H26 121.4 . . ?
C25 C26 H26 121.4 . . ?
C28 C27 C22 112.98(15) . . ?
C32 C27 C22 128.76(16) . . ?
C32 C27 C28 118.26(17) . . ?
C27 C28 S2 110.88(13) . . ?
C29 C28 S2 125.28(13) . . ?
C29 C28 C27 123.67(16) . . ?
C28 C29 H29 121.5 . . ?
C28 C29 C30 117.08(17) . . ?
C30 C29 H29 121.5 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.58(19) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.36(17) . . ?
C32 C31 H31 119.3 . . ?
C27 C32 H32 120.5 . . ?
C31 C32 C27 119.04(17) . . ?
C31 C32 H32 120.5 . . ?
N3 C33 S2 114.33(13) . . ?
N3 C33 C34 122.24(15) . . ?
C34 C33 S2 123.42(12) . . ?
O2 C34 C33 118.05(16) . . ?
O2 C34 C35 122.79(16) . . ?
C33 C34 C35 119.08(15) . . ?
C36 C35 C34 122.34(17) . . ?
C36 C35 C40 120.04(17) . . ?
C40 C35 C34 117.50(17) . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.86(19) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.9(2) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(2) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.3(2) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 H40 120.3 . . ?
C39 C40 C35 119.4(2) . . ?
C39 C40 H40 120.3 . . ?
O3A S3A O5A 114.5(2) . . ?
O3A S3A C41A 103.2(2) . . ?
O4A S3A O3A 114.6(3) . . ?
O4A S3A O5A 116.8(2) . . ?
O4A S3A C41A 103.5(2) . . ?
O5A S3A C41A 101.50(17) . . ?
F1A C41A S3A 111.2(2) . . ?
F2A C41A S3A 112.2(2) . . ?
F2A C41A F1A 105.7(3) . . ?
F3A C41A S3A 111.3(3) . . ?
F3A C41A F1A 107.1(3) . . ?
F3A C41A F2A 109.1(3) . . ?
O3B S3B C41B 98.1(10) . . ?
O4B S3B O3B 109.1(13) . . ?
O4B S3B C41B 99.9(14) . . ?
O5B S3B O3B 114.4(10) . . ?
O5B S3B O4B 125.5(14) . . ?
O5B S3B C41B 104.7(11) . . ?
F1B C41B S3B 116.0(13) . . ?
F1B C41B F2B 106.8(17) . . ?
F2B C41B S3B 109.6(13) . . ?
F3B C41B S3B 114.2(12) . . ?
F3B C41B F1B 103.4(14) . . ?
F3B C41B F2B 106.0(17) . . ?
O6 S4 C42 102.70(9) . . ?
O7 S4 O6 115.38(9) . . ?
O7 S4 C42 104.40(10) . . ?
O8 S4 O6 114.92(9) . . ?
O8 S4 O7 114.62(9) . . ?
O8 S4 C42 102.39(11) . . ?
F4 C42 S4 111.26(16) . . ?
F4 C42 F6 107.2(2) . . ?
F5 C42 S4 112.26(17) . . ?
F5 C42 F4 107.8(2) . . ?
F5 C42 F6 106.76(19) . . ?
F6 C42 S4 111.24(15) . . ?
C45 O9 C47 111.2(2) . . ?
O9 C45 H45A 109.9 . . ?
O9 C45 H45B 109.9 . . ?
O9 C45 C46 108.8(3) . . ?
H45A C45 H45B 108.3 . . ?
C46 C45 H45A 109.9 . . ?
C46 C45 H45B 109.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O9 C47 H47A 110.1 . . ?
O9 C47 H47B 110.1 . . ?
O9 C47 C48 107.9(2) . . ?
H47A C47 H47B 108.4 . . ?
C48 C47 H47A 110.1 . . ?
C48 C47 H47B 110.1 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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
S1 C1 1.783(2) . ?
S1 C8 1.7791(19) . ?
S1 C13 1.7267(19) . ?
O1 C14 1.217(2) . ?
N1 N2 1.112(2) . ?
N1 C13 1.339(2) . ?
C1 C2 1.374(3) . ?
C1 C6 1.401(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(3) . ?
C6 C7 1.460(3) . ?
C7 C8 1.403(3) . ?
C7 C12 1.391(3) . ?
C8 C9 1.380(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.460(3) . ?
C14 C15 1.487(3) . ?
C15 C16 1.389(3) . ?
C15 C20 1.389(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.356(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.367(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.400(4) . ?
C20 H20 0.9500 . ?
S2 C21 1.7881(17) . ?
S2 C28 1.7808(17) . ?
S2 C33 1.7359(17) . ?
O2 C34 1.216(2) . ?
N3 N4 1.116(2) . ?
N3 C33 1.334(2) . ?
C21 C22 1.402(2) . ?
C21 C26 1.378(3) . ?
C22 C23 1.393(2) . ?
C22 C27 1.466(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.399(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.399(2) . ?
C27 C32 1.394(2) . ?
C28 C29 1.373(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.397(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.468(2) . ?
C34 C35 1.490(2) . ?
C35 C36 1.389(3) . ?
C35 C40 1.396(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.375(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(3) . ?
C40 H40 0.9500 . ?
S3A O3A 1.430(3) . ?
S3A O4A 1.422(3) . ?
S3A O5A 1.434(2) . ?
S3A C41A 1.822(4) . ?
F1A C41A 1.336(4) . ?
F2A C41A 1.325(3) . ?
F3A C41A 1.310(4) . ?
S3B O3B 1.470(11) . ?
S3B O4B 1.418(15) . ?
S3B O5B 1.371(14) . ?
S3B C41B 1.793(14) . ?
F1B C41B 1.321(15) . ?
F2B C41B 1.349(16) . ?
F3B C41B 1.317(16) . ?
S4 O6 1.4415(14) . ?
S4 O7 1.4399(14) . ?
S4 O8 1.4369(15) . ?
S4 C42 1.821(2) . ?
F4 C42 1.332(3) . ?
F5 C42 1.317(3) . ?
F6 C42 1.341(2) . ?
O9 C45 1.398(4) . ?
O9 C47 1.418(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.494(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.482(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
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
S1 C1 C2 C3 172.31(16) . . . . ?
S1 C1 C6 C5 -171.52(15) . . . . ?
S1 C1 C6 C7 8.7(2) . . . . ?
S1 C8 C9 C10 -174.00(16) . . . . ?
S1 C13 C14 O1 -24.5(3) . . . . ?
S1 C13 C14 C15 152.91(15) . . . . ?
O1 C14 C15 C16 130.7(2) . . . . ?
O1 C14 C15 C20 -45.8(3) . . . . ?
N1 C13 C14 O1 160.54(19) . . . . ?
N1 C13 C14 C15 -22.1(3) . . . . ?
C1 S1 C8 C7 10.07(15) . . . . ?
C1 S1 C8 C9 -175.56(19) . . . . ?
C1 S1 C13 N1 -124.75(16) . . . . ?
C1 S1 C13 C14 59.97(19) . . . . ?
C1 C2 C3 C4 -1.5(3) . . . . ?
C1 C6 C7 C8 -1.1(2) . . . . ?
C1 C6 C7 C12 178.6(2) . . . . ?
C2 C1 C6 C5 2.4(3) . . . . ?
C2 C1 C6 C7 -177.41(19) . . . . ?
C2 C3 C4 C5 2.1(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 C1 -1.8(3) . . . . ?
C4 C5 C6 C7 177.9(2) . . . . ?
C5 C6 C7 C8 179.1(2) . . . . ?
C5 C6 C7 C12 -1.1(4) . . . . ?
C6 C1 C2 C3 -0.7(3) . . . . ?
C6 C7 C8 S1 -7.0(2) . . . . ?
C6 C7 C8 C9 178.50(19) . . . . ?
C6 C7 C12 C11 -178.5(2) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C8 S1 C1 C2 175.38(19) . . . . ?
C8 S1 C1 C6 -10.75(15) . . . . ?
C8 S1 C13 N1 137.71(15) . . . . ?
C8 S1 C13 C14 -37.56(19) . . . . ?
C8 C7 C12 C11 1.2(3) . . . . ?
C8 C9 C10 C11 2.1(3) . . . . ?
C9 C10 C11 C12 -2.2(4) . . . . ?
C10 C11 C12 C7 0.4(4) . . . . ?
C12 C7 C8 S1 173.23(16) . . . . ?
C12 C7 C8 C9 -1.3(3) . . . . ?
C13 S1 C1 C2 68.5(2) . . . . ?
C13 S1 C1 C6 -117.66(15) . . . . ?
C13 S1 C8 C7 119.47(15) . . . . ?
C13 S1 C8 C9 -66.2(2) . . . . ?
C13 C14 C15 C16 -46.6(3) . . . . ?
C13 C14 C15 C20 137.0(2) . . . . ?
C14 C15 C16 C17 -174.7(2) . . . . ?
C14 C15 C20 C19 176.5(2) . . . . ?
C15 C16 C17 C18 -2.1(4) . . . . ?
C16 C15 C20 C19 0.1(3) . . . . ?
C16 C17 C18 C19 0.4(5) . . . . ?
C17 C18 C19 C20 1.5(5) . . . . ?
C18 C19 C20 C15 -1.7(4) . . . . ?
C20 C15 C16 C17 1.8(3) . . . . ?
S2 C21 C22 C23 171.39(13) . . . . ?
S2 C21 C22 C27 -7.33(18) . . . . ?
S2 C21 C26 C25 -171.89(13) . . . . ?
S2 C28 C29 C30 175.43(15) . . . . ?
S2 C33 C34 O2 17.6(2) . . . . ?
S2 C33 C34 C35 -159.24(14) . . . . ?
O2 C34 C35 C36 -143.4(2) . . . . ?
O2 C34 C35 C40 32.6(3) . . . . ?
N3 C33 C34 O2 -160.99(17) . . . . ?
N3 C33 C34 C35 22.2(3) . . . . ?
C21 S2 C28 C27 -7.34(13) . . . . ?
C21 S2 C28 C29 177.15(16) . . . . ?
C21 S2 C33 N3 121.98(14) . . . . ?
C21 S2 C33 C34 -56.70(17) . . . . ?
C21 C22 C23 C24 1.3(2) . . . . ?
C21 C22 C27 C28 1.9(2) . . . . ?
C21 C22 C27 C32 -177.54(17) . . . . ?
C22 C21 C26 C25 -0.4(3) . . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
C22 C27 C28 S2 4.52(18) . . . . ?
C22 C27 C28 C29 -179.88(17) . . . . ?
C22 C27 C32 C31 179.62(17) . . . . ?
C23 C22 C27 C28 -176.67(17) . . . . ?
C23 C22 C27 C32 3.9(3) . . . . ?
C23 C24 C25 C26 -1.9(3) . . . . ?
C24 C25 C26 C21 2.0(3) . . . . ?
C26 C21 C22 C23 -1.3(3) . . . . ?
C26 C21 C22 C27 -179.97(16) . . . . ?
C27 C22 C23 C24 179.79(16) . . . . ?
C27 C28 C29 C30 0.5(3) . . . . ?
C28 S2 C21 C22 8.35(13) . . . . ?
C28 S2 C21 C26 -179.18(16) . . . . ?
C28 S2 C33 N3 -140.83(14) . . . . ?
C28 S2 C33 C34 40.49(17) . . . . ?
C28 C27 C32 C31 0.2(3) . . . . ?
C28 C29 C30 C31 -0.4(3) . . . . ?
C29 C30 C31 C32 0.2(3) . . . . ?
C30 C31 C32 C27 -0.2(3) . . . . ?
C32 C27 C28 S2 -175.99(13) . . . . ?
C32 C27 C28 C29 -0.4(3) . . . . ?
C33 S2 C21 C22 114.26(13) . . . . ?
C33 S2 C21 C26 -73.28(17) . . . . ?
C33 S2 C28 C27 -117.90(13) . . . . ?
C33 S2 C28 C29 66.59(17) . . . . ?
C33 C34 C35 C36 33.3(3) . . . . ?
C33 C34 C35 C40 -150.74(18) . . . . ?
C34 C35 C36 C37 175.50(18) . . . . ?
C34 C35 C40 C39 -176.55(19) . . . . ?
C35 C36 C37 C38 0.7(3) . . . . ?
C36 C35 C40 C39 -0.5(3) . . . . ?
C36 C37 C38 C39 -0.2(4) . . . . ?
C37 C38 C39 C40 -0.7(4) . . . . ?
C38 C39 C40 C35 1.0(4) . . . . ?
C40 C35 C36 C37 -0.4(3) . . . . ?
O3A S3A C41A F1A -54.3(3) . . . . ?
O3A S3A C41A F2A -172.5(3) . . . . ?
O3A S3A C41A F3A 65.0(3) . . . . ?
O4A S3A C41A F1A 65.4(3) . . . . ?
O4A S3A C41A F2A -52.7(3) . . . . ?
O4A S3A C41A F3A -175.3(3) . . . . ?
O5A S3A C41A F1A -173.2(2) . . . . ?
O5A S3A C41A F2A 68.7(3) . . . . ?
O5A S3A C41A F3A -53.9(3) . . . . ?
O3B S3B C41B F1B -52.3(17) . . . . ?
O3B S3B C41B F2B -173.3(16) . . . . ?
O3B S3B C41B F3B 67.9(15) . . . . ?
O4B S3B C41B F1B 59(2) . . . . ?
O4B S3B C41B F2B -62(2) . . . . ?
O4B S3B C41B F3B 179.0(17) . . . . ?
O5B S3B C41B F1B -170.2(16) . . . . ?
O5B S3B C41B F2B 68.7(18) . . . . ?
O5B S3B C41B F3B -50.0(17) . . . . ?
O6 S4 C42 F4 63.00(18) . . . . ?
O6 S4 C42 F5 -57.97(18) . . . . ?
O6 S4 C42 F6 -177.52(17) . . . . ?
O7 S4 C42 F4 -176.24(16) . . . . ?
O7 S4 C42 F5 62.80(18) . . . . ?
O7 S4 C42 F6 -56.8(2) . . . . ?
O8 S4 C42 F4 -56.46(18) . . . . ?
O8 S4 C42 F5 -177.42(16) . . . . ?
O8 S4 C42 F6 63.03(19) . . . . ?
C45 O9 C47 C48 179.2(3) . . . . ?
C47 O9 C45 C46 -175.2(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 1.000 0.500 169.6 36.0 '1.5 CH3CN'
