#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:02:19 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286024 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/94/1569428.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_1569428
loop_
_publ_author_name
'Zhu, Xiaohan'
'Mi, Ruijie'
'Yin, Jie'
'Wang, Fen'
'Li, Xingwei'
_publ_section_title
;
 Rhodium-catalyzed atroposelective access to trisubstituted olefins
 via C-H bond olefination of diverse arenes.
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              7999
_journal_page_last               8005
_journal_paper_doi               10.1039/d3sc02714g
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C35 H31 N3 O4 S'
_chemical_formula_sum            'C35 H31 N3 O4 S'
_chemical_formula_weight         589.69
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2fw0q2
_audit_creation_date             2023-05-03
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_audit_update_record
;
2023-05-03 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   21.8313(6)
_cell_length_b                   21.8313(6)
_cell_length_c                   11.5605(4)
_cell_measurement_reflns_used    9243
_cell_measurement_temperature    255.00
_cell_measurement_theta_max      68.356
_cell_measurement_theta_min      4.678
_cell_volume                     4771.6(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      255.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0426
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            149628
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.492
_diffrn_reflns_theta_min         4.483
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1066 before and 0.0743 after correction.
The Ratio of minimum to maximum transmission is 0.8526.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       block
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details
;
 Flack x determined using 2601 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.036(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         5768
_refine_ls_number_restraints     350
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0444P)²+0.5683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0715
_reflns_Friedel_coverage         0.874
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                5658
_reflns_number_total             5768
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc02714g2.cif
_cod_data_source_block           s
_cod_depositor_comments
'Adding full bibliography for 1569428--1569430.cif.'
_cod_original_cell_volume        4771.6(3)
_cod_database_code               1569428
_shelx_shelxl_version_number     2019/2
_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_max   0.707
_shelx_estimated_absorpt_t_min   0.637
_olex2_refinement_description
;
1. Rigid bond restraints
 S1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Uiso/Uaniso restraints and constraints
S1: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C24(H24), C28(H28), C30(H30), C32(H32), C34(H34), C9(H9), C19(H19),
 C21(H21), C11(H11), C25(H25), C27(H27), C7(H7), C29(H29), C2(H2), C33(H33),
 C17(H17), C35(H35)
4.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C31(H31A,H31B,H31C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
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 0.55215(2) 0.59373(2) 0.43951(4) 0.03338(12) Uani 1 1 d . . . . .
O002 O 0.54437(8) 0.52427(7) 0.45067(13) 0.0406(3) Uani 1 1 d . . . . .
O003 O 0.49563(8) 0.59865(9) 0.38549(13) 0.0443(3) Uani 1 1 d . . . . .
N1 N 0.68818(9) 0.63779(9) 0.36401(14) 0.0348(4) Uani 1 1 d . . . . .
O3 O 0.56501(10) 0.38970(8) 0.60191(17) 0.0567(4) Uani 1 1 d . . . . .
O006 O 0.68406(11) 0.46884(10) 0.73177(17) 0.0635(5) Uani 1 1 d . . . . .
N2 N 0.71454(11) 0.61662(10) 0.76037(16) 0.0455(4) Uani 1 1 d . . . . .
C1 C 0.71137(10) 0.54274(10) 0.40564(17) 0.0346(4) Uani 1 1 d . . . . .
H1 H 0.729488 0.524724 0.460233 0.041 Uiso 1 1 calc R U . . .
N4 N 0.59980(10) 0.46311(10) 0.61051(19) 0.0458(4) Uani 1 1 d . . . . .
C6 C 0.70302(10) 0.59626(10) 0.44411(18) 0.0337(4) Uani 1 1 d . . . . .
C8 C 0.69690(11) 0.50805(10) 0.29290(17) 0.0366(4) Uani 1 1 d . . . . .
C10 C 0.70736(10) 0.72029(10) 0.22902(17) 0.0347(4) Uani 1 1 d . . . . .
C12 C 0.69409(12) 0.57597(12) 0.66150(19) 0.0390(4) Uani 1 1 d . . . . .
C14 C 0.63842(10) 0.69655(11) 0.27689(16) 0.0346(4) Uani 1 1 d . . . . .
C16 C 0.71223(10) 0.61905(11) 0.56468(18) 0.0355(4) Uani 1 1 d . . . . .
C18 C 0.73644(11) 0.68319(11) 0.28460(18) 0.0358(4) Uani 1 1 d . . . . .
C20 C 0.74536(11) 0.69086(11) 0.6070(2) 0.0402(4) Uani 1 1 d . . . . .
C22 C 0.56707(10) 0.63133(10) 0.57877(17) 0.0345(4) Uani 1 1 d . . . . .
C24 C 0.84307(13) 0.74802(14) 0.1797(2) 0.0528(6) Uani 1 1 d . . . . .
H24 H 0.888941 0.758477 0.162692 0.063 Uiso 1 1 calc R U . . .
C26 C 0.74522(12) 0.68643(13) 0.7290(2) 0.0458(5) Uani 1 1 d . . . . .
C28 C 0.59949(12) 0.70442(11) 0.59016(19) 0.0408(5) Uani 1 1 d . . . . .
H28 H 0.614334 0.733298 0.525043 0.049 Uiso 1 1 calc R U . . .
C30 C 0.72861(11) 0.46684(11) 0.2688(2) 0.0438(5) Uani 1 1 d . . . . .
H30 H 0.758300 0.463872 0.323416 0.053 Uiso 1 1 calc R U . . .
C32 C 0.60932(13) 0.73346(12) 0.6988(2) 0.0457(5) Uani 1 1 d . . . . .
H32 H 0.631606 0.782367 0.706468 0.055 Uiso 1 1 calc R U . . .
C34 C 0.77409(13) 0.75754(13) 0.5551(2) 0.0513(5) Uani 1 1 d . . . . .
H34 H 0.775678 0.761800 0.474995 0.062 Uiso 1 1 calc R U . . .
C36 C 0.62892(10) 0.64673(10) 0.35887(16) 0.0320(4) Uani 1 1 d . . . . .
C9 C 0.71633(14) 0.43093(12) 0.1657(2) 0.0539(6) Uani 1 1 d . . . . .
H9 H 0.738647 0.405024 0.150251 0.065 Uiso 1 1 calc R U . . .
C19 C 0.80483(12) 0.69700(13) 0.2611(2) 0.0483(5) Uani 1 1 d . . . . .
H19 H 0.823852 0.672721 0.298929 0.058 Uiso 1 1 calc R U . . .
C5 C 0.59009(12) 0.72308(13) 0.2407(2) 0.0434(5) Uani 1 1 d . . . . .
H5A H 0.614766 0.762571 0.189305 0.065 Uiso 1 1 calc R U . . .
H5B H 0.574758 0.737691 0.307724 0.065 Uiso 1 1 calc R U . . .
H5C H 0.549708 0.686007 0.201694 0.065 Uiso 1 1 calc R U . . .
C21 C 0.65095(12) 0.50974(14) 0.2107(2) 0.0483(5) Uani 1 1 d . . . . .
H21 H 0.629045 0.536181 0.224914 0.058 Uiso 1 1 calc R U . . .
C11 C 0.81495(13) 0.78449(13) 0.1218(2) 0.0499(5) Uani 1 1 d . . . . .
H11 H 0.842133 0.818107 0.066449 0.060 Uiso 1 1 calc R U . . .
C23 C 0.65952(12) 0.49730(12) 0.6715(2) 0.0445(5) Uani 1 1 d . . . . .
C3 C 0.58686(12) 0.69172(13) 0.79705(19) 0.0453(5) Uani 1 1 d . . . . .
C25 C 0.54380(11) 0.58830(12) 0.6755(2) 0.0413(5) Uani 1 1 d . . . . .
H25 H 0.521823 0.539409 0.667973 0.050 Uiso 1 1 calc R U . . .
C13 C 0.59856(17) 0.72453(17) 0.9153(2) 0.0643(7) Uani 1 1 d . . . . .
H13A H 0.645674 0.764275 0.920130 0.096 Uiso 1 1 calc R U . . .
H13B H 0.592435 0.690194 0.972806 0.096 Uiso 1 1 calc R U . . .
H13C H 0.565025 0.740046 0.928383 0.096 Uiso 1 1 calc R U . . .
C27 C 0.77170(15) 0.74634(16) 0.7991(2) 0.0624(7) Uani 1 1 d . . . . .
H27 H 0.771555 0.742816 0.879248 0.075 Uiso 1 1 calc R U . . .
C7 C 0.67080(14) 0.43342(14) 0.0852(2) 0.0596(7) Uani 1 1 d . . . . .
H7 H 0.662335 0.409058 0.015655 0.072 Uiso 1 1 calc R U . . .
C29 C 0.74766(12) 0.77161(12) 0.14524(18) 0.0431(5) Uani 1 1 d . . . . .
H29 H 0.729289 0.796238 0.106614 0.052 Uiso 1 1 calc R U . . .
C15 C 0.59599(18) 0.36892(14) 0.5126(3) 0.0673(8) Uani 1 1 d . . . . .
H15A H 0.591056 0.387156 0.439744 0.101 Uiso 1 1 calc R U . . .
H15B H 0.572502 0.318234 0.508894 0.101 Uiso 1 1 calc R U . . .
H15C H 0.645260 0.387379 0.528931 0.101 Uiso 1 1 calc R U . . .
C31 C 0.69885(18) 0.59068(18) 0.8789(2) 0.0629(7) Uani 1 1 d . . . . .
H31A H 0.674084 0.610860 0.917333 0.094 Uiso 1 1 calc R U . . .
H31B H 0.742209 0.603999 0.919166 0.094 Uiso 1 1 calc R U . . .
H31C H 0.669911 0.540074 0.878457 0.094 Uiso 1 1 calc R U . . .
C2 C 0.63771(13) 0.47239(14) 0.1083(2) 0.0558(6) Uani 1 1 d . . . . .
H2 H 0.606484 0.473361 0.054639 0.067 Uiso 1 1 calc R U . . .
C33 C 0.55371(13) 0.61906(13) 0.7836(2) 0.0467(5) Uani 1 1 d . . . . .
H33 H 0.537735 0.590248 0.848743 0.056 Uiso 1 1 calc R U . . .
C17 C 0.80002(17) 0.81686(15) 0.6242(3) 0.0689(7) Uani 1 1 d . . . . .
H17 H 0.819018 0.861319 0.590274 0.083 Uiso 1 1 calc R U . . .
C35 C 0.79797(18) 0.81069(16) 0.7453(3) 0.0748(8) Uani 1 1 d . . . . .
H35 H 0.814866 0.851301 0.790264 0.090 Uiso 1 1 calc R U . . .
H4 H 0.5865(14) 0.4817(14) 0.560(3) 0.049(7) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
O O 0.0492 0.0322 '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
O002 S1 C22 107.75(9) . . ?
O002 S1 C36 108.17(9) . . ?
O003 S1 O002 117.62(9) . . ?
O003 S1 C22 109.18(9) . . ?
O003 S1 C36 107.05(9) . . ?
C36 S1 C22 106.56(9) . . ?
C18 N1 C6 123.37(16) . . ?
C18 N1 C36 107.40(15) . . ?
C36 N1 C6 128.87(16) . . ?
N4 O3 C15 110.19(18) . . ?
C12 N2 C31 126.4(2) . . ?
C26 N2 C12 108.52(19) . . ?
C26 N2 C31 124.7(2) . . ?
C6 C1 H1 114.5 . . ?
C6 C1 C8 131.10(19) . . ?
C8 C1 H1 114.5 . . ?
O3 N4 H4 112.7(19) . . ?
C23 N4 O3 119.99(19) . . ?
C23 N4 H4 124.9(18) . . ?
N1 C6 C16 115.79(16) . . ?
C1 C6 N1 120.30(19) . . ?
C1 C6 C16 123.81(18) . . ?
C30 C8 C1 117.33(19) . . ?
C21 C8 C1 124.46(19) . . ?
C21 C8 C30 118.1(2) . . ?
C18 C10 C14 108.00(18) . . ?
C29 C10 C14 132.68(19) . . ?
C29 C10 C18 119.29(19) . . ?
N2 C12 C16 110.01(19) . . ?
N2 C12 C23 119.39(19) . . ?
C16 C12 C23 130.6(2) . . ?
C10 C14 C5 124.60(19) . . ?
C36 C14 C10 105.49(17) . . ?
C36 C14 C5 129.91(18) . . ?
C12 C16 C6 126.57(18) . . ?
C12 C16 C20 106.35(18) . . ?
C20 C16 C6 127.01(19) . . ?
N1 C18 C10 108.40(17) . . ?
N1 C18 C19 129.63(19) . . ?
C19 C18 C10 121.9(2) . . ?
C26 C20 C16 106.29(19) . . ?
C34 C20 C16 134.8(2) . . ?
C34 C20 C26 118.9(2) . . ?
C28 C22 S1 119.37(16) . . ?
C25 C22 S1 120.17(16) . . ?
C25 C22 C28 120.39(19) . . ?
C19 C24 H24 119.1 . . ?
C19 C24 C11 121.9(2) . . ?
C11 C24 H24 119.1 . . ?
N2 C26 C20 108.82(19) . . ?
N2 C26 C27 129.2(2) . . ?
C27 C26 C20 122.0(2) . . ?
C22 C28 H28 120.4 . . ?
C32 C28 C22 119.2(2) . . ?
C32 C28 H28 120.4 . . ?
C8 C30 H30 119.5 . . ?
C9 C30 C8 121.1(2) . . ?
C9 C30 H30 119.5 . . ?
C28 C32 H32 119.2 . . ?
C28 C32 C3 121.6(2) . . ?
C3 C32 H32 119.2 . . ?
C20 C34 H34 120.4 . . ?
C17 C34 C20 119.3(3) . . ?
C17 C34 H34 120.4 . . ?
N1 C36 S1 121.94(14) . . ?
C14 C36 S1 127.10(15) . . ?
C14 C36 N1 110.71(16) . . ?
C30 C9 H9 120.0 . . ?
C30 C9 C7 120.0(2) . . ?
C7 C9 H9 120.0 . . ?
C18 C19 H19 121.3 . . ?
C24 C19 C18 117.3(2) . . ?
C24 C19 H19 121.3 . . ?
C14 C5 H5A 109.5 . . ?
C14 C5 H5B 109.5 . . ?
C14 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C21 H21 119.7 . . ?
C2 C21 C8 120.5(2) . . ?
C2 C21 H21 119.7 . . ?
C24 C11 H11 119.4 . . ?
C29 C11 C24 121.2(2) . . ?
C29 C11 H11 119.4 . . ?
O006 C23 N4 124.8(2) . . ?
O006 C23 C12 122.0(2) . . ?
N4 C23 C12 113.12(19) . . ?
C32 C3 C13 120.8(2) . . ?
C32 C3 C33 118.2(2) . . ?
C33 C3 C13 121.0(2) . . ?
C22 C25 H25 120.5 . . ?
C22 C25 C33 119.0(2) . . ?
C33 C25 H25 120.5 . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C26 C27 H27 121.2 . . ?
C35 C27 C26 117.6(3) . . ?
C35 C27 H27 121.2 . . ?
C9 C7 H7 120.1 . . ?
C9 C7 C2 119.9(2) . . ?
C2 C7 H7 120.1 . . ?
C10 C29 H29 120.8 . . ?
C11 C29 C10 118.4(2) . . ?
C11 C29 H29 120.8 . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
N2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C21 C2 C7 120.4(3) . . ?
C21 C2 H2 119.8 . . ?
C7 C2 H2 119.8 . . ?
C3 C33 H33 119.2 . . ?
C25 C33 C3 121.5(2) . . ?
C25 C33 H33 119.2 . . ?
C34 C17 H17 119.7 . . ?
C34 C17 C35 120.5(3) . . ?
C35 C17 H17 119.7 . . ?
C27 C35 C17 121.8(3) . . ?
C27 C35 H35 119.1 . . ?
C17 C35 H35 119.1 . . ?
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 O002 1.4447(14) . ?
S1 O003 1.4342(15) . ?
S1 C22 1.762(2) . ?
S1 C36 1.7544(19) . ?
N1 C6 1.441(2) . ?
N1 C18 1.375(3) . ?
N1 C36 1.403(2) . ?
O3 N4 1.392(2) . ?
O3 C15 1.427(3) . ?
O006 C23 1.221(3) . ?
N2 C12 1.377(3) . ?
N2 C26 1.372(3) . ?
N2 C31 1.457(3) . ?
C1 H1 0.9300 . ?
C1 C6 1.345(3) . ?
C1 C8 1.460(3) . ?
N4 C23 1.334(3) . ?
N4 H4 0.84(3) . ?
C6 C16 1.460(3) . ?
C8 C30 1.410(3) . ?
C8 C21 1.395(3) . ?
C10 C14 1.435(3) . ?
C10 C18 1.409(3) . ?
C10 C29 1.408(3) . ?
C12 C16 1.386(3) . ?
C12 C23 1.495(3) . ?
C14 C36 1.378(3) . ?
C14 C5 1.495(3) . ?
C16 C20 1.444(3) . ?
C18 C19 1.394(3) . ?
C20 C26 1.415(3) . ?
C20 C34 1.399(3) . ?
C22 C28 1.391(3) . ?
C22 C25 1.383(3) . ?
C24 H24 0.9300 . ?
C24 C19 1.376(3) . ?
C24 C11 1.395(4) . ?
C26 C27 1.394(3) . ?
C28 H28 0.9300 . ?
C28 C32 1.375(3) . ?
C30 H30 0.9300 . ?
C30 C9 1.377(3) . ?
C32 H32 0.9300 . ?
C32 C3 1.383(3) . ?
C34 H34 0.9300 . ?
C34 C17 1.379(4) . ?
C9 H9 0.9300 . ?
C9 C7 1.382(4) . ?
C19 H19 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C2 1.384(4) . ?
C11 H11 0.9300 . ?
C11 C29 1.377(3) . ?
C3 C13 1.505(3) . ?
C3 C33 1.384(4) . ?
C25 H25 0.9300 . ?
C25 C33 1.384(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C35 1.372(5) . ?
C7 H7 0.9300 . ?
C7 C2 1.390(4) . ?
C29 H29 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C2 H2 0.9300 . ?
C33 H33 0.9300 . ?
C17 H17 0.9300 . ?
C17 C35 1.406(5) . ?
C35 H35 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
S1 C22 C28 C32 178.25(18) . . . . ?
S1 C22 C25 C33 -177.49(17) . . . . ?
O002 S1 C22 C28 158.33(16) . . . . ?
O002 S1 C22 C25 -24.60(19) . . . . ?
O002 S1 C36 N1 -32.19(18) . . . . ?
O002 S1 C36 C14 141.62(17) . . . . ?
O003 S1 C22 C28 -72.86(18) . . . . ?
O003 S1 C22 C25 104.20(18) . . . . ?
O003 S1 C36 N1 -159.86(15) . . . . ?
O003 S1 C36 C14 14.0(2) . . . . ?
N1 C6 C16 C12 147.29(19) . . . . ?
N1 C6 C16 C20 -36.3(3) . . . . ?
N1 C18 C19 C24 -177.0(2) . . . . ?
O3 N4 C23 O006 -7.5(4) . . . . ?
O3 N4 C23 C12 173.81(19) . . . . ?
N2 C12 C16 C6 176.38(19) . . . . ?
N2 C12 C16 C20 -0.6(2) . . . . ?
N2 C12 C23 O006 -48.5(3) . . . . ?
N2 C12 C23 N4 130.2(2) . . . . ?
N2 C26 C27 C35 -178.0(3) . . . . ?
C1 C6 C16 C12 -36.4(3) . . . . ?
C1 C6 C16 C20 140.0(2) . . . . ?
C1 C8 C30 C9 178.38(19) . . . . ?
C1 C8 C21 C2 -176.8(2) . . . . ?
C6 N1 C18 C10 -174.04(17) . . . . ?
C6 N1 C18 C19 2.5(3) . . . . ?
C6 N1 C36 S1 -11.6(3) . . . . ?
C6 N1 C36 C14 173.71(19) . . . . ?
C6 C1 C8 C30 163.1(2) . . . . ?
C6 C1 C8 C21 -20.7(3) . . . . ?
C6 C16 C20 C26 -176.9(2) . . . . ?
C6 C16 C20 C34 4.0(4) . . . . ?
C8 C1 C6 N1 -11.6(3) . . . . ?
C8 C1 C6 C16 172.22(19) . . . . ?
C8 C30 C9 C7 -1.7(3) . . . . ?
C8 C21 C2 C7 -0.9(4) . . . . ?
C10 C14 C36 S1 -174.83(14) . . . . ?
C10 C14 C36 N1 -0.4(2) . . . . ?
C10 C18 C19 C24 -0.9(3) . . . . ?
C12 N2 C26 C20 -0.8(3) . . . . ?
C12 N2 C26 C27 177.7(3) . . . . ?
C12 C16 C20 C26 0.1(2) . . . . ?
C12 C16 C20 C34 -179.1(3) . . . . ?
C14 C10 C18 N1 0.1(2) . . . . ?
C14 C10 C18 C19 -176.8(2) . . . . ?
C14 C10 C29 C11 176.9(2) . . . . ?
C16 C12 C23 O006 129.8(3) . . . . ?
C16 C12 C23 N4 -51.5(3) . . . . ?
C16 C20 C26 N2 0.4(2) . . . . ?
C16 C20 C26 C27 -178.2(2) . . . . ?
C16 C20 C34 C17 177.7(3) . . . . ?
C18 N1 C6 C1 -68.9(3) . . . . ?
C18 N1 C6 C16 107.6(2) . . . . ?
C18 N1 C36 S1 175.26(14) . . . . ?
C18 N1 C36 C14 0.5(2) . . . . ?
C18 C10 C14 C36 0.2(2) . . . . ?
C18 C10 C14 C5 -179.87(19) . . . . ?
C18 C10 C29 C11 -1.0(3) . . . . ?
C20 C26 C27 C35 0.3(4) . . . . ?
C20 C34 C17 C35 0.2(5) . . . . ?
C22 S1 C36 N1 83.42(17) . . . . ?
C22 S1 C36 C14 -102.77(18) . . . . ?
C22 C28 C32 C3 -0.9(4) . . . . ?
C22 C25 C33 C3 -0.6(3) . . . . ?
C24 C11 C29 C10 -0.3(4) . . . . ?
C26 N2 C12 C16 0.9(2) . . . . ?
C26 N2 C12 C23 179.47(19) . . . . ?
C26 C20 C34 C17 -1.4(4) . . . . ?
C26 C27 C35 C17 -1.5(5) . . . . ?
C28 C22 C25 C33 -0.5(3) . . . . ?
C28 C32 C3 C13 179.6(2) . . . . ?
C28 C32 C3 C33 -0.1(4) . . . . ?
C30 C8 C21 C2 -0.6(3) . . . . ?
C30 C9 C7 C2 0.2(4) . . . . ?
C32 C3 C33 C25 0.9(3) . . . . ?
C34 C20 C26 N2 179.7(2) . . . . ?
C34 C20 C26 C27 1.1(4) . . . . ?
C34 C17 C35 C27 1.3(5) . . . . ?
C36 S1 C22 C28 42.43(18) . . . . ?
C36 S1 C22 C25 -140.50(17) . . . . ?
C36 N1 C6 C1 118.9(2) . . . . ?
C36 N1 C6 C16 -64.6(3) . . . . ?
C36 N1 C18 C10 -0.4(2) . . . . ?
C36 N1 C18 C19 176.2(2) . . . . ?
C9 C7 C2 C21 1.1(4) . . . . ?
C19 C24 C11 C29 1.0(4) . . . . ?
C5 C14 C36 S1 5.2(3) . . . . ?
C5 C14 C36 N1 179.6(2) . . . . ?
C21 C8 C30 C9 1.9(3) . . . . ?
C11 C24 C19 C18 -0.4(4) . . . . ?
C23 C12 C16 C6 -2.0(4) . . . . ?
C23 C12 C16 C20 -179.0(2) . . . . ?
C25 C22 C28 C32 1.2(3) . . . . ?
C13 C3 C33 C25 -178.8(2) . . . . ?
C29 C10 C14 C36 -177.8(2) . . . . ?
C29 C10 C14 C5 2.1(4) . . . . ?
C29 C10 C18 N1 178.48(18) . . . . ?
C29 C10 C18 C19 1.6(3) . . . . ?
C15 O3 N4 C23 -83.1(3) . . . . ?
C31 N2 C12 C16 173.8(2) . . . . ?
C31 N2 C12 C23 -7.6(3) . . . . ?
C31 N2 C26 C20 -173.8(2) . . . . ?
C31 N2 C26 C27 4.6(4) . . . . ?
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 0.000 0.000 -0.310 385.0 77.1 ?
2 0.011 0.428 0.419 16.5 0.0 ?
3 -0.011 0.572 0.919 16.5 0.0 ?
4 0.228 0.553 0.068 10.8 0.0 ?
5 0.325 0.772 0.401 10.8 0.0 ?
6 0.428 0.418 0.586 16.5 0.0 ?
7 0.418 -0.011 0.752 16.5 0.0 ?
8 0.447 0.675 0.735 10.8 0.0 ?
9 0.553 0.325 0.235 10.8 0.0 ?
10 0.572 0.582 0.086 16.5 0.0 ?
11 0.582 0.011 0.252 16.5 0.0 ?
12 0.675 0.228 0.901 10.8 0.0 ?
13 0.772 0.447 0.568 10.8 0.0 ?
