#------------------------------------------------------------------------------
#$Date: 2022-03-02 00:56:46 +0200 (Wed, 02 Mar 2022) $
#$Revision: 273192 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/97/7129768.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_7129768
loop_
_publ_author_name
'Kundu, Gargi'
'Ajithkumar, V. S.'
'Raj, K. Vipin'
'Vanka, Kumar'
'Tothadi, Srinu'
'Sen, Sakya S.'
_publ_section_title
;
 Substitution at sp3 boron of a six-membered NHC·BH3: convenient
 access to a dihydroxyborenium cation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06816D
_journal_year                    2022
_chemical_formula_moiety         'C29 H42 B F3 N2 O3 S'
_chemical_formula_sum            'C29 H42 B F3 N2 O3 S'
_chemical_formula_weight         566.51
_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             2021-11-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-22 deposited with the CCDC.	2022-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                97.88(2)
_cell_angle_beta                 90.02(2)
_cell_angle_gamma                108.16(3)
_cell_formula_units_Z            2
_cell_length_a                   9.601(6)
_cell_length_b                   9.604(6)
_cell_length_c                   18.081(11)
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.21
_cell_measurement_theta_min      2.26
_cell_volume                     1567.6(17)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            102707
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.024
_diffrn_reflns_theta_min         2.235
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1170 before and 0.0784 after correction. The Ratio of minimum to maximum transmission is 0.8785. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.719
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         11185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0579
_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)+(0.0996P)²+0.4873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1912
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7314
_reflns_number_total             11185
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06816d2.cif
_cod_data_source_block           mo_gk_bh2otf_0m-auto
_cod_original_cell_volume        1567.4(17)
_cod_database_code               7129768
_shelx_shelxl_version_number     2016/6
_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   0.985
_shelx_estimated_absorpt_t_min   0.964
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H,H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C0AA(H0AA), C7(H7), C10(H10), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 B1(H1D,H1E), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C22(H22), C23(H23), C24(H24)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C15(H15A,H15B,H15C),
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.61444(5) 0.44153(5) 0.79148(2) 0.02664(12) Uani 1 1 d . . . . .
F1 F 0.78518(13) 0.44757(14) 0.67822(6) 0.0381(3) Uani 1 1 d . . . . .
F2 F 0.78179(14) 0.28168(14) 0.74759(7) 0.0429(3) Uani 1 1 d . . . . .
F3 F 0.90131(15) 0.51168(16) 0.78502(9) 0.0549(4) Uani 1 1 d . . . . .
O1 O 0.62923(14) 0.60071(12) 0.78781(6) 0.0237(2) Uani 1 1 d . . . . .
O2 O 0.49758(16) 0.33893(14) 0.74409(9) 0.0391(3) Uani 1 1 d . . . . .
O3 O 0.6300(2) 0.41946(18) 0.86677(8) 0.0502(4) Uani 1 1 d . . . . .
N1 N 0.53693(14) 0.88034(13) 0.80845(7) 0.0165(2) Uani 1 1 d . . . . .
C2 C 0.53414(15) 0.80559(15) 0.74001(8) 0.0148(3) Uani 1 1 d . . . . .
N3 N 0.48431(13) 0.85270(13) 0.68189(6) 0.0147(2) Uani 1 1 d . . . . .
C1 C 0.2841(3) 0.5413(3) 0.8905(2) 0.0643(8) Uani 1 1 d . . . . .
H1A H 0.320502 0.509453 0.842583 0.097 Uiso 1 1 calc GR . . . .
H1B H 0.176560 0.506726 0.887739 0.097 Uiso 1 1 calc GR . . . .
H1C H 0.319812 0.499330 0.930200 0.097 Uiso 1 1 calc GR . . . .
C0AA C 0.33939(19) 0.71036(19) 0.90764(10) 0.0271(3) Uani 1 1 d . . . . .
H0AA H 0.316532 0.750770 0.862651 0.033 Uiso 1 1 calc R . . . .
C3 C 0.50463(18) 0.76720(17) 0.92301(9) 0.0227(3) Uani 1 1 d . . . . .
C4 C 0.60081(17) 0.84566(16) 0.87349(8) 0.0187(3) Uani 1 1 d . . . . .
C5 C 0.48210(16) 0.77929(15) 0.60586(7) 0.0152(3) Uani 1 1 d . . . . .
C6 C 0.60320(17) 0.83277(17) 0.56262(8) 0.0182(3) Uani 1 1 d . . . . .
C7 C 0.73938(17) 0.95956(18) 0.59288(9) 0.0227(3) Uani 1 1 d . . . . .
H7 H 0.727589 0.988264 0.647238 0.027 Uiso 1 1 calc R . . . .
C8 C 0.7554(2) 1.0947(2) 0.55361(11) 0.0328(4) Uani 1 1 d . . . . .
H8A H 0.769613 1.069850 0.500344 0.049 Uiso 1 1 calc GR . . . .
H8B H 0.840377 1.176751 0.575887 0.049 Uiso 1 1 calc GR . . . .
H8C H 0.666559 1.124061 0.559446 0.049 Uiso 1 1 calc GR . . . .
C9 C 0.1706(2) 0.44167(19) 0.62157(11) 0.0316(4) Uani 1 1 d . . . . .
H9A H 0.137561 0.394294 0.570328 0.047 Uiso 1 1 calc GR . . . .
H9B H 0.089226 0.413082 0.654862 0.047 Uiso 1 1 calc GR . . . .
H9C H 0.251820 0.409812 0.637799 0.047 Uiso 1 1 calc GR . . . .
C10 C 0.22276(17) 0.61050(17) 0.62427(9) 0.0211(3) Uani 1 1 d . . . . .
H10 H 0.252446 0.655919 0.677350 0.025 Uiso 1 1 calc R . . . .
C11 C 0.35522(16) 0.66425(16) 0.57725(8) 0.0180(3) Uani 1 1 d . . . . .
C12 C 0.35326(19) 0.60122(18) 0.50269(9) 0.0237(3) Uani 1 1 d . . . . .
H12 H 0.269419 0.522652 0.481833 0.028 Uiso 1 1 calc R . . . .
C13 C 0.4720(2) 0.6516(2) 0.45853(9) 0.0271(3) Uani 1 1 d . . . . .
H13 H 0.468773 0.607436 0.407952 0.032 Uiso 1 1 calc R . . . .
C14 C 0.59463(19) 0.76582(19) 0.48815(9) 0.0239(3) Uani 1 1 d . . . . .
H14 H 0.674836 0.799662 0.457361 0.029 Uiso 1 1 calc R . . . .
C15 C 0.87888(19) 0.9135(2) 0.58526(12) 0.0343(4) Uani 1 1 d . . . . .
H15A H 0.869713 0.830429 0.612963 0.051 Uiso 1 1 calc GR . . . .
H15B H 0.964062 0.997331 0.605582 0.051 Uiso 1 1 calc GR . . . .
H15C H 0.891839 0.883242 0.532380 0.051 Uiso 1 1 calc GR . . . .
B1 B 0.5872(2) 0.6603(2) 0.71839(9) 0.0208(3) Uani 1 1 d . . . . .
H1D H 0.507249 0.581013 0.688715 0.025 Uiso 1 1 calc R . . . .
H1E H 0.673002 0.685830 0.686676 0.025 Uiso 1 1 calc R . . . .
C17 C 0.7791(2) 0.4180(2) 0.74792(10) 0.0304(4) Uani 1 1 d . . . . .
C18 C 0.48499(18) 1.01054(17) 0.82385(8) 0.0211(3) Uani 1 1 d . . . . .
H18A H 0.568227 1.102266 0.822923 0.025 Uiso 1 1 calc R . . . .
H18B H 0.444526 1.014366 0.874175 0.025 Uiso 1 1 calc R . . . .
C19 C 0.36780(17) 1.00076(17) 0.76568(9) 0.0211(3) Uani 1 1 d . . . . .
H19A H 0.339660 1.092335 0.772907 0.025 Uiso 1 1 calc R . . . .
H19B H 0.279468 0.915792 0.770403 0.025 Uiso 1 1 calc R . . . .
C20 C 0.42890(17) 0.98086(16) 0.68910(8) 0.0199(3) Uani 1 1 d . . . . .
H20A H 0.351044 0.964443 0.649954 0.024 Uiso 1 1 calc R . . . .
H20B H 0.509565 1.071380 0.682316 0.024 Uiso 1 1 calc R . . . .
C21 C 0.75345(18) 0.89634(17) 0.88577(9) 0.0219(3) Uani 1 1 d . . . . .
C22 C 0.8100(2) 0.8638(2) 0.95035(10) 0.0299(4) Uani 1 1 d . . . . .
H22 H 0.913168 0.894866 0.960219 0.036 Uiso 1 1 calc R . . . .
C23 C 0.7172(2) 0.7867(2) 0.99998(10) 0.0337(4) Uani 1 1 d . . . . .
H23 H 0.757654 0.766179 1.043631 0.040 Uiso 1 1 calc R . . . .
C24 C 0.5671(2) 0.7393(2) 0.98706(9) 0.0300(4) Uani 1 1 d . . . . .
H24 H 0.505470 0.687097 1.021993 0.036 Uiso 1 1 calc R . . . .
C25 C 0.2598(3) 0.7644(3) 0.97326(13) 0.0512(6) Uani 1 1 d . . . . .
H25A H 0.278713 0.724074 1.017791 0.077 Uiso 1 1 calc GR . . . .
H25B H 0.154016 0.730786 0.960897 0.077 Uiso 1 1 calc GR . . . .
H25C H 0.295506 0.872799 0.983123 0.077 Uiso 1 1 calc GR . . . .
C26 C 0.85736(18) 0.98226(19) 0.83202(9) 0.0252(3) Uani 1 1 d . . . . .
H26 H 0.797258 0.984070 0.787192 0.030 Uiso 1 1 calc R . . . .
C27 C 0.9329(2) 1.1428(2) 0.86730(11) 0.0388(5) Uani 1 1 d . . . . .
H27A H 0.991156 1.144321 0.912085 0.058 Uiso 1 1 calc GR . . . .
H27B H 0.858488 1.190948 0.881078 0.058 Uiso 1 1 calc GR . . . .
H27C H 0.997310 1.195864 0.831321 0.058 Uiso 1 1 calc GR . . . .
C28 C 0.9704(2) 0.9073(3) 0.80542(14) 0.0468(5) Uani 1 1 d . . . . .
H28A H 1.031704 0.962394 0.769034 0.070 Uiso 1 1 calc GR . . . .
H28B H 0.919986 0.805606 0.781894 0.070 Uiso 1 1 calc GR . . . .
H28C H 1.032310 0.905708 0.848200 0.070 Uiso 1 1 calc GR . . . .
C29 C 0.09688(19) 0.6635(2) 0.59977(12) 0.0338(4) Uani 1 1 d . . . . .
H29A H 0.129883 0.771869 0.605171 0.051 Uiso 1 1 calc GR . . . .
H29B H 0.013171 0.629747 0.631117 0.051 Uiso 1 1 calc GR . . . .
H29C H 0.067288 0.622527 0.547384 0.051 Uiso 1 1 calc GR . . . .
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'
B B 0.0013 0.0007 '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
O1 S1 C17 103.68(8) . . ?
O2 S1 O1 113.62(8) . . ?
O2 S1 C17 103.31(10) . . ?
O3 S1 O1 110.37(9) . . ?
O3 S1 O2 119.31(11) . . ?
O3 S1 C17 104.59(10) . . ?
S1 O1 B1 125.01(10) . . ?
C2 N1 C4 122.33(13) . . ?
C2 N1 C18 123.47(13) . . ?
C4 N1 C18 114.08(12) . . ?
N1 C2 N3 118.53(13) . . ?
N1 C2 B1 126.57(13) . . ?
N3 C2 B1 114.90(12) . . ?
C2 N3 C5 121.42(12) . . ?
C2 N3 C20 123.78(12) . . ?
C5 N3 C20 114.79(11) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C0AA C1 H1A 109.5 . . ?
C0AA C1 H1B 109.5 . . ?
C0AA C1 H1C 109.5 . . ?
C1 C0AA H0AA 108.0 . . ?
C1 C0AA C25 110.48(19) . . ?
C3 C0AA C1 111.08(16) . . ?
C3 C0AA H0AA 108.0 . . ?
C3 C0AA C25 111.06(17) . . ?
C25 C0AA H0AA 108.0 . . ?
C4 C3 C0AA 122.15(15) . . ?
C24 C3 C0AA 120.54(15) . . ?
C24 C3 C4 117.30(16) . . ?
C3 C4 N1 117.73(14) . . ?
C21 C4 N1 119.12(13) . . ?
C21 C4 C3 123.10(15) . . ?
C6 C5 N3 118.39(13) . . ?
C6 C5 C11 122.75(14) . . ?
C11 C5 N3 118.73(13) . . ?
C5 C6 C7 122.92(14) . . ?
C14 C6 C5 117.25(15) . . ?
C14 C6 C7 119.82(14) . . ?
C6 C7 H7 108.0 . . ?
C6 C7 C8 110.82(14) . . ?
C6 C7 C15 111.70(15) . . ?
C8 C7 H7 108.0 . . ?
C8 C7 C15 110.14(14) . . ?
C15 C7 H7 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
C9 C10 H10 107.8 . . ?
C9 C10 C29 110.48(15) . . ?
C11 C10 C9 112.51(14) . . ?
C11 C10 H10 107.8 . . ?
C11 C10 C29 110.38(14) . . ?
C29 C10 H10 107.8 . . ?
C5 C11 C10 122.12(13) . . ?
C12 C11 C5 117.43(14) . . ?
C12 C11 C10 120.44(14) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.10(15) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.05(15) . . ?
C14 C13 H13 120.0 . . ?
C6 C14 H14 119.3 . . ?
C13 C14 C6 121.41(15) . . ?
C13 C14 H14 119.3 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 B1 C2 113.04(12) . . ?
O1 B1 H1D 109.0 . . ?
O1 B1 H1E 109.0 . . ?
C2 B1 H1D 109.0 . . ?
C2 B1 H1E 109.0 . . ?
H1D B1 H1E 107.8 . . ?
F1 C17 S1 111.21(12) . . ?
F1 C17 F3 106.62(16) . . ?
F2 C17 S1 110.61(13) . . ?
F2 C17 F1 108.96(15) . . ?
F2 C17 F3 108.36(15) . . ?
F3 C17 S1 110.94(14) . . ?
N1 C18 H18A 109.7 . . ?
N1 C18 H18B 109.7 . . ?
N1 C18 C19 109.85(12) . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
C18 C19 H19A 110.0 . . ?
C18 C19 H19B 110.0 . . ?
C18 C19 C20 108.28(13) . . ?
H19A C19 H19B 108.4 . . ?
C20 C19 H19A 110.0 . . ?
C20 C19 H19B 110.0 . . ?
N3 C20 C19 109.52(12) . . ?
N3 C20 H20A 109.8 . . ?
N3 C20 H20B 109.8 . . ?
C19 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C4 C21 C22 117.15(15) . . ?
C4 C21 C26 122.88(14) . . ?
C22 C21 C26 119.97(16) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.72(17) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.06(16) . . ?
C24 C23 H23 119.5 . . ?
C3 C24 H24 119.7 . . ?
C23 C24 C3 120.67(16) . . ?
C23 C24 H24 119.7 . . ?
C0AA C25 H25A 109.5 . . ?
C0AA C25 H25B 109.5 . . ?
C0AA C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26 107.7 . . ?
C21 C26 C27 111.16(14) . . ?
C27 C26 H26 107.7 . . ?
C28 C26 C21 111.72(16) . . ?
C28 C26 H26 107.7 . . ?
C28 C26 C27 110.70(17) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C10 C29 H29A 109.5 . . ?
C10 C29 H29B 109.5 . . ?
C10 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 O1 1.5014(15) . ?
S1 O2 1.4291(17) . ?
S1 O3 1.4210(16) . ?
S1 C17 1.829(2) . ?
F1 C17 1.327(2) . ?
F2 C17 1.316(2) . ?
F3 C17 1.346(2) . ?
O1 B1 1.551(2) . ?
N1 C2 1.3386(19) . ?
N1 C4 1.451(2) . ?
N1 C18 1.477(2) . ?
C2 N3 1.3426(19) . ?
C2 B1 1.629(2) . ?
N3 C5 1.4534(19) . ?
N3 C20 1.476(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C0AA 1.529(3) . ?
C0AA H0AA 1.0000 . ?
C0AA C3 1.520(3) . ?
C0AA C25 1.530(3) . ?
C3 C4 1.405(2) . ?
C3 C24 1.399(2) . ?
C4 C21 1.400(2) . ?
C5 C6 1.402(2) . ?
C5 C11 1.406(2) . ?
C6 C7 1.522(2) . ?
C6 C14 1.401(2) . ?
C7 H7 1.0000 . ?
C7 C8 1.530(2) . ?
C7 C15 1.537(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C10 1.534(2) . ?
C10 H10 1.0000 . ?
C10 C11 1.523(2) . ?
C10 C29 1.536(2) . ?
C11 C12 1.398(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(3) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
B1 H1D 0.9900 . ?
B1 H1E 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.512(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.515(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.401(2) . ?
C21 C26 1.526(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(3) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.530(3) . ?
C26 C28 1.523(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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 O1 B1 C2 150.07(11) . . . . ?
O1 S1 C17 F1 -59.22(15) . . . . ?
O1 S1 C17 F2 179.56(12) . . . . ?
O1 S1 C17 F3 59.28(14) . . . . ?
O2 S1 O1 B1 -29.55(15) . . . . ?
O2 S1 C17 F1 59.55(16) . . . . ?
O2 S1 C17 F2 -61.67(15) . . . . ?
O2 S1 C17 F3 178.05(13) . . . . ?
O3 S1 O1 B1 -166.62(14) . . . . ?
O3 S1 C17 F1 -174.91(14) . . . . ?
O3 S1 C17 F2 63.87(16) . . . . ?
O3 S1 C17 F3 -56.41(16) . . . . ?
N1 C2 N3 C5 178.25(12) . . . . ?
N1 C2 N3 C20 -1.4(2) . . . . ?
N1 C2 B1 O1 6.3(2) . . . . ?
N1 C4 C21 C22 178.27(14) . . . . ?
N1 C4 C21 C26 -2.4(2) . . . . ?
N1 C18 C19 C20 -54.21(16) . . . . ?
C2 N1 C4 C3 -103.46(17) . . . . ?
C2 N1 C4 C21 79.12(19) . . . . ?
C2 N1 C18 C19 27.77(19) . . . . ?
C2 N3 C5 C6 -92.70(17) . . . . ?
C2 N3 C5 C11 91.33(17) . . . . ?
C2 N3 C20 C19 -27.53(19) . . . . ?
N3 C2 B1 O1 -174.30(12) . . . . ?
N3 C5 C6 C7 2.8(2) . . . . ?
N3 C5 C6 C14 -176.28(13) . . . . ?
N3 C5 C11 C10 -2.3(2) . . . . ?
N3 C5 C11 C12 176.59(13) . . . . ?
C1 C0AA C3 C4 110.7(2) . . . . ?
C1 C0AA C3 C24 -67.6(2) . . . . ?
C0AA C3 C4 N1 4.0(2) . . . . ?
C0AA C3 C4 C21 -178.65(15) . . . . ?
C0AA C3 C24 C23 177.97(17) . . . . ?
C3 C4 C21 C22 1.0(2) . . . . ?
C3 C4 C21 C26 -179.64(15) . . . . ?
C4 N1 C2 N3 -174.42(13) . . . . ?
C4 N1 C2 B1 5.0(2) . . . . ?
C4 N1 C18 C19 -156.13(12) . . . . ?
C4 C3 C24 C23 -0.4(3) . . . . ?
C4 C21 C22 C23 -1.0(3) . . . . ?
C4 C21 C26 C27 112.08(19) . . . . ?
C4 C21 C26 C28 -123.72(19) . . . . ?
C5 N3 C20 C19 152.77(13) . . . . ?
C5 C6 C7 C8 -113.87(17) . . . . ?
C5 C6 C7 C15 122.92(16) . . . . ?
C5 C6 C14 C13 -0.1(2) . . . . ?
C5 C11 C12 C13 -0.5(2) . . . . ?
C6 C5 C11 C10 -178.13(13) . . . . ?
C6 C5 C11 C12 0.8(2) . . . . ?
C7 C6 C14 C13 -179.23(14) . . . . ?
C9 C10 C11 C5 -129.65(16) . . . . ?
C9 C10 C11 C12 51.4(2) . . . . ?
C10 C11 C12 C13 178.41(14) . . . . ?
C11 C5 C6 C7 178.61(14) . . . . ?
C11 C5 C6 C14 -0.5(2) . . . . ?
C11 C12 C13 C14 0.0(2) . . . . ?
C12 C13 C14 C6 0.4(2) . . . . ?
C14 C6 C7 C8 65.20(19) . . . . ?
C14 C6 C7 C15 -58.00(19) . . . . ?
B1 C2 N3 C5 -1.24(19) . . . . ?
B1 C2 N3 C20 179.07(13) . . . . ?
C17 S1 O1 B1 81.86(14) . . . . ?
C18 N1 C2 N3 1.4(2) . . . . ?
C18 N1 C2 B1 -179.20(14) . . . . ?
C18 N1 C4 C3 80.39(17) . . . . ?
C18 N1 C4 C21 -97.03(17) . . . . ?
C18 C19 C20 N3 53.97(16) . . . . ?
C20 N3 C5 C6 87.01(16) . . . . ?
C20 N3 C5 C11 -88.96(16) . . . . ?
C21 C22 C23 C24 0.4(3) . . . . ?
C22 C21 C26 C27 -68.6(2) . . . . ?
C22 C21 C26 C28 55.6(2) . . . . ?
C22 C23 C24 C3 0.4(3) . . . . ?
C24 C3 C4 N1 -177.59(14) . . . . ?
C24 C3 C4 C21 -0.3(2) . . . . ?
C25 C0AA C3 C4 -125.90(19) . . . . ?
C25 C0AA C3 C24 55.8(2) . . . . ?
C26 C21 C22 C23 179.59(17) . . . . ?
C29 C10 C11 C5 106.43(17) . . . . ?
C29 C10 C11 C12 -72.47(19) . . . . ?
