#------------------------------------------------------------------------------
#$Date: 2022-03-03 00:53:34 +0200 (Thu, 03 Mar 2022) $
#$Revision: 273209 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/97/7129775.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_7129775
loop_
_publ_author_name
'Ataie, Saeed'
'Hogeterp, Seth'
'Ovens, Jeffrey S.'
'Baker, R. Tom'
_publ_section_title
;
 SNS ligand-assisted catalyst activation in Zn-catalysed carbonyl
 hydroboration
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06981K
_journal_year                    2022
_chemical_formula_moiety         'C21 H28 B N O2 S2'
_chemical_formula_sum            'C21 H28 B N O2 S2'
_chemical_formula_weight         401.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_update_record
;
2021-04-30 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.4600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9771(4)
_cell_length_b                   11.5337(4)
_cell_length_c                   17.6262(6)
_cell_measurement_reflns_used    5674
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      2.39
_cell_volume                     2160.90(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
; 
 SHELXT 2014/5 (Sheldrick, 2014)
;
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16576
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.422
_diffrn_reflns_theta_min         1.916
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.152
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4421
_refine_ls_number_restraints     202
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0502
_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)+(0.0671P)²+1.0351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1454
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3121
_reflns_number_total             4421
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06981k2.cif
_cod_data_source_block           S0733
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7129775
_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_shelxl_version_number     2018/3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.66468(6) 0.47637(6) 0.17952(4) 0.0361(2) Uani 1 1 d . . . . .
O1 O 0.94360(16) 0.34964(16) 0.27473(10) 0.0384(4) Uani 1 1 d . . . . .
N1 N 0.75581(18) 0.30457(17) 0.31991(11) 0.0265(4) Uani 1 1 d . . . . .
C2 C 0.7244(2) 0.2330(2) 0.44493(14) 0.0283(5) Uani 1 1 d D U . . .
C3 C 0.6589(2) 0.2367(2) 0.50319(14) 0.0317(6) Uani 1 1 d . . . . .
H3 H 0.681952 0.186799 0.546554 0.038 Uiso 1 1 calc R U . . .
C4 C 0.5606(2) 0.3132(2) 0.49766(14) 0.0332(6) Uani 1 1 d . . . . .
H4 H 0.516574 0.314846 0.537060 0.040 Uiso 1 1 calc R U . . .
C5 C 0.5267(2) 0.3870(2) 0.43462(14) 0.0349(6) Uani 1 1 d . . . . .
H5 H 0.459701 0.439206 0.431020 0.042 Uiso 1 1 calc R U . . .
C6 C 0.5912(2) 0.3844(2) 0.37648(14) 0.0317(6) Uani 1 1 d . . . . .
H6 H 0.567864 0.435246 0.333640 0.038 Uiso 1 1 calc R U . . .
C7 C 0.6897(2) 0.3077(2) 0.38066(13) 0.0262(5) Uani 1 1 d . . . . .
C8 C 0.6984(2) 0.2349(2) 0.25046(14) 0.0294(6) Uani 1 1 d . . . . .
H8A H 0.696858 0.153800 0.266770 0.035 Uiso 1 1 calc R U . . .
H8AB H 0.752792 0.239217 0.214090 0.035 Uiso 1 1 calc R U . . .
C9 C 0.5675(2) 0.2687(2) 0.20687(13) 0.0304(6) Uani 1 1 d . . . . .
C10 C 0.4676(3) 0.1888(2) 0.20012(15) 0.0380(6) Uani 1 1 d . . . . .
H10 H 0.483642 0.116855 0.225712 0.046 Uiso 1 1 calc R U . . .
C11 C 0.3486(3) 0.2132(3) 0.15754(18) 0.0528(8) Uani 1 1 d . . . . .
H11 H 0.284564 0.157593 0.152612 0.063 Uiso 1 1 calc R U . . .
C12 C 0.3227(3) 0.3191(3) 0.12196(18) 0.0540(8) Uani 1 1 d . . . . .
H12 H 0.240481 0.335905 0.092863 0.065 Uiso 1 1 calc R U . . .
C13 C 0.4161(3) 0.4016(3) 0.12837(16) 0.0422(7) Uani 1 1 d . . . . .
H13 H 0.396661 0.474508 0.104605 0.051 Uiso 1 1 calc R U . . .
C14 C 0.5399(2) 0.3769(2) 0.17023(14) 0.0324(6) Uani 1 1 d . . . . .
C15 C 0.5992(3) 0.5898(3) 0.11202(18) 0.0541(8) Uani 1 1 d . . . . .
H15A H 0.567800 0.557260 0.060059 0.081 Uiso 1 1 calc R U . . .
H15B H 0.663751 0.646786 0.110982 0.081 Uiso 1 1 calc R U . . .
H15C H 0.530670 0.626674 0.128525 0.081 Uiso 1 1 calc R U . . .
C16 C 1.0452(3) 0.4341(3) 0.29675(17) 0.0522(6) Uani 1 1 d D . . . .
C17 C 0.9971(3) 0.5435(3) 0.2464(2) 0.0661(9) Uani 1 1 d . . . . .
H17A H 0.974408 0.522555 0.191397 0.099 Uiso 1 1 calc R U . . .
H17B H 1.062986 0.601708 0.255570 0.099 Uiso 1 1 calc R U . . .
H17C H 0.923961 0.574513 0.260976 0.099 Uiso 1 1 calc R U . . .
C18 C 1.1591(4) 0.3903(4) 0.2764(3) 0.0934(13) Uani 1 1 d . . . . .
H18A H 1.142365 0.380746 0.220065 0.140 Uiso 1 1 calc R U . . .
H18B H 1.182547 0.316185 0.301840 0.140 Uiso 1 1 calc R U . . .
H18C H 1.227272 0.445197 0.293896 0.140 Uiso 1 1 calc R U . . .
B1 B 0.8722(3) 0.3607(3) 0.32795(16) 0.0307(5) Uani 1 1 d D . . . .
O2A O 0.9121(7) 0.4480(7) 0.3860(4) 0.0311(12) Uani 0.488(16) 1 d D U P A 1
C1A C 0.8939(19) 0.0907(17) 0.5489(8) 0.054(3) Uani 0.46(3) 1 d D U P B 1
H1A1 H 0.905465 0.153979 0.586303 0.081 Uiso 0.46(3) 1 calc R U P B 1
H1A2 H 0.969702 0.044045 0.558867 0.081 Uiso 0.46(3) 1 calc R U P B 1
H1A3 H 0.823729 0.043016 0.554240 0.081 Uiso 0.46(3) 1 calc R U P B 1
S2A S 0.8619(12) 0.1484(12) 0.4514(7) 0.0424(18) Uani 0.46(3) 1 d D U P B 1
C19A C 1.0406(8) 0.4741(9) 0.3827(4) 0.0456(14) Uani 0.488(16) 1 d D . P A 1
C20A C 1.0627(12) 0.6030(11) 0.4033(7) 0.072(3) Uani 0.488(16) 1 d D . P A 1
H20A H 1.142664 0.626982 0.394263 0.107 Uiso 0.488(16) 1 calc R U P A 1
H20B H 1.063953 0.614902 0.457920 0.107 Uiso 0.488(16) 1 calc R U P A 1
H20C H 0.995524 0.648697 0.370571 0.107 Uiso 0.488(16) 1 calc R U P A 1
C21A C 1.1317(9) 0.4086(16) 0.4471(6) 0.088(4) Uani 0.488(16) 1 d D U P A 1
H21A H 1.131865 0.327358 0.433038 0.131 Uiso 0.488(16) 1 calc R U P A 1
H21B H 1.105927 0.416291 0.495674 0.131 Uiso 0.488(16) 1 calc R U P A 1
H21C H 1.215549 0.440358 0.453918 0.131 Uiso 0.488(16) 1 calc R U P A 1
O2B O 0.9352(7) 0.4185(8) 0.3920(4) 0.0312(14) Uani 0.512(16) 1 d D U P A 2
C1B C 0.8542(14) 0.0504(16) 0.5312(9) 0.056(3) Uani 0.54(3) 1 d D U P B 2
H1B1 H 0.867295 0.103704 0.575040 0.083 Uiso 0.54(3) 1 calc R U P B 2
H1B2 H 0.924266 -0.003269 0.539223 0.083 Uiso 0.54(3) 1 calc R U P B 2
H1B3 H 0.776814 0.007544 0.527212 0.083 Uiso 0.54(3) 1 calc R U P B 2
S2B S 0.8433(9) 0.1305(9) 0.4424(7) 0.0382(12) Uani 0.54(3) 1 d D U P B 2
C19B C 1.0615(8) 0.4427(9) 0.3841(4) 0.0474(14) Uani 0.512(16) 1 d D . P A 2
C20B C 1.1072(11) 0.5541(11) 0.4174(5) 0.064(3) Uani 0.512(16) 1 d D . P A 2
H20D H 1.189967 0.568522 0.409084 0.095 Uiso 0.512(16) 1 calc R U P A 2
H20E H 1.112491 0.553762 0.473192 0.095 Uiso 0.512(16) 1 calc R U P A 2
H20F H 1.049846 0.614643 0.392304 0.095 Uiso 0.512(16) 1 calc R U P A 2
C21B C 1.1370(9) 0.3442(11) 0.4307(6) 0.071(2) Uani 0.512(16) 1 d D U P A 2
H21D H 1.114500 0.271842 0.402736 0.107 Uiso 0.512(16) 1 calc R U P A 2
H21E H 1.118564 0.339174 0.481655 0.107 Uiso 0.512(16) 1 calc R U P A 2
H21F H 1.226077 0.358904 0.437499 0.107 Uiso 0.512(16) 1 calc R U P A 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'
B B 0.0013 0.0007 '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
C14 S1 C15 103.87(14) . . ?
B1 O1 C16 106.6(2) . . ?
B1 N1 C7 121.9(2) . . ?
B1 N1 C8 121.7(2) . . ?
C7 N1 C8 116.36(19) . . ?
C3 C2 C7 119.4(2) . . ?
C3 C2 S2B 124.0(4) . . ?
C7 C2 S2B 116.4(4) . . ?
C3 C2 S2A 123.8(4) . . ?
C7 C2 S2A 116.5(4) . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 120.8(2) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C2 119.2(2) . . ?
C6 C7 N1 120.7(2) . . ?
C2 C7 N1 120.1(2) . . ?
N1 C8 C9 116.15(19) . . ?
N1 C8 H8A 108.2 . . ?
C9 C8 H8A 108.2 . . ?
N1 C8 H8AB 108.2 . . ?
C9 C8 H8AB 108.2 . . ?
H8A C8 H8AB 107.4 . . ?
C14 C9 C10 117.8(2) . . ?
C14 C9 C8 122.4(2) . . ?
C10 C9 C8 119.8(2) . . ?
C11 C10 C9 121.8(3) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 120.7(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 119.5(3) . . ?
C9 C14 S1 117.52(19) . . ?
C13 C14 S1 123.0(2) . . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C16 C18 110.2(3) . . ?
O1 C16 C19B 101.7(4) . . ?
C18 C16 C19B 112.3(5) . . ?
O1 C16 C17 105.2(2) . . ?
C18 C16 C17 109.1(3) . . ?
C19B C16 C17 117.7(5) . . ?
O1 C16 C19A 104.0(4) . . ?
C18 C16 C19A 124.1(4) . . ?
C17 C16 C19A 102.7(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2B B1 O1 111.1(4) . . ?
O2B B1 N1 125.1(4) . . ?
O1 B1 N1 123.2(2) . . ?
O1 B1 O2A 115.6(4) . . ?
N1 B1 O2A 120.4(4) . . ?
B1 O2A C19A 104.1(5) . . ?
S2A C1A H1A1 109.5 . . ?
S2A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
S2A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C2 S2A C1A 103.0(7) . . ?
O2A C19A C21A 109.3(7) . . ?
O2A C19A C20A 106.7(7) . . ?
C21A C19A C20A 105.6(8) . . ?
O2A C19A C16 103.8(6) . . ?
C21A C19A C16 113.3(7) . . ?
C20A C19A C16 117.6(7) . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19A C21A H21A 109.5 . . ?
C19A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C19A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
B1 O2B C19B 108.5(5) . . ?
S2B C1B H1B1 109.5 . . ?
S2B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
S2B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
C2 S2B C1B 102.1(6) . . ?
C20B C19B O2B 112.0(6) . . ?
C20B C19B C16 114.3(7) . . ?
O2B C19B C16 102.2(6) . . ?
C20B C19B C21B 110.9(7) . . ?
O2B C19B C21B 102.1(6) . . ?
C16 C19B C21B 114.3(6) . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 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 C14 1.763(3) . ?
S1 C15 1.793(3) . ?
O1 B1 1.370(3) . ?
O1 C16 1.459(3) . ?
N1 B1 1.408(3) . ?
N1 C7 1.436(3) . ?
N1 C8 1.468(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.399(3) . ?
C2 S2B 1.770(8) . ?
C2 S2A 1.776(9) . ?
C3 C4 1.378(4) . ?
C3 H3 0.9400 . ?
C4 C5 1.375(4) . ?
C4 H4 0.9400 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9400 . ?
C6 C7 1.384(3) . ?
C6 H6 0.9400 . ?
C8 C9 1.502(3) . ?
C8 H8A 0.9800 . ?
C8 H8AB 0.9800 . ?
C9 C14 1.403(4) . ?
C9 C10 1.415(4) . ?
C10 C11 1.363(4) . ?
C10 H10 0.9400 . ?
C11 C12 1.370(5) . ?
C11 H11 0.9400 . ?
C12 C13 1.382(4) . ?
C12 H12 0.9400 . ?
C13 C14 1.404(4) . ?
C13 H13 0.9400 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 C18 1.473(5) . ?
C16 C19B 1.509(7) . ?
C16 C17 1.557(5) . ?
C16 C19A 1.596(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
B1 O2B 1.344(6) . ?
B1 O2A 1.424(6) . ?
O2A C19A 1.457(7) . ?
C1A S2A 1.794(10) . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
C1A H1A3 0.9700 . ?
C19A C21A 1.514(9) . ?
C19A C20A 1.536(10) . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C20A H20C 0.9700 . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C21A H21C 0.9700 . ?
O2B C19B 1.455(7) . ?
C1B S2B 1.796(9) . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
C1B H1B3 0.9700 . ?
C19B C20B 1.449(9) . ?
C19B C21B 1.520(9) . ?
C20B H20D 0.9700 . ?
C20B H20E 0.9700 . ?
C20B H20F 0.9700 . ?
C21B H21D 0.9700 . ?
C21B H21E 0.9700 . ?
C21B H21F 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1A H1A2 S2A 0.97 2.92 3.848(16) 159.7 3_756 yes
C21A H21B O2A 0.97 2.65 3.510(19) 147.4 3_766 yes
C1B H1B2 S2B 0.97 2.89 3.850(14) 170.4 3_756 yes
C20B H20E O2B 0.97 2.58 3.518(11) 163.6 3_766 yes
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
C7 C2 C3 C4 0.1(4) . . . . ?
S2B C2 C3 C4 -174.7(5) . . . . ?
S2A C2 C3 C4 173.4(7) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C4 C5 C6 C7 0.3(4) . . . . ?
C5 C6 C7 C2 -0.5(4) . . . . ?
C5 C6 C7 N1 179.5(2) . . . . ?
C3 C2 C7 C6 0.3(4) . . . . ?
S2B C2 C7 C6 175.5(5) . . . . ?
S2A C2 C7 C6 -173.5(6) . . . . ?
C3 C2 C7 N1 -179.7(2) . . . . ?
S2B C2 C7 N1 -4.5(5) . . . . ?
S2A C2 C7 N1 6.5(7) . . . . ?
B1 N1 C7 C6 99.4(3) . . . . ?
C8 N1 C7 C6 -83.4(3) . . . . ?
B1 N1 C7 C2 -80.6(3) . . . . ?
C8 N1 C7 C2 96.6(3) . . . . ?
B1 N1 C8 C9 -124.2(3) . . . . ?
C7 N1 C8 C9 58.7(3) . . . . ?
N1 C8 C9 C14 63.3(3) . . . . ?
N1 C8 C9 C10 -118.3(2) . . . . ?
C14 C9 C10 C11 2.1(4) . . . . ?
C8 C9 C10 C11 -176.3(2) . . . . ?
C9 C10 C11 C12 -2.1(4) . . . . ?
C10 C11 C12 C13 0.3(5) . . . . ?
C11 C12 C13 C14 1.4(4) . . . . ?
C10 C9 C14 C13 -0.4(3) . . . . ?
C8 C9 C14 C13 178.0(2) . . . . ?
C10 C9 C14 S1 179.55(18) . . . . ?
C8 C9 C14 S1 -2.1(3) . . . . ?
C12 C13 C14 C9 -1.3(4) . . . . ?
C12 C13 C14 S1 178.8(2) . . . . ?
C15 S1 C14 C9 170.12(19) . . . . ?
C15 S1 C14 C13 -10.0(3) . . . . ?
B1 O1 C16 C18 148.3(3) . . . . ?
B1 O1 C16 C19B 29.0(5) . . . . ?
B1 O1 C16 C17 -94.3(3) . . . . ?
B1 O1 C16 C19A 13.3(5) . . . . ?
C16 O1 B1 O2B -16.9(6) . . . . ?
C16 O1 B1 N1 171.1(3) . . . . ?
C16 O1 B1 O2A 1.2(5) . . . . ?
C7 N1 B1 O2B 2.3(7) . . . . ?
C8 N1 B1 O2B -174.7(6) . . . . ?
C7 N1 B1 O1 173.1(2) . . . . ?
C8 N1 B1 O1 -3.8(4) . . . . ?
C7 N1 B1 O2A -17.4(6) . . . . ?
C8 N1 B1 O2A 165.6(5) . . . . ?
O1 B1 O2A C19A -16.6(7) . . . . ?
N1 B1 O2A C19A 173.2(4) . . . . ?
C3 C2 S2A C1A -5.6(8) . . . . ?
C7 C2 S2A C1A 167.9(6) . . . . ?
B1 O2A C19A C21A -98.3(8) . . . . ?
B1 O2A C19A C20A 147.8(7) . . . . ?
B1 O2A C19A C16 22.9(7) . . . . ?
O1 C16 C19A O2A -22.8(6) . . . . ?
C18 C16 C19A O2A -149.6(5) . . . . ?
C17 C16 C19A O2A 86.6(6) . . . . ?
O1 C16 C19A C21A 95.7(8) . . . . ?
C18 C16 C19A C21A -31.0(9) . . . . ?
C17 C16 C19A C21A -154.9(7) . . . . ?
O1 C16 C19A C20A -140.4(7) . . . . ?
C18 C16 C19A C20A 92.8(8) . . . . ?
C17 C16 C19A C20A -31.0(7) . . . . ?
O1 B1 O2B C19B -3.6(7) . . . . ?
N1 B1 O2B C19B 168.2(5) . . . . ?
C3 C2 S2B C1B -2.8(7) . . . . ?
C7 C2 S2B C1B -177.7(6) . . . . ?
B1 O2B C19B C20B 144.3(7) . . . . ?
B1 O2B C19B C16 21.5(7) . . . . ?
B1 O2B C19B C21B -97.0(7) . . . . ?
O1 C16 C19B C20B -151.1(6) . . . . ?
C18 C16 C19B C20B 91.1(7) . . . . ?
C17 C16 C19B C20B -36.8(8) . . . . ?
O1 C16 C19B O2B -29.9(6) . . . . ?
C18 C16 C19B O2B -147.7(5) . . . . ?
C17 C16 C19B O2B 84.4(6) . . . . ?
O1 C16 C19B C21B 79.6(6) . . . . ?
C18 C16 C19B C21B -38.2(7) . . . . ?
C17 C16 C19B C21B -166.1(5) . . . . ?
