#------------------------------------------------------------------------------
#$Date: 2022-04-19 01:11:11 +0300 (Tue, 19 Apr 2022) $
#$Revision: 274562 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/68/1566815.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_1566815
loop_
_publ_author_name
'Tang, Qi'
'Shi, Xiaodong'
'Richardson, David'
'Wojtas, Lukasz'
'Shan, Chuan'
'He, Ying'
'Lan, Yu'
'Yuan, Teng'
'Ye, Xiaohan'
'Li, Shi-Jun'
'Zhao, Kai'
_publ_section_title
;
 Design and Synthesis of Stable Four-Coordinated Benzotriazole-Borane with
 Tunable Fluorescence Emission
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC01103D
_journal_year                    2022
_chemical_formula_moiety         'C19 H13 B N4 S, C H Cl3'
_chemical_formula_sum            'C20 H14 B Cl3 N4 S'
_chemical_formula_weight         459.57
_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   mixed
_audit_creation_date             2021-07-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-10-03 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                102.614(2)
_cell_angle_beta                 92.073(2)
_cell_angle_gamma                115.981(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5849(6)
_cell_length_b                   9.6966(6)
_cell_length_c                   12.5042(7)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      79.77
_cell_measurement_theta_min      3.66
_cell_volume                     1007.91(11)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON II CPAD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20495
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.354
_diffrn_reflns_theta_min         3.664
_diffrn_source                   'INCOATEC Imus micro-focus source'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.205
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0644 before and 0.0467 after correction.
The Ratio of minimum to maximum transmission is 0.8361.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4261
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0259
_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)+(0.0270P)²+0.4754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0663
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4074
_reflns_number_total             4261
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01103d2.cif
_cod_data_source_block           QT_N3_24
_cod_database_code               1566815
_shelx_shelxl_version_number     2018/3
_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   0.819
_shelx_estimated_absorpt_t_min   0.490
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 H32-H5
 -2.2 with sigma of 0.02
 C4-C31 \\sim C4-C21
 with sigma of 0.01
3. Restrained planarity
 C4, C31, C32, S33, C34, C35
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(S23) = Uanis(C34)
Uanis(C31) = Uanis(C21)
5. Rigid body (RIGU) restrains
 C21, C22, S23, C24, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C31, C32, S33, C34, C35
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Same fragment restrains
{C21, C22, S23, C24, C25} sigma for 1-2: 0.01, 1-3: 0.04
as in
{C31, C32, S33, C34, C35}
7. Others
 Sof(C31)=Sof(C32)=Sof(H32)=Sof(S33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=1-
 FVAR(1)
 Sof(C21)=Sof(C22)=Sof(H22)=Sof(S23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=FVAR(1)
8.a Ternary CH refined with riding coordinates:
 C41(H41)
8.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19),
 C20(H20), C22(H22), C24(H24), C25(H25), C32(H32), C34(H34), C35(H35)
;
_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
N1 N 1.03576(14) 0.73126(15) 0.28058(10) 0.0243(2) Uani 1 1 d . . . . .
C2 C 0.94780(14) 0.70191(15) 0.34218(10) 0.0165(2) Uani 1 1 d . . . . .
B3 B 0.82295(16) 0.66754(16) 0.42717(11) 0.0150(3) Uani 1 1 d . . . . .
H3 H 0.8009(18) 0.7724(19) 0.4501(13) 0.017(4) Uiso 1 1 d . . . . .
C4 C 0.87687(14) 0.62275(15) 0.53408(10) 0.0152(2) Uani 1 1 d D . . . .
C5 C 0.79064(15) 0.48721(15) 0.56437(10) 0.0166(2) Uani 1 1 d . . . . .
H5 H 0.828417 0.471771 0.629801 0.020 Uiso 1 1 calc DR U . . .
C6 C 0.64205(14) 0.36514(15) 0.49926(10) 0.0158(2) Uani 1 1 d . . . . .
C7 C 0.58913(14) 0.39288(14) 0.40364(10) 0.0146(2) Uani 1 1 d . . . . .
N8 N 0.66347(12) 0.52213(12) 0.36387(8) 0.0146(2) Uani 1 1 d . . . . .
N9 N 0.58247(12) 0.50742(12) 0.27099(8) 0.0160(2) Uani 1 1 d . . . . .
N10 N 0.45436(12) 0.36586(12) 0.25066(8) 0.0152(2) Uani 1 1 d . . . . .
C11 C 0.45211(14) 0.28864(15) 0.33120(10) 0.0151(2) Uani 1 1 d . . . . .
C12 C 0.35260(14) 0.14000(15) 0.34886(10) 0.0174(2) Uani 1 1 d . . . . .
H12 H 0.258731 0.065513 0.300006 0.021 Uiso 1 1 calc R U . . .
C13 C 0.40241(15) 0.11136(15) 0.44272(11) 0.0195(3) Uani 1 1 d . . . . .
H13 H 0.339301 0.012893 0.458606 0.023 Uiso 1 1 calc R U . . .
C14 C 0.54238(15) 0.22011(15) 0.51717(11) 0.0187(2) Uani 1 1 d . . . . .
H14 H 0.568191 0.192574 0.580828 0.022 Uiso 1 1 calc R U . . .
C15 C 0.34245(14) 0.31264(14) 0.15296(10) 0.0154(2) Uani 1 1 d . . . . .
C16 C 0.39591(15) 0.33019(15) 0.05278(10) 0.0176(2) Uani 1 1 d . . . . .
H16 H 0.505069 0.376125 0.048440 0.021 Uiso 1 1 calc R U . . .
C17 C 0.28626(16) 0.27912(16) -0.04089(11) 0.0199(3) Uani 1 1 d . . . . .
H17 H 0.320333 0.291158 -0.110196 0.024 Uiso 1 1 calc R U . . .
C18 C 0.12664(15) 0.21036(15) -0.03387(11) 0.0204(3) Uani 1 1 d . . . . .
H18 H 0.052171 0.174440 -0.098556 0.024 Uiso 1 1 calc R U . . .
C19 C 0.07564(15) 0.19398(16) 0.06731(11) 0.0200(3) Uani 1 1 d . . . . .
H19 H -0.033532 0.147284 0.071636 0.024 Uiso 1 1 calc R U . . .
C20 C 0.18383(15) 0.24571(15) 0.16222(10) 0.0178(2) Uani 1 1 d . . . . .
H20 H 0.150038 0.235499 0.231839 0.021 Uiso 1 1 calc R U . . .
C21 C 1.0267(2) 0.7413(5) 0.6045(2) 0.0162(4) Uani 0.822(2) 1 d D . P A 1
C22 C 1.1005(5) 0.8964(5) 0.6008(4) 0.0218(8) Uani 0.822(2) 1 d D . P A 1
H22 H 1.062657 0.937049 0.550325 0.026 Uiso 0.822(2) 1 calc R U P A 1
S23 S 1.26681(5) 1.01017(7) 0.69529(5) 0.02546(16) Uani 0.822(2) 1 d D . P A 1
C24 C 1.2457(10) 0.8503(9) 0.7430(9) 0.0284(14) Uani 0.822(2) 1 d D . P A 1
H24 H 1.316463 0.854529 0.800276 0.034 Uiso 0.822(2) 1 calc R U P A 1
C25 C 1.1137(4) 0.7159(6) 0.6881(3) 0.0193(9) Uani 0.822(2) 1 d D . P A 1
H25 H 1.082535 0.615642 0.703522 0.023 Uiso 0.822(2) 1 calc R U P A 1
C31 C 1.0220(9) 0.749(2) 0.6040(9) 0.0162(4) Uani 0.178(2) 1 d D . P A 2
C32 C 1.1081(14) 0.716(2) 0.6738(13) 0.017(3) Uani 0.178(2) 1 d D . P A 2
H32 H 1.079752 0.612101 0.680882 0.020 Uiso 0.178(2) 1 calc DR U P A 2
S33 S 1.2719(12) 0.8798(11) 0.7475(10) 0.0294(13) Uani 0.178(2) 1 d D . P A 2
C34 C 1.2243(14) 0.9954(16) 0.6830(11) 0.02546(16) Uani 0.178(2) 1 d D . P A 2
H34 H 1.287136 1.107123 0.698018 0.031 Uiso 0.178(2) 1 calc R U P A 2
C35 C 1.0891(19) 0.915(2) 0.6083(15) 0.016(3) Uani 0.178(2) 1 d D . P A 2
H35 H 1.046420 0.961608 0.565904 0.019 Uiso 0.178(2) 1 calc R U P A 2
C41 C 1.22807(15) 0.72180(15) 0.07472(10) 0.0184(2) Uani 1 1 d . . . . .
H41 H 1.130456 0.705035 0.108052 0.022 Uiso 1 1 calc R U . . .
Cl42 Cl 1.17411(4) 0.59365(4) -0.06044(2) 0.02104(8) Uani 1 1 d . . . . .
Cl43 Cl 1.32595(4) 0.92164(4) 0.06840(3) 0.02659(9) Uani 1 1 d . . . . .
Cl44 Cl 1.34748(4) 0.67953(5) 0.15896(3) 0.02927(9) Uani 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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
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
N1 C2 B3 177.21(13) . . ?
C2 B3 H3 107.2(8) . . ?
C2 B3 C4 113.30(10) . . ?
C4 B3 H3 113.0(8) . . ?
N8 B3 C2 108.20(10) . . ?
N8 B3 H3 107.1(8) . . ?
N8 B3 C4 107.76(10) . . ?
C5 C4 B3 124.28(11) . . ?
C5 C4 C21 118.5(2) . . ?
C5 C4 C31 121.1(10) . . ?
C21 C4 B3 117.2(2) . . ?
C31 C4 B3 114.4(10) . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.67(11) . . ?
C6 C5 H5 119.2 . . ?
C7 C6 C5 117.55(11) . . ?
C14 C6 C5 128.85(11) . . ?
C14 C6 C7 113.60(11) . . ?
N8 C7 C6 126.82(11) . . ?
N8 C7 C11 107.90(10) . . ?
C11 C7 C6 125.25(11) . . ?
C7 N8 B3 121.77(10) . . ?
N9 N8 B3 127.42(10) . . ?
N9 N8 C7 110.78(10) . . ?
N8 N9 N10 105.93(9) . . ?
N9 N10 C11 111.84(10) . . ?
N9 N10 C15 119.72(10) . . ?
C11 N10 C15 128.44(10) . . ?
C7 C11 C12 120.85(11) . . ?
N10 C11 C7 103.54(10) . . ?
N10 C11 C12 135.55(12) . . ?
C11 C12 H12 122.7 . . ?
C13 C12 C11 114.61(11) . . ?
C13 C12 H12 122.7 . . ?
C12 C13 H13 118.0 . . ?
C12 C13 C14 124.02(12) . . ?
C14 C13 H13 118.0 . . ?
C6 C14 C13 121.66(11) . . ?
C6 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C16 C15 N10 119.11(11) . . ?
C16 C15 C20 122.28(11) . . ?
C20 C15 N10 118.61(11) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.44(11) . . ?
C17 C16 H16 120.8 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.32(12) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.30(12) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.19(12) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 118.47(12) . . ?
C15 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C22 C21 C4 123.2(4) . . ?
C22 C21 C25 110.0(2) . . ?
C25 C21 C4 126.8(3) . . ?
C21 C22 H22 123.2 . . ?
C21 C22 S23 113.7(2) . . ?
S23 C22 H22 123.2 . . ?
C22 S23 C24 91.6(3) . . ?
S23 C24 H24 124.3 . . ?
C25 C24 S23 111.3(5) . . ?
C25 C24 H24 124.3 . . ?
C21 C25 H25 123.3 . . ?
C24 C25 C21 113.4(4) . . ?
C24 C25 H25 123.3 . . ?
C32 C31 C4 121.1(15) . . ?
C32 C31 C35 112.7(9) . . ?
C35 C31 C4 126.2(16) . . ?
C31 C32 H32 123.2 . . ?
C31 C32 S33 113.6(10) . . ?
S33 C32 H32 123.2 . . ?
C32 S33 C34 89.6(10) . . ?
S33 C34 H34 122.5 . . ?
C35 C34 S33 115.0(13) . . ?
C35 C34 H34 122.5 . . ?
C31 C35 H35 125.4 . . ?
C34 C35 C31 109.1(12) . . ?
C34 C35 H35 125.4 . . ?
Cl42 C41 H41 108.5 . . ?
Cl43 C41 H41 108.5 . . ?
Cl43 C41 Cl42 109.84(7) . . ?
Cl44 C41 H41 108.5 . . ?
Cl44 C41 Cl42 110.86(7) . . ?
Cl44 C41 Cl43 110.56(7) . . ?
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
N1 C2 1.1479(17) . ?
C2 B3 1.6030(18) . ?
B3 H3 1.107(16) . ?
B3 C4 1.6258(18) . ?
B3 N8 1.5773(17) . ?
C4 C5 1.3573(17) . ?
C4 C21 1.477(2) . ?
C4 C31 1.468(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.4527(17) . ?
C6 C7 1.4056(16) . ?
C6 C14 1.3844(17) . ?
C7 N8 1.3569(15) . ?
C7 C11 1.3849(17) . ?
N8 N9 1.3180(14) . ?
N9 N10 1.3434(14) . ?
N10 C11 1.3754(15) . ?
N10 C15 1.4333(15) . ?
C11 C12 1.4091(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.3786(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.4212(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.3870(17) . ?
C15 C20 1.3882(17) . ?
C16 H16 0.9500 . ?
C16 C17 1.3869(18) . ?
C17 H17 0.9500 . ?
C17 C18 1.3908(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.3890(19) . ?
C19 H19 0.9500 . ?
C19 C20 1.3895(18) . ?
C20 H20 0.9500 . ?
C21 C22 1.366(3) . ?
C21 C25 1.441(4) . ?
C22 H22 0.9500 . ?
C22 S23 1.705(4) . ?
S23 C24 1.714(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.368(8) . ?
C25 H25 0.9500 . ?
C31 C32 1.358(11) . ?
C31 C35 1.434(11) . ?
C32 H32 0.9500 . ?
C32 S33 1.704(10) . ?
S33 C34 1.713(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.367(13) . ?
C35 H35 0.9500 . ?
C41 H41 1.0000 . ?
C41 Cl42 1.7676(13) . ?
C41 Cl43 1.7666(13) . ?
C41 Cl44 1.7606(13) . ?
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
C2 B3 C4 C5 -123.69(13) . . . . ?
C2 B3 C4 C21 58.85(18) . . . . ?
C2 B3 C4 C31 62.2(5) . . . . ?
C2 B3 N8 C7 126.95(11) . . . . ?
C2 B3 N8 N9 -54.82(15) . . . . ?
B3 C4 C5 C6 2.57(19) . . . . ?
B3 C4 C21 C22 16.3(3) . . . . ?
B3 C4 C21 C25 -166.0(2) . . . . ?
B3 C4 C31 C32 -159.2(7) . . . . ?
B3 C4 C31 C35 20.8(7) . . . . ?
B3 N8 N9 N10 -178.69(10) . . . . ?
C4 B3 N8 C7 4.10(15) . . . . ?
C4 B3 N8 N9 -177.66(10) . . . . ?
C4 C5 C6 C7 -0.66(18) . . . . ?
C4 C5 C6 C14 178.51(13) . . . . ?
C4 C21 C22 S23 177.08(18) . . . . ?
C4 C21 C25 C24 -177.5(5) . . . . ?
C4 C31 C32 S33 -179.9(2) . . . . ?
C4 C31 C35 C34 -179.9(3) . . . . ?
C5 C4 C21 C22 -161.3(2) . . . . ?
C5 C4 C21 C25 16.4(3) . . . . ?
C5 C4 C31 C32 26.5(8) . . . . ?
C5 C4 C31 C35 -153.5(8) . . . . ?
C5 C6 C7 N8 0.93(18) . . . . ?
C5 C6 C7 C11 178.82(11) . . . . ?
C5 C6 C14 C13 -177.99(12) . . . . ?
C6 C7 N8 B3 -3.05(18) . . . . ?
C6 C7 N8 N9 178.45(11) . . . . ?
C6 C7 C11 N10 -178.33(11) . . . . ?
C6 C7 C11 C12 -0.64(19) . . . . ?
C7 C6 C14 C13 1.21(18) . . . . ?
C7 N8 N9 N10 -0.30(13) . . . . ?
C7 C11 C12 C13 0.94(17) . . . . ?
N8 B3 C4 C5 -4.02(16) . . . . ?
N8 B3 C4 C21 178.52(14) . . . . ?
N8 B3 C4 C31 -178.1(5) . . . . ?
N8 C7 C11 N10 -0.10(13) . . . . ?
N8 C7 C11 C12 177.59(11) . . . . ?
N8 N9 N10 C11 0.24(13) . . . . ?
N8 N9 N10 C15 -178.81(10) . . . . ?
N9 N10 C11 C7 -0.09(13) . . . . ?
N9 N10 C11 C12 -177.24(13) . . . . ?
N9 N10 C15 C16 44.36(16) . . . . ?
N9 N10 C15 C20 -135.38(12) . . . . ?
N10 C11 C12 C13 177.73(13) . . . . ?
N10 C15 C16 C17 -179.57(11) . . . . ?
N10 C15 C20 C19 -179.89(11) . . . . ?
C11 C7 N8 B3 178.75(10) . . . . ?
C11 C7 N8 N9 0.25(13) . . . . ?
C11 N10 C15 C16 -134.51(13) . . . . ?
C11 N10 C15 C20 45.75(18) . . . . ?
C11 C12 C13 C14 -0.20(19) . . . . ?
C12 C13 C14 C6 -0.9(2) . . . . ?
C14 C6 C7 N8 -178.36(12) . . . . ?
C14 C6 C7 C11 -0.47(18) . . . . ?
C15 N10 C11 C7 178.85(11) . . . . ?
C15 N10 C11 C12 1.7(2) . . . . ?
C15 C16 C17 C18 -0.74(19) . . . . ?
C16 C15 C20 C19 0.38(19) . . . . ?
C16 C17 C18 C19 0.8(2) . . . . ?
C17 C18 C19 C20 -0.2(2) . . . . ?
C18 C19 C20 C15 -0.34(19) . . . . ?
C20 C15 C16 C17 0.16(19) . . . . ?
C21 C4 C5 C6 180.00(16) . . . . ?
C21 C22 S23 C24 1.0(4) . . . . ?
C22 C21 C25 C24 0.5(5) . . . . ?
C22 S23 C24 C25 -0.7(6) . . . . ?
S23 C24 C25 C21 0.3(7) . . . . ?
C25 C21 C22 S23 -1.0(3) . . . . ?
C31 C4 C5 C6 176.3(6) . . . . ?
C31 C32 S33 C34 -0.2(3) . . . . ?
C32 C31 C35 C34 0.1(5) . . . . ?
C32 S33 C34 C35 0.2(5) . . . . ?
S33 C34 C35 C31 -0.2(7) . . . . ?
C35 C31 C32 S33 0.1(3) . . . . ?
