# Supplementary Information (SI) for Sensors & Diagnostics.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s
_audit_block_doi                 10.5517/ccdc.csd.cc2kg8cp
_database_code_depnum_ccdc_archive 'CCDC 2367202'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D4SD00228H 2024
loop_
_audit_author_name
_audit_author_address
ShengLi
;Shanxi Normal University
China
;
_audit_update_record             
;
2024-07-02 deposited with the CCDC.	2024-09-23 downloaded from the CCDC.
;
_audit_creation_date             2023-12-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H29 B N2 O2'
_chemical_formula_sum            'C28 H29 B N2 O2'
_chemical_formula_weight         436.34
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7983(4)
_cell_length_b                   11.6527(7)
_cell_length_c                   13.2826(8)
_cell_angle_alpha                77.243(3)
_cell_angle_beta                 87.408(2)
_cell_angle_gamma                86.971(2)
_cell_volume                     1174.87(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    268.00
_cell_measurement_theta_max      26.155
_cell_measurement_theta_min      2.617
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1401 before and 0.0719 after correction.
The Ratio of minimum to maximum transmission is 0.8508.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_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    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31875
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.450
_diffrn_reflns_theta_min         2.111
_diffrn_ambient_temperature      268.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3801
_reflns_number_total             4825
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4825
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.069
_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)+(0.0706P)²+0.2631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1412
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00I(H00I), C00J(H00J), C00K(H00K), C00O(H00O), C00P(H00P),
 C00S(H00S), C00T(H00T)
2.b Idealised Me refined as rotating group:
 C00L(H00A,H00B,H00C), C00M(H00D,H00E,H00F), C00N(H00H,H00L,H00M), C00R(H00N,
 H00Q,H00R), C00U(H00U,H00V,H00W), C00V(H00X,H00Y,H), C00X(H00Z,HA,HB)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O001 O 0.15177(13) 0.56449(9) 0.87011(8) 0.0353(3) Uani 1 1 d . . . . .
O002 O 0.27690(14) 0.68525(9) 0.72223(8) 0.0378(3) Uani 1 1 d . . . . .
N003 N 0.44257(16) 0.50239(11) 0.80799(10) 0.0337(3) Uani 1 1 d . . . . .
N004 N 0.18509(16) 0.48598(11) 0.70990(10) 0.0324(3) Uani 1 1 d . . . . .
C005 C 0.10176(19) 0.67953(14) 0.86434(12) 0.0351(3) Uani 1 1 d . . . . .
C006 C 0.48475(19) 0.22114(13) 0.70797(11) 0.0335(3) Uani 1 1 d . . . . .
C007 C 0.50769(19) 0.39454(13) 0.78793(11) 0.0327(3) Uani 1 1 d . . . . .
C008 C 0.5629(2) 0.22369(15) 0.61043(12) 0.0388(4) Uani 1 1 d . . . . .
C009 C 0.25054(19) 0.37601(13) 0.69686(11) 0.0324(3) Uani 1 1 d . . . . .
C00A C 0.41210(19) 0.33244(13) 0.73321(11) 0.0315(3) Uani 1 1 d . . . . .
C00B C 0.1312(2) 0.32895(14) 0.64053(12) 0.0355(3) Uani 1 1 d . . . . .
C00C C 0.6732(2) 0.37009(14) 0.83135(12) 0.0370(4) Uani 1 1 d . . . . .
C00D C 0.0330(2) 0.50802(14) 0.66204(12) 0.0376(4) Uani 1 1 d . . . . .
C00E C 0.1759(2) 0.75137(14) 0.77711(13) 0.0370(4) Uani 1 1 d . . . . .
C00F C 0.5615(2) 0.54304(14) 0.86110(12) 0.0377(4) Uani 1 1 d . . . . .
C00G C -0.0009(2) 0.41324(15) 0.61925(13) 0.0404(4) Uani 1 1 d . . . . .
H00G H -0.097296 0.407595 0.582188 0.049 Uiso 1 1 calc R U . . .
C00H C 0.4722(2) 0.11441(14) 0.78119(13) 0.0407(4) Uani 1 1 d . . . . .
C00I C -0.0075(2) 0.72574(16) 0.93084(13) 0.0440(4) Uani 1 1 d . . . . .
H00I H -0.057478 0.677871 0.988990 0.053 Uiso 1 1 calc R U . . .
C00J C 0.7038(2) 0.46330(15) 0.87556(13) 0.0412(4) Uani 1 1 d . . . . .
H00J H 0.802615 0.471804 0.909387 0.049 Uiso 1 1 calc R U . . .
C00K C 0.1446(2) 0.87118(15) 0.75397(15) 0.0477(4) Uani 1 1 d . . . . .
H00K H 0.195269 0.918899 0.696001 0.057 Uiso 1 1 calc R U . . .
C00L C 0.7929(2) 0.26393(16) 0.83460(14) 0.0470(4) Uani 1 1 d . . . . .
H00A H 0.753756 0.199859 0.887807 0.070 Uiso 1 1 calc R U . . .
H00B H 0.906517 0.282437 0.848960 0.070 Uiso 1 1 calc R U . . .
H00C H 0.794848 0.241736 0.769108 0.070 Uiso 1 1 calc R U . . .
C00M C 0.1367(2) 0.21151(15) 0.61189(14) 0.0459(4) Uani 1 1 d . . . . .
H00D H 0.226835 0.208623 0.560698 0.069 Uiso 1 1 calc R U . . .
H00E H 0.028608 0.200110 0.584512 0.069 Uiso 1 1 calc R U . . .
H00F H 0.158291 0.150493 0.672084 0.069 Uiso 1 1 calc R U . . .
C00N C 0.3811(3) 0.11026(17) 0.88438(14) 0.0563(5) Uani 1 1 d . . . . .
H00H H 0.450633 0.144559 0.926829 0.085 Uiso 1 1 calc R U . . .
H00L H 0.361799 0.029881 0.917677 0.085 Uiso 1 1 calc R U . . .
H00M H 0.272888 0.153708 0.874345 0.085 Uiso 1 1 calc R U . . .
C00O C 0.6306(2) 0.11799(18) 0.58957(15) 0.0513(5) Uani 1 1 d . . . . .
H00O H 0.684245 0.118719 0.525474 0.062 Uiso 1 1 calc R U . . .
C00P C -0.0404(2) 0.84737(18) 0.90749(16) 0.0553(5) Uani 1 1 d . . . . .
H00P H -0.113676 0.881259 0.951094 0.066 Uiso 1 1 calc R U . . .
C00Q C 0.6208(3) 0.01179(17) 0.66094(17) 0.0554(5) Uani 1 1 d . . . . .
C00R C -0.0755(2) 0.61828(15) 0.65686(14) 0.0470(4) Uani 1 1 d . . . . .
H00N H -0.100387 0.629811 0.725479 0.070 Uiso 1 1 calc R U . . .
H00Q H -0.181021 0.612006 0.624309 0.070 Uiso 1 1 calc R U . . .
H00R H -0.015069 0.684014 0.617473 0.070 Uiso 1 1 calc R U . . .
C00S C 0.0331(3) 0.91838(17) 0.82138(17) 0.0573(5) Uani 1 1 d . . . . .
H00S H 0.008201 0.999145 0.807773 0.069 Uiso 1 1 calc R U . . .
C00T C 0.5406(3) 0.01206(16) 0.75587(16) 0.0519(5) Uani 1 1 d . . . . .
H00T H 0.532395 -0.058744 0.804196 0.062 Uiso 1 1 calc R U . . .
C00U C 0.5404(2) 0.65539(16) 0.89682(15) 0.0485(4) Uani 1 1 d . . . . .
H00U H 0.554055 0.720448 0.838894 0.073 Uiso 1 1 calc R U . . .
H00V H 0.625606 0.657053 0.946366 0.073 Uiso 1 1 calc R U . . .
H00W H 0.427907 0.661201 0.928259 0.073 Uiso 1 1 calc R U . . .
C00V C 0.5685(2) 0.33659(18) 0.52897(13) 0.0512(5) Uani 1 1 d . . . . .
H00X H 0.458999 0.352999 0.497374 0.077 Uiso 1 1 calc R U . . .
H00Y H 0.655793 0.328489 0.477378 0.077 Uiso 1 1 calc R U . . .
H H 0.594259 0.400126 0.560343 0.077 Uiso 1 1 calc R U . . .
B00W B 0.2638(2) 0.56122(15) 0.77759(13) 0.0325(4) Uani 1 1 d . . . . .
C00X C 0.6925(4) -0.1018(2) 0.6357(2) 0.0870(9) Uani 1 1 d . . . . .
H00Z H 0.599710 -0.148500 0.625497 0.131 Uiso 1 1 calc R U . . .
HA H 0.759828 -0.144594 0.691706 0.131 Uiso 1 1 calc R U . . .
HB H 0.763674 -0.084518 0.573795 0.131 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
O001 C005 1.3628(18) . ?
O001 B00W 1.482(2) . ?
O002 C00E 1.3699(18) . ?
O002 B00W 1.476(2) . ?
N003 C007 1.4058(19) . ?
N003 C00F 1.355(2) . ?
N003 B00W 1.550(2) . ?
N004 C009 1.3976(19) . ?
N004 C00D 1.356(2) . ?
N004 B00W 1.552(2) . ?
C005 C00E 1.393(2) . ?
C005 C00I 1.375(2) . ?
C006 C008 1.402(2) . ?
C006 C00A 1.487(2) . ?
C006 C00H 1.404(2) . ?
C007 C00A 1.395(2) . ?
C007 C00C 1.427(2) . ?
C008 C00O 1.393(2) . ?
C008 C00V 1.509(2) . ?
C009 C00A 1.399(2) . ?
C009 C00B 1.423(2) . ?
C00B C00G 1.379(2) . ?
C00B C00M 1.497(2) . ?
C00C C00J 1.380(2) . ?
C00C C00L 1.504(2) . ?
C00D C00G 1.391(2) . ?
C00D C00R 1.491(2) . ?
C00E C00K 1.373(2) . ?
C00F C00J 1.401(2) . ?
C00F C00U 1.487(2) . ?
C00G H00G 0.9300 . ?
C00H C00N 1.507(3) . ?
C00H C00T 1.383(2) . ?
C00I H00I 0.9300 . ?
C00I C00P 1.395(3) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00K C00S 1.399(3) . ?
C00L H00A 0.9600 . ?
C00L H00B 0.9600 . ?
C00L H00C 0.9600 . ?
C00M H00D 0.9600 . ?
C00M H00E 0.9600 . ?
C00M H00F 0.9600 . ?
C00N H00H 0.9600 . ?
C00N H00L 0.9600 . ?
C00N H00M 0.9600 . ?
C00O H00O 0.9300 . ?
C00O C00Q 1.386(3) . ?
C00P H00P 0.9300 . ?
C00P C00S 1.376(3) . ?
C00Q C00T 1.382(3) . ?
C00Q C00X 1.509(3) . ?
C00R H00N 0.9600 . ?
C00R H00Q 0.9600 . ?
C00R H00R 0.9600 . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9600 . ?
C00U H00V 0.9600 . ?
C00U H00W 0.9600 . ?
C00V H00X 0.9600 . ?
C00V H00Y 0.9600 . ?
C00V H 0.9600 . ?
C00X H00Z 0.9600 . ?
C00X HA 0.9600 . ?
C00X HB 0.9600 . ?

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
C005 O001 B00W 106.68(11) . . ?
C00E O002 B00W 106.62(12) . . ?
C007 N003 B00W 125.69(13) . . ?
C00F N003 C007 107.73(13) . . ?
C00F N003 B00W 126.56(13) . . ?
C009 N004 B00W 125.37(12) . . ?
C00D N004 C009 107.57(13) . . ?
C00D N004 B00W 126.73(13) . . ?
O001 C005 C00E 110.68(13) . . ?
O001 C005 C00I 128.05(15) . . ?
C00I C005 C00E 121.26(15) . . ?
C008 C006 C00A 119.50(14) . . ?
C008 C006 C00H 120.60(14) . . ?
C00H C006 C00A 119.89(14) . . ?
N003 C007 C00C 108.04(13) . . ?
C00A C007 N003 120.36(13) . . ?
C00A C007 C00C 131.60(14) . . ?
C006 C008 C00V 121.15(15) . . ?
C00O C008 C006 118.01(16) . . ?
C00O C008 C00V 120.80(16) . . ?
N004 C009 C00A 120.59(14) . . ?
N004 C009 C00B 108.41(13) . . ?
C00A C009 C00B 130.94(14) . . ?
C007 C00A C006 120.20(13) . . ?
C007 C00A C009 120.96(14) . . ?
C009 C00A C006 118.77(13) . . ?
C009 C00B C00M 129.23(14) . . ?
C00G C00B C009 105.72(13) . . ?
C00G C00B C00M 125.00(15) . . ?
C007 C00C C00L 129.02(15) . . ?
C00J C00C C007 106.21(14) . . ?
C00J C00C C00L 124.73(15) . . ?
N004 C00D C00G 109.12(13) . . ?
N004 C00D C00R 123.94(15) . . ?
C00G C00D C00R 126.94(15) . . ?
O002 C00E C005 110.51(13) . . ?
O002 C00E C00K 127.75(16) . . ?
C00K C00E C005 121.74(15) . . ?
N003 C00F C00J 109.23(14) . . ?
N003 C00F C00U 124.15(15) . . ?
C00J C00F C00U 126.62(15) . . ?
C00B C00G C00D 109.17(14) . . ?
C00B C00G H00G 125.4 . . ?
C00D C00G H00G 125.4 . . ?
C006 C00H C00N 120.85(15) . . ?
C00T C00H C006 118.81(16) . . ?
C00T C00H C00N 120.31(16) . . ?
C005 C00I H00I 121.4 . . ?
C005 C00I C00P 117.25(17) . . ?
C00P C00I H00I 121.4 . . ?
C00C C00J C00F 108.79(14) . . ?
C00C C00J H00J 125.6 . . ?
C00F C00J H00J 125.6 . . ?
C00E C00K H00K 121.4 . . ?
C00E C00K C00S 117.10(18) . . ?
C00S C00K H00K 121.4 . . ?
C00C C00L H00A 109.5 . . ?
C00C C00L H00B 109.5 . . ?
C00C C00L H00C 109.5 . . ?
H00A C00L H00B 109.5 . . ?
H00A C00L H00C 109.5 . . ?
H00B C00L H00C 109.5 . . ?
C00B C00M H00D 109.5 . . ?
C00B C00M H00E 109.5 . . ?
C00B C00M H00F 109.5 . . ?
H00D C00M H00E 109.5 . . ?
H00D C00M H00F 109.5 . . ?
H00E C00M H00F 109.5 . . ?
C00H C00N H00H 109.5 . . ?
C00H C00N H00L 109.5 . . ?
C00H C00N H00M 109.5 . . ?
H00H C00N H00L 109.5 . . ?
H00H C00N H00M 109.5 . . ?
H00L C00N H00M 109.5 . . ?
C008 C00O H00O 118.8 . . ?
C00Q C00O C008 122.35(17) . . ?
C00Q C00O H00O 118.8 . . ?
C00I C00P H00P 119.3 . . ?
C00S C00P C00I 121.49(17) . . ?
C00S C00P H00P 119.3 . . ?
C00O C00Q C00X 121.3(2) . . ?
C00T C00Q C00O 118.18(16) . . ?
C00T C00Q C00X 120.5(2) . . ?
C00D C00R H00N 109.5 . . ?
C00D C00R H00Q 109.5 . . ?
C00D C00R H00R 109.5 . . ?
H00N C00R H00Q 109.5 . . ?
H00N C00R H00R 109.5 . . ?
H00Q C00R H00R 109.5 . . ?
C00K C00S H00S 119.4 . . ?
C00P C00S C00K 121.16(18) . . ?
C00P C00S H00S 119.4 . . ?
C00H C00T H00T 119.0 . . ?
C00Q C00T C00H 122.03(18) . . ?
C00Q C00T H00T 119.0 . . ?
C00F C00U H00U 109.5 . . ?
C00F C00U H00V 109.5 . . ?
C00F C00U H00W 109.5 . . ?
H00U C00U H00V 109.5 . . ?
H00U C00U H00W 109.5 . . ?
H00V C00U H00W 109.5 . . ?
C008 C00V H00X 109.5 . . ?
C008 C00V H00Y 109.5 . . ?
C008 C00V H 109.5 . . ?
H00X C00V H00Y 109.5 . . ?
H00X C00V H 109.5 . . ?
H00Y C00V H 109.5 . . ?
O001 B00W N003 111.30(12) . . ?
O001 B00W N004 110.53(12) . . ?
O002 B00W O001 105.46(12) . . ?
O002 B00W N003 111.73(13) . . ?
O002 B00W N004 111.74(12) . . ?
N003 B00W N004 106.17(12) . . ?
C00Q C00X H00Z 109.5 . . ?
C00Q C00X HA 109.5 . . ?
C00Q C00X HB 109.5 . . ?
H00Z C00X HA 109.5 . . ?
H00Z C00X HB 109.5 . . ?
HA C00X HB 109.5 . . ?

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
O001 C005 C00E O002 0.32(18) . . . . ?
O001 C005 C00E C00K 179.73(15) . . . . ?
O001 C005 C00I C00P -179.31(15) . . . . ?
O002 C00E C00K C00S 178.68(16) . . . . ?
N003 C007 C00A C006 177.20(13) . . . . ?
N003 C007 C00A C009 0.3(2) . . . . ?
N003 C007 C00C C00J -0.34(17) . . . . ?
N003 C007 C00C C00L 177.40(15) . . . . ?
N003 C00F C00J C00C -0.49(19) . . . . ?
N004 C009 C00A C006 -173.59(13) . . . . ?
N004 C009 C00A C007 3.4(2) . . . . ?
N004 C009 C00B C00G 1.34(17) . . . . ?
N004 C009 C00B C00M -176.29(16) . . . . ?
N004 C00D C00G C00B 0.30(19) . . . . ?
C005 O001 B00W O002 2.18(15) . . . . ?
C005 O001 B00W N003 123.52(13) . . . . ?
C005 O001 B00W N004 -118.76(13) . . . . ?
C005 C00E C00K C00S -0.6(3) . . . . ?
C005 C00I C00P C00S 0.1(3) . . . . ?
C006 C008 C00O C00Q 0.9(3) . . . . ?
C006 C00H C00T C00Q 0.1(3) . . . . ?
C007 N003 C00F C00J 0.26(17) . . . . ?
C007 N003 C00F C00U 179.99(15) . . . . ?
C007 N003 B00W O001 113.29(15) . . . . ?
C007 N003 B00W O002 -129.10(15) . . . . ?
C007 N003 B00W N004 -7.05(19) . . . . ?
C007 C00C C00J C00F 0.50(18) . . . . ?
C008 C006 C00A C007 -97.15(18) . . . . ?
C008 C006 C00A C009 79.85(19) . . . . ?
C008 C006 C00H C00N -177.15(16) . . . . ?
C008 C006 C00H C00T 0.9(3) . . . . ?
C008 C00O C00Q C00T 0.0(3) . . . . ?
C008 C00O C00Q C00X 178.93(18) . . . . ?
C009 N004 C00D C00G 0.55(17) . . . . ?
C009 N004 C00D C00R -178.78(15) . . . . ?
C009 N004 B00W O001 -110.01(15) . . . . ?
C009 N004 B00W O002 132.87(14) . . . . ?
C009 N004 B00W N003 10.82(19) . . . . ?
C009 C00B C00G C00D -1.00(18) . . . . ?
C00A C006 C008 C00O 179.60(14) . . . . ?
C00A C006 C008 C00V -2.5(2) . . . . ?
C00A C006 C00H C00N 1.9(2) . . . . ?
C00A C006 C00H C00T 179.93(15) . . . . ?
C00A C007 C00C C00J 179.21(16) . . . . ?
C00A C007 C00C C00L -3.0(3) . . . . ?
C00A C009 C00B C00G -175.82(16) . . . . ?
C00A C009 C00B C00M 6.6(3) . . . . ?
C00B C009 C00A C006 3.3(2) . . . . ?
C00B C009 C00A C007 -179.74(15) . . . . ?
C00C C007 C00A C006 -2.3(2) . . . . ?
C00C C007 C00A C009 -179.23(15) . . . . ?
C00D N004 C009 C00A 176.33(14) . . . . ?
C00D N004 C009 C00B -1.18(16) . . . . ?
C00D N004 B00W O001 62.54(19) . . . . ?
C00D N004 B00W O002 -54.6(2) . . . . ?
C00D N004 B00W N003 -176.63(13) . . . . ?
C00E O002 B00W O001 -1.99(15) . . . . ?
C00E O002 B00W N003 -123.05(13) . . . . ?
C00E O002 B00W N004 118.15(13) . . . . ?
C00E C005 C00I C00P -0.2(2) . . . . ?
C00E C00K C00S C00P 0.5(3) . . . . ?
C00F N003 C007 C00A -179.56(14) . . . . ?
C00F N003 C007 C00C 0.05(17) . . . . ?
C00F N003 B00W O001 -64.49(19) . . . . ?
C00F N003 B00W O002 53.1(2) . . . . ?
C00F N003 B00W N004 175.18(13) . . . . ?
C00H C006 C008 C00O -1.4(2) . . . . ?
C00H C006 C008 C00V 176.57(15) . . . . ?
C00H C006 C00A C007 83.82(19) . . . . ?
C00H C006 C00A C009 -99.18(18) . . . . ?
C00I C005 C00E O002 -178.92(14) . . . . ?
C00I C005 C00E C00K 0.5(3) . . . . ?
C00I C00P C00S C00K -0.3(3) . . . . ?
C00L C00C C00J C00F -177.37(15) . . . . ?
C00M C00B C00G C00D 176.75(15) . . . . ?
C00N C00H C00T C00Q 178.15(18) . . . . ?
C00O C00Q C00T C00H -0.5(3) . . . . ?
C00R C00D C00G C00B 179.61(16) . . . . ?
C00U C00F C00J C00C 179.79(16) . . . . ?
C00V C008 C00O C00Q -177.05(17) . . . . ?
B00W O001 C005 C00E -1.59(17) . . . . ?
B00W O001 C005 C00I 177.58(16) . . . . ?
B00W O002 C00E C005 1.11(17) . . . . ?
B00W O002 C00E C00K -178.27(17) . . . . ?
B00W N003 C007 C00A 2.3(2) . . . . ?
B00W N003 C007 C00C -178.07(13) . . . . ?
B00W N003 C00F C00J 178.36(14) . . . . ?
B00W N003 C00F C00U -1.9(2) . . . . ?
B00W N004 C009 C00A -9.9(2) . . . . ?
B00W N004 C009 C00B 172.57(13) . . . . ?
B00W N004 C00D C00G -173.08(14) . . . . ?
B00W N004 C00D C00R 7.6(2) . . . . ?
C00X C00Q C00T C00H -179.45(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
