# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data_a1_gjh_0m
_database_code_depnum_ccdc_archive 'CCDC 2415602'
loop_
_audit_author_name
_audit_author_address
'Chengyu He'
;China West Normol University
China
;
_audit_update_record             
;
2025-01-09 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;
_audit_creation_date             2025-01-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H27 B F3 N O3'
_chemical_formula_sum            'C29 H27 B F3 N O3'
_chemical_formula_weight         505.32
_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 0.0181 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'
F F 0.0727 0.0534 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.9881(4)
_cell_length_b                   13.1835(4)
_cell_length_c                   14.3886(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.046(2)
_cell_angle_gamma                90
_cell_volume                     2574.10(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4714
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      68.275
_cell_measurement_theta_min      0.985
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.792
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1750 before and 0.1042 after correction.
The Ratio of minimum to maximum transmission is 0.6707.
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    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34191
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.279
_diffrn_reflns_theta_min         3.954
_diffrn_ambient_temperature      291.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3861
_reflns_number_total             4642
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4642
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0715
_refine_ls_restrained_S_all      1.040
_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)+(0.1012P)²+1.3046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.1881
_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 Ternary CH refined with riding coordinates:
 C00A(H00A)
2.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00L(H00L),
 C00O(H00O), C00Q(H00Q), C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X)
2.c Idealised Me refined as rotating group:
 C00Y(H00B,H00C,H00D), C00Z(H00E,H00K,H00M), C010(H01A,H01B,H01C), C011(H01D,
 H01E,H01F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
F2 F 0.71427(12) 0.87752(13) 0.56203(13) 0.0761(5) Uani 1 1 d . . . . .
O002 O 0.75869(14) 0.64398(12) 0.37764(10) 0.0516(4) Uani 1 1 d . . . . .
O003 O 0.75410(15) 0.48152(13) 0.32691(11) 0.0577(5) Uani 1 1 d . . . . .
N004 N 0.83680(13) 0.71826(14) 0.67132(12) 0.0398(4) Uani 1 1 d . . . . .
F1 F 0.86035(15) 0.88963(16) 0.54739(14) 0.0925(7) Uani 1 1 d . . . . .
F3 F 0.80947(18) 0.98603(12) 0.64377(14) 0.0987(7) Uani 1 1 d . . . . .
O007 O 0.88627(19) 0.85309(15) 0.76948(15) 0.0845(7) Uani 1 1 d . . . . .
C008 C 0.66659(15) 0.66409(15) 0.59207(14) 0.0368(5) Uani 1 1 d . . . . .
C009 C 0.81700(14) 0.56420(16) 0.58605(14) 0.0357(5) Uani 1 1 d . . . . .
C00A C 0.77359(15) 0.67045(15) 0.58428(14) 0.0356(5) Uani 1 1 d . . . . .
H00A H 0.7783 0.7071 0.5263 0.043 Uiso 1 1 calc R . . . .
C00B C 0.84485(15) 0.39751(16) 0.51883(14) 0.0378(5) Uani 1 1 d . . . . .
C00C C 0.81078(15) 0.50542(16) 0.50813(14) 0.0369(5) Uani 1 1 d . . . . .
C00D C 0.86806(15) 0.54665(16) 0.68745(14) 0.0384(5) Uani 1 1 d . . . . .
C00E C 0.88140(16) 0.63968(17) 0.73514(15) 0.0419(5) Uani 1 1 d . . . . .
C00F C 0.90695(18) 0.45935(19) 0.73727(16) 0.0490(6) Uani 1 1 d . . . . .
H00F H 0.8991 0.3964 0.7071 0.059 Uiso 1 1 calc R . . . .
C00G C 0.93304(18) 0.36845(19) 0.5004(2) 0.0550(6) Uani 1 1 d . . . . .
H00G H 0.9714 0.4161 0.4784 0.066 Uiso 1 1 calc R . . . .
C00H C 0.78754(18) 0.32343(19) 0.54652(17) 0.0506(6) Uani 1 1 d . . . . .
H00H H 0.7271 0.3410 0.5582 0.061 Uiso 1 1 calc R . . . .
C00I C 0.59259(18) 0.6441(2) 0.51139(17) 0.0579(7) Uani 1 1 d . . . . .
H00I H 0.6082 0.6377 0.4524 0.069 Uiso 1 1 calc R . . . .
C00J C 0.9576(2) 0.4680(2) 0.83262(17) 0.0601(7) Uani 1 1 d . . . . .
H00J H 0.9827 0.4101 0.8668 0.072 Uiso 1 1 calc R . . . .
C00K C 0.84536(18) 0.81798(18) 0.69254(17) 0.0496(6) Uani 1 1 d . . . . .
C00L C 0.9077(2) 0.1968(2) 0.54197(19) 0.0669(8) Uani 1 1 d . . . . .
H00L H 0.9292 0.1299 0.5504 0.080 Uiso 1 1 calc R . . . .
C00M C 0.71728(19) 0.54079(18) 0.24010(15) 0.0502(6) Uani 1 1 d . . . . .
C00N C 0.8057(2) 0.89304(19) 0.61046(19) 0.0545(6) Uani 1 1 d . . . . .
C00O C 0.49604(18) 0.6335(2) 0.51666(19) 0.0630(7) Uani 1 1 d . . . . .
H00O H 0.4474 0.6191 0.4616 0.076 Uiso 1 1 calc R . . . .
C00P C 0.7363(2) 0.65240(18) 0.27414(15) 0.0508(6) Uani 1 1 d . . . . .
C00Q C 0.8186(2) 0.2234(2) 0.55719(19) 0.0623(7) Uani 1 1 d . . . . .
H00Q H 0.7785 0.1743 0.5748 0.075 Uiso 1 1 calc R . . . .
C00R C 0.64094(18) 0.6748(2) 0.67809(17) 0.0561(7) Uani 1 1 d . . . . .
H00R H 0.6895 0.6887 0.7334 0.067 Uiso 1 1 calc R . . . .
B1 B 0.77281(17) 0.54469(18) 0.40291(16) 0.0373(5) Uani 1 1 d . . . . .
C00T C 0.93308(19) 0.6487(2) 0.83008(16) 0.0551(6) Uani 1 1 d . . . . .
H00T H 0.9418 0.7113 0.8608 0.066 Uiso 1 1 calc R . . . .
C00U C 0.47129(18) 0.6443(2) 0.60277(19) 0.0592(7) Uani 1 1 d . . . . .
H00U H 0.4061 0.6374 0.6065 0.071 Uiso 1 1 calc R . . . .
C00V C 0.9653(2) 0.2688(2) 0.5144(2) 0.0715(8) Uani 1 1 d . . . . .
H00V H 1.0265 0.2510 0.5048 0.086 Uiso 1 1 calc R . . . .
C00W C 0.9711(2) 0.5607(2) 0.87715(18) 0.0618(7) Uani 1 1 d . . . . .
H00W H 1.0068 0.5645 0.9406 0.074 Uiso 1 1 calc R . . . .
C00X C 0.5439(2) 0.6652(3) 0.68331(19) 0.0681(8) Uani 1 1 d . . . . .
H00X H 0.5278 0.6731 0.7419 0.082 Uiso 1 1 calc R . . . .
C00Y C 0.6080(3) 0.5171(3) 0.2077(3) 0.1041(14) Uani 1 1 d . . . . .
H00B H 0.5990 0.4453 0.1979 0.156 Uiso 1 1 calc GR . . . .
H00C H 0.5802 0.5520 0.1489 0.156 Uiso 1 1 calc GR . . . .
H00D H 0.5756 0.5388 0.2560 0.156 Uiso 1 1 calc GR . . . .
C00Z C 0.7670(4) 0.5071(3) 0.1648(3) 0.1014(13) Uani 1 1 d . . . . .
H00E H 0.8371 0.5079 0.1902 0.152 Uiso 1 1 calc GR . . . .
H00K H 0.7498 0.5522 0.1109 0.152 Uiso 1 1 calc GR . . . .
H00M H 0.7461 0.4396 0.1447 0.152 Uiso 1 1 calc GR . . . .
C010 C 0.6542(4) 0.7252(3) 0.2416(3) 0.1237(19) Uani 1 1 d . . . . .
H01A H 0.5977 0.7026 0.2625 0.186 Uiso 1 1 calc GR . . . .
H01B H 0.6380 0.7293 0.1729 0.186 Uiso 1 1 calc GR . . . .
H01C H 0.6739 0.7909 0.2682 0.186 Uiso 1 1 calc GR . . . .
C011 C 0.8287(4) 0.6964(4) 0.2524(3) 0.129(2) Uani 1 1 d . . . . .
H01D H 0.8481 0.7561 0.2904 0.193 Uiso 1 1 calc GR . . . .
H01E H 0.8158 0.7137 0.1857 0.193 Uiso 1 1 calc GR . . . .
H01F H 0.8808 0.6471 0.2673 0.193 Uiso 1 1 calc GR . . . .


_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
F2 C00N 1.316(3) . ?
O002 C00P 1.450(3) . ?
O002 B1 1.360(3) . ?
O003 C00M 1.457(3) . ?
O003 B1 1.349(3) . ?
N004 C00A 1.487(3) . ?
N004 C00E 1.424(3) . ?
N004 C00K 1.348(3) . ?
F1 C00N 1.322(3) . ?
F3 C00N 1.313(3) . ?
O007 C00K 1.208(3) . ?
C008 C00A 1.530(3) . ?
C008 C00I 1.380(3) . ?
C008 C00R 1.377(3) . ?
C009 C00A 1.524(3) . ?
C009 C00C 1.348(3) . ?
C009 C00D 1.479(3) . ?
C00A H00A 0.9800 . ?
C00B C00C 1.496(3) . ?
C00B C00G 1.377(3) . ?
C00B C00H 1.382(3) . ?
C00C B1 1.566(3) . ?
C00D C00E 1.396(3) . ?
C00D C00F 1.395(3) . ?
C00E C00T 1.387(3) . ?
C00F H00F 0.9300 . ?
C00F C00J 1.388(3) . ?
C00G H00G 0.9300 . ?
C00G C00V 1.387(4) . ?
C00H H00H 0.9300 . ?
C00H C00Q 1.385(4) . ?
C00I H00I 0.9300 . ?
C00I C00O 1.378(4) . ?
C00J H00J 0.9300 . ?
C00J C00W 1.372(4) . ?
C00K C00N 1.537(3) . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.363(4) . ?
C00L C00V 1.365(5) . ?
C00M C00P 1.553(3) . ?
C00M C00Y 1.519(4) . ?
C00M C00Z 1.490(4) . ?
C00O H00O 0.9300 . ?
C00O C00U 1.372(4) . ?
C00P C010 1.482(4) . ?
C00P C011 1.517(5) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00X 1.383(4) . ?
C00T H00T 0.9300 . ?
C00T C00W 1.382(4) . ?
C00U H00U 0.9300 . ?
C00U C00X 1.371(4) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00Y H00B 0.9600 . ?
C00Y H00C 0.9600 . ?
C00Y H00D 0.9600 . ?
C00Z H00E 0.9600 . ?
C00Z H00K 0.9600 . ?
C00Z H00M 0.9600 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H01D 0.9600 . ?
C011 H01E 0.9600 . ?
C011 H01F 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
B1 O002 C00P 109.23(17) . . ?
B1 O003 C00M 108.81(18) . . ?
C00E N004 C00A 108.22(16) . . ?
C00K N004 C00A 127.31(18) . . ?
C00K N004 C00E 124.22(18) . . ?
C00I C008 C00A 119.74(19) . . ?
C00R C008 C00A 122.22(19) . . ?
C00R C008 C00I 118.0(2) . . ?
C00C C009 C00A 124.69(18) . . ?
C00C C009 C00D 130.45(19) . . ?
C00D C009 C00A 104.79(17) . . ?
N004 C00A C008 110.72(16) . . ?
N004 C00A C009 102.86(15) . . ?
N004 C00A H00A 111.0 . . ?
C008 C00A H00A 111.0 . . ?
C009 C00A C008 109.95(16) . . ?
C009 C00A H00A 111.0 . . ?
C00G C00B C00C 121.5(2) . . ?
C00G C00B C00H 117.9(2) . . ?
C00H C00B C00C 120.6(2) . . ?
C009 C00C C00B 120.41(18) . . ?
C009 C00C B1 123.53(19) . . ?
C00B C00C B1 116.01(17) . . ?
C00E C00D C009 108.81(18) . . ?
C00F C00D C009 132.1(2) . . ?
C00F C00D C00E 118.9(2) . . ?
C00D C00E N004 109.69(18) . . ?
C00T C00E N004 128.0(2) . . ?
C00T C00E C00D 122.3(2) . . ?
C00D C00F H00F 120.6 . . ?
C00J C00F C00D 118.8(2) . . ?
C00J C00F H00F 120.6 . . ?
C00B C00G H00G 119.6 . . ?
C00B C00G C00V 120.7(3) . . ?
C00V C00G H00G 119.6 . . ?
C00B C00H H00H 119.5 . . ?
C00B C00H C00Q 121.1(2) . . ?
C00Q C00H H00H 119.5 . . ?
C008 C00I H00I 119.4 . . ?
C00O C00I C008 121.2(2) . . ?
C00O C00I H00I 119.4 . . ?
C00F C00J H00J 119.5 . . ?
C00W C00J C00F 121.0(2) . . ?
C00W C00J H00J 119.5 . . ?
N004 C00K C00N 117.3(2) . . ?
O007 C00K N004 125.3(2) . . ?
O007 C00K C00N 117.4(2) . . ?
C00Q C00L H00L 120.1 . . ?
C00Q C00L C00V 119.7(3) . . ?
C00V C00L H00L 120.1 . . ?
O003 C00M C00P 103.88(17) . . ?
O003 C00M C00Y 105.8(2) . . ?
O003 C00M C00Z 109.5(2) . . ?
C00Y C00M C00P 112.0(3) . . ?
C00Z C00M C00P 115.9(2) . . ?
C00Z C00M C00Y 109.2(3) . . ?
F2 C00N F1 106.3(2) . . ?
F2 C00N C00K 115.5(2) . . ?
F1 C00N C00K 110.2(2) . . ?
F3 C00N F2 106.6(2) . . ?
F3 C00N F1 107.7(2) . . ?
F3 C00N C00K 110.2(2) . . ?
C00I C00O H00O 119.8 . . ?
C00U C00O C00I 120.3(2) . . ?
C00U C00O H00O 119.8 . . ?
O002 C00P C00M 103.24(17) . . ?
O002 C00P C010 109.4(3) . . ?
O002 C00P C011 105.0(2) . . ?
C010 C00P C00M 117.0(3) . . ?
C010 C00P C011 108.7(4) . . ?
C011 C00P C00M 112.7(3) . . ?
C00H C00Q H00Q 120.0 . . ?
C00L C00Q C00H 120.1(3) . . ?
C00L C00Q H00Q 120.0 . . ?
C008 C00R H00R 119.6 . . ?
C008 C00R C00X 120.8(2) . . ?
C00X C00R H00R 119.6 . . ?
O002 B1 C00C 124.74(19) . . ?
O003 B1 O002 112.99(19) . . ?
O003 B1 C00C 122.2(2) . . ?
C00E C00T H00T 121.4 . . ?
C00W C00T C00E 117.2(2) . . ?
C00W C00T H00T 121.4 . . ?
C00O C00U H00U 120.5 . . ?
C00X C00U C00O 119.1(2) . . ?
C00X C00U H00U 120.5 . . ?
C00G C00V H00V 119.8 . . ?
C00L C00V C00G 120.4(3) . . ?
C00L C00V H00V 119.8 . . ?
C00J C00W C00T 121.7(2) . . ?
C00J C00W H00W 119.2 . . ?
C00T C00W H00W 119.2 . . ?
C00R C00X H00X 119.7 . . ?
C00U C00X C00R 120.5(2) . . ?
C00U C00X H00X 119.7 . . ?
C00M C00Y H00B 109.5 . . ?
C00M C00Y H00C 109.5 . . ?
C00M C00Y H00D 109.5 . . ?
H00B C00Y H00C 109.5 . . ?
H00B C00Y H00D 109.5 . . ?
H00C C00Y H00D 109.5 . . ?
C00M C00Z H00E 109.5 . . ?
C00M C00Z H00K 109.5 . . ?
C00M C00Z H00M 109.5 . . ?
H00E C00Z H00K 109.5 . . ?
H00E C00Z H00M 109.5 . . ?
H00K C00Z H00M 109.5 . . ?
C00P C010 H01A 109.5 . . ?
C00P C010 H01B 109.5 . . ?
C00P C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00P C011 H01D 109.5 . . ?
C00P C011 H01E 109.5 . . ?
C00P C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 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
O003 C00M C00P O002 -13.3(3) . . . . ?
O003 C00M C00P C010 -133.4(3) . . . . ?
O003 C00M C00P C011 99.5(3) . . . . ?
N004 C00E C00T C00W -179.0(2) . . . . ?
N004 C00K C00N F2 52.4(3) . . . . ?
N004 C00K C00N F1 -68.0(3) . . . . ?
N004 C00K C00N F3 173.3(2) . . . . ?
O007 C00K C00N F2 -131.4(3) . . . . ?
O007 C00K C00N F1 108.1(3) . . . . ?
O007 C00K C00N F3 -10.6(4) . . . . ?
C008 C00I C00O C00U 1.0(5) . . . . ?
C008 C00R C00X C00U 0.4(5) . . . . ?
C009 C00C B1 O002 12.1(3) . . . . ?
C009 C00C B1 O003 -170.4(2) . . . . ?
C009 C00D C00E N004 3.1(2) . . . . ?
C009 C00D C00E C00T -175.7(2) . . . . ?
C009 C00D C00F C00J 175.5(2) . . . . ?
C00A N004 C00E C00D 12.4(2) . . . . ?
C00A N004 C00E C00T -168.9(2) . . . . ?
C00A N004 C00K O007 168.8(3) . . . . ?
C00A N004 C00K C00N -15.4(3) . . . . ?
C00A C008 C00I C00O 177.1(2) . . . . ?
C00A C008 C00R C00X -177.8(2) . . . . ?
C00A C009 C00C C00B -172.37(18) . . . . ?
C00A C009 C00C B1 10.2(3) . . . . ?
C00A C009 C00D C00E -16.7(2) . . . . ?
C00A C009 C00D C00F 167.4(2) . . . . ?
C00B C00C B1 O002 -165.4(2) . . . . ?
C00B C00C B1 O003 12.1(3) . . . . ?
C00B C00G C00V C00L 3.3(4) . . . . ?
C00B C00H C00Q C00L 1.2(4) . . . . ?
C00C C009 C00A N004 -154.4(2) . . . . ?
C00C C009 C00A C008 87.7(2) . . . . ?
C00C C009 C00D C00E 160.4(2) . . . . ?
C00C C009 C00D C00F -15.4(4) . . . . ?
C00C C00B C00G C00V 177.4(2) . . . . ?
C00C C00B C00H C00Q -179.6(2) . . . . ?
C00D C009 C00A N004 23.0(2) . . . . ?
C00D C009 C00A C008 -94.98(18) . . . . ?
C00D C009 C00C C00B 11.0(3) . . . . ?
C00D C009 C00C B1 -166.4(2) . . . . ?
C00D C00E C00T C00W -0.5(4) . . . . ?
C00D C00F C00J C00W -1.2(4) . . . . ?
C00E N004 C00A C008 95.53(19) . . . . ?
C00E N004 C00A C009 -21.9(2) . . . . ?
C00E N004 C00K O007 -4.8(4) . . . . ?
C00E N004 C00K C00N 171.0(2) . . . . ?
C00E C00D C00F C00J 0.0(3) . . . . ?
C00E C00T C00W C00J -0.8(4) . . . . ?
C00F C00D C00E N004 179.59(19) . . . . ?
C00F C00D C00E C00T 0.8(3) . . . . ?
C00F C00J C00W C00T 1.6(4) . . . . ?
C00G C00B C00C C009 -103.8(3) . . . . ?
C00G C00B C00C B1 73.8(3) . . . . ?
C00G C00B C00H C00Q 1.2(3) . . . . ?
C00H C00B C00C C009 77.1(3) . . . . ?
C00H C00B C00C B1 -105.4(2) . . . . ?
C00H C00B C00G C00V -3.4(4) . . . . ?
C00I C008 C00A N004 165.2(2) . . . . ?
C00I C008 C00A C009 -81.8(2) . . . . ?
C00I C008 C00R C00X 0.4(4) . . . . ?
C00I C00O C00U C00X -0.2(5) . . . . ?
C00K N004 C00A C008 -78.9(3) . . . . ?
C00K N004 C00A C009 163.7(2) . . . . ?
C00K N004 C00E C00D -172.9(2) . . . . ?
C00K N004 C00E C00T 5.8(4) . . . . ?
C00M O003 B1 O002 -3.9(3) . . . . ?
C00M O003 B1 C00C 178.3(2) . . . . ?
C00O C00U C00X C00R -0.4(5) . . . . ?
C00P O002 B1 O003 -5.4(3) . . . . ?
C00P O002 B1 C00C 172.2(2) . . . . ?
C00Q C00L C00V C00G -0.9(4) . . . . ?
C00R C008 C00A N004 -16.7(3) . . . . ?
C00R C008 C00A C009 96.3(2) . . . . ?
C00R C008 C00I C00O -1.1(4) . . . . ?
B1 O002 C00P C00M 11.6(3) . . . . ?
B1 O002 C00P C010 136.8(3) . . . . ?
B1 O002 C00P C011 -106.7(3) . . . . ?
B1 O003 C00M C00P 10.8(3) . . . . ?
B1 O003 C00M C00Y -107.3(3) . . . . ?
B1 O003 C00M C00Z 135.2(3) . . . . ?
C00V C00L C00Q C00H -1.3(4) . . . . ?
C00Y C00M C00P O002 100.5(3) . . . . ?
C00Y C00M C00P C010 -19.7(4) . . . . ?
C00Y C00M C00P C011 -146.8(3) . . . . ?
C00Z C00M C00P O002 -133.4(3) . . . . ?
C00Z C00M C00P C010 106.5(4) . . . . ?
C00Z C00M C00P C011 -20.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
