# Supplementary Information (SI) for Chemical Science.
# 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. 
# 
#######################################################################

data_20211478
_database_code_depnum_ccdc_archive 'CCDC 2236620'
loop_
_audit_author_name
_audit_author_address
'Hengbo Wu'
;Shanghai Institute of Materia Medica Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-01-17 deposited with the CCDC.	2024-12-30 downloaded from the CCDC.
;
_audit_creation_date             2021-10-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H15 B F2 I N O6'
_chemical_formula_sum            'C11 H15 B F2 I N O6'
_chemical_formula_weight         432.95
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   51.208(5)
_cell_length_b                   7.1184(7)
_cell_length_c                   31.560(4)
_cell_angle_alpha                90
_cell_angle_beta                 126.597(7)
_cell_angle_gamma                90
_cell_volume                     9236.0(18)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    8171
_cell_measurement_temperature    170
_cell_measurement_theta_max      25.061
_cell_measurement_theta_min      2.338
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.416
_exptl_absorpt_coefficient_mu    2.128
_exptl_absorpt_correction_T_max  0.0329
_exptl_absorpt_correction_T_min  0.0146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1847 before and 0.0562 after correction. The Ratio of minimum to maximum transmission is 0.4438. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             5088
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            29505
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.084
_diffrn_reflns_theta_max         25.084
_diffrn_reflns_theta_min         0.991
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5860
_reflns_number_total             7974
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         2.140
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         7974
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.025
_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)+(0.0272P)²+36.3093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0963
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  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:
 C17(H17), C6(H6), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C16(H16A,H16B), C18(H18A,H18B), C23(H23A,H23B), C12(H12A,
 H12B), C7(H7A,H7B), C4(H4A,H4B), C26(H26A,H26B), C33(H33A,H33B), C2(H2A,H2B),
 C21(H21A,H21B), C10(H10A,H10B)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C14(H14A,H14B,H14C), C3(H3A,H3B,H3C), C32(H32A,H32B,
 H32C), C11(H11A,H11B,H11C), C22(H22A,H22B,H22C)
;
_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
I2 I 0.60343(2) 0.69268(6) 0.66352(2) 0.04252(12) Uani 1 1 d . . . . .
I3 I 0.37708(2) -0.30458(6) 0.69378(2) 0.04578(12) Uani 1 1 d . . . . .
I1 I 0.33808(2) 0.58072(7) 0.37500(2) 0.04810(13) Uani 1 1 d . . . . .
F2 F 0.26784(7) 0.6229(5) 0.35316(14) 0.0506(9) Uani 1 1 d . . . . .
F4 F 0.64740(7) 1.3282(5) 0.71146(15) 0.0503(10) Uani 1 1 d . . . . .
F3 F 0.63100(7) 1.1978(5) 0.75443(14) 0.0532(9) Uani 1 1 d . . . . .
O3 O 0.36841(8) 0.3790(5) 0.53192(15) 0.0368(9) Uani 1 1 d . . . . .
F5 F 0.44750(7) -0.3686(5) 0.71131(14) 0.0498(9) Uani 1 1 d . . . . .
F6 F 0.45224(8) -0.3634(5) 0.64693(16) 0.0566(10) Uani 1 1 d . . . . .
O15 O 0.54010(8) 0.9531(6) 0.56382(15) 0.0386(9) Uani 1 1 d . . . . .
O14 O 0.53547(8) 1.1716(5) 0.61910(15) 0.0375(9) Uani 1 1 d . . . . .
F1 F 0.26364(8) 0.6989(5) 0.41563(17) 0.0601(11) Uani 1 1 d . . . . .
O9 O 0.34473(8) -0.0929(6) 0.53662(15) 0.0388(9) Uani 1 1 d . . . . .
O5 O 0.39030(8) 0.6150(5) 0.50581(15) 0.0391(10) Uani 1 1 d . . . . .
O11 O 0.32381(8) -0.3361(6) 0.56208(16) 0.0405(10) Uani 1 1 d . . . . .
O7 O 0.44801(9) -0.0050(6) 0.71610(16) 0.0432(10) Uani 1 1 d . . . . .
O13 O 0.49173(8) 1.3070(6) 0.60615(16) 0.0424(10) Uani 1 1 d . . . . .
O10 O 0.31613(9) 0.0795(6) 0.46332(17) 0.0462(11) Uani 1 1 d . . . . .
O16 O 0.51879(9) 0.7362(6) 0.49994(17) 0.0481(11) Uani 1 1 d . . . . .
O4 O 0.39729(9) 0.2135(6) 0.60649(18) 0.0468(11) Uani 1 1 d . . . . .
O12 O 0.27973(9) -0.4564(6) 0.55109(18) 0.0540(12) Uani 1 1 d . . . . .
O8 O 0.46567(10) -0.0017(7) 0.66589(18) 0.0543(12) Uani 1 1 d . . . . .
O18 O 0.67140(9) 1.0023(7) 0.7075(2) 0.0565(13) Uani 1 1 d . . . . .
O6 O 0.43247(9) 0.7318(6) 0.5108(2) 0.0581(13) Uani 1 1 d . . . . .
N3 N 0.51916(10) 0.8443(6) 0.61009(18) 0.0347(11) Uani 1 1 d . . . . .
O17 O 0.67736(10) 0.9529(7) 0.78353(19) 0.0621(14) Uani 1 1 d . . . . .
N2 N 0.31743(9) -0.0131(7) 0.57593(18) 0.0353(11) Uani 1 1 d . . . . .
N1 N 0.39550(9) 0.2880(7) 0.49287(19) 0.0363(11) Uani 1 1 d . . . . .
O2 O 0.25855(11) 0.2717(6) 0.36286(19) 0.0611(13) Uani 1 1 d . . . . .
O1 O 0.25353(10) 0.3468(6) 0.4269(2) 0.0572(12) Uani 1 1 d . . . . .
C15 C 0.52357(12) 0.7954(9) 0.5402(2) 0.0380(14) Uani 1 1 d . . . . .
C29 C 0.40153(12) -0.2846(8) 0.6247(2) 0.0376(13) Uani 1 1 d . . . . .
H29A H 0.395368 -0.418858 0.620328 0.045 Uiso 1 1 calc R . . . .
H29B H 0.396756 -0.241589 0.590957 0.045 Uiso 1 1 calc R . . . .
C17 C 0.58384(12) 0.9617(8) 0.6647(2) 0.0375(14) Uani 1 1 d . . . . .
H17 H 0.585539 0.969650 0.697891 0.045 Uiso 1 1 calc R . . . .
C24 C 0.32084(12) 0.0231(8) 0.5035(2) 0.0371(14) Uani 1 1 d . . . . .
C27 C 0.29798(13) -0.3270(9) 0.5623(2) 0.0424(15) Uani 1 1 d . . . . .
C16 C 0.51240(13) 0.7025(8) 0.5697(2) 0.0394(14) Uani 1 1 d . . . . .
H16A H 0.488899 0.672721 0.545690 0.047 Uiso 1 1 calc R . . . .
H16B H 0.524676 0.585124 0.586855 0.047 Uiso 1 1 calc R . . . .
C13 C 0.50531(12) 1.1713(8) 0.6059(2) 0.0361(13) Uani 1 1 d . . . . .
C18 C 0.60374(11) 1.1217(9) 0.6648(2) 0.0406(15) Uani 1 1 d . . . . .
H18A H 0.608115 1.091254 0.638933 0.049 Uiso 1 1 calc R . . . .
H18B H 0.590314 1.237138 0.652304 0.049 Uiso 1 1 calc R . . . .
C6 C 0.33474(12) 0.4587(9) 0.4350(2) 0.0404(14) Uani 1 1 d . . . . .
H6 H 0.325058 0.330151 0.423521 0.048 Uiso 1 1 calc R . . . .
C23 C 0.30026(13) 0.0676(9) 0.5214(2) 0.0422(15) Uani 1 1 d . . . . .
H23A H 0.278403 0.010839 0.497235 0.051 Uiso 1 1 calc R . . . .
H23B H 0.297735 0.205254 0.522142 0.051 Uiso 1 1 calc R . . . .
C30 C 0.43773(13) -0.2722(9) 0.6662(3) 0.0432(15) Uani 1 1 d . . . . .
C5 C 0.41502(12) 0.6002(9) 0.5032(2) 0.0416(15) Uani 1 1 d . . . . .
C31 C 0.45255(12) -0.0737(9) 0.6827(2) 0.0408(15) Uani 1 1 d . . . . .
C12 C 0.49104(12) 0.9766(8) 0.5896(2) 0.0384(14) Uani 1 1 d . . . . .
H12A H 0.479446 0.945558 0.604966 0.046 Uiso 1 1 calc R . . . .
H12B H 0.475491 0.967804 0.550692 0.046 Uiso 1 1 calc R . . . .
C28 C 0.37915(12) -0.1761(8) 0.6333(2) 0.0362(13) Uani 1 1 d . . . . .
H28 H 0.388000 -0.045974 0.645031 0.043 Uiso 1 1 calc R . . . .
C25 C 0.33200(13) 0.1420(8) 0.6160(2) 0.0397(14) Uani 1 1 d . . . . .
H25A H 0.346748 0.216424 0.612540 0.060 Uiso 1 1 calc GR . . . .
H25B H 0.344138 0.088096 0.651512 0.060 Uiso 1 1 calc GR . . . .
H25C H 0.314618 0.222999 0.610048 0.060 Uiso 1 1 calc GR . . . .
C1 C 0.39236(12) 0.2635(9) 0.5662(2) 0.0382(14) Uani 1 1 d . . . . .
C14 C 0.52808(13) 0.7533(9) 0.6599(2) 0.0408(14) Uani 1 1 d . . . . .
H14A H 0.509960 0.675076 0.652174 0.061 Uiso 1 1 calc GR . . . .
H14B H 0.532690 0.850492 0.685525 0.061 Uiso 1 1 calc GR . . . .
H14C H 0.547418 0.674804 0.674613 0.061 Uiso 1 1 calc GR . . . .
C20 C 0.66395(13) 1.0230(9) 0.7410(3) 0.0468(17) Uani 1 1 d . . . . .
C3 C 0.38049(14) 0.1304(9) 0.4532(3) 0.0462(16) Uani 1 1 d . . . . .
H3A H 0.368068 0.182647 0.417477 0.069 Uiso 1 1 calc GR . . . .
H3B H 0.365945 0.057597 0.457472 0.069 Uiso 1 1 calc GR . . . .
H3C H 0.397705 0.048403 0.458949 0.069 Uiso 1 1 calc GR . . . .
C7 C 0.31342(12) 0.5790(8) 0.4426(2) 0.0406(14) Uani 1 1 d . . . . .
H7A H 0.318460 0.546325 0.477270 0.049 Uiso 1 1 calc R . . . .
H7B H 0.319957 0.711585 0.444766 0.049 Uiso 1 1 calc R . . . .
C4 C 0.41803(12) 0.4059(8) 0.4882(2) 0.0400(14) Uani 1 1 d . . . . .
H4A H 0.440692 0.359974 0.512383 0.048 Uiso 1 1 calc R . . . .
H4B H 0.411395 0.403647 0.451626 0.048 Uiso 1 1 calc R . . . .
C19 C 0.63600(12) 1.1643(9) 0.7175(3) 0.0421(15) Uani 1 1 d . . . . .
C26 C 0.29544(13) -0.1363(8) 0.5802(3) 0.0406(15) Uani 1 1 d . . . . .
H26A H 0.272767 -0.089627 0.557330 0.049 Uiso 1 1 calc R . . . .
H26B H 0.302632 -0.141261 0.617121 0.049 Uiso 1 1 calc R . . . .
C33 C 0.45755(14) 0.1890(9) 0.7333(3) 0.0495(16) Uani 1 1 d . . . . .
H33A H 0.453923 0.266420 0.704186 0.059 Uiso 1 1 calc R . . . .
H33B H 0.480893 0.195305 0.763459 0.059 Uiso 1 1 calc R . . . .
C2 C 0.41273(12) 0.2099(9) 0.5479(2) 0.0440(15) Uani 1 1 d . . . . .
H2A H 0.434827 0.264100 0.571681 0.053 Uiso 1 1 calc R . . . .
H2B H 0.414648 0.071597 0.547609 0.053 Uiso 1 1 calc R . . . .
C9 C 0.26098(14) 0.3809(10) 0.3983(3) 0.0473(16) Uani 1 1 d . . . . .
C8 C 0.27711(13) 0.5681(9) 0.4021(3) 0.0426(15) Uani 1 1 d . . . . .
B01N B 0.37049(14) 0.4429(10) 0.4897(3) 0.0372(16) Uani 1 1 d . . . . .
B01O B 0.34299(14) -0.1607(9) 0.5787(3) 0.0364(15) Uani 1 1 d . . . . .
C32 C 0.43729(17) 0.2593(10) 0.7493(3) 0.0594(19) Uani 1 1 d . . . . .
H32A H 0.414516 0.266382 0.718270 0.089 Uiso 1 1 calc GR . . . .
H32B H 0.444825 0.384502 0.764985 0.089 Uiso 1 1 calc GR . . . .
H32C H 0.439172 0.173326 0.775275 0.089 Uiso 1 1 calc GR . . . .
B01Q B 0.54619(14) 0.9838(9) 0.6153(3) 0.0349(15) Uani 1 1 d . . . . .
C21 C 0.69892(15) 0.8766(11) 0.7247(3) 0.074(3) Uani 1 1 d . . . . .
H21A H 0.713332 0.868200 0.763737 0.089 Uiso 1 1 calc R . . . .
H21B H 0.690676 0.748949 0.710420 0.089 Uiso 1 1 calc R . . . .
C10 C 0.24677(18) 0.0796(10) 0.3604(3) 0.074(3) Uani 1 1 d . . . . .
H10A H 0.259981 -0.012487 0.357199 0.088 Uiso 1 1 calc R . . . .
H10B H 0.249268 0.052221 0.393440 0.088 Uiso 1 1 calc R . . . .
C11 C 0.21305(15) 0.0611(12) 0.3160(3) 0.083(3) Uani 1 1 d . . . . .
H11A H 0.210335 0.097727 0.283621 0.124 Uiso 1 1 calc GR . . . .
H11B H 0.199716 0.142728 0.321066 0.124 Uiso 1 1 calc GR . . . .
H11C H 0.206169 -0.069701 0.312993 0.124 Uiso 1 1 calc GR . . . .
C22 C 0.7159(3) 0.942(2) 0.7078(6) 0.185(8) Uani 1 1 d . . . . .
H22A H 0.700830 0.978663 0.670591 0.278 Uiso 1 1 calc GR . . . .
H22B H 0.730482 0.843292 0.711397 0.278 Uiso 1 1 calc GR . . . .
H22C H 0.728761 1.051165 0.728915 0.278 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
I2 C17 2.172(5) . ?
I3 C28 2.177(6) . ?
I1 C6 2.182(6) . ?
F2 C8 1.374(7) . ?
F4 C19 1.368(7) . ?
F3 C19 1.355(7) . ?
O3 C1 1.330(7) . ?
O3 B01N 1.469(8) . ?
F5 C30 1.378(7) . ?
F6 C30 1.371(7) . ?
O15 C15 1.334(7) . ?
O15 B01Q 1.476(8) . ?
O14 C13 1.338(6) . ?
O14 B01Q 1.477(8) . ?
F1 C8 1.370(7) . ?
O9 C24 1.322(7) . ?
O9 B01O 1.465(8) . ?
O5 C5 1.321(7) . ?
O5 B01N 1.474(8) . ?
O11 C27 1.329(7) . ?
O11 B01O 1.478(7) . ?
O7 C31 1.304(7) . ?
O7 C33 1.457(7) . ?
O13 C13 1.193(7) . ?
O10 C24 1.209(7) . ?
O16 C15 1.217(7) . ?
O4 C1 1.195(7) . ?
O12 C27 1.205(7) . ?
O8 C31 1.191(7) . ?
O18 C20 1.327(8) . ?
O18 C21 1.473(7) . ?
O6 C5 1.215(7) . ?
N3 C16 1.495(7) . ?
N3 C12 1.506(7) . ?
N3 C14 1.498(8) . ?
N3 B01Q 1.630(8) . ?
O17 C20 1.194(8) . ?
N2 C23 1.502(7) . ?
N2 C25 1.500(7) . ?
N2 C26 1.497(7) . ?
N2 B01O 1.640(8) . ?
N1 C3 1.506(7) . ?
N1 C4 1.504(7) . ?
N1 C2 1.508(8) . ?
N1 B01N 1.648(8) . ?
O2 C9 1.307(9) . ?
O2 C10 1.478(8) . ?
O1 C9 1.195(8) . ?
C15 C16 1.507(9) . ?
C29 C30 1.505(7) . ?
C29 C28 1.532(8) . ?
C17 C18 1.527(8) . ?
C17 B01Q 1.609(8) . ?
C24 C23 1.499(8) . ?
C27 C26 1.506(9) . ?
C13 C12 1.507(8) . ?
C18 C19 1.521(8) . ?
C6 C7 1.515(8) . ?
C6 B01N 1.605(8) . ?
C30 C31 1.540(9) . ?
C5 C4 1.500(8) . ?
C28 B01O 1.614(8) . ?
C1 C2 1.511(9) . ?
C20 C19 1.531(8) . ?
C7 C8 1.504(7) . ?
C33 C32 1.485(9) . ?
C9 C8 1.535(9) . ?
C21 C22 1.348(13) . ?
C10 C11 1.442(9) . ?

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
C1 O3 B01N 113.4(4) . . ?
C15 O15 B01Q 112.8(5) . . ?
C13 O14 B01Q 112.9(4) . . ?
C24 O9 B01O 113.3(4) . . ?
C5 O5 B01N 113.7(5) . . ?
C27 O11 B01O 114.2(5) . . ?
C31 O7 C33 118.4(5) . . ?
C20 O18 C21 116.1(6) . . ?
C16 N3 C12 112.3(4) . . ?
C16 N3 C14 111.9(5) . . ?
C16 N3 B01Q 104.4(5) . . ?
C12 N3 B01Q 101.5(4) . . ?
C14 N3 C12 109.7(5) . . ?
C14 N3 B01Q 116.6(4) . . ?
C23 N2 B01O 102.1(5) . . ?
C25 N2 C23 109.9(5) . . ?
C25 N2 B01O 116.6(4) . . ?
C26 N2 C23 111.7(4) . . ?
C26 N2 C25 112.2(5) . . ?
C26 N2 B01O 103.8(4) . . ?
C3 N1 C2 109.9(5) . . ?
C3 N1 B01N 117.1(4) . . ?
C4 N1 C3 112.1(5) . . ?
C4 N1 C2 111.2(4) . . ?
C4 N1 B01N 103.6(4) . . ?
C2 N1 B01N 102.5(5) . . ?
C9 O2 C10 115.0(6) . . ?
O15 C15 C16 111.8(5) . . ?
O16 C15 O15 122.7(6) . . ?
O16 C15 C16 125.4(6) . . ?
C30 C29 C28 118.7(5) . . ?
C18 C17 I2 110.1(4) . . ?
C18 C17 B01Q 110.0(5) . . ?
B01Q C17 I2 111.6(4) . . ?
O9 C24 C23 111.1(5) . . ?
O10 C24 O9 123.3(5) . . ?
O10 C24 C23 125.5(5) . . ?
O11 C27 C26 110.8(5) . . ?
O12 C27 O11 124.1(6) . . ?
O12 C27 C26 125.0(6) . . ?
N3 C16 C15 104.5(5) . . ?
O14 C13 C12 110.0(5) . . ?
O13 C13 O14 124.5(5) . . ?
O13 C13 C12 125.5(5) . . ?
C19 C18 C17 116.0(5) . . ?
C7 C6 I1 110.4(4) . . ?
C7 C6 B01N 109.7(5) . . ?
B01N C6 I1 109.4(4) . . ?
C24 C23 N2 106.8(4) . . ?
F5 C30 C29 111.6(5) . . ?
F5 C30 C31 107.8(5) . . ?
F6 C30 F5 105.3(5) . . ?
F6 C30 C29 107.4(5) . . ?
F6 C30 C31 107.2(5) . . ?
C29 C30 C31 116.8(5) . . ?
O5 C5 C4 112.1(5) . . ?
O6 C5 O5 123.1(6) . . ?
O6 C5 C4 124.8(6) . . ?
O7 C31 C30 109.1(5) . . ?
O8 C31 O7 128.2(6) . . ?
O8 C31 C30 122.7(6) . . ?
N3 C12 C13 106.5(4) . . ?
C29 C28 I3 112.0(4) . . ?
C29 C28 B01O 110.5(5) . . ?
B01O C28 I3 109.8(4) . . ?
O3 C1 C2 111.0(5) . . ?
O4 C1 O3 123.8(6) . . ?
O4 C1 C2 125.2(5) . . ?
O18 C20 C19 108.5(6) . . ?
O17 C20 O18 127.1(6) . . ?
O17 C20 C19 124.3(7) . . ?
C8 C7 C6 118.6(5) . . ?
C5 C4 N1 104.7(5) . . ?
F4 C19 C18 107.0(5) . . ?
F4 C19 C20 105.9(4) . . ?
F3 C19 F4 106.6(5) . . ?
F3 C19 C18 109.7(5) . . ?
F3 C19 C20 107.6(5) . . ?
C18 C19 C20 119.4(5) . . ?
N2 C26 C27 104.8(5) . . ?
O7 C33 C32 107.4(5) . . ?
N1 C2 C1 106.4(4) . . ?
O2 C9 C8 110.7(6) . . ?
O1 C9 O2 128.0(7) . . ?
O1 C9 C8 121.2(7) . . ?
F2 C8 C7 111.4(5) . . ?
F2 C8 C9 110.5(5) . . ?
F1 C8 F2 104.9(5) . . ?
F1 C8 C7 107.2(5) . . ?
F1 C8 C9 105.4(5) . . ?
C7 C8 C9 116.5(5) . . ?
O3 B01N O5 110.6(5) . . ?
O3 B01N N1 102.2(5) . . ?
O3 B01N C6 110.1(5) . . ?
O5 B01N N1 100.6(4) . . ?
O5 B01N C6 114.9(5) . . ?
C6 B01N N1 117.3(5) . . ?
O9 B01O O11 110.1(5) . . ?
O9 B01O N2 102.6(4) . . ?
O9 B01O C28 109.8(5) . . ?
O11 B01O N2 100.5(4) . . ?
O11 B01O C28 114.8(5) . . ?
C28 B01O N2 118.2(5) . . ?
O15 B01Q O14 112.3(5) . . ?
O15 B01Q N3 100.9(4) . . ?
O15 B01Q C17 113.4(5) . . ?
O14 B01Q N3 103.0(4) . . ?
O14 B01Q C17 107.4(5) . . ?
C17 B01Q N3 119.5(5) . . ?
C22 C21 O18 110.3(8) . . ?
C11 C10 O2 110.5(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
