#------------------------------------------------------------------------------
#$Date: 2026-03-04 00:34:27 +0100 (Wed 04 de Mar de 2026) $
#$Revision: 304705 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/55/7135531.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_7135531
loop_
_publ_author_name
'Zhai, Ziyu'
'Cai, Fangjian'
'Li, Pengfei'
'Qu, Chulin'
'Shen, Zhen'
_publ_section_title
;
 Engineering asymmetric D-π-A BODIPYs as high-performance
 photosensitizers for photodynamic therapy.
;
_journal_issue                   7
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2230
_journal_page_last               2233
_journal_paper_doi               10.1039/d5cc04867b
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C33 H23 B F5 I N2 S, C H Cl3'
_chemical_formula_sum            'C34 H24 B Cl3 F5 I N2 S'
_chemical_formula_weight         831.67
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-06-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-06-07 deposited with the CCDC.	2025-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                104.4140(10)
_cell_angle_beta                 91.7010(10)
_cell_angle_gamma                102.9530(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4467(4)
_cell_length_b                   13.6728(5)
_cell_length_c                   13.7889(5)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      53.922
_cell_measurement_theta_min      4.533
_cell_volume                     1674.15(11)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 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)'
_diffrn_ambient_temperature      193.0
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20666
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.974
_diffrn_reflns_theta_min         2.891
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.206
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1130 before and 0.0457 after correction.
The Ratio of minimum to maximum transmission is 0.6914.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         5980
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0726P)²+2.7413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1296
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5243
_reflns_number_total             5980
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc04867b2.cif
_cod_data_source_block           1111_CCDC1
_cod_database_code               7135531
_shelx_shelxl_version_number     2018/1
_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   0.478
_shelx_estimated_absorpt_t_min   0.432
_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. Uiso/Uaniso restraints and constraints
F4 \\sim F018 \\sim F3 \\sim F014 \\sim F18 \\sim F010: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(F3)=Sof(F4)=Sof(F18)=1-FVAR(1)
 Sof(F010)=Sof(F014)=Sof(F018)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C017(H017)
4.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00H(H00H), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C011(H011),
 C016(H016), C019(H019)
4.c Idealised Me refined as rotating group:
 C00L(H00A,H00B,H00C), C012(H01A,H01B,H01C), C01A(H01D,H01E,H01F)
;
_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
I001 I 0.75986(3) 0.45511(3) -0.02480(2) 0.05721(14) Uani 1 1 d . . . . .
S002 S 0.30833(14) 0.03151(9) -0.07441(9) 0.0573(3) Uani 1 1 d . . . . .
Cl00 Cl 0.90699(19) 0.96382(11) 0.82460(15) 0.0881(5) Uani 1 1 d . . . . .
Cl1 Cl 1.0083(2) 1.17209(13) 0.94982(13) 0.0912(5) Uani 1 1 d . . . . .
Cl2 Cl 0.9258(3) 1.1391(2) 0.74100(18) 0.1222(8) Uani 1 1 d . . . . .
F006 F 0.1924(3) 0.31970(19) 0.16819(17) 0.0490(6) Uani 1 1 d . . . . .
F007 F 0.3562(3) 0.26230(16) 0.24939(18) 0.0475(6) Uani 1 1 d . . . . .
N008 N 0.2983(3) 0.4224(2) 0.3325(2) 0.0273(6) Uani 1 1 d . . . . .
N009 N 0.4458(3) 0.4127(2) 0.1871(2) 0.0293(6) Uani 1 1 d . . . . .
C00A C 0.5402(4) 0.6885(3) 0.3502(3) 0.0306(7) Uani 1 1 d . . . . .
C00B C 0.2054(4) 0.3949(2) 0.3995(3) 0.0271(7) Uani 1 1 d . . . . .
C00C C 0.4739(4) 0.5747(2) 0.3163(3) 0.0265(7) Uani 1 1 d . . . . .
C00D C 0.2194(4) 0.4793(2) 0.4865(3) 0.0271(7) Uani 1 1 d . . . . .
C00E C 0.3234(4) 0.5633(2) 0.4689(3) 0.0270(7) Uani 1 1 d . . . . .
C00F C 0.3716(4) 0.5265(2) 0.3734(3) 0.0267(7) Uani 1 1 d . . . . .
C00G C 0.0161(4) 0.2886(3) 0.4623(3) 0.0352(8) Uani 1 1 d . . . . .
H00G H -0.055604 0.225453 0.454049 0.042 Uiso 1 1 calc R . . . .
C00H C 0.1028(4) 0.2988(3) 0.3874(3) 0.0316(8) Uani 1 1 d . . . . .
H00H H 0.095166 0.243337 0.328692 0.038 Uiso 1 1 calc R . . . .
C00I C 0.5126(4) 0.5179(3) 0.2264(3) 0.0299(7) Uani 1 1 d . . . . .
C00J C 0.0275(4) 0.3687(3) 0.5535(3) 0.0331(8) Uani 1 1 d . . . . .
C00K C 0.1326(4) 0.4659(3) 0.5680(3) 0.0306(7) Uani 1 1 d . . . . .
C00L C 0.3683(5) 0.6712(3) 0.5391(3) 0.0387(9) Uani 1 1 d . . . . .
H00A H 0.282860 0.689908 0.570284 0.058 Uiso 1 1 calc GR . . . .
H00B H 0.409340 0.720960 0.501058 0.058 Uiso 1 1 calc GR . . . .
H00C H 0.441777 0.672689 0.591463 0.058 Uiso 1 1 calc GR . . . .
C00M C 0.5082(4) 0.3751(3) 0.1032(3) 0.0332(8) Uani 1 1 d . . . . .
C00N C 0.6196(4) 0.4582(3) 0.0885(3) 0.0362(8) Uani 1 1 d . . . . .
C00O C 0.6229(4) 0.5477(3) 0.1631(3) 0.0349(8) Uani 1 1 d . . . . .
C00P C 0.4577(4) 0.2684(3) 0.0453(3) 0.0367(8) Uani 1 1 d . . . . .
H00P H 0.362455 0.233327 0.054996 0.044 Uiso 1 1 calc R . . . .
C00Q C 0.0526(5) 0.5210(3) 0.7341(3) 0.0470(10) Uani 1 1 d . . . . .
H00Q H 0.061235 0.572813 0.795801 0.056 Uiso 1 1 calc R . . . .
C00R C 0.6602(4) 0.7290(3) 0.4197(3) 0.0431(10) Uani 1 1 d . . . . .
H00R H 0.700074 0.683530 0.448375 0.052 Uiso 1 1 calc R . . . .
C00S C 0.1424(5) 0.5394(3) 0.6608(3) 0.0397(9) Uani 1 1 d . . . . .
H00S H 0.212960 0.603742 0.673269 0.048 Uiso 1 1 calc R . . . .
C00T C -0.0612(5) 0.3519(3) 0.6303(3) 0.0413(9) Uani 1 1 d . . . . .
H00T H -0.130088 0.287203 0.621066 0.050 Uiso 1 1 calc R . . . .
C00U C 0.4813(5) 0.1057(3) -0.0761(3) 0.0457(10) Uani 1 1 d . . . . .
C00V C 0.7235(5) 0.8346(3) 0.4484(4) 0.0537(12) Uani 1 1 d . . . . .
H00V H 0.806173 0.861717 0.496395 0.064 Uiso 1 1 calc R . . . .
C00W C 0.5302(5) 0.2138(3) -0.0202(3) 0.0440(9) Uani 1 1 d . . . . .
H00W H 0.624156 0.249553 -0.031498 0.053 Uiso 1 1 calc R . . . .
C00X C 0.4797(5) 0.7550(3) 0.3110(3) 0.0484(11) Uani 1 1 d . . . . .
H00X H 0.395302 0.727989 0.264600 0.058 Uiso 1 1 calc R . . . .
C00Y C -0.0497(5) 0.4282(4) 0.7192(3) 0.0493(10) Uani 1 1 d . . . . .
H00Y H -0.112314 0.416672 0.769971 0.059 Uiso 1 1 calc R . . . .
B00Z B 0.3190(5) 0.3502(3) 0.2328(3) 0.0318(9) Uani 1 1 d . . . . .
F010 F 0.790(2) 1.0430(12) 0.3552(10) 0.098(4) Uani 0.470(15) 1 d . U P A 1
C011 C 0.5420(7) 0.8617(3) 0.3393(4) 0.0615(14) Uani 1 1 d . . . . .
H011 H 0.500180 0.907624 0.312697 0.074 Uiso 1 1 calc R . . . .
C012 C 0.7243(5) 0.6517(3) 0.1736(4) 0.0518(11) Uani 1 1 d . . . . .
H01A H 0.667442 0.703541 0.173796 0.078 Uiso 1 1 calc GR . . . .
H01B H 0.785062 0.647868 0.117020 0.078 Uiso 1 1 calc GR . . . .
H01C H 0.786725 0.671793 0.236771 0.078 Uiso 1 1 calc GR . . . .
C013 C 0.6649(6) 0.8998(3) 0.4063(4) 0.0545(12) Uani 1 1 d . . . . .
F014 F 0.663(2) 1.0732(10) 0.4631(16) 0.129(5) Uani 0.470(15) 1 d . U P A 1
C015 C 0.3469(7) -0.0778(4) -0.1514(4) 0.0590(13) Uani 1 1 d . . . . .
C016 C 0.5620(6) 0.0476(4) -0.1324(4) 0.0610(13) Uani 1 1 d . . . . .
H016 H 0.660675 0.074166 -0.142674 0.073 Uiso 1 1 calc R . . . .
C017 C 1.0018(7) 1.0907(4) 0.8294(4) 0.0671(14) Uani 1 1 d . . . . .
H017 H 1.104153 1.089211 0.813915 0.080 Uiso 1 1 calc R . . . .
F018 F 0.8641(17) 1.0381(7) 0.4966(10) 0.106(4) Uani 0.470(15) 1 d . U P A 1
C019 C 0.4848(7) -0.0575(4) -0.1750(4) 0.0678(16) Uani 1 1 d . . . . .
H019 H 0.527105 -0.108128 -0.216092 0.081 Uiso 1 1 calc R . . . .
C01A C 0.2362(9) -0.1788(4) -0.1808(5) 0.087(2) Uani 1 1 d . . . . .
H01D H 0.170126 -0.182729 -0.127711 0.130 Uiso 1 1 calc GR . . . .
H01E H 0.285278 -0.236012 -0.190511 0.130 Uiso 1 1 calc GR . . . .
H01F H 0.180155 -0.184025 -0.243658 0.130 Uiso 1 1 calc GR . . . .
C01B C 0.7377(9) 1.0136(4) 0.4327(5) 0.0796(19) Uani 1 1 d . . . . .
F3 F 0.756(2) 1.0556(6) 0.5253(7) 0.119(4) Uani 0.530(15) 1 d . U P A 2
F4 F 0.8429(19) 1.0357(13) 0.3745(15) 0.129(5) Uani 0.530(15) 1 d . U P A 2
F18 F 0.6351(17) 1.0698(7) 0.4109(9) 0.106(3) Uani 0.530(15) 1 d . 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 0.0148 0.0070 '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 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0969 5.4976 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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
C00U S002 C015 92.3(3) . . ?
C00B N008 C00F 107.2(3) . . ?
C00B N008 B00Z 125.2(3) . . ?
C00F N008 B00Z 127.6(3) . . ?
C00I N009 B00Z 124.9(3) . . ?
C00M N009 C00I 109.0(3) . . ?
C00M N009 B00Z 126.1(3) . . ?
C00R C00A C00C 121.6(3) . . ?
C00R C00A C00X 119.3(3) . . ?
C00X C00A C00C 119.1(3) . . ?
N008 C00B C00D 110.4(3) . . ?
N008 C00B C00H 127.2(3) . . ?
C00H C00B C00D 122.5(3) . . ?
C00F C00C C00A 120.2(3) . . ?
C00I C00C C00A 118.4(3) . . ?
C00I C00C C00F 121.3(3) . . ?
C00B C00D C00K 119.4(3) . . ?
C00E C00D C00B 106.5(3) . . ?
C00E C00D C00K 134.1(3) . . ?
C00D C00E C00F 106.6(3) . . ?
C00D C00E C00L 125.3(3) . . ?
C00F C00E C00L 128.1(3) . . ?
N008 C00F C00C 118.2(3) . . ?
N008 C00F C00E 109.2(3) . . ?
C00E C00F C00C 132.5(3) . . ?
C00H C00G H00G 118.5 . . ?
C00H C00G C00J 123.0(3) . . ?
C00J C00G H00G 118.5 . . ?
C00B C00H H00H 121.1 . . ?
C00G C00H C00B 117.7(3) . . ?
C00G C00H H00H 121.1 . . ?
N009 C00I C00C 120.9(3) . . ?
N009 C00I C00O 108.5(3) . . ?
C00C C00I C00O 130.5(3) . . ?
C00G C00J C00K 120.1(3) . . ?
C00T C00J C00G 120.3(3) . . ?
C00T C00J C00K 119.6(4) . . ?
C00J C00K C00D 117.2(3) . . ?
C00S C00K C00D 125.6(3) . . ?
C00S C00K C00J 117.2(3) . . ?
C00E C00L H00A 109.5 . . ?
C00E C00L H00B 109.5 . . ?
C00E C00L H00C 109.5 . . ?
H00A C00L H00B 109.5 . . ?
H00A C00L H00C 109.5 . . ?
H00B C00L H00C 109.5 . . ?
N009 C00M C00N 107.6(3) . . ?
N009 C00M C00P 121.0(3) . . ?
C00N C00M C00P 131.4(3) . . ?
C00M C00N I001 128.2(3) . . ?
C00O C00N I001 122.3(3) . . ?
C00O C00N C00M 109.5(3) . . ?
C00I C00O C012 128.9(3) . . ?
C00N C00O C00I 105.3(3) . . ?
C00N C00O C012 125.7(4) . . ?
C00M C00P H00P 116.5 . . ?
C00W C00P C00M 127.0(4) . . ?
C00W C00P H00P 116.5 . . ?
C00S C00Q H00Q 119.6 . . ?
C00S C00Q C00Y 120.7(4) . . ?
C00Y C00Q H00Q 119.6 . . ?
C00A C00R H00R 119.4 . . ?
C00A C00R C00V 121.1(4) . . ?
C00V C00R H00R 119.4 . . ?
C00K C00S H00S 119.1 . . ?
C00Q C00S C00K 121.8(4) . . ?
C00Q C00S H00S 119.1 . . ?
C00J C00T H00T 119.6 . . ?
C00Y C00T C00J 120.8(4) . . ?
C00Y C00T H00T 119.6 . . ?
C00W C00U S002 123.2(3) . . ?
C016 C00U S002 110.3(4) . . ?
C016 C00U C00W 126.4(5) . . ?
C00R C00V H00V 120.5 . . ?
C013 C00V C00R 119.0(4) . . ?
C013 C00V H00V 120.5 . . ?
C00P C00W C00U 127.0(4) . . ?
C00P C00W H00W 116.5 . . ?
C00U C00W H00W 116.5 . . ?
C00A C00X H00X 119.9 . . ?
C00A C00X C011 120.3(4) . . ?
C011 C00X H00X 119.9 . . ?
C00Q C00Y C00T 119.9(4) . . ?
C00Q C00Y H00Y 120.1 . . ?
C00T C00Y H00Y 120.1 . . ?
F006 B00Z F007 109.2(3) . . ?
F006 B00Z N008 110.8(3) . . ?
F006 B00Z N009 110.4(3) . . ?
F007 B00Z N008 110.0(3) . . ?
F007 B00Z N009 109.8(3) . . ?
N008 B00Z N009 106.5(3) . . ?
C00X C011 H011 120.4 . . ?
C013 C011 C00X 119.2(4) . . ?
C013 C011 H011 120.4 . . ?
C00O C012 H01A 109.5 . . ?
C00O C012 H01B 109.5 . . ?
C00O C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C00V C013 C011 121.0(4) . . ?
C00V C013 C01B 119.4(5) . . ?
C011 C013 C01B 119.6(5) . . ?
C019 C015 S002 110.7(4) . . ?
C019 C015 C01A 128.0(5) . . ?
C01A C015 S002 121.3(5) . . ?
C00U C016 H016 123.3 . . ?
C00U C016 C019 113.3(5) . . ?
C019 C016 H016 123.3 . . ?
Cl00 C017 H017 108.0 . . ?
Cl1 C017 Cl00 110.5(3) . . ?
Cl1 C017 H017 108.0 . . ?
Cl2 C017 Cl00 111.7(3) . . ?
Cl2 C017 Cl1 110.5(3) . . ?
Cl2 C017 H017 108.0 . . ?
C015 C019 C016 113.3(4) . . ?
C015 C019 H019 123.3 . . ?
C016 C019 H019 123.3 . . ?
C015 C01A H01D 109.5 . . ?
C015 C01A H01E 109.5 . . ?
C015 C01A H01F 109.5 . . ?
H01D C01A H01E 109.5 . . ?
H01D C01A H01F 109.5 . . ?
H01E C01A H01F 109.5 . . ?
F010 C01B C013 112.1(8) . . ?
F010 C01B F018 100.7(10) . . ?
F014 C01B F010 102.9(13) . . ?
F014 C01B C013 117.0(10) . . ?
F014 C01B F018 110.3(11) . . ?
F018 C01B C013 112.4(6) . . ?
F3 C01B C013 113.7(6) . . ?
F3 C01B F4 120.1(11) . . ?
F3 C01B F18 95.7(9) . . ?
F4 C01B C013 112.4(9) . . ?
F4 C01B F18 103.2(11) . . ?
F18 C01B C013 109.1(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
I001 C00N 2.077(4) . ?
S002 C00U 1.723(5) . ?
S002 C015 1.724(4) . ?
Cl00 C017 1.749(6) . ?
Cl1 C017 1.744(6) . ?
Cl2 C017 1.733(6) . ?
F006 B00Z 1.388(5) . ?
F007 B00Z 1.393(5) . ?
N008 C00B 1.356(4) . ?
N008 C00F 1.400(4) . ?
N008 B00Z 1.526(5) . ?
N009 C00I 1.395(4) . ?
N009 C00M 1.353(5) . ?
N009 B00Z 1.554(5) . ?
C00A C00C 1.488(4) . ?
C00A C00R 1.379(6) . ?
C00A C00X 1.379(6) . ?
C00B C00D 1.422(4) . ?
C00B C00H 1.416(5) . ?
C00C C00F 1.417(5) . ?
C00C C00I 1.396(5) . ?
C00D C00E 1.410(5) . ?
C00D C00K 1.435(5) . ?
C00E C00F 1.415(5) . ?
C00E C00L 1.509(4) . ?
C00G H00G 0.9500 . ?
C00G C00H 1.352(5) . ?
C00G C00J 1.430(5) . ?
C00H H00H 0.9500 . ?
C00I C00O 1.433(5) . ?
C00J C00K 1.433(5) . ?
C00J C00T 1.401(5) . ?
C00K C00S 1.403(5) . ?
C00L H00A 0.9800 . ?
C00L H00B 0.9800 . ?
C00L H00C 0.9800 . ?
C00M C00N 1.426(5) . ?
C00M C00P 1.441(5) . ?
C00N C00O 1.383(5) . ?
C00O C012 1.496(5) . ?
C00P H00P 0.9500 . ?
C00P C00W 1.332(6) . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.374(6) . ?
C00Q C00Y 1.376(7) . ?
C00R H00R 0.9500 . ?
C00R C00V 1.383(6) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C00Y 1.381(6) . ?
C00U C00W 1.448(6) . ?
C00U C016 1.347(6) . ?
C00V H00V 0.9500 . ?
C00V C013 1.378(7) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C011 1.395(6) . ?
C00Y H00Y 0.9500 . ?
F010 C01B 1.304(16) . ?
C011 H011 0.9500 . ?
C011 C013 1.378(7) . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C013 C01B 1.500(6) . ?
F014 C01B 1.203(17) . ?
C015 C019 1.338(8) . ?
C015 C01A 1.487(8) . ?
C016 H016 0.9500 . ?
C016 C019 1.423(8) . ?
C017 H017 1.0000 . ?
F018 C01B 1.388(13) . ?
C019 H019 0.9500 . ?
C01A H01D 0.9800 . ?
C01A H01E 0.9800 . ?
C01A H01F 0.9800 . ?
C01B F3 1.252(11) . ?
C01B F4 1.325(18) . ?
C01B F18 1.432(15) . ?
