#------------------------------------------------------------------------------
#$Date: 2024-11-09 14:07:10 +0200 (Sat, 09 Nov 2024) $
#$Revision: 295862 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/87/7158742.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_7158742
loop_
_publ_author_name
'Jin, Lvnan'
'Zhou, Xuan'
'Zhao, Yunbo'
'Guo, Jing'
'Stephan, Douglas W.'
_publ_section_title
;
 Catalyst-dependent chemoselective insertion of diazoalkanes into
 N-HΧ-HΟ-HΧ-O bonds of 2-hydroxybenzothiazoles
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB01048H
_journal_year                    2022
_chemical_formula_moiety         'C25 H5 B F15 N O S'
_chemical_formula_sum            'C25 H5 B F15 N O S'
_chemical_formula_weight         663.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-04-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-04-26 deposited with the CCDC.	2022-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.911(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.9957(5)
_cell_length_b                   20.7143(7)
_cell_length_c                   16.4103(5)
_cell_measurement_reflns_used    9120
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.32
_cell_measurement_theta_min      3.44
_cell_volume                     4756.9(3)
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            92990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.374
_diffrn_reflns_theta_min         3.436
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.558
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5913
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1403 before and 0.0818 after correction.
The Ratio of minimum to maximum transmission is 0.7852.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_description       needle
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         8693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0302
_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)+(0.0388P)²+1.3067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0820
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7336
_reflns_number_total             8693
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob01048h2.cif
_cod_data_source_block           11_CCDC6
_cod_depositor_comments
;

2024-11-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C50 H10 B2 F30 N2 O2 S2'
_cod_original_formula_weight         1326.34
_cod_original_formula_moiety         '2(C25 H5 B F15 N O S)'
_cod_original_formula_units_Z            4
_cod_database_code               7158742
_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   0.883
_shelx_estimated_absorpt_t_min   0.685
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N00Z(H00Z), N1(H1), C01W(H01W), C024(H024), C22(H22), C24(H24), C21(H21),
 C23(H23), C02D(H02D), C02E(H02E)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
S001 S 0.60613(3) 0.35594(2) 0.81348(2) 0.03177(10) Uani 1 1 d . . . . .
S1 S 0.67238(3) 0.35134(2) 0.27424(2) 0.03345(11) Uani 1 1 d . . . . .
F7 F 0.47292(8) 0.48618(5) 0.13536(6) 0.0338(2) Uani 1 1 d . . . . .
F6 F 0.43322(8) 0.41238(5) 0.26437(6) 0.0333(2) Uani 1 1 d . . . . .
F1 F 0.39513(7) 0.24457(5) 0.44397(6) 0.0321(2) Uani 1 1 d . . . . .
F8 F 0.53977(8) 0.43103(5) -0.00341(6) 0.0356(2) Uani 1 1 d . . . . .
F10 F 0.53406(8) 0.22777(5) 0.11828(6) 0.0364(2) Uani 1 1 d . . . . .
F11 F 0.35271(8) 0.18945(5) 0.18115(6) 0.0382(2) Uani 1 1 d . . . . .
F009 F 0.29815(8) 0.25371(5) 0.67867(6) 0.0378(2) Uani 1 1 d . . . . .
F2 F 0.22911(8) 0.26869(5) 0.51150(6) 0.0359(2) Uani 1 1 d . . . . .
F00B F 0.36087(8) 0.47736(5) 0.75829(6) 0.0383(2) Uani 1 1 d . . . . .
F5 F 0.27681(8) 0.32799(6) 0.19282(6) 0.0371(2) Uani 1 1 d . . . . .
F00D F 0.41036(9) 0.25586(5) 0.81858(6) 0.0388(2) Uani 1 1 d . . . . .
F9 F 0.56589(8) 0.30229(5) -0.01044(6) 0.0367(2) Uani 1 1 d . . . . .
F00F F 0.21058(8) 0.38047(6) 0.69707(6) 0.0397(2) Uani 1 1 d . . . . .
F3 F 0.08226(7) 0.32160(6) 0.42136(7) 0.0403(2) Uani 1 1 d . . . . .
F00H F 0.61480(8) 0.31354(6) 0.61375(7) 0.0435(3) Uani 1 1 d . . . . .
F4 F 0.10932(8) 0.34925(6) 0.26130(7) 0.0421(3) Uani 1 1 d . . . . .
F15 F 0.60329(8) 0.19561(5) 0.37850(7) 0.0439(3) Uani 1 1 d . . . . .
F00K F 0.47636(9) 0.40209(6) 0.52317(6) 0.0430(3) Uani 1 1 d . . . . .
F12 F 0.37396(10) 0.06160(5) 0.16950(7) 0.0470(3) Uani 1 1 d . . . . .
O1 O 0.51621(8) 0.30764(6) 0.35276(6) 0.0265(2) Uani 1 1 d . . . . .
F00N F 0.34458(10) 0.27528(6) 0.96712(6) 0.0477(3) Uani 1 1 d . . . . .
F00O F 0.09712(8) 0.42518(6) 0.58017(8) 0.0480(3) Uani 1 1 d . . . . .
F00P F 0.30230(9) 0.49644(6) 0.90978(7) 0.0472(3) Uani 1 1 d . . . . .
F13 F 0.50460(10) -0.00099(5) 0.26606(8) 0.0507(3) Uani 1 1 d . . . . .
O00R O 0.51272(9) 0.40660(6) 0.68275(7) 0.0294(3) Uani 1 1 d . . . . .
F00S F 0.16981(10) 0.46058(6) 0.43332(7) 0.0530(3) Uani 1 1 d . . . . .
F00T F 0.29235(9) 0.39564(7) 1.01623(7) 0.0503(3) Uani 1 1 d . . . . .
F14 F 0.61524(9) 0.06793(6) 0.37202(9) 0.0539(3) Uani 1 1 d . . . . .
F00V F 0.32873(11) 0.13642(6) 0.61666(8) 0.0534(3) Uani 1 1 d . . . . .
F00W F 0.36052(11) 0.44976(7) 0.40805(7) 0.0566(4) Uani 1 1 d . . . . .
F00X F 0.64353(10) 0.19745(8) 0.55348(8) 0.0622(4) Uani 1 1 d . . . . .
F00Y F 0.50222(12) 0.10673(7) 0.55292(10) 0.0696(5) Uani 1 1 d . . . . .
N00Z N 0.64387(11) 0.45702(7) 0.73253(9) 0.0291(3) Uani 1 1 d . . . . .
H00Z H 0.643808 0.485909 0.693214 0.035 Uiso 1 1 calc R . . . .
N1 N 0.64341(11) 0.34172(8) 0.42613(8) 0.0312(3) Uani 1 1 d . . . . .
H1 H 0.615637 0.333727 0.472797 0.037 Uiso 1 1 calc R . . . .
C1 C 0.34736(12) 0.28740(8) 0.31532(9) 0.0239(3) Uani 1 1 d . . . . .
C9 C 0.48670(12) 0.42208(8) 0.13172(10) 0.0263(3) Uani 1 1 d . . . . .
C2 C 0.32716(12) 0.27178(8) 0.39601(10) 0.0253(3) Uani 1 1 d . . . . .
C13 C 0.47702(12) 0.19935(8) 0.27966(9) 0.0259(3) Uani 1 1 d . . . . .
C7 C 0.47977(12) 0.31612(8) 0.19848(9) 0.0249(3) Uani 1 1 d . . . . .
C10 C 0.52116(12) 0.39460(8) 0.06144(9) 0.0267(3) Uani 1 1 d . . . . .
C8 C 0.46695(12) 0.38265(8) 0.19668(9) 0.0252(3) Uani 1 1 d . . . . .
C12 C 0.51564(12) 0.29105(8) 0.12629(10) 0.0269(3) Uani 1 1 d . . . . .
C019 C 0.38582(12) 0.36521(8) 0.77907(10) 0.0267(3) Uani 1 1 d . . . . .
C01A C 0.58134(12) 0.40918(8) 0.73446(10) 0.0267(3) Uani 1 1 d . . . . .
C3 C 0.24028(13) 0.28259(8) 0.43230(10) 0.0279(3) Uani 1 1 d . . . . .
C25 C 0.73545(12) 0.36750(8) 0.42229(10) 0.0285(3) Uani 1 1 d . . . . .
C01D C 0.35074(13) 0.39093(8) 0.61802(10) 0.0282(3) Uani 1 1 d . . . . .
C4 C 0.16619(12) 0.30912(8) 0.38714(11) 0.0292(3) Uani 1 1 d . . . . .
C11 C 0.53470(12) 0.32899(9) 0.05900(9) 0.0281(3) Uani 1 1 d . . . . .
C01G C 0.70036(12) 0.40527(8) 0.84760(10) 0.0287(3) Uani 1 1 d . . . . .
C19 C 0.60043(12) 0.33001(8) 0.35483(9) 0.0248(3) Uani 1 1 d . . . . .
C14 C 0.42014(13) 0.16111(8) 0.22896(10) 0.0296(4) Uani 1 1 d . . . . .
C01J C 0.45504(13) 0.28884(9) 0.65322(9) 0.0293(4) Uani 1 1 d . . . . .
C01K C 0.70995(12) 0.45854(8) 0.79709(10) 0.0294(3) Uani 1 1 d . . . . .
C6 C 0.26940(13) 0.31228(8) 0.27203(10) 0.0283(3) Uani 1 1 d . . . . .
C01M C 0.38583(14) 0.24093(9) 0.65002(10) 0.0326(4) Uani 1 1 d . . . . .
C01N C 0.38047(13) 0.31613(9) 0.83636(10) 0.0301(4) Uani 1 1 d . . . . .
C5 C 0.18093(12) 0.32320(8) 0.30612(11) 0.0301(4) Uani 1 1 d . . . . .
C18 C 0.54281(12) 0.16490(9) 0.32662(11) 0.0303(4) Uani 1 1 d . . . . .
C20 C 0.76291(12) 0.37647(8) 0.34248(10) 0.0291(3) Uani 1 1 d . . . . .
C01R C 0.34826(13) 0.32530(10) 0.91498(10) 0.0348(4) Uani 1 1 d . . . . .
C01S C 0.38287(14) 0.40896(9) 0.54163(10) 0.0321(4) Uani 1 1 d . . . . .
C01T C 0.35825(12) 0.42541(8) 0.80820(10) 0.0294(3) Uani 1 1 d . . . . .
C01U C 0.25263(13) 0.39756(9) 0.62721(10) 0.0310(4) Uani 1 1 d . . . . .
C01V C 0.19147(14) 0.42083(9) 0.56703(12) 0.0361(4) Uani 1 1 d . . . . .
C01W C 0.75611(14) 0.39888(10) 0.91780(11) 0.0364(4) Uani 1 1 d . . . . .
H01W H 0.750123 0.362300 0.952269 0.044 Uiso 1 1 calc R . . . .
C15 C 0.42904(14) 0.09515(9) 0.22248(10) 0.0340(4) Uani 1 1 d . . . . .
C01Y C 0.54099(14) 0.27097(10) 0.61874(10) 0.0345(4) Uani 1 1 d . . . . .
C16 C 0.49510(14) 0.06344(9) 0.27058(12) 0.0364(4) Uani 1 1 d . . . . .
C17 C 0.55174(13) 0.09855(9) 0.32372(12) 0.0353(4) Uani 1 1 d . . . . .
C021 C 0.32407(16) 0.43333(9) 0.48083(10) 0.0388(4) Uani 1 1 d . . . . .
C022 C 0.32728(13) 0.43659(9) 0.88625(11) 0.0344(4) Uani 1 1 d . . . . .
C023 C 0.32191(13) 0.38581(10) 0.94012(10) 0.0360(4) Uani 1 1 d . . . . .
C024 C 0.77465(14) 0.50717(9) 0.81495(13) 0.0392(4) Uani 1 1 d . . . . .
H024 H 0.781212 0.543527 0.780200 0.047 Uiso 1 1 calc R . . . .
C025 C 0.22772(16) 0.43911(9) 0.49321(12) 0.0392(4) Uani 1 1 d . . . . .
C22 C 0.91181(13) 0.41796(9) 0.38878(12) 0.0364(4) Uani 1 1 d . . . . .
H22 H 0.972864 0.435891 0.378288 0.044 Uiso 1 1 calc R . . . .
C24 C 0.79570(14) 0.38300(10) 0.48719(11) 0.0389(4) Uani 1 1 d . . . . .
H24 H 0.776760 0.376856 0.541982 0.047 Uiso 1 1 calc R . . . .
C21 C 0.85157(13) 0.40242(10) 0.32429(12) 0.0371(4) Uani 1 1 d . . . . .
H21 H 0.870061 0.409229 0.269504 0.045 Uiso 1 1 calc R . . . .
C029 C 0.39964(17) 0.18026(9) 0.61788(11) 0.0408(5) Uani 1 1 d . . . . .
C02A C 0.55833(15) 0.21076(11) 0.58564(11) 0.0433(5) Uani 1 1 d . . . . .
C23 C 0.88447(14) 0.40775(10) 0.46889(12) 0.0389(4) Uani 1 1 d . . . . .
H23 H 0.927877 0.418050 0.512045 0.047 Uiso 1 1 calc R . . . .
C02C C 0.48734(18) 0.16507(10) 0.58537(12) 0.0462(5) Uani 1 1 d . . . . .
C02D C 0.82928(15) 0.50083(10) 0.88520(14) 0.0441(5) Uani 1 1 d . . . . .
H02D H 0.873917 0.533698 0.899267 0.053 Uiso 1 1 calc R . . . .
C02E C 0.82053(15) 0.44743(11) 0.93589(12) 0.0425(5) Uani 1 1 d . . . . .
H02E H 0.859480 0.444328 0.983667 0.051 Uiso 1 1 calc R . . . .
B1 B 0.45621(14) 0.27684(9) 0.28214(11) 0.0248(4) Uani 1 1 d . . . . .
B02G B 0.42501(14) 0.36037(10) 0.68611(11) 0.0274(4) 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'
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'
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
C01A S001 C01G 90.50(8) . . ?
C19 S1 C20 90.64(8) . . ?
C19 O1 B1 131.35(13) . . ?
C01A O00R B02G 126.07(13) . . ?
C01A N00Z C01K 115.43(14) . . ?
C19 N1 C25 115.77(14) . . ?
C2 C1 B1 119.14(14) . . ?
C6 C1 C2 113.64(15) . . ?
C6 C1 B1 127.20(14) . . ?
F7 C9 C10 119.82(14) . . ?
F7 C9 C8 121.47(15) . . ?
C8 C9 C10 118.71(15) . . ?
F1 C2 C1 119.91(15) . . ?
F1 C2 C3 115.72(14) . . ?
C3 C2 C1 124.36(15) . . ?
C14 C13 B1 118.33(15) . . ?
C18 C13 C14 114.07(16) . . ?
C18 C13 B1 127.48(15) . . ?
C8 C7 C12 113.54(14) . . ?
C8 C7 B1 118.94(14) . . ?
C12 C7 B1 127.48(15) . . ?
F8 C10 C9 120.58(15) . . ?
F8 C10 C11 120.54(15) . . ?
C11 C10 C9 118.87(15) . . ?
F6 C8 C9 116.16(14) . . ?
F6 C8 C7 118.53(14) . . ?
C9 C8 C7 125.31(15) . . ?
F10 C12 C7 121.28(14) . . ?
F10 C12 C11 115.86(14) . . ?
C11 C12 C7 122.86(16) . . ?
C01N C019 C01T 113.91(15) . . ?
C01N C019 B02G 127.65(16) . . ?
C01T C019 B02G 118.35(15) . . ?
O00R C01A S001 127.75(13) . . ?
O00R C01A N00Z 120.53(15) . . ?
N00Z C01A S001 111.71(12) . . ?
F2 C3 C2 119.97(15) . . ?
F2 C3 C4 120.49(16) . . ?
C4 C3 C2 119.52(15) . . ?
C20 C25 N1 111.37(15) . . ?
C20 C25 C24 121.45(17) . . ?
C24 C25 N1 127.18(16) . . ?
C01S C01D C01U 113.92(15) . . ?
C01S C01D B02G 120.48(16) . . ?
C01U C01D B02G 125.47(15) . . ?
F3 C4 C3 120.67(16) . . ?
F3 C4 C5 120.68(16) . . ?
C3 C4 C5 118.64(16) . . ?
F9 C11 C10 118.57(14) . . ?
F9 C11 C12 120.75(15) . . ?
C10 C11 C12 120.68(15) . . ?
C01K C01G S001 110.61(13) . . ?
C01W C01G S001 128.31(14) . . ?
C01W C01G C01K 120.89(17) . . ?
O1 C19 S1 128.67(12) . . ?
O1 C19 N1 119.89(15) . . ?
N1 C19 S1 111.41(12) . . ?
F11 C14 C13 119.20(15) . . ?
F11 C14 C15 116.72(15) . . ?
C15 C14 C13 124.07(17) . . ?
C01M C01J C01Y 113.76(17) . . ?
C01M C01J B02G 118.57(16) . . ?
C01Y C01J B02G 127.27(17) . . ?
C01G C01K N00Z 111.48(15) . . ?
C024 C01K N00Z 126.96(17) . . ?
C024 C01K C01G 121.45(17) . . ?
F5 C6 C1 120.73(16) . . ?
F5 C6 C5 115.70(15) . . ?
C5 C6 C1 123.57(15) . . ?
F009 C01M C01J 119.04(16) . . ?
F009 C01M C029 116.55(18) . . ?
C029 C01M C01J 124.40(19) . . ?
F00D C01N C019 120.72(15) . . ?
F00D C01N C01R 115.73(15) . . ?
C01R C01N C019 123.51(17) . . ?
F4 C5 C4 119.32(16) . . ?
F4 C5 C6 120.47(16) . . ?
C4 C5 C6 120.19(15) . . ?
F15 C18 C13 120.76(16) . . ?
F15 C18 C17 115.75(16) . . ?
C17 C18 C13 123.49(17) . . ?
C25 C20 S1 110.81(13) . . ?
C25 C20 C21 121.20(16) . . ?
C21 C20 S1 127.99(14) . . ?
F00N C01R C01N 120.18(18) . . ?
F00N C01R C023 119.95(16) . . ?
C023 C01R C01N 119.86(17) . . ?
F00K C01S C01D 120.06(15) . . ?
F00K C01S C021 116.35(16) . . ?
C021 C01S C01D 123.58(18) . . ?
F00B C01T C019 119.61(15) . . ?
F00B C01T C022 116.15(16) . . ?
C022 C01T C019 124.24(16) . . ?
F00F C01U C01D 120.85(15) . . ?
F00F C01U C01V 115.23(17) . . ?
C01V C01U C01D 123.91(17) . . ?
F00O C01V C01U 120.47(18) . . ?
F00O C01V C025 120.02(16) . . ?
C025 C01V C01U 119.50(19) . . ?
C02E C01W C01G 117.77(18) . . ?
F12 C15 C14 120.72(17) . . ?
F12 C15 C16 119.85(16) . . ?
C16 C15 C14 119.43(17) . . ?
F00H C01Y C01J 121.00(17) . . ?
F00H C01Y C02A 114.98(17) . . ?
C02A C01Y C01J 124.0(2) . . ?
F13 C16 C15 120.65(18) . . ?
F13 C16 C17 120.22(18) . . ?
C15 C16 C17 119.14(17) . . ?
F14 C17 C18 120.65(18) . . ?
F14 C17 C16 119.61(17) . . ?
C16 C17 C18 119.74(17) . . ?
F00W C021 C01S 120.19(19) . . ?
F00W C021 C025 119.68(17) . . ?
C025 C021 C01S 120.10(17) . . ?
F00P C022 C01T 120.55(17) . . ?
F00P C022 C023 120.16(16) . . ?
C023 C022 C01T 119.29(17) . . ?
F00T C023 C01R 120.56(18) . . ?
F00T C023 C022 120.26(18) . . ?
C01R C023 C022 119.17(16) . . ?
C02D C024 C01K 117.40(19) . . ?
F00S C025 C01V 120.7(2) . . ?
F00S C025 C021 120.32(19) . . ?
C021 C025 C01V 118.95(16) . . ?
C21 C22 C23 121.01(18) . . ?
C23 C24 C25 117.21(18) . . ?
C22 C21 C20 117.53(17) . . ?
F00V C029 C01M 120.9(2) . . ?
F00V C029 C02C 120.00(18) . . ?
C01M C029 C02C 119.1(2) . . ?
F00X C02A C01Y 120.2(2) . . ?
F00X C02A C02C 120.37(19) . . ?
C02C C02A C01Y 119.44(19) . . ?
C24 C23 C22 121.58(17) . . ?
F00Y C02C C029 120.3(2) . . ?
F00Y C02C C02A 120.5(2) . . ?
C02A C02C C029 119.28(18) . . ?
C024 C02D C02E 121.51(19) . . ?
C01W C02E C02D 120.97(18) . . ?
O1 B1 C1 101.01(12) . . ?
O1 B1 C13 109.10(13) . . ?
O1 B1 C7 107.92(13) . . ?
C13 B1 C1 107.84(13) . . ?
C13 B1 C7 115.49(14) . . ?
C7 B1 C1 114.42(13) . . ?
O00R B02G C019 105.78(13) . . ?
O00R B02G C01D 103.28(13) . . ?
O00R B02G C01J 109.79(14) . . ?
C019 B02G C01D 113.20(14) . . ?
C019 B02G C01J 117.14(14) . . ?
C01J B02G C01D 106.76(13) . . ?
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
S001 C01A 1.7331(16) . ?
S001 C01G 1.7531(18) . ?
S1 C19 1.7322(17) . ?
S1 C20 1.7565(17) . ?
F7 C9 1.3432(19) . ?
F6 C8 1.3611(18) . ?
F1 C2 1.3484(19) . ?
F8 C10 1.3336(18) . ?
F10 C12 1.343(2) . ?
F11 C14 1.352(2) . ?
F009 C01M 1.347(2) . ?
F2 C3 1.3429(19) . ?
F00B C01T 1.353(2) . ?
F5 C6 1.3456(19) . ?
F00D C01N 1.350(2) . ?
F9 C11 1.3456(19) . ?
F00F C01U 1.344(2) . ?
F3 C4 1.335(2) . ?
F00H C01Y 1.362(2) . ?
F4 C5 1.347(2) . ?
F15 C18 1.350(2) . ?
F00K C01S 1.355(2) . ?
F12 C15 1.346(2) . ?
O1 C19 1.267(2) . ?
O1 B1 1.557(2) . ?
F00N C01R 1.345(2) . ?
F00O C01V 1.344(2) . ?
F00P C022 1.346(2) . ?
F13 C16 1.343(2) . ?
O00R C01A 1.273(2) . ?
O00R B02G 1.559(2) . ?
F00S C025 1.340(2) . ?
F00T C023 1.338(2) . ?
F14 C17 1.341(2) . ?
F00V C029 1.345(3) . ?
F00W C021 1.350(2) . ?
F00X C02A 1.340(2) . ?
F00Y C02C 1.338(2) . ?
N00Z C01A 1.323(2) . ?
N00Z C01K 1.396(2) . ?
N1 C25 1.397(2) . ?
N1 C19 1.329(2) . ?
C1 C2 1.396(2) . ?
C1 C6 1.391(2) . ?
C1 B1 1.641(2) . ?
C9 C10 1.380(2) . ?
C9 C8 1.374(2) . ?
C2 C3 1.381(2) . ?
C13 C14 1.390(2) . ?
C13 C18 1.389(2) . ?
C13 B1 1.632(2) . ?
C7 C8 1.390(2) . ?
C7 C12 1.394(2) . ?
C7 B1 1.634(2) . ?
C10 C11 1.373(2) . ?
C12 C11 1.385(2) . ?
C019 C01N 1.388(2) . ?
C019 C01T 1.392(2) . ?
C019 B02G 1.632(2) . ?
C3 C4 1.379(3) . ?
C25 C20 1.383(2) . ?
C25 C24 1.386(3) . ?
C01D C01S 1.390(2) . ?
C01D C01U 1.391(3) . ?
C01D B02G 1.641(2) . ?
C4 C5 1.380(3) . ?
C01G C01K 1.388(2) . ?
C01G C01W 1.387(3) . ?
C14 C15 1.376(3) . ?
C01J C01M 1.387(3) . ?
C01J C01Y 1.388(3) . ?
C01J B02G 1.634(3) . ?
C01K C024 1.383(3) . ?
C6 C5 1.385(3) . ?
C01M C029 1.378(3) . ?
C01N C01R 1.387(2) . ?
C18 C17 1.381(3) . ?
C20 C21 1.389(3) . ?
C01R C023 1.372(3) . ?
C01S C021 1.379(3) . ?
C01T C022 1.378(3) . ?
C01U C01V 1.383(3) . ?
C01V C025 1.374(3) . ?
C01W C02E 1.380(3) . ?
C15 C16 1.373(3) . ?
C01Y C02A 1.383(3) . ?
C16 C17 1.377(3) . ?
C021 C025 1.372(3) . ?
C022 C023 1.377(3) . ?
C024 C02D 1.379(3) . ?
C22 C21 1.381(3) . ?
C22 C23 1.391(3) . ?
C24 C23 1.381(3) . ?
C029 C02C 1.382(3) . ?
C02A C02C 1.372(3) . ?
C02D C02E 1.391(3) . ?
