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#$Date: 2025-08-22 11:56:18 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301860 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/60/7126012.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_7126012
loop_
_publ_author_name
'Gazis, Theodore A.'
'Mohajeri Thaker, Bayan A. J.'
'Willcox, Darren'
'Ould, Darren M. C.'
'Wenz, Jan'
'Rawson, Jeremy M.'
'Hill, Michael S.'
'Wirth, Thomas'
'Melen, Rebecca L.'
_publ_section_title
;
 1,3-Carboboration of iodonium ylides.
;
_journal_issue                   22
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3345
_journal_page_last               3348
_journal_paper_doi               10.1039/c9cc08749d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C32 H15 B F15 I O2'
_chemical_formula_sum            'C32 H15 B F15 I O2'
_chemical_formula_weight         854.15
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-12-05 deposited with the CCDC.	2019-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.564(3)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   16.1557(4)
_cell_length_b                   37.6672(11)
_cell_length_c                   16.7091(4)
_cell_measurement_reflns_used    19129
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.701
_cell_measurement_theta_min      3.688
_cell_volume                     9841.4(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'SuperNova (Mo) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            83238
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         3.321
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction 
using spherical harmonics, implemented in SCALE3 ABSPACK scaling 
algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_description       needle
_exptl_crystal_F_000             4992
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM/pentane'
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.534
_refine_diff_density_min         -1.307
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1384
_refine_ls_number_reflns         22003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0530
_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)+(0.0583P)²+14.4429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1388
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15239
_reflns_number_total             22003
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc08749d2.cif
_cod_data_source_block           rm1928h_sq
_cod_depositor_comments
'Adding full bibliography for 7126008--7126012.cif.'
_cod_original_cell_volume        9841.5(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7126012
_shelx_shelxl_version_number     2017/1
_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_min   0.713
_shelx_estimated_absorpt_t_max   0.899
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
I1 I -0.22193(2) 0.11827(2) 0.22757(2) 0.03748(9) Uani 1 1 d . . . . .
I2 I -0.15698(2) 0.76865(2) 0.21856(2) 0.04303(9) Uani 1 1 d . . . . .
I3 I 0.70679(2) 0.97270(2) 0.28888(2) 0.04158(9) Uani 1 1 d . . . . .
F32 F 0.22748(17) 0.14811(8) 0.25922(16) 0.0456(7) Uani 1 1 d . . . . .
O11 O -0.02899(18) 0.12092(8) 0.24125(19) 0.0349(7) Uani 1 1 d . . . . .
F92 F 0.29170(16) 0.73545(8) 0.25972(16) 0.0444(7) Uani 1 1 d . . . . .
F93 F 0.41013(17) 0.73417(9) 0.40264(18) 0.0560(8) Uani 1 1 d . . . . .
F102 F 0.28470(17) 0.80925(8) 0.25026(17) 0.0492(7) Uani 1 1 d . . . . .
F142 F 0.46979(18) 0.95182(8) 0.10422(16) 0.0462(7) Uani 1 1 d . . . . .
O21 O 0.03453(19) 0.77613(9) 0.22814(18) 0.0355(7) Uani 1 1 d . . . . .
F36 F -0.03182(17) 0.11469(8) 0.07204(17) 0.0514(8) Uani 1 1 d . . . . .
F96 F 0.09243(18) 0.78195(8) 0.39639(16) 0.0492(7) Uani 1 1 d . . . . .
F46 F 0.22696(17) 0.07631(8) 0.27522(17) 0.0480(7) Uani 1 1 d . . . . .
F152 F 0.26333(17) 0.97659(8) 0.24727(17) 0.0474(7) Uani 1 1 d . . . . .
F33 F 0.28284(18) 0.17336(8) 0.13470(19) 0.0550(8) Uani 1 1 d . . . . .
F42 F 0.02923(19) 0.12621(9) 0.40968(18) 0.0548(8) Uani 1 1 d . . . . .
O31 O 0.51548(18) 0.95730(8) 0.27160(18) 0.0347(7) Uani 1 1 d . . . . .
F106 F 0.03536(18) 0.77010(9) 0.05643(17) 0.0540(8) Uani 1 1 d . . . . .
F52 F -0.04170(19) 0.05704(8) 0.31128(19) 0.0533(8) Uani 1 1 d . . . . .
F146 F 0.26649(18) 0.90471(9) 0.23496(17) 0.0512(8) Uani 1 1 d . . . . .
F82 F 0.0280(2) 0.71368(8) 0.30393(18) 0.0497(7) Uani 1 1 d . . . . .
F156 F 0.51534(19) 0.94092(9) 0.44474(17) 0.0542(8) Uani 1 1 d . . . . .
F145 F 0.15466(19) 0.89875(10) 0.0886(2) 0.0630(9) Uani 1 1 d . . . . .
F56 F 0.1214(2) 0.06188(8) 0.1128(2) 0.0620(9) Uani 1 1 d . . . . .
O12 O -0.2459(2) 0.19934(9) 0.2619(2) 0.0464(8) Uani 1 1 d . . . . .
C31 C 0.0960(3) 0.12820(12) 0.1720(3) 0.0318(9) Uani 1 1 d . . . . .
F95 F 0.2106(2) 0.77889(10) 0.53882(17) 0.0615(9) Uani 1 1 d . . . . .
C21 C -0.1363(3) 0.16043(12) 0.2479(3) 0.0316(10) Uani 1 1 d . . . . .
F35 F 0.0220(2) 0.14401(9) -0.05110(16) 0.0584(8) Uani 1 1 d . . . . .
F105 F 0.0854(2) 0.80400(9) -0.06267(17) 0.0606(9) Uani 1 1 d . . . . .
F85 F 0.1216(2) 0.65310(8) 0.04671(19) 0.0618(9) Uani 1 1 d . . . . .
F132 F 0.5629(2) 0.89720(9) 0.2105(2) 0.0627(9) Uani 1 1 d . . . . .
F143 F 0.3607(2) 0.94203(9) -0.04099(17) 0.0613(9) Uani 1 1 d . . . . .
C101 C 0.1580(3) 0.78600(12) 0.1596(3) 0.0333(10) Uani 1 1 d . . . . .
F86 F 0.1739(2) 0.71795(8) 0.09146(19) 0.0552(8) Uani 1 1 d . . . . .
C41 C 0.1237(3) 0.10350(12) 0.3335(3) 0.0347(10) Uani 1 1 d . . . . .
O32 O 0.6869(2) 1.05169(9) 0.2335(2) 0.0467(8) Uani 1 1 d . . . . .
F45 F 0.33982(19) 0.06901(9) 0.4197(2) 0.0618(9) Uani 1 1 d . . . . .
C91 C 0.1881(3) 0.76070(12) 0.3197(3) 0.0339(10) Uani 1 1 d . . . . .
F94 F 0.3712(2) 0.75627(11) 0.54489(17) 0.0674(10) Uani 1 1 d . . . . .
F144 F 0.2004(2) 0.91789(10) -0.05234(18) 0.0692(10) Uani 1 1 d . . . . .
F83 F -0.0235(2) 0.64878(9) 0.2579(2) 0.0678(9) Uani 1 1 d . . . . .
C122 C 0.5209(3) 0.99040(12) 0.2519(3) 0.0315(9) Uani 1 1 d . . . . .
F34 F 0.1808(2) 0.17290(9) -0.02220(18) 0.0581(8) Uani 1 1 d . . . . .
F155 F 0.4556(2) 0.97057(10) 0.56323(18) 0.0701(10) Uani 1 1 d . . . . .
C46 C 0.2037(3) 0.08808(13) 0.3425(3) 0.0384(11) Uani 1 1 d . . . . .
F154 F 0.2998(3) 1.00325(10) 0.5256(2) 0.0752(11) Uani 1 1 d . . . . .
F43 F 0.1435(2) 0.11851(10) 0.55322(19) 0.0713(10) Uani 1 1 d . . . . .
C156 C 0.4375(3) 0.95641(13) 0.4224(3) 0.0404(11) Uani 1 1 d . . . . .
C123 C 0.4448(3) 1.01392(13) 0.2299(3) 0.0390(11) Uani 1 1 d . . . . .
H134 H 0.431442 1.021717 0.280531 0.047 Uiso 1 1 calc R U . . .
H133 H 0.396577 1.000132 0.199025 0.047 Uiso 1 1 calc R U . . .
F136 F 0.3821(2) 0.88479(8) 0.3910(2) 0.0627(9) Uani 1 1 d . . . . .
F54 F -0.0157(3) -0.04272(8) 0.1530(3) 0.0841(12) Uani 1 1 d . . . . .
C23 C 0.0104(3) 0.18367(11) 0.2677(3) 0.0317(9) Uani 1 1 d . . . . .
H23A H 0.019955 0.191403 0.215397 0.038 Uiso 1 1 calc R U . . .
H23B H 0.064615 0.175261 0.301797 0.038 Uiso 1 1 calc R U . . .
F153 F 0.2058(2) 1.00474(9) 0.3663(2) 0.0662(9) Uani 1 1 d . . . . .
C152 C 0.3140(3) 0.97278(13) 0.3251(3) 0.0392(11) Uani 1 1 d . . . . .
C86 C 0.1231(3) 0.70257(13) 0.1342(3) 0.0391(11) Uani 1 1 d . . . . .
C51 C 0.0381(3) 0.06419(12) 0.2110(3) 0.0345(10) Uani 1 1 d . . . . .
C71 C -0.0773(3) 0.81305(13) 0.2323(3) 0.0388(11) Uani 1 1 d . . . . .
B1 B 0.0592(3) 0.10609(15) 0.2399(3) 0.0338(11) Uani 1 1 d . . . . .
C72 C 0.0077(3) 0.80801(13) 0.2381(3) 0.0342(10) Uani 1 1 d . . . . .
C36 C 0.0465(3) 0.12991(13) 0.0904(3) 0.0373(10) Uani 1 1 d . . . . .
C102 C 0.2331(3) 0.80554(12) 0.1737(3) 0.0352(10) Uani 1 1 d . . . . .
F53 F -0.0762(2) -0.01059(9) 0.2736(2) 0.0753(11) Uani 1 1 d . . . . .
C22 C -0.0516(3) 0.15333(12) 0.2518(2) 0.0304(9) Uani 1 1 d . . . . .
C141 C 0.3717(3) 0.93107(12) 0.1782(3) 0.0329(10) Uani 1 1 d . . . . .
F104 F 0.2369(2) 0.83958(9) -0.0278(2) 0.0642(9) Uani 1 1 d . . . . .
C26 C -0.1710(3) 0.19492(12) 0.2580(3) 0.0364(10) Uani 1 1 d . . . . .
F44 F 0.3002(2) 0.09065(10) 0.56170(19) 0.0724(10) Uani 1 1 d . . . . .
C96 C 0.1710(3) 0.77031(13) 0.3938(3) 0.0383(11) Uani 1 1 d . . . . .
C92 C 0.2693(3) 0.74760(13) 0.3275(3) 0.0355(10) Uani 1 1 d . . . . .
C121 C 0.5995(3) 1.00447(12) 0.2530(3) 0.0346(10) Uani 1 1 d . . . . .
C76 C -0.1173(3) 0.84678(14) 0.2363(4) 0.0499(13) Uani 1 1 d . . . . .
C73 C 0.0668(3) 0.83938(12) 0.2544(3) 0.0357(10) Uani 1 1 d . . . . .
H73B H 0.076388 0.847399 0.202332 0.043 Uiso 1 1 calc R U . . .
H73A H 0.121487 0.831799 0.289184 0.043 Uiso 1 1 calc R U . . .
C95 C 0.2316(3) 0.76915(14) 0.4691(3) 0.0450(12) Uani 1 1 d . . . . .
C24 C -0.0186(3) 0.21574(12) 0.3105(3) 0.0352(10) Uani 1 1 d . . . . .
C142 C 0.3928(3) 0.93885(13) 0.1049(3) 0.0372(10) Uani 1 1 d . . . . .
C52 C -0.0107(3) 0.04314(13) 0.2500(3) 0.0413(11) Uani 1 1 d . . . . .
C81 C 0.0998(3) 0.72088(13) 0.1973(3) 0.0356(10) Uani 1 1 d . . . . .
C151 C 0.3911(3) 0.95524(12) 0.3396(3) 0.0336(10) Uani 1 1 d . . . . .
C25 C -0.1104(3) 0.22532(13) 0.2645(3) 0.0433(12) Uani 1 1 d . . . . .
H25A H -0.130064 0.244758 0.293053 0.052 Uiso 1 1 calc R U . . .
H25B H -0.110826 0.233441 0.209279 0.052 Uiso 1 1 calc R U . . .
C32 C 0.1742(3) 0.14490(12) 0.1828(3) 0.0340(10) Uani 1 1 d . . . . .
F103 F 0.3361(2) 0.84014(9) 0.1304(2) 0.0637(9) Uani 1 1 d . . . . .
C93 C 0.3327(3) 0.74618(14) 0.4013(3) 0.0410(11) Uani 1 1 d . . . . .
F55 F 0.0860(3) -0.00519(9) 0.0759(2) 0.0829(12) Uani 1 1 d . . . . .
F135 F 0.4430(2) 0.82059(8) 0.4313(2) 0.0699(10) Uani 1 1 d . . . . .
C106 C 0.1105(3) 0.78732(13) 0.0781(3) 0.0372(11) Uani 1 1 d . . . . .
C131 C 0.4703(3) 0.89560(12) 0.3002(3) 0.0345(10) Uani 1 1 d . . . . .
F84 F 0.0202(2) 0.61737(8) 0.1271(2) 0.0703(10) Uani 1 1 d . . . . .
B2 B 0.1220(3) 0.76219(14) 0.2266(3) 0.0329(11) Uani 1 1 d . . . . .
B3 B 0.4349(3) 0.93547(15) 0.2722(3) 0.0346(11) Uani 1 1 d . . . . .
C153 C 0.2820(3) 0.98831(14) 0.3857(3) 0.0457(12) Uani 1 1 d . . . . .
C34 C 0.1530(3) 0.15878(13) 0.0405(3) 0.0396(11) Uani 1 1 d . . . . .
C146 C 0.2910(3) 0.91619(13) 0.1678(3) 0.0383(11) Uani 1 1 d . . . . .
C82 C 0.0512(3) 0.70029(13) 0.2373(3) 0.0378(11) Uani 1 1 d . . . . .
C104 C 0.2108(3) 0.82254(13) 0.0324(3) 0.0444(12) Uani 1 1 d . . . . .
C132 C 0.5318(3) 0.87951(14) 0.2667(3) 0.0453(12) Uani 1 1 d . . . . .
C124 C 0.4544(3) 1.04697(13) 0.1786(3) 0.0419(11) Uani 1 1 d . . . . .
C83 C 0.0244(3) 0.66634(14) 0.2158(3) 0.0458(12) Uani 1 1 d . . . . .
C84 C 0.0466(3) 0.65037(13) 0.1499(3) 0.0467(12) Uani 1 1 d . . . . .
C42 C 0.1063(3) 0.11260(13) 0.4074(3) 0.0401(11) Uani 1 1 d . . . . .
C35 C 0.0731(3) 0.14436(13) 0.0260(3) 0.0417(11) Uani 1 1 d . . . . .
C33 C 0.2043(3) 0.15896(13) 0.1194(3) 0.0387(11) Uani 1 1 d . . . . .
C126 C 0.6151(3) 1.04115(13) 0.2341(3) 0.0381(11) Uani 1 1 d . . . . .
C145 C 0.2329(3) 0.91236(15) 0.0928(3) 0.0470(13) Uani 1 1 d . . . . .
C144 C 0.2565(3) 0.92146(15) 0.0225(3) 0.0467(13) Uani 1 1 d . . . . .
C28 C 0.0415(3) 0.24711(13) 0.3063(3) 0.0469(12) Uani 1 1 d . . . . .
H28B H 0.040504 0.251863 0.249591 0.070 Uiso 1 1 calc R U . . .
H28A H 0.098718 0.241212 0.336259 0.070 Uiso 1 1 calc R U . . .
H28C H 0.022741 0.267790 0.330342 0.070 Uiso 1 1 calc R U . . .
C45 C 0.2628(3) 0.08358(14) 0.4169(3) 0.0448(12) Uani 1 1 d . . . . .
C125 C 0.5397(3) 1.06504(13) 0.2185(3) 0.0457(12) Uani 1 1 d . . . . .
H126 H 0.548479 1.084260 0.182917 0.055 Uiso 1 1 calc R U . . .
H125 H 0.536006 1.075404 0.270661 0.055 Uiso 1 1 calc R U . . .
C27 C -0.0151(3) 0.20691(14) 0.4011(3) 0.0458(12) Uani 1 1 d . . . . .
H27C H -0.054218 0.187941 0.403056 0.069 Uiso 1 1 calc R U . . .
H27B H -0.030736 0.227517 0.427751 0.069 Uiso 1 1 calc R U . . .
H27A H 0.041875 0.199754 0.429026 0.069 Uiso 1 1 calc R U . . .
C44 C 0.2421(3) 0.09450(15) 0.4886(3) 0.0497(13) Uani 1 1 d . . . . .
C143 C 0.3360(3) 0.93432(14) 0.0278(3) 0.0442(12) Uani 1 1 d . . . . .
C43 C 0.1641(4) 0.10885(15) 0.4837(3) 0.0491(13) Uani 1 1 d . . . . .
C74 C 0.0343(3) 0.87066(13) 0.2961(3) 0.0425(11) Uani 1 1 d . . . . .
C56 C 0.0691(4) 0.04583(14) 0.1537(3) 0.0493(13) Uani 1 1 d . . . . .
C154 C 0.3302(4) 0.98793(14) 0.4659(3) 0.0510(14) Uani 1 1 d . . . . .
C136 C 0.4427(3) 0.87339(13) 0.3544(3) 0.0410(11) Uani 1 1 d . . . . .
C54 C 0.0022(4) -0.00858(14) 0.1724(4) 0.0598(16) Uani 1 1 d . . . . .
C135 C 0.4730(4) 0.83974(14) 0.3759(3) 0.0475(13) Uani 1 1 d . . . . .
C103 C 0.2609(3) 0.82285(13) 0.1119(3) 0.0426(11) Uani 1 1 d . . . . .
O22 O -0.1942(2) 0.85026(11) 0.2294(3) 0.0729(13) Uani 1 1 d . . . . .
C53 C -0.0291(4) 0.00778(14) 0.2328(4) 0.0524(14) Uani 1 1 d . . . . .
C85 C 0.0975(3) 0.66869(13) 0.1099(3) 0.0438(12) Uani 1 1 d . . . . .
C94 C 0.3123(3) 0.75717(15) 0.4720(3) 0.0455(12) Uani 1 1 d . . . . .
C105 C 0.1358(3) 0.80483(13) 0.0155(3) 0.0426(12) Uani 1 1 d . . . . .
C155 C 0.4078(4) 0.97168(14) 0.4847(3) 0.0479(13) Uani 1 1 d . . . . .
C55 C 0.0526(4) 0.01050(15) 0.1338(4) 0.0553(14) Uani 1 1 d . . . . .
C75 C -0.0574(3) 0.87857(14) 0.2471(4) 0.0536(14) Uani 1 1 d . . . . .
H75A H -0.080403 0.897278 0.275143 0.064 Uiso 1 1 calc R U . . .
H75B H -0.056114 0.887382 0.192932 0.064 Uiso 1 1 calc R U . . .
F134 F 0.5637(2) 0.79294(9) 0.3632(2) 0.0717(10) Uani 1 1 d . . . . .
F133 F 0.6207(3) 0.83197(11) 0.2491(3) 0.0885(13) Uani 1 1 d . . . . .
C133 C 0.5625(4) 0.84565(16) 0.2862(4) 0.0537(14) Uani 1 1 d . . . . .
C134 C 0.5331(4) 0.82572(14) 0.3420(3) 0.0514(14) Uani 1 1 d . . . . .
C77 C 0.0365(4) 0.86187(15) 0.3864(3) 0.0545(14) Uani 1 1 d . . . . .
H77C H 0.094280 0.857049 0.416421 0.082 Uiso 1 1 calc R U . . .
H77A H 0.001609 0.841382 0.388024 0.082 Uiso 1 1 calc R U . . .
H77B H 0.014868 0.881691 0.411032 0.082 Uiso 1 1 calc R U . . .
C127 C 0.4527(4) 1.03655(15) 0.0894(3) 0.0507(13) Uani 1 1 d . . . . .
H132 H 0.497946 1.020004 0.089731 0.076 Uiso 1 1 calc R U . . .
H130 H 0.460323 1.057367 0.058934 0.076 Uiso 1 1 calc R U . . .
H131 H 0.398670 1.025759 0.063862 0.076 Uiso 1 1 calc R U . . .
C128 C 0.3801(4) 1.07216(15) 0.1788(4) 0.0602(16) Uani 1 1 d . . . . .
H127 H 0.326896 1.060383 0.154882 0.090 Uiso 1 1 calc R U . . .
H129 H 0.384744 1.092942 0.146933 0.090 Uiso 1 1 calc R U . . .
H128 H 0.381978 1.078939 0.234574 0.090 Uiso 1 1 calc R U . . .
C78 C 0.0906(4) 0.90296(15) 0.2941(4) 0.0566(14) Uani 1 1 d . . . . .
H78A H 0.148763 0.897475 0.321947 0.085 Uiso 1 1 calc R U . . .
H78C H 0.071117 0.922539 0.321240 0.085 Uiso 1 1 calc R U . . .
H78B H 0.087492 0.909218 0.237666 0.085 Uiso 1 1 calc R U . . .
C61 C -0.1712(3) 0.76623(13) 0.3403(3) 0.0389(11) Uani 1 1 d . . . . .
C11 C -0.2369(3) 0.11336(14) 0.3494(3) 0.0426(12) Uani 1 1 d . . . . .
C111 C 0.7375(3) 0.96286(14) 0.1756(3) 0.0449(12) Uani 1 1 d . . . . .
C66 C -0.1364(4) 0.73733(14) 0.3883(3) 0.0496(13) Uani 1 1 d . . . . .
H66 H -0.104117 0.720380 0.369286 0.059 Uiso 1 1 calc R U . . .
C62 C -0.2172(4) 0.79222(16) 0.3670(3) 0.0542(14) Uani 1 1 d . . . . .
H62 H -0.237955 0.811746 0.333993 0.065 Uiso 1 1 calc R U . . .
C16 C -0.2902(4) 0.13661(17) 0.3751(4) 0.0592(15) Uani 1 1 d . . . . .
H16 H -0.317403 0.155063 0.341672 0.071 Uiso 1 1 calc R U . . .
C12 C -0.1964(4) 0.08531(16) 0.3961(4) 0.0577(15) Uani 1 1 d . . . . .
H12 H -0.161371 0.069865 0.376121 0.069 Uiso 1 1 calc R U . . .
C116 C 0.7569(4) 0.99019(17) 0.1304(3) 0.0606(16) Uani 1 1 d . . . . .
H116 H 0.753561 1.013668 0.146583 0.073 Uiso 1 1 calc R U . . .
C112 C 0.7435(4) 0.92758(17) 0.1559(4) 0.0634(16) Uani 1 1 d . . . . .
H112 H 0.730620 0.909543 0.188777 0.076 Uiso 1 1 calc R U . . .
C64 C -0.2002(4) 0.75966(17) 0.4924(3) 0.0539(14) Uani 1 1 d . . . . .
H64 H -0.211753 0.756882 0.543843 0.065 Uiso 1 1 calc R U . . .
C63 C -0.2318(4) 0.78847(17) 0.4450(4) 0.0584(15) Uani 1 1 d . . . . .
H63 H -0.263043 0.805576 0.464848 0.070 Uiso 1 1 calc R U . . .
C65 C -0.1517(4) 0.73481(16) 0.4652(4) 0.0559(14) Uani 1 1 d . . . . .
H65 H -0.128801 0.715911 0.499495 0.067 Uiso 1 1 calc R U . . .
C14 C -0.2614(4) 0.1040(2) 0.5015(4) 0.073(2) Uani 1 1 d . . . . .
H14 H -0.269399 0.100884 0.554272 0.087 Uiso 1 1 calc R U . . .
C15 C -0.3013(4) 0.1310(2) 0.4547(4) 0.0723(19) Uani 1 1 d . . . . .
H15 H -0.336636 0.146062 0.475261 0.087 Uiso 1 1 calc R U . . .
C13 C -0.2098(4) 0.0811(2) 0.4738(4) 0.078(2) Uani 1 1 d . . . . .
H13 H -0.183500 0.062527 0.507360 0.093 Uiso 1 1 calc R U . . .
C115 C 0.7817(5) 0.9816(3) 0.0592(4) 0.090(3) Uani 1 1 d . . . . .
H115 H 0.793731 0.999672 0.025831 0.108 Uiso 1 1 calc R U . . .
C114 C 0.7888(5) 0.9471(3) 0.0373(5) 0.098(3) Uani 1 1 d . . . . .
H114 H 0.806737 0.941769 -0.010050 0.118 Uiso 1 1 calc R U . . .
C113 C 0.7696(5) 0.9202(2) 0.0848(5) 0.091(3) Uani 1 1 d . . . . .
H113 H 0.774229 0.896758 0.069221 0.109 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 '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'
B B 0.0013 0.0007 '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
C21 I1 C11 98.13(17) . . ?
C71 I2 C61 98.16(18) . . ?
C121 I3 C111 102.17(18) . . ?
C22 O11 B1 129.6(4) . . ?
C72 O21 B2 131.6(4) . . ?
C122 O31 B3 128.6(4) . . ?
C32 C31 C36 112.7(4) . . ?
C32 C31 B1 128.4(4) . . ?
C36 C31 B1 118.8(4) . . ?
C22 C21 C26 125.4(4) . . ?
C22 C21 I1 118.1(3) . . ?
C26 C21 I1 116.5(3) . . ?
C106 C101 C102 113.1(4) . . ?
C106 C101 B2 119.0(4) . . ?
C102 C101 B2 127.9(4) . . ?
C42 C41 C46 113.6(4) . . ?
C42 C41 B1 127.8(4) . . ?
C46 C41 B1 118.4(4) . . ?
C92 C91 C96 114.1(4) . . ?
C92 C91 B2 118.5(4) . . ?
C96 C91 B2 127.4(4) . . ?
O31 C122 C121 119.2(4) . . ?
O31 C122 C123 122.1(4) . . ?
C121 C122 C123 118.6(4) . . ?
F46 C46 C45 116.0(4) . . ?
F46 C46 C41 119.5(4) . . ?
C45 C46 C41 124.5(5) . . ?
F156 C156 C155 116.7(4) . . ?
F156 C156 C151 119.3(4) . . ?
C155 C156 C151 124.0(5) . . ?
C122 C123 C124 115.3(4) . . ?
C122 C123 H134 108.5 . . ?
C124 C123 H134 108.5 . . ?
C122 C123 H133 108.5 . . ?
C124 C123 H133 108.5 . . ?
H134 C123 H133 107.5 . . ?
C22 C23 C24 114.4(4) . . ?
C22 C23 H23A 108.7 . . ?
C24 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
F152 C152 C151 121.3(4) . . ?
F152 C152 C153 114.3(4) . . ?
C151 C152 C153 124.4(5) . . ?
F86 C86 C85 114.9(4) . . ?
F86 C86 C81 120.4(4) . . ?
C85 C86 C81 124.7(5) . . ?
C56 C51 C52 112.9(5) . . ?
C56 C51 B1 126.6(4) . . ?
C52 C51 B1 120.3(4) . . ?
C72 C71 C76 125.2(5) . . ?
C72 C71 I2 118.5(4) . . ?
C76 C71 I2 116.3(3) . . ?
O11 B1 C31 109.0(4) . . ?
O11 B1 C41 112.0(4) . . ?
C31 B1 C41 115.8(4) . . ?
O11 B1 C51 103.1(3) . . ?
C31 B1 C51 111.5(4) . . ?
C41 B1 C51 104.7(4) . . ?
O21 C72 C71 118.7(4) . . ?
O21 C72 C73 122.2(4) . . ?
C71 C72 C73 119.1(4) . . ?
F36 C36 C35 116.8(4) . . ?
F36 C36 C31 118.4(4) . . ?
C35 C36 C31 124.7(4) . . ?
F102 C102 C103 114.8(4) . . ?
F102 C102 C101 121.5(4) . . ?
C103 C102 C101 123.8(4) . . ?
O11 C22 C21 119.1(4) . . ?
O11 C22 C23 122.8(4) . . ?
C21 C22 C23 118.1(4) . . ?
C142 C141 C146 114.0(4) . . ?
C142 C141 B3 126.1(4) . . ?
C146 C141 B3 119.7(4) . . ?
O12 C26 C21 122.7(4) . . ?
O12 C26 C25 121.6(4) . . ?
C21 C26 C25 115.7(4) . . ?
F96 C96 C91 120.9(4) . . ?
F96 C96 C95 115.7(4) . . ?
C91 C96 C95 123.4(5) . . ?
F92 C92 C91 119.4(4) . . ?
F92 C92 C93 115.9(4) . . ?
C91 C92 C93 124.7(4) . . ?
C122 C121 C126 125.1(4) . . ?
C122 C121 I3 119.1(3) . . ?
C126 C121 I3 115.8(3) . . ?
O22 C76 C71 123.2(5) . . ?
O22 C76 C75 121.8(5) . . ?
C71 C76 C75 115.0(4) . . ?
C72 C73 C74 114.5(4) . . ?
C72 C73 H73B 108.6 . . ?
C74 C73 H73B 108.6 . . ?
C72 C73 H73A 108.6 . . ?
C74 C73 H73A 108.6 . . ?
H73B C73 H73A 107.6 . . ?
F95 C95 C94 120.3(4) . . ?
F95 C95 C96 120.3(5) . . ?
C94 C95 C96 119.4(5) . . ?
C25 C24 C23 108.8(4) . . ?
C25 C24 C27 109.7(4) . . ?
C23 C24 C27 110.4(4) . . ?
C25 C24 C28 109.7(4) . . ?
C23 C24 C28 108.2(4) . . ?
C27 C24 C28 110.1(4) . . ?
F142 C142 C141 121.4(4) . . ?
F142 C142 C143 115.8(4) . . ?
C141 C142 C143 122.8(4) . . ?
F52 C52 C53 115.5(5) . . ?
F52 C52 C51 119.7(4) . . ?
C53 C52 C51 124.8(5) . . ?
C82 C81 C86 112.5(4) . . ?
C82 C81 B2 119.5(4) . . ?
C86 C81 B2 128.0(4) . . ?
C152 C151 C156 113.2(4) . . ?
C152 C151 B3 128.4(4) . . ?
C156 C151 B3 118.3(4) . . ?
C26 C25 C24 113.0(4) . . ?
C26 C25 H25A 109.0 . . ?
C24 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
F32 C32 C33 115.3(4) . . ?
F32 C32 C31 120.4(4) . . ?
C33 C32 C31 124.2(4) . . ?
F93 C93 C94 121.4(4) . . ?
F93 C93 C92 120.6(4) . . ?
C94 C93 C92 118.1(4) . . ?
F106 C106 C105 116.5(4) . . ?
F106 C106 C101 119.1(4) . . ?
C105 C106 C101 124.4(4) . . ?
C136 C131 C132 112.2(5) . . ?
C136 C131 B3 126.5(4) . . ?
C132 C131 B3 121.2(4) . . ?
O21 B2 C81 101.4(3) . . ?
O21 B2 C101 108.2(4) . . ?
C81 B2 C101 113.6(4) . . ?
O21 B2 C91 112.4(4) . . ?
C81 B2 C91 106.8(4) . . ?
C101 B2 C91 113.8(4) . . ?
O31 B3 C131 104.9(4) . . ?
O31 B3 C151 105.7(4) . . ?
C131 B3 C151 113.5(4) . . ?
O31 B3 C141 111.6(4) . . ?
C131 B3 C141 105.5(4) . . ?
C151 B3 C141 115.2(4) . . ?
F153 C153 C154 120.1(5) . . ?
F153 C153 C152 120.6(5) . . ?
C154 C153 C152 119.3(5) . . ?
F34 C34 C35 120.3(4) . . ?
F34 C34 C33 120.5(4) . . ?
C35 C34 C33 119.3(4) . . ?
F146 C146 C145 116.7(4) . . ?
F146 C146 C141 119.2(4) . . ?
C145 C146 C141 124.2(4) . . ?
F82 C82 C83 115.3(4) . . ?
F82 C82 C81 119.6(4) . . ?
C83 C82 C81 125.1(5) . . ?
F104 C104 C105 120.9(5) . . ?
F104 C104 C103 120.0(5) . . ?
C105 C104 C103 119.2(5) . . ?
F132 C132 C133 116.6(5) . . ?
F132 C132 C131 119.5(4) . . ?
C133 C132 C131 123.8(5) . . ?
C125 C124 C128 110.1(4) . . ?
C125 C124 C127 109.4(4) . . ?
C128 C124 C127 109.7(4) . . ?
C125 C124 C123 108.8(4) . . ?
C128 C124 C123 108.1(4) . . ?
C127 C124 C123 110.7(4) . . ?
F83 C83 C82 120.5(5) . . ?
F83 C83 C84 120.2(5) . . ?
C82 C83 C84 119.2(5) . . ?
F84 C84 C85 121.1(5) . . ?
F84 C84 C83 120.3(5) . . ?
C85 C84 C83 118.6(5) . . ?
F42 C42 C41 121.0(4) . . ?
F42 C42 C43 115.1(4) . . ?
C41 C42 C43 123.9(5) . . ?
F35 C35 C34 119.9(4) . . ?
F35 C35 C36 120.8(4) . . ?
C34 C35 C36 119.3(4) . . ?
F33 C33 C34 119.9(4) . . ?
F33 C33 C32 120.5(4) . . ?
C34 C33 C32 119.6(4) . . ?
O32 C126 C121 121.7(5) . . ?
O32 C126 C125 122.6(4) . . ?
C121 C126 C125 115.8(4) . . ?
F145 C145 C144 120.6(4) . . ?
F145 C145 C146 120.3(5) . . ?
C144 C145 C146 119.0(5) . . ?
C143 C144 F144 120.0(5) . . ?
C143 C144 C145 119.9(4) . . ?
F144 C144 C145 120.1(5) . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28A 109.5 . . ?
H28B C28 H28A 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
F45 C45 C46 120.5(5) . . ?
F45 C45 C44 120.7(4) . . ?
C46 C45 C44 118.8(5) . . ?
C126 C125 C124 114.6(4) . . ?
C126 C125 H126 108.6 . . ?
C124 C125 H126 108.6 . . ?
C126 C125 H125 108.6 . . ?
C124 C125 H125 108.6 . . ?
H126 C125 H125 107.6 . . ?
C24 C27 H27C 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27C C27 H27B 109.5 . . ?
C24 C27 H27A 109.5 . . ?
H27C C27 H27A 109.5 . . ?
H27B C27 H27A 109.5 . . ?
F44 C44 C43 121.5(5) . . ?
F44 C44 C45 119.2(5) . . ?
C43 C44 C45 119.3(4) . . ?
F143 C143 C144 120.2(4) . . ?
F143 C143 C142 119.9(5) . . ?
C144 C143 C142 119.9(5) . . ?
F43 C43 C44 119.2(5) . . ?
F43 C43 C42 120.9(5) . . ?
C44 C43 C42 119.9(5) . . ?
C78 C74 C73 109.3(4) . . ?
C78 C74 C75 109.6(4) . . ?
C73 C74 C75 107.7(4) . . ?
C78 C74 C77 109.1(4) . . ?
C73 C74 C77 110.9(4) . . ?
C75 C74 C77 110.3(4) . . ?
F56 C56 C51 120.7(5) . . ?
F56 C56 C55 114.5(5) . . ?
C51 C56 C55 124.8(5) . . ?
F154 C154 C155 120.6(5) . . ?
F154 C154 C153 119.8(6) . . ?
C155 C154 C153 119.6(5) . . ?
F136 C136 C135 115.2(5) . . ?
F136 C136 C131 119.6(5) . . ?
C135 C136 C131 125.2(5) . . ?
F54 C54 C55 120.7(6) . . ?
F54 C54 C53 120.5(6) . . ?
C55 C54 C53 118.8(5) . . ?
C134 C135 F135 119.8(5) . . ?
C134 C135 C136 119.9(5) . . ?
F135 C135 C136 120.4(5) . . ?
F103 C103 C104 120.4(4) . . ?
F103 C103 C102 120.0(4) . . ?
C104 C103 C102 119.6(4) . . ?
F53 C53 C52 120.9(6) . . ?
F53 C53 C54 120.1(5) . . ?
C52 C53 C54 118.9(5) . . ?
F85 C85 C84 119.3(5) . . ?
F85 C85 C86 120.9(5) . . ?
C84 C85 C86 119.8(5) . . ?
F94 C94 C93 120.3(5) . . ?
F94 C94 C95 119.5(5) . . ?
C93 C94 C95 120.2(4) . . ?
C104 C105 F105 120.2(4) . . ?
C104 C105 C106 119.9(4) . . ?
F105 C105 C106 119.9(4) . . ?
F155 C155 C154 120.6(5) . . ?
F155 C155 C156 120.0(5) . . ?
C154 C155 C156 119.4(5) . . ?
F55 C55 C54 120.0(5) . . ?
F55 C55 C56 120.3(5) . . ?
C54 C55 C56 119.7(5) . . ?
C76 C75 C74 114.3(4) . . ?
C76 C75 H75A 108.7 . . ?
C74 C75 H75A 108.7 . . ?
C76 C75 H75B 108.7 . . ?
C74 C75 H75B 108.7 . . ?
H75A C75 H75B 107.6 . . ?
F133 C133 C134 120.2(5) . . ?
F133 C133 C132 119.6(5) . . ?
C134 C133 C132 120.2(5) . . ?
F134 C134 C135 120.4(5) . . ?
F134 C134 C133 120.9(5) . . ?
C135 C134 C133 118.7(5) . . ?
C74 C77 H77C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
H77C C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
H77C C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C124 C127 H132 109.5 . . ?
C124 C127 H130 109.5 . . ?
H132 C127 H130 109.5 . . ?
C124 C127 H131 109.5 . . ?
H132 C127 H131 109.5 . . ?
H130 C127 H131 109.5 . . ?
C124 C128 H127 109.5 . . ?
C124 C128 H129 109.5 . . ?
H127 C128 H129 109.5 . . ?
C124 C128 H128 109.5 . . ?
H127 C128 H128 109.5 . . ?
H129 C128 H128 109.5 . . ?
C74 C78 H78A 109.5 . . ?
C74 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
C74 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78C C78 H78B 109.5 . . ?
C62 C61 C66 123.1(5) . . ?
C62 C61 I2 118.9(4) . . ?
C66 C61 I2 117.9(4) . . ?
C16 C11 C12 123.9(5) . . ?
C16 C11 I1 118.6(4) . . ?
C12 C11 I1 117.4(4) . . ?
C116 C111 C112 123.9(5) . . ?
C116 C111 I3 120.4(4) . . ?
C112 C111 I3 115.6(4) . . ?
C65 C66 C61 117.1(5) . . ?
C65 C66 H66 121.5 . . ?
C61 C66 H66 121.5 . . ?
C61 C62 C63 117.9(5) . . ?
C61 C62 H62 121.1 . . ?
C63 C62 H62 121.1 . . ?
C11 C16 C15 116.2(6) . . ?
C11 C16 H16 121.9 . . ?
C15 C16 H16 121.9 . . ?
C11 C12 C13 117.2(6) . . ?
C11 C12 H12 121.4 . . ?
C13 C12 H12 121.4 . . ?
C111 C116 C115 117.2(7) . . ?
C111 C116 H116 121.4 . . ?
C115 C116 H116 121.4 . . ?
C111 C112 C113 117.0(7) . . ?
C111 C112 H112 121.5 . . ?
C113 C112 H112 121.5 . . ?
C63 C64 C65 120.8(5) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 H64 119.6 . . ?
C64 C63 C62 119.9(6) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C65 C66 121.1(6) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 H65 119.5 . . ?
C15 C14 C13 121.8(6) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 120.6(6) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C14 C13 C12 120.2(7) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C114 C115 C116 121.0(7) . . ?
C114 C115 H115 119.5 . . ?
C116 C115 H115 119.5 . . ?
C115 C114 C113 120.2(7) . . ?
C115 C114 H114 119.9 . . ?
C113 C114 H114 119.9 . . ?
C114 C113 C112 120.8(8) . . ?
C114 C113 H113 119.6 . . ?
C112 C113 H113 119.6 . . ?
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
I1 C21 2.077(4) . ?
I1 C11 2.117(5) . ?
I2 C71 2.087(5) . ?
I2 C61 2.105(5) . ?
I3 C121 2.067(5) . ?
I3 C111 2.106(5) . ?
F32 C32 1.355(5) . ?
O11 C22 1.299(5) . ?
O11 B1 1.537(6) . ?
F92 C92 1.353(5) . ?
F93 C93 1.325(6) . ?
F102 C102 1.347(5) . ?
F142 C142 1.339(5) . ?
O21 C72 1.302(6) . ?
O21 B2 1.514(6) . ?
F36 C36 1.352(5) . ?
F96 C96 1.354(5) . ?
F46 C46 1.347(5) . ?
F152 C152 1.360(5) . ?
F33 C33 1.344(5) . ?
F42 C42 1.356(6) . ?
O31 C122 1.298(5) . ?
O31 B3 1.542(6) . ?
F106 C106 1.343(5) . ?
F52 C52 1.353(6) . ?
F146 C146 1.351(5) . ?
F82 C82 1.358(5) . ?
F156 C156 1.351(6) . ?
F145 C145 1.350(6) . ?
F56 C56 1.355(6) . ?
O12 C26 1.239(6) . ?
C31 C32 1.382(6) . ?
C31 C36 1.397(6) . ?
C31 B1 1.635(7) . ?
F95 C95 1.344(6) . ?
C21 C22 1.380(6) . ?
C21 C26 1.441(6) . ?
F35 C35 1.344(5) . ?
F105 C105 1.355(5) . ?
F85 C85 1.347(6) . ?
F132 C132 1.347(6) . ?
F143 C143 1.340(6) . ?
C101 C106 1.386(6) . ?
C101 C102 1.388(6) . ?
C101 B2 1.650(7) . ?
F86 C86 1.347(6) . ?
C41 C42 1.378(7) . ?
C41 C46 1.390(6) . ?
C41 B1 1.649(6) . ?
O32 C126 1.228(5) . ?
F45 C45 1.349(6) . ?
C91 C92 1.377(6) . ?
C91 C96 1.383(7) . ?
C91 B2 1.651(6) . ?
F94 C94 1.344(5) . ?
F144 C144 1.355(5) . ?
F83 C83 1.344(6) . ?
C122 C121 1.372(6) . ?
C122 C123 1.484(6) . ?
F34 C34 1.349(5) . ?
F155 C155 1.346(6) . ?
C46 C45 1.374(7) . ?
F154 C154 1.347(6) . ?
F43 C43 1.337(6) . ?
C156 C155 1.376(7) . ?
C156 C151 1.399(6) . ?
C123 C124 1.541(7) . ?
C123 H134 0.9700 . ?
C123 H133 0.9700 . ?
F136 C136 1.349(6) . ?
F54 C54 1.340(6) . ?
C23 C22 1.499(6) . ?
C23 C24 1.536(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
F153 C153 1.344(6) . ?
C152 C151 1.376(7) . ?
C152 C153 1.378(7) . ?
C86 C85 1.371(7) . ?
C86 C81 1.388(7) . ?
C51 C56 1.374(7) . ?
C51 C52 1.391(7) . ?
C51 B1 1.661(7) . ?
C71 C72 1.366(6) . ?
C71 C76 1.434(7) . ?
C72 C73 1.501(6) . ?
C36 C35 1.368(7) . ?
C102 C103 1.387(7) . ?
F53 C53 1.336(6) . ?
C141 C142 1.383(6) . ?
C141 C146 1.389(6) . ?
C141 B3 1.652(6) . ?
F104 C104 1.347(5) . ?
C26 C25 1.492(7) . ?
F44 C44 1.348(5) . ?
C96 C95 1.387(7) . ?
C92 C93 1.392(6) . ?
C121 C126 1.453(7) . ?
C76 O22 1.226(6) . ?
C76 C75 1.521(8) . ?
C73 C74 1.527(7) . ?
C73 H73B 0.9700 . ?
C73 H73A 0.9700 . ?
C95 C94 1.369(7) . ?
C24 C25 1.533(7) . ?
C24 C27 1.536(7) . ?
C24 C28 1.543(7) . ?
C142 C143 1.391(7) . ?
C52 C53 1.379(7) . ?
C81 C82 1.388(7) . ?
C81 B2 1.644(7) . ?
C151 B3 1.650(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C32 C33 1.377(7) . ?
F103 C103 1.344(6) . ?
C93 C94 1.368(7) . ?
F55 C55 1.355(7) . ?
F135 C135 1.355(6) . ?
C106 C105 1.381(7) . ?
C131 C136 1.386(7) . ?
C131 C132 1.396(7) . ?
C131 B3 1.633(7) . ?
F84 C84 1.338(6) . ?
C153 C154 1.370(7) . ?
C34 C35 1.366(7) . ?
C34 C33 1.369(7) . ?
C146 C145 1.371(6) . ?
C82 C83 1.369(7) . ?
C104 C105 1.350(7) . ?
C104 C103 1.371(7) . ?
C132 C133 1.378(8) . ?
C124 C125 1.531(7) . ?
C124 C128 1.531(7) . ?
C124 C127 1.534(7) . ?
C83 C84 1.379(7) . ?
C84 C85 1.370(7) . ?
C42 C43 1.384(7) . ?
C126 C125 1.485(7) . ?
C145 C144 1.367(7) . ?
C144 C143 1.354(7) . ?
C28 H28B 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28C 0.9600 . ?
C45 C44 1.385(8) . ?
C125 H126 0.9700 . ?
C125 H125 0.9700 . ?
C27 H27C 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27A 0.9600 . ?
C44 C43 1.354(8) . ?
C74 C78 1.525(7) . ?
C74 C75 1.531(7) . ?
C74 C77 1.536(7) . ?
C56 C55 1.381(8) . ?
C154 C155 1.359(8) . ?
C136 C135 1.374(7) . ?
C54 C55 1.364(9) . ?
C54 C53 1.382(9) . ?
C135 C134 1.349(8) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
F134 C134 1.344(6) . ?
F133 C133 1.353(6) . ?
C133 C134 1.372(8) . ?
C77 H77C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C127 H132 0.9600 . ?
C127 H130 0.9600 . ?
C127 H131 0.9600 . ?
C128 H127 0.9600 . ?
C128 H129 0.9600 . ?
C128 H128 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78C 0.9600 . ?
C78 H78B 0.9600 . ?
C61 C62 1.370(7) . ?
C61 C66 1.385(7) . ?
C11 C16 1.371(8) . ?
C11 C12 1.378(8) . ?
C111 C116 1.359(8) . ?
C111 C112 1.379(8) . ?
C66 C65 1.372(8) . ?
C66 H66 0.9300 . ?
C62 C63 1.388(8) . ?
C62 H62 0.9300 . ?
C16 C15 1.402(8) . ?
C16 H16 0.9300 . ?
C12 C13 1.378(8) . ?
C12 H12 0.9300 . ?
C116 C115 1.387(9) . ?
C116 H116 0.9300 . ?
C112 C113 1.384(9) . ?
C112 H112 0.9300 . ?
C64 C63 1.365(8) . ?
C64 C65 1.369(8) . ?
C64 H64 0.9300 . ?
C63 H63 0.9300 . ?
C65 H65 0.9300 . ?
C14 C15 1.345(10) . ?
C14 C13 1.359(10) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C13 H13 0.9300 . ?
C115 C114 1.363(12) . ?
C115 H115 0.9300 . ?
C114 C113 1.369(12) . ?
C114 H114 0.9300 . ?
C113 H113 0.9300 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168351743
