#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:32:03 +0300 (Fri, 05 May 2023) $
#$Revision: 283499 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/61/7246167.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_7246167
loop_
_publ_author_name
'Riefer, Jarno'
'Zapf, Ludwig'
'Sprenger, Jan A. P.'
'Wirthensohn, Raphael'
'Endres, Sebastian'
'Pöppler, Ann-Christin'
'Gutmann, Marcus'
'Meinel, Lorenz'
'Ignat'ev, Nikolai V.'
'Finze, Maik'
_publ_section_title
;
 Cyano(fluoro)borate and cyano(hydrido)borate ionic liquids: low-viscosity
 ionic media for electrochemical applications.
;
_journal_issue                   6
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              5037
_journal_page_last               5048
_journal_paper_doi               10.1039/d2cp05725e
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C25 H22 P, C B F3 N'
_chemical_formula_sum            'C26 H22 B F3 N P'
_chemical_formula_weight         447.22
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-01 deposited with the CCDC.	2023-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                70.3630(10)
_cell_angle_beta                 83.8010(10)
_cell_angle_gamma                69.4170(10)
_cell_formula_units_Z            4
_cell_length_a                   10.19020(10)
_cell_length_b                   13.31950(10)
_cell_length_c                   18.9127(2)
_cell_measurement_reflns_used    48840
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.0800
_cell_measurement_theta_min      2.4650
_cell_volume                     2263.21(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Olex2 (Dolomanov et al., 2009)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            93511
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         77.501
_diffrn_reflns_theta_min         2.481
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.403
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.312
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         9509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0694P)²+0.7314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1115
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8800
_reflns_number_total             9509
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cp05725e2.cif
_cod_data_source_block           LuZa029_JaRi_a
_cod_depositor_comments
'Adding full bibliography for 7246167--7246175.cif.'
_cod_database_code               7246167
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.375
_oxdiff_exptl_absorpt_empirical_full_max 3.797
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
P001 P 0.33872(3) 0.26249(3) 0.33475(2) 0.02102(9) Uani 1 1 d . . . . .
P002 P 0.68696(3) 0.75783(3) 0.14499(2) 0.01976(9) Uani 1 1 d . . . . .
F003 F 0.09150(9) 0.72157(7) 0.15370(5) 0.03134(18) Uani 1 1 d . . . . .
F004 F 0.29856(8) 0.62602(7) 0.11058(5) 0.03384(19) Uani 1 1 d . . . . .
F005 F 0.12447(9) 0.54861(7) 0.14297(5) 0.03366(19) Uani 1 1 d . . . . .
F006 F 0.88574(11) -0.02257(8) 0.29400(6) 0.0461(2) Uani 1 1 d . . . . .
F007 F 0.71042(11) -0.09444(10) 0.32453(6) 0.0561(3) Uani 1 1 d . . . . .
F008 F 0.93032(15) -0.20608(9) 0.30765(6) 0.0623(3) Uani 1 1 d . . . . .
N009 N 0.05259(14) 0.75005(11) -0.03474(7) 0.0350(3) Uani 1 1 d . . . . .
C00A C 0.73910(13) 0.87505(10) 0.08722(7) 0.0218(2) Uani 1 1 d . . . . .
C00B C 0.76765(13) 0.58466(11) 0.28101(7) 0.0241(3) Uani 1 1 d . . . . .
C00C C 0.67387(13) 0.68116(11) 0.08563(7) 0.0223(2) Uani 1 1 d . . . . .
C00D C 0.51948(13) 0.80901(11) 0.18604(7) 0.0217(2) Uani 1 1 d . . . . .
C00E C 0.47096(13) 0.28529(11) 0.26687(7) 0.0225(2) Uani 1 1 d . . . . .
C00F C 0.52125(14) 0.14462(11) 0.45948(7) 0.0251(3) Uani 1 1 d . . . . .
C00G C 0.54901(14) 0.71271(11) 0.04693(7) 0.0247(3) Uani 1 1 d . . . . .
H00G H 0.467827 0.769412 0.056100 0.030 Uiso 1 1 calc R U . . .
C00H C 0.46724(14) 0.39452(11) 0.22454(7) 0.0246(3) Uani 1 1 d . . . . .
H00H H 0.397175 0.458271 0.233403 0.030 Uiso 1 1 calc R U . . .
C00I C 0.47939(14) 0.91338(11) 0.19883(8) 0.0252(3) Uani 1 1 d . . . . .
H00I H 0.539893 0.957074 0.185293 0.030 Uiso 1 1 calc R U . . .
C00J C 0.71020(14) 0.91595(11) 0.01032(8) 0.0259(3) Uani 1 1 d . . . . .
H00J H 0.663467 0.882097 -0.010785 0.031 Uiso 1 1 calc R U . . .
N00K N 0.91337(17) -0.17483(14) 0.48422(8) 0.0504(4) Uani 1 1 d . . . . .
C00L C 0.43097(14) 0.74435(11) 0.20707(7) 0.0248(3) Uani 1 1 d . . . . .
H00L H 0.459228 0.672460 0.199945 0.030 Uiso 1 1 calc R U . . .
C00M C 0.80787(14) 0.92492(11) 0.11823(8) 0.0257(3) Uani 1 1 d . . . . .
H00M H 0.828690 0.896683 0.170486 0.031 Uiso 1 1 calc R U . . .
C00N C 0.81681(13) 0.66881(11) 0.21859(7) 0.0240(3) Uani 1 1 d . . . . .
H00A H 0.902049 0.627084 0.196298 0.029 Uiso 1 1 calc R U . . .
H00B H 0.842821 0.717559 0.240138 0.029 Uiso 1 1 calc R U . . .
C00O C 0.30127(14) 0.78541(12) 0.23848(7) 0.0262(3) Uani 1 1 d . . . . .
H00O H 0.240216 0.742182 0.251955 0.031 Uiso 1 1 calc R U . . .
C00P C 0.69818(14) 0.61634(12) 0.34202(8) 0.0280(3) Uani 1 1 d . . . . .
H00P H 0.677806 0.691483 0.342340 0.034 Uiso 1 1 calc R U . . .
C00Q C 0.57170(14) 0.19136(11) 0.25209(8) 0.0270(3) Uani 1 1 d . . . . .
H00Q H 0.572595 0.116957 0.279806 0.032 Uiso 1 1 calc R U . . .
C00R C 0.21121(13) 0.23691(11) 0.29107(8) 0.0243(3) Uani 1 1 d . . . . .
C00S C 0.09313(14) 0.70955(11) 0.02600(8) 0.0269(3) Uani 1 1 d . . . . .
C00T C 0.13104(14) 0.17189(12) 0.33351(8) 0.0284(3) Uani 1 1 d . . . . .
H00T H 0.138929 0.144130 0.386722 0.034 Uiso 1 1 calc R U . . .
C00U C 0.26129(14) 0.88966(12) 0.25008(8) 0.0276(3) Uani 1 1 d . . . . .
H00U H 0.172269 0.917999 0.270900 0.033 Uiso 1 1 calc R U . . .
C00V C 0.79450(14) 0.47492(12) 0.28059(8) 0.0282(3) Uani 1 1 d . . . . .
H00V H 0.839960 0.452909 0.238922 0.034 Uiso 1 1 calc R U . . .
C00W C 0.66822(14) 0.31666(13) 0.15592(8) 0.0296(3) Uani 1 1 d . . . . .
H00W H 0.736937 0.327332 0.118688 0.035 Uiso 1 1 calc R U . . .
C00X C 0.79397(14) 0.59864(11) 0.07117(8) 0.0255(3) Uani 1 1 d . . . . .
H00X H 0.879572 0.577683 0.096773 0.031 Uiso 1 1 calc R U . . .
C00Y C 0.74998(15) 1.00620(12) -0.03516(8) 0.0293(3) Uani 1 1 d . . . . .
H00Y H 0.731059 1.033849 -0.087602 0.035 Uiso 1 1 calc R U . . .
C00Z C 0.84544(14) 1.01603(12) 0.07201(8) 0.0280(3) Uani 1 1 d . . . . .
H00Z H 0.890796 1.051111 0.092862 0.034 Uiso 1 1 calc R U . . .
C010 C 0.66985(14) 0.20797(12) 0.19678(8) 0.0303(3) Uani 1 1 d . . . . .
H010 H 0.738675 0.144637 0.186736 0.036 Uiso 1 1 calc R U . . .
C011 C 0.19657(15) 0.28021(12) 0.21282(8) 0.0291(3) Uani 1 1 d . . . . .
H011 H 0.249406 0.326028 0.184095 0.035 Uiso 1 1 calc R U . . .
C012 C 0.34739(14) 0.43798(11) 0.37866(8) 0.0266(3) Uani 1 1 d . . . . .
H012 H 0.445333 0.411672 0.370107 0.032 Uiso 1 1 calc R U . . .
C013 C 0.81714(14) 1.05616(11) -0.00447(8) 0.0278(3) Uani 1 1 d . . . . .
H013 H 0.843933 1.118131 -0.035863 0.033 Uiso 1 1 calc R U . . .
C014 C 0.78707(15) 0.54772(12) 0.01922(8) 0.0303(3) Uani 1 1 d . . . . .
H014 H 0.868101 0.491400 0.009515 0.036 Uiso 1 1 calc R U . . .
C015 C 0.02807(15) 0.18909(13) 0.21946(9) 0.0320(3) Uani 1 1 d . . . . .
H015 H -0.032964 0.171033 0.194927 0.038 Uiso 1 1 calc R U . . .
C016 C 0.26206(13) 0.38331(11) 0.36593(7) 0.0233(3) Uani 1 1 d . . . . .
C017 C 0.66303(15) 0.11223(12) 0.44139(8) 0.0289(3) Uani 1 1 d . . . . .
H017 H 0.692502 0.087697 0.398766 0.035 Uiso 1 1 calc R U . . .
C018 C 0.41374(14) 0.13654(11) 0.41440(8) 0.0263(3) Uani 1 1 d . . . . .
H01A H 0.336867 0.121108 0.448139 0.032 Uiso 1 1 calc R U . . .
H01B H 0.458203 0.071287 0.395734 0.032 Uiso 1 1 calc R U . . .
C019 C 0.03973(15) 0.14821(13) 0.29722(9) 0.0319(3) Uani 1 1 d . . . . .
H019 H -0.014981 0.103872 0.325686 0.038 Uiso 1 1 calc R U . . .
C01A C 0.48005(15) 0.18062(12) 0.52211(8) 0.0296(3) Uani 1 1 d . . . . .
H01C H 0.383696 0.203890 0.534762 0.036 Uiso 1 1 calc R U . . .
C01B C 0.56678(14) 0.40958(12) 0.16924(8) 0.0275(3) Uani 1 1 d . . . . .
H01D H 0.565140 0.483831 0.140540 0.033 Uiso 1 1 calc R U . . .
C01C C 0.54353(15) 0.66124(12) -0.00490(8) 0.0293(3) Uani 1 1 d . . . . .
H01E H 0.458424 0.682495 -0.031034 0.035 Uiso 1 1 calc R U . . .
C01D C 0.88838(15) -0.15198(13) 0.42247(9) 0.0314(3) Uani 1 1 d . . . . .
C01E C 0.35077(15) 0.95273(12) 0.23141(8) 0.0288(3) Uani 1 1 d . . . . .
H01F H 0.323978 1.022856 0.240927 0.035 Uiso 1 1 calc R U . . .
C01F C 0.57923(16) 0.18268(13) 0.56620(8) 0.0325(3) Uani 1 1 d . . . . .
H01G H 0.550481 0.206168 0.609274 0.039 Uiso 1 1 calc R U . . .
C01G C 0.71986(15) 0.15062(12) 0.54757(8) 0.0316(3) Uani 1 1 d . . . . .
H01H H 0.787378 0.152696 0.577500 0.038 Uiso 1 1 calc R U . . .
C01H C 0.66222(16) 0.57871(12) -0.01866(8) 0.0303(3) Uani 1 1 d . . . . .
H01I H 0.658060 0.543375 -0.054029 0.036 Uiso 1 1 calc R U . . .
C01I C 0.28892(16) 0.53062(12) 0.40378(8) 0.0307(3) Uani 1 1 d . . . . .
H01J H 0.346599 0.568448 0.411883 0.037 Uiso 1 1 calc R U . . .
C01J C 0.75499(15) 0.39748(12) 0.34096(9) 0.0347(3) Uani 1 1 d . . . . .
H01K H 0.773713 0.322643 0.340439 0.042 Uiso 1 1 calc R U . . .
C01K C 0.65886(15) 0.53904(14) 0.40200(8) 0.0338(3) Uani 1 1 d . . . . .
H01L H 0.611616 0.561179 0.443292 0.041 Uiso 1 1 calc R U . . .
C01L C 0.76138(15) 0.11554(13) 0.48509(8) 0.0323(3) Uani 1 1 d . . . . .
H01M H 0.857639 0.093641 0.472102 0.039 Uiso 1 1 calc R U . . .
C01M C 0.10488(16) 0.25609(13) 0.17737(9) 0.0334(3) Uani 1 1 d . . . . .
H01N H 0.094608 0.285417 0.124265 0.040 Uiso 1 1 calc R U . . .
C01N C 0.68853(16) 0.42883(13) 0.40182(9) 0.0367(3) Uani 1 1 d . . . . .
H01O H 0.663199 0.375263 0.443393 0.044 Uiso 1 1 calc R U . . .
C01O C 0.14626(17) 0.56810(13) 0.41709(9) 0.0385(4) Uani 1 1 d . . . . .
H01P H 0.106292 0.631596 0.434363 0.046 Uiso 1 1 calc R U . . .
C01P C 0.11839(15) 0.42100(13) 0.37939(9) 0.0323(3) Uani 1 1 d . . . . .
H01Q H 0.060002 0.383979 0.370940 0.039 Uiso 1 1 calc R U . . .
C01Q C 0.06192(16) 0.51324(15) 0.40529(10) 0.0420(4) Uani 1 1 d . . . . .
H01R H -0.035615 0.538970 0.415006 0.050 Uiso 1 1 calc R U . . .
B01R B 0.15469(15) 0.64911(12) 0.11261(9) 0.0245(3) Uani 1 1 d . . . . .
B01S B 0.85212(18) -0.11757(13) 0.33319(9) 0.0291(3) 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'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 '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
C016 P001 C00E 109.73(6) . . ?
C016 P001 C00R 111.74(6) . . ?
C00E P001 C00R 107.59(6) . . ?
C016 P001 C018 109.94(6) . . ?
C00E P001 C018 110.37(6) . . ?
C00R P001 C018 107.41(6) . . ?
C00C P002 C00A 107.44(6) . . ?
C00C P002 C00D 109.70(6) . . ?
C00A P002 C00D 109.87(6) . . ?
C00C P002 C00N 110.89(6) . . ?
C00A P002 C00N 109.30(6) . . ?
C00D P002 C00N 109.62(6) . . ?
C00J C00A C00M 120.11(12) . . ?
C00J C00A P002 118.91(10) . . ?
C00M C00A P002 120.98(10) . . ?
C00V C00B C00P 119.20(13) . . ?
C00V C00B C00N 121.56(12) . . ?
C00P C00B C00N 119.19(12) . . ?
C00G C00C C00X 119.85(12) . . ?
C00G C00C P002 120.10(10) . . ?
C00X C00C P002 119.60(10) . . ?
C00L C00D C00I 119.87(12) . . ?
C00L C00D P002 120.62(10) . . ?
C00I C00D P002 119.49(10) . . ?
C00H C00E C00Q 120.12(12) . . ?
C00H C00E P001 120.91(10) . . ?
C00Q C00E P001 118.73(10) . . ?
C01A C00F C017 118.86(13) . . ?
C01A C00F C018 119.96(12) . . ?
C017 C00F C018 121.13(12) . . ?
C01C C00G C00C 119.98(12) . . ?
C01C C00G H00G 120.0 . . ?
C00C C00G H00G 120.0 . . ?
C01B C00H C00E 119.60(12) . . ?
C01B C00H H00H 120.2 . . ?
C00E C00H H00H 120.2 . . ?
C01E C00I C00D 119.75(12) . . ?
C01E C00I H00I 120.1 . . ?
C00D C00I H00I 120.1 . . ?
C00Y C00J C00A 119.70(12) . . ?
C00Y C00J H00J 120.1 . . ?
C00A C00J H00J 120.1 . . ?
C00O C00L C00D 119.93(12) . . ?
C00O C00L H00L 120.0 . . ?
C00D C00L H00L 120.0 . . ?
C00Z C00M C00A 119.40(12) . . ?
C00Z C00M H00M 120.3 . . ?
C00A C00M H00M 120.3 . . ?
C00B C00N P002 113.62(9) . . ?
C00B C00N H00A 108.8 . . ?
P002 C00N H00A 108.8 . . ?
C00B C00N H00B 108.8 . . ?
P002 C00N H00B 108.8 . . ?
H00A C00N H00B 107.7 . . ?
C00U C00O C00L 119.91(12) . . ?
C00U C00O H00O 120.0 . . ?
C00L C00O H00O 120.0 . . ?
C01K C00P C00B 120.46(14) . . ?
C01K C00P H00P 119.8 . . ?
C00B C00P H00P 119.8 . . ?
C010 C00Q C00E 119.46(13) . . ?
C010 C00Q H00Q 120.3 . . ?
C00E C00Q H00Q 120.3 . . ?
C00T C00R C011 120.15(12) . . ?
C00T C00R P001 121.14(11) . . ?
C011 C00R P001 118.68(10) . . ?
N009 C00S B01R 178.59(15) . . ?
C019 C00T C00R 119.38(13) . . ?
C019 C00T H00T 120.3 . . ?
C00R C00T H00T 120.3 . . ?
C00O C00U C01E 120.39(12) . . ?
C00O C00U H00U 119.8 . . ?
C01E C00U H00U 119.8 . . ?
C01J C00V C00B 120.17(14) . . ?
C01J C00V H00V 119.9 . . ?
C00B C00V H00V 119.9 . . ?
C01B C00W C010 120.23(13) . . ?
C01B C00W H00W 119.9 . . ?
C010 C00W H00W 119.9 . . ?
C014 C00X C00C 119.60(13) . . ?
C014 C00X H00X 120.2 . . ?
C00C C00X H00X 120.2 . . ?
C013 C00Y C00J 120.25(13) . . ?
C013 C00Y H00Y 119.9 . . ?
C00J C00Y H00Y 119.9 . . ?
C013 C00Z C00M 120.35(13) . . ?
C013 C00Z H00Z 119.8 . . ?
C00M C00Z H00Z 119.8 . . ?
C00Q C010 C00W 120.37(13) . . ?
C00Q C010 H010 119.8 . . ?
C00W C010 H010 119.8 . . ?
C01M C011 C00R 119.83(13) . . ?
C01M C011 H011 120.1 . . ?
C00R C011 H011 120.1 . . ?
C01I C012 C016 119.89(13) . . ?
C01I C012 H012 120.1 . . ?
C016 C012 H012 120.1 . . ?
C00Y C013 C00Z 120.18(12) . . ?
C00Y C013 H013 119.9 . . ?
C00Z C013 H013 119.9 . . ?
C00X C014 C01H 120.33(13) . . ?
C00X C014 H014 119.8 . . ?
C01H C014 H014 119.8 . . ?
C01M C015 C019 120.45(13) . . ?
C01M C015 H015 119.8 . . ?
C019 C015 H015 119.8 . . ?
C01P C016 C012 120.11(12) . . ?
C01P C016 P001 120.24(10) . . ?
C012 C016 P001 119.63(10) . . ?
C01L C017 C00F 120.56(13) . . ?
C01L C017 H017 119.7 . . ?
C00F C017 H017 119.7 . . ?
C00F C018 P001 114.61(9) . . ?
C00F C018 H01A 108.6 . . ?
P001 C018 H01A 108.6 . . ?
C00F C018 H01B 108.6 . . ?
P001 C018 H01B 108.6 . . ?
H01A C018 H01B 107.6 . . ?
C00T C019 C015 120.23(14) . . ?
C00T C019 H019 119.9 . . ?
C015 C019 H019 119.9 . . ?
C01F C01A C00F 120.36(13) . . ?
C01F C01A H01C 119.8 . . ?
C00F C01A H01C 119.8 . . ?
C00W C01B C00H 120.19(13) . . ?
C00W C01B H01D 119.9 . . ?
C00H C01B H01D 119.9 . . ?
C00G C01C C01H 120.13(13) . . ?
C00G C01C H01E 119.9 . . ?
C01H C01C H01E 119.9 . . ?
N00K C01D B01S 179.39(17) . . ?
C00U C01E C00I 120.11(13) . . ?
C00U C01E H01F 119.9 . . ?
C00I C01E H01F 119.9 . . ?
C01G C01F C01A 120.29(14) . . ?
C01G C01F H01G 119.9 . . ?
C01A C01F H01G 119.9 . . ?
C01L C01G C01F 119.63(13) . . ?
C01L C01G H01H 120.2 . . ?
C01F C01G H01H 120.2 . . ?
C01C C01H C014 120.11(13) . . ?
C01C C01H H01I 119.9 . . ?
C014 C01H H01I 119.9 . . ?
C012 C01I C01O 120.00(14) . . ?
C012 C01I H01J 120.0 . . ?
C01O C01I H01J 120.0 . . ?
C01N C01J C00V 120.32(14) . . ?
C01N C01J H01K 119.8 . . ?
C00V C01J H01K 119.8 . . ?
C00P C01K C01N 119.99(14) . . ?
C00P C01K H01L 120.0 . . ?
C01N C01K H01L 120.0 . . ?
C01G C01L C017 120.29(13) . . ?
C01G C01L H01M 119.9 . . ?
C017 C01L H01M 119.9 . . ?
C011 C01M C015 119.92(14) . . ?
C011 C01M H01N 120.0 . . ?
C015 C01M H01N 120.0 . . ?
C01J C01N C01K 119.84(14) . . ?
C01J C01N H01O 120.1 . . ?
C01K C01N H01O 120.1 . . ?
C01Q C01O C01I 120.15(14) . . ?
C01Q C01O H01P 119.9 . . ?
C01I C01O H01P 119.9 . . ?
C01Q C01P C016 119.17(14) . . ?
C01Q C01P H01Q 120.4 . . ?
C016 C01P H01Q 120.4 . . ?
C01O C01Q C01P 120.67(14) . . ?
C01O C01Q H01R 119.7 . . ?
C01P C01Q H01R 119.7 . . ?
F003 B01R F004 110.48(11) . . ?
F003 B01R F005 110.56(11) . . ?
F004 B01R F005 110.18(11) . . ?
F003 B01R C00S 109.19(11) . . ?
F004 B01R C00S 108.38(11) . . ?
F005 B01R C00S 107.99(11) . . ?
F006 B01S F008 109.82(14) . . ?
F006 B01S F007 109.23(12) . . ?
F008 B01S F007 110.73(13) . . ?
F006 B01S C01D 108.91(12) . . ?
F008 B01S C01D 108.87(12) . . ?
F007 B01S C01D 109.26(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
P001 C016 1.7894(13) . ?
P001 C00E 1.7912(13) . ?
P001 C00R 1.7942(13) . ?
P001 C018 1.8211(13) . ?
P002 C00C 1.7944(13) . ?
P002 C00A 1.7959(13) . ?
P002 C00D 1.7977(13) . ?
P002 C00N 1.8111(13) . ?
F003 B01R 1.3817(17) . ?
F004 B01R 1.3872(16) . ?
F005 B01R 1.3969(17) . ?
F006 B01S 1.3739(18) . ?
F007 B01S 1.3824(19) . ?
F008 B01S 1.3774(19) . ?
N009 C00S 1.145(2) . ?
C00A C00J 1.3950(18) . ?
C00A C00M 1.3979(18) . ?
C00B C00V 1.3920(19) . ?
C00B C00P 1.3970(19) . ?
C00B C00N 1.5095(18) . ?
C00C C00G 1.3962(18) . ?
C00C C00X 1.4016(18) . ?
C00D C00L 1.3970(18) . ?
C00D C00I 1.4012(18) . ?
C00E C00H 1.3943(18) . ?
C00E C00Q 1.4025(18) . ?
C00F C01A 1.394(2) . ?
C00F C017 1.3945(19) . ?
C00F C018 1.5116(19) . ?
C00G C01C 1.3873(19) . ?
C00G H00G 0.9500 . ?
C00H C01B 1.3913(19) . ?
C00H H00H 0.9500 . ?
C00I C01E 1.3898(19) . ?
C00I H00I 0.9500 . ?
C00J C00Y 1.3863(19) . ?
C00J H00J 0.9500 . ?
N00K C01D 1.137(2) . ?
C00L C00O 1.3926(19) . ?
C00L H00L 0.9500 . ?
C00M C00Z 1.3874(19) . ?
C00M H00M 0.9500 . ?
C00N H00A 0.9900 . ?
C00N H00B 0.9900 . ?
C00O C00U 1.389(2) . ?
C00O H00O 0.9500 . ?
C00P C01K 1.384(2) . ?
C00P H00P 0.9500 . ?
C00Q C010 1.385(2) . ?
C00Q H00Q 0.9500 . ?
C00R C00T 1.3966(19) . ?
C00R C011 1.399(2) . ?
C00S B01R 1.645(2) . ?
C00T C019 1.388(2) . ?
C00T H00T 0.9500 . ?
C00U C01E 1.390(2) . ?
C00U H00U 0.9500 . ?
C00V C01J 1.390(2) . ?
C00V H00V 0.9500 . ?
C00W C01B 1.385(2) . ?
C00W C010 1.388(2) . ?
C00W H00W 0.9500 . ?
C00X C014 1.3880(19) . ?
C00X H00X 0.9500 . ?
C00Y C013 1.383(2) . ?
C00Y H00Y 0.9500 . ?
C00Z C013 1.387(2) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C011 C01M 1.384(2) . ?
C011 H011 0.9500 . ?
C012 C01I 1.385(2) . ?
C012 C016 1.3974(19) . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C014 C01H 1.390(2) . ?
C014 H014 0.9500 . ?
C015 C01M 1.386(2) . ?
C015 C019 1.388(2) . ?
C015 H015 0.9500 . ?
C016 C01P 1.3960(19) . ?
C017 C01L 1.387(2) . ?
C017 H017 0.9500 . ?
C018 H01A 0.9900 . ?
C018 H01B 0.9900 . ?
C019 H019 0.9500 . ?
C01A C01F 1.391(2) . ?
C01A H01C 0.9500 . ?
C01B H01D 0.9500 . ?
C01C C01H 1.389(2) . ?
C01C H01E 0.9500 . ?
C01D B01S 1.641(2) . ?
C01E H01F 0.9500 . ?
C01F C01G 1.386(2) . ?
C01F H01G 0.9500 . ?
C01G C01L 1.385(2) . ?
C01G H01H 0.9500 . ?
C01H H01I 0.9500 . ?
C01I C01O 1.386(2) . ?
C01I H01J 0.9500 . ?
C01J C01N 1.383(2) . ?
C01J H01K 0.9500 . ?
C01K C01N 1.392(2) . ?
C01K H01L 0.9500 . ?
C01L H01M 0.9500 . ?
C01M H01N 0.9500 . ?
C01N H01O 0.9500 . ?
C01O C01Q 1.384(2) . ?
C01O H01P 0.9500 . ?
C01P C01Q 1.388(2) . ?
C01P H01Q 0.9500 . ?
C01Q H01R 0.9500 . ?
