#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:32:03 +0300 (Fri, 05 May 2023) $
#$Revision: 283499 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/61/7246170.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_7246170
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, C2 B F2 N2'
_chemical_formula_sum            'C27 H22 B F2 N2 P'
_chemical_formula_weight         454.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 93.9740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.34210(10)
_cell_length_b                   17.2505(2)
_cell_length_c                   20.2011(2)
_cell_measurement_reflns_used    18554
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.1720
_cell_measurement_theta_min      4.2150
_cell_volume                     4638.26(8)
_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-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17182
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         77.495
_diffrn_reflns_theta_min         3.320
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.329
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.742
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         17182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.742
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0351
_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)+(0.0625P)²+3.4393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0931
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15279
_reflns_number_total             17182
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cp05725e2.cif
_cod_data_source_block           RaWi046_JaRi_twin1_hklf5
_cod_depositor_comments
'Adding full bibliography for 7246167--7246175.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7246170
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
P1 P 0.24109(3) 0.72444(2) 0.37048(2) 0.01497(8) Uani 1 1 d . . . . .
F1 F 0.16953(9) 0.57906(7) 0.56198(6) 0.0406(3) Uani 1 1 d . . . . .
N1 N 0.31059(13) 0.52947(10) 0.70966(8) 0.0330(3) Uani 1 1 d . . . . .
C1 C 0.26309(13) 0.52255(9) 0.66074(8) 0.0233(3) Uani 1 1 d . . . . .
B1 B 0.19804(15) 0.50881(12) 0.59042(9) 0.0255(4) Uani 1 1 d . . . . .
P2 P 0.27095(3) 0.20096(2) 0.34029(2) 0.01579(9) Uani 1 1 d . . . . .
F2 F 0.25674(8) 0.46657(7) 0.54899(5) 0.0384(3) Uani 1 1 d . . . . .
N2 N 0.02757(12) 0.42453(9) 0.61592(8) 0.0307(3) Uani 1 1 d . . . . .
C2 C 0.09770(13) 0.45903(10) 0.60515(8) 0.0237(3) Uani 1 1 d . . . . .
B2 B 0.31756(14) 0.53100(11) 0.12818(9) 0.0221(4) Uani 1 1 d . . . . .
F3 F 0.41660(8) 0.54483(6) 0.15098(5) 0.0295(2) Uani 1 1 d . . . . .
N3 N 0.20319(12) 0.47731(9) 0.22815(8) 0.0300(3) Uani 1 1 d . . . . .
C3 C 0.25262(13) 0.49934(9) 0.18798(8) 0.0228(3) Uani 1 1 d . . . . .
F4 F 0.27319(8) 0.59803(6) 0.10214(5) 0.0338(3) Uani 1 1 d . . . . .
N4 N 0.31096(11) 0.41635(9) 0.03144(7) 0.0279(3) Uani 1 1 d . . . . .
C4 C 0.31438(12) 0.46403(10) 0.07084(8) 0.0218(3) Uani 1 1 d . . . . .
C5 C 0.31836(11) 0.63955(9) 0.36538(8) 0.0180(3) Uani 1 1 d . . . . .
C6 C 0.40032(12) 0.64270(10) 0.32580(8) 0.0236(3) Uani 1 1 d . . . . .
H6 H 0.414692 0.689080 0.302933 0.028 Uiso 1 1 calc R U . . .
C7 C 0.46036(13) 0.57786(11) 0.32012(9) 0.0278(4) Uani 1 1 d . . . . .
H7 H 0.515403 0.579445 0.292726 0.033 Uiso 1 1 calc R U . . .
C8 C 0.44015(13) 0.51060(10) 0.35441(9) 0.0279(4) Uani 1 1 d . . . . .
H8 H 0.481839 0.466385 0.350676 0.033 Uiso 1 1 calc R U . . .
C9 C 0.35942(13) 0.50745(10) 0.39417(9) 0.0266(4) Uani 1 1 d . . . . .
H9 H 0.346473 0.461380 0.417886 0.032 Uiso 1 1 calc R U . . .
C10 C 0.29751(12) 0.57171(9) 0.39927(8) 0.0223(3) Uani 1 1 d . . . . .
H10 H 0.241377 0.569386 0.425681 0.027 Uiso 1 1 calc R U . . .
C11 C 0.17787(11) 0.74311(9) 0.29081(7) 0.0165(3) Uani 1 1 d . . . . .
C12 C 0.13097(12) 0.81477(9) 0.27861(8) 0.0207(3) Uani 1 1 d . . . . .
H12 H 0.131106 0.852681 0.312725 0.025 Uiso 1 1 calc R U . . .
C13 C 0.08437(13) 0.83018(10) 0.21664(8) 0.0241(3) Uani 1 1 d . . . . .
H13 H 0.053239 0.879028 0.208081 0.029 Uiso 1 1 calc R U . . .
C14 C 0.08298(13) 0.77438(11) 0.16686(8) 0.0251(3) Uani 1 1 d . . . . .
H14 H 0.050761 0.785083 0.124434 0.030 Uiso 1 1 calc R U . . .
C15 C 0.12851(13) 0.70331(11) 0.17917(8) 0.0256(4) Uani 1 1 d . . . . .
H15 H 0.127125 0.665225 0.145149 0.031 Uiso 1 1 calc R U . . .
C16 C 0.17633(12) 0.68723(9) 0.24104(8) 0.0208(3) Uani 1 1 d . . . . .
H16 H 0.207734 0.638420 0.249271 0.025 Uiso 1 1 calc R U . . .
C18 C 0.35176(11) 0.81815(9) 0.45924(7) 0.0177(3) Uani 1 1 d . . . . .
H18 H 0.336323 0.781085 0.491793 0.021 Uiso 1 1 calc R U . . .
C17 C 0.31703(11) 0.80777(8) 0.39296(7) 0.0158(3) Uani 1 1 d . . . . .
C19 C 0.40896(12) 0.88299(9) 0.47719(8) 0.0194(3) Uani 1 1 d . . . . .
H19 H 0.432691 0.890397 0.522175 0.023 Uiso 1 1 calc R U . . .
C20 C 0.43158(12) 0.93706(9) 0.42951(8) 0.0190(3) Uani 1 1 d . . . . .
H20 H 0.469773 0.981788 0.442184 0.023 Uiso 1 1 calc R U . . .
C21 C 0.39874(11) 0.92617(9) 0.36346(8) 0.0187(3) Uani 1 1 d . . . . .
H21 H 0.415054 0.963035 0.330974 0.022 Uiso 1 1 calc R U . . .
C22 C 0.34200(11) 0.86128(9) 0.34502(7) 0.0177(3) Uani 1 1 d . . . . .
H22 H 0.320182 0.853306 0.299763 0.021 Uiso 1 1 calc R U . . .
C23 C 0.15168(12) 0.70618(9) 0.43251(8) 0.0184(3) Uani 1 1 d . . . . .
H23A H 0.111079 0.660150 0.418780 0.022 Uiso 1 1 calc R U . . .
H23B H 0.189412 0.693507 0.475062 0.022 Uiso 1 1 calc R U . . .
C24 C 0.08114(11) 0.77288(9) 0.44401(8) 0.0185(3) Uani 1 1 d . . . . .
C25 C -0.00730(12) 0.78220(10) 0.40345(8) 0.0229(3) Uani 1 1 d . . . . .
H25 H -0.021635 0.748151 0.367055 0.027 Uiso 1 1 calc R U . . .
C26 C -0.07436(13) 0.84122(10) 0.41626(9) 0.0257(4) Uani 1 1 d . . . . .
H26 H -0.134321 0.847432 0.388560 0.031 Uiso 1 1 calc R U . . .
C27 C -0.05382(13) 0.89100(10) 0.46937(9) 0.0271(4) Uani 1 1 d . . . . .
H27 H -0.099745 0.931227 0.478033 0.032 Uiso 1 1 calc R U . . .
C28 C 0.03351(13) 0.88214(10) 0.50979(9) 0.0250(3) Uani 1 1 d . . . . .
H28 H 0.047378 0.916211 0.546218 0.030 Uiso 1 1 calc R U . . .
C29 C 0.10099(12) 0.82339(10) 0.49712(8) 0.0215(3) Uani 1 1 d . . . . .
H29 H 0.160992 0.817676 0.524855 0.026 Uiso 1 1 calc R U . . .
C30 C 0.20504(11) 0.27851(9) 0.37751(7) 0.0170(3) Uani 1 1 d . . . . .
C31 C 0.17720(12) 0.26744(9) 0.44264(8) 0.0202(3) Uani 1 1 d . . . . .
H31 H 0.194045 0.220704 0.465672 0.024 Uiso 1 1 calc R U . . .
C32 C 0.12502(12) 0.32528(10) 0.47287(8) 0.0228(3) Uani 1 1 d . . . . .
H32 H 0.106317 0.318305 0.517003 0.027 Uiso 1 1 calc R U . . .
C33 C 0.09972(12) 0.39355(10) 0.43920(8) 0.0221(3) Uani 1 1 d . . . . .
H33 H 0.064235 0.433127 0.460431 0.027 Uiso 1 1 calc R U . . .
C34 C 0.12625(12) 0.40392(9) 0.37460(8) 0.0205(3) Uani 1 1 d . . . . .
H34 H 0.108621 0.450600 0.351706 0.025 Uiso 1 1 calc R U . . .
C35 C 0.17837(11) 0.34656(9) 0.34320(8) 0.0183(3) Uani 1 1 d . . . . .
H35 H 0.195748 0.353514 0.298771 0.022 Uiso 1 1 calc R U . . .
C36 C 0.31166(12) 0.23013(9) 0.26118(8) 0.0189(3) Uani 1 1 d . . . . .
C37 C 0.36242(12) 0.30067(9) 0.25610(8) 0.0212(3) Uani 1 1 d . . . . .
H37 H 0.372983 0.333456 0.293723 0.025 Uiso 1 1 calc R U . . .
C38 C 0.39718(13) 0.32227(10) 0.19558(9) 0.0259(4) Uani 1 1 d . . . . .
H38 H 0.431142 0.370288 0.191722 0.031 Uiso 1 1 calc R U . . .
C39 C 0.38264(14) 0.27423(11) 0.14074(9) 0.0303(4) Uani 1 1 d . . . . .
H39 H 0.406792 0.289471 0.099550 0.036 Uiso 1 1 calc R U . . .
C40 C 0.33308(15) 0.20411(11) 0.14569(9) 0.0308(4) Uani 1 1 d . . . . .
H40 H 0.323408 0.171347 0.107992 0.037 Uiso 1 1 calc R U . . .
C41 C 0.29745(13) 0.18171(10) 0.20602(8) 0.0244(3) Uani 1 1 d . . . . .
H41 H 0.263591 0.133599 0.209587 0.029 Uiso 1 1 calc R U . . .
C42 C 0.18756(12) 0.11946(9) 0.33208(7) 0.0180(3) Uani 1 1 d . . . . .
C43 C 0.10448(12) 0.12257(10) 0.28578(8) 0.0224(3) Uani 1 1 d . . . . .
H43 H 0.095737 0.165607 0.256613 0.027 Uiso 1 1 calc R U . . .
C44 C 0.03509(13) 0.06267(10) 0.28264(8) 0.0240(3) Uani 1 1 d . . . . .
H44 H -0.020285 0.063845 0.250456 0.029 Uiso 1 1 calc R U . . .
C45 C 0.04661(13) 0.00096(9) 0.32659(8) 0.0231(3) Uani 1 1 d . . . . .
H45 H -0.001864 -0.039458 0.325032 0.028 Uiso 1 1 calc R U . . .
C46 C 0.12835(13) -0.00208(9) 0.37274(8) 0.0229(3) Uani 1 1 d . . . . .
H46 H 0.135703 -0.044579 0.402591 0.027 Uiso 1 1 calc R U . . .
C47 C 0.19958(12) 0.05678(9) 0.37552(8) 0.0197(3) Uani 1 1 d . . . . .
H47 H 0.256065 0.054349 0.406775 0.024 Uiso 1 1 calc R U . . .
C48 C 0.37991(12) 0.17354(9) 0.39436(8) 0.0200(3) Uani 1 1 d . . . . .
H48A H 0.356572 0.153744 0.436640 0.024 Uiso 1 1 calc R U . . .
H48B H 0.415430 0.130733 0.373229 0.024 Uiso 1 1 calc R U . . .
C49 C 0.45344(12) 0.23913(9) 0.40949(8) 0.0202(3) Uani 1 1 d . . . . .
C50 C 0.54002(13) 0.24604(10) 0.37500(8) 0.0245(3) Uani 1 1 d . . . . .
H50 H 0.552451 0.210175 0.340840 0.029 Uiso 1 1 calc R U . . .
C51 C 0.60818(13) 0.30540(11) 0.39058(9) 0.0296(4) Uani 1 1 d . . . . .
H51 H 0.666973 0.310001 0.366898 0.036 Uiso 1 1 calc R U . . .
C52 C 0.59081(14) 0.35780(11) 0.44043(9) 0.0297(4) Uani 1 1 d . . . . .
H52 H 0.637358 0.398462 0.450649 0.036 Uiso 1 1 calc R U . . .
C53 C 0.50542(14) 0.35091(10) 0.47541(9) 0.0277(4) Uani 1 1 d . . . . .
H53 H 0.493739 0.386508 0.509928 0.033 Uiso 1 1 calc R U . . .
C54 C 0.43695(13) 0.29181(10) 0.45987(8) 0.0235(3) Uani 1 1 d . . . . .
H54 H 0.378401 0.287307 0.483818 0.028 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 0.0181 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
C11 P1 C5 109.31(7) . . ?
C11 P1 C17 107.75(7) . . ?
C5 P1 C17 110.49(7) . . ?
C11 P1 C23 111.08(7) . . ?
C5 P1 C23 107.75(7) . . ?
C17 P1 C23 110.47(7) . . ?
N1 C1 B1 177.29(19) . . ?
F1 B1 F2 111.04(15) . . ?
F1 B1 C1 110.44(15) . . ?
F2 B1 C1 108.21(15) . . ?
F1 B1 C2 109.30(15) . . ?
F2 B1 C2 109.66(15) . . ?
C1 B1 C2 108.13(14) . . ?
C42 P2 C30 107.72(7) . . ?
C42 P2 C36 111.18(7) . . ?
C30 P2 C36 110.57(7) . . ?
C42 P2 C48 108.45(7) . . ?
C30 P2 C48 109.68(7) . . ?
C36 P2 C48 109.20(7) . . ?
N2 C2 B1 179.45(19) . . ?
F4 B2 F3 110.73(15) . . ?
F4 B2 C3 109.02(14) . . ?
F3 B2 C3 110.75(14) . . ?
F4 B2 C4 109.34(14) . . ?
F3 B2 C4 109.49(13) . . ?
C3 B2 C4 107.43(14) . . ?
N3 C3 B2 176.95(18) . . ?
N4 C4 B2 178.68(18) . . ?
C10 C5 C6 120.25(15) . . ?
C10 C5 P1 121.40(12) . . ?
C6 C5 P1 118.35(12) . . ?
C7 C6 C5 119.68(16) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 120.03(16) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 120.46(16) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C10 120.02(16) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C5 119.55(16) . . ?
C9 C10 H10 120.2 . . ?
C5 C10 H10 120.2 . . ?
C16 C11 C12 120.03(14) . . ?
C16 C11 P1 120.42(12) . . ?
C12 C11 P1 119.55(12) . . ?
C13 C12 C11 119.75(15) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.22(15) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 119.98(15) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.43(15) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 119.58(15) . . ?
C15 C16 H16 120.2 . . ?
C11 C16 H16 120.2 . . ?
C19 C18 C17 119.56(14) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C22 C17 C18 120.07(14) . . ?
C22 C17 P1 120.72(11) . . ?
C18 C17 P1 119.21(12) . . ?
C18 C19 C20 120.13(14) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 120.43(14) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 119.83(14) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C17 119.96(14) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C24 C23 P1 114.76(11) . . ?
C24 C23 H23A 108.6 . . ?
P1 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
P1 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C29 C24 C25 119.14(15) . . ?
C29 C24 C23 120.42(14) . . ?
C25 C24 C23 120.36(14) . . ?
C26 C25 C24 120.16(16) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 120.12(16) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 120.08(16) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.07(16) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C24 120.43(16) . . ?
C28 C29 H29 119.8 . . ?
C24 C29 H29 119.8 . . ?
C35 C30 C31 120.28(14) . . ?
C35 C30 P2 122.28(12) . . ?
C31 C30 P2 117.39(12) . . ?
C32 C31 C30 119.30(15) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 120.52(15) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.04(15) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.43(15) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C30 119.40(14) . . ?
C34 C35 H35 120.3 . . ?
C30 C35 H35 120.3 . . ?
C41 C36 C37 120.10(15) . . ?
C41 C36 P2 120.70(12) . . ?
C37 C36 P2 119.12(12) . . ?
C38 C37 C36 119.39(16) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C39 C38 C37 120.43(16) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 120.35(16) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 119.92(17) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C36 119.80(16) . . ?
C40 C41 H41 120.1 . . ?
C36 C41 H41 120.1 . . ?
C47 C42 C43 120.05(14) . . ?
C47 C42 P2 120.40(12) . . ?
C43 C42 P2 119.27(12) . . ?
C44 C43 C42 119.81(15) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 119.91(16) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.43(15) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 120.25(15) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C46 C47 C42 119.52(15) . . ?
C46 C47 H47 120.2 . . ?
C42 C47 H47 120.2 . . ?
C49 C48 P2 113.98(11) . . ?
C49 C48 H48A 108.8 . . ?
P2 C48 H48A 108.8 . . ?
C49 C48 H48B 108.8 . . ?
P2 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
C54 C49 C50 119.17(15) . . ?
C54 C49 C48 120.12(15) . . ?
C50 C49 C48 120.68(15) . . ?
C51 C50 C49 120.07(17) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C52 C51 C50 120.36(17) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C51 C52 C53 119.97(16) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C54 119.87(17) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C53 C54 C49 120.57(16) . . ?
C53 C54 H54 119.7 . . ?
C49 C54 H54 119.7 . . ?
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
P1 C11 1.7936(15) . ?
P1 C5 1.7980(16) . ?
P1 C17 1.7987(15) . ?
P1 C23 1.8166(16) . ?
F1 B1 1.383(2) . ?
N1 C1 1.143(2) . ?
C1 B1 1.630(2) . ?
B1 F2 1.391(2) . ?
B1 C2 1.635(3) . ?
P2 C42 1.7935(16) . ?
P2 C30 1.7944(16) . ?
P2 C36 1.7951(16) . ?
P2 C48 1.8193(16) . ?
N2 C2 1.143(2) . ?
B2 F4 1.386(2) . ?
B2 F3 1.389(2) . ?
B2 C3 1.629(2) . ?
B2 C4 1.634(2) . ?
N3 C3 1.145(2) . ?
N4 C4 1.143(2) . ?
C5 C10 1.394(2) . ?
C5 C6 1.400(2) . ?
C6 C7 1.385(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.392(2) . ?
C11 C12 1.400(2) . ?
C12 C13 1.384(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 C19 1.388(2) . ?
C18 C17 1.398(2) . ?
C18 H18 0.9500 . ?
C17 C22 1.395(2) . ?
C19 C20 1.389(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.515(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.393(2) . ?
C24 C25 1.399(2) . ?
C25 C26 1.391(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.397(2) . ?
C30 C31 1.405(2) . ?
C31 C32 1.383(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.395(2) . ?
C36 C37 1.400(2) . ?
C37 C38 1.388(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.393(2) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C47 1.395(2) . ?
C42 C43 1.401(2) . ?
C43 C44 1.386(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.389(2) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.515(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C54 1.393(2) . ?
C49 C50 1.395(2) . ?
C50 C51 1.391(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.385(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.387(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.390(2) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
