#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:05:06 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268517 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/85/7128526.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_7128526
loop_
_publ_author_name
'Wong, Anthony'
'Chakraborty, Arunavo'
'Bawari, Deependra'
'Wu, Guang'
'Dobrovetsky, Roman'
'Ménard, Gabriel'
_publ_section_title
;
 Facile proton-coupled electron transfer enabled by coordination-induced
 E-H bond weakening to boron.
;
_journal_issue                   56
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6903
_journal_page_last               6906
_journal_paper_doi               10.1039/d1cc02832d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C42 H21 B F25 N6 V'
_chemical_formula_weight         1146.40
_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_method           SHELXL-2014/7
_audit_update_record
;
2021-05-28 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.934(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.673(3)
_cell_length_b                   15.834(4)
_cell_length_c                   22.536(5)
_cell_measurement_reflns_used    5353
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      24.15
_cell_measurement_theta_min      2.17
_cell_volume                     4155.5(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15404
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.190
_diffrn_reflns_theta_max         24.190
_diffrn_reflns_theta_min         1.573
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         6607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0329
_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)+(0.0238P)²+3.5618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5339
_reflns_number_total             6607
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02832d2.cif
_cod_data_source_block           aw012620-final_a
_cod_depositor_comments
'Adding full bibliography for 7128526--7128532.cif.'
_cod_original_cell_volume        4155.4(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7128526
_shelx_shelxl_version_number     2014/7
_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+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
V001 V 0.48252(3) 0.30054(2) 0.26403(2) 0.01386(10) Uani 1 1 d . . . . .
F002 F 0.52483(11) 0.43696(8) 0.42479(6) 0.0197(3) Uani 1 1 d . . . . .
F003 F 0.61857(11) 0.25956(9) 0.41301(6) 0.0206(3) Uani 1 1 d . . . . .
F004 F 0.25326(11) 0.26521(9) 0.49245(6) 0.0229(3) Uani 1 1 d . . . . .
F005 F 0.12613(11) 0.38491(8) 0.39586(6) 0.0237(3) Uani 1 1 d . . . . .
F006 F 0.36469(11) 0.11796(8) 0.31440(6) 0.0212(3) Uani 1 1 d . . . . .
F007 F 0.75913(11) 0.31936(9) 0.33714(6) 0.0245(3) Uani 1 1 d . . . . .
F008 F 0.48051(12) 0.59758(9) 0.45208(6) 0.0269(3) Uani 1 1 d . . . . .
F009 F 0.70407(11) 0.18060(9) 0.50948(6) 0.0254(3) Uani 1 1 d . . . . .
F00A F 0.77022(11) 0.13650(9) 0.31583(6) 0.0271(3) Uani 1 1 d . . . . .
F00B F 0.34239(13) 0.18662(9) 0.58940(6) 0.0286(4) Uani 1 1 d . . . . .
F00C F 0.31636(12) 0.47454(9) 0.26647(6) 0.0283(3) Uani 1 1 d . . . . .
F00D F 0.56769(13) 0.14616(9) 0.59992(6) 0.0300(4) Uani 1 1 d . . . . .
F00E F 0.78749(12) 0.03448(9) 0.41013(6) 0.0302(4) Uani 1 1 d . . . . .
F00F F 0.54092(13) 0.56099(9) 0.28403(6) 0.0300(4) Uani 1 1 d . . . . .
F00G F 0.38495(12) 0.02455(9) 0.41193(6) 0.0310(4) Uani 1 1 d . . . . .
F00H F 0.25916(13) 0.65182(9) 0.45421(7) 0.0323(4) Uani 1 1 d . . . . .
F00I F 0.08423(12) 0.54270(9) 0.42653(7) 0.0314(4) Uani 1 1 d . . . . .
F00J F 0.59731(13) -0.01885(9) 0.46177(6) 0.0317(4) Uani 1 1 d . . . . .
F00K F 0.13401(12) 0.21993(10) 0.20562(7) 0.0346(4) Uani 1 1 d . . . . .
F00L F 0.65148(14) 0.64685(9) 0.37297(7) 0.0377(4) Uani 1 1 d . . . . .
F00M F 0.11249(13) 0.53635(10) 0.29456(7) 0.0363(4) Uani 1 1 d . . . . .
F00N F 0.86175(13) 0.40346(11) 0.42912(7) 0.0385(4) Uani 1 1 d . . . . .
F00O F 0.80972(15) 0.56826(10) 0.44734(6) 0.0425(4) Uani 1 1 d . . . . .
F00P F -0.08186(13) 0.44478(11) 0.27423(7) 0.0451(5) Uani 1 1 d . . . . .
F00Q F -0.06951(13) 0.28528(12) 0.23022(7) 0.0457(5) Uani 1 1 d . . . . .
N00R N 0.53775(16) 0.29027(12) 0.16820(8) 0.0174(4) Uani 1 1 d . . . . .
N00S N 0.59010(16) 0.39036(12) 0.26121(8) 0.0172(4) Uani 1 1 d . . . . .
N00T N 0.25468(16) 0.25410(12) 0.36970(8) 0.0173(4) Uani 1 1 d . . . . .
H00A H 0.2152 0.2783 0.3379 0.026 Uiso 1 1 calc R U . . .
H00B H 0.2094 0.2523 0.4010 0.026 Uiso 1 1 calc R U . . .
H00C H 0.2755 0.2007 0.3601 0.026 Uiso 1 1 calc R U . . .
N00U N 0.55390(16) 0.19013(12) 0.26402(8) 0.0166(4) Uani 1 1 d . . . . .
N00V N 0.33872(16) 0.31468(13) 0.21740(8) 0.0207(5) Uani 1 1 d . . . . .
N00W N 0.43550(15) 0.30736(12) 0.33153(8) 0.0141(4) Uani 1 1 d . . . . .
C00X C 0.43031(19) 0.26306(14) 0.44648(10) 0.0150(5) Uani 1 1 d . . . . .
C00Y C 0.4098(2) 0.20538(15) 0.54517(10) 0.0193(5) Uani 1 1 d . . . . .
C00Z C 0.6425(2) 0.43608(15) 0.30903(10) 0.0173(5) Uani 1 1 d . . . . .
C010 C 0.36636(19) 0.24436(15) 0.49459(10) 0.0168(5) Uani 1 1 d . . . . .
C011 C 0.41409(19) 0.46249(15) 0.42238(10) 0.0160(5) Uani 1 1 d . . . . .
C012 C 0.5450(2) 0.24182(15) 0.45452(10) 0.0168(5) Uani 1 1 d . . . . .
C013 C 0.5668(2) 0.13509(15) 0.31206(10) 0.0169(5) Uani 1 1 d . . . . .
C014 C 0.32874(19) 0.40431(15) 0.40588(9) 0.0148(5) Uani 1 1 d . . . . .
C015 C 0.5926(2) 0.20241(15) 0.50501(10) 0.0186(5) Uani 1 1 d . . . . .
C016 C 0.4720(2) 0.10150(15) 0.33844(10) 0.0179(5) Uani 1 1 d . . . . .
C017 C 0.6727(2) 0.10843(15) 0.33761(11) 0.0197(5) Uani 1 1 d . . . . .
C018 C 0.2336(2) 0.34436(16) 0.23492(10) 0.0201(6) Uani 1 1 d . . . . .
C019 C 0.4807(2) 0.05104(15) 0.38785(11) 0.0210(6) Uani 1 1 d . . . . .
C01A C 0.7262(2) 0.39898(16) 0.34697(10) 0.0195(5) Uani 1 1 d . . . . .
C01B C 0.21878(19) 0.43544(15) 0.40884(10) 0.0171(5) Uani 1 1 d . . . . .
C01C C 0.3932(2) 0.54441(15) 0.43803(10) 0.0194(5) Uani 1 1 d . . . . .
C01D C 0.6203(2) 0.52042(16) 0.31926(11) 0.0217(6) Uani 1 1 d . . . . .
C01E C 0.2814(2) 0.57175(15) 0.43900(10) 0.0222(6) Uani 1 1 d . . . . .
C01F C 0.1934(2) 0.51673(16) 0.42529(10) 0.0215(6) Uani 1 1 d . . . . .
C01G C 0.2229(2) 0.42558(17) 0.25844(10) 0.0223(6) Uani 1 1 d . . . . .
C01H C 0.6831(2) 0.05649(16) 0.38649(11) 0.0221(6) Uani 1 1 d . . . . .
C01I C 0.5238(2) 0.18489(15) 0.55054(10) 0.0210(6) Uani 1 1 d . . . . .
C01J C 0.7813(2) 0.44216(17) 0.39347(11) 0.0247(6) Uani 1 1 d . . . . .
C01K C 0.5869(2) 0.02849(15) 0.41234(10) 0.0229(6) Uani 1 1 d . . . . .
C01L C 0.6190(2) 0.42306(16) 0.20290(10) 0.0255(6) Uani 1 1 d . . . . .
H01A H 0.6905 0.4568 0.2072 0.031 Uiso 1 1 calc R U . . .
H01B H 0.5564 0.4597 0.1858 0.031 Uiso 1 1 calc R U . . .
C01M C 0.6759(2) 0.56478(16) 0.36476(11) 0.0252(6) Uani 1 1 d . . . . .
C01N C 0.7560(2) 0.52516(17) 0.40243(11) 0.0272(6) Uani 1 1 d . . . . .
C01O C 0.1312(2) 0.29902(17) 0.22696(11) 0.0239(6) Uani 1 1 d . . . . .
C01P C 0.1186(2) 0.45855(17) 0.27180(11) 0.0254(6) Uani 1 1 d . . . . .
C01Q C 0.0199(2) 0.41157(19) 0.26185(11) 0.0302(7) Uani 1 1 d . . . . .
C01R C 0.5722(2) 0.20189(17) 0.15915(11) 0.0287(6) Uani 1 1 d . . . . .
H01C H 0.6258 0.1986 0.1270 0.034 Uiso 1 1 calc R U . . .
H01D H 0.5039 0.1671 0.1475 0.034 Uiso 1 1 calc R U . . .
C01S C 0.6293(2) 0.16978(17) 0.21601(10) 0.0249(6) Uani 1 1 d . . . . .
H01E H 0.6408 0.1080 0.2137 0.030 Uiso 1 1 calc R U . . .
H01F H 0.7051 0.1970 0.2238 0.030 Uiso 1 1 calc R U . . .
C01T C 0.0264(2) 0.33179(19) 0.23955(11) 0.0289(7) Uani 1 1 d . . . . .
C01U C 0.6348(2) 0.34904(17) 0.16326(11) 0.0273(6) Uani 1 1 d . . . . .
H01G H 0.6376 0.3682 0.1216 0.033 Uiso 1 1 calc R U . . .
H01H H 0.7080 0.3201 0.1752 0.033 Uiso 1 1 calc R U . . .
C01V C 0.3321(2) 0.2841(2) 0.15533(11) 0.0346(7) Uani 1 1 d . . . . .
H01I H 0.2635 0.3078 0.1330 0.042 Uiso 1 1 calc R U . . .
H01J H 0.3267 0.2217 0.1544 0.042 Uiso 1 1 calc R U . . .
C01W C 0.4385(2) 0.3125(2) 0.12833(11) 0.0327(7) Uani 1 1 d . . . . .
H01K H 0.4444 0.2847 0.0893 0.039 Uiso 1 1 calc R U . . .
H01L H 0.4361 0.3743 0.1220 0.039 Uiso 1 1 calc R U . . .
B01X B 0.3680(2) 0.30903(18) 0.38761(11) 0.0158(6) Uani 1 1 d . . . . .
C01Y C 0.1073(3) 0.0683(2) 0.37427(15) 0.0435(8) Uani 1 1 d . . . . .
H01Y H 0.1440 0.0307 0.3487 0.052 Uiso 1 1 calc R U . . .
C01Z C 0.0379(3) 0.1334(2) 0.35059(13) 0.0468(9) Uani 1 1 d . . . . .
H01Z H 0.0259 0.1401 0.3087 0.056 Uiso 1 1 calc R U . . .
C020 C 0.1219(3) 0.0591(2) 0.43464(15) 0.0445(8) Uani 1 1 d . . . . .
H020 H 0.1685 0.0149 0.4514 0.053 Uiso 1 1 calc R U . . .
C021 C -0.0133(3) 0.1882(2) 0.38849(17) 0.0488(9) Uani 1 1 d . . . . .
H021 H -0.0600 0.2331 0.3727 0.059 Uiso 1 1 calc R U . . .
C022 C 0.0030(3) 0.1782(2) 0.44751(16) 0.0545(10) Uani 1 1 d . . . . .
H022 H -0.0319 0.2162 0.4734 0.065 Uiso 1 1 calc R U . . .
C023 C 0.0692(3) 0.1138(2) 0.47052(15) 0.0544(10) Uani 1 1 d . . . . .
H023 H 0.0788 0.1069 0.5124 0.065 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
V V 0.3005 0.5294 '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'
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
N00W V001 N00S 104.08(9) . . ?
N00W V001 N00V 99.32(9) . . ?
N00S V001 N00V 116.52(9) . . ?
N00W V001 N00U 103.22(9) . . ?
N00S V001 N00U 112.96(8) . . ?
N00V V001 N00U 117.54(8) . . ?
N00W V001 N00R 176.91(8) . . ?
N00S V001 N00R 78.07(7) . . ?
N00V V001 N00R 77.68(8) . . ?
N00U V001 N00R 77.75(7) . . ?
C01W N00R C01R 110.8(2) . . ?
C01W N00R C01U 112.5(2) . . ?
C01R N00R C01U 111.7(2) . . ?
C01W N00R V001 107.41(14) . . ?
C01R N00R V001 107.07(14) . . ?
C01U N00R V001 106.99(14) . . ?
C00Z N00S C01L 112.91(19) . . ?
C00Z N00S V001 127.91(15) . . ?
C01L N00S V001 119.01(15) . . ?
B01X N00T H00A 109.5 . . ?
B01X N00T H00B 109.5 . . ?
H00A N00T H00B 109.5 . . ?
B01X N00T H00C 109.5 . . ?
H00A N00T H00C 109.5 . . ?
H00B N00T H00C 109.5 . . ?
C013 N00U C01S 113.31(19) . . ?
C013 N00U V001 126.13(15) . . ?
C01S N00U V001 118.37(15) . . ?
C018 N00V C01V 112.85(19) . . ?
C018 N00V V001 129.28(15) . . ?
C01V N00V V001 117.66(15) . . ?
B01X N00W V001 168.24(16) . . ?
C012 C00X C010 114.4(2) . . ?
C012 C00X B01X 125.9(2) . . ?
C010 C00X B01X 119.6(2) . . ?
F00B C00Y C010 121.1(2) . . ?
F00B C00Y C01I 119.8(2) . . ?
C010 C00Y C01I 119.1(2) . . ?
C01D C00Z C01A 116.1(2) . . ?
C01D C00Z N00S 123.3(2) . . ?
C01A C00Z N00S 120.5(2) . . ?
F004 C010 C00Y 116.4(2) . . ?
F004 C010 C00X 119.5(2) . . ?
C00Y C010 C00X 124.0(2) . . ?
F002 C011 C01C 117.3(2) . . ?
F002 C011 C014 118.6(2) . . ?
C01C C011 C014 124.1(2) . . ?
F003 C012 C00X 121.3(2) . . ?
F003 C012 C015 115.4(2) . . ?
C00X C012 C015 123.4(2) . . ?
N00U C013 C017 123.9(2) . . ?
N00U C013 C016 121.6(2) . . ?
C017 C013 C016 114.5(2) . . ?
C01B C014 C011 113.7(2) . . ?
C01B C014 B01X 128.2(2) . . ?
C011 C014 B01X 118.1(2) . . ?
F009 C015 C01I 120.3(2) . . ?
F009 C015 C012 120.7(2) . . ?
C01I C015 C012 119.0(2) . . ?
F006 C016 C019 116.9(2) . . ?
F006 C016 C013 119.6(2) . . ?
C019 C016 C013 123.5(2) . . ?
F00A C017 C01H 117.4(2) . . ?
F00A C017 C013 119.9(2) . . ?
C01H C017 C013 122.7(2) . . ?
C01O C018 N00V 123.5(2) . . ?
C01O C018 C01G 115.0(2) . . ?
N00V C018 C01G 121.3(2) . . ?
F00G C019 C016 119.6(2) . . ?
F00G C019 C01K 120.8(2) . . ?
C016 C019 C01K 119.7(2) . . ?
F007 C01A C01J 118.0(2) . . ?
F007 C01A C00Z 119.7(2) . . ?
C01J C01A C00Z 122.3(2) . . ?
F005 C01B C01F 115.2(2) . . ?
F005 C01B C014 120.5(2) . . ?
C01F C01B C014 124.3(2) . . ?
F008 C01C C011 120.6(2) . . ?
F008 C01C C01E 120.3(2) . . ?
C011 C01C C01E 119.1(2) . . ?
F00F C01D C01M 118.0(2) . . ?
F00F C01D C00Z 119.6(2) . . ?
C01M C01D C00Z 122.4(2) . . ?
F00H C01E C01F 120.3(2) . . ?
F00H C01E C01C 120.0(2) . . ?
C01F C01E C01C 119.7(2) . . ?
F00I C01F C01E 120.0(2) . . ?
F00I C01F C01B 120.9(2) . . ?
C01E C01F C01B 119.0(2) . . ?
F00C C01G C01P 118.4(2) . . ?
F00C C01G C018 119.3(2) . . ?
C01P C01G C018 122.3(2) . . ?
F00E C01H C017 120.1(2) . . ?
F00E C01H C01K 119.6(2) . . ?
C017 C01H C01K 120.3(2) . . ?
F00D C01I C00Y 119.7(2) . . ?
F00D C01I C015 120.2(2) . . ?
C00Y C01I C015 120.1(2) . . ?
F00N C01J C01N 120.1(2) . . ?
F00N C01J C01A 120.1(2) . . ?
C01N C01J C01A 119.8(2) . . ?
F00J C01K C019 120.6(2) . . ?
F00J C01K C01H 120.2(2) . . ?
C019 C01K C01H 119.2(2) . . ?
N00S C01L C01U 107.7(2) . . ?
N00S C01L H01A 110.2 . . ?
C01U C01L H01A 110.2 . . ?
N00S C01L H01B 110.2 . . ?
C01U C01L H01B 110.2 . . ?
H01A C01L H01B 108.5 . . ?
F00L C01M C01D 120.3(2) . . ?
F00L C01M C01N 119.9(2) . . ?
C01D C01M C01N 119.8(2) . . ?
F00O C01N C01J 120.5(2) . . ?
F00O C01N C01M 119.9(3) . . ?
C01J C01N C01M 119.6(2) . . ?
F00K C01O C01T 118.0(2) . . ?
F00K C01O C018 119.0(2) . . ?
C01T C01O C018 123.0(3) . . ?
F00M C01P C01G 120.3(2) . . ?
F00M C01P C01Q 119.6(2) . . ?
C01G C01P C01Q 120.1(3) . . ?
F00P C01Q C01T 120.7(3) . . ?
F00P C01Q C01P 119.7(3) . . ?
C01T C01Q C01P 119.6(2) . . ?
N00R C01R C01S 108.3(2) . . ?
N00R C01R H01C 110.0 . . ?
C01S C01R H01C 110.0 . . ?
N00R C01R H01D 110.0 . . ?
C01S C01R H01D 110.0 . . ?
H01C C01R H01D 108.4 . . ?
N00U C01S C01R 107.6(2) . . ?
N00U C01S H01E 110.2 . . ?
C01R C01S H01E 110.2 . . ?
N00U C01S H01F 110.2 . . ?
C01R C01S H01F 110.2 . . ?
H01E C01S H01F 108.5 . . ?
F00Q C01T C01Q 119.9(2) . . ?
F00Q C01T C01O 120.2(3) . . ?
C01Q C01T C01O 119.9(3) . . ?
N00R C01U C01L 108.8(2) . . ?
N00R C01U H01G 109.9 . . ?
C01L C01U H01G 109.9 . . ?
N00R C01U H01H 109.9 . . ?
C01L C01U H01H 109.9 . . ?
H01G C01U H01H 108.3 . . ?
N00V C01V C01W 107.3(2) . . ?
N00V C01V H01I 110.3 . . ?
C01W C01V H01I 110.3 . . ?
N00V C01V H01J 110.3 . . ?
C01W C01V H01J 110.3 . . ?
H01I C01V H01J 108.5 . . ?
N00R C01W C01V 109.0(2) . . ?
N00R C01W H01K 109.9 . . ?
C01V C01W H01K 109.9 . . ?
N00R C01W H01L 109.9 . . ?
C01V C01W H01L 109.9 . . ?
H01K C01W H01L 108.3 . . ?
N00W B01X N00T 104.08(18) . . ?
N00W B01X C014 113.0(2) . . ?
N00T B01X C014 108.72(18) . . ?
N00W B01X C00X 115.8(2) . . ?
N00T B01X C00X 105.91(19) . . ?
C014 B01X C00X 108.78(18) . . ?
C020 C01Y C01Z 119.2(3) . . ?
C020 C01Y H01Y 120.4 . . ?
C01Z C01Y H01Y 120.4 . . ?
C021 C01Z C01Y 119.5(3) . . ?
C021 C01Z H01Z 120.3 . . ?
C01Y C01Z H01Z 120.3 . . ?
C023 C020 C01Y 119.6(3) . . ?
C023 C020 H020 120.2 . . ?
C01Y C020 H020 120.2 . . ?
C022 C021 C01Z 120.1(3) . . ?
C022 C021 H021 120.0 . . ?
C01Z C021 H021 120.0 . . ?
C021 C022 C023 120.4(3) . . ?
C021 C022 H022 119.8 . . ?
C023 C022 H022 119.8 . . ?
C022 C023 C020 121.2(3) . . ?
C022 C023 H023 119.4 . . ?
C020 C023 H023 119.4 . . ?
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
V001 N00W 1.6557(19) . ?
V001 N00S 1.901(2) . ?
V001 N00V 1.931(2) . ?
V001 N00U 1.937(2) . ?
V001 N00R 2.3014(19) . ?
F002 C011 1.352(3) . ?
F003 C012 1.342(3) . ?
F004 C010 1.358(3) . ?
F005 C01B 1.361(3) . ?
F006 C016 1.355(3) . ?
F007 C01A 1.341(3) . ?
F008 C01C 1.343(3) . ?
F009 C015 1.344(3) . ?
F00A C017 1.346(3) . ?
F00B C00Y 1.345(3) . ?
F00C C01G 1.341(3) . ?
F00D C01I 1.341(3) . ?
F00E C01H 1.342(3) . ?
F00F C01D 1.342(3) . ?
F00G C019 1.343(3) . ?
F00H C01E 1.343(3) . ?
F00I C01F 1.341(3) . ?
F00J C01K 1.341(3) . ?
F00K C01O 1.343(3) . ?
F00L C01M 1.346(3) . ?
F00M C01P 1.338(3) . ?
F00N C01J 1.341(3) . ?
F00O C01N 1.340(3) . ?
F00P C01Q 1.345(3) . ?
F00Q C01T 1.344(3) . ?
N00R C01W 1.459(3) . ?
N00R C01R 1.474(3) . ?
N00R C01U 1.476(3) . ?
N00S C00Z 1.403(3) . ?
N00S C01L 1.473(3) . ?
N00T B01X 1.611(3) . ?
N00T H00A 0.9100 . ?
N00T H00B 0.9100 . ?
N00T H00C 0.9100 . ?
N00U C013 1.390(3) . ?
N00U C01S 1.476(3) . ?
N00V C018 1.396(3) . ?
N00V C01V 1.477(3) . ?
N00W B01X 1.535(3) . ?
C00X C012 1.380(3) . ?
C00X C010 1.390(3) . ?
C00X B01X 1.639(3) . ?
C00Y C010 1.363(3) . ?
C00Y C01I 1.367(4) . ?
C00Z C01D 1.383(3) . ?
C00Z C01A 1.384(3) . ?
C011 C01C 1.370(3) . ?
C011 C014 1.389(3) . ?
C012 C015 1.381(3) . ?
C013 C017 1.393(3) . ?
C013 C016 1.397(3) . ?
C014 C01B 1.381(3) . ?
C014 B01X 1.638(4) . ?
C015 C01I 1.374(3) . ?
C016 C019 1.369(3) . ?
C017 C01H 1.373(3) . ?
C018 C01O 1.395(4) . ?
C018 C01G 1.400(4) . ?
C019 C01K 1.369(4) . ?
C01A C01J 1.373(3) . ?
C01B C01F 1.377(3) . ?
C01C C01E 1.377(3) . ?
C01D C01M 1.369(3) . ?
C01E C01F 1.365(4) . ?
C01G C01P 1.377(3) . ?
C01H C01K 1.373(4) . ?
C01J C01N 1.365(4) . ?
C01L C01U 1.493(4) . ?
C01L H01A 0.9900 . ?
C01L H01B 0.9900 . ?
C01M C01N 1.371(4) . ?
C01O C01T 1.377(4) . ?
C01P C01Q 1.377(4) . ?
C01Q C01T 1.364(4) . ?
C01R C01S 1.492(3) . ?
C01R H01C 0.9900 . ?
C01R H01D 0.9900 . ?
C01S H01E 0.9900 . ?
C01S H01F 0.9900 . ?
C01U H01G 0.9900 . ?
C01U H01H 0.9900 . ?
C01V C01W 1.489(4) . ?
C01V H01I 0.9900 . ?
C01V H01J 0.9900 . ?
C01W H01K 0.9900 . ?
C01W H01L 0.9900 . ?
C01Y C020 1.367(4) . ?
C01Y C01Z 1.395(5) . ?
C01Y H01Y 0.9500 . ?
C01Z C021 1.382(5) . ?
C01Z H01Z 0.9500 . ?
C020 C023 1.360(5) . ?
C020 H020 0.9500 . ?
C021 C022 1.340(5) . ?
C021 H021 0.9500 . ?
C022 C023 1.360(5) . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
