#------------------------------------------------------------------------------
#$Date: 2022-03-24 01:11:48 +0200 (Thu, 24 Mar 2022) $
#$Revision: 273938 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/66/1566693.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_1566693
loop_
_publ_author_name
'Zeng, Lintao'
'Chen, Tianhong'
'Zhu, Beitong'
'Koo, Seyoung'
'Tang, Yonghe'
'Lin, Weiying'
'James, Tony D.'
'Kim, Jong Seung'
_publ_section_title
;
 A molecular recognition platform for the simultaneous sensing of diverse
 chemical weapons
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC00299J
_journal_year                    2022
_chemical_formula_moiety         'C16 H17 B F2 N4 O'
_chemical_formula_sum            'C16 H17 B F2 N4 O'
_chemical_formula_weight         330.14
_chemical_name_common            BODIPY-ICO
_chemical_name_systematic
1-(5,5-difluoro-5H-4l4,5l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-10-yl)octahydro-2H-benzo[d]imidazol-2-one
_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
_audit_creation_date             2021-06-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-06 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                93.651(2)
_cell_angle_beta                 101.649(2)
_cell_angle_gamma                97.353(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9141(2)
_cell_length_b                   9.2485(2)
_cell_length_c                   12.7582(2)
_cell_measurement_reflns_used    6188
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      78.3450
_cell_measurement_theta_min      4.8630
_cell_volume                     789.08(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  13.00   0.50    0.50    --    0.00  37.00-120.00   84
  2  ω     33.00  89.00   0.50    0.50    --    0.00  77.00 -60.00  112
  3  ω     -6.00  20.00   0.50    0.50    --    0.00 -57.00-120.00   52
  4  ω     52.00  88.00   0.50    0.50    --    0.00  37.00-120.00   72
  5  ω    -34.00  19.00   0.50    0.50    --    0.00  77.00 -60.00  106
  6  ω    -86.00 -51.00   0.50    0.50    --    0.00 -57.00-120.00   70
  7  ω    155.00 196.00   0.50    1.00    --  106.20  82.00-120.00   82
  8  ω     21.00 131.00   0.50    1.00    --  106.20 -82.00-180.00  220
  9  ω     83.00 127.00   0.50    1.00    --  106.20 -82.00  60.00   88
 10  ω     89.00 126.00   0.50    1.00    --  106.20 -61.00  60.00   74
 11  ω     77.00 188.00   0.50    1.00    --  106.20  30.00   0.00  222
 12  ω    106.00 131.00   0.50    1.00    --  106.20 -82.00  90.00   50
 13  ω     79.00 138.00   0.50    1.00    --  106.20 -82.00 -60.00  118
 14  ω     88.00 142.00   0.50    1.00    --  106.20 -82.00-120.00  108
 15  ω     17.00  72.00   0.50    1.00    --  106.20 -61.00  60.00  110
 16  ω    154.00 193.00   0.50    1.00    --  106.20  82.00  90.00   78
 17  ω    122.00 148.00   0.50    1.00    --  106.20  45.00 150.00   52
 18  ω     79.00 109.00   0.50    1.00    --  106.20  45.00 150.00   60
 19  ω    163.00 196.00   0.50    1.00    --  106.20  45.00 150.00   66
 20  ω     31.00 134.00   0.50    1.00    --  106.20 -61.00-180.00  206
 21  ω     75.00 196.00   0.50    1.00    --  106.20  30.00 -90.00  242
 22  ω     84.00 118.00   0.50    1.00    --  106.20 -82.00   0.00   68
 23  ω    115.00 149.00   0.50    1.00    --  106.20  30.00  90.00   68
 24  ω    159.00 191.00   0.50    1.00    --  106.20  30.00  90.00   64
 25  ω     45.00  80.00   0.50    1.00    --  106.20 -82.00   0.00   70
 26  ω     85.00 122.00   0.50    1.00    --  106.20  82.00-120.00   74
 27  ω     71.00 124.00   0.50    1.00    --  106.20  82.00  90.00  106
 28  ω     20.00  61.00   0.50    1.00    --  106.20 -82.00  60.00   82
 29  ω     87.00 142.00   0.50    1.00    --  106.20  30.00  30.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1714511000
_diffrn_orient_matrix_UB_12      -0.0014564000
_diffrn_orient_matrix_UB_13      0.0978811000
_diffrn_orient_matrix_UB_21      -0.0492154000
_diffrn_orient_matrix_UB_22      -0.1678370000
_diffrn_orient_matrix_UB_23      -0.0047836000
_diffrn_orient_matrix_UB_31      0.1450367000
_diffrn_orient_matrix_UB_32      -0.0167073000
_diffrn_orient_matrix_UB_33      -0.0756775000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8608
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.348
_diffrn_reflns_theta_min         3.552
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_recrystallization_method Sublimation
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.1281
_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)+6.0486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2721
_refine_ls_wR_factor_ref         0.2738
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3111
_reflns_number_total             3273
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc00299j7.cif
_cod_data_source_block           210626-cth
_cod_database_code               1566693
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O N B F'
_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.
;
_reflns_odcompleteness_completeness 99.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
2. Others
 Fixed Sof: H00A(0.5) H00I(0.5) H00K(0.5) H00L(0.5) H00E(0.5) H00J(0.5)
 H00M(0.5) H00N(0.5) H00O(0.5) H00P(0.5) H00Q(0.5) H00R(0.5) C00O(0.5)
 H00S(0.5) H00T(0.5) C00P(0.5) H00U(0.5) H00V(0.5) C3(0.5) H3A(0.5) H3B(0.5)
 C7(0.5) H7A(0.5) H7B(0.5)
3.a Ternary CH refined with riding coordinates:
 C00I(H00A), C00I(H00I), C00K(H00M), C00K(H00N)
3.b Secondary CH2 refined with riding coordinates:
 C00J(H00K,H00L), C00J(H00E,H00J), C00M(H00O,H00P), C00M(H00Q,H00R), C00O(H00S,
 H00T), C00P(H00U,H00V), C3(H3A,H3B), C7(H7A,H7B)
3.c Aromatic/amide H refined with riding coordinates:
 N007(H007), C00B(H00B), C00C(H00C), C00D(H00D), C00F(H00F), C00G(H00G),
 C00H(H00H)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.703
_oxdiff_exptl_absorpt_empirical_full_min 0.565
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
F001 F 0.6967(7) 0.1804(5) 0.5356(3) 0.0557(12) Uani 1 1 d . . . . .
O002 O 0.9484(6) 0.3820(5) 0.1029(3) 0.0377(11) Uani 1 1 d . . . . .
F003 F 0.7618(7) 0.0145(4) 0.4143(4) 0.0613(14) Uani 1 1 d . . . . .
N004 N 0.5436(7) 0.1858(4) 0.3493(3) 0.0228(9) Uani 1 1 d . . . . .
N005 N 0.9060(7) 0.2666(5) 0.4169(3) 0.0258(10) Uani 1 1 d . . . . .
N006 N 0.7192(7) 0.4755(5) 0.1896(4) 0.0303(11) Uani 1 1 d . . . . .
N007 N 0.8403(9) 0.6042(5) 0.0714(4) 0.0347(12) Uani 1 1 d . . . . .
H007 H 0.9072 0.6298 0.0239 0.042 Uiso 1 1 calc R . . . .
C008 C 0.5447(8) 0.2831(6) 0.2703(4) 0.0212(10) Uani 1 1 d . . . . .
C009 C 0.8951(8) 0.3701(6) 0.3414(4) 0.0226(10) Uani 1 1 d . . . . .
C00A C 0.7200(8) 0.3741(5) 0.2678(4) 0.0221(10) Uani 1 1 d . . . . .
C00B C 0.2346(8) 0.1637(6) 0.2478(5) 0.0278(12) Uani 1 1 d . . . . .
H00B H 0.0993 0.1310 0.2219 0.033 Uiso 1 1 calc R . . . .
C00C C 0.3482(8) 0.2675(6) 0.2069(4) 0.0263(11) Uani 1 1 d . . . . .
H00C H 0.3052 0.3188 0.1482 0.032 Uiso 1 1 calc R . . . .
C00D C 1.0799(8) 0.4639(6) 0.3656(5) 0.0290(12) Uani 1 1 d . . . . .
H00D H 1.1145 0.5442 0.3294 0.035 Uiso 1 1 calc R . . . .
C00E C 0.8510(8) 0.4784(6) 0.1195(4) 0.0265(11) Uani 1 1 d . . . . .
C00F C 1.1991(8) 0.4154(7) 0.4522(5) 0.0351(14) Uani 1 1 d . . . . .
H00F H 1.3293 0.4558 0.4846 0.042 Uiso 1 1 calc R . . . .
C00G C 0.3555(9) 0.1152(6) 0.3345(5) 0.0289(12) Uani 1 1 d . . . . .
H00G H 0.3133 0.0441 0.3766 0.035 Uiso 1 1 calc R . . . .
C00H C 1.0869(9) 0.2930(7) 0.4825(5) 0.0353(14) Uani 1 1 d . . . . .
H00H H 1.1314 0.2389 0.5392 0.042 Uiso 1 1 calc R . . . .
C00I C 0.7064(9) 0.6887(7) 0.1080(5) 0.0356(14) Uani 1 1 d . . . . .
H00A H 0.8049 0.7573 0.1600 0.043 Uiso 0.5 1 calc R . P A 2
H00I H 0.5944 0.6609 0.0465 0.043 Uiso 0.5 1 calc R . P B 1
C00J C 0.4942(11) 0.8761(6) 0.1321(5) 0.0391(15) Uani 1 1 d . . . . .
H00K H 0.3911 0.9257 0.0925 0.047 Uiso 0.5 1 calc R . P C 2
H00L H 0.5966 0.9505 0.1744 0.047 Uiso 0.5 1 calc R . P C 2
H00E H 0.5102 0.9774 0.1612 0.047 Uiso 0.5 1 calc R . P D 1
H00J H 0.3986 0.8662 0.0640 0.047 Uiso 0.5 1 calc R . P D 1
C00K C 0.6227(13) 0.6025(7) 0.1845(6) 0.050(2) Uani 1 1 d . . . . .
H00M H 0.7112 0.6562 0.2488 0.060 Uiso 0.5 1 calc R . P E 1
H00N H 0.5058 0.5553 0.1309 0.060 Uiso 0.5 1 calc R . P F 2
B00L B 0.7273(10) 0.1563(7) 0.4322(5) 0.0318(14) Uani 1 1 d . . . . .
C00M C 0.4044(17) 0.7822(9) 0.2076(7) 0.072(3) Uani 1 1 d . . . . .
H00O H 0.4490 0.8313 0.2795 0.087 Uiso 0.5 1 calc R . P G 1
H00P H 0.2607 0.7789 0.1885 0.087 Uiso 0.5 1 calc R . P G 1
H00Q H 0.3878 0.8473 0.2668 0.087 Uiso 0.5 1 calc R . P H 2
H00R H 0.2716 0.7387 0.1695 0.087 Uiso 0.5 1 calc R . P H 2
C00O C 0.5794(18) 0.7990(12) 0.0574(9) 0.027(2) Uani 0.5 1 d . . P I 2
H00S H 0.6614 0.8688 0.0252 0.032 Uiso 0.5 1 calc R . P I 2
H00T H 0.4732 0.7481 0.0005 0.032 Uiso 0.5 1 calc R . P I 2
C00P C 0.7130(19) 0.8427(12) 0.1069(10) 0.029(2) Uani 0.5 1 d . . P I 1
H00U H 0.7285 0.8733 0.0374 0.035 Uiso 0.5 1 calc R . P I 1
H00V H 0.8228 0.8938 0.1617 0.035 Uiso 0.5 1 calc R . P I 1
C3 C 0.446(2) 0.6343(18) 0.2118(14) 0.031(3) Uani 0.5 1 d . . P J 1
H3A H 0.4469 0.6077 0.2842 0.038 Uiso 0.5 1 calc R . P J 1
H3B H 0.3356 0.5714 0.1643 0.038 Uiso 0.5 1 calc R . P J 1
C7 C 0.505(2) 0.6636(15) 0.2545(11) 0.021(3) Uani 0.5 1 d . . P J 2
H7A H 0.5916 0.7009 0.3231 0.026 Uiso 0.5 1 calc R . P J 2
H7B H 0.4057 0.5867 0.2675 0.026 Uiso 0.5 1 calc R . P J 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C008 N004 B00L 126.1(5) . . ?
C00G N004 C008 107.1(4) . . ?
C00G N004 B00L 126.7(5) . . ?
C009 N005 B00L 124.9(4) . . ?
C00H N005 C009 108.6(5) . . ?
C00H N005 B00L 125.9(5) . . ?
C00A N006 C00K 126.6(5) . . ?
C00E N006 C00A 121.8(4) . . ?
C00E N006 C00K 110.4(4) . . ?
C00E N007 H007 123.9 . . ?
C00E N007 C00I 112.2(4) . . ?
C00I N007 H007 123.9 . . ?
N004 C008 C00C 107.5(4) . . ?
C00A C008 N004 119.7(4) . . ?
C00A C008 C00C 132.8(5) . . ?
N005 C009 C00D 106.9(5) . . ?
C00A C009 N005 120.8(5) . . ?
C00A C009 C00D 132.0(5) . . ?
C008 C00A N006 119.5(5) . . ?
C009 C00A N006 118.7(5) . . ?
C009 C00A C008 121.7(5) . . ?
C00C C00B H00B 126.0 . . ?
C00C C00B C00G 107.9(5) . . ?
C00G C00B H00B 126.0 . . ?
C008 C00C H00C 126.4 . . ?
C00B C00C C008 107.2(5) . . ?
C00B C00C H00C 126.4 . . ?
C009 C00D H00D 126.1 . . ?
C00F C00D C009 107.9(5) . . ?
C00F C00D H00D 126.1 . . ?
O002 C00E N006 125.6(5) . . ?
O002 C00E N007 127.6(5) . . ?
N007 C00E N006 106.7(5) . . ?
C00D C00F H00F 126.5 . . ?
C00D C00F C00H 107.1(5) . . ?
C00H C00F H00F 126.5 . . ?
N004 C00G C00B 110.3(5) . . ?
N004 C00G H00G 124.9 . . ?
C00B C00G H00G 124.9 . . ?
N005 C00H C00F 109.5(5) . . ?
N005 C00H H00H 125.3 . . ?
C00F C00H H00H 125.3 . . ?
N007 C00I H00A 98.0 . . ?
N007 C00I H00I 97.0 . . ?
N007 C00I C00K 105.3(5) . . ?
N007 C00I C00O 133.5(6) . . ?
N007 C00I C00P 126.0(6) . . ?
C00K C00I H00A 98.0 . . ?
C00K C00I H00I 97.0 . . ?
C00K C00I C00O 115.3(6) . . ?
C00O C00I H00A 98.0 . . ?
C00P C00I H00I 97.0 . . ?
C00P C00I C00K 124.2(7) . . ?
H00K C00J H00L 107.5 . . ?
H00E C00J H00J 107.2 . . ?
C00M C00J H00K 108.6 . . ?
C00M C00J H00L 108.6 . . ?
C00M C00J H00E 107.9 . . ?
C00M C00J H00J 107.9 . . ?
C00M C00J C00P 117.7(6) . . ?
C00O C00J H00K 108.6 . . ?
C00O C00J H00L 108.6 . . ?
C00O C00J C00M 114.8(6) . . ?
C00P C00J H00E 107.9 . . ?
C00P C00J H00J 107.9 . . ?
N006 C00K C00I 105.3(5) . . ?
N006 C00K H00M 95.4 . . ?
N006 C00K H00N 94.2 . . ?
N006 C00K C7 131.2(7) . . ?
C00I C00K H00M 95.4 . . ?
C00I C00K H00N 94.2 . . ?
C3 C00K N006 132.9(9) . . ?
C3 C00K C00I 119.0(8) . . ?
C3 C00K H00M 95.4 . . ?
C7 C00K C00I 121.9(7) . . ?
C7 C00K H00N 94.2 . . ?
F001 B00L N004 110.1(5) . . ?
F001 B00L N005 109.5(5) . . ?
F003 B00L F001 109.8(5) . . ?
F003 B00L N004 110.2(5) . . ?
F003 B00L N005 110.8(5) . . ?
N004 B00L N005 106.4(4) . . ?
C00J C00M H00O 107.8 . . ?
C00J C00M H00P 107.8 . . ?
C00J C00M H00Q 107.2 . . ?
C00J C00M H00R 107.2 . . ?
H00O C00M H00P 107.1 . . ?
H00Q C00M H00R 106.8 . . ?
C3 C00M C00J 118.2(8) . . ?
C3 C00M H00O 107.8 . . ?
C3 C00M H00P 107.8 . . ?
C7 C00M C00J 120.6(8) . . ?
C7 C00M H00Q 107.2 . . ?
C7 C00M H00R 107.2 . . ?
C00I C00O H00S 109.0 . . ?
C00I C00O H00T 109.0 . . ?
C00J C00O C00I 113.1(8) . . ?
C00J C00O H00S 109.0 . . ?
C00J C00O H00T 109.0 . . ?
H00S C00O H00T 107.8 . . ?
C00I C00P C00J 104.8(8) . . ?
C00I C00P H00U 110.8 . . ?
C00I C00P H00V 110.8 . . ?
C00J C00P H00U 110.8 . . ?
C00J C00P H00V 110.8 . . ?
H00U C00P H00V 108.9 . . ?
C00K C3 C00M 117.8(12) . . ?
C00K C3 H3A 107.9 . . ?
C00K C3 H3B 107.9 . . ?
C00M C3 H3A 107.9 . . ?
C00M C3 H3B 107.9 . . ?
H3A C3 H3B 107.2 . . ?
C00K C7 C00M 112.0(9) . . ?
C00K C7 H7A 109.2 . . ?
C00K C7 H7B 109.2 . . ?
C00M C7 H7A 109.2 . . ?
C00M C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
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
F001 B00L 1.386(8) . ?
O002 C00E 1.217(7) . ?
F003 B00L 1.376(8) . ?
N004 C008 1.394(6) . ?
N004 C00G 1.350(7) . ?
N004 B00L 1.545(7) . ?
N005 C009 1.398(6) . ?
N005 C00H 1.341(7) . ?
N005 B00L 1.551(8) . ?
N006 C00A 1.411(6) . ?
N006 C00E 1.399(7) . ?
N006 C00K 1.422(7) . ?
N007 H007 0.8600 . ?
N007 C00E 1.353(7) . ?
N007 C00I 1.414(8) . ?
C008 C00A 1.392(7) . ?
C008 C00C 1.419(7) . ?
C009 C00A 1.381(7) . ?
C009 C00D 1.415(7) . ?
C00B H00B 0.9300 . ?
C00B C00C 1.360(8) . ?
C00B C00G 1.382(8) . ?
C00C H00C 0.9300 . ?
C00D H00D 0.9300 . ?
C00D C00F 1.375(8) . ?
C00F H00F 0.9300 . ?
C00F C00H 1.409(9) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00I H00A 0.9800 . ?
C00I H00I 0.9800 . ?
C00I C00K 1.460(8) . ?
C00I C00O 1.521(12) . ?
C00I C00P 1.420(12) . ?
C00J H00K 0.9700 . ?
C00J H00L 0.9700 . ?
C00J H00E 0.9700 . ?
C00J H00J 0.9700 . ?
C00J C00M 1.509(10) . ?
C00J C00O 1.418(12) . ?
C00J C00P 1.671(13) . ?
C00K H00M 0.9800 . ?
C00K H00N 0.9800 . ?
C00K C3 1.398(17) . ?
C00K C7 1.458(16) . ?
C00M H00O 0.9700 . ?
C00M H00P 0.9700 . ?
C00M H00Q 0.9700 . ?
C00M H00R 0.9700 . ?
C00M C3 1.434(17) . ?
C00M C7 1.467(14) . ?
C00O H00S 0.9700 . ?
C00O H00T 0.9700 . ?
C00P H00U 0.9700 . ?
C00P H00V 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
