#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/29/7212902.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_7212902
loop_
_publ_author_name
'Durka, Krzysztof'
'Kamiński, Radosław'
'Luliński, Sergiusz'
'Serwatowski, Janusz'
'Woźniak, Krzysztof'
_publ_section_title
;
 On the nature of the B...N interaction and the conformational flexibility
 of arylboronic azaesters.
;
_journal_issue                   40
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              13126
_journal_page_last               13136
_journal_paper_doi               10.1039/c0cp00030b
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C14 H20 B1 F2 N1 O2'
_chemical_formula_sum            'C14 H20 B F2 N O2'
_chemical_formula_weight         283.12
_chemical_melting_point          ?
_chemical_name_common
'3,5-diflurophenyl tert-butyl boronic azaester'
_chemical_name_systematic
;
6-tert-butyl-2-(3',5'-difluorophenyl)-(N-B)-1,3,6,2-dioxazaborocan
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.551(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6681(2)
_cell_length_b                   21.4324(6)
_cell_length_c                   9.8980(3)
_cell_measurement_reflns_used    9441
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      52.1998
_cell_measurement_theta_min      3.5468
_cell_volume                     1380.75(7)
_computing_cell_refinement       'Bruker APEX2 software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction
;
SAINT intergration software, Bruker AXS
SORTAV, R. H. Blessing, Acta Cryst., 1995, A51, 33-38
;
_computing_structure_refinement
;
SHELXS-97, G. M. Sheldrick, Acta. Cryst., 2008, A64, 112-122
XD2006, A. Volkov et al., 2006
;
_computing_structure_solution
;
SHELXS-97, G. M. Sheldrick, Acta. Cryst., 2008, A64, 112-122
;
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'APEXII CCD camera'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'omega scans'
_diffrn_orient_matrix_type       'X-axis to radiation source'
_diffrn_orient_matrix_UB_11      0.530864E-1
_diffrn_orient_matrix_UB_12      0.433861E-1
_diffrn_orient_matrix_UB_13      -0.499095E-2
_diffrn_orient_matrix_UB_21      -0.933281E-1
_diffrn_orient_matrix_UB_22      0.55535E-2
_diffrn_orient_matrix_UB_23      -0.930111E-1
_diffrn_orient_matrix_UB_31      -0.109894
_diffrn_orient_matrix_UB_32      0.162421E-1
_diffrn_orient_matrix_UB_33      0.451343E-1
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            123017
_diffrn_reflns_reduction_process
;
Scaled and merged with SORTAV
R. H. Blessing, Cryst. Rev., 1987, 1, 3-58
R. H. Blessing, J. Appl. Cryst., 1989, 22, 396-397
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         52.324
_diffrn_reflns_theta_min         2.312
_diffrn_source                   'rotating-anode X-ray source'
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  1.006
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R. H. Blessing, Acta Cryst., 1995, A51, 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unspecified
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         11742
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.04
_refine_ls_R_factor_gt           0.02
_refine_ls_R_Fsqd_factor         0.022
_refine_ls_shift/su_max          0.00001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w2 = 1/[s²(Fo²)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.048
_reflns_number_gt                12353
_reflns_number_total             15927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cp00030b.txt
_cod_data_source_block           1_xd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_diffrn_radiation_probe' value
'X-ray' changed to 'x-ray' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C14 H20 B1 F2 N1 O2'
_cod_database_code               7212902
loop_
_symmetry_equiv_pos_as_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_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
F(1) C(3) Z F(1) C(4) Y
F(2) C(5) Z F(2) C(4) Y
O(1) C(7) Z O(1) B(1) Y
O(2) C(9) Z O(2) B(1) Y
N(1) C(10) Z N(1) C(8) Y
C(1) C(6) Z C(1) C(2) Y
C(2) H(2) Z C(2) C(3) Y
C(11) C(14) Z C(11) C(13) Y
C(6) H(6) Z C(6) C(5) Y
C(5) F(2) Z C(5) C(6) Y
C(4) H(4) Z C(4) C(3) Y
C(10) H(10A) Z C(10) H(10B) Y
C(9) H(9B) Z C(9) H(9A) Y
C(8) H(8B) Z C(8) H(8A) Y
C(3) F(1) Z C(3) C(2) Y
C(7) H(7A) Z C(7) H(7B) Y
C(13) H(13A) Z C(13) H(13C) Y
C(12) H(12B) Z C(12) H(12A) Y
C(14) H(14C) Z C(14) H(14B) Y
B(1) O(1) Z B(1) O(2) Y
H(2) C(2) Z H(2) C(3) Y
H(6) C(6) Z H(6) C(5) Y
H(4) C(4) Z H(4) C(3) Y
H(10A) C(10) Z H(10A) H(10B) Y
H(10B) C(10) Z H(10B) H(10A) Y
H(9A) C(9) Z H(9A) H(9B) Y
H(9B) C(9) Z H(9B) H(9A) Y
H(8A) C(8) Z H(8A) H(8B) Y
H(8B) C(8) Z H(8B) H(8A) Y
H(7A) C(7) Z H(7A) H(7B) Y
H(7B) C(7) Z H(7B) H(7A) Y
H(13A) C(13) Z H(13A) H(13B) Y
H(13B) C(13) Z H(13B) H(13C) Y
H(13C) C(13) Z H(13C) H(13B) Y
H(12A) C(12) Z H(12A) H(12B) Y
H(12B) C(12) Z H(12B) H(12A) Y
H(12C) C(12) Z H(12C) H(12B) Y
H(14A) C(14) Z H(14A) H(14C) Y
H(14B) C(14) Z H(14B) H(14C) Y
H(14C) C(14) Z H(14C) H(14B) Y
loop_
_atom_rho_multipole_atom_label
_atom_rho_multipole_coeff_Pv
_atom_rho_multipole_coeff_P00
_atom_rho_multipole_coeff_P11
_atom_rho_multipole_coeff_P1-1
_atom_rho_multipole_coeff_P10
_atom_rho_multipole_coeff_P20
_atom_rho_multipole_coeff_P21
_atom_rho_multipole_coeff_P2-1
_atom_rho_multipole_coeff_P22
_atom_rho_multipole_coeff_P2-2
_atom_rho_multipole_coeff_P30
_atom_rho_multipole_coeff_P31
_atom_rho_multipole_coeff_P3-1
_atom_rho_multipole_coeff_P32
_atom_rho_multipole_coeff_P3-2
_atom_rho_multipole_coeff_P33
_atom_rho_multipole_coeff_P3-3
_atom_rho_multipole_coeff_P40
_atom_rho_multipole_coeff_P41
_atom_rho_multipole_coeff_P4-1
_atom_rho_multipole_coeff_P42
_atom_rho_multipole_coeff_P4-2
_atom_rho_multipole_coeff_P43
_atom_rho_multipole_coeff_P4-3
_atom_rho_multipole_coeff_P44
_atom_rho_multipole_coeff_P4-4
_atom_rho_multipole_kappa
_atom_rho_multipole_kappa_prime0
_atom_rho_multipole_kappa_prime1
_atom_rho_multipole_kappa_prime2
_atom_rho_multipole_kappa_prime3
_atom_rho_multipole_kappa_prime4
_atom_rho_multipole_radial_slater_n0
_atom_rho_multipole_radial_slater_zeta0
_atom_rho_multipole_radial_slater_n1
_atom_rho_multipole_radial_slater_zeta1
_atom_rho_multipole_radial_slater_n2
_atom_rho_multipole_radial_slater_zeta2
_atom_rho_multipole_radial_slater_n3
_atom_rho_multipole_radial_slater_zeta3
_atom_rho_multipole_radial_slater_n4
_atom_rho_multipole_radial_slater_zeta4
F(1) 7.095(15) 0 -0.079(11) 0.047(10) 0.005(9) -0.100(10) 0.053(11) 0.005(10)
0.006(12) -0.050(12) -0.035(7) 0.033(7) 0.021(6) 0.005(7) -0.020(7) -0.012(8)
0.040(8) -0.018(10) -0.019(9) 0.019(8) -0.020(9) -0.008(9) 0.029(10) 0.001(10)
-0.013(10) 0.011(10) 1 1 1 1 1 1 2 5.1078857142857 2 5.1078857142857 2
5.1078857142857 3 5.1078857142857 4 5.1078857142857
F(2) 7.074(15) 0 0.084(10) -0.015(10) -0.018(8) -0.070(10) -0.027(10) 0.006(10)
-0.044(12) 0.061(12) -0.006(7) -0.034(6) 0.007(6) 0.060(7) 0.043(7) -0.039(8)
0.053(8) 0.020(9) -0.013(8) 0.014(8) -0.017(8) 0.015(8) 0.005(9) -0.006(9)
0.010(10) 0.015(9) 1 1 1 1 1 1 2 5.1078857142857 2 5.1078857142857 2
5.1078857142857 3 5.1078857142857 4 5.1078857142857
O(1) 6.114(18) 0 -0.007(9) -0.000(8) -0.050(8) -0.067(9) 0.054(9) 0.034(8)
0.008(8) -0.011(8) 0.066(7) 0.004(7) -0.034(6) -0.004(7) -0.015(7) 0.038(7)
-0.015(7) 0.028(9) 0.009(9) 0.010(8) 0.024(8) -0.008(8) -0.006(8) 0.000(8)
-0.001(8) 0.018(8) 1 1 1 1 1 1 2 4.466 2 4.466 2 4.466 3 4.466 4 4.466
O(2) 6.106(19) 0 -0.045(9) -0.011(8) -0.045(9) -0.063(9) -0.001(9) 0.045(8)
0.001(8) 0.018(8) 0.052(7) 0.020(7) -0.012(7) 0.050(7) -0.004(7) -0.053(7)
-0.016(7) 0.018(9) 0.016(9) 0.022(8) -0.004(9) -0.000(9) -0.014(9) -0.011(8)
-0.011(8) -0.008(8) 1 1 1 1 1 1 2 4.466 2 4.466 2 4.466 3 4.466 4 4.466
N(1) 5.07(2) 0 0.053(9) -0.021(8) -0.019(8) -0.043(8) -0.020(8) 0.017(8)
0.047(8) -0.056(8) 0.135(8) -0.013(7) -0.006(7) 0.011(7) -0.022(8) 0.024(7)
-0.112(7) 0.026(10) -0.018(9) -0.002(9) -0.028(9) 0.028(9) -0.005(9) 0.029(9)
-0.006(9) 0.010(9) 1 1 1 1 1 1 2 3.83936 2 3.83936 2 3.83936 3 3.83936 4
3.83936
C(1) 4.10(4) 0 -0.008(12) -0.015(13) -0.012(12) 0.097(11) -0.002(10) 0.015(11)
-0.173(11) -0.043(10) 0.189(12) -0.010(11) -0.013(12) 0.147(12) -0.002(11)
0.018(11) -0.003(11) 0.028(16) -0.031(13) 0.010(15) -0.036(15) -0.018(14)
0.001(14) 0.035(14) 0.017(13) 0.002(13) 1 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762
3 3.1762 4 3.1762
C(2) 4.02(4) 0 -0.016(13) -0.024(14) -0.000(15) 0.081(12) -0.027(11) 0.021(11)
-0.152(11) 0.056(11) 0.194(13) -0.022(12) -0.041(12) 0.105(12) -0.013(12)
-0.005(12) -0.016(12) 0.041(16) -0.044(14) 0.032(16) -0.002(16) 0.012(15)
-0.002(14) 0.005(15) 0.010(14) -0.019(14) 1 1 1 1 1 1 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C(11) 4.02(3) 0 0.037(12) -0.011(12) -0.017(12) 0.007(11) -0.065(11) -0.050(11)
-0.013(11) -0.075(10) 0.190(12) -0.026(12) 0.010(12) 0.002(12) -0.003(12)
0.013(12) -0.164(12) -0.005(16) -0.006(15) -0.081(16) 0.007(16) 0.005(15)
-0.006(15) 0.076(15) 0.004(15) 0.025(15) 1 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762
3 3.1762 4 3.1762
C(6) 4.07(4) 0 0.001(12) -0.018(13) -0.015(15) 0.074(12) 0.031(11) 0.005(12)
-0.137(11) -0.042(10) 0.218(13) 0.015(12) -0.018(13) 0.104(12) 0.015(11)
0.019(11) -0.014(11) 0.012(16) -0.019(15) 0.022(17) -0.037(16) -0.031(15)
0.012(14) -0.019(14) 0.014(14) 0.024(14) 1 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762
3 3.1762 4 3.1762
C(5) 4.03(4) 0 0.008(12) 0.023(14) -0.134(12) -0.018(11) 0.003(10) -0.013(11)
-0.184(12) -0.076(11) 0.293(13) 0.026(11) -0.022(12) 0.110(13) 0.034(12)
0.008(12) -0.014(12) 0.088(17) 0.039(14) 0.033(17) -0.046(15) -0.031(15)
-0.004(15) -0.027(15) 0.023(15) 0.019(15) 1 1 1 1 1 1 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C(4) 4.16(4) 0 0.023(13) 0.001(15) 0.002(15) 0.084(13) -0.062(11) 0.008(13)
-0.136(12) -0.006(12) 0.233(14) 0.005(12) 0.025(14) 0.132(13) 0.030(12)
0.010(12) 0.021(12) -0.006(17) -0.004(15) -0.003(18) 0.002(17) -0.001(17)
0.022(15) 0.011(16) 0.065(15) 0.020(15) 1 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762
3 3.1762 4 3.1762
C(10) 4.22(4) 0 0.039(13) 0.039(15) 0.029(16) 0.018(13) -0.013(12) -0.028(12)
-0.094(11) -0.075(12) 0.245(13) -0.007(13) -0.009(14) -0.011(12) 0.010(13)
-0.007(12) -0.198(12) 0.052(16) -0.013(16) 0.009(16) -0.001(16) -0.014(17)
0.035(15) 0.109(15) -0.030(15) 0.026(15) 1 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762
3 3.1762 4 3.1762
C(9) 4.07(5) 0 -0.076(14) 0.012(15) 0.069(15) 0.032(13) 0.009(12) -0.022(12)
-0.029(12) 0.001(13) 0.239(13) -0.038(13) -0.003(14) -0.028(13) 0.054(13)
0.019(14) -0.208(13) 0.046(17) -0.031(16) -0.028(16) -0.008(17) 0.040(17)
0.025(16) 0.078(16) -0.011(16) -0.027(17) 1 1 1 1 1 1 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C(8) 4.21(4) 0 -0.072(13) 0.047(15) 0.032(15) 0.028(13) 0.020(12) 0.003(12)
-0.077(11) 0.080(11) 0.246(13) -0.001(13) 0.011(14) 0.005(12) -0.014(12)
0.023(12) -0.188(12) 0.032(16) -0.020(16) -0.034(16) 0.014(17) 0.015(16)
-0.018(15) 0.055(15) -0.010(15) -0.029(15) 1 1 1 1 1 1 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C(3) 4.05(3) 0 0.001(12) 0.010(14) -0.122(13) -0.026(12) -0.047(11) 0.000(12)
-0.203(12) 0.020(11) 0.319(14) -0.009(12) 0.007(12) 0.150(13) -0.016(12)
-0.001(12) 0.000(12) 0.072(17) -0.014(15) 0.008(17) -0.062(16) -0.010(15)
-0.012(15) -0.003(15) 0.013(14) -0.020(14) 1 1 1 1 1 1 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C(7) 3.97(5) 0 0.046(13) 0.068(16) -0.018(15) 0.046(13) -0.003(12) -0.027(12)
-0.006(12) -0.017(13) 0.244(13) 0.026(13) 0.011(14) -0.039(13) -0.029(13)
-0.006(14) -0.208(13) 0.071(17) -0.021(16) -0.041(16) 0.003(16) 0.010(17)
0.018(16) 0.089(16) 0.005(17) -0.005(16) 1 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762
3 3.1762 4 3.1762
C(13) 4.34(6) 0 -0.056(18) -0.046(18) 0.014(18) 0.072(15) 0.002(14) 0.017(15)
0.025(15) 0.053(14) 0.207(15) 0.033(15) 0.028(16) -0.025(15) 0.029(15)
0.023(15) -0.219(14) 0.057(18) 0.034(18) 0.035(18) -0.007(19) 0.019(19)
0.045(18) 0.066(17) 0.011(17) -0.011(17) 1 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762
3 3.1762 4 3.1762
C(12) 4.20(6) 0 -0.031(17) 0.026(19) -0.061(18) -0.058(16) 0.003(14) -0.017(15)
0.008(14) 0.020(14) 0.212(15) 0.002(16) -0.012(17) 0.041(15) 0.001(14)
0.011(15) -0.173(13) 0.012(18) -0.005(18) 0.013(18) -0.009(19) -0.044(19)
-0.004(18) 0.032(16) -0.011(17) -0.023(17) 1 1 1 1 1 1 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C(14) 4.26(6) 0 0.051(18) 0.016(18) -0.038(19) -0.052(16) 0.015(14) -0.030(15)
-0.028(15) 0.017(14) 0.204(15) -0.094(16) -0.032(17) -0.000(15) 0.004(15)
0.027(15) -0.200(14) 0.024(19) -0.029(18) -0.004(19) -0.00(2) 0.053(19)
0.002(18) 0.065(17) -0.002(17) -0.066(18) 1 1 1 1 1 1 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
B(1) 3.05(5) 0 -0.034(15) 0.025(16) 0.016(15) 0.066(14) 0.055(13) -0.064(13)
-0.005(13) 0.096(14) 0.341(19) -0.025(16) 0.033(16) 0.072(16) -0.120(17)
0.022(16) -0.224(17) 0.12(2) -0.01(2) -0.01(2) -0.08(2) -0.02(2) 0.03(2)
0.13(2) 0.04(2) 0.00(2) 1 1 1 1 1 1 2 2.5246 2 2.5246 2 2.5246 3 2.5246 4
2.5246
H(2) 0.87(2) 0 -0.024(15) -0.013(14) 0.168(14) 0.07(2) -0.019(18) -0.001(18)
-0.018(19) -0.024(18) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0
2 1 2 2 2 3 2 4 2
H(6) 0.91(2) 0 -0.009(15) -0.024(13) 0.161(15) 0.07(2) 0.006(19) 0.016(18)
-0.014(18) -0.012(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0
2 1 2 2 2 3 2 4 2
H(4) 0.86(2) 0 0.022(14) -0.025(15) 0.136(15) 0.06(2) 0.000(18) 0.003(18)
-0.020(18) 0.006(19) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0
2 1 2 2 2 3 2 4 2
H(10A) 0.89(2) 0 0.025(14) -0.014(15) 0.147(15) 0.05(2) 0.006(19) 0.021(19)
0.010(18) -0.014(19) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0
2 1 2 2 2 3 2 4 2
H(10B) 0.87(2) 0 0.046(14) -0.015(15) 0.103(15) 0.02(2) 0.049(19) 0.00(2)
-0.020(18) 0.015(18) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0
2 1 2 2 2 3 2 4 2
H(9A) 0.94(2) 0 0.032(16) -0.032(15) 0.145(17) 0.05(2) 0.05(2) -0.01(2)
0.028(19) -0.004(19) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0
2 1 2 2 2 3 2 4 2
H(9B) 0.90(2) 0 -0.009(16) -0.001(16) 0.121(15) 0.00(2) -0.001(19) 0.01(2)
-0.00(2) 0.02(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1
2 2 2 3 2 4 2
H(8A) 0.86(2) 0 0.007(14) 0.029(15) 0.151(15) 0.03(2) 0.010(19) 0.004(19)
-0.037(18) -0.016(18) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0
2 1 2 2 2 3 2 4 2
H(8B) 0.85(2) 0 -0.032(14) 0.000(15) 0.125(15) 0.05(2) -0.053(19) 0.005(19)
-0.009(18) 0.002(19) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0
2 1 2 2 2 3 2 4 2
H(7A) 0.91(2) 0 -0.051(15) -0.046(16) 0.138(15) 0.09(2) -0.011(19) -0.03(2)
-0.011(19) 0.07(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2
1 2 2 2 3 2 4 2
H(7B) 0.96(2) 0 0.001(15) -0.031(16) 0.125(17) 0.03(2) -0.00(2) -0.02(2)
0.066(19) 0.032(19) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2
1 2 2 2 3 2 4 2
H(13A) 0.78(2) 0 0.016(16) 0.033(18) 0.079(17) -0.01(2) 0.03(2) 0.07(2)
-0.04(2) 0.01(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1
2 2 2 3 2 4 2
H(13B) 0.81(3) 0 0.056(18) 0.025(18) 0.072(18) -0.03(2) -0.03(2) 0.04(2)
-0.01(2) 0.03(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1
2 2 2 3 2 4 2
H(13C) 0.93(3) 0 -0.010(18) -0.029(18) 0.120(18) 0.05(2) 0.03(2) -0.02(2)
-0.04(2) -0.06(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1
2 2 2 3 2 4 2
H(12A) 0.90(3) 0 -0.001(17) 0.034(18) 0.053(19) -0.00(2) -0.02(2) 0.04(2)
-0.04(2) 0.01(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1
2 2 2 3 2 4 2
H(12B) 0.98(3) 0 -0.033(17) -0.040(19) 0.138(19) 0.08(3) -0.00(2) -0.01(2)
-0.01(2) -0.03(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1
2 2 2 3 2 4 2
H(12C) 0.90(3) 0 0.056(18) -0.056(18) 0.072(19) 0.01(2) 0.05(2) -0.03(2)
-0.00(2) 0.01(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1
2 2 2 3 2 4 2
H(14A) 0.93(3) 0 0.013(17) 0.071(19) 0.084(19) 0.07(3) 0.07(2) 0.03(2) 0.02(2)
0.02(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2
4 2
H(14B) 0.76(2) 0 -0.014(16) 0.010(18) 0.077(16) -0.07(2) -0.06(2) -0.01(2)
0.02(2) 0.03(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2
2 2 3 2 4 2
H(14C) 0.96(3) 0 -0.027(18) 0.034(18) 0.101(18) 0.07(2) -0.03(2) 0.05(2)
-0.04(2) 0.05(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1
2 2 2 3 2 4 2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_U_iso_or_equiv
F(1) 1.04041(5) 0.04699(2) 0.32477(5) 1 4 0.024
F(2) 0.44081(6) 0.07373(2) 0.49316(3) 1 4 0.022
O(1) 0.67914(4) 0.211818(14) 0.01660(3) 1 4 0.015
O(2) 0.38748(4) 0.238008(13) 0.12301(2) 1 4 0.016
N(1) 0.33087(3) 0.173860(10) -0.087736(19) 1 4 0.010
C(1) 0.58181(3) 0.138590(10) 0.18703(2) 1 4 0.011
C(2) 0.77756(3) 0.111876(11) 0.20271(2) 1 4 0.013
C(11) 0.28442(3) 0.106515(11) -0.13843(2) 1 4 0.013
C(6) 0.46771(3) 0.124612(11) 0.28657(2) 1 4 0.012
C(5) 0.54958(4) 0.085248(11) 0.39563(2) 1 4 0.014
C(4) 0.74184(4) 0.057818(12) 0.41262(2) 1 4 0.015
C(10) 0.14122(3) 0.207241(13) -0.06994(2) 1 4 0.014
C(9) 0.22019(4) 0.261884(13) 0.02383(3) 1 4 0.016
C(8) 0.42660(4) 0.209994(13) -0.18855(2) 1 4 0.014
C(3) 0.85130(3) 0.072565(11) 0.31307(3) 1 4 0.014
C(7) 0.60617(4) 0.247390(13) -0.10390(3) 1 4 0.016
C(13) 0.48578(5) 0.072365(15) -0.14033(3) 1 4 0.019
C(12) 0.14474(5) 0.107161(16) -0.28380(3) 1 4 0.019
C(14) 0.17393(5) 0.070695(16) -0.04181(3) 1 4 0.020
B(1) 0.50549(3) 0.190623(11) 0.06928(2) 1 4 0.011
H(2) 0.876417 0.122364 0.132149 1 4 0.031
H(6) 0.317945 0.145094 0.282146 1 4 0.030
H(4) 0.800897 0.026171 0.497212 1 4 0.033
H(10A) 0.051475 0.176938 -0.016868 1 4 0.032
H(10B) 0.047203 0.219949 -0.170837 1 4 0.031
H(9A) 0.263267 0.30112 -0.034298 1 4 0.034
H(9B) 0.103445 0.278778 0.07702 1 4 0.038
H(8A) 0.311312 0.239449 -0.253974 1 4 0.030
H(8B) 0.486835 0.176268 -0.252325 1 4 0.032
H(7A) 0.729604 0.254073 -0.159141 1 4 0.038
H(7B) 0.55841 0.293745 -0.077571 1 4 0.035
H(13A) 0.583076 0.071386 -0.040362 1 4 0.036
H(13B) 0.575433 0.091551 -0.206232 1 4 0.041
H(13C) 0.456106 0.025678 -0.173771 1 4 0.044
H(12A) 0.006348 0.131485 -0.284264 1 4 0.041
H(12B) 0.105705 0.060807 -0.316234 1 4 0.047
H(12C) 0.220444 0.126983 -0.357134 1 4 0.041
H(14A) 0.020279 0.085897 -0.051866 1 4 0.041
H(14B) 0.249483 0.0754 0.063459 1 4 0.035
H(14C) 0.171692 0.023132 -0.071089 1 4 0.043
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(7) O(1) B(1) 108.63(2) 1_555 1_555 1_555 yes
C(9) O(2) B(1) 114.03(2) 1_555 1_555 1_555 yes
C(2) C(1) C(6) 117.980(18) 1_555 1_555 1_555 yes
C(2) C(1) B(1) 120.126(17) 1_555 1_555 1_555 yes
C(6) C(1) B(1) 121.413(18) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 119.92(2) 1_555 1_555 1_555 yes
C(1) C(2) H(2) 121.742 1_555 1_555 1_555 yes
C(3) C(2) H(2) 118.306 1_555 1_555 1_555 yes
C(13) C(11) C(12) 110.34(2) 1_555 1_555 1_555 yes
C(13) C(11) C(14) 108.02(2) 1_555 1_555 1_555 yes
C(12) C(11) C(14) 108.25(2) 1_555 1_555 1_555 yes
C(1) C(6) C(5) 119.71(2) 1_555 1_555 1_555 yes
C(1) C(6) H(6) 121.435 1_555 1_555 1_555 yes
C(5) C(6) H(6) 118.824 1_555 1_555 1_555 yes
F(2) C(5) C(6) 119.12(3) 1_555 1_555 1_555 yes
F(2) C(5) C(4) 117.50(3) 1_555 1_555 1_555 yes
C(6) C(5) C(4) 123.36(2) 1_555 1_555 1_555 yes
C(5) C(4) C(3) 115.68(2) 1_555 1_555 1_555 yes
C(5) C(4) H(4) 122.03 1_555 1_555 1_555 yes
C(3) C(4) H(4) 122.27 1_555 1_555 1_555 yes
C(9) C(10) H(10A) 108.59 1_555 1_555 1_555 yes
C(9) C(10) H(10B) 114.91 1_555 1_555 1_555 yes
H(10A) C(10) H(10B) 108.82 1_555 1_555 1_555 yes
O(2) C(9) C(10) 105.22(2) 1_555 1_555 1_555 yes
O(2) C(9) H(9A) 112.76 1_555 1_555 1_555 yes
O(2) C(9) H(9B) 108.86 1_555 1_555 1_555 yes
C(10) C(9) H(9A) 111.62 1_555 1_555 1_555 yes
C(10) C(9) H(9B) 111.23 1_555 1_555 1_555 yes
H(9A) C(9) H(9B) 107.18 1_555 1_555 1_555 yes
C(7) C(8) H(8A) 112.84 1_555 1_555 1_555 yes
C(7) C(8) H(8B) 108.71 1_555 1_555 1_555 yes
H(8A) C(8) H(8B) 109.87 1_555 1_555 1_555 yes
F(1) C(3) C(2) 118.56(3) 1_555 1_555 1_555 yes
F(1) C(3) C(4) 118.10(3) 1_555 1_555 1_555 yes
C(2) C(3) C(4) 123.34(2) 1_555 1_555 1_555 yes
O(1) C(7) C(8) 105.37(2) 1_555 1_555 1_555 yes
O(1) C(7) H(7A) 109.59 1_555 1_555 1_555 yes
O(1) C(7) H(7B) 110.79 1_555 1_555 1_555 yes
C(8) C(7) H(7A) 112.32 1_555 1_555 1_555 yes
C(8) C(7) H(7B) 111.90 1_555 1_555 1_555 yes
H(7A) C(7) H(7B) 106.91 1_555 1_555 1_555 yes
C(11) C(13) H(13A) 111.00 1_555 1_555 1_555 yes
C(11) C(13) H(13B) 115.81 1_555 1_555 1_555 yes
C(11) C(13) H(13C) 110.51 1_555 1_555 1_555 yes
H(13A) C(13) H(13B) 105.66 1_555 1_555 1_555 yes
H(13A) C(13) H(13C) 107.95 1_555 1_555 1_555 yes
H(13B) C(13) H(13C) 105.46 1_555 1_555 1_555 yes
C(11) C(12) H(12A) 111.05 1_555 1_555 1_555 yes
C(11) C(12) H(12B) 109.56 1_555 1_555 1_555 yes
C(11) C(12) H(12C) 111.32 1_555 1_555 1_555 yes
H(12A) C(12) H(12B) 107.70 1_555 1_555 1_555 yes
H(12A) C(12) H(12C) 110.14 1_555 1_555 1_555 yes
H(12B) C(12) H(12C) 106.91 1_555 1_555 1_555 yes
C(11) C(14) H(14A) 111.92 1_555 1_555 1_555 yes
C(11) C(14) H(14B) 112.06 1_555 1_555 1_555 yes
C(11) C(14) H(14C) 106.93 1_555 1_555 1_555 yes
H(14A) C(14) H(14B) 107.87 1_555 1_555 1_555 yes
H(14A) C(14) H(14C) 108.34 1_555 1_555 1_555 yes
H(14B) C(14) H(14C) 109.65 1_555 1_555 1_555 yes
O(1) B(1) O(2) 116.92(2) 1_555 1_555 1_555 yes
O(1) B(1) C(1) 109.072(18) 1_555 1_555 1_555 yes
O(2) B(1) C(1) 109.227(18) 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F(1) C(3) 1.3567(4) 1_555 1_555 yes
F(2) C(5) 1.3502(4) 1_555 1_555 yes
O(1) C(7) 1.4101(3) 1_555 1_555 yes
O(1) B(1) 1.4428(3) 1_555 1_555 yes
O(2) C(9) 1.4121(3) 1_555 1_555 yes
O(2) B(1) 1.4544(3) 1_555 1_555 yes
C(1) C(2) 1.4027(3) 1_555 1_555 yes
C(1) C(6) 1.4018(3) 1_555 1_555 yes
C(1) B(1) 1.6134(3) 1_555 1_555 yes
C(2) C(3) 1.3826(3) 1_555 1_555 yes
C(2) H(2) 1.0830 1_555 1_555 yes
C(11) C(13) 1.5329(3) 1_555 1_555 yes
C(11) C(12) 1.5348(3) 1_555 1_555 yes
C(11) C(14) 1.5339(4) 1_555 1_555 yes
C(6) C(5) 1.3853(3) 1_555 1_555 yes
C(6) H(6) 1.0830 1_555 1_555 yes
C(5) C(4) 1.3870(3) 1_555 1_555 yes
C(4) C(3) 1.3842(3) 1_555 1_555 yes
C(4) H(4) 1.0830 1_555 1_555 yes
C(10) C(9) 1.5159(4) 1_555 1_555 yes
C(10) H(10A) 1.0920 1_555 1_555 yes
C(10) H(10B) 1.0920 1_555 1_555 yes
C(9) H(9A) 1.0920 1_555 1_555 yes
C(9) H(9B) 1.0920 1_555 1_555 yes
C(8) C(7) 1.5304(4) 1_555 1_555 yes
C(8) H(8A) 1.0920 1_555 1_555 yes
C(8) H(8B) 1.0920 1_555 1_555 yes
C(7) H(7A) 1.0920 1_555 1_555 yes
C(7) H(7B) 1.0920 1_555 1_555 yes
C(13) H(13A) 1.0590 1_555 1_555 yes
C(13) H(13B) 1.0590 1_555 1_555 yes
C(13) H(13C) 1.0590 1_555 1_555 yes
C(12) H(12A) 1.0590 1_555 1_555 yes
C(12) H(12B) 1.0590 1_555 1_555 yes
C(12) H(12C) 1.0590 1_555 1_555 yes
C(14) H(14A) 1.0590 1_555 1_555 yes
C(14) H(14B) 1.0590 1_555 1_555 yes
C(14) H(14C) 1.0590 1_555 1_555 yes
