# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20190408chenyimin-1-3
_database_code_depnum_ccdc_archive 'CCDC 1997335'
loop_
_audit_author_name
_audit_author_address
'Mengchao Cui'
;College of Chemistry, Beijing Normal University
China
;
_audit_update_record             
;
2020-04-16 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;
_audit_creation_date             2019-04-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        2c
_chemical_formula_moiety         'C22 H20 B F2 N3 O'
_chemical_formula_sum            'C22 H20 B F2 N3 O'
_chemical_formula_weight         391.22
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9478(6)
_cell_length_b                   8.3539(5)
_cell_length_c                   14.6488(10)
_cell_angle_alpha                74.878(6)
_cell_angle_beta                 76.982(6)
_cell_angle_gamma                83.501(6)
_cell_volume                     913.27(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2094
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      75.4040
_cell_measurement_theta_min      5.4810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6123
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.965
_diffrn_reflns_theta_min         5.495
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  -4.00   1.00    2.67    --  -40.81 125.00 -30.00   61
  2  ω    -64.00  33.00   1.00    2.67    --  -40.81  38.00 -90.00   97
  3  ω   -113.00 -20.00   1.00    2.67    --  -40.81 -44.00 101.00   93
  4  ω      5.00  55.00   1.00    2.67    --   40.81 -99.00 -30.00   50
  5  ω     55.00  97.00   1.00    2.67    --   40.81-125.00-180.00   42
  6  ω    120.00 167.00   1.00   10.67    --  110.27 125.00-150.00   47
  7  ω     54.00 135.00   1.00   10.67    --  110.27 -45.00 120.00   81
  8  ω     56.00  81.00   1.00   10.67    --  110.27 -30.00-180.00   25
  9  ω     60.00 105.00   1.00   10.67    --  110.27 -95.00 -30.00   45
 10  ω    102.00 137.00   1.00   10.67    --  110.27 -30.00  30.00   35
 11  ω     68.00  94.00   1.00   10.67    --  110.27 -30.00  30.00   26
 12  ω     74.00 178.00   1.00   10.67    --  110.27  15.00 120.00  104
 13  ω     59.00 108.00   1.00   10.67    --  110.27 -95.00-120.00   49
 14  ω     29.00 108.00   1.00   10.67    --  110.27 -95.00  30.00   79
 15  ω     94.00 126.00   1.00   10.67    --  110.27 125.00 120.00   32
 16  ω     60.00 132.00   1.00   10.67    --  110.27 -45.00-150.00   72
 17  ω     98.00 178.00   1.00   10.67    --  110.27  77.00-180.00   80
 18  ω     36.00 106.00   1.00   10.67    --  110.27 -95.00 150.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1384417000
_diffrn_orient_matrix_UB_12      0.0214511000
_diffrn_orient_matrix_UB_13      -0.0615379000
_diffrn_orient_matrix_UB_21      -0.0323925000
_diffrn_orient_matrix_UB_22      0.1839474000
_diffrn_orient_matrix_UB_23      0.0032770000
_diffrn_orient_matrix_UB_31      0.1396374000
_diffrn_orient_matrix_UB_32      0.0481364000
_diffrn_orient_matrix_UB_33      -0.0926595000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2860
_reflns_number_total             3674
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.79
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3674
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.027
_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)+(0.0675P)²+0.0497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1332
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q)
2.b Idealised Me refined as rotating group:
 C00R(H00C,H00H,H00I), C00S(H00R,H00S,H00T)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.49980(15) 0.77996(13) 0.15810(7) 0.0346(3) Uani 1 1 d . . . . .
F002 F 0.74072(14) 0.68746(12) 0.21885(8) 0.0354(3) Uani 1 1 d . . . . .
O003 O 0.47185(17) 0.66538(14) 0.32256(8) 0.0311(3) Uani 1 1 d . . . . .
N004 N 0.42389(18) 0.86606(17) 0.41122(10) 0.0260(3) Uani 1 1 d . . . . .
N005 N 0.59298(17) 0.94300(16) 0.25113(9) 0.0220(3) Uani 1 1 d . . . . .
N006 N -0.2678(2) -0.3027(2) 0.83928(11) 0.0375(4) Uani 1 1 d . . . . .
C007 C 0.6851(2) 1.06371(18) 0.17793(11) 0.0229(3) Uani 1 1 d . . . . .
C008 C 0.5199(2) 0.97550(19) 0.33767(11) 0.0231(3) Uani 1 1 d . . . . .
C009 C 0.0323(2) 0.0675(2) 0.63513(11) 0.0246(3) Uani 1 1 d . . . . .
C00A C 0.5414(2) 1.1298(2) 0.35660(11) 0.0262(3) Uani 1 1 d . . . . .
H00A H 0.4941 1.1489 0.4172 0.031 Uiso 1 1 calc R . . . .
C00B C 0.7590(2) 1.0342(2) 0.08663(12) 0.0277(3) Uani 1 1 d . . . . .
H00B H 0.7487 0.9322 0.0746 0.033 Uiso 1 1 calc R . . . .
C00C C 0.4028(2) 0.7195(2) 0.40033(12) 0.0255(3) Uani 1 1 d . . . . .
C00D C 0.1608(2) 0.3458(2) 0.56111(12) 0.0275(3) Uani 1 1 d . . . . .
H00D H 0.1085 0.3854 0.6151 0.033 Uiso 1 1 calc R . . . .
C00E C 0.2649(2) 0.4532(2) 0.48118(12) 0.0264(3) Uani 1 1 d . . . . .
H00E H 0.3134 0.4132 0.4269 0.032 Uiso 1 1 calc R . . . .
C00F C 0.0235(2) -0.0888(2) 0.61850(11) 0.0268(3) Uani 1 1 d . . . . .
H00F H 0.0856 -0.1110 0.5608 0.032 Uiso 1 1 calc R . . . .
C00G C 0.1358(2) 0.1890(2) 0.56086(12) 0.0267(3) Uani 1 1 d . . . . .
H00G H 0.1923 0.1543 0.5059 0.032 Uiso 1 1 calc R . . . .
C00H C 0.7037(2) 1.21943(19) 0.19493(12) 0.0244(3) Uani 1 1 d . . . . .
C00I C -0.1688(2) -0.1834(2) 0.77327(11) 0.0262(3) Uani 1 1 d . . . . .
C00J C 0.7954(2) 1.3415(2) 0.12021(12) 0.0289(4) Uani 1 1 d . . . . .
H00J H 0.8083 1.4437 0.1312 0.035 Uiso 1 1 calc R . . . .
C00K C -0.0738(2) -0.2111(2) 0.68446(12) 0.0285(3) Uani 1 1 d . . . . .
H00K H -0.0768 -0.3128 0.6703 0.034 Uiso 1 1 calc R . . . .
C00L C -0.1596(2) -0.0263(2) 0.79121(12) 0.0289(4) Uani 1 1 d . . . . .
H00L H -0.2199 -0.0043 0.8493 0.035 Uiso 1 1 calc R . . . .
C00M C -0.0623(2) 0.0949(2) 0.72370(12) 0.0288(4) Uani 1 1 d . . . . .
H00M H -0.0594 0.1972 0.7372 0.035 Uiso 1 1 calc R . . . .
C00N C 0.2972(2) 0.6090(2) 0.47970(12) 0.0283(3) Uani 1 1 d . . . . .
H00N H 0.2476 0.6483 0.5341 0.034 Uiso 1 1 calc R . . . .
C00O C 0.6300(2) 1.24895(19) 0.28713(12) 0.0264(3) Uani 1 1 d . . . . .
H00O H 0.6425 1.3499 0.2998 0.032 Uiso 1 1 calc R . . . .
C00P C 0.8463(2) 1.1561(2) 0.01524(12) 0.0310(4) Uani 1 1 d . . . . .
H00P H 0.8935 1.1359 -0.0451 0.037 Uiso 1 1 calc R . . . .
C00Q C 0.8656(2) 1.3105(2) 0.03161(12) 0.0311(4) Uani 1 1 d . . . . .
H00Q H 0.9256 1.3914 -0.0174 0.037 Uiso 1 1 calc R . . . .
C00R C -0.2738(3) -0.4623(2) 0.81945(13) 0.0398(5) Uani 1 1 d . . . . .
H00C H -0.3140 -0.4469 0.7605 0.060 Uiso 1 1 calc GR . . . .
H00H H -0.3513 -0.5296 0.8716 0.060 Uiso 1 1 calc GR . . . .
H00I H -0.1601 -0.5165 0.8131 0.060 Uiso 1 1 calc GR . . . .
C00S C -0.3434(3) -0.2816(2) 0.93557(12) 0.0357(4) Uani 1 1 d . . . . .
H00R H -0.2532 -0.2709 0.9671 0.053 Uiso 1 1 calc GR . . . .
H00S H -0.4075 -0.3764 0.9722 0.053 Uiso 1 1 calc GR . . . .
H00T H -0.4197 -0.1834 0.9311 0.053 Uiso 1 1 calc GR . . . .
B00T B 0.5770(3) 0.7647(2) 0.23552(13) 0.0254(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 B00T 1.378(2) . ?
F002 B00T 1.385(2) . ?
O003 C00C 1.317(2) . ?
O003 B00T 1.462(2) . ?
N004 C008 1.361(2) . ?
N004 C00C 1.309(2) . ?
N005 C007 1.397(2) . ?
N005 C008 1.353(2) . ?
N005 B00T 1.587(2) . ?
N006 C00I 1.371(2) . ?
N006 C00R 1.445(2) . ?
N006 C00S 1.452(2) . ?
C007 C00B 1.407(2) . ?
C007 C00H 1.416(2) . ?
C008 C00A 1.423(2) . ?
C009 C00F 1.402(2) . ?
C009 C00G 1.449(2) . ?
C009 C00M 1.406(2) . ?
C00A H00A 0.9300 . ?
C00A C00O 1.352(2) . ?
C00B H00B 0.9300 . ?
C00B C00P 1.375(2) . ?
C00C C00N 1.444(2) . ?
C00D H00D 0.9300 . ?
C00D C00E 1.430(2) . ?
C00D C00G 1.348(2) . ?
C00E H00E 0.9300 . ?
C00E C00N 1.348(2) . ?
C00F H00F 0.9300 . ?
C00F C00K 1.379(2) . ?
C00G H00G 0.9300 . ?
C00H C00J 1.413(2) . ?
C00H C00O 1.419(2) . ?
C00I C00K 1.411(2) . ?
C00I C00L 1.417(2) . ?
C00J H00J 0.9300 . ?
C00J C00Q 1.371(2) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00L C00M 1.383(2) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.402(2) . ?
C00Q H00Q 0.9300 . ?
C00R H00C 0.9600 . ?
C00R H00H 0.9600 . ?
C00R H00I 0.9600 . ?
C00S H00R 0.9600 . ?
C00S H00S 0.9600 . ?
C00S H00T 0.9600 . ?

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
C00C O003 B00T 123.97(13) . . ?
C00C N004 C008 119.56(14) . . ?
C007 N005 B00T 120.87(12) . . ?
C008 N005 C007 120.09(13) . . ?
C008 N005 B00T 119.02(13) . . ?
C00I N006 C00R 120.01(15) . . ?
C00I N006 C00S 120.49(15) . . ?
C00R N006 C00S 118.69(15) . . ?
N005 C007 C00B 121.14(13) . . ?
N005 C007 C00H 119.86(14) . . ?
C00B C007 C00H 119.00(14) . . ?
N004 C008 C00A 115.99(14) . . ?
N005 C008 N004 123.36(14) . . ?
N005 C008 C00A 120.65(14) . . ?
C00F C009 C00G 118.51(14) . . ?
C00F C009 C00M 116.80(14) . . ?
C00M C009 C00G 124.69(14) . . ?
C008 C00A H00A 119.7 . . ?
C00O C00A C008 120.51(15) . . ?
C00O C00A H00A 119.7 . . ?
C007 C00B H00B 120.0 . . ?
C00P C00B C007 120.01(15) . . ?
C00P C00B H00B 120.0 . . ?
O003 C00C C00N 117.75(14) . . ?
N004 C00C O003 124.74(15) . . ?
N004 C00C C00N 117.51(14) . . ?
C00E C00D H00D 118.9 . . ?
C00G C00D H00D 118.9 . . ?
C00G C00D C00E 122.23(16) . . ?
C00D C00E H00E 118.0 . . ?
C00N C00E C00D 124.05(16) . . ?
C00N C00E H00E 118.0 . . ?
C009 C00F H00F 118.8 . . ?
C00K C00F C009 122.48(15) . . ?
C00K C00F H00F 118.8 . . ?
C009 C00G H00G 115.8 . . ?
C00D C00G C009 128.45(15) . . ?
C00D C00G H00G 115.8 . . ?
C007 C00H C00O 119.02(14) . . ?
C00J C00H C007 119.52(14) . . ?
C00J C00H C00O 121.46(14) . . ?
N006 C00I C00K 121.50(15) . . ?
N006 C00I C00L 121.17(15) . . ?
C00K C00I C00L 117.33(14) . . ?
C00H C00J H00J 119.7 . . ?
C00Q C00J C00H 120.54(15) . . ?
C00Q C00J H00J 119.7 . . ?
C00F C00K C00I 120.67(14) . . ?
C00F C00K H00K 119.7 . . ?
C00I C00K H00K 119.7 . . ?
C00I C00L H00L 119.5 . . ?
C00M C00L C00I 121.02(15) . . ?
C00M C00L H00L 119.5 . . ?
C009 C00M H00M 119.1 . . ?
C00L C00M C009 121.71(15) . . ?
C00L C00M H00M 119.1 . . ?
C00C C00N H00N 117.4 . . ?
C00E C00N C00C 125.17(15) . . ?
C00E C00N H00N 117.4 . . ?
C00A C00O C00H 119.83(14) . . ?
C00A C00O H00O 120.1 . . ?
C00H C00O H00O 120.1 . . ?
C00B C00P H00P 119.3 . . ?
C00B C00P C00Q 121.30(15) . . ?
C00Q C00P H00P 119.3 . . ?
C00J C00Q C00P 119.63(15) . . ?
C00J C00Q H00Q 120.2 . . ?
C00P C00Q H00Q 120.2 . . ?
N006 C00R H00C 109.5 . . ?
N006 C00R H00H 109.5 . . ?
N006 C00R H00I 109.5 . . ?
H00C C00R H00H 109.5 . . ?
H00C C00R H00I 109.5 . . ?
H00H C00R H00I 109.5 . . ?
N006 C00S H00R 109.5 . . ?
N006 C00S H00S 109.5 . . ?
N006 C00S H00T 109.5 . . ?
H00R C00S H00S 109.5 . . ?
H00R C00S H00T 109.5 . . ?
H00S C00S H00T 109.5 . . ?
F001 B00T F002 110.09(14) . . ?
F001 B00T O003 109.34(14) . . ?
F001 B00T N005 109.95(14) . . ?
F002 B00T O003 109.21(14) . . ?
F002 B00T N005 109.00(13) . . ?
O003 B00T N005 109.22(13) . . ?

_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 1.403
_oxdiff_exptl_absorpt_empirical_full_min 0.751
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: EtOH/DCM'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20190401chenyiming2-3
_database_code_depnum_ccdc_archive 'CCDC 1997336'
loop_
_audit_author_name
_audit_author_address
'Mengchao Cui'
;College of Chemistry, Beijing Normal University
China
;
_audit_update_record             
;
2020-04-16 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;
_audit_creation_date             2019-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        4c
_chemical_formula_moiety         'C22 H20 B F2 N3 O'
_chemical_formula_sum            'C22 H20 B F2 N3 O'
_chemical_formula_weight         391.22
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   7.3225(2)
_cell_length_b                   10.1109(4)
_cell_length_c                   25.0143(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.451(3)
_cell_angle_gamma                90
_cell_volume                     1851.39(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1758
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      70.8920
_cell_measurement_theta_min      5.6080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            7102
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.300
_diffrn_reflns_theta_min         3.535
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -18.00   1.00    3.00    --  -40.81 -38.00-180.00   94
  2  ω     17.00  61.00   1.00    3.00    --   40.81  38.00-180.00   44
  3  ω      1.00  82.00   1.00    3.00    --   40.81 -99.00  60.00   81
  4  ω     60.00 110.00   1.00   14.00    --  100.91 -95.00 150.00   50
  5  ω    120.00 172.00   1.00   14.00    --  100.91  61.00-150.00   52
  6  ω     34.00  91.00   1.00   14.00    --  100.91 -45.00 -90.00   57
  7  ω     79.00 114.00   1.00   14.00    --  100.91  61.00-150.00   35
  8  ω     87.00 117.00   1.00   14.00    --  100.91-125.00  90.00   30
  9  ω     94.00 174.00   1.00   14.00    --  100.91 125.00 150.00   80
 10  ω    133.00 158.00   1.00   14.00    --  100.91 116.00 -25.00   25
 11  ω     28.00 126.00   1.00   14.00    --  100.91 -45.00  60.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0181733000
_diffrn_orient_matrix_UB_12      -0.0524677000
_diffrn_orient_matrix_UB_13      -0.0574347000
_diffrn_orient_matrix_UB_21      -0.0295939000
_diffrn_orient_matrix_UB_22      0.1408758000
_diffrn_orient_matrix_UB_23      -0.0219965000
_diffrn_orient_matrix_UB_31      0.2076190000
_diffrn_orient_matrix_UB_32      0.0247338000
_diffrn_orient_matrix_UB_33      0.0034451000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2559
_reflns_number_total             3481
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3481
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.030
_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)+(0.0564P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1212
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00E(H00E), C00F(H00F), C00G(H00G), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q)
2.b Idealised Me refined as rotating group:
 C00R(H00C,H00D,H00H), C00S(H00R,H00S,H00T)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 -0.07300(16) 0.58721(12) 0.34425(5) 0.0422(3) Uani 1 1 d . . . . .
F002 F 0.22391(17) 0.62542(13) 0.32793(5) 0.0407(3) Uani 1 1 d . . . . .
O003 O 0.1410(2) 0.57586(14) 0.41458(5) 0.0348(3) Uani 1 1 d . . . . .
N004 N 0.05754(18) 0.79126(15) 0.37506(6) 0.0233(3) Uani 1 1 d . . . . .
N005 N 0.16004(19) 0.76807(16) 0.46630(6) 0.0262(3) Uani 1 1 d . . . . .
N006 N 0.5965(2) -0.17271(19) 0.68833(7) 0.0385(4) Uani 1 1 d . . . . .
C007 C 0.0122(2) 1.06137(19) 0.38972(7) 0.0259(4) Uani 1 1 d . . . . .
C008 C 0.4113(2) 0.11828(19) 0.57843(7) 0.0252(4) Uani 1 1 d . . . . .
C009 C -0.0309(2) 1.00202(19) 0.33954(7) 0.0255(4) Uani 1 1 d . . . . .
C00A C 0.0773(2) 0.98000(19) 0.43135(7) 0.0258(4) Uani 1 1 d . . . . .
H00A H 0.1062 1.0175 0.4645 0.031 Uiso 1 1 calc R . . . .
C00B C -0.0058(2) 0.86628(19) 0.33498(7) 0.0251(4) Uani 1 1 d . . . . .
H00B H -0.0347 0.8260 0.3024 0.030 Uiso 1 1 calc R . . . .
C00C C 0.0996(2) 0.84607(18) 0.42448(7) 0.0229(4) Uani 1 1 d . . . . .
C00D C 0.1777(2) 0.64151(19) 0.45987(7) 0.0245(4) Uani 1 1 d . . . . .
C00E C 0.4152(2) -0.0158(2) 0.56513(7) 0.0275(4) Uani 1 1 d . . . . .
H00E H 0.3757 -0.0414 0.5311 0.033 Uiso 1 1 calc R . . . .
C00F C 0.4755(2) -0.11190(19) 0.60057(7) 0.0280(4) Uani 1 1 d . . . . .
H00F H 0.4768 -0.2000 0.5899 0.034 Uiso 1 1 calc R . . . .
C00G C 0.2415(2) 0.56089(19) 0.50449(7) 0.0271(4) Uani 1 1 d . . . . .
H00G H 0.2664 0.6027 0.5370 0.033 Uiso 1 1 calc R . . . .
C00H C 0.5350(2) -0.0777(2) 0.65282(7) 0.0276(4) Uani 1 1 d . . . . .
C00I C 0.3293(2) 0.3461(2) 0.54499(7) 0.0269(4) Uani 1 1 d . . . . .
H00I H 0.3566 0.3840 0.5781 0.032 Uiso 1 1 calc R . . . .
C00J C 0.5303(2) 0.0569(2) 0.66650(7) 0.0293(4) Uani 1 1 d . . . . .
H00J H 0.5682 0.0827 0.7007 0.035 Uiso 1 1 calc R . . . .
C00K C 0.2668(2) 0.4299(2) 0.50177(7) 0.0274(4) Uani 1 1 d . . . . .
H00K H 0.2418 0.3895 0.4690 0.033 Uiso 1 1 calc R . . . .
C00L C 0.3495(2) 0.2153(2) 0.53913(7) 0.0264(4) Uani 1 1 d . . . . .
H00L H 0.3199 0.1821 0.5053 0.032 Uiso 1 1 calc R . . . .
C00M C 0.4709(2) 0.15203(19) 0.63046(7) 0.0271(4) Uani 1 1 d . . . . .
H00M H 0.4703 0.2403 0.6409 0.033 Uiso 1 1 calc R . . . .
C00N C -0.0989(2) 1.0806(2) 0.29614(8) 0.0317(4) Uani 1 1 d . . . . .
H00N H -0.1279 1.0417 0.2633 0.038 Uiso 1 1 calc R . . . .
C00O C -0.0144(2) 1.1991(2) 0.39545(8) 0.0320(4) Uani 1 1 d . . . . .
H00O H 0.0120 1.2398 0.4281 0.038 Uiso 1 1 calc R . . . .
C00P C -0.1210(3) 1.2126(2) 0.30319(8) 0.0355(5) Uani 1 1 d . . . . .
H00P H -0.1645 1.2643 0.2749 0.043 Uiso 1 1 calc R . . . .
C00Q C -0.0789(3) 1.2725(2) 0.35306(9) 0.0374(5) Uani 1 1 d . . . . .
H00Q H -0.0952 1.3631 0.3571 0.045 Uiso 1 1 calc R . . . .
C00R C 0.6269(3) -0.1383(3) 0.74395(8) 0.0436(6) Uani 1 1 d . . . . .
H00C H 0.7228 -0.0738 0.7470 0.065 Uiso 1 1 calc GR . . . .
H00D H 0.6613 -0.2160 0.7638 0.065 Uiso 1 1 calc GR . . . .
H00H H 0.5167 -0.1022 0.7580 0.065 Uiso 1 1 calc GR . . . .
C00S C 0.5980(3) -0.3106(2) 0.67388(9) 0.0429(5) Uani 1 1 d . . . . .
H00R H 0.4747 -0.3418 0.6695 0.064 Uiso 1 1 calc GR . . . .
H00S H 0.6595 -0.3604 0.7016 0.064 Uiso 1 1 calc GR . . . .
H00T H 0.6608 -0.3215 0.6409 0.064 Uiso 1 1 calc GR . . . .
B00T B 0.0884(3) 0.6393(2) 0.36503(8) 0.0270(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 B00T 1.384(2) . ?
F002 B00T 1.383(2) . ?
O003 C00D 1.334(2) . ?
O003 B00T 1.439(2) . ?
N004 C00B 1.331(2) . ?
N004 C00C 1.382(2) . ?
N004 B00T 1.574(3) . ?
N005 C00C 1.374(2) . ?
N005 C00D 1.297(3) . ?
N006 C00H 1.376(3) . ?
N006 C00R 1.446(3) . ?
N006 C00S 1.441(3) . ?
C007 C009 1.419(3) . ?
C007 C00A 1.401(3) . ?
C007 C00O 1.414(3) . ?
C008 C00E 1.397(3) . ?
C008 C00L 1.453(3) . ?
C008 C00M 1.404(3) . ?
C009 C00B 1.390(3) . ?
C009 C00N 1.425(3) . ?
C00A H00A 0.9300 . ?
C00A C00C 1.375(3) . ?
C00B H00B 0.9300 . ?
C00D C00G 1.450(3) . ?
C00E H00E 0.9300 . ?
C00E C00F 1.380(3) . ?
C00F H00F 0.9300 . ?
C00F C00H 1.410(3) . ?
C00G H00G 0.9300 . ?
C00G C00K 1.339(3) . ?
C00H C00J 1.404(3) . ?
C00I H00I 0.9300 . ?
C00I C00K 1.439(3) . ?
C00I C00L 1.339(3) . ?
C00J H00J 0.9300 . ?
C00J C00M 1.381(3) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00N C00P 1.357(3) . ?
C00O H00O 0.9300 . ?
C00O C00Q 1.368(3) . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.414(3) . ?
C00Q H00Q 0.9300 . ?
C00R H00C 0.9600 . ?
C00R H00D 0.9600 . ?
C00R H00H 0.9600 . ?
C00S H00R 0.9600 . ?
C00S H00S 0.9600 . ?
C00S H00T 0.9600 . ?

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
C00D O003 B00T 123.57(15) . . ?
C00B N004 C00C 120.70(16) . . ?
C00B N004 B00T 119.00(15) . . ?
C00C N004 B00T 120.29(14) . . ?
C00D N005 C00C 120.20(15) . . ?
C00H N006 C00R 119.53(19) . . ?
C00H N006 C00S 121.21(18) . . ?
C00S N006 C00R 118.19(18) . . ?
C00A C007 C009 118.21(17) . . ?
C00A C007 C00O 123.24(17) . . ?
C00O C007 C009 118.55(17) . . ?
C00E C008 C00L 120.15(16) . . ?
C00E C008 C00M 116.67(17) . . ?
C00M C008 C00L 123.18(18) . . ?
C007 C009 C00N 120.25(18) . . ?
C00B C009 C007 117.60(16) . . ?
C00B C009 C00N 122.15(17) . . ?
C007 C00A H00A 119.2 . . ?
C00C C00A C007 121.63(16) . . ?
C00C C00A H00A 119.2 . . ?
N004 C00B C009 123.02(17) . . ?
N004 C00B H00B 118.5 . . ?
C009 C00B H00B 118.5 . . ?
N005 C00C N004 120.71(16) . . ?
N005 C00C C00A 120.45(16) . . ?
C00A C00C N004 118.83(16) . . ?
O003 C00D C00G 115.33(17) . . ?
N005 C00D O003 125.30(16) . . ?
N005 C00D C00G 119.37(16) . . ?
C008 C00E H00E 118.7 . . ?
C00F C00E C008 122.60(17) . . ?
C00F C00E H00E 118.7 . . ?
C00E C00F H00F 119.7 . . ?
C00E C00F C00H 120.60(18) . . ?
C00H C00F H00F 119.7 . . ?
C00D C00G H00G 118.0 . . ?
C00K C00G C00D 124.00(17) . . ?
C00K C00G H00G 118.0 . . ?
N006 C00H C00F 121.02(19) . . ?
N006 C00H C00J 121.94(18) . . ?
C00J C00H C00F 117.04(17) . . ?
C00K C00I H00I 118.9 . . ?
C00L C00I H00I 118.9 . . ?
C00L C00I C00K 122.21(17) . . ?
C00H C00J H00J 119.2 . . ?
C00M C00J C00H 121.69(17) . . ?
C00M C00J H00J 119.2 . . ?
C00G C00K C00I 125.86(18) . . ?
C00G C00K H00K 117.1 . . ?
C00I C00K H00K 117.1 . . ?
C008 C00L H00L 115.6 . . ?
C00I C00L C008 128.75(17) . . ?
C00I C00L H00L 115.6 . . ?
C008 C00M H00M 119.3 . . ?
C00J C00M C008 121.41(19) . . ?
C00J C00M H00M 119.3 . . ?
C009 C00N H00N 120.3 . . ?
C00P C00N C009 119.34(19) . . ?
C00P C00N H00N 120.3 . . ?
C007 C00O H00O 120.0 . . ?
C00Q C00O C007 120.08(19) . . ?
C00Q C00O H00O 120.0 . . ?
C00N C00P H00P 119.6 . . ?
C00N C00P C00Q 120.79(19) . . ?
C00Q C00P H00P 119.6 . . ?
C00O C00Q C00P 121.0(2) . . ?
C00O C00Q H00Q 119.5 . . ?
C00P C00Q H00Q 119.5 . . ?
N006 C00R H00C 109.5 . . ?
N006 C00R H00D 109.5 . . ?
N006 C00R H00H 109.5 . . ?
H00C C00R H00D 109.5 . . ?
H00C C00R H00H 109.5 . . ?
H00D C00R H00H 109.5 . . ?
N006 C00S H00R 109.5 . . ?
N006 C00S H00S 109.5 . . ?
N006 C00S H00T 109.5 . . ?
H00R C00S H00S 109.5 . . ?
H00R C00S H00T 109.5 . . ?
H00S C00S H00T 109.5 . . ?
F001 B00T O003 111.17(17) . . ?
F001 B00T N004 107.86(15) . . ?
F002 B00T F001 109.26(16) . . ?
F002 B00T O003 110.59(16) . . ?
F002 B00T N004 108.35(16) . . ?
O003 B00T N004 109.52(15) . . ?

_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 1.354
_oxdiff_exptl_absorpt_empirical_full_min 0.667
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: EtOH/DCM'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20190401chenyiming-3-3
_database_code_depnum_ccdc_archive 'CCDC 1997337'
loop_
_audit_author_name
_audit_author_address
'Mengchao Cui'
;College of Chemistry, Beijing Normal University
China
;
_audit_update_record             
;
2020-04-16 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;
_audit_creation_date             2019-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        6c
_chemical_formula_moiety         'C22 H20 B F2 N3 O'
_chemical_formula_sum            'C22 H20 B F2 N3 O'
_chemical_formula_weight         391.22
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   7.1528(2)
_cell_length_b                   10.0789(2)
_cell_length_c                   26.7494(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.597(2)
_cell_angle_gamma                90
_cell_volume                     1915.66(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2469
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      71.0240
_cell_measurement_theta_min      4.6760
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.689
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7122
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.447
_diffrn_reflns_theta_min         4.692
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -24.00   1.00    2.00    --  -40.81 -57.00  30.00   89
  2  ω     53.00  81.00   1.00    2.00    --   40.81 -99.00 -30.00   28
  3  ω    -31.00  65.00   1.00    2.00    --   40.81 -38.00-180.00   96
  4  ω     29.00 107.00   1.00    8.00    --  100.91 -45.00-120.00   78
  5  ω     95.00 162.00   1.00    8.00    --  100.91 125.00 -60.00   67
  6  ω     63.00 106.00   1.00    8.00    --  100.91 -95.00 -60.00   43
  7  ω     71.00 119.00   1.00    8.00    --  100.91  77.00   0.00   48
  8  ω     34.00 114.00   1.00    8.00    --  100.91-125.00-180.00   80
  9  ω     98.00 124.00   1.00    8.00    --  100.91 125.00-150.00   26
 10  ω    103.00 169.00   1.00    8.00    --  100.91  30.00  60.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0197139000
_diffrn_orient_matrix_UB_12      0.0088504000
_diffrn_orient_matrix_UB_13      -0.0578628000
_diffrn_orient_matrix_UB_21      0.0139112000
_diffrn_orient_matrix_UB_22      -0.1522372000
_diffrn_orient_matrix_UB_23      -0.0032853000
_diffrn_orient_matrix_UB_31      -0.2154492000
_diffrn_orient_matrix_UB_32      -0.0105534000
_diffrn_orient_matrix_UB_33      -0.0016222000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2874
_reflns_number_total             3627
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3627
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.049
_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)+(0.0451P)²+0.4462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1132
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00D(H00D), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q)
2.b Idealised Me refined as rotating group:
 C00R(H00B,H00C,H00E), C00S(H00R,H00S,H00T)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O001 O 0.77653(19) 0.55249(12) 0.59924(5) 0.0401(3) Uani 1 1 d . . . . .
F002 F 0.8879(3) 0.56111(13) 0.68378(5) 0.0757(5) Uani 1 1 d . . . . .
N003 N 0.68391(18) 0.75280(13) 0.56065(5) 0.0283(3) Uani 1 1 d . . . . .
N004 N 0.70508(19) 0.74459(14) 0.64958(5) 0.0297(3) Uani 1 1 d . . . . .
F005 F 0.5786(3) 0.52921(13) 0.66107(6) 0.0830(6) Uani 1 1 d . . . . .
N006 N 0.8811(2) -0.13837(16) 0.30463(6) 0.0425(4) Uani 1 1 d . . . . .
C007 C 0.6801(2) 0.81278(16) 0.60623(6) 0.0257(3) Uani 1 1 d . . . . .
C008 C 0.6456(2) 0.95317(16) 0.60745(6) 0.0268(3) Uani 1 1 d . . . . .
C009 C 0.8474(2) 0.14162(17) 0.42048(6) 0.0294(4) Uani 1 1 d . . . . .
C00A C 0.6148(2) 1.02692(17) 0.56268(6) 0.0308(4) Uani 1 1 d . . . . .
H00A H 0.6197 0.9851 0.5319 0.037 Uiso 1 1 calc R . . . .
C00B C 0.7319(2) 0.62753(17) 0.55915(6) 0.0284(3) Uani 1 1 d . . . . .
C00C C 0.8689(2) -0.04807(18) 0.34257(7) 0.0323(4) Uani 1 1 d . . . . .
C00D C 0.8731(2) 0.00606(18) 0.43067(7) 0.0329(4) Uani 1 1 d . . . . .
H00D H 0.8835 -0.0225 0.4639 0.039 Uiso 1 1 calc R . . . .
C00E C 0.6408(2) 1.01679(17) 0.65424(6) 0.0301(4) Uani 1 1 d . . . . .
C00F C 0.7393(2) 0.56419(18) 0.51104(6) 0.0320(4) Uani 1 1 d . . . . .
H00F H 0.7106 0.6141 0.4819 0.038 Uiso 1 1 calc R . . . .
C00G C 0.8332(2) 0.18007(17) 0.36997(7) 0.0330(4) Uani 1 1 d . . . . .
H00G H 0.8167 0.2693 0.3618 0.040 Uiso 1 1 calc R . . . .
C00H C 0.8367(2) 0.23293(18) 0.46186(7) 0.0322(4) Uani 1 1 d . . . . .
H00H H 0.8651 0.1966 0.4938 0.039 Uiso 1 1 calc R . . . .
C00I C 0.7860(2) 0.43577(18) 0.50664(7) 0.0324(4) Uani 1 1 d . . . . .
H00I H 0.8181 0.3895 0.5365 0.039 Uiso 1 1 calc R . . . .
C00J C 0.7916(2) 0.36275(18) 0.46086(7) 0.0330(4) Uani 1 1 d . . . . .
H00J H 0.7638 0.4055 0.4301 0.040 Uiso 1 1 calc R . . . .
C00K C 0.5775(2) 1.15983(18) 0.56422(7) 0.0363(4) Uani 1 1 d . . . . .
H00K H 0.5534 1.2076 0.5344 0.044 Uiso 1 1 calc R . . . .
C00L C 0.8431(2) 0.08872(18) 0.33192(7) 0.0347(4) Uani 1 1 d . . . . .
H00L H 0.8326 0.1175 0.2987 0.042 Uiso 1 1 calc R . . . .
C00M C 0.8834(2) -0.08634(17) 0.39318(7) 0.0337(4) Uani 1 1 d . . . . .
H00M H 0.9002 -0.1754 0.4016 0.040 Uiso 1 1 calc R . . . .
C00N C 0.7013(3) 0.80760(19) 0.69510(6) 0.0352(4) Uani 1 1 d . . . . .
H00N H 0.7204 0.7576 0.7245 0.042 Uiso 1 1 calc R . . . .
C00O C 0.6709(3) 0.93893(19) 0.69875(6) 0.0355(4) Uani 1 1 d . . . . .
H00O H 0.6697 0.9784 0.7301 0.043 Uiso 1 1 calc R . . . .
C00P C 0.5757(3) 1.22421(18) 0.61060(8) 0.0388(4) Uani 1 1 d . . . . .
H00P H 0.5536 1.3151 0.6114 0.047 Uiso 1 1 calc R . . . .
C00Q C 0.6060(3) 1.15474(18) 0.65466(7) 0.0364(4) Uani 1 1 d . . . . .
H00Q H 0.6036 1.1986 0.6852 0.044 Uiso 1 1 calc R . . . .
C00R C 0.8980(3) -0.27883(19) 0.31634(8) 0.0469(5) Uani 1 1 d . . . . .
H00B H 1.0026 -0.2928 0.3417 0.070 Uiso 1 1 calc GR . . . .
H00C H 0.9180 -0.3273 0.2865 0.070 Uiso 1 1 calc GR . . . .
H00E H 0.7845 -0.3093 0.3286 0.070 Uiso 1 1 calc GR . . . .
C00S C 0.8329(4) -0.1003(2) 0.25294(8) 0.0532(5) Uani 1 1 d . . . . .
H00R H 0.7048 -0.0700 0.2481 0.080 Uiso 1 1 calc GR . . . .
H00S H 0.8468 -0.1753 0.2316 0.080 Uiso 1 1 calc GR . . . .
H00T H 0.9148 -0.0303 0.2446 0.080 Uiso 1 1 calc GR . . . .
B00T B 0.7381(4) 0.5915(2) 0.64917(8) 0.0405(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
O001 C00B 1.321(2) . ?
O001 B00T 1.449(2) . ?
F002 B00T 1.368(3) . ?
N003 C007 1.364(2) . ?
N003 C00B 1.310(2) . ?
N004 C007 1.342(2) . ?
N004 C00N 1.376(2) . ?
N004 B00T 1.562(2) . ?
F005 B00T 1.371(3) . ?
N006 C00C 1.374(2) . ?
N006 C00R 1.452(3) . ?
N006 C00S 1.438(3) . ?
C007 C008 1.437(2) . ?
C008 C00A 1.405(2) . ?
C008 C00E 1.410(2) . ?
C009 C00D 1.401(3) . ?
C009 C00G 1.398(2) . ?
C009 C00H 1.448(2) . ?
C00A H00A 0.9300 . ?
C00A C00K 1.367(3) . ?
C00B C00F 1.443(2) . ?
C00C C00L 1.416(3) . ?
C00C C00M 1.400(3) . ?
C00D H00D 0.9300 . ?
C00D C00M 1.377(2) . ?
C00E C00O 1.421(3) . ?
C00E C00Q 1.413(3) . ?
C00F H00F 0.9300 . ?
C00F C00I 1.345(3) . ?
C00G H00G 0.9300 . ?
C00G C00L 1.380(2) . ?
C00H H00H 0.9300 . ?
C00H C00J 1.347(3) . ?
C00I H00I 0.9300 . ?
C00I C00J 1.433(2) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00K C00P 1.402(3) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00N C00O 1.347(3) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.367(3) . ?
C00Q H00Q 0.9300 . ?
C00R H00B 0.9600 . ?
C00R H00C 0.9600 . ?
C00R H00E 0.9600 . ?
C00S H00R 0.9600 . ?
C00S H00S 0.9600 . ?
C00S H00T 0.9600 . ?

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
C00B O001 B00T 122.64(14) . . ?
C00B N003 C007 119.12(14) . . ?
C007 N004 C00N 120.92(14) . . ?
C007 N004 B00T 120.36(14) . . ?
C00N N004 B00T 118.72(15) . . ?
C00C N006 C00R 119.83(16) . . ?
C00C N006 C00S 120.35(16) . . ?
C00S N006 C00R 118.17(16) . . ?
N003 C007 C008 118.52(14) . . ?
N004 C007 N003 122.08(15) . . ?
N004 C007 C008 119.40(14) . . ?
C00A C008 C007 120.81(15) . . ?
C00A C008 C00E 119.89(15) . . ?
C00E C008 C007 119.30(15) . . ?
C00D C009 C00H 119.22(16) . . ?
C00G C009 C00D 116.84(15) . . ?
C00G C009 C00H 123.93(16) . . ?
C008 C00A H00A 119.8 . . ?
C00K C00A C008 120.32(16) . . ?
C00K C00A H00A 119.8 . . ?
O001 C00B C00F 116.14(15) . . ?
N003 C00B O001 124.51(15) . . ?
N003 C00B C00F 119.36(15) . . ?
N006 C00C C00L 120.96(16) . . ?
N006 C00C C00M 121.87(16) . . ?
C00M C00C C00L 117.16(16) . . ?
C009 C00D H00D 118.8 . . ?
C00M C00D C009 122.32(16) . . ?
C00M C00D H00D 118.8 . . ?
C008 C00E C00O 118.39(16) . . ?
C008 C00E C00Q 118.48(16) . . ?
C00Q C00E C00O 123.13(16) . . ?
C00B C00F H00F 118.7 . . ?
C00I C00F C00B 122.58(17) . . ?
C00I C00F H00F 118.7 . . ?
C009 C00G H00G 119.2 . . ?
C00L C00G C009 121.57(16) . . ?
C00L C00G H00G 119.2 . . ?
C009 C00H H00H 115.3 . . ?
C00J C00H C009 129.47(17) . . ?
C00J C00H H00H 115.3 . . ?
C00F C00I H00I 116.6 . . ?
C00F C00I C00J 126.89(17) . . ?
C00J C00I H00I 116.6 . . ?
C00H C00J C00I 120.79(17) . . ?
C00H C00J H00J 119.6 . . ?
C00I C00J H00J 119.6 . . ?
C00A C00K H00K 119.9 . . ?
C00A C00K C00P 120.13(17) . . ?
C00P C00K H00K 119.9 . . ?
C00C C00L H00L 119.4 . . ?
C00G C00L C00C 121.19(16) . . ?
C00G C00L H00L 119.4 . . ?
C00C C00M H00M 119.5 . . ?
C00D C00M C00C 120.91(16) . . ?
C00D C00M H00M 119.5 . . ?
N004 C00N H00N 118.7 . . ?
C00O C00N N004 122.51(16) . . ?
C00O C00N H00N 118.7 . . ?
C00E C00O H00O 120.3 . . ?
C00N C00O C00E 119.47(16) . . ?
C00N C00O H00O 120.3 . . ?
C00K C00P H00P 119.7 . . ?
C00Q C00P C00K 120.63(16) . . ?
C00Q C00P H00P 119.7 . . ?
C00E C00Q H00Q 119.7 . . ?
C00P C00Q C00E 120.52(16) . . ?
C00P C00Q H00Q 119.7 . . ?
N006 C00R H00B 109.5 . . ?
N006 C00R H00C 109.5 . . ?
N006 C00R H00E 109.5 . . ?
H00B C00R H00C 109.5 . . ?
H00B C00R H00E 109.5 . . ?
H00C C00R H00E 109.5 . . ?
N006 C00S H00R 109.5 . . ?
N006 C00S H00S 109.5 . . ?
N006 C00S H00T 109.5 . . ?
H00R C00S H00S 109.5 . . ?
H00R C00S H00T 109.5 . . ?
H00S C00S H00T 109.5 . . ?
O001 B00T N004 108.61(15) . . ?
F002 B00T O001 110.25(18) . . ?
F002 B00T N004 108.88(17) . . ?
F002 B00T F005 110.41(18) . . ?
F005 B00T O001 109.95(17) . . ?
F005 B00T N004 108.68(17) . . ?

_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 1.317
_oxdiff_exptl_absorpt_empirical_full_min 0.671
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: EtOH/DCM'
