# Electronic Supplementary Material (ESI) for Soft Matter.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_exp_1047_auto
_database_code_depnum_ccdc_archive 'CCDC 2298108'
loop_
_audit_author_name
_audit_author_address
'Masahiro Ikeshita'
;Nihon University
Japan
;
_audit_update_record             
;
2023-09-28 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
_audit_creation_date             2023-07-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H12 B F2 N O2'
_chemical_formula_sum            'C10 H12 B F2 N O2'
_chemical_formula_weight         227.02
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C10H12NO2BF2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.8281(11)
_cell_length_b                   11.540(2)
_cell_length_c                   15.611(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1049.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1642
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      28.7030
_cell_measurement_theta_min      2.6170
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             472
_exptl_crystal_preparation       CH2Cl2/EtOH
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.1062
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6264
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.325
_diffrn_reflns_theta_min         2.195
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00 108.00   0.50   24.03    --   20.00  54.00-150.00  272
  2  ω    -51.00  54.00   0.50   24.03    --   20.00  54.00   0.00  210
  3  ω     -6.00  19.00   0.50   24.03    --   20.00  54.00-120.00   50
  4  ω     85.00 110.00   0.50   24.03    --   20.00  54.00-120.00   50
  5  ω    -35.00 -10.00   0.50   24.03    --   20.00  54.00  30.00   50
  6  ω    -73.00 -46.00   0.50   24.03    --   20.00  54.00-150.00   54
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0104577000
_diffrn_orient_matrix_UB_12      0.0514870000
_diffrn_orient_matrix_UB_13      -0.0245100000
_diffrn_orient_matrix_UB_21      -0.0251468000
_diffrn_orient_matrix_UB_22      -0.0316735000
_diffrn_orient_matrix_UB_23      -0.0377650000
_diffrn_orient_matrix_UB_31      -0.1186742000
_diffrn_orient_matrix_UB_32      0.0112318000
_diffrn_orient_matrix_UB_33      0.0058687000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.664
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.892
_reflns_number_gt                1976
_reflns_number_total             2953
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Flack x determined using 556 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2953
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0655
_refine_ls_restrained_S_all      0.980
_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)+(0.0570P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1304
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C00D(H00D,H00E), C00E(H00F,H00G)
1.b Aromatic/amide H refined with riding coordinates:
 C006(H006), C009(H009), C00A(H00A), C00B(H00B), C00C(H00C)
1.c Idealised Me refined as rotating group:
 C00F(H00H,H00I,H00J)
;
_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
F2 F -0.0435(4) 0.60635(19) 0.74591(15) 0.0366(6) Uani 1 1 d . . . . .
F1 F 0.1836(4) 0.7255(2) 0.82374(12) 0.0402(7) Uani 1 1 d . . . . .
O003 O 0.0761(4) 0.7783(2) 0.68520(14) 0.0216(6) Uani 1 1 d . . . . .
O004 O 0.4005(4) 0.41582(18) 0.60923(14) 0.0220(6) Uani 1 1 d . . . . .
N005 N 0.3575(5) 0.6191(2) 0.71035(16) 0.0148(6) Uani 1 1 d . . . . .
C006 C 0.4924(6) 0.6653(3) 0.65455(18) 0.0151(7) Uani 1 1 d . . . . .
H006 H 0.631644 0.627102 0.640259 0.018 Uiso 1 1 calc R U . . .
C007 C 0.2255(6) 0.8248(3) 0.6300(2) 0.0160(7) Uani 1 1 d . . . . .
C008 C 0.4377(6) 0.7730(3) 0.61353(18) 0.0130(7) Uani 1 1 d . . . . .
C009 C 0.5887(6) 0.8224(3) 0.55426(19) 0.0162(7) Uani 1 1 d . . . . .
H009 H 0.733604 0.787316 0.544096 0.019 Uiso 1 1 calc R U . . .
C00A C 0.1661(7) 0.9261(3) 0.5859(2) 0.0183(8) Uani 1 1 d . . . . .
H00A H 0.022805 0.962661 0.596473 0.022 Uiso 1 1 calc R U . . .
C00B C 0.3165(7) 0.9725(3) 0.5269(2) 0.0205(8) Uani 1 1 d . . . . .
H00B H 0.274329 1.040799 0.496733 0.025 Uiso 1 1 calc R U . . .
C00C C 0.5291(7) 0.9215(3) 0.5106(2) 0.0197(8) Uani 1 1 d . . . . .
H00C H 0.631134 0.954649 0.469905 0.024 Uiso 1 1 calc R U . . .
C00D C 0.4156(7) 0.5046(3) 0.74549(19) 0.0208(8) Uani 1 1 d . . . . .
H00D H 0.360141 0.499363 0.805299 0.025 Uiso 1 1 calc R U . . .
H00E H 0.584472 0.495190 0.746118 0.025 Uiso 1 1 calc R U . . .
C00E C 0.3101(7) 0.4086(3) 0.69341(19) 0.0224(8) Uani 1 1 d . . . . .
H00F H 0.347548 0.332493 0.719046 0.027 Uiso 1 1 calc R U . . .
H00G H 0.141088 0.417213 0.692089 0.027 Uiso 1 1 calc R U . . .
C00F C 0.3285(9) 0.3202(3) 0.5585(2) 0.0350(10) Uani 1 1 d . . . . .
H00H H 0.371759 0.333476 0.498646 0.053 Uiso 1 1 calc R U . . .
H00I H 0.161496 0.311793 0.562600 0.053 Uiso 1 1 calc R U . . .
H00J H 0.402510 0.249303 0.579303 0.053 Uiso 1 1 calc R U . . .
B1 B 0.1362(7) 0.6835(4) 0.7427(2) 0.0189(9) 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
F2 B1 1.376(4) . ?
F1 B1 1.382(4) . ?
O003 C007 1.337(4) . ?
O003 B1 1.458(4) . ?
O004 C00E 1.418(4) . ?
O004 C00F 1.422(4) . ?
N005 C006 1.289(4) . ?
N005 C00D 1.471(4) . ?
N005 B1 1.572(5) . ?
C006 H006 0.9500 . ?
C006 C008 1.434(4) . ?
C007 C008 1.398(5) . ?
C007 C00A 1.400(4) . ?
C008 C009 1.399(5) . ?
C009 H009 0.9500 . ?
C009 C00C 1.376(4) . ?
C00A H00A 0.9500 . ?
C00A C00B 1.379(5) . ?
C00B H00B 0.9500 . ?
C00B C00C 1.396(5) . ?
C00C H00C 0.9500 . ?
C00D H00D 0.9900 . ?
C00D H00E 0.9900 . ?
C00D C00E 1.505(4) . ?
C00E H00F 0.9900 . ?
C00E H00G 0.9900 . ?
C00F H00H 0.9800 . ?
C00F H00I 0.9800 . ?
C00F H00J 0.9800 . ?

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
C007 O003 B1 122.8(3) . . ?
C00E O004 C00F 111.2(3) . . ?
C006 N005 C00D 118.9(3) . . ?
C006 N005 B1 121.5(3) . . ?
C00D N005 B1 119.6(3) . . ?
N005 C006 H006 119.2 . . ?
N005 C006 C008 121.6(3) . . ?
C008 C006 H006 119.2 . . ?
O003 C007 C008 121.5(3) . . ?
O003 C007 C00A 119.4(3) . . ?
C008 C007 C00A 119.0(3) . . ?
C007 C008 C006 119.1(3) . . ?
C007 C008 C009 120.3(3) . . ?
C009 C008 C006 120.6(3) . . ?
C008 C009 H009 119.7 . . ?
C00C C009 C008 120.5(3) . . ?
C00C C009 H009 119.7 . . ?
C007 C00A H00A 120.1 . . ?
C00B C00A C007 119.7(3) . . ?
C00B C00A H00A 120.1 . . ?
C00A C00B H00B 119.3 . . ?
C00A C00B C00C 121.5(3) . . ?
C00C C00B H00B 119.3 . . ?
C009 C00C C00B 119.0(3) . . ?
C009 C00C H00C 120.5 . . ?
C00B C00C H00C 120.5 . . ?
N005 C00D H00D 109.3 . . ?
N005 C00D H00E 109.3 . . ?
N005 C00D C00E 111.4(3) . . ?
H00D C00D H00E 108.0 . . ?
C00E C00D H00D 109.3 . . ?
C00E C00D H00E 109.3 . . ?
O004 C00E C00D 107.8(3) . . ?
O004 C00E H00F 110.1 . . ?
O004 C00E H00G 110.1 . . ?
C00D C00E H00F 110.1 . . ?
C00D C00E H00G 110.1 . . ?
H00F C00E H00G 108.5 . . ?
O004 C00F H00H 109.5 . . ?
O004 C00F H00I 109.5 . . ?
O004 C00F H00J 109.5 . . ?
H00H C00F H00I 109.5 . . ?
H00H C00F H00J 109.5 . . ?
H00I C00F H00J 109.5 . . ?
F2 B1 F1 110.2(3) . . ?
F2 B1 O003 109.0(3) . . ?
F2 B1 N005 109.3(3) . . ?
F1 B1 O003 110.4(3) . . ?
F1 B1 N005 107.2(3) . . ?
O003 B1 N005 110.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O003 C007 C008 C006 2.2(4) . . . . ?
O003 C007 C008 C009 178.8(3) . . . . ?
O003 C007 C00A C00B -178.0(3) . . . . ?
N005 C006 C008 C007 -4.6(4) . . . . ?
N005 C006 C008 C009 178.9(3) . . . . ?
N005 C00D C00E O004 61.4(4) . . . . ?
C006 N005 C00D C00E -90.9(4) . . . . ?
C006 N005 B1 F2 136.5(3) . . . . ?
C006 N005 B1 F1 -104.0(3) . . . . ?
C006 N005 B1 O003 16.5(4) . . . . ?
C006 C008 C009 C00C 175.5(3) . . . . ?
C007 O003 B1 F2 -139.3(3) . . . . ?
C007 O003 B1 F1 99.5(3) . . . . ?
C007 O003 B1 N005 -19.1(4) . . . . ?
C007 C008 C009 C00C -1.0(5) . . . . ?
C007 C00A C00B C00C -0.7(5) . . . . ?
C008 C007 C00A C00B 0.3(5) . . . . ?
C008 C009 C00C C00B 0.6(5) . . . . ?
C00A C007 C008 C006 -176.0(3) . . . . ?
C00A C007 C008 C009 0.6(5) . . . . ?
C00A C00B C00C C009 0.2(5) . . . . ?
C00D N005 C006 C008 175.7(3) . . . . ?
C00D N005 B1 F2 -44.7(4) . . . . ?
C00D N005 B1 F1 74.7(4) . . . . ?
C00D N005 B1 O003 -164.8(3) . . . . ?
C00F O004 C00E C00D 173.5(3) . . . . ?
B1 O003 C007 C008 11.0(4) . . . . ?
B1 O003 C007 C00A -170.8(3) . . . . ?
B1 N005 C006 C008 -5.6(4) . . . . ?
B1 N005 C00D C00E 90.4(3) . . . . ?

_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 1.542
_oxdiff_exptl_absorpt_empirical_full_min 0.560
####################################################################### 
# 
# 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_exp_1030_auto
_database_code_depnum_ccdc_archive 'CCDC 2298109'
loop_
_audit_author_name
_audit_author_address
'Masahiro Ikeshita'
;Nihon University
Japan
;
_audit_update_record             
;
2023-09-28 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
_audit_creation_date             2023-07-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H14 B F2 N O2'
_chemical_formula_sum            'C14 H14 B F2 N O2'
_chemical_formula_weight         277.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         C14H14BF2NO2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   9.7046(8)
_cell_length_b                   15.3874(9)
_cell_length_c                   9.7174(7)
_cell_angle_alpha                90
_cell_angle_beta                 113.886(8)
_cell_angle_gamma                90
_cell_volume                     1326.80(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2993
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      30.2040
_cell_measurement_theta_min      2.5580
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_preparation       CH2Cl2/EtOH
_exptl_crystal_size_max          0.981
_exptl_crystal_size_mid          0.525
_exptl_crystal_size_min          0.348
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7336
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.309
_diffrn_reflns_theta_min         2.502
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  33.00   0.50    2.11    --   20.00  54.00 -60.00   90
  2  ω    -74.00 106.00   0.50    2.11    --   20.00  54.00-150.00  360
  3  ω    -24.00   1.00   0.50    2.11    --   20.00  54.00 150.00   50
  4  ω     71.00  96.00   0.50    2.11    --   20.00  54.00 150.00   50
  5  ω    -26.00  -1.00   0.50    2.11    --   20.00  54.00   0.00   50
  6  ω    -69.00 -43.00   0.50    2.11    --   20.00  54.00 -60.00   52
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0274000000
_diffrn_orient_matrix_UB_12      0.0165336000
_diffrn_orient_matrix_UB_13      -0.0744640000
_diffrn_orient_matrix_UB_21      -0.0071572000
_diffrn_orient_matrix_UB_22      -0.0429729000
_diffrn_orient_matrix_UB_23      -0.0284402000
_diffrn_orient_matrix_UB_31      -0.0747451000
_diffrn_orient_matrix_UB_32      -0.0019267000
_diffrn_orient_matrix_UB_33      -0.0045083000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2725
_reflns_number_total             3483
_reflns_odcompleteness_completeness 94.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3483
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.084
_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)+(0.0604P)²+0.1367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1142
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C00E(H00B,H00C), C00I(H00E,H00I)
1.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C00A(H00A), C10(H10), C00D(H00D), C00F(H00F), C00G(H00G),
 C00H(H00H)
1.c Idealised Me refined as rotating group:
 C00K(H00J,H00K,H00L)
;
_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 0.57337(8) 0.14247(5) 0.21153(8) 0.03086(19) Uani 1 1 d . . . . .
F002 F 0.58243(9) 0.11134(5) 0.44407(9) 0.0330(2) Uani 1 1 d . . . . .
O003 O 0.42633(9) 0.22320(5) 0.30047(9) 0.02417(19) Uani 1 1 d . . . . .
O004 O 0.85956(11) 0.35893(6) 0.28276(10) 0.0291(2) Uani 1 1 d . . . . .
N005 N 0.70047(10) 0.24273(6) 0.41622(10) 0.0196(2) Uani 1 1 d . . . . .
C006 C 0.53995(12) 0.32797(7) 0.49475(11) 0.0184(2) Uani 1 1 d . . . . .
C007 C 0.68273(12) 0.30867(7) 0.49088(11) 0.0189(2) Uani 1 1 d . . . . .
H007 H 0.766576 0.345036 0.544278 0.023 Uiso 1 1 calc R U . . .
C008 C 0.52065(13) 0.39462(7) 0.59003(12) 0.0192(2) Uani 1 1 d . . . . .
C009 C 0.41343(13) 0.28594(7) 0.38976(12) 0.0203(2) Uani 1 1 d . . . . .
C00A C 0.26651(13) 0.31159(8) 0.36935(13) 0.0252(2) Uani 1 1 d . . . . .
H00A H 0.181377 0.284371 0.294215 0.030 Uiso 1 1 calc R U . . .
C10 C 0.64271(13) 0.43739(8) 0.70407(12) 0.0235(2) Uani 1 1 d . . . . .
H10 H 0.743141 0.422645 0.720137 0.028 Uiso 1 1 calc R U . . .
C00C C 0.37195(13) 0.41724(7) 0.57075(12) 0.0219(2) Uani 1 1 d . . . . .
C00D C 0.24669(14) 0.37513(8) 0.45697(13) 0.0251(2) Uani 1 1 d . . . . .
H00D H 0.147362 0.391771 0.442032 0.030 Uiso 1 1 calc R U . . .
C00E C 0.84619(13) 0.22769(8) 0.40616(13) 0.0247(2) Uani 1 1 d . . . . .
H00B H 0.864493 0.164389 0.406283 0.030 Uiso 1 1 calc R U . . .
H00C H 0.928088 0.253155 0.495495 0.030 Uiso 1 1 calc R U . . .
C00F C 0.34941(15) 0.48159(8) 0.66336(14) 0.0275(3) Uani 1 1 d . . . . .
H00F H 0.249939 0.496722 0.650197 0.033 Uiso 1 1 calc R U . . .
C00G C 0.61724(15) 0.50018(8) 0.79198(14) 0.0290(3) Uani 1 1 d . . . . .
H00G H 0.700430 0.528872 0.867118 0.035 Uiso 1 1 calc R U . . .
C00H C 0.47032(16) 0.52237(8) 0.77218(14) 0.0308(3) Uani 1 1 d . . . . .
H00H H 0.454440 0.565594 0.834033 0.037 Uiso 1 1 calc R U . . .
C00I C 0.84922(14) 0.26755(8) 0.26511(14) 0.0260(3) Uani 1 1 d . . . . .
H00E H 0.936850 0.245216 0.248351 0.031 Uiso 1 1 calc R U . . .
H00I H 0.756314 0.251923 0.176851 0.031 Uiso 1 1 calc R U . . .
B00J B 0.56818(15) 0.17654(9) 0.34100(14) 0.0226(3) Uani 1 1 d . . . . .
C00K C 0.8555(2) 0.40051(10) 0.15013(18) 0.0439(4) Uani 1 1 d . . . . .
H00J H 0.759343 0.387734 0.065929 0.066 Uiso 1 1 calc R U . . .
H00K H 0.938596 0.378943 0.126772 0.066 Uiso 1 1 calc R U . . .
H00L H 0.865720 0.463457 0.166465 0.066 Uiso 1 1 calc R U . . .


_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 B00J 1.3826(14) . ?
F002 B00J 1.3844(15) . ?
O003 C009 1.3373(13) . ?
O003 B00J 1.4582(16) . ?
O004 C00I 1.4151(15) . ?
O004 C00K 1.4251(16) . ?
N005 C007 1.2988(14) . ?
N005 C00E 1.4747(15) . ?
N005 B00J 1.5684(16) . ?
C006 C007 1.4324(16) . ?
C006 C008 1.4439(15) . ?
C006 C009 1.3972(15) . ?
C007 H007 0.9500 . ?
C008 C10 1.4146(16) . ?
C008 C00C 1.4211(16) . ?
C009 C00A 1.4138(16) . ?
C00A H00A 0.9500 . ?
C00A C00D 1.3604(17) . ?
C10 H10 0.9500 . ?
C10 C00G 1.3767(16) . ?
C00C C00D 1.4254(17) . ?
C00C C00F 1.4133(16) . ?
C00D H00D 0.9500 . ?
C00E H00B 0.9900 . ?
C00E H00C 0.9900 . ?
C00E C00I 1.5128(17) . ?
C00F H00F 0.9500 . ?
C00F C00H 1.3725(19) . ?
C00G H00G 0.9500 . ?
C00G C00H 1.4015(19) . ?
C00H H00H 0.9500 . ?
C00I H00E 0.9900 . ?
C00I H00I 0.9900 . ?
C00K H00J 0.9800 . ?
C00K H00K 0.9800 . ?
C00K H00L 0.9800 . ?

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
C009 O003 B00J 120.42(9) . . ?
C00I O004 C00K 111.22(10) . . ?
C007 N005 C00E 120.48(10) . . ?
C007 N005 B00J 119.93(9) . . ?
C00E N005 B00J 119.55(9) . . ?
C007 C006 C008 122.83(10) . . ?
C009 C006 C007 117.28(10) . . ?
C009 C006 C008 119.55(10) . . ?
N005 C007 C006 121.67(10) . . ?
N005 C007 H007 119.2 . . ?
C006 C007 H007 119.2 . . ?
C10 C008 C006 123.22(10) . . ?
C10 C008 C00C 118.22(10) . . ?
C00C C008 C006 118.55(10) . . ?
O003 C009 C006 121.49(10) . . ?
O003 C009 C00A 117.68(10) . . ?
C006 C009 C00A 120.75(10) . . ?
C009 C00A H00A 119.9 . . ?
C00D C00A C009 120.20(11) . . ?
C00D C00A H00A 119.9 . . ?
C008 C10 H10 119.7 . . ?
C00G C10 C008 120.58(11) . . ?
C00G C10 H10 119.7 . . ?
C008 C00C C00D 119.50(10) . . ?
C00F C00C C008 119.89(11) . . ?
C00F C00C C00D 120.61(11) . . ?
C00A C00D C00C 121.33(11) . . ?
C00A C00D H00D 119.3 . . ?
C00C C00D H00D 119.3 . . ?
N005 C00E H00B 109.3 . . ?
N005 C00E H00C 109.3 . . ?
N005 C00E C00I 111.55(9) . . ?
H00B C00E H00C 108.0 . . ?
C00I C00E H00B 109.3 . . ?
C00I C00E H00C 109.3 . . ?
C00C C00F H00F 119.8 . . ?
C00H C00F C00C 120.42(12) . . ?
C00H C00F H00F 119.8 . . ?
C10 C00G H00G 119.5 . . ?
C10 C00G C00H 120.94(12) . . ?
C00H C00G H00G 119.5 . . ?
C00F C00H C00G 119.95(11) . . ?
C00F C00H H00H 120.0 . . ?
C00G C00H H00H 120.0 . . ?
O004 C00I C00E 108.64(9) . . ?
O004 C00I H00E 110.0 . . ?
O004 C00I H00I 110.0 . . ?
C00E C00I H00E 110.0 . . ?
C00E C00I H00I 110.0 . . ?
H00E C00I H00I 108.3 . . ?
F001 B00J F002 110.72(10) . . ?
F001 B00J O003 108.61(10) . . ?
F001 B00J N005 110.22(10) . . ?
F002 B00J O003 111.04(10) . . ?
F002 B00J N005 108.08(9) . . ?
O003 B00J N005 108.13(9) . . ?
O004 C00K H00J 109.5 . . ?
O004 C00K H00K 109.5 . . ?
O004 C00K H00L 109.5 . . ?
H00J C00K H00K 109.5 . . ?
H00J C00K H00L 109.5 . . ?
H00K C00K H00L 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O003 C009 C00A C00D -179.97(10) . . . . ?
N005 C00E C00I O004 72.95(12) . . . . ?
C006 C008 C10 C00G -179.66(10) . . . . ?
C006 C008 C00C C00D -1.18(15) . . . . ?
C006 C008 C00C C00F 179.34(10) . . . . ?
C006 C009 C00A C00D -3.04(17) . . . . ?
C007 N005 C00E C00I -94.19(12) . . . . ?
C007 N005 B00J F001 148.59(10) . . . . ?
C007 N005 B00J F002 -90.30(12) . . . . ?
C007 N005 B00J O003 29.99(13) . . . . ?
C007 C006 C008 C10 -10.08(16) . . . . ?
C007 C006 C008 C00C 171.30(9) . . . . ?
C007 C006 C009 O003 7.27(15) . . . . ?
C007 C006 C009 C00A -169.54(10) . . . . ?
C008 C006 C007 N005 172.80(10) . . . . ?
C008 C006 C009 O003 -179.26(9) . . . . ?
C008 C006 C009 C00A 3.93(16) . . . . ?
C008 C10 C00G C00H 0.90(18) . . . . ?
C008 C00C C00D C00A 2.13(17) . . . . ?
C008 C00C C00F C00H -0.12(17) . . . . ?
C009 O003 B00J F001 -156.59(9) . . . . ?
C009 O003 B00J F002 81.44(13) . . . . ?
C009 O003 B00J N005 -36.98(13) . . . . ?
C009 C006 C007 N005 -13.96(15) . . . . ?
C009 C006 C008 C10 176.83(10) . . . . ?
C009 C006 C008 C00C -1.79(15) . . . . ?
C009 C00A C00D C00C -0.04(18) . . . . ?
C10 C008 C00C C00D -179.87(10) . . . . ?
C10 C008 C00C C00F 0.65(15) . . . . ?
C10 C00G C00H C00F -0.35(19) . . . . ?
C00C C008 C10 C00G -1.04(16) . . . . ?
C00C C00F C00H C00G -0.04(18) . . . . ?
C00D C00C C00F C00H -179.60(11) . . . . ?
C00E N005 C007 C006 176.04(9) . . . . ?
C00E N005 B00J F001 -33.64(14) . . . . ?
C00E N005 B00J F002 87.48(11) . . . . ?
C00E N005 B00J O003 -152.23(9) . . . . ?
C00F C00C C00D C00A -178.39(11) . . . . ?
B00J O003 C009 C006 20.63(16) . . . . ?
B00J O003 C009 C00A -162.47(10) . . . . ?
B00J N005 C007 C006 -6.21(15) . . . . ?
B00J N005 C00E C00I 88.05(12) . . . . ?
C00K O004 C00I C00E -177.17(11) . . . . ?

_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 1.135
_oxdiff_exptl_absorpt_empirical_full_min 0.854
####################################################################### 
# 
# 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_exp_1045_auto
_database_code_depnum_ccdc_archive 'CCDC 2298110'
loop_
_audit_author_name
_audit_author_address
'Masahiro Ikeshita'
;Nihon University
Japan
;
_audit_update_record             
;
2023-09-28 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
_audit_creation_date             2023-07-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H14 B F2 N O2'
_chemical_formula_sum            'C14 H14 B F2 N O2'
_chemical_formula_weight         277.07
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C14H14BF2NO2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   12.7885(11)
_cell_length_b                   12.1016(11)
_cell_length_c                   8.5117(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.467(10)
_cell_angle_gamma                90
_cell_volume                     1269.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2642
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      30.1900
_cell_measurement_theta_min      2.3840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_preparation       CH2Cl2/EtOH
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5208
_diffrn_reflns_point_group_measured_fraction_full 0.845
_diffrn_reflns_point_group_measured_fraction_max 0.737
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.409
_diffrn_reflns_theta_min         2.359
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  91.00   0.50    0.50    --   20.00  54.00 150.00  210
  2  ω    -74.00 -42.00   0.50    0.50    --   20.00  54.00-120.00   64
  3  ω    -26.00  63.00   0.50    0.50    --   20.00  54.00-120.00  178
  4  ω    -65.00  98.00   0.50    0.50    --   20.00  54.00 -90.00  326
  5  ω    -58.00 -33.00   0.50    0.50    --   20.00  54.00  30.00   50
  6  ω      1.00  26.00   0.50    0.50    --   20.00  54.00  30.00   50
  7  ω     58.00  83.00   0.50    0.50    --   20.00  54.00  30.00   50
  8  ω    -67.00 -42.00   0.50    0.50    --   20.00  54.00 150.00   50
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0077565000
_diffrn_orient_matrix_UB_12      -0.0572897000
_diffrn_orient_matrix_UB_13      0.0104023000
_diffrn_orient_matrix_UB_21      -0.0555427000
_diffrn_orient_matrix_UB_22      0.0054012000
_diffrn_orient_matrix_UB_23      -0.0427125000
_diffrn_orient_matrix_UB_31      0.0128780000
_diffrn_orient_matrix_UB_32      -0.0110686000
_diffrn_orient_matrix_UB_33      -0.0745148000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.543
_reflns_Friedel_fraction_full    0.689
_reflns_Friedel_fraction_max     0.520
_reflns_number_gt                2513
_reflns_number_total             2822
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Flack x determined using 824 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2822
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.018
_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)+(0.0651P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1013
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C00H(H00I,H00J)
1.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00C(H00C), C00E(H00F), C00F(H00G), C00G(H00H),
 C00I(H00K)
1.c Idealised Me refined as rotating group:
 C00J(H00L,H00M,H00N)
;
_atom_sites_solution_hydrogens   mixed
_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 0.42401(12) 0.69935(12) 0.48161(18) 0.0349(3) Uani 1 1 d . . . . .
F002 F 0.52022(14) 0.76730(11) 0.3155(2) 0.0384(4) Uani 1 1 d . . . . .
O003 O 0.59435(12) 0.62575(13) 0.49338(19) 0.0256(4) Uani 1 1 d . . . . .
O004 O 0.21867(14) 0.50995(14) 0.1946(2) 0.0312(4) Uani 1 1 d . . . . .
N005 N 0.43860(14) 0.58801(16) 0.2550(2) 0.0233(4) Uani 1 1 d . . . . .
C006 C 0.55113(16) 0.44254(17) 0.3952(3) 0.0206(4) Uani 1 1 d . . . . .
C007 C 0.70459(17) 0.47968(18) 0.6312(2) 0.0198(4) Uani 1 1 d . . . . .
C008 C 0.61450(17) 0.51772(18) 0.5053(3) 0.0197(4) Uani 1 1 d . . . . .
C009 C 0.72526(17) 0.36470(19) 0.6461(3) 0.0218(4) Uani 1 1 d . . . . .
C00A C 0.81324(18) 0.32737(19) 0.7735(3) 0.0268(5) Uani 1 1 d . . . . .
H00A H 0.827980 0.250444 0.785675 0.032 Uiso 1 1 calc R U . . .
C00B C 0.57632(17) 0.32750(18) 0.4090(3) 0.0246(4) Uani 1 1 d . . . . .
H00B H 0.534568 0.277105 0.331662 0.029 Uiso 1 1 calc R U . . .
C00C C 0.87769(19) 0.4003(2) 0.8797(3) 0.0284(5) Uani 1 1 d . . . . .
H00C H 0.935926 0.373461 0.965380 0.034 Uiso 1 1 calc R U . . .
C00D C 0.24149(18) 0.62175(19) 0.1664(3) 0.0273(5) Uani 1 1 d . . . . .
C00E C 0.46521(17) 0.48483(18) 0.2653(3) 0.0229(4) Uani 1 1 d . . . . .
H00F H 0.426376 0.435349 0.183828 0.027 Uiso 1 1 calc R U . . .
C00F C 0.77279(18) 0.55382(19) 0.7407(3) 0.0242(4) Uani 1 1 d . . . . .
H00G H 0.759530 0.631060 0.729861 0.029 Uiso 1 1 calc R U . . .
C00G C 0.85808(18) 0.5147(2) 0.8625(3) 0.0273(5) Uani 1 1 d . . . . .
H00H H 0.903913 0.564905 0.935211 0.033 Uiso 1 1 calc R U . . .
C00H C 0.34712(18) 0.6255(2) 0.1197(3) 0.0286(5) Uani 1 1 d . . . . .
H00I H 0.341757 0.577657 0.023517 0.034 Uiso 1 1 calc R U . . .
H00J H 0.360913 0.702007 0.089373 0.034 Uiso 1 1 calc R U . . .
C00I C 0.65928(19) 0.28964(17) 0.5314(3) 0.0249(4) Uani 1 1 d . . . . .
H00K H 0.673855 0.212612 0.541397 0.030 Uiso 1 1 calc R U . . .
C00J C 0.1231(2) 0.5015(2) 0.2493(3) 0.0388(6) Uani 1 1 d . . . . .
H00L H 0.062630 0.537184 0.170314 0.058 Uiso 1 1 calc R U . . .
H00M H 0.135047 0.538027 0.355382 0.058 Uiso 1 1 calc R U . . .
H00N H 0.105967 0.423382 0.260015 0.058 Uiso 1 1 calc R U . . .
B00K B 0.4956(2) 0.6737(2) 0.3891(3) 0.0241(5) Uani 1 1 d . . . . .
H00D H 0.247(2) 0.669(2) 0.264(3) 0.026(7) Uiso 1 1 d . . . . .
H00E H 0.186(3) 0.656(3) 0.079(4) 0.047(9) Uiso 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 B00K 1.392(3) . ?
F002 B00K 1.371(3) . ?
O003 C008 1.331(3) . ?
O003 B00K 1.456(3) . ?
O004 C00D 1.418(3) . ?
O004 C00J 1.423(3) . ?
N005 C00E 1.291(3) . ?
N005 C00H 1.477(3) . ?
N005 B00K 1.570(3) . ?
C006 C008 1.399(3) . ?
C006 C00B 1.427(3) . ?
C006 C00E 1.429(3) . ?
C007 C008 1.425(3) . ?
C007 C009 1.416(3) . ?
C007 C00F 1.414(3) . ?
C009 C00A 1.412(3) . ?
C009 C00I 1.432(3) . ?
C00A H00A 0.9500 . ?
C00A C00C 1.370(3) . ?
C00B H00B 0.9500 . ?
C00B C00I 1.354(3) . ?
C00C H00C 0.9500 . ?
C00C C00G 1.408(3) . ?
C00D C00H 1.507(3) . ?
C00D H00D 1.00(3) . ?
C00D H00E 0.97(3) . ?
C00E H00F 0.9500 . ?
C00F H00G 0.9500 . ?
C00F C00G 1.373(3) . ?
C00G H00H 0.9500 . ?
C00H H00I 0.9900 . ?
C00H H00J 0.9900 . ?
C00I H00K 0.9500 . ?
C00J H00L 0.9800 . ?
C00J H00M 0.9800 . ?
C00J H00N 0.9800 . ?

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 O003 B00K 123.83(17) . . ?
C00D O004 C00J 110.96(18) . . ?
C00E N005 C00H 119.3(2) . . ?
C00E N005 B00K 121.79(19) . . ?
C00H N005 B00K 118.79(17) . . ?
C008 C006 C00B 120.10(19) . . ?
C008 C006 C00E 118.28(19) . . ?
C00B C006 C00E 121.55(19) . . ?
C009 C007 C008 118.63(18) . . ?
C00F C007 C008 121.56(18) . . ?
C00F C007 C009 119.8(2) . . ?
O003 C008 C006 121.44(19) . . ?
O003 C008 C007 118.43(17) . . ?
C006 C008 C007 120.11(17) . . ?
C007 C009 C00I 120.0(2) . . ?
C00A C009 C007 118.3(2) . . ?
C00A C009 C00I 121.6(2) . . ?
C009 C00A H00A 119.5 . . ?
C00C C00A C009 121.1(2) . . ?
C00C C00A H00A 119.5 . . ?
C006 C00B H00B 119.8 . . ?
C00I C00B C006 120.5(2) . . ?
C00I C00B H00B 119.8 . . ?
C00A C00C H00C 119.8 . . ?
C00A C00C C00G 120.4(2) . . ?
C00G C00C H00C 119.8 . . ?
O004 C00D C00H 108.21(19) . . ?
O004 C00D H00D 112.3(16) . . ?
O004 C00D H00E 113(2) . . ?
C00H C00D H00D 109.7(15) . . ?
C00H C00D H00E 108(2) . . ?
H00D C00D H00E 105(2) . . ?
N005 C00E C006 122.2(2) . . ?
N005 C00E H00F 118.9 . . ?
C006 C00E H00F 118.9 . . ?
C007 C00F H00G 119.8 . . ?
C00G C00F C007 120.3(2) . . ?
C00G C00F H00G 119.8 . . ?
C00C C00G H00H 120.0 . . ?
C00F C00G C00C 120.1(2) . . ?
C00F C00G H00H 120.0 . . ?
N005 C00H C00D 111.38(18) . . ?
N005 C00H H00I 109.4 . . ?
N005 C00H H00J 109.4 . . ?
C00D C00H H00I 109.4 . . ?
C00D C00H H00J 109.4 . . ?
H00I C00H H00J 108.0 . . ?
C009 C00I H00K 119.7 . . ?
C00B C00I C009 120.6(2) . . ?
C00B C00I H00K 119.7 . . ?
O004 C00J H00L 109.5 . . ?
O004 C00J H00M 109.5 . . ?
O004 C00J H00N 109.5 . . ?
H00L C00J H00M 109.5 . . ?
H00L C00J H00N 109.5 . . ?
H00M C00J H00N 109.5 . . ?
F001 B00K O003 109.78(19) . . ?
F001 B00K N005 108.07(18) . . ?
F002 B00K F001 109.89(19) . . ?
F002 B00K O003 109.90(19) . . ?
F002 B00K N005 109.39(19) . . ?
O003 B00K N005 109.78(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O004 C00D C00H N005 -64.4(3) . . . . ?
C006 C00B C00I C009 -2.0(3) . . . . ?
C007 C009 C00A C00C -0.4(3) . . . . ?
C007 C009 C00I C00B -0.5(3) . . . . ?
C007 C00F C00G C00C -0.4(3) . . . . ?
C008 O003 B00K F001 99.6(2) . . . . ?
C008 O003 B00K F002 -139.4(2) . . . . ?
C008 O003 B00K N005 -19.1(3) . . . . ?
C008 C006 C00B C00I 2.1(3) . . . . ?
C008 C006 C00E N005 -6.1(3) . . . . ?
C008 C007 C009 C00A -178.61(19) . . . . ?
C008 C007 C009 C00I 2.8(3) . . . . ?
C008 C007 C00F C00G 179.01(19) . . . . ?
C009 C007 C008 O003 179.0(2) . . . . ?
C009 C007 C008 C006 -2.6(3) . . . . ?
C009 C007 C00F C00G -0.8(3) . . . . ?
C009 C00A C00C C00G -0.8(4) . . . . ?
C00A C009 C00I C00B -179.1(2) . . . . ?
C00A C00C C00G C00F 1.2(4) . . . . ?
C00B C006 C008 O003 178.6(2) . . . . ?
C00B C006 C008 C007 0.2(3) . . . . ?
C00B C006 C00E N005 177.1(2) . . . . ?
C00E N005 C00H C00D 91.0(3) . . . . ?
C00E N005 B00K F001 -105.4(2) . . . . ?
C00E N005 B00K F002 135.0(2) . . . . ?
C00E N005 B00K O003 14.3(3) . . . . ?
C00E C006 C008 O003 1.7(3) . . . . ?
C00E C006 C008 C007 -176.61(17) . . . . ?
C00E C006 C00B C00I 178.9(2) . . . . ?
C00F C007 C008 O003 -0.9(3) . . . . ?
C00F C007 C008 C006 177.5(2) . . . . ?
C00F C007 C009 C00A 1.2(3) . . . . ?
C00F C007 C009 C00I -177.3(2) . . . . ?
C00H N005 C00E C006 -178.48(18) . . . . ?
C00H N005 B00K F001 70.3(2) . . . . ?
C00H N005 B00K F002 -49.3(3) . . . . ?
C00H N005 B00K O003 -169.96(17) . . . . ?
C00I C009 C00A C00C 178.1(2) . . . . ?
C00J O004 C00D C00H 176.3(2) . . . . ?
B00K O003 C008 C006 12.3(3) . . . . ?
B00K O003 C008 C007 -169.35(19) . . . . ?
B00K N005 C00E C006 -2.7(3) . . . . ?
B00K N005 C00H C00D -84.9(2) . . . . ?

_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 1.647
_oxdiff_exptl_absorpt_empirical_full_min 0.708
####################################################################### 
# 
# 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_exp_1050_autored
_database_code_depnum_ccdc_archive 'CCDC 2298111'
loop_
_audit_author_name
_audit_author_address
'Masahiro Ikeshita'
;Nihon University
Japan
;
_audit_update_record             
;
2023-09-28 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
_audit_creation_date             2023-06-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H14 B F2 N O2'
_chemical_formula_sum            'C14 H14 B F2 N O2'
_chemical_formula_weight         277.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         C14H14NO2BF2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   24.5191(14)
_cell_length_b                   6.0356(3)
_cell_length_c                   17.3921(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.286(5)
_cell_angle_gamma                90
_cell_volume                     2566.6(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5756
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      29.7200
_cell_measurement_theta_min      2.3630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1152
_exptl_crystal_preparation       CH2Cl2/EtOH
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26908
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.394
_diffrn_reflns_theta_min         2.349
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  84.00   0.50    7.33    --   20.00  54.00  90.00  190
  2  ω    -73.00  40.00   0.50    7.33    --   20.00  54.00 -60.00  226
  3  ω     79.00 106.00   0.50    7.33    --   20.00  54.00 -60.00   54
  4  ω    -64.00 -39.00   0.50    7.33    --   20.00  54.00  30.00   50
  5  ω    -33.00  67.00   0.50    7.33    --   20.00  54.00  30.00  200
  6  ω     74.00  99.00   0.50    7.33    --   20.00  54.00  30.00   50
  7  ω    -49.00 104.00   0.50    7.33    --   20.00  54.00 -30.00  306
  8  ω     16.00  43.00   0.50    7.33    --   20.00  54.00  60.00   54
  9  ω    -61.00 -34.00   0.50    7.33    --   20.00  54.00-150.00   54
 10  ω      8.00  33.00   0.50    7.33    --   20.00  54.00-150.00   50
 11  ω    -57.00 -32.00   0.50    7.33    --   20.00  54.00  90.00   50
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0285163000
_diffrn_orient_matrix_UB_12      0.0170750000
_diffrn_orient_matrix_UB_13      0.0075805000
_diffrn_orient_matrix_UB_21      -0.0034090000
_diffrn_orient_matrix_UB_22      0.0036448000
_diffrn_orient_matrix_UB_23      0.0401158000
_diffrn_orient_matrix_UB_31      0.0041241000
_diffrn_orient_matrix_UB_32      -0.1162074000
_diffrn_orient_matrix_UB_33      0.0023832000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5201
_reflns_number_total             7434
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         7434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      1.015
_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)+(0.0554P)²+0.7761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1324
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00T(H00A,H00B), C00V(H00C,H00D), C00Y(H00E,H00H), C010(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00G), C00I(H00I), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00U(H00U), C00W(H00W),
 C00X(H00X), C00Z(H00Z)
2.c Idealised Me refined as rotating group:
 C013(H01C,H01D,H01E), C014(H01F,H01G,H01H)
;
_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 0.15144(4) 0.83813(14) 0.57340(5) 0.0288(2) Uani 1 1 d . . . . .
F002 F 0.13699(4) 0.76191(15) 0.44588(5) 0.0286(2) Uani 1 1 d . . . . .
F003 F 0.34953(4) 0.20315(15) 0.91848(5) 0.0317(2) Uani 1 1 d . . . . .
F004 F 0.36247(4) 0.26789(15) 1.04737(5) 0.0304(2) Uani 1 1 d . . . . .
O005 O 0.06269(4) 0.77050(17) 0.51980(6) 0.0225(2) Uani 1 1 d . . . . .
O006 O 0.43820(4) 0.23177(17) 0.97731(6) 0.0239(2) Uani 1 1 d . . . . .
O8 O 0.28251(4) 0.6842(2) 0.86324(6) 0.0313(3) Uani 1 1 d . . . . .
N008 N 0.13004(5) 0.46366(19) 0.53738(6) 0.0172(2) Uani 1 1 d . . . . .
O7 O 0.22259(5) 0.3297(2) 0.64646(6) 0.0405(3) Uani 1 1 d . . . . .
N00A N 0.37937(5) 0.56417(19) 0.95924(6) 0.0195(2) Uani 1 1 d . . . . .
C00B C -0.03364(5) 0.4482(2) 0.67287(7) 0.0174(3) Uani 1 1 d . . . . .
C00C C 0.04720(5) 0.4574(2) 0.60049(7) 0.0162(3) Uani 1 1 d . . . . .
C00D C -0.04933(5) 0.6594(2) 0.64167(7) 0.0175(3) Uani 1 1 d . . . . .
C00E C 0.03142(5) 0.6695(2) 0.57019(7) 0.0172(3) Uani 1 1 d . . . . .
C00F C 0.01470(5) 0.3492(2) 0.65036(7) 0.0172(3) Uani 1 1 d . . . . .
H00F H 0.025103 0.206866 0.669588 0.021 Uiso 1 1 calc R U . . .
C00G C -0.01633(6) 0.7660(2) 0.58940(7) 0.0183(3) Uani 1 1 d . . . . .
H00G H -0.027297 0.904806 0.567591 0.022 Uiso 1 1 calc R U . . .
C00H C 0.47174(6) 0.3164(2) 0.92652(8) 0.0193(3) Uani 1 1 d . . . . .
C00I C 0.09641(5) 0.3560(2) 0.57729(7) 0.0175(3) Uani 1 1 d . . . . .
H00I H 0.104361 0.206888 0.591572 0.021 Uiso 1 1 calc R U . . .
C00J C 0.46112(6) 0.5318(2) 0.89483(7) 0.0188(3) Uani 1 1 d . . . . .
C00K C 0.54120(6) 0.5007(2) 0.82114(8) 0.0202(3) Uani 1 1 d . . . . .
C00L C 0.55203(6) 0.2880(2) 0.85450(8) 0.0202(3) Uani 1 1 d . . . . .
C00M C 0.49564(6) 0.6204(2) 0.84344(8) 0.0209(3) Uani 1 1 d . . . . .
H00M H 0.488506 0.764186 0.822863 0.025 Uiso 1 1 calc R U . . .
C00N C -0.06665(6) 0.3445(2) 0.72633(8) 0.0211(3) Uani 1 1 d . . . . .
H00N H -0.056659 0.202991 0.746761 0.025 Uiso 1 1 calc R U . . .
C00O C 0.41539(6) 0.6558(2) 0.91936(8) 0.0198(3) Uani 1 1 d . . . . .
H00O H 0.411706 0.807924 0.905899 0.024 Uiso 1 1 calc R U . . .
C00P C -0.12786(6) 0.6568(3) 0.71807(8) 0.0259(3) Uani 1 1 d . . . . .
H00P H -0.159605 0.727624 0.734425 0.031 Uiso 1 1 calc R U . . .
C00Q C 0.51689(6) 0.2000(2) 0.90793(8) 0.0205(3) Uani 1 1 d . . . . .
H00Q H 0.524670 0.059711 0.930969 0.025 Uiso 1 1 calc R U . . .
C00R C -0.11254(6) 0.4468(3) 0.74846(8) 0.0247(3) Uani 1 1 d . . . . .
H00R H -0.134260 0.376716 0.784377 0.030 Uiso 1 1 calc R U . . .
C00S C -0.09772(6) 0.7595(3) 0.66557(8) 0.0221(3) Uani 1 1 d . . . . .
H00S H -0.109195 0.898991 0.644855 0.027 Uiso 1 1 calc R U . . .
C00T C 0.18084(6) 0.3578(2) 0.51577(8) 0.0227(3) Uani 1 1 d . . . . .
H00A H 0.188544 0.405300 0.463184 0.027 Uiso 1 1 calc R U . . .
H00B H 0.176181 0.194882 0.515314 0.027 Uiso 1 1 calc R U . . .
C00U C 0.57632(6) 0.5853(3) 0.76674(8) 0.0257(3) Uani 1 1 d . . . . .
H00U H 0.569461 0.727437 0.744626 0.031 Uiso 1 1 calc R U . . .
C00V C 0.33303(6) 0.6939(2) 0.98461(8) 0.0238(3) Uani 1 1 d . . . . .
H00C H 0.339584 0.853432 0.975780 0.029 Uiso 1 1 calc R U . . .
H00D H 0.330261 0.671468 1.040568 0.029 Uiso 1 1 calc R U . . .
C00W C 0.59796(6) 0.1668(3) 0.83200(8) 0.0261(3) Uani 1 1 d . . . . .
H00W H 0.606010 0.025373 0.853957 0.031 Uiso 1 1 calc R U . . .
C00X C 0.61989(6) 0.4638(3) 0.74599(8) 0.0290(4) Uani 1 1 d . . . . .
H00X H 0.643023 0.521206 0.709337 0.035 Uiso 1 1 calc R U . . .
C00Y C 0.28001(6) 0.6256(3) 0.94140(8) 0.0247(3) Uani 1 1 d . . . . .
H00E H 0.274673 0.463680 0.946088 0.030 Uiso 1 1 calc R U . . .
H00H H 0.248872 0.701601 0.963182 0.030 Uiso 1 1 calc R U . . .
C00Z C 0.63061(6) 0.2525(3) 0.77898(9) 0.0300(4) Uani 1 1 d . . . . .
H00Z H 0.660926 0.169040 0.764086 0.036 Uiso 1 1 calc R U . . .
C010 C 0.22872(6) 0.4200(3) 0.57218(9) 0.0277(3) Uani 1 1 d . . . . .
H01A H 0.263089 0.364287 0.552715 0.033 Uiso 1 1 calc R U . . .
H01B H 0.231316 0.583328 0.575995 0.033 Uiso 1 1 calc R U . . .
B011 B 0.11980(7) 0.7174(3) 0.51776(9) 0.0196(3) Uani 1 1 d . . . . .
B012 B 0.38232(7) 0.3072(3) 0.97656(9) 0.0220(3) Uani 1 1 d . . . . .
C013 C 0.25334(8) 0.1383(3) 0.66253(11) 0.0450(5) Uani 1 1 d . . . . .
H01C H 0.240619 0.020255 0.626891 0.068 Uiso 1 1 calc R U . . .
H01D H 0.248974 0.091223 0.715648 0.068 Uiso 1 1 calc R U . . .
H01E H 0.292008 0.169141 0.656343 0.068 Uiso 1 1 calc R U . . .
C014 C 0.23660(8) 0.6033(4) 0.81790(11) 0.0559(6) Uani 1 1 d . . . . .
H01F H 0.239616 0.644571 0.763884 0.084 Uiso 1 1 calc R U . . .
H01G H 0.203194 0.667718 0.836076 0.084 Uiso 1 1 calc R U . . .
H01H H 0.235130 0.441615 0.822287 0.084 Uiso 1 1 calc R U . . .


_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 B011 1.3989(18) . ?
F002 B011 1.3752(17) . ?
F003 B012 1.3926(19) . ?
F004 B012 1.3782(18) . ?
O005 C00E 1.3521(15) . ?
O005 B011 1.4395(19) . ?
O006 C00H 1.3514(16) . ?
O006 B012 1.443(2) . ?
O8 C00Y 1.4105(17) . ?
O8 C014 1.412(2) . ?
N008 C00I 1.2921(16) . ?
N008 C00T 1.4734(17) . ?
N008 B011 1.5851(19) . ?
O7 C010 1.4202(18) . ?
O7 C013 1.396(2) . ?
N00A C00O 1.2879(17) . ?
N00A C00V 1.4744(18) . ?
N00A B012 1.581(2) . ?
C00B C00D 1.4271(19) . ?
C00B C00F 1.4084(18) . ?
C00B C00N 1.4225(18) . ?
C00C C00E 1.4268(18) . ?
C00C C00F 1.3845(17) . ?
C00C C00I 1.4373(18) . ?
C00D C00G 1.4162(18) . ?
C00D C00S 1.4210(18) . ?
C00E C00G 1.3712(18) . ?
C00F H00F 0.9500 . ?
C00G H00G 0.9500 . ?
C00H C00J 1.4284(19) . ?
C00H C00Q 1.3700(19) . ?
C00I H00I 0.9500 . ?
C00J C00M 1.3835(18) . ?
C00J C00O 1.4391(19) . ?
C00K C00L 1.425(2) . ?
C00K C00M 1.409(2) . ?
C00K C00U 1.4211(19) . ?
C00L C00Q 1.4169(19) . ?
C00L C00W 1.422(2) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00N C00R 1.364(2) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00R 1.413(2) . ?
C00P C00S 1.366(2) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T H00A 0.9900 . ?
C00T H00B 0.9900 . ?
C00T C010 1.520(2) . ?
C00U H00U 0.9500 . ?
C00U C00X 1.366(2) . ?
C00V H00C 0.9900 . ?
C00V H00D 0.9900 . ?
C00V C00Y 1.510(2) . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.367(2) . ?
C00X H00X 0.9500 . ?
C00X C00Z 1.415(2) . ?
C00Y H00E 0.9900 . ?
C00Y H00H 0.9900 . ?
C00Z H00Z 0.9500 . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C013 H01C 0.9800 . ?
C013 H01D 0.9800 . ?
C013 H01E 0.9800 . ?
C014 H01F 0.9800 . ?
C014 H01G 0.9800 . ?
C014 H01H 0.9800 . ?

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
C00E O005 B011 121.03(11) . . ?
C00H O006 B012 119.92(11) . . ?
C00Y O8 C014 111.16(13) . . ?
C00I N008 C00T 120.31(12) . . ?
C00I N008 B011 120.29(11) . . ?
C00T N008 B011 119.17(11) . . ?
C013 O7 C010 114.02(13) . . ?
C00O N00A C00V 120.52(12) . . ?
C00O N00A B012 120.04(12) . . ?
C00V N00A B012 119.31(12) . . ?
C00F C00B C00D 118.79(12) . . ?
C00F C00B C00N 121.80(13) . . ?
C00N C00B C00D 119.41(12) . . ?
C00E C00C C00I 119.24(12) . . ?
C00F C00C C00E 120.10(12) . . ?
C00F C00C C00I 120.64(12) . . ?
C00G C00D C00B 119.95(12) . . ?
C00G C00D C00S 121.61(13) . . ?
C00S C00D C00B 118.43(12) . . ?
O005 C00E C00C 119.51(12) . . ?
O005 C00E C00G 120.15(12) . . ?
C00G C00E C00C 120.28(12) . . ?
C00B C00F H00F 119.7 . . ?
C00C C00F C00B 120.66(12) . . ?
C00C C00F H00F 119.7 . . ?
C00D C00G H00G 119.9 . . ?
C00E C00G C00D 120.16(12) . . ?
C00E C00G H00G 119.9 . . ?
O006 C00H C00J 119.60(12) . . ?
O006 C00H C00Q 120.16(12) . . ?
C00Q C00H C00J 120.19(13) . . ?
N008 C00I C00C 121.30(12) . . ?
N008 C00I H00I 119.3 . . ?
C00C C00I H00I 119.3 . . ?
C00H C00J C00O 118.86(12) . . ?
C00M C00J C00H 119.89(13) . . ?
C00M C00J C00O 121.21(13) . . ?
C00M C00K C00L 118.50(13) . . ?
C00M C00K C00U 122.10(14) . . ?
C00U C00K C00L 119.41(14) . . ?
C00Q C00L C00K 120.05(13) . . ?
C00Q C00L C00W 121.37(14) . . ?
C00W C00L C00K 118.57(13) . . ?
C00J C00M C00K 121.03(13) . . ?
C00J C00M H00M 119.5 . . ?
C00K C00M H00M 119.5 . . ?
C00B C00N H00N 119.8 . . ?
C00R C00N C00B 120.46(14) . . ?
C00R C00N H00N 119.8 . . ?
N00A C00O C00J 121.14(13) . . ?
N00A C00O H00O 119.4 . . ?
C00J C00O H00O 119.4 . . ?
C00R C00P H00P 119.5 . . ?
C00S C00P H00P 119.5 . . ?
C00S C00P C00R 121.01(14) . . ?
C00H C00Q C00L 120.27(13) . . ?
C00H C00Q H00Q 119.9 . . ?
C00L C00Q H00Q 119.9 . . ?
C00N C00R C00P 120.16(13) . . ?
C00N C00R H00R 119.9 . . ?
C00P C00R H00R 119.9 . . ?
C00D C00S H00S 119.7 . . ?
C00P C00S C00D 120.52(14) . . ?
C00P C00S H00S 119.7 . . ?
N008 C00T H00A 109.5 . . ?
N008 C00T H00B 109.5 . . ?
N008 C00T C010 110.82(12) . . ?
H00A C00T H00B 108.1 . . ?
C010 C00T H00A 109.5 . . ?
C010 C00T H00B 109.5 . . ?
C00K C00U H00U 119.8 . . ?
C00X C00U C00K 120.49(15) . . ?
C00X C00U H00U 119.8 . . ?
N00A C00V H00C 109.4 . . ?
N00A C00V H00D 109.4 . . ?
N00A C00V C00Y 111.11(12) . . ?
H00C C00V H00D 108.0 . . ?
C00Y C00V H00C 109.4 . . ?
C00Y C00V H00D 109.4 . . ?
C00L C00W H00W 119.8 . . ?
C00Z C00W C00L 120.45(15) . . ?
C00Z C00W H00W 119.8 . . ?
C00U C00X H00X 119.9 . . ?
C00U C00X C00Z 120.13(14) . . ?
C00Z C00X H00X 119.9 . . ?
O8 C00Y C00V 108.26(12) . . ?
O8 C00Y H00E 110.0 . . ?
O8 C00Y H00H 110.0 . . ?
C00V C00Y H00E 110.0 . . ?
C00V C00Y H00H 110.0 . . ?
H00E C00Y H00H 108.4 . . ?
C00W C00Z C00X 120.94(15) . . ?
C00W C00Z H00Z 119.5 . . ?
C00X C00Z H00Z 119.5 . . ?
O7 C010 C00T 111.30(13) . . ?
O7 C010 H01A 109.4 . . ?
O7 C010 H01B 109.4 . . ?
C00T C010 H01A 109.4 . . ?
C00T C010 H01B 109.4 . . ?
H01A C010 H01B 108.0 . . ?
F001 B011 O005 110.93(12) . . ?
F001 B011 N008 106.47(11) . . ?
F002 B011 F001 109.59(12) . . ?
F002 B011 O005 110.11(12) . . ?
F002 B011 N008 109.27(12) . . ?
O005 B011 N008 110.39(11) . . ?
F003 B012 O006 111.14(13) . . ?
F003 B012 N00A 106.77(12) . . ?
F004 B012 F003 110.32(13) . . ?
F004 B012 O006 109.64(12) . . ?
F004 B012 N00A 108.96(12) . . ?
O006 B012 N00A 109.95(12) . . ?
O7 C013 H01C 109.5 . . ?
O7 C013 H01D 109.5 . . ?
O7 C013 H01E 109.5 . . ?
H01C C013 H01D 109.5 . . ?
H01C C013 H01E 109.5 . . ?
H01D C013 H01E 109.5 . . ?
O8 C014 H01F 109.5 . . ?
O8 C014 H01G 109.5 . . ?
O8 C014 H01H 109.5 . . ?
H01F C014 H01G 109.5 . . ?
H01F C014 H01H 109.5 . . ?
H01G C014 H01H 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O005 C00E C00G C00D 179.46(12) . . . . ?
O006 C00H C00J C00M 179.31(12) . . . . ?
O006 C00H C00J C00O 1.41(19) . . . . ?
O006 C00H C00Q C00L 179.79(12) . . . . ?
N008 C00T C010 O7 66.74(16) . . . . ?
N00A C00V C00Y O8 -66.18(16) . . . . ?
C00B C00D C00G C00E -1.7(2) . . . . ?
C00B C00D C00S C00P 1.0(2) . . . . ?
C00B C00N C00R C00P 0.3(2) . . . . ?
C00C C00E C00G C00D 2.3(2) . . . . ?
C00D C00B C00F C00C 1.72(19) . . . . ?
C00D C00B C00N C00R -0.8(2) . . . . ?
C00E O005 B011 F001 -83.86(15) . . . . ?
C00E O005 B011 F002 154.65(12) . . . . ?
C00E O005 B011 N008 33.91(17) . . . . ?
C00E C00C C00F C00B -1.1(2) . . . . ?
C00E C00C C00I N008 8.7(2) . . . . ?
C00F C00B C00D C00G -0.33(19) . . . . ?
C00F C00B C00D C00S -179.08(12) . . . . ?
C00F C00B C00N C00R 178.41(13) . . . . ?
C00F C00C C00E O005 -178.09(12) . . . . ?
C00F C00C C00E C00G -0.9(2) . . . . ?
C00F C00C C00I N008 -172.70(12) . . . . ?
C00G C00D C00S C00P -177.73(13) . . . . ?
C00H O006 B012 F003 80.25(16) . . . . ?
C00H O006 B012 F004 -157.52(12) . . . . ?
C00H O006 B012 N00A -37.75(17) . . . . ?
C00H C00J C00M C00K 0.5(2) . . . . ?
C00H C00J C00O N00A -11.0(2) . . . . ?
C00I N008 C00T C010 -96.50(15) . . . . ?
C00I N008 B011 F001 96.28(14) . . . . ?
C00I N008 B011 F002 -145.44(12) . . . . ?
C00I N008 B011 O005 -24.21(17) . . . . ?
C00I C00C C00E O005 0.53(19) . . . . ?
C00I C00C C00E C00G 177.73(13) . . . . ?
C00I C00C C00F C00B -179.74(12) . . . . ?
C00J C00H C00Q C00L -2.9(2) . . . . ?
C00K C00L C00Q C00H 1.4(2) . . . . ?
C00K C00L C00W C00Z -0.6(2) . . . . ?
C00K C00U C00X C00Z -0.4(2) . . . . ?
C00L C00K C00M C00J -1.8(2) . . . . ?
C00L C00K C00U C00X 0.5(2) . . . . ?
C00L C00W C00Z C00X 0.7(2) . . . . ?
C00M C00J C00O N00A 171.08(13) . . . . ?
C00M C00K C00L C00Q 0.92(19) . . . . ?
C00M C00K C00L C00W 179.93(13) . . . . ?
C00M C00K C00U C00X -179.46(14) . . . . ?
C00N C00B C00D C00G 178.94(12) . . . . ?
C00N C00B C00D C00S 0.19(19) . . . . ?
C00N C00B C00F C00C -177.53(12) . . . . ?
C00O N00A C00V C00Y 109.33(15) . . . . ?
C00O N00A B012 F003 -92.80(15) . . . . ?
C00O N00A B012 F004 148.05(12) . . . . ?
C00O N00A B012 O006 27.87(18) . . . . ?
C00O C00J C00M C00K 178.31(12) . . . . ?
C00Q C00H C00J C00M 1.9(2) . . . . ?
C00Q C00H C00J C00O -175.97(13) . . . . ?
C00Q C00L C00W C00Z 178.44(13) . . . . ?
C00R C00P C00S C00D -1.6(2) . . . . ?
C00S C00D C00G C00E 177.04(13) . . . . ?
C00S C00P C00R C00N 0.9(2) . . . . ?
C00T N008 C00I C00C 178.61(12) . . . . ?
C00T N008 B011 F001 -78.17(14) . . . . ?
C00T N008 B011 F002 40.11(17) . . . . ?
C00T N008 B011 O005 161.34(11) . . . . ?
C00U C00K C00L C00Q -179.03(12) . . . . ?
C00U C00K C00L C00W -0.02(19) . . . . ?
C00U C00K C00M C00J 178.11(13) . . . . ?
C00U C00X C00Z C00W -0.2(2) . . . . ?
C00V N00A C00O C00J 179.40(12) . . . . ?
C00V N00A B012 F003 83.06(15) . . . . ?
C00V N00A B012 F004 -36.09(17) . . . . ?
C00V N00A B012 O006 -156.27(12) . . . . ?
C00W C00L C00Q C00H -177.55(13) . . . . ?
B011 O005 C00E C00C -23.84(19) . . . . ?
B011 O005 C00E C00G 158.95(13) . . . . ?
B011 N008 C00I C00C 4.22(19) . . . . ?
B011 N008 C00T C010 77.96(15) . . . . ?
B012 O006 C00H C00J 25.09(19) . . . . ?
B012 O006 C00H C00Q -157.53(13) . . . . ?
B012 N00A C00O C00J -4.79(19) . . . . ?
B012 N00A C00V C00Y -66.51(16) . . . . ?
C013 O7 C010 C00T 100.62(17) . . . . ?
C014 O8 C00Y C00V 173.60(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 1.273
_oxdiff_exptl_absorpt_empirical_full_min 0.761
