# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_cs2643
_database_code_depnum_ccdc_archive 'CCDC 2120882'
loop_
_audit_author_name
_audit_author_address
'Carla Slebodnick'
;Virginia Polytechnic Institute and State University
United States of America
;
_audit_update_record             
;
2021-11-08 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;
_audit_creation_date             2021-01-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
jbowen9@vt.edu
slebod@vt.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H8 B F3 K N O'
_chemical_formula_sum            'C10 H8 B F3 K N O'
_chemical_formula_weight         265.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H8 B F3 K N O'
_chemical_oxdiff_usercomment     'Johnathan Bowen/Santos (JMB-05-071)'
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'
K K 0.3868 1.0657 '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                   18.55436(11)
_cell_length_b                   7.90140(4)
_cell_length_c                   8.22574(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.6760(6)
_cell_angle_gamma                90
_cell_volume                     1176.545(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25413
_cell_measurement_temperature    99.98(11)
_cell_measurement_theta_max      77.7120
_cell_measurement_theta_min      4.8720
_shelx_estimated_absorpt_T_max   0.758
_shelx_estimated_absorpt_T_min   0.473
_exptl_absorpt_coefficient_mu    4.187
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.325
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    1.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             536
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0372
1 0 0 0.0372
0 -1 1 0.0978
0 1 -1 0.0978
0 -1 -1 0.1012
0 0 1 0.0898
0 0 -1 0.0898
-1 1 1 0.0798

_exptl_crystal_recrystallization_method 'crystallized from CH3CN / Et2O'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9998 -0.0003 -0.0002 0.0439 0.0704 -0.0186
0.9998 0.0003 0.0002 -0.0439 -0.0704 0.0186
-0.0001 -0.9999 0.9999 -0.2228 0.1166 0.1078
0.0001 0.9999 -0.9999 0.2228 -0.1166 -0.1078
0.0015 -1.0004 -1.0002 -0.1009 0.0480 -0.2499
-0.0008 0.0002 1.0001 -0.0609 0.0343 0.1788
0.0008 -0.0002 -1.0001 0.0609 -0.0343 -0.1788
-1.0013 1.0000 1.0001 0.1449 0.0225 0.2313

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            32096
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.077
_diffrn_reflns_theta_min         2.441
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00  51.00   0.50    0.05    --   44.00  65.00 -62.61   52
  2  ω     12.00  39.00   0.50    0.05    --   36.00  78.00 -95.53   54
  3  ω     11.00  36.00   0.50    0.05    --   36.00  79.00  17.18   50
  4  ω     31.00  87.00   0.50    0.05    --   46.62  57.00  30.00  112
  5  ω     28.00  54.00   0.50    0.05    --   48.00  69.00 128.81   52
  6  ω     33.00  76.00   0.50    0.05    --   46.62  38.00  90.00   86
  7  ω     73.00 102.00   0.50    0.25    --  110.00 -77.00 120.00   58
  8  ω     56.00  83.00   0.50    0.25    --  110.00 -77.00  90.00   54
  9  ω     41.00  66.00   0.50    0.25    --  110.00 -77.00 120.00   50
 10  ω     72.00 103.00   0.50    0.25    --  110.00 -77.00   0.00   62
 11  ω     44.00  70.00   0.50    0.25    --  110.00 -77.00 -90.00   52
 12  ω     65.00  93.00   0.50    0.25    --  110.00 -77.00-120.00   56
 13  ω     48.00  82.00   0.50    0.25    --  110.00 -77.00-180.00   68
 14  ω     39.00  68.00   0.50    0.25    --  110.00 -61.00-150.00   58
 15  ω     40.00  93.00   0.50    0.25    --  110.00 -77.00-150.00  106
 16  ω     39.00  69.00   0.50    0.25    --  110.00 -61.00-120.00   60
 17  ω    -25.00  41.00   0.50    0.05    --   46.62 -38.00-120.00  132
 18  ω     38.00  68.00   0.50    0.25    --  110.00 -77.00   0.00   60
 19  ω     39.00  65.00   0.50    0.25    --  110.00 -61.00  90.00   52
 20  ω    111.00 141.00   0.50    0.25    --  110.00  30.00  90.00   60
 21  ω    130.00 178.00   0.50    0.25    --  110.00  77.00  90.00   96
 22  ω     86.00 165.00   0.50    0.25    --  110.00  77.00  60.00  158
 23  ω     86.00 112.00   0.50    0.25    --  110.00  77.00  90.00   52
 24  ω     87.00 113.00   0.50    0.25    --  110.00  77.00  30.00   52
 25  ω     86.00 114.00   0.50    0.25    --  110.00  77.00 -30.00   56
 26  ω    130.00 156.00   0.50    0.25    --  110.00  77.00 -30.00   52
 27  ω    124.00 178.00   0.50    0.25    --  110.00  77.00 -60.00  108
 28  ω     86.00 114.00   0.50    0.25    --  110.00  77.00-180.00   56
 29  ω     88.00 134.00   0.50    0.25    --  110.00  77.00-150.00   92
 30  ω    121.00 147.00   0.50    0.25    --  110.00  77.00-120.00   52
 31  ω     88.00 115.00   0.50    0.25    --  110.00  77.00-120.00   54
 32  ω     86.00 112.00   0.50    0.25    --  110.00  77.00 -60.00   52
 33  ω    153.00 178.00   0.50    0.25    --  110.00  77.00 -90.00   50
 34  ω    138.00 176.00   0.50    0.25    --  110.00  77.00   0.00   76
 35  ω     86.00 130.00   0.50    0.25    --  110.00  77.00 150.00   88
 36  ω    136.00 175.00   0.50    0.25    --  110.00  77.00 150.00   78
 37  ω     39.00  84.00   0.50    0.05    --   60.00  70.00 137.74   90
 38  ω     86.00 112.00   0.50    0.25    --  110.00  77.00   0.00   52
 39  ω     83.00 114.00   0.50    0.25    --  104.00  75.00 -99.32   62
 40  ω     87.00 141.00   0.50    0.25    --  110.00  77.00 -90.00  108
 41  ω    144.00 178.00   0.50    0.25    --  110.00  77.00-180.00   68
 42  ω     34.00  70.00   0.50    0.05    --   52.00  68.00-179.06   72
 43  ω     37.00  63.00   0.50    0.05    --   56.00  69.00-131.06   52
 44  ω     36.00  67.00   0.50    0.05    --   56.00  69.00 -68.91   62
 45  ω     36.00  62.00   0.50    0.05    --   56.00  67.00  22.04   52
 46  ω     42.00  70.00   0.50    0.05    --   60.00  65.00  80.02   56
 47  ω     94.00 146.00   0.50    0.25    --  110.00  61.00 120.00  104
 48  ω     95.00 145.00   0.50    0.25    --  110.00  61.00  30.00  100
 49  ω    130.00 168.00   0.50    0.25    --  110.00  61.00 -30.00   76
 50  ω    145.00 170.00   0.50    0.25    --  110.00  61.00 -60.00   50
 51  ω     93.00 119.00   0.50    0.25    --  110.00  61.00-150.00   52
 52  ω    125.00 166.00   0.50    0.25    --  110.00  61.00-150.00   82
 53  ω    149.00 176.00   0.50    0.25    --  110.00  61.00-120.00   54
 54  ω     97.00 143.00   0.50    0.25    --  110.00  61.00-120.00   92
 55  ω     93.00 126.00   0.50    0.25    --  110.00  61.00 -60.00   66
 56  ω     94.00 125.00   0.50    0.25    --  110.00  61.00 -30.00   62
 57  ω    153.00 178.00   0.50    0.25    --  110.00  61.00  30.00   50
 58  ω     95.00 169.00   0.50    0.25    --  110.00  61.00 150.00  148
 59  ω    132.00 163.00   0.50    0.25    --  110.00  45.00 150.00   62
 60  ω     94.00 161.00   0.50    0.25    --  110.00  61.00  60.00  134
 61  ω     96.00 126.00   0.50    0.25    --  110.00  45.00 150.00   60
 62  ω     93.00 141.00   0.50    0.25    --  110.00  61.00   0.00   96
 63  ω    147.00 175.00   0.50    0.25    --  110.00  61.00   0.00   56
 64  ω    149.00 175.00   0.50    0.25    --  110.00  45.00  30.00   52
 65  ω     96.00 156.00   0.50    0.25    --  110.00  45.00 120.00  120
 66  ω    130.00 156.00   0.50    0.25    --  110.00  45.00 -30.00   52
 67  ω     96.00 124.00   0.50    0.25    --  110.00  45.00 -30.00   56
 68  ω    104.00 144.00   0.50    0.25    --  110.00  45.00  30.00   80
 69  ω    142.00 168.00   0.50    0.25    --  110.00  30.00  90.00   52
 70  ω    105.00 177.00   0.50    0.25    --  110.00  45.00 -90.00  144
 71  ω     95.00 135.00   0.50    0.25    --  110.00  61.00-180.00   80
 72  ω    124.00 150.00   0.50    0.25    --  110.00 127.00-156.27   52
 73  ω     97.00 139.00   0.50    0.25    --  110.00 125.00   0.00   84
 74  ω    148.00 178.00   0.50    0.25    --  110.00 125.00   0.00   60
 75  ω    111.00 158.00   0.50    0.25    --  110.00 125.00  60.00   94
 76  ω     95.00 148.00   0.50    0.25    --  110.00 125.00 150.00  106
 77  ω    133.00 168.00   0.50    0.25    --  110.00 109.00 105.00   70
 78  ω     39.00  66.00   0.50    0.25    --  110.00 -94.00   0.00   54
 79  ω     34.00  95.50   0.50    0.05    --   46.62-125.00  90.00  123
 80  ω     86.00 112.00   0.50    0.25    --  110.00-125.00-120.00   52
 81  ω     82.00 112.00   0.50    0.25    --  110.00-125.00-180.00   60
 82  ω     50.00  79.00   0.50    0.25    --  110.00-125.00-180.00   58
 83  ω     38.00  67.00   0.50    0.25    --  110.00-125.00-120.00   58
 84  ω     79.00 112.00   0.50    0.25    --  110.00-125.00 -90.00   66
 85  ω     77.00 112.00   0.50    0.25    --  110.00-125.00 -30.00   70
 86  ω     63.00 112.00   0.50    0.25    --  110.00-125.00   0.00   98
 87  ω     81.00 108.00   0.50    0.25    --  110.00-109.00  10.00   54
 88  ω     39.00  88.00   0.50    0.25    --  110.00 -94.00 -30.00   98
 89  ω     77.00 112.00   0.50    0.25    --  110.00-125.00 120.00   70
 90  ω     39.00  75.00   0.50    0.25    --  110.00-125.00 120.00   72
 91  ω     40.00  75.00   0.50    0.25    --  110.00 -94.00  90.00   70
 92  ω     78.00 106.00   0.50    0.25    --  110.00 -94.00  90.00   56
 93  ω     22.00  57.00   0.50    0.05    --   46.62-109.00  10.00   70
 94  ω     81.00 106.00   0.50    0.25    --  110.00 -94.00-180.00   50
 95  ω     46.00  72.00   0.50    0.25    --  110.00 -94.00-180.00   52
 96  ω     72.00 100.00   0.50    0.25    --  110.00 -94.00   0.00   56
 97  ω     38.00  70.00   0.50    0.25    --  110.00 -94.00  60.00   64
 98  ω      4.00  29.00   0.50    0.05    --   32.00  86.00-122.30   50
 99  ω    -59.00 -32.00   0.50    0.05    --   16.00 166.00 -71.53   54
100  ω    -71.00 -15.00   0.50    0.25    --  -88.50  61.00  60.00  112
101  ω    -74.00 -49.00   0.50    0.25    --  -88.50 109.00 105.00   50
102  ω    -82.00  -9.00   0.50    0.05    --  -46.62 109.00 105.00  146
103  ω     -1.00  27.00   0.50    0.05    --   28.00  89.00 129.53   56
104  ω    -28.00  27.00   0.50    0.05    --  -46.62  19.00-150.00  110
105  ω   -118.00 -72.00   0.50    0.05    --  -46.62 -19.00 -90.00   92
106  ω   -101.00 -70.00   0.50    0.25    --  -88.50 -69.00-139.23   62
107  ω    -65.00 -39.00   0.50    0.05    --  -60.00 -69.00-118.57   52
108  ω    -65.00 -39.00   0.50    0.05    --  -56.00 -70.00 -66.20   52
109  ω    -78.00 -52.00   0.50    0.25    --  -72.00 -68.00 -60.76   52
110  ω   -150.00-124.00   0.50    0.25    --  -88.50 -69.00-139.23   52
111  ω    -95.00 -69.00   0.50    0.25    --  -88.50 -68.00 -70.21   52
112  ω    -93.00 -68.00   0.50    0.25    --  -88.50 -68.00  -7.60   50
113  ω    -63.00 -37.00   0.50    0.05    --  -56.00 -70.00  -0.85   52
114  ω    -81.00 -45.00   0.50    0.05    --  -64.00 -68.00  48.35   72
115  ω   -100.00 -68.00   0.50    0.25    --  -88.50 -69.00 128.95   64
116  ω    -76.00 -40.00   0.50    0.05    --  -60.00 -67.00 158.31   72
117  ω   -131.00 -97.00   0.50    0.05    --  -60.00 -67.00 158.31   68
118  ω    -80.00 -69.50   0.50    0.25    --  -68.00 -67.00 142.16   21
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0439884000
_diffrn_orient_matrix_UB_12      0.1618411000
_diffrn_orient_matrix_UB_13      -0.0610149000
_diffrn_orient_matrix_UB_21      -0.0704318000
_diffrn_orient_matrix_UB_22      -0.0823382000
_diffrn_orient_matrix_UB_23      0.0342730000
_diffrn_orient_matrix_UB_31      0.0185357000
_diffrn_orient_matrix_UB_32      0.0710356000
_diffrn_orient_matrix_UB_33      0.1787913000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2495
_reflns_number_total             2515
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.17
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²+0.5392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0632
_refine_special_details          
;
The final refinement model involved anisotropic displacement parameters
for non-hydrogen atoms and a riding model for all hydrogen atoms.
;
_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:
 C2(H2), C5(H5), C6(H6), C8(H8), C9(H9)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_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
F1 F 0.55674(3) 0.64944(9) 0.47899(8) 0.01602(15) Uani 1 1 d . . . . .
F2 F 0.59445(4) 0.57071(9) 0.74884(8) 0.01774(15) Uani 1 1 d . . . . .
F3 F 0.61706(4) 0.39887(9) 0.54460(9) 0.02085(16) Uani 1 1 d . . . . .
O1 O 0.95631(5) 0.31074(13) 0.58716(12) 0.0258(2) Uani 1 1 d . . . . .
N1 N 0.58684(6) 1.02768(12) 0.63181(12) 0.0176(2) Uani 1 1 d . . . . .
C1 C 0.63562(6) 0.94088(14) 0.62273(13) 0.0151(2) Uani 1 1 d . . . . .
C2 C 0.69804(6) 0.83662(15) 0.61534(14) 0.0157(2) Uani 1 1 d . . . . .
H2 H 0.744499 0.889065 0.619772 0.019 Uiso 1 1 calc R U . . .
C3 C 0.69310(6) 0.66632(14) 0.60231(13) 0.0134(2) Uani 1 1 d . . . . .
C4 C 0.76145(6) 0.57090(15) 0.59874(14) 0.0151(2) Uani 1 1 d . . . . .
C5 C 0.81433(6) 0.63331(15) 0.51494(14) 0.0173(2) Uani 1 1 d . . . . .
H5 H 0.806024 0.738916 0.458735 0.021 Uiso 1 1 calc R U . . .
C6 C 0.87824(6) 0.54383(16) 0.51279(15) 0.0201(2) Uani 1 1 d . . . . .
H6 H 0.913102 0.587545 0.454629 0.024 Uiso 1 1 calc R U . . .
C7 C 0.89138(6) 0.38941(16) 0.59613(15) 0.0195(2) Uani 1 1 d . . . . .
C8 C 0.84022(7) 0.32500(16) 0.68076(15) 0.0201(2) Uani 1 1 d . . . . .
H8 H 0.849218 0.220432 0.738659 0.024 Uiso 1 1 calc R U . . .
C9 C 0.77566(6) 0.41536(15) 0.67978(15) 0.0185(2) Uani 1 1 d . . . . .
H9 H 0.740367 0.369876 0.735770 0.022 Uiso 1 1 calc R U . . .
C10 C 0.96893(8) 0.1462(2) 0.65976(18) 0.0312(3) Uani 1 1 d . . . . .
H10A H 0.929629 0.069382 0.604696 0.047 Uiso 1 1 calc R U . . .
H10B H 0.969063 0.152823 0.778797 0.047 Uiso 1 1 calc R U . . .
H10C H 1.016766 0.103498 0.645613 0.047 Uiso 1 1 calc R U . . .
B1 B 0.61486(7) 0.56874(16) 0.59251(15) 0.0129(2) Uani 1 1 d . . . . .
K1 K 0.52960(2) 0.21703(3) 0.31454(3) 0.01276(8) 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
F1 B1 1.4141(13) . ?
F1 K1 2.6426(7) 2_655 ?
F1 K1 2.7853(7) 3_666 ?
F2 B1 1.4180(13) . ?
F2 K1 2.6823(7) 4_566 ?
F2 K1 2.8028(7) 3_666 ?
F3 B1 1.4020(14) . ?
F3 K1 2.6327(7) . ?
F3 K1 3.1597(8) 4_566 ?
O1 C7 1.3720(14) . ?
O1 C10 1.4284(17) . ?
N1 C1 1.1510(16) . ?
N1 K1 2.9935(10) 1_565 ?
N1 K1 3.0032(10) 3_666 ?
N1 K1 2.8559(10) 4_576 ?
C1 C2 1.4334(16) . ?
C1 K1 3.4518(11) 3_666 ?
C2 H2 0.9500 . ?
C2 C3 1.3513(16) . ?
C3 C4 1.4811(15) . ?
C3 B1 1.6302(16) . ?
C4 C5 1.4063(16) . ?
C4 C9 1.3954(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.3840(16) . ?
C6 H6 0.9500 . ?
C6 C7 1.3946(18) . ?
C7 C8 1.3909(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.3930(16) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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
B1 F1 K1 156.35(6) . 2_655 ?
B1 F1 K1 103.03(6) . 3_666 ?
K1 F1 K1 99.56(2) 2_655 3_666 ?
B1 F2 K1 113.22(6) . 4_566 ?
B1 F2 K1 102.10(6) . 3_666 ?
K1 F2 K1 99.11(2) 4_566 3_666 ?
B1 F3 K1 132.31(6) . . ?
B1 F3 K1 91.65(6) . 4_566 ?
K1 F3 K1 90.94(2) . 4_566 ?
C7 O1 C10 117.08(10) . . ?
C1 N1 K1 147.51(9) . 4_576 ?
C1 N1 K1 112.01(8) . 1_565 ?
C1 N1 K1 103.13(8) . 3_666 ?
K1 N1 K1 90.85(3) 4_576 3_666 ?
K1 N1 K1 108.72(3) 1_565 3_666 ?
K1 N1 K1 90.23(3) 4_576 1_565 ?
N1 C1 C2 178.01(12) . . ?
N1 C1 K1 57.92(7) . 3_666 ?
C2 C1 K1 123.43(7) . 3_666 ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.30(10) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 C4 117.72(10) . . ?
C2 C3 B1 121.26(10) . . ?
C4 C3 B1 121.02(10) . . ?
C5 C4 C3 121.58(10) . . ?
C9 C4 C3 120.78(10) . . ?
C9 C4 C5 117.64(11) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.26(11) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 119.91(11) . . ?
C7 C6 H6 120.0 . . ?
O1 C7 C6 115.52(11) . . ?
O1 C7 C8 124.40(11) . . ?
C8 C7 C6 120.08(11) . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.34(11) . . ?
C9 C8 H8 120.3 . . ?
C4 C9 H9 119.1 . . ?
C8 C9 C4 121.75(11) . . ?
C8 C9 H9 119.1 . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
F1 B1 F2 106.10(9) . . ?
F1 B1 C3 111.17(9) . . ?
F2 B1 C3 111.23(9) . . ?
F3 B1 F1 108.13(9) . . ?
F3 B1 F2 107.18(9) . . ?
F3 B1 C3 112.71(9) . . ?
F1 K1 F1 108.62(2) 2_645 3_666 ?
F1 K1 F2 81.57(2) 2_645 4_565 ?
F1 K1 F2 47.782(18) 3_666 3_666 ?
F1 K1 F2 69.06(2) 2_645 3_666 ?
F1 K1 F3 66.495(19) 2_645 4_565 ?
F1 K1 F3 172.34(2) 3_666 4_565 ?
F1 K1 N1 78.42(2) 3_666 1_545 ?
F1 K1 N1 136.34(3) 2_645 1_545 ?
F1 K1 N1 112.55(2) 3_666 4_575 ?
F1 K1 N1 68.02(2) 3_666 3_666 ?
F1 K1 N1 72.11(2) 2_645 3_666 ?
F1 K1 N1 83.27(3) 2_645 4_575 ?
F2 K1 F1 141.94(2) 4_565 3_666 ?
F2 K1 F2 148.885(17) 4_565 3_666 ?
F2 K1 F3 44.801(19) 4_565 4_565 ?
F2 K1 F3 124.759(19) 3_666 4_565 ?
F2 K1 N1 79.91(2) 3_666 3_666 ?
F2 K1 N1 104.92(3) 4_565 4_575 ?
F2 K1 N1 81.54(2) 4_565 3_666 ?
F2 K1 N1 125.52(2) 3_666 1_545 ?
F2 K1 N1 82.21(2) 3_666 4_575 ?
F2 K1 N1 70.31(2) 4_565 1_545 ?
F3 K1 F1 157.14(2) . 2_645 ?
F3 K1 F1 72.62(2) . 3_666 ?
F3 K1 F2 111.99(2) . 4_565 ?
F3 K1 F2 99.13(2) . 3_666 ?
F3 K1 F3 109.43(2) . 4_565 ?
F3 K1 N1 126.55(3) . 3_666 ?
F3 K1 N1 66.50(3) . 1_545 ?
F3 K1 N1 75.59(3) . 4_575 ?
N1 K1 F3 114.43(2) 3_666 4_565 ?
N1 K1 F3 109.22(2) 1_545 4_565 ?
N1 K1 F3 61.79(2) 4_575 4_565 ?
N1 K1 N1 153.462(11) 4_575 3_666 ?
N1 K1 N1 135.24(4) 4_575 1_545 ?
N1 K1 N1 71.28(3) 1_545 3_666 ?

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
O1 C7 C8 C9 -179.29(11) . . . . ?
C1 C2 C3 C4 -178.92(10) . . . . ?
C1 C2 C3 B1 0.54(16) . . . . ?
C2 C3 C4 C5 -37.77(16) . . . . ?
C2 C3 C4 C9 141.92(11) . . . . ?
C2 C3 B1 F1 45.82(14) . . . . ?
C2 C3 B1 F2 -72.18(13) . . . . ?
C2 C3 B1 F3 167.41(10) . . . . ?
C3 C4 C5 C6 179.69(10) . . . . ?
C3 C4 C9 C8 -178.74(11) . . . . ?
C4 C3 B1 F1 -134.74(10) . . . . ?
C4 C3 B1 F2 107.26(11) . . . . ?
C4 C3 B1 F3 -13.15(14) . . . . ?
C4 C5 C6 C7 -0.59(18) . . . . ?
C5 C4 C9 C8 0.95(17) . . . . ?
C5 C6 C7 O1 -179.79(11) . . . . ?
C5 C6 C7 C8 0.26(18) . . . . ?
C6 C7 C8 C9 0.66(19) . . . . ?
C7 C8 C9 C4 -1.29(19) . . . . ?
C9 C4 C5 C6 0.00(17) . . . . ?
C10 O1 C7 C6 -175.19(11) . . . . ?
C10 O1 C7 C8 4.76(18) . . . . ?
B1 C3 C4 C5 142.77(11) . . . . ?
B1 C3 C4 C9 -37.54(15) . . . . ?
K1 F1 B1 F2 -153.02(11) 2_655 . . . ?
K1 F1 B1 F2 9.46(9) 3_666 . . . ?
K1 F1 B1 F3 -38.3(2) 2_655 . . . ?
K1 F1 B1 F3 124.17(7) 3_666 . . . ?
K1 F1 B1 C3 -111.60(8) 3_666 . . . ?
K1 F1 B1 C3 85.92(17) 2_655 . . . ?
K1 F2 B1 F1 96.19(8) 4_566 . . . ?
K1 F2 B1 F1 -9.37(9) 3_666 . . . ?
K1 F2 B1 F3 -19.17(10) 4_566 . . . ?
K1 F2 B1 F3 -124.72(7) 3_666 . . . ?
K1 F2 B1 C3 -142.79(7) 4_566 . . . ?
K1 F2 B1 C3 111.66(8) 3_666 . . . ?
K1 F3 B1 F1 -99.14(8) 4_566 . . . ?
K1 F3 B1 F1 -6.37(13) . . . . ?
K1 F3 B1 F2 14.85(8) 4_566 . . . ?
K1 F3 B1 F2 107.62(9) . . . . ?
K1 F3 B1 C3 -129.67(8) . . . . ?
K1 F3 B1 C3 137.55(8) 4_566 . . . ?
K1 N1 C1 K1 -116.73(7) 1_565 . . 3_666 ?
K1 N1 C1 K1 113.25(16) 4_576 . . 3_666 ?
K1 C1 C2 C3 12.25(15) 3_666 . . . ?

_olex2_date_sample_submission    2021-01-12
_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop with Krytox oil'
_olex2_submission_original_sample_id JMB-05-071
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.715
_oxdiff_exptl_absorpt_empirical_full_min 0.584
