# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ea552
_database_code_depnum_ccdc_archive 'CCDC 1897944'
loop_
_audit_author_name
_audit_author_address
'Jacob Geri'
;Princeton University
United States of America
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-04-01 downloaded from the CCDC.
;
_audit_creation_date             2019-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H51 B3 F2 K N3 O7'
_chemical_formula_sum            'C23 H51 B3 F2 K N3 O7'
_chemical_formula_weight         591.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         C19H43B3F2KN3O6
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/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                   8.78950(11)
_cell_length_b                   13.33093(19)
_cell_length_c                   26.4981(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.0781(12)
_cell_angle_gamma                90
_cell_volume                     3104.83(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13713
_cell_measurement_temperature    90
_cell_measurement_theta_max      66.3740
_cell_measurement_theta_min      3.3230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.967
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            46752
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.191
_diffrn_reflns_theta_min         3.336
_diffrn_ambient_temperature      90
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   1.00    1.00    --  -20.00   0.00-180.00  180
  2  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00   0.00   45
  3  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00   0.00   45
  4  ω    -25.00  43.00   1.00    1.00    --  -20.00  36.00 120.00   68
  5  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00-180.00   45
  6  ω   -173.00-128.00   1.00    4.00    --  -92.00 -36.00 120.00   45
  7  ω   -133.00 -88.00   1.00    4.00    --  -92.00 -36.00 -60.00   45
  8  ω   -104.00 -59.00   1.00    4.00    --  -92.00  36.00  60.00   45
  9  ω   -122.00 -77.00   1.00    4.00    --  -92.00 -72.00  60.00   45
 10  ω   -174.00 -78.00   1.00    4.00    --  -92.00 -72.00-120.00   96
 11  ω    -93.00 -35.00   1.00    4.00    --  -92.00  36.00-120.00   58
 12  ω   -176.00 -77.00   1.00    4.00    --  -92.00 -72.00 -60.00   99
 13  ω   -147.00 -75.00   1.00    4.00    --  -92.00 -72.00-180.00   72
 14  ω   -176.00 -77.00   1.00    4.00    --  -92.00 -72.00 120.00   99
 15  ω   -177.00-116.00   1.00    4.00    --  -92.00 -36.00  60.00   61
 16  ω    -87.00  -9.00   1.00    4.00    --  -92.00  36.00 -60.00   78
 17  ω   -102.00 -14.00   1.00    4.00    --  -92.00  36.00   0.00   88
 18  ω   -102.00 -21.00   1.00    4.00    --  -92.00  72.00 120.00   81
 19  ω   -175.00-104.00   1.00    4.00    --  -92.00 -36.00   0.00   71
 20  ω   -104.00 -52.00   1.00    4.00    --  -92.00  72.00  60.00   52
 21  ω   -109.00 -14.00   1.00    4.00    --  -92.00  72.00-120.00   95
 22  ω   -105.00 -24.00   1.00    4.00    --  -92.00  36.00-120.00   81
 23  ω   -105.00  -2.00   1.00    4.00    --  -92.00  36.00-180.00  103
 24  ω   -106.00  -2.00   1.00    4.00    --  -92.00  72.00 -60.00  104
 25  ω   -106.00  -2.00   1.00    4.00    --  -92.00  72.00 -60.00  104
 26  ω   -107.00 -29.00   1.00    4.00    --  -92.00  72.00   0.00   78
 27  ω   -117.00 -72.00   1.00    4.00    --  -92.00  72.00 180.00   45
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0929750000
_diffrn_orient_matrix_UB_12      -0.0611690000
_diffrn_orient_matrix_UB_13      -0.0384602000
_diffrn_orient_matrix_UB_21      0.0541633000
_diffrn_orient_matrix_UB_22      -0.0700981000
_diffrn_orient_matrix_UB_23      0.0426273000
_diffrn_orient_matrix_UB_31      -0.1383402000
_diffrn_orient_matrix_UB_32      -0.0685131000
_diffrn_orient_matrix_UB_33      -0.0092570000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5268
_reflns_number_total             5778
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.07
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5778
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0803
_refine_ls_restrained_S_all      1.104
_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)+(0.1210P)²+5.9254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2319
_refine_ls_wR_factor_ref         0.2364
_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 Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C12(H12A,H12B), C13(H13A,H13B), C19(H19A,H19B), C9(H9A,H9B),
 C16(H16A,H16B), C10(H10A,H10B), C11(H11A,H11B), C17(H17A,H17B), C14(H14A,H14B),
  C15(H15A,H15B), C18(H18A,H18B), C21(H21A,H21B), C20(H20A,H20B), C23(H23A,
 H23B), C22(H22A,H22B)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C7(H7A,
 H7B,H7C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
K3 K 0.20338(8) 0.74654(5) 0.41297(3) 0.0306(2) Uani 1 1 d . . . . .
F1 F 0.4273(2) 0.60580(16) 0.40844(9) 0.0434(6) Uani 1 1 d . . . . .
F2 F 0.3362(3) 0.4652(2) 0.44071(9) 0.0525(6) Uani 1 1 d . . . . .
O5 O -0.1005(3) 0.7274(2) 0.37645(11) 0.0389(6) Uani 1 1 d . . . . .
O2 O 0.4767(3) 0.80934(19) 0.45689(10) 0.0393(6) Uani 1 1 d . . . . .
O3 O 0.2454(3) 0.71684(19) 0.51689(10) 0.0400(6) Uani 1 1 d . . . . .
O1 O 0.3908(3) 0.8886(2) 0.36321(11) 0.0414(6) Uani 1 1 d . . . . .
O4 O -0.0186(3) 0.6401(2) 0.46894(10) 0.0410(6) Uani 1 1 d . . . . .
O6 O 0.1337(3) 0.8113(2) 0.31686(10) 0.0429(7) Uani 1 1 d . . . . .
N1 N 0.4982(3) 0.5049(2) 0.30773(11) 0.0312(6) Uani 1 1 d . . . . .
N2 N 0.6429(3) 0.3528(3) 0.32437(12) 0.0407(8) Uani 1 1 d . . . . .
N3 N 0.3731(4) 0.3510(2) 0.34364(12) 0.0389(7) Uani 1 1 d . . . . .
C1 C 0.4292(4) 0.5014(3) 0.40132(13) 0.0320(7) Uani 1 1 d . . . . .
H1 H 0.535290 0.476475 0.406706 0.038 Uiso 1 1 calc R . . . .
C8 C -0.1836(4) 0.6459(3) 0.39807(18) 0.0466(10) Uani 1 1 d . . . . .
H8A H -0.139752 0.581159 0.387011 0.056 Uiso 1 1 calc R . . . .
H8B H -0.291269 0.648557 0.387126 0.056 Uiso 1 1 calc R . . . .
O7 O 0.1026(5) 0.9504(3) 0.43551(17) 0.0789(11) Uani 1 1 d . . . . .
C12 C 0.4037(5) 0.7112(3) 0.52767(15) 0.0469(10) Uani 1 1 d . . . . .
H12A H 0.449201 0.653237 0.509882 0.056 Uiso 1 1 calc R . . . .
H12B H 0.419672 0.702058 0.564373 0.056 Uiso 1 1 calc R . . . .
C4 C 0.7686(6) 0.4854(5) 0.2656(2) 0.0756(18) Uani 1 1 d . . . . .
H4A H 0.790944 0.432825 0.240837 0.113 Uiso 1 1 calc GR . . . .
H4B H 0.858952 0.497635 0.286425 0.113 Uiso 1 1 calc GR . . . .
H4C H 0.740468 0.547298 0.247918 0.113 Uiso 1 1 calc GR . . . .
C13 C 0.4780(5) 0.8065(3) 0.51054(15) 0.0462(10) Uani 1 1 d . . . . .
H13A H 0.422167 0.864966 0.524187 0.055 Uiso 1 1 calc R . . . .
H13B H 0.584029 0.809269 0.523082 0.055 Uiso 1 1 calc R . . . .
C19 C -0.1012(4) 0.7237(3) 0.32287(16) 0.0436(9) Uani 1 1 d . . . . .
H19A H -0.207379 0.721707 0.310353 0.052 Uiso 1 1 calc R . . . .
H19B H -0.048747 0.662200 0.311223 0.052 Uiso 1 1 calc R . . . .
C9 C -0.1734(4) 0.6553(3) 0.45399(18) 0.0469(10) Uani 1 1 d . . . . .
H9A H -0.207999 0.722685 0.464638 0.056 Uiso 1 1 calc R . . . .
H9B H -0.239535 0.604598 0.470248 0.056 Uiso 1 1 calc R . . . .
C16 C 0.3774(5) 0.8868(3) 0.30929(16) 0.0447(9) Uani 1 1 d . . . . .
H16A H 0.420972 0.823697 0.295901 0.054 Uiso 1 1 calc R . . . .
H16B H 0.434358 0.943726 0.294537 0.054 Uiso 1 1 calc R . . . .
C10 C 0.0014(6) 0.6407(3) 0.52189(16) 0.0503(11) Uani 1 1 d . . . . .
H10A H -0.056600 0.584839 0.537227 0.060 Uiso 1 1 calc R . . . .
H10B H -0.037258 0.704514 0.536074 0.060 Uiso 1 1 calc R . . . .
C11 C 0.1666(6) 0.6296(3) 0.53375(15) 0.0502(11) Uani 1 1 d . . . . .
H11A H 0.180828 0.621188 0.570584 0.060 Uiso 1 1 calc R . . . .
H11B H 0.207741 0.569364 0.516664 0.060 Uiso 1 1 calc R . . . .
C17 C 0.2149(5) 0.8940(3) 0.29534(17) 0.0480(10) Uani 1 1 d . . . . .
H17A H 0.172159 0.957962 0.307994 0.058 Uiso 1 1 calc R . . . .
H17B H 0.204175 0.893020 0.258152 0.058 Uiso 1 1 calc R . . . .
C14 C 0.5408(5) 0.8985(3) 0.43662(18) 0.0479(10) Uani 1 1 d . . . . .
H14A H 0.645869 0.907212 0.449372 0.058 Uiso 1 1 calc R . . . .
H14B H 0.479941 0.957252 0.447270 0.058 Uiso 1 1 calc R . . . .
C15 C 0.5421(4) 0.8914(3) 0.38033(18) 0.0467(10) Uani 1 1 d . . . . .
H15A H 0.595231 0.950173 0.365812 0.056 Uiso 1 1 calc R . . . .
H15B H 0.596510 0.829965 0.369635 0.056 Uiso 1 1 calc R . . . .
C5 C 0.7898(6) 0.3004(5) 0.3228(2) 0.084(2) Uani 1 1 d . . . . .
H5A H 0.798553 0.263532 0.290953 0.127 Uiso 1 1 calc GR . . . .
H5B H 0.796291 0.253340 0.351123 0.127 Uiso 1 1 calc GR . . . .
H5C H 0.872507 0.349471 0.325285 0.127 Uiso 1 1 calc GR . . . .
B1 B 0.3724(4) 0.4677(3) 0.34483(15) 0.0312(8) Uani 1 1 d . . . . .
C18 C -0.0225(4) 0.8138(3) 0.30254(16) 0.0460(10) Uani 1 1 d . . . . .
H18A H -0.031182 0.814946 0.265292 0.055 Uiso 1 1 calc R . . . .
H18B H -0.070945 0.875292 0.315967 0.055 Uiso 1 1 calc R . . . .
C2 C 0.2050(4) 0.5150(4) 0.33506(18) 0.0545(12) Uani 1 1 d . . . . .
H2A H 0.212516 0.588328 0.333639 0.082 Uiso 1 1 calc GR . . . .
H2B H 0.136884 0.495604 0.362622 0.082 Uiso 1 1 calc GR . . . .
H2C H 0.164494 0.489801 0.303010 0.082 Uiso 1 1 calc GR . . . .
C3 C 0.4730(6) 0.6030(3) 0.28477(18) 0.0575(12) Uani 1 1 d . . . . .
H3A H 0.377520 0.602016 0.265649 0.086 Uiso 1 1 calc GR . . . .
H3B H 0.557487 0.618633 0.261986 0.086 Uiso 1 1 calc GR . . . .
H3C H 0.467161 0.654153 0.311245 0.086 Uiso 1 1 calc GR . . . .
B2 B 0.6312(4) 0.4505(3) 0.30068(16) 0.0358(9) Uani 1 1 d . . . . .
C7 C 0.2296(7) 0.2992(5) 0.3535(2) 0.081(2) Uani 1 1 d . . . . .
H7A H 0.198572 0.311086 0.388472 0.122 Uiso 1 1 calc GR . . . .
H7B H 0.243117 0.227010 0.347995 0.122 Uiso 1 1 calc GR . . . .
H7C H 0.150997 0.324610 0.330553 0.122 Uiso 1 1 calc GR . . . .
C6 C 0.5153(9) 0.1765(4) 0.3387(2) 0.0789(19) Uani 1 1 d . . . . .
H6A H 0.452854 0.148161 0.311550 0.118 Uiso 1 1 calc GR . . . .
H6B H 0.477017 0.153232 0.371366 0.118 Uiso 1 1 calc GR . . . .
H6C H 0.621063 0.154773 0.334501 0.118 Uiso 1 1 calc GR . . . .
B3 B 0.5072(6) 0.2972(3) 0.33646(16) 0.0430(10) Uani 1 1 d . . . . .
C21 C 0.0068(7) 1.0885(5) 0.3912(3) 0.0782(16) Uani 1 1 d . . . . .
H21A H 0.011158 1.162682 0.389976 0.094 Uiso 1 1 calc R . . . .
H21B H -0.009246 1.061883 0.356750 0.094 Uiso 1 1 calc R . . . .
C20 C 0.1489(7) 1.0442(4) 0.4157(2) 0.0704(14) Uani 1 1 d . . . . .
H20A H 0.230552 1.035277 0.390403 0.084 Uiso 1 1 calc R . . . .
H20B H 0.186728 1.088573 0.442925 0.084 Uiso 1 1 calc R . . . .
C23 C -0.0572(6) 0.9497(4) 0.4391(2) 0.0702(14) Uani 1 1 d . . . . .
H23A H -0.088871 0.931104 0.473719 0.084 Uiso 1 1 calc R . . . .
H23B H -0.100757 0.900295 0.415207 0.084 Uiso 1 1 calc R . . . .
C22 C -0.1116(7) 1.0529(5) 0.4265(3) 0.0805(17) Uani 1 1 d . . . . .
H22A H -0.212897 1.051166 0.410196 0.097 Uiso 1 1 calc R . . . .
H22B H -0.116648 1.095672 0.457032 0.097 Uiso 1 1 calc R . . . .


_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
K3 F1 2.722(2) . ?
K3 O5 2.851(3) . ?
K3 O2 2.796(3) . ?
K3 O3 2.806(3) . ?
K3 O1 2.836(3) . ?
K3 O4 2.833(3) . ?
K3 O6 2.757(3) . ?
K3 O7 2.921(4) . ?
F1 C1 1.404(4) . ?
F2 C1 1.412(4) . ?
O5 C8 1.429(5) . ?
O5 C19 1.421(5) . ?
O2 C13 1.422(5) . ?
O2 C14 1.421(5) . ?
O3 C12 1.422(5) . ?
O3 C11 1.426(5) . ?
O1 C16 1.434(5) . ?
O1 C15 1.405(5) . ?
O4 C9 1.431(5) . ?
O4 C10 1.414(5) . ?
O6 C17 1.433(5) . ?
O6 C18 1.425(5) . ?
N1 B1 1.561(5) . ?
N1 C3 1.458(5) . ?
N1 B2 1.389(5) . ?
N2 C5 1.468(5) . ?
N2 B2 1.449(6) . ?
N2 B3 1.441(6) . ?
N3 B1 1.555(5) . ?
N3 C7 1.462(5) . ?
N3 B3 1.393(6) . ?
C1 B1 1.640(5) . ?
C8 C9 1.489(7) . ?
O7 C20 1.416(7) . ?
O7 C23 1.408(7) . ?
C12 C13 1.498(6) . ?
C4 B2 1.595(6) . ?
C19 C18 1.487(6) . ?
C16 C17 1.478(6) . ?
C10 C11 1.493(7) . ?
C14 C15 1.494(7) . ?
B1 C2 1.622(5) . ?
C6 B3 1.612(6) . ?
C21 C20 1.525(8) . ?
C21 C22 1.479(9) . ?
C23 C22 1.494(8) . ?

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
F1 K3 O5 126.89(8) . . ?
F1 K3 O2 66.66(7) . . ?
F1 K3 O3 81.47(8) . . ?
F1 K3 O1 91.10(8) . . ?
F1 K3 O4 100.16(8) . . ?
F1 K3 O6 109.55(8) . . ?
F1 K3 O7 150.46(10) . . ?
O5 K3 O7 82.45(10) . . ?
O2 K3 O5 166.42(8) . . ?
O2 K3 O3 61.43(8) . . ?
O2 K3 O1 59.62(8) . . ?
O2 K3 O4 121.59(8) . . ?
O2 K3 O7 84.08(10) . . ?
O3 K3 O5 116.27(8) . . ?
O3 K3 O1 118.33(8) . . ?
O3 K3 O4 60.36(8) . . ?
O3 K3 O7 88.29(11) . . ?
O1 K3 O5 116.52(8) . . ?
O1 K3 O7 69.53(10) . . ?
O4 K3 O5 59.16(8) . . ?
O4 K3 O1 168.12(8) . . ?
O4 K3 O7 98.62(10) . . ?
O6 K3 O5 60.51(8) . . ?
O6 K3 O2 118.71(8) . . ?
O6 K3 O3 168.37(9) . . ?
O6 K3 O1 59.34(8) . . ?
O6 K3 O4 119.21(8) . . ?
O6 K3 O7 80.25(11) . . ?
C1 F1 K3 134.23(19) . . ?
C8 O5 K3 114.3(2) . . ?
C19 O5 K3 110.2(2) . . ?
C19 O5 C8 111.9(3) . . ?
C13 O2 K3 114.4(2) . . ?
C14 O2 K3 115.7(2) . . ?
C14 O2 C13 113.5(3) . . ?
C12 O3 K3 109.4(2) . . ?
C12 O3 C11 111.7(3) . . ?
C11 O3 K3 111.0(2) . . ?
C16 O1 K3 113.9(2) . . ?
C15 O1 K3 114.7(2) . . ?
C15 O1 C16 113.5(3) . . ?
C9 O4 K3 116.1(2) . . ?
C10 O4 K3 115.6(2) . . ?
C10 O4 C9 113.0(3) . . ?
C17 O6 K3 119.9(2) . . ?
C18 O6 K3 117.8(2) . . ?
C18 O6 C17 110.9(3) . . ?
C3 N1 B1 116.1(3) . . ?
B2 N1 B1 121.0(3) . . ?
B2 N1 C3 122.7(4) . . ?
B2 N2 C5 118.5(4) . . ?
B3 N2 C5 119.4(4) . . ?
B3 N2 B2 120.0(3) . . ?
C7 N3 B1 117.8(4) . . ?
B3 N3 B1 121.4(3) . . ?
B3 N3 C7 120.7(4) . . ?
F1 C1 F2 103.4(3) . . ?
F1 C1 B1 113.0(3) . . ?
F2 C1 B1 113.9(3) . . ?
O5 C8 C9 107.8(3) . . ?
C20 O7 K3 131.2(3) . . ?
C23 O7 K3 108.1(3) . . ?
C23 O7 C20 108.6(4) . . ?
O3 C12 C13 108.7(3) . . ?
O2 C13 C12 108.8(3) . . ?
O5 C19 C18 109.4(3) . . ?
O4 C9 C8 108.6(3) . . ?
O1 C16 C17 109.0(3) . . ?
O4 C10 C11 109.1(3) . . ?
O3 C11 C10 109.0(3) . . ?
O6 C17 C16 109.4(3) . . ?
O2 C14 C15 109.2(3) . . ?
O1 C15 C14 108.4(3) . . ?
N1 B1 C1 105.8(3) . . ?
N1 B1 C2 114.7(3) . . ?
N3 B1 N1 107.6(3) . . ?
N3 B1 C1 107.0(3) . . ?
N3 B1 C2 112.9(3) . . ?
C2 B1 C1 108.3(3) . . ?
O6 C18 C19 109.4(3) . . ?
N1 B2 N2 118.1(3) . . ?
N1 B2 C4 124.3(4) . . ?
N2 B2 C4 117.5(4) . . ?
N2 B3 C6 119.0(4) . . ?
N3 B3 N2 117.8(4) . . ?
N3 B3 C6 123.1(5) . . ?
C22 C21 C20 100.5(5) . . ?
O7 C20 C21 105.3(5) . . ?
O7 C23 C22 107.3(5) . . ?
C21 C22 C23 102.2(5) . . ?

_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 1.310
_oxdiff_exptl_absorpt_empirical_full_min 0.723
####################################################################### 
# 
# 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_jg4152
_database_code_depnum_ccdc_archive 'CCDC 1897945'
loop_
_audit_author_name
_audit_author_address
'Jacob Geri'
;Princeton University
United States of America
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-04-01 downloaded from the CCDC.
;
_audit_creation_date             2019-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H49 B F2 K N O7'
_chemical_formula_sum            'C25 H49 B F2 K N O7'
_chemical_formula_weight         563.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         C21H41BF2KNO6
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'
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'
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'

_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                   8.68523(10)
_cell_length_b                   23.9407(3)
_cell_length_c                   14.40125(17)
_cell_angle_alpha                90
_cell_angle_beta                 99.9323(11)
_cell_angle_gamma                90
_cell_volume                     2949.57(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28200
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.9820
_cell_measurement_theta_min      3.6150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.037
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
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    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216.0
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            44418
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.512
_diffrn_reflns_theta_min         3.622
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   1.00    1.00    --  -20.00   0.00-180.00  180
  2  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00   0.00   45
  3  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00   0.00   45
  4  ω    -25.00  43.00   1.00    1.00    --  -20.00  36.00 120.00   68
  5  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00-180.00   45
  6  ω   -173.00-128.00   1.00    4.00    --  -92.00 -36.00 120.00   45
  7  ω   -133.00 -88.00   1.00    4.00    --  -92.00 -36.00 -60.00   45
  8  ω   -104.00 -59.00   1.00    4.00    --  -92.00  36.00  60.00   45
  9  ω   -122.00 -77.00   1.00    4.00    --  -92.00 -72.00  60.00   45
 10  ω   -174.00 -78.00   1.00    4.00    --  -92.00 -72.00-120.00   96
 11  ω    -93.00 -35.00   1.00    4.00    --  -92.00  36.00-120.00   58
 12  ω   -176.00 -77.00   1.00    4.00    --  -92.00 -72.00 -60.00   99
 13  ω   -147.00 -75.00   1.00    4.00    --  -92.00 -72.00-180.00   72
 14  ω   -176.00 -77.00   1.00    4.00    --  -92.00 -72.00 120.00   99
 15  ω   -177.00-116.00   1.00    4.00    --  -92.00 -36.00  60.00   61
 16  ω    -87.00  -9.00   1.00    4.00    --  -92.00  36.00 -60.00   78
 17  ω   -102.00 -14.00   1.00    4.00    --  -92.00  36.00   0.00   88
 18  ω   -102.00 -21.00   1.00    4.00    --  -92.00  72.00 120.00   81
 19  ω   -175.00-104.00   1.00    4.00    --  -92.00 -36.00   0.00   71
 20  ω   -104.00 -52.00   1.00    4.00    --  -92.00  72.00  60.00   52
 21  ω   -109.00 -14.00   1.00    4.00    --  -92.00  72.00-120.00   95
 22  ω   -105.00 -24.00   1.00    4.00    --  -92.00  36.00-120.00   81
 23  ω   -105.00  -2.00   1.00    4.00    --  -92.00  36.00-180.00  103
 24  ω   -106.00  -2.00   1.00    4.00    --  -92.00  72.00 -60.00  104
 25  ω   -106.00  -2.00   1.00    4.00    --  -92.00  72.00 -60.00  104
 26  ω   -107.00 -29.00   1.00    4.00    --  -92.00  72.00   0.00   78
 27  ω   -117.00 -72.00   1.00    4.00    --  -92.00  72.00 180.00   45
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1132083000
_diffrn_orient_matrix_UB_12      -0.0479351000
_diffrn_orient_matrix_UB_13      0.0361457000
_diffrn_orient_matrix_UB_21      0.0351887000
_diffrn_orient_matrix_UB_22      0.0278653000
_diffrn_orient_matrix_UB_23      0.0977464000
_diffrn_orient_matrix_UB_31      -0.1355721000
_diffrn_orient_matrix_UB_32      -0.0326903000
_diffrn_orient_matrix_UB_33      0.0304998000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5381
_reflns_number_total             5484
_reflns_odcompleteness_completeness 98.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.39
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.00210(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0630P)²+1.6390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1097
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C13(H13A,H13B), C16(H16A,H16B), C5(H5A,H5B), C19(H19A,H19B),
 C12(H12A,H12B), C20(H20A,H20B), C11(H11A,H11B), C7(H7A,H7B), C2(H2A,H2B),
 C21(H21A,H21B), C10(H10A,H10B), C9(H9A,H9B), C17(H17A,H17B), C4(H4A,H4B),
 C15(H15A,H15B), C22(H22A,H22B), C3(H3A,H3B), C25(H25A,H25B), C14(H14A,H14B),
 C6(H6A,H6B), C8(H8A,H8B), C24(H24A,H24B), C23(H23A,H23B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
K1 K 0.47726(4) 0.18298(2) 0.62084(2) 0.01998(12) Uani 1 1 d . . . . .
F1 F 0.32134(12) 0.26842(4) 0.71695(7) 0.0283(2) Uani 1 1 d . . . . .
F2 F 0.24819(11) 0.26625(4) 0.56324(6) 0.0249(2) Uani 1 1 d . . . . .
O1 O 0.50736(13) 0.19150(5) 0.42644(8) 0.0233(2) Uani 1 1 d . . . . .
O2 O 0.77916(13) 0.19989(5) 0.56525(7) 0.0219(2) Uani 1 1 d . . . . .
O6 O 0.25898(12) 0.13055(5) 0.47970(7) 0.0212(2) Uani 1 1 d . . . . .
O5 O 0.20986(12) 0.12949(4) 0.67064(7) 0.0215(2) Uani 1 1 d . . . . .
O4 O 0.48056(12) 0.14794(5) 0.80679(7) 0.0211(2) Uani 1 1 d . . . . .
O3 O 0.74159(12) 0.20550(5) 0.75719(7) 0.0219(2) Uani 1 1 d . . . . .
C18 C 0.88541(18) 0.22838(7) 0.63622(11) 0.0228(3) Uani 1 1 d . . . . .
H18A H 0.852051 0.266775 0.641156 0.027 Uiso 1 1 calc R . . . .
H18B H 0.989130 0.228595 0.619811 0.027 Uiso 1 1 calc R . . . .
N1 N 0.30577(15) 0.39109(5) 0.54324(9) 0.0214(3) Uani 1 1 d . . . . .
C13 C 0.11024(18) 0.12281(7) 0.50627(11) 0.0254(3) Uani 1 1 d . . . . .
H13A H 0.043629 0.100813 0.458926 0.030 Uiso 1 1 calc R . . . .
H13B H 0.060574 0.158712 0.511307 0.030 Uiso 1 1 calc R . . . .
C16 C 0.66069(19) 0.19272(7) 0.40407(11) 0.0246(3) Uani 1 1 d . . . . .
H16A H 0.657755 0.208605 0.341826 0.029 Uiso 1 1 calc R . . . .
H16B H 0.701887 0.155063 0.404004 0.029 Uiso 1 1 calc R . . . .
C5 C 0.15969(19) 0.41980(7) 0.55068(11) 0.0254(3) Uani 1 1 d . . . . .
H5A H 0.079392 0.391942 0.553164 0.030 Uiso 1 1 calc R . . . .
H5B H 0.127864 0.441750 0.494013 0.030 Uiso 1 1 calc R . . . .
C19 C 0.88880(18) 0.19901(7) 0.72823(11) 0.0226(3) Uani 1 1 d . . . . .
H19A H 0.910792 0.159652 0.721299 0.027 Uiso 1 1 calc R . . . .
H19B H 0.970620 0.214652 0.775448 0.027 Uiso 1 1 calc R . . . .
C12 C 0.13231(19) 0.09317(7) 0.59965(11) 0.0264(3) Uani 1 1 d . . . . .
H12A H 0.031554 0.082382 0.614318 0.032 Uiso 1 1 calc R . . . .
H12B H 0.193978 0.059626 0.596862 0.032 Uiso 1 1 calc R . . . .
C20 C 0.74138(19) 0.18117(7) 0.84806(11) 0.0226(3) Uani 1 1 d . . . . .
H20A H 0.813220 0.201172 0.895653 0.027 Uiso 1 1 calc R . . . .
H20B H 0.774559 0.142477 0.848178 0.027 Uiso 1 1 calc R . . . .
C1 C 0.26040(19) 0.30336(7) 0.64039(11) 0.0224(3) Uani 1 1 d . . . . .
H1 H 0.156006 0.316322 0.647449 0.027 Uiso 1 1 calc R . . . .
C11 C 0.23675(19) 0.10318(7) 0.76067(11) 0.0232(3) Uani 1 1 d . . . . .
H11A H 0.294203 0.068665 0.757770 0.028 Uiso 1 1 calc R . . . .
H11B H 0.137885 0.094414 0.779966 0.028 Uiso 1 1 calc R . . . .
C7 C 0.5687(2) 0.40304(7) 0.49969(12) 0.0276(4) Uani 1 1 d . . . . .
H7A H 0.635857 0.430903 0.478427 0.033 Uiso 1 1 calc R . . . .
H7B H 0.548194 0.374306 0.451659 0.033 Uiso 1 1 calc R . . . .
C2 C 0.37181(19) 0.39486(7) 0.72932(11) 0.0242(3) Uani 1 1 d . . . . .
H2A H 0.390971 0.370591 0.784030 0.029 Uiso 1 1 calc R . . . .
H2B H 0.456041 0.421938 0.735449 0.029 Uiso 1 1 calc R . . . .
C21 C 0.57859(19) 0.18463(7) 0.86930(11) 0.0219(3) Uani 1 1 d . . . . .
H21A H 0.578187 0.173818 0.934171 0.026 Uiso 1 1 calc R . . . .
H21B H 0.540137 0.222650 0.860709 0.026 Uiso 1 1 calc R . . . .
O7 O 0.5741(2) 0.07143(7) 0.62320(11) 0.0570(4) Uani 1 1 d . . . . .
C10 C 0.32926(18) 0.14248(7) 0.83028(11) 0.0228(3) Uani 1 1 d . . . . .
H10A H 0.278249 0.178635 0.827542 0.027 Uiso 1 1 calc R . . . .
H10B H 0.336729 0.127864 0.893718 0.027 Uiso 1 1 calc R . . . .
C9 C 0.54722(18) 0.33283(7) 0.62476(11) 0.0231(3) Uani 1 1 d . . . . .
H9A H 0.597162 0.318772 0.685723 0.028 Uiso 1 1 calc R . . . .
H9B H 0.535561 0.301843 0.580716 0.028 Uiso 1 1 calc R . . . .
C17 C 0.76345(19) 0.22749(7) 0.47630(11) 0.0239(3) Uani 1 1 d . . . . .
H17A H 0.865367 0.232198 0.458442 0.029 Uiso 1 1 calc R . . . .
H17B H 0.717460 0.264139 0.480345 0.029 Uiso 1 1 calc R . . . .
C4 C 0.1678(2) 0.45845(7) 0.63657(12) 0.0287(4) Uani 1 1 d . . . . .
H4A H 0.242680 0.488070 0.632824 0.034 Uiso 1 1 calc R . . . .
H4B H 0.066341 0.475460 0.636250 0.034 Uiso 1 1 calc R . . . .
C15 C 0.4040(2) 0.15814(7) 0.36166(11) 0.0263(4) Uani 1 1 d . . . . .
H15A H 0.444220 0.120358 0.361332 0.032 Uiso 1 1 calc R . . . .
H15B H 0.395815 0.173343 0.298572 0.032 Uiso 1 1 calc R . . . .
C22 C 0.6070(3) 0.03452(9) 0.70108(15) 0.0404(5) Uani 1 1 d . . . . .
H22A H 0.529390 0.005024 0.696134 0.048 Uiso 1 1 calc R . . . .
H22B H 0.607694 0.054447 0.759796 0.048 Uiso 1 1 calc R . . . .
C3 C 0.2163(2) 0.42587(7) 0.72813(12) 0.0272(4) Uani 1 1 d . . . . .
H3A H 0.135311 0.399089 0.735178 0.033 Uiso 1 1 calc R . . . .
H3B H 0.227037 0.451466 0.781074 0.033 Uiso 1 1 calc R . . . .
C25 C 0.6646(3) 0.05642(9) 0.55432(14) 0.0393(4) Uani 1 1 d . . . . .
H25A H 0.733842 0.086772 0.544242 0.047 Uiso 1 1 calc R . . . .
H25B H 0.597361 0.047955 0.494942 0.047 Uiso 1 1 calc R . . . .
C14 C 0.24621(19) 0.15748(7) 0.39026(11) 0.0254(3) Uani 1 1 d . . . . .
H14A H 0.208585 0.195387 0.394432 0.030 Uiso 1 1 calc R . . . .
H14B H 0.172467 0.137513 0.343649 0.030 Uiso 1 1 calc R . . . .
C6 C 0.4152(2) 0.43017(7) 0.51234(12) 0.0268(4) Uani 1 1 d . . . . .
H6A H 0.436883 0.460002 0.558317 0.032 Uiso 1 1 calc R . . . .
H6B H 0.366687 0.446711 0.452967 0.032 Uiso 1 1 calc R . . . .
B1 B 0.3738(2) 0.35707(8) 0.63346(12) 0.0208(4) Uani 1 1 d . . . . .
C8 C 0.65203(19) 0.37717(7) 0.59152(12) 0.0276(4) Uani 1 1 d . . . . .
H8A H 0.676073 0.405933 0.639256 0.033 Uiso 1 1 calc R . . . .
H8B H 0.749459 0.360286 0.581679 0.033 Uiso 1 1 calc R . . . .
C24 C 0.7581(3) 0.00547(8) 0.59152(16) 0.0432(5) Uani 1 1 d . . . . .
H24A H 0.861779 0.006210 0.575136 0.052 Uiso 1 1 calc R . . . .
H24B H 0.705517 -0.028684 0.567628 0.052 Uiso 1 1 calc R . . . .
C23 C 0.7651(3) 0.01094(10) 0.69683(17) 0.0488(5) Uani 1 1 d . . . . .
H23A H 0.780056 -0.025042 0.728058 0.059 Uiso 1 1 calc R . . . .
H23B H 0.847670 0.036174 0.724642 0.059 Uiso 1 1 calc R . . . .


_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
K1 F1 2.9292(10) . ?
K1 F2 2.8375(10) . ?
K1 O1 2.8636(11) . ?
K1 O2 2.8990(11) . ?
K1 O6 2.8234(11) . ?
K1 O5 2.8500(11) . ?
K1 O4 2.8016(11) . ?
K1 O3 2.8040(11) . ?
K1 O7 2.7982(16) . ?
F1 C1 1.4122(18) . ?
F2 C1 1.4123(18) . ?
O1 C16 1.4234(19) . ?
O1 C15 1.423(2) . ?
O2 C18 1.4269(19) . ?
O2 C17 1.4268(18) . ?
O6 C13 1.4213(19) . ?
O6 C14 1.4275(19) . ?
O5 C12 1.4203(19) . ?
O5 C11 1.4239(18) . ?
O4 C21 1.4292(19) . ?
O4 C10 1.4183(18) . ?
O3 C19 1.4201(18) . ?
O3 C20 1.4326(19) . ?
C18 C19 1.496(2) . ?
N1 C5 1.463(2) . ?
N1 C6 1.457(2) . ?
N1 B1 1.561(2) . ?
C13 C12 1.503(2) . ?
C16 C17 1.500(2) . ?
C5 C4 1.537(2) . ?
C20 C21 1.500(2) . ?
C1 B1 1.633(2) . ?
C11 C10 1.503(2) . ?
C7 C6 1.522(2) . ?
C7 C8 1.525(2) . ?
C2 C3 1.539(2) . ?
C2 B1 1.653(2) . ?
O7 C22 1.418(3) . ?
O7 C25 1.414(3) . ?
C9 B1 1.639(2) . ?
C9 C8 1.528(2) . ?
C4 C3 1.527(2) . ?
C15 C14 1.497(2) . ?
C22 C23 1.496(3) . ?
C25 C24 1.511(3) . ?
C24 C23 1.513(3) . ?

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
F2 K1 F1 44.73(3) . . ?
F2 K1 O1 80.90(3) . . ?
F2 K1 O2 116.30(3) . . ?
F2 K1 O5 80.13(3) . . ?
O1 K1 F1 122.67(3) . . ?
O1 K1 O2 58.71(3) . . ?
O2 K1 F1 123.15(3) . . ?
O6 K1 F1 110.05(3) . . ?
O6 K1 F2 75.64(3) . . ?
O6 K1 O1 59.41(3) . . ?
O6 K1 O2 112.97(3) . . ?
O6 K1 O5 60.42(3) . . ?
O5 K1 F1 74.43(3) . . ?
O5 K1 O1 119.59(3) . . ?
O5 K1 O2 161.33(3) . . ?
O4 K1 F1 71.75(3) . . ?
O4 K1 F2 112.39(3) . . ?
O4 K1 O1 165.51(3) . . ?
O4 K1 O2 116.43(3) . . ?
O4 K1 O6 116.74(3) . . ?
O4 K1 O5 59.96(3) . . ?
O4 K1 O3 61.06(3) . . ?
O3 K1 F1 85.65(3) . . ?
O3 K1 F2 121.18(3) . . ?
O3 K1 O1 117.98(3) . . ?
O3 K1 O2 59.75(3) . . ?
O3 K1 O6 163.07(3) . . ?
O3 K1 O5 120.96(3) . . ?
O7 K1 F1 145.41(4) . . ?
O7 K1 F2 150.25(5) . . ?
O7 K1 O1 90.11(4) . . ?
O7 K1 O2 81.51(4) . . ?
O7 K1 O6 75.38(5) . . ?
O7 K1 O5 79.89(5) . . ?
O7 K1 O4 75.47(4) . . ?
O7 K1 O3 88.11(5) . . ?
C1 F1 K1 100.74(8) . . ?
C1 F2 K1 104.97(8) . . ?
C16 O1 K1 118.01(9) . . ?
C15 O1 K1 116.56(9) . . ?
C15 O1 C16 111.86(12) . . ?
C18 O2 K1 111.90(8) . . ?
C17 O2 K1 111.20(8) . . ?
C17 O2 C18 111.81(12) . . ?
C13 O6 K1 113.13(8) . . ?
C13 O6 C14 111.66(12) . . ?
C14 O6 K1 112.76(9) . . ?
C12 O5 K1 113.56(9) . . ?
C12 O5 C11 111.57(12) . . ?
C11 O5 K1 114.52(8) . . ?
C21 O4 K1 108.95(8) . . ?
C10 O4 K1 113.48(8) . . ?
C10 O4 C21 112.47(11) . . ?
C19 O3 K1 116.30(9) . . ?
C19 O3 C20 111.52(12) . . ?
C20 O3 K1 115.57(9) . . ?
O2 C18 C19 108.74(12) . . ?
C5 N1 B1 113.13(12) . . ?
C6 N1 C5 109.88(13) . . ?
C6 N1 B1 114.60(13) . . ?
O6 C13 C12 108.71(13) . . ?
O1 C16 C17 108.80(13) . . ?
N1 C5 C4 114.96(13) . . ?
O3 C19 C18 109.12(13) . . ?
O5 C12 C13 109.06(13) . . ?
O3 C20 C21 108.28(12) . . ?
F1 C1 K1 55.77(7) . . ?
F1 C1 F2 102.04(11) . . ?
F1 C1 B1 111.43(12) . . ?
F2 C1 K1 51.95(6) . . ?
F2 C1 B1 114.29(12) . . ?
B1 C1 K1 107.85(9) . . ?
O5 C11 C10 108.39(13) . . ?
C6 C7 C8 111.36(14) . . ?
C3 C2 B1 112.98(13) . . ?
O4 C21 K1 48.56(7) . . ?
O4 C21 C20 108.52(12) . . ?
C20 C21 K1 82.63(9) . . ?
C22 O7 K1 128.58(12) . . ?
C25 O7 K1 115.86(12) . . ?
C25 O7 C22 109.64(15) . . ?
O4 C10 C11 108.02(12) . . ?
C8 C9 B1 112.52(14) . . ?
O2 C17 C16 108.60(13) . . ?
C3 C4 C5 110.79(13) . . ?
O1 C15 C14 109.24(13) . . ?
O7 C22 C23 105.30(17) . . ?
C4 C3 C2 111.52(13) . . ?
O7 C25 C24 106.62(16) . . ?
O6 C14 C15 108.70(13) . . ?
N1 C6 C7 113.16(14) . . ?
N1 B1 C1 108.42(12) . . ?
N1 B1 C2 110.65(13) . . ?
N1 B1 C9 110.00(12) . . ?
C1 B1 C2 106.65(13) . . ?
C1 B1 C9 107.33(13) . . ?
C9 B1 C2 113.56(13) . . ?
C7 C8 C9 109.53(13) . . ?
C25 C24 C23 102.23(16) . . ?
C22 C23 C24 101.25(18) . . ?

_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 2.456
_oxdiff_exptl_absorpt_empirical_full_min 0.503
