# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2091784'
loop_
_audit_author_name
_audit_author_address
'Daniel Unruh'
;Texas Tech University
United States of America
;
_audit_update_record             
;
2021-06-23 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT230_2                   
;
PROBLEM: Hirshfeld Test Diff for    O1       --C1       .        5.3 s.u.  
RESPONSE: There appears to be some slight motion of the oxygen atom.
;
_vrf_PLAT410_2                   
;
PROBLEM: Short Intra H...H Contact  H15B     ..H19B     .       1.99 Ang.  
RESPONSE: This is a typical H...H distance for the 9-borabicyclo[3.3.1]nonane
          molecule in the boat-boat configuration. 
;
# end Validation Reply Form

_audit_creation_date             2021-04-28
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H30 B N3 O'
_chemical_formula_sum            'C20 H30 B N3 O'
_chemical_formula_weight         339.28
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   9.80100(10)
_cell_length_b                   13.73450(10)
_cell_length_c                   14.01330(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1886.36(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    42383
_cell_measurement_theta_min      4.482
_cell_measurement_theta_max      77.243
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_description       irregular
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             736
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.68 2.83 8.29 0.0527
2.54 8.07 1.32 0.0524
3.55 3.96 -6.38 0.0327
5.79 -1.06 -3.61 0.0837
3.32 4.72 6.08 0.0426
-0.33 -4.16 -8.04 0.0381
1.88 2.89 8.17 0.0485
-2.53 5.56 6.12 0.0692
-5.58 3.21 -2.88 0.0954
-1.40 -7.63 -4.27 0.0296
1.10 -8.39 -2.64 0.0637
0.51 -2.90 -8.57 0.0404
-0.67 6.25 -6.41 0.0726
-1.07 8.10 3.48 0.0659
-0.25 0.77 9.06 0.0443
0.74 -6.70 5.90 0.0566
-1.68 2.83 8.29 0.0527
2.54 8.07 1.32 0.0524
3.55 3.96 -6.38 0.0327
5.79 -1.06 -3.61 0.0837
3.32 4.72 6.08 0.0426
-0.33 -4.16 -8.04 0.0381
1.88 2.89 8.17 0.0485
-2.53 5.56 6.12 0.0692
-5.58 3.21 -2.88 0.0954
-1.40 -7.63 -4.27 0.0296
1.10 -8.39 -2.64 0.0637
0.51 -2.90 -8.57 0.0404
-0.67 6.25 -6.41 0.0726
-1.07 8.10 3.48 0.0659
-0.25 0.77 9.06 0.0443
0.74 -6.70 5.90 0.0566

_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            60484
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.328
_diffrn_reflns_theta_min         4.508
_diffrn_ambient_temperature      99.95
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.749
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                3938
_reflns_number_total             3994
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.132
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 
;
 Flack x determined using 1673 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3994
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.052
_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)+(0.0405P)²+0.2628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0711
_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:
 C13(H13), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,
 H19B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O1 O 0.75291(11) 0.61726(7) 0.15089(7) 0.0252(2) Uani 1 1 d . . . . .
N1 N 0.83181(12) 0.66266(8) 0.30125(8) 0.0204(2) Uani 1 1 d . . . . .
N2 N 0.84740(12) 0.53404(8) 0.41065(8) 0.0215(2) Uani 1 1 d . . . . .
N3 N 0.96329(12) 0.52717(9) 0.26589(9) 0.0242(3) Uani 1 1 d . . . . .
C1 C 0.74683(14) 0.67806(10) 0.21342(9) 0.0203(3) Uani 1 1 d . . . . .
C2 C 0.81783(14) 0.74266(10) 0.36552(10) 0.0208(3) Uani 1 1 d . . . . .
C3 C 0.72041(14) 0.80981(10) 0.33385(10) 0.0209(3) Uani 1 1 d . . . . .
C4 C 0.70304(15) 0.89196(11) 0.39193(10) 0.0256(3) Uani 1 1 d . . . . .
H4 H 0.637914 0.939860 0.374130 0.031 Uiso 1 1 calc R U . . .
C5 C 0.77895(17) 0.90527(11) 0.47530(11) 0.0294(3) Uani 1 1 d . . . . .
H5 H 0.764051 0.961178 0.513821 0.035 Uiso 1 1 calc R U . . .
C6 C 0.87599(17) 0.83703(11) 0.50190(11) 0.0294(3) Uani 1 1 d . . . . .
H6 H 0.927899 0.846684 0.558366 0.035 Uiso 1 1 calc R U . . .
C7 C 0.89773(15) 0.75475(11) 0.44656(10) 0.0252(3) Uani 1 1 d . . . . .
H7 H 0.965106 0.708142 0.463537 0.030 Uiso 1 1 calc R U . . .
C8 C 0.88210(13) 0.57357(10) 0.32681(10) 0.0200(3) Uani 1 1 d . . . . .
C9 C 0.93655(17) 0.46774(12) 0.46313(12) 0.0323(3) Uani 1 1 d . . . . .
H9A H 0.898892 0.401689 0.460560 0.049 Uiso 1 1 calc R U . . .
H9B H 0.942957 0.488877 0.529768 0.049 Uiso 1 1 calc R U . . .
H9C H 1.027621 0.468155 0.434254 0.049 Uiso 1 1 calc R U . . .
C10 C 0.72291(15) 0.56121(11) 0.46175(10) 0.0252(3) Uani 1 1 d . . . . .
H10A H 0.659649 0.593243 0.417621 0.038 Uiso 1 1 calc R U . . .
H10B H 0.745810 0.605934 0.513828 0.038 Uiso 1 1 calc R U . . .
H10C H 0.679887 0.502637 0.488016 0.038 Uiso 1 1 calc R U . . .
C11 C 0.96472(15) 0.42108(11) 0.25580(12) 0.0299(3) Uani 1 1 d . . . . .
H11A H 0.952978 0.403765 0.188458 0.045 Uiso 1 1 calc R U . . .
H11B H 0.890098 0.392959 0.293318 0.045 Uiso 1 1 calc R U . . .
H11C H 1.052032 0.395498 0.278883 0.045 Uiso 1 1 calc R U . . .
C12 C 1.04378(17) 0.57962(13) 0.19452(12) 0.0352(4) Uani 1 1 d . . . . .
H12A H 1.000083 0.573410 0.131917 0.053 Uiso 1 1 calc R U . . .
H12B H 1.135896 0.552021 0.191746 0.053 Uiso 1 1 calc R U . . .
H12C H 1.049254 0.648571 0.212120 0.053 Uiso 1 1 calc R U . . .
C13 C 0.49338(14) 0.73853(10) 0.24356(10) 0.0210(3) Uani 1 1 d . . . . .
H13 H 0.489911 0.685794 0.292705 0.025 Uiso 1 1 calc R U . . .
C14 C 0.43885(15) 0.69647(11) 0.14907(10) 0.0250(3) Uani 1 1 d . . . . .
H14A H 0.484627 0.633368 0.137186 0.030 Uiso 1 1 calc R U . . .
H14B H 0.340156 0.683215 0.156661 0.030 Uiso 1 1 calc R U . . .
C15 C 0.45852(15) 0.76148(11) 0.06062(10) 0.0255(3) Uani 1 1 d . . . . .
H15A H 0.441325 0.722238 0.002596 0.031 Uiso 1 1 calc R U . . .
H15B H 0.390248 0.814574 0.062236 0.031 Uiso 1 1 calc R U . . .
C16 C 0.60150(15) 0.80620(11) 0.05401(10) 0.0240(3) Uani 1 1 d . . . . .
H16A H 0.601810 0.855657 0.002615 0.029 Uiso 1 1 calc R U . . .
H16B H 0.667059 0.754561 0.035925 0.029 Uiso 1 1 calc R U . . .
C17 C 0.65048(14) 0.85424(10) 0.14713(9) 0.0206(3) Uani 1 1 d . . . . .
H17 H 0.745786 0.878051 0.136908 0.025 Uiso 1 1 calc R U . . .
C18 C 0.56173(14) 0.94199(10) 0.17752(11) 0.0242(3) Uani 1 1 d . . . . .
H18A H 0.548959 0.984619 0.121259 0.029 Uiso 1 1 calc R U . . .
H18B H 0.612867 0.979824 0.225860 0.029 Uiso 1 1 calc R U . . .
C19 C 0.41915(15) 0.91760(10) 0.21906(11) 0.0253(3) Uani 1 1 d . . . . .
H19A H 0.388345 0.973682 0.257864 0.030 Uiso 1 1 calc R U . . .
H19B H 0.354400 0.910569 0.165276 0.030 Uiso 1 1 calc R U . . .
C20 C 0.41021(14) 0.82539(10) 0.28105(10) 0.0238(3) Uani 1 1 d . . . . .
H20A H 0.442272 0.841421 0.346170 0.029 Uiso 1 1 calc R U . . .
H20B H 0.313323 0.805619 0.285910 0.029 Uiso 1 1 calc R U . . .
B1 B 0.65319(16) 0.77475(11) 0.23368(11) 0.0192(3) 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
O1 C1 1.2119(17) . ?
N1 C1 1.5011(17) . ?
N1 C2 1.4272(18) . ?
N1 C8 1.3669(17) . ?
N2 C8 1.3382(18) . ?
N2 C9 1.4606(18) . ?
N2 C10 1.4631(18) . ?
N3 C8 1.3298(18) . ?
N3 C11 1.4639(19) . ?
N3 C12 1.4634(19) . ?
C1 B1 1.639(2) . ?
C2 C3 1.3998(19) . ?
C2 C7 1.3894(19) . ?
C3 C4 1.401(2) . ?
C3 B1 1.624(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(2) . ?
C7 H7 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.5404(19) . ?
C13 C20 1.5374(19) . ?
C13 B1 1.649(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.540(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.533(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.5391(19) . ?
C17 H17 1.0000 . ?
C17 C18 1.546(2) . ?
C17 B1 1.6320(19) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.5504(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.5383(19) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?

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
C2 N1 C1 110.83(11) . . ?
C8 N1 C1 122.76(11) . . ?
C8 N1 C2 123.94(11) . . ?
C8 N2 C9 122.88(12) . . ?
C8 N2 C10 122.56(12) . . ?
C9 N2 C10 114.30(12) . . ?
C8 N3 C11 123.01(12) . . ?
C8 N3 C12 121.69(12) . . ?
C12 N3 C11 114.77(13) . . ?
O1 C1 N1 117.94(12) . . ?
O1 C1 B1 135.32(12) . . ?
N1 C1 B1 106.43(11) . . ?
C3 C2 N1 111.88(12) . . ?
C7 C2 N1 123.62(13) . . ?
C7 C2 C3 124.39(13) . . ?
C2 C3 C4 115.41(12) . . ?
C2 C3 B1 110.82(12) . . ?
C4 C3 B1 133.75(12) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.75(14) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.12(14) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.39(13) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 H7 121.1 . . ?
C6 C7 C2 117.89(13) . . ?
C6 C7 H7 121.1 . . ?
N2 C8 N1 120.11(12) . . ?
N3 C8 N1 118.46(12) . . ?
N3 C8 N2 121.42(12) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13 108.0 . . ?
C14 C13 B1 111.75(11) . . ?
C20 C13 H13 108.0 . . ?
C20 C13 C14 113.62(12) . . ?
C20 C13 B1 107.35(11) . . ?
B1 C13 H13 108.0 . . ?
C13 C14 H14A 108.4 . . ?
C13 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 C13 115.53(11) . . ?
C15 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
C14 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 C14 113.30(12) . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C15 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
C15 C16 C17 113.93(11) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C16 C17 H17 108.1 . . ?
C16 C17 C18 113.09(11) . . ?
C16 C17 B1 110.39(11) . . ?
C18 C17 H17 108.1 . . ?
C18 C17 B1 109.02(11) . . ?
B1 C17 H17 108.1 . . ?
C17 C18 H18A 108.2 . . ?
C17 C18 H18B 108.2 . . ?
C17 C18 C19 116.24(11) . . ?
H18A C18 H18B 107.4 . . ?
C19 C18 H18A 108.2 . . ?
C19 C18 H18B 108.2 . . ?
C18 C19 H19A 108.2 . . ?
C18 C19 H19B 108.2 . . ?
H19A C19 H19B 107.4 . . ?
C20 C19 C18 116.18(11) . . ?
C20 C19 H19A 108.2 . . ?
C20 C19 H19B 108.2 . . ?
C13 C20 C19 114.57(11) . . ?
C13 C20 H20A 108.6 . . ?
C13 C20 H20B 108.6 . . ?
C19 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C1 B1 C13 107.58(11) . . ?
C3 B1 C1 99.37(10) . . ?
C3 B1 C13 113.72(11) . . ?
C3 B1 C17 116.78(11) . . ?
C17 B1 C1 114.99(11) . . ?
C17 B1 C13 104.40(11) . . ?

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 C1 B1 C3 -179.37(15) . . . . ?
O1 C1 B1 C13 62.0(2) . . . . ?
O1 C1 B1 C17 -53.9(2) . . . . ?
N1 C1 B1 C3 7.51(13) . . . . ?
N1 C1 B1 C13 -111.17(12) . . . . ?
N1 C1 B1 C17 133.01(11) . . . . ?
N1 C2 C3 C4 -178.45(12) . . . . ?
N1 C2 C3 B1 0.34(16) . . . . ?
N1 C2 C7 C6 178.47(13) . . . . ?
C1 N1 C2 C3 5.13(15) . . . . ?
C1 N1 C2 C7 -171.20(13) . . . . ?
C1 N1 C8 N2 -120.08(14) . . . . ?
C1 N1 C8 N3 58.64(18) . . . . ?
C2 N1 C1 O1 177.30(12) . . . . ?
C2 N1 C1 B1 -8.17(14) . . . . ?
C2 N1 C8 N2 40.45(19) . . . . ?
C2 N1 C8 N3 -140.83(13) . . . . ?
C2 C3 C4 C5 0.3(2) . . . . ?
C2 C3 B1 C1 -4.94(14) . . . . ?
C2 C3 B1 C13 109.06(13) . . . . ?
C2 C3 B1 C17 -129.20(13) . . . . ?
C3 C2 C7 C6 2.6(2) . . . . ?
C3 C4 C5 C6 1.0(2) . . . . ?
C4 C3 B1 C1 173.55(15) . . . . ?
C4 C3 B1 C13 -72.45(19) . . . . ?
C4 C3 B1 C17 49.3(2) . . . . ?
C4 C5 C6 C7 -0.5(2) . . . . ?
C5 C6 C7 C2 -1.1(2) . . . . ?
C7 C2 C3 C4 -2.2(2) . . . . ?
C7 C2 C3 B1 176.64(13) . . . . ?
C8 N1 C1 O1 -19.92(19) . . . . ?
C8 N1 C1 B1 154.61(12) . . . . ?
C8 N1 C2 C3 -157.42(13) . . . . ?
C8 N1 C2 C7 26.3(2) . . . . ?
C9 N2 C8 N1 -150.67(13) . . . . ?
C9 N2 C8 N3 30.6(2) . . . . ?
C10 N2 C8 N1 23.10(19) . . . . ?
C10 N2 C8 N3 -155.58(13) . . . . ?
C11 N3 C8 N1 -145.76(13) . . . . ?
C11 N3 C8 N2 32.9(2) . . . . ?
C12 N3 C8 N1 25.4(2) . . . . ?
C12 N3 C8 N2 -155.91(14) . . . . ?
C13 C14 C15 C16 45.00(17) . . . . ?
C14 C13 C20 C19 -67.16(15) . . . . ?
C14 C13 B1 C1 -65.28(14) . . . . ?
C14 C13 B1 C3 -174.29(11) . . . . ?
C14 C13 B1 C17 57.32(14) . . . . ?
C14 C15 C16 C17 -48.58(16) . . . . ?
C15 C16 C17 C18 -63.30(15) . . . . ?
C15 C16 C17 B1 59.14(15) . . . . ?
C16 C17 C18 C19 73.90(15) . . . . ?
C16 C17 B1 C1 56.69(15) . . . . ?
C16 C17 B1 C3 172.56(11) . . . . ?
C16 C17 B1 C13 -60.94(13) . . . . ?
C17 C18 C19 C20 36.23(18) . . . . ?
C18 C17 B1 C1 -178.51(11) . . . . ?
C18 C17 B1 C3 -62.64(15) . . . . ?
C18 C17 B1 C13 63.86(13) . . . . ?
C18 C19 C20 C13 -40.35(18) . . . . ?
C20 C13 C14 C15 70.11(15) . . . . ?
C20 C13 B1 C1 169.51(11) . . . . ?
C20 C13 B1 C3 60.50(14) . . . . ?
C20 C13 B1 C17 -67.89(13) . . . . ?
B1 C3 C4 C5 -178.12(15) . . . . ?
B1 C13 C14 C15 -51.55(16) . . . . ?
B1 C13 C20 C19 56.92(15) . . . . ?
B1 C17 C18 C19 -49.30(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2091788'
loop_
_audit_author_name
_audit_author_address
'Daniel Unruh'
;Texas Tech University
United States of America
;
_audit_update_record             
;
2021-06-23 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT250_6                   
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.4 Note  
RESPONSE: Due to the disorder about the interstitial benzene molecules in the 
          structure.
;
_vrf_PLAT340_6                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.005 Ang.  
RESPONSE: The crystals did not diffract very well at high angles.
;
_vrf_PLAT410_6                   
;
PROBLEM: Short Intra H...H Contact  H15B     ..H19B     .       1.98 Ang.  
RESPONSE: This is a typical H...H contact distance in the carbon substituted 
          9-Borabicyclo[3.3.1]nonane molecule.
;
_vrf_PLAT906_6                   
;
PROBLEM: Large K Value in the Analysis of Variance ......      3.489 Check 
RESPONSE: Due to weak high angle diffraction and slight diffuse scattering 
          about the Bragg peaks that was not accounted for during the
          integration of the data.
;
_vrf_PLAT911_6                   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         29 Report
RESPONSE: These reflections were omitted during the absorption correction.
;
_vrf_PLAT975_6                   
;
PROBLEM: Check Calcd Resid. Dens.  1.02A   From O2              0.87 eA-3  
RESPONSE: This was determined to be a spurious peak.
;
_vrf_PLAT977_6                   
;
PROBLEM: Check Negative Difference Density on H28B             -0.31 eA-3  
RESPONSE: Due to the positional disorder of benzene molecules in the 
          interstitial space.
;
_vrf_PLAT978_6                   
;
PROBLEM: Number C-C Bonds with Positive Residual Density.          0 Info  
RESPONSE: The majority of the residual electron density is clustered around
          the triflate molecule.
;
# end Validation Reply Form

_audit_creation_date             2021-04-28
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H31 B N3 O, C F3 O3 S, 2(C6 H6)'
_chemical_formula_sum            'C33 H43 B F3 N3 O4 S'
_chemical_formula_weight         645.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5533(3)
_cell_length_b                   11.0017(2)
_cell_length_c                   13.6961(4)
_cell_angle_alpha                87.344(2)
_cell_angle_beta                 86.740(2)
_cell_angle_gamma                80.246(2)
_cell_volume                     1563.56(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16375
_cell_measurement_theta_min      3.218
_cell_measurement_theta_max      75.403
_exptl_absorpt_coefficient_mu    1.437
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.40.70a (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_correction_T_min  0.345
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.703
_shelx_estimated_absorpt_T_max   0.854
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_F_000             684
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.17 -6.84 -2.44 0.0845
4.75 5.87 1.66 0.1059
-5.08 3.65 1.74 0.0681
-2.11 6.14 2.36 0.0913
-0.76 0.97 -8.71 0.0469
3.03 6.45 3.38 0.1061
0.43 -1.73 8.51 0.0580
-1.42 -5.35 5.51 0.0640
0.27 -6.86 1.60 0.0670
3.21 -4.55 4.50 0.0639
4.81 4.74 4.56 0.1055
-4.02 3.35 -5.19 0.0719
3.74 -3.71 -5.03 0.0803
-0.59 -6.62 -3.74 0.0872
5.20 5.48 -0.29 0.1130
-1.79 5.47 4.74 0.0846
4.41 -4.43 -1.95 0.0803
-0.97 -4.75 -6.94 0.0797
1.40 -0.70 -8.56 0.0613
2.40 1.50 -7.99 0.0677
-2.67 -2.19 7.62 0.0613
-1.72 0.04 8.48 0.0640
-1.17 -3.17 -8.15 0.0733
-0.56 -6.35 3.75 0.0609
1.87 -3.12 7.33 0.0550
3.62 1.90 7.69 0.0882
-4.40 -0.03 6.50 0.0656
-4.37 4.37 -2.41 0.0668
0.17 -6.84 -2.44 0.0845
4.75 5.87 1.66 0.1059
-5.08 3.65 1.74 0.0681
-2.11 6.14 2.36 0.0913
-0.76 0.97 -8.71 0.0469
3.03 6.45 3.38 0.1061
0.43 -1.73 8.51 0.0580
-1.42 -5.35 5.51 0.0640
0.27 -6.86 1.60 0.0670
3.21 -4.55 4.50 0.0639
4.81 4.74 4.56 0.1055
-4.02 3.35 -5.19 0.0719
3.74 -3.71 -5.03 0.0803
-0.59 -6.62 -3.74 0.0872
5.20 5.48 -0.29 0.1130
-1.79 5.47 4.74 0.0846
4.41 -4.43 -1.95 0.0803
-0.97 -4.75 -6.94 0.0797
1.40 -0.70 -8.56 0.0613
2.40 1.50 -7.99 0.0677
-2.67 -2.19 7.62 0.0613
-4.37 4.37 -2.41 0.0668

_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.113
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36700
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.783
_diffrn_reflns_theta_min         3.234
_diffrn_ambient_temperature      100.20
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5692
_reflns_number_total             6402
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.082
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.0030(8)
_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   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6402
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0836
_refine_ls_restrained_S_all      1.059
_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)+(0.1519P)²+2.0098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2380
_refine_ls_wR_factor_ref         0.2439
_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, All O(H) groups
2. Uiso/Uaniso restraints and constraints
C28B \\sim C29B \\sim C30B \\sim C31B \\sim C32B \\sim C33B \\sim C28A \\sim
C29A \\sim C30A \\sim C31A \\sim C32A \\sim C33A: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 2A
3. Others
 Sof(C28B)=Sof(H28B)=Sof(C29B)=Sof(H29B)=Sof(C30B)=Sof(H30B)=Sof(C31B)=
 Sof(H31B)=Sof(C32B)=Sof(H32B)=Sof(C33B)=Sof(H33B)=1-FVAR(1)
 Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=
 Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C13(H13), C17(H17)
4.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,
 H19B), C20(H20A,H20B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C28B(H28B), C29B(H29B), C30B(H30B),
 C31B(H31B), C32B(H32B), C33B(H33B), C28A(H28A), C29A(H29A), C30A(H30A),
 C31A(H31A), C32A(H32A), C33A(H33A), C22(H22), C23(H23), C24(H24), C25(H25),
 C26(H26), C27(H27)
4.d Fitted hexagon refined as free rotating group:
 C28B(C29B,C30B,C31B,C32B,C33B), C28A(C29A,C30A,C31A,C32A,C33A)
4.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
4.f Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O1 O 0.74637(18) 0.54793(18) 0.18807(16) 0.0297(5) Uani 1 1 d . . . . .
H1 H 0.785722 0.474957 0.192172 0.045 Uiso 1 1 calc R U . . .
N1 N 0.3868(2) 0.6049(2) 0.20102(17) 0.0242(5) Uani 1 1 d . . . . .
N2 N 0.2041(2) 0.7268(2) 0.27421(19) 0.0296(5) Uani 1 1 d . . . . .
N3 N 0.1851(2) 0.6222(2) 0.13316(18) 0.0260(5) Uani 1 1 d . . . . .
C1 C 0.5067(2) 0.6687(2) 0.1835(2) 0.0243(5) Uani 1 1 d . . . . .
C2 C 0.4206(3) 0.4738(2) 0.20054(19) 0.0238(5) Uani 1 1 d . . . . .
C3 C 0.5529(3) 0.4329(2) 0.1890(2) 0.0252(6) Uani 1 1 d . . . . .
C4 C 0.5992(3) 0.3064(3) 0.1913(2) 0.0286(6) Uani 1 1 d . . . . .
H4 H 0.689052 0.277445 0.182907 0.034 Uiso 1 1 calc R U . . .
C5 C 0.5149(3) 0.2228(3) 0.2057(2) 0.0305(6) Uani 1 1 d . . . . .
H5 H 0.546640 0.136672 0.205999 0.037 Uiso 1 1 calc R U . . .
C6 C 0.3838(3) 0.2651(3) 0.2197(2) 0.0302(6) Uani 1 1 d . . . . .
H6 H 0.326736 0.207117 0.230496 0.036 Uiso 1 1 calc R U . . .
C7 C 0.3340(3) 0.3909(2) 0.2182(2) 0.0277(6) Uani 1 1 d . . . . .
H7 H 0.244378 0.419427 0.228776 0.033 Uiso 1 1 calc R U . . .
C8 C 0.2577(2) 0.6543(2) 0.2014(2) 0.0244(5) Uani 1 1 d . . . . .
C9 C 0.0941(3) 0.8258(3) 0.2599(3) 0.0371(7) Uani 1 1 d . . . . .
H9A H 0.077998 0.836928 0.189987 0.056 Uiso 1 1 calc R U . . .
H9B H 0.113170 0.902814 0.284215 0.056 Uiso 1 1 calc R U . . .
H9C H 0.017716 0.803913 0.295787 0.056 Uiso 1 1 calc R U . . .
C10 C 0.2479(3) 0.7070(3) 0.3733(2) 0.0373(7) Uani 1 1 d . . . . .
H10A H 0.179115 0.682039 0.416785 0.056 Uiso 1 1 calc R U . . .
H10B H 0.270317 0.783597 0.395682 0.056 Uiso 1 1 calc R U . . .
H10C H 0.323811 0.641894 0.374201 0.056 Uiso 1 1 calc R U . . .
C11 C 0.2390(3) 0.5695(3) 0.0407(2) 0.0286(6) Uani 1 1 d . . . . .
H11A H 0.325926 0.588417 0.027693 0.043 Uiso 1 1 calc R U . . .
H11B H 0.184333 0.604878 -0.012486 0.043 Uiso 1 1 calc R U . . .
H11C H 0.242750 0.479763 0.044961 0.043 Uiso 1 1 calc R U . . .
C12 C 0.0474(3) 0.6157(3) 0.1512(2) 0.0319(6) Uani 1 1 d . . . . .
H12A H 0.025313 0.619506 0.221594 0.048 Uiso 1 1 calc R U . . .
H12B H 0.029636 0.537986 0.127301 0.048 Uiso 1 1 calc R U . . .
H12C H -0.004267 0.685235 0.116738 0.048 Uiso 1 1 calc R U . . .
C13 C 0.5124(3) 0.7268(2) 0.0775(2) 0.0256(6) Uani 1 1 d . . . . .
H13 H 0.505256 0.661161 0.030963 0.031 Uiso 1 1 calc R U . . .
C14 C 0.3990(3) 0.8333(2) 0.0618(2) 0.0278(6) Uani 1 1 d . . . . .
H14A H 0.404703 0.865981 -0.006631 0.033 Uiso 1 1 calc R U . . .
H14B H 0.317167 0.800784 0.071704 0.033 Uiso 1 1 calc R U . . .
C15 C 0.3972(3) 0.9386(3) 0.1309(2) 0.0308(6) Uani 1 1 d . . . . .
H15A H 0.313766 0.995051 0.127394 0.037 Uiso 1 1 calc R U . . .
H15B H 0.466101 0.985991 0.109043 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4165(3) 0.8930(2) 0.2376(2) 0.0307(6) Uani 1 1 d . . . . .
H16A H 0.332500 0.878101 0.267289 0.037 Uiso 1 1 calc R U . . .
H16B H 0.442767 0.959938 0.273562 0.037 Uiso 1 1 calc R U . . .
C17 C 0.5166(3) 0.7744(2) 0.2534(2) 0.0270(6) Uani 1 1 d . . . . .
H17 H 0.504002 0.742694 0.322226 0.032 Uiso 1 1 calc R U . . .
C18 C 0.6541(3) 0.8050(3) 0.2400(2) 0.0329(6) Uani 1 1 d . . . . .
H18A H 0.661769 0.872172 0.283764 0.040 Uiso 1 1 calc R U . . .
H18B H 0.716170 0.731428 0.260135 0.040 Uiso 1 1 calc R U . . .
C19 C 0.6906(3) 0.8444(3) 0.1347(2) 0.0323(6) Uani 1 1 d . . . . .
H19A H 0.785381 0.837173 0.127167 0.039 Uiso 1 1 calc R U . . .
H19B H 0.653214 0.932371 0.123401 0.039 Uiso 1 1 calc R U . . .
C20 C 0.6450(3) 0.7683(2) 0.0556(2) 0.0282(6) Uani 1 1 d . . . . .
H20A H 0.710667 0.693746 0.045452 0.034 Uiso 1 1 calc R U . . .
H20B H 0.641115 0.817972 -0.006686 0.034 Uiso 1 1 calc R U . . .
B1 B 0.6186(3) 0.5475(3) 0.1878(2) 0.0254(6) Uani 1 1 d . . . . .
S1 S 1.01910(6) 0.24997(6) 0.17215(6) 0.0309(2) Uani 1 1 d . . . . .
F1 F 0.9018(2) 0.05859(19) 0.1687(2) 0.0596(7) Uani 1 1 d . . . . .
F2 F 0.8951(2) 0.16894(19) 0.03542(18) 0.0578(7) Uani 1 1 d . . . . .
F3 F 1.0709(2) 0.04975(18) 0.07317(18) 0.0525(6) Uani 1 1 d . . . . .
O2 O 0.8988(2) 0.32093(19) 0.20872(18) 0.0364(5) Uani 1 1 d . . . . .
O3 O 1.0850(2) 0.3126(2) 0.0957(2) 0.0508(7) Uani 1 1 d . . . . .
O4 O 1.0970(2) 0.1861(2) 0.2466(2) 0.0461(6) Uani 1 1 d . . . . .
C21 C 0.9695(3) 0.1254(3) 0.1091(3) 0.0372(7) Uani 1 1 d . . . . .
C28B C 0.7516(12) 0.0629(12) 0.4134(9) 0.104(4) Uani 0.398(7) 1 d G U P A -2
H28B H 0.687922 0.098611 0.369483 0.125 Uiso 0.398(7) 1 calc R U P A -2
C29B C 0.8736(14) 0.0951(11) 0.4047(9) 0.107(4) Uani 0.398(7) 1 d G U P A -2
H29B H 0.893371 0.152869 0.354765 0.128 Uiso 0.398(7) 1 calc R U P A -2
C30B C 0.9668(10) 0.0428(13) 0.4689(10) 0.101(4) Uani 0.398(7) 1 d G U P A -2
H30B H 1.050221 0.064865 0.462944 0.122 Uiso 0.398(7) 1 calc R U P A -2
C31B C 0.9379(11) -0.0417(13) 0.5419(9) 0.099(4) Uani 0.398(7) 1 d G U P A -2
H31B H 1.001624 -0.077398 0.585842 0.119 Uiso 0.398(7) 1 calc R U P A -2
C32B C 0.8159(12) -0.0739(11) 0.5507(7) 0.094(4) Uani 0.398(7) 1 d G U P A -2
H32B H 0.796176 -0.131658 0.600561 0.113 Uiso 0.398(7) 1 calc R U P A -2
C33B C 0.7227(10) -0.0216(12) 0.4864(9) 0.097(3) Uani 0.398(7) 1 d G U P A -2
H33B H 0.639324 -0.043655 0.492383 0.116 Uiso 0.398(7) 1 calc R U P A -2
C28A C 0.6095(6) 0.0650(6) 0.4410(5) 0.088(3) Uani 0.602(7) 1 d G U P A -1
H28A H 0.527527 0.108662 0.424330 0.105 Uiso 0.602(7) 1 calc R U P A -1
C29A C 0.7207(8) 0.0979(6) 0.3959(5) 0.102(3) Uani 0.602(7) 1 d G U P A -1
H29A H 0.714808 0.164015 0.348335 0.123 Uiso 0.602(7) 1 calc R U P A -1
C30A C 0.8406(7) 0.0341(8) 0.4203(6) 0.100(3) Uani 0.602(7) 1 d G U P A -1
H30A H 0.916674 0.056542 0.389494 0.120 Uiso 0.602(7) 1 calc R U P A -1
C31A C 0.8493(6) -0.0627(8) 0.4899(6) 0.104(3) Uani 0.602(7) 1 d G U P A -1
H31A H 0.931261 -0.106286 0.506647 0.124 Uiso 0.602(7) 1 calc R U P A -1
C32A C 0.7381(8) -0.0955(6) 0.5351(5) 0.097(3) Uani 0.602(7) 1 d G U P A -1
H32A H 0.743982 -0.161641 0.582642 0.117 Uiso 0.602(7) 1 calc R U P A -1
C33A C 0.6181(6) -0.0317(6) 0.5106(5) 0.075(2) Uani 0.602(7) 1 d G U P A -1
H33A H 0.542114 -0.054169 0.541484 0.091 Uiso 0.602(7) 1 calc R U P A -1
C22 C 0.6051(4) 0.4805(5) 0.4358(3) 0.0595(11) Uani 1 1 d . . . . .
H22 H 0.678369 0.465985 0.391608 0.071 Uiso 1 1 calc R U . . .
C23 C 0.5164(4) 0.4023(5) 0.4397(3) 0.0586(10) Uani 1 1 d . . . . .
H23 H 0.527764 0.335131 0.397088 0.070 Uiso 1 1 calc R U . . .
C24 C 0.4114(4) 0.4201(5) 0.5044(3) 0.0600(11) Uani 1 1 d . . . . .
H24 H 0.351055 0.364790 0.507851 0.072 Uiso 1 1 calc R U . . .
C25 C 0.9271(5) 0.6069(6) 0.4649(4) 0.0738(14) Uani 1 1 d . . . . .
H25 H 0.876465 0.681339 0.441864 0.089 Uiso 1 1 calc R U . . .
C26 C 0.9500(5) 0.5042(6) 0.4089(3) 0.0714(16) Uani 1 1 d . . . . .
H26 H 0.915918 0.507538 0.345887 0.086 Uiso 1 1 calc R U . . .
C27 C 1.0191(5) 0.4010(5) 0.4424(3) 0.0652(14) Uani 1 1 d . . . . .
H27 H 1.033041 0.330413 0.403272 0.078 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
O1 H1 0.8400 . ?
O1 B1 1.349(4) . ?
N1 C1 1.550(3) . ?
N1 C2 1.426(3) . ?
N1 C8 1.378(3) . ?
N2 C8 1.345(4) . ?
N2 C9 1.466(4) . ?
N2 C10 1.453(4) . ?
N3 C8 1.338(4) . ?
N3 C11 1.462(4) . ?
N3 C12 1.473(3) . ?
C1 C13 1.561(4) . ?
C1 C17 1.560(4) . ?
C1 B1 1.626(4) . ?
C2 C3 1.395(4) . ?
C2 C7 1.401(4) . ?
C3 C4 1.394(4) . ?
C3 B1 1.538(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(4) . ?
C7 H7 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.543(4) . ?
C13 C20 1.553(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.526(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.535(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.548(4) . ?
C17 H17 1.0000 . ?
C17 C18 1.544(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.533(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.545(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
S1 O2 1.449(2) . ?
S1 O3 1.438(3) . ?
S1 O4 1.429(2) . ?
S1 C21 1.817(3) . ?
F1 C21 1.331(4) . ?
F2 C21 1.335(4) . ?
F3 C21 1.326(4) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.3900 . ?
C28B C33B 1.3900 . ?
C29B H29B 0.9500 . ?
C29B C30B 1.3900 . ?
C30B H30B 0.9500 . ?
C30B C31B 1.3900 . ?
C31B H31B 0.9500 . ?
C31B C32B 1.3900 . ?
C32B H32B 0.9500 . ?
C32B C33B 1.3900 . ?
C33B H33B 0.9500 . ?
C28A H28A 0.9500 . ?
C28A C29A 1.3900 . ?
C28A C33A 1.3900 . ?
C29A H29A 0.9500 . ?
C29A C30A 1.3900 . ?
C30A H30A 0.9500 . ?
C30A C31A 1.3900 . ?
C31A H31A 0.9500 . ?
C31A C32A 1.3900 . ?
C32A H32A 0.9500 . ?
C32A C33A 1.3900 . ?
C33A H33A 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.372(7) . ?
C22 C24 1.379(7) 2_666 ?
C23 H23 0.9500 . ?
C23 C24 1.372(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.375(8) . ?
C25 C27 1.413(7) 2_766 ?
C26 H26 0.9500 . ?
C26 C27 1.319(8) . ?
C27 H27 0.9500 . ?

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 O1 H1 109.5 . . ?
C2 N1 C1 111.7(2) . . ?
C8 N1 C1 130.1(2) . . ?
C8 N1 C2 117.4(2) . . ?
C8 N2 C9 122.2(3) . . ?
C8 N2 C10 121.6(2) . . ?
C10 N2 C9 116.1(3) . . ?
C8 N3 C11 122.9(2) . . ?
C8 N3 C12 122.9(2) . . ?
C11 N3 C12 113.3(2) . . ?
N1 C1 C13 110.8(2) . . ?
N1 C1 C17 116.1(2) . . ?
N1 C1 B1 99.22(19) . . ?
C13 C1 B1 107.4(2) . . ?
C17 C1 C13 106.0(2) . . ?
C17 C1 B1 117.1(2) . . ?
C3 C2 N1 113.3(2) . . ?
C3 C2 C7 121.5(2) . . ?
C7 C2 N1 125.0(2) . . ?
C2 C3 B1 107.1(2) . . ?
C4 C3 C2 119.1(2) . . ?
C4 C3 B1 133.3(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(3) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(2) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 H7 121.1 . . ?
C6 C7 C2 117.8(2) . . ?
C6 C7 H7 121.1 . . ?
N2 C8 N1 119.8(2) . . ?
N3 C8 N1 119.5(2) . . ?
N3 C8 N2 120.5(2) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C13 H13 107.8 . . ?
C14 C13 C1 111.5(2) . . ?
C14 C13 H13 107.8 . . ?
C14 C13 C20 112.2(2) . . ?
C20 C13 C1 109.5(2) . . ?
C20 C13 H13 107.8 . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 C13 112.8(2) . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C14 C15 C16 112.8(2) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C15 C16 H16A 108.3 . . ?
C15 C16 H16B 108.3 . . ?
C15 C16 C17 116.1(2) . . ?
H16A C16 H16B 107.4 . . ?
C17 C16 H16A 108.3 . . ?
C17 C16 H16B 108.3 . . ?
C1 C17 H17 108.1 . . ?
C16 C17 C1 114.5(2) . . ?
C16 C17 H17 108.1 . . ?
C18 C17 C1 107.9(2) . . ?
C18 C17 C16 110.0(2) . . ?
C18 C17 H17 108.1 . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 C17 113.6(2) . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C18 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
C18 C19 C20 114.3(2) . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C13 C20 H20A 108.3 . . ?
C13 C20 H20B 108.3 . . ?
C19 C20 C13 116.1(2) . . ?
C19 C20 H20A 108.3 . . ?
C19 C20 H20B 108.3 . . ?
H20A C20 H20B 107.4 . . ?
O1 B1 C1 125.9(2) . . ?
O1 B1 C3 126.3(3) . . ?
C3 B1 C1 107.7(2) . . ?
O2 S1 C21 103.77(14) . . ?
O3 S1 O2 114.15(14) . . ?
O3 S1 C21 103.12(17) . . ?
O4 S1 O2 114.27(15) . . ?
O4 S1 O3 116.23(16) . . ?
O4 S1 C21 102.98(14) . . ?
F1 C21 S1 111.8(2) . . ?
F1 C21 F2 107.0(3) . . ?
F2 C21 S1 111.3(2) . . ?
F3 C21 S1 110.8(2) . . ?
F3 C21 F1 107.5(3) . . ?
F3 C21 F2 108.3(3) . . ?
C29B C28B H28B 120.0 . . ?
C29B C28B C33B 120.0 . . ?
C33B C28B H28B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C28B C29B C30B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C31B C30B C29B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C30B C31B C32B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C33B C32B C31B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C28B C33B H33B 120.0 . . ?
C32B C33B C28B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C29A C28A C33A 120.0 . . ?
C33A C28A H28A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C29A C30A C31A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C32A C31A C30A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C28A C33A H33A 120.0 . . ?
C32A C33A C28A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C23 C22 H22 119.8 . . ?
C23 C22 C24 120.4(4) . 2_666 ?
C24 C22 H22 119.8 2_666 . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C24 H24 120.6 2_666 . ?
C23 C24 C22 118.9(4) . 2_666 ?
C23 C24 H24 120.6 . . ?
C26 C25 H25 120.8 . . ?
C26 C25 C27 118.3(6) . 2_766 ?
C27 C25 H25 120.8 2_766 . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(5) . . ?
C27 C26 H26 119.9 . . ?
C25 C27 H27 119.2 2_766 . ?
C26 C27 C25 121.5(5) . 2_766 ?
C26 C27 H27 119.2 . . ?

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
N1 C1 C13 C14 65.5(3) . . . . ?
N1 C1 C13 C20 -169.6(2) . . . . ?
N1 C1 C17 C16 -69.8(3) . . . . ?
N1 C1 C17 C18 167.4(2) . . . . ?
N1 C1 B1 O1 -171.9(3) . . . . ?
N1 C1 B1 C3 9.4(3) . . . . ?
N1 C2 C3 C4 177.4(2) . . . . ?
N1 C2 C3 B1 3.9(3) . . . . ?
N1 C2 C7 C6 -177.0(3) . . . . ?
C1 N1 C2 C3 2.7(3) . . . . ?
C1 N1 C2 C7 177.4(3) . . . . ?
C1 N1 C8 N2 -69.7(4) . . . . ?
C1 N1 C8 N3 115.1(3) . . . . ?
C1 C13 C14 C15 60.3(3) . . . . ?
C1 C13 C20 C19 -48.1(3) . . . . ?
C1 C17 C18 C19 58.4(3) . . . . ?
C2 N1 C1 C13 105.2(2) . . . . ?
C2 N1 C1 C17 -133.8(2) . . . . ?
C2 N1 C1 B1 -7.4(3) . . . . ?
C2 N1 C8 N2 121.9(3) . . . . ?
C2 N1 C8 N3 -53.2(3) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C2 C3 B1 O1 172.7(3) . . . . ?
C2 C3 B1 C1 -8.6(3) . . . . ?
C3 C2 C7 C6 -2.7(4) . . . . ?
C3 C4 C5 C6 -1.2(5) . . . . ?
C4 C3 B1 O1 0.5(5) . . . . ?
C4 C3 B1 C1 179.2(3) . . . . ?
C4 C5 C6 C7 0.9(5) . . . . ?
C5 C6 C7 C2 1.0(4) . . . . ?
C7 C2 C3 C4 2.5(4) . . . . ?
C7 C2 C3 B1 -171.0(3) . . . . ?
C8 N1 C1 C13 -63.6(3) . . . . ?
C8 N1 C1 C17 57.3(4) . . . . ?
C8 N1 C1 B1 -176.3(3) . . . . ?
C8 N1 C2 C3 173.1(2) . . . . ?
C8 N1 C2 C7 -12.2(4) . . . . ?
C9 N2 C8 N1 150.3(3) . . . . ?
C9 N2 C8 N3 -34.7(4) . . . . ?
C10 N2 C8 N1 -33.1(4) . . . . ?
C10 N2 C8 N3 141.9(3) . . . . ?
C11 N3 C8 N1 -20.0(4) . . . . ?
C11 N3 C8 N2 165.0(2) . . . . ?
C12 N3 C8 N1 148.7(2) . . . . ?
C12 N3 C8 N2 -26.3(4) . . . . ?
C13 C1 C17 C16 53.6(3) . . . . ?
C13 C1 C17 C18 -69.1(3) . . . . ?
C13 C1 B1 O1 72.8(3) . . . . ?
C13 C1 B1 C3 -105.9(2) . . . . ?
C13 C14 C15 C16 -46.9(3) . . . . ?
C14 C13 C20 C19 76.4(3) . . . . ?
C14 C15 C16 C17 39.7(3) . . . . ?
C15 C16 C17 C1 -45.1(3) . . . . ?
C15 C16 C17 C18 76.6(3) . . . . ?
C16 C17 C18 C19 -67.2(3) . . . . ?
C17 C1 C13 C14 -61.2(3) . . . . ?
C17 C1 C13 C20 63.6(3) . . . . ?
C17 C1 B1 O1 -46.2(4) . . . . ?
C17 C1 B1 C3 135.1(2) . . . . ?
C17 C18 C19 C20 -41.1(3) . . . . ?
C18 C19 C20 C13 36.1(3) . . . . ?
C20 C13 C14 C15 -63.0(3) . . . . ?
B1 C1 C13 C14 172.9(2) . . . . ?
B1 C1 C13 C20 -62.2(3) . . . . ?
B1 C1 C17 C16 173.4(2) . . . . ?
B1 C1 C17 C18 50.6(3) . . . . ?
B1 C3 C4 C5 170.9(3) . . . . ?
O2 S1 C21 F1 -58.5(2) . . . . ?
O2 S1 C21 F2 61.0(3) . . . . ?
O2 S1 C21 F3 -178.5(2) . . . . ?
O3 S1 C21 F1 -177.9(2) . . . . ?
O3 S1 C21 F2 -58.3(3) . . . . ?
O3 S1 C21 F3 62.2(3) . . . . ?
O4 S1 C21 F1 60.8(2) . . . . ?
O4 S1 C21 F2 -179.6(2) . . . . ?
O4 S1 C21 F3 -59.1(3) . . . . ?
C28B C29B C30B C31B 0.0 . . . . ?
C29B C28B C33B C32B 0.0 . . . . ?
C29B C30B C31B C32B 0.0 . . . . ?
C30B C31B C32B C33B 0.0 . . . . ?
C31B C32B C33B C28B 0.0 . . . . ?
C33B C28B C29B C30B 0.0 . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C29A C28A C33A C32A 0.0 . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C31A C32A C33A C28A 0.0 . . . . ?
C33A C28A C29A C30A 0.0 . . . . ?
C22 C23 C24 C22 1.3(7) . . . 2_666 ?
C24 C22 C23 C24 -1.4(7) 2_666 . . . ?
C25 C26 C27 C25 -0.9(7) . . . 2_766 ?
C27 C25 C26 C27 0.9(7) 2_766 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_12
_database_code_depnum_ccdc_archive 'CCDC 2091791'
loop_
_audit_author_name
_audit_author_address
'Daniel Unruh'
;Texas Tech University
United States of America
;
_audit_update_record             
;
2021-06-23 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT906_12                  
;
PROBLEM: Large K Value in the Analysis of Variance ......      2.006 Check 
RESPONSE: Due to the poor diffraction quality of the high angle reflections.
;
_vrf_PLAT911_12                  
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          6 Report
RESPONSE: These reflections were omitted during the absorption correction.
;
_vrf_PLAT975_12                  
;
PROBLEM: Check Calcd Resid. Dens.  0.94A   From O3              0.49 eA-3  
RESPONSE: This is due to slight disorder about the triflate molecule that was 
          not included in the final model.
;

_audit_creation_date             2021-04-28
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H33 B N3 O, C F3 O3 S'
_chemical_formula_sum            'C22 H33 B F3 N3 O4 S'
_chemical_formula_weight         503.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C88  H132  B4  F12  N16  O12  S4  '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   12.6168(3)
_cell_length_b                   8.1837(2)
_cell_length_c                   24.2230(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.245(2)
_cell_angle_gamma                90
_cell_volume                     2424.17(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9309
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      76.9410
_cell_measurement_theta_min      3.6150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.690
_exptl_absorpt_correction_T_max  0.93384
_exptl_absorpt_correction_T_min  0.93384
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1064
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 0 -12 0.0187
4 0 12 0.0187
0 -5 0 0.1183
0 5 0 0.1183
-7 0 10 0.0053
7 0 -10 0.0035

_exptl_crystal_recrystallization_method 'Slow evaporation from hexanes'
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.009
_exptl_crystal_size_rad          0.027
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
-3.5766 0.4966 -11.9442 -0.2329 -0.9725 0.0090
3.5766 -0.4966 11.9442 0.2329 0.9725 -0.0090
0.2460 -5.3093 -0.3331 0.0229 0.1012 0.9946
-0.2460 5.3093 0.3331 -0.0229 -0.1012 -0.9946
-7.3665 -0.2320 10.1060 -0.9725 0.2329 0.0090
7.3665 0.2320 -10.1060 0.9725 -0.2329 -0.0090

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23352
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.460
_diffrn_reflns_theta_min         3.641
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  26.00   0.50   12.00    --  -47.98   8.00   6.00  100
  2  ω    -41.00  25.00   0.50   12.00    --  -47.98  38.00 150.00  132
  3  ω     29.00 122.00   0.50   12.00    --   47.98   8.00   6.00  186
  4  ω     89.00 178.00   0.50   30.00    --  107.75   8.00   6.00  178
  5  ω     95.00 178.00   0.50   30.00    --  107.75  30.00 -90.00  166
  6  ω     95.00 178.00   0.50   30.00    --  107.75  30.00-120.00  166
  7  ω     34.00  96.00   0.50   12.00    --   47.98-125.00   0.00  124
  8  ω     35.00  73.00   0.50   30.00    --  107.75 -61.00   0.00   76
  9  ω     35.00  73.00   0.50   30.00    --  107.75 -61.00 -30.00   76
 10  ω     35.00  73.00   0.50   30.00    --  107.75 -61.00 -90.00   76
 11  ω     35.00 106.00   0.50   30.00    --  107.75 -94.00 -60.00  142
 12  ω     35.00 112.00   0.50   30.00    --  107.75-125.00-180.00  154
 13  ω     35.00 112.00   0.50   30.00    --  107.75-125.00 -90.00  154
 14  ω     35.00 106.00   0.50   30.00    --  107.75 -94.00-180.00  142
 15  ω    -26.00  28.00   0.50   12.00    --   47.98  -8.00-168.00  108
 16  ω    -24.00  28.00   0.50   12.00    --  -47.98  19.00-150.00  104
 17  ω    -86.00 -13.00   0.50   30.00    --  -86.25 125.00  60.00  146
 18  ω   -122.00 -29.00   0.50   12.00    --  -47.98  -8.00-168.00  186
 19  ω     25.00 109.00   0.50   12.00    --   47.98  77.00  90.00  168
 20  ω     35.00 106.00   0.50   30.00    --  107.75 -94.00  90.00  142
 21  ω   -160.00 -67.00   0.50   30.00    --  -86.25  -8.00-168.00  186
;
_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      0.1125628000
_diffrn_orient_matrix_UB_12      0.0017864000
_diffrn_orient_matrix_UB_13      -0.0141363000
_diffrn_orient_matrix_UB_21      0.0563967000
_diffrn_orient_matrix_UB_22      -0.0204501000
_diffrn_orient_matrix_UB_23      0.0636804000
_diffrn_orient_matrix_UB_31      -0.0049861000
_diffrn_orient_matrix_UB_32      -0.1871201000
_diffrn_orient_matrix_UB_33      -0.0070418000
_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'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4017
_reflns_number_total             4958
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.081
_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     312
_refine_ls_number_reflns         4958
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.058
_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)+(0.1002P)²+0.9177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1642
_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:
 C13(H13), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,
 H19B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C21(H21A,H21B,H21C)
;
_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
O1 O 0.60512(13) 0.1624(2) 0.30832(7) 0.0389(4) Uani 1 1 d . . . . .
N1 N 0.57003(14) 0.4108(2) 0.36010(7) 0.0276(4) Uani 1 1 d . . . . .
N2 N 0.42889(14) 0.3588(2) 0.40444(7) 0.0271(4) Uani 1 1 d . . . . .
N3 N 0.38889(14) 0.4487(2) 0.30947(7) 0.0275(4) Uani 1 1 d . . . . .
C1 C 0.76457(17) 0.3485(3) 0.36731(8) 0.0300(5) Uani 1 1 d . . . . .
C2 C 0.63591(17) 0.5318(3) 0.39545(8) 0.0280(4) Uani 1 1 d . . . . .
C3 C 0.74705(18) 0.4998(3) 0.40163(8) 0.0309(5) Uani 1 1 d . . . . .
C4 C 0.81990(19) 0.6111(3) 0.43480(9) 0.0358(5) Uani 1 1 d . . . . .
H4 H 0.894816 0.593836 0.441268 0.043 Uiso 1 1 calc R U . . .
C5 C 0.7814(2) 0.7473(3) 0.45823(9) 0.0377(5) Uani 1 1 d . . . . .
H5 H 0.831146 0.819664 0.480256 0.045 Uiso 1 1 calc R U . . .
C6 C 0.6706(2) 0.7771(3) 0.44939(9) 0.0348(5) Uani 1 1 d . . . . .
H6 H 0.646209 0.870013 0.464671 0.042 Uiso 1 1 calc R U . . .
C7 C 0.59536(19) 0.6669(3) 0.41735(9) 0.0317(5) Uani 1 1 d . . . . .
H7 H 0.520468 0.684101 0.411030 0.038 Uiso 1 1 calc R U . . .
C8 C 0.45828(16) 0.4054(2) 0.35787(8) 0.0252(4) Uani 1 1 d . . . . .
C9 C 0.32558(18) 0.4064(3) 0.41756(9) 0.0301(5) Uani 1 1 d . . . . .
H9A H 0.291662 0.491806 0.392132 0.045 Uiso 1 1 calc R U . . .
H9B H 0.339885 0.444816 0.456138 0.045 Uiso 1 1 calc R U . . .
H9C H 0.277639 0.313609 0.413004 0.045 Uiso 1 1 calc R U . . .
C10 C 0.50295(19) 0.2652(3) 0.44952(9) 0.0338(5) Uani 1 1 d . . . . .
H10A H 0.561646 0.221504 0.435253 0.051 Uiso 1 1 calc R U . . .
H10B H 0.463429 0.177288 0.461481 0.051 Uiso 1 1 calc R U . . .
H10C H 0.532266 0.335564 0.481322 0.051 Uiso 1 1 calc R U . . .
C11 C 0.27436(18) 0.3978(3) 0.29255(9) 0.0326(5) Uani 1 1 d . . . . .
H11A H 0.263893 0.304125 0.314467 0.049 Uiso 1 1 calc R U . . .
H11B H 0.255369 0.370355 0.252800 0.049 Uiso 1 1 calc R U . . .
H11C H 0.228625 0.485569 0.299282 0.049 Uiso 1 1 calc R U . . .
C12 C 0.42503(19) 0.5493(3) 0.26758(9) 0.0359(5) Uani 1 1 d . . . . .
H12A H 0.496306 0.592824 0.284414 0.054 Uiso 1 1 calc R U . . .
H12B H 0.374379 0.637450 0.255662 0.054 Uiso 1 1 calc R U . . .
H12C H 0.428094 0.483517 0.235188 0.054 Uiso 1 1 calc R U . . .
C13 C 0.83106(18) 0.3889(3) 0.32244(9) 0.0328(5) Uani 1 1 d . . . . .
H13 H 0.794397 0.480359 0.299313 0.039 Uiso 1 1 calc R U . . .
C14 C 0.94829(19) 0.4447(3) 0.35165(10) 0.0391(5) Uani 1 1 d . . . . .
H14A H 0.944668 0.555465 0.365338 0.047 Uiso 1 1 calc R U . . .
H14B H 0.990405 0.447928 0.323126 0.047 Uiso 1 1 calc R U . . .
C15 C 1.01097(19) 0.3389(3) 0.40190(10) 0.0399(5) Uani 1 1 d . . . . .
H15A H 1.047515 0.251280 0.386910 0.048 Uiso 1 1 calc R U . . .
H15B H 1.067014 0.405705 0.426215 0.048 Uiso 1 1 calc R U . . .
C16 C 0.93993(19) 0.2637(3) 0.43839(10) 0.0393(5) Uani 1 1 d . . . . .
H16A H 0.978652 0.171446 0.459158 0.047 Uiso 1 1 calc R U . . .
H16B H 0.930098 0.344072 0.466145 0.047 Uiso 1 1 calc R U . . .
C17 C 0.82713(18) 0.2059(3) 0.40454(9) 0.0340(5) Uani 1 1 d . . . . .
H17 H 0.785087 0.174703 0.431947 0.041 Uiso 1 1 calc R U . . .
C18 C 0.8338(2) 0.0548(3) 0.36725(10) 0.0371(5) Uani 1 1 d . . . . .
H18A H 0.880542 -0.025951 0.390631 0.045 Uiso 1 1 calc R U . . .
H18B H 0.761320 0.007594 0.354864 0.045 Uiso 1 1 calc R U . . .
C19 C 0.8772(2) 0.0880(3) 0.31466(10) 0.0386(5) Uani 1 1 d . . . . .
H19A H 0.860407 -0.004851 0.289097 0.046 Uiso 1 1 calc R U . . .
H19B H 0.956123 0.098940 0.326322 0.046 Uiso 1 1 calc R U . . .
C20 C 0.82842(19) 0.2430(3) 0.28251(9) 0.0354(5) Uani 1 1 d . . . . .
H20A H 0.869169 0.270196 0.254624 0.043 Uiso 1 1 calc R U . . .
H20B H 0.753340 0.221603 0.262183 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4954(2) 0.1001(3) 0.29310(12) 0.0437(6) Uani 1 1 d . . . . .
H21A H 0.451517 0.166588 0.263477 0.066 Uiso 1 1 calc R U . . .
H21B H 0.465279 0.102504 0.325833 0.066 Uiso 1 1 calc R U . . .
H21C H 0.495997 -0.010292 0.279813 0.066 Uiso 1 1 calc R U . . .
B1 B 0.6392(2) 0.2961(3) 0.34032(10) 0.0305(5) Uani 1 1 d . . . . .
S1 S 0.28674(5) 0.89336(7) 0.38674(2) 0.03282(18) Uani 1 1 d . . . . .
F1 F 0.07928(14) 0.8226(2) 0.36642(9) 0.0687(5) Uani 1 1 d . . . . .
F2 F 0.17815(14) 0.70026(18) 0.44003(7) 0.0527(4) Uani 1 1 d . . . . .
F3 F 0.14089(18) 0.9548(2) 0.44429(9) 0.0701(6) Uani 1 1 d . . . . .
O2 O 0.25949(15) 1.0485(2) 0.35951(7) 0.0434(4) Uani 1 1 d . . . . .
O3 O 0.29557(18) 0.7627(2) 0.34881(8) 0.0506(5) Uani 1 1 d . . . . .
O4 O 0.37108(16) 0.8976(3) 0.43895(8) 0.0574(6) Uani 1 1 d . . . . .
C22 C 0.1662(2) 0.8403(3) 0.41086(11) 0.0408(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C21 1.436(3) . ?
O1 B1 1.349(3) . ?
N1 C2 1.434(3) . ?
N1 C8 1.398(3) . ?
N1 B1 1.441(3) . ?
N2 C8 1.327(3) . ?
N2 C9 1.468(3) . ?
N2 C10 1.466(3) . ?
N3 C8 1.327(2) . ?
N3 C11 1.462(3) . ?
N3 C12 1.464(3) . ?
C1 C3 1.537(3) . ?
C1 C13 1.563(3) . ?
C1 C17 1.565(3) . ?
C1 B1 1.614(3) . ?
C2 C3 1.398(3) . ?
C2 C7 1.378(3) . ?
C3 C4 1.399(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.398(3) . ?
C7 H7 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.543(3) . ?
C13 C20 1.532(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.544(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.534(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.532(3) . ?
C17 H17 0.9800 . ?
C17 C18 1.546(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.530(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.536(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
S1 O2 1.4334(17) . ?
S1 O3 1.4319(18) . ?
S1 O4 1.4388(17) . ?
S1 C22 1.811(3) . ?
F1 C22 1.343(3) . ?
F2 C22 1.335(3) . ?
F3 C22 1.328(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
B1 O1 C21 125.90(19) . . ?
C2 N1 B1 109.80(17) . . ?
C8 N1 C2 118.40(17) . . ?
C8 N1 B1 130.85(18) . . ?
C8 N2 C9 123.83(17) . . ?
C8 N2 C10 121.52(18) . . ?
C10 N2 C9 114.47(17) . . ?
C8 N3 C11 124.28(18) . . ?
C8 N3 C12 120.81(18) . . ?
C11 N3 C12 114.88(16) . . ?
C3 C1 C13 112.27(18) . . ?
C3 C1 C17 114.10(17) . . ?
C3 C1 B1 100.14(17) . . ?
C13 C1 C17 106.11(17) . . ?
C13 C1 B1 114.51(17) . . ?
C17 C1 B1 109.90(18) . . ?
C3 C2 N1 110.69(18) . . ?
C7 C2 N1 124.66(19) . . ?
C7 C2 C3 124.5(2) . . ?
C2 C3 C1 111.53(18) . . ?
C2 C3 C4 116.1(2) . . ?
C4 C3 C1 132.3(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.3(2) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(2) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 C6 117.8(2) . . ?
C2 C7 H7 121.1 . . ?
C6 C7 H7 121.1 . . ?
N2 C8 N1 117.78(17) . . ?
N2 C8 N3 124.47(19) . . ?
N3 C8 N1 117.74(18) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C13 H13 107.5 . . ?
C14 C13 C1 111.21(17) . . ?
C14 C13 H13 107.5 . . ?
C20 C13 C1 110.01(18) . . ?
C20 C13 H13 107.5 . . ?
C20 C13 C14 112.93(19) . . ?
C13 C14 H14A 108.2 . . ?
C13 C14 H14B 108.2 . . ?
C13 C14 C15 116.3(2) . . ?
H14A C14 H14B 107.4 . . ?
C15 C14 H14A 108.2 . . ?
C15 C14 H14B 108.2 . . ?
C14 C15 H15A 108.5 . . ?
C14 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 C14 114.89(19) . . ?
C16 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C15 C16 H16A 108.7 . . ?
C15 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C17 C16 C15 114.39(18) . . ?
C17 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C1 C17 H17 107.7 . . ?
C16 C17 C1 110.38(19) . . ?
C16 C17 H17 107.7 . . ?
C16 C17 C18 112.5(2) . . ?
C18 C17 C1 110.62(17) . . ?
C18 C17 H17 107.7 . . ?
C17 C18 H18A 108.5 . . ?
C17 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 C17 115.3(2) . . ?
C19 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C18 C19 C20 112.83(19) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C13 C20 C19 112.33(18) . . ?
C13 C20 H20A 109.1 . . ?
C13 C20 H20B 109.1 . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 B1 N1 125.8(2) . . ?
O1 B1 C1 126.2(2) . . ?
N1 B1 C1 107.81(18) . . ?
O2 S1 O4 115.14(11) . . ?
O2 S1 C22 103.63(12) . . ?
O3 S1 O2 114.45(10) . . ?
O3 S1 O4 115.12(13) . . ?
O3 S1 C22 103.42(12) . . ?
O4 S1 C22 102.73(12) . . ?
F1 C22 S1 110.65(18) . . ?
F2 C22 S1 112.48(17) . . ?
F2 C22 F1 107.2(2) . . ?
F3 C22 S1 112.02(19) . . ?
F3 C22 F1 107.0(2) . . ?
F3 C22 F2 107.2(2) . . ?

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
N1 C2 C3 C1 1.8(2) . . . . ?
N1 C2 C3 C4 179.27(18) . . . . ?
N1 C2 C7 C6 -177.62(19) . . . . ?
C1 C3 C4 C5 174.9(2) . . . . ?
C1 C13 C14 C15 47.2(3) . . . . ?
C1 C13 C20 C19 -59.5(2) . . . . ?
C1 C17 C18 C19 51.3(3) . . . . ?
C2 N1 C8 N2 -68.2(2) . . . . ?
C2 N1 C8 N3 111.2(2) . . . . ?
C2 N1 B1 O1 176.8(2) . . . . ?
C2 N1 B1 C1 1.2(2) . . . . ?
C2 C3 C4 C5 -1.9(3) . . . . ?
C3 C1 C13 C14 64.3(2) . . . . ?
C3 C1 C13 C20 -169.83(17) . . . . ?
C3 C1 C17 C16 -58.9(2) . . . . ?
C3 C1 C17 C18 175.94(18) . . . . ?
C3 C1 B1 O1 -175.8(2) . . . . ?
C3 C1 B1 N1 -0.2(2) . . . . ?
C3 C2 C7 C6 -2.0(3) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C4 C5 C6 C7 1.4(3) . . . . ?
C5 C6 C7 C2 -0.4(3) . . . . ?
C7 C2 C3 C1 -174.39(19) . . . . ?
C7 C2 C3 C4 3.1(3) . . . . ?
C8 N1 C2 C3 168.23(18) . . . . ?
C8 N1 C2 C7 -15.6(3) . . . . ?
C8 N1 B1 O1 8.4(4) . . . . ?
C8 N1 B1 C1 -167.26(19) . . . . ?
C9 N2 C8 N1 154.67(18) . . . . ?
C9 N2 C8 N3 -24.7(3) . . . . ?
C10 N2 C8 N1 -20.2(3) . . . . ?
C10 N2 C8 N3 160.5(2) . . . . ?
C11 N3 C8 N1 157.40(19) . . . . ?
C11 N3 C8 N2 -23.3(3) . . . . ?
C12 N3 C8 N1 -20.4(3) . . . . ?
C12 N3 C8 N2 158.9(2) . . . . ?
C13 C1 C3 C2 121.0(2) . . . . ?
C13 C1 C3 C4 -56.0(3) . . . . ?
C13 C1 C17 C16 65.3(2) . . . . ?
C13 C1 C17 C18 -59.9(2) . . . . ?
C13 C1 B1 O1 63.9(3) . . . . ?
C13 C1 B1 N1 -120.5(2) . . . . ?
C13 C14 C15 C16 -34.5(3) . . . . ?
C14 C13 C20 C19 65.4(3) . . . . ?
C14 C15 C16 C17 38.1(3) . . . . ?
C15 C16 C17 C1 -54.8(3) . . . . ?
C15 C16 C17 C18 69.3(3) . . . . ?
C16 C17 C18 C19 -72.7(2) . . . . ?
C17 C1 C3 C2 -118.3(2) . . . . ?
C17 C1 C3 C4 64.8(3) . . . . ?
C17 C1 C13 C14 -61.0(2) . . . . ?
C17 C1 C13 C20 64.9(2) . . . . ?
C17 C1 B1 O1 -55.4(3) . . . . ?
C17 C1 B1 N1 120.2(2) . . . . ?
C17 C18 C19 C20 -43.7(3) . . . . ?
C18 C19 C20 C13 47.3(3) . . . . ?
C20 C13 C14 C15 -77.1(3) . . . . ?
C21 O1 B1 N1 -6.9(4) . . . . ?
C21 O1 B1 C1 167.9(2) . . . . ?
B1 N1 C2 C3 -1.9(2) . . . . ?
B1 N1 C2 C7 174.3(2) . . . . ?
B1 N1 C8 N2 99.4(3) . . . . ?
B1 N1 C8 N3 -81.2(3) . . . . ?
B1 C1 C3 C2 -1.0(2) . . . . ?
B1 C1 C3 C4 -177.9(2) . . . . ?
B1 C1 C13 C14 177.61(19) . . . . ?
B1 C1 C13 C20 -56.5(2) . . . . ?
B1 C1 C17 C16 -170.41(18) . . . . ?
B1 C1 C17 C18 64.4(2) . . . . ?
O2 S1 C22 F1 63.02(19) . . . . ?
O2 S1 C22 F2 -177.17(16) . . . . ?
O2 S1 C22 F3 -56.3(2) . . . . ?
O3 S1 C22 F1 -56.70(19) . . . . ?
O3 S1 C22 F2 63.1(2) . . . . ?
O3 S1 C22 F3 -176.06(18) . . . . ?
O4 S1 C22 F1 -176.79(18) . . . . ?
O4 S1 C22 F2 -57.0(2) . . . . ?
O4 S1 C22 F3 63.9(2) . . . . ?

_olex2_date_sample_data_collection 2020-12-10
_olex2_date_sample_submission    2020-12-10
_olex2_exptl_crystal_mounting_method 'MiTiGen 50 um MicroLoop'
_olex2_submission_original_sample_id kre20_41
_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 1.834
_oxdiff_exptl_absorpt_empirical_full_min 0.554

# END of CIF

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2091787'
loop_
_audit_author_name
_audit_author_address
'Daniel Unruh'
;Texas Tech University
United States of America
;
_audit_update_record             
;
2021-06-23 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_5                   
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.2 Ratio 
RESPONSE: Due to slight rotation of the triflate and trimethyl silane moieties
          within the structure. Attempts to model these rotations as split
          sites did not improve the model.
;
_vrf_PLAT242_5                   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Si1 Check 
RESPONSE: Due to slight rotation of the methyl groups about Si1. 
;
_vrf_PLAT911_5                   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         40 Report
RESPONSE: Due to weak high angle reflections that were omitted during the 
          absorption correction.
;


_audit_creation_date             2021-04-28
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
Chamila.Manankandayalage@ttu.edu
daniel.unruh@ttu.edu
Clemens.krempner@ttu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H39 B N3 O Si, C F3 O3 S'
_chemical_formula_sum            'C24 H39 B F3 N3 O4 S Si'
_chemical_formula_weight         561.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C96  H156  B4  F12  N12  O16  S4  Si4  '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   14.7638(2)
_cell_length_b                   8.10800(10)
_cell_length_c                   24.6279(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.6140(10)
_cell_angle_gamma                90
_cell_volume                     2852.70(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12450
_cell_measurement_temperature    99.97(16)
_cell_measurement_theta_max      77.3490
_cell_measurement_theta_min      4.1780
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.698
_exptl_absorpt_coefficient_mu    1.878
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (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            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0335
3 -5 0 0.0935
0 0 15 0.0335
-3 4 -8 0.0738
-9 0 2 0.0117
9 0 -2 0.0037
-2 5 2 0.1023

_exptl_crystal_recrystallization_method 'Crystallization from benzene'
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.015
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
0.0005 -0.0003 -1.0011 -0.0070 -0.0274 0.0582
3.1934 -4.9265 0.4271 0.2194 0.9176 0.3316
-0.0449 -0.0198 15.4885 0.1032 0.4268 -0.8984
-2.6021 4.0572 -7.8233 -0.2300 -0.9598 0.1610
-9.4570 -0.3217 1.6607 -0.9968 -0.0790 0.0090
9.4570 0.3217 -1.6607 0.9968 0.0790 -0.0090
-1.5648 5.1644 2.2487 -0.0224 -0.8541 -0.5196

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23897
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.584
_diffrn_reflns_theta_min         3.093
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(16)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  27.00   0.50    5.30    --  -48.16  19.00  90.00  102
  2  ω    -49.00 -14.00   0.50   21.20    --  -86.25  45.00 150.00   70
  3  ω    -77.00  25.00   0.50    5.30    --  -48.16  91.00 -24.00  204
  4  ω    -80.00 -13.00   0.50   21.20    --  -86.25  91.00 -24.00  134
  5  ω    -49.00 -14.00   0.50   21.20    --  -86.25  45.00-180.00   70
  6  ω   -121.00 -73.00   0.50    5.30    --  -48.16-125.00 -30.00   96
  7  ω   -121.00 -73.00   0.50    5.30    --  -48.16-125.00 -60.00   96
  8  ω   -159.00 -79.00   0.50   21.20    --  -86.25 -91.00-138.00  160
  9  ω    -20.00  77.00   0.50    5.30    --   48.16 -91.00-138.00  194
 10  ω     35.00 106.00   0.50   21.20    --  107.75 -91.00-138.00  142
 11  ω     46.00  73.00   0.50   21.20    --  107.75 -61.00 -60.00   54
 12  ω     45.00  70.00   0.50   21.20    --  107.75 -61.00-120.00   50
 13  ω     35.00  73.00   0.50   21.20    --  107.75 -61.00 -90.00   76
 14  ω     35.00 107.00   0.50   21.20    --  107.75 -77.00-120.00  144
 15  ω     42.00  93.00   0.50   21.20    --  107.75-125.00   0.00  102
 16  ω     35.00  73.00   0.50   21.20    --  107.75 -61.00  60.00   76
 17  ω     35.00 107.00   0.50   21.20    --  107.75 -77.00  30.00  144
 18  ω     39.00  65.00   0.50   21.20    --  107.75 -61.00 120.00   52
 19  ω     35.00  73.00   0.50   21.20    --  107.75 -61.00  30.00   76
 20  ω     35.00  73.00   0.50   21.20    --  107.75 -61.00 -30.00   76
 21  ω     35.00  60.00   0.50   21.20    --  107.75 -61.00   0.00   50
 22  ω     95.00 178.00   0.50   21.20    --  107.75  30.00-120.00  166
 23  ω    101.00 178.00   0.50   21.20    --  107.75  91.00 -24.00  154
 24  ω    144.00 176.00   0.50   21.20    --  107.75  45.00  60.00   64
 25  ω     96.00 139.00   0.50   21.20    --  107.75  45.00  60.00   86
 26  ω     36.00 121.00   0.50    5.30    --   48.16  38.00  60.00  170
;
_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      0.1057983000
_diffrn_orient_matrix_UB_12      0.0246627000
_diffrn_orient_matrix_UB_13      0.0070031000
_diffrn_orient_matrix_UB_21      0.0190010000
_diffrn_orient_matrix_UB_22      -0.1715592000
_diffrn_orient_matrix_UB_23      0.0273916000
_diffrn_orient_matrix_UB_31      -0.0085144000
_diffrn_orient_matrix_UB_32      -0.0778719000
_diffrn_orient_matrix_UB_33      -0.0581310000
_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'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4671
_reflns_number_total             5757
_reflns_odcompleteness_completeness 99.18
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         5757
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.055
_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)+(0.0455P)²+1.6381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1113
_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:
 C16(H16), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C17(H17A,H17B), C18(H18A,
 H18B), C19(H19A,H19B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_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
Si1 Si -0.03026(4) 0.26224(7) 0.39989(3) 0.03702(15) Uani 1 1 d . . . . .
O1 O 0.05700(10) 0.27959(18) 0.36917(6) 0.0390(3) Uani 1 1 d . . . . .
N1 N 0.29705(10) 0.39430(18) 0.36089(6) 0.0242(3) Uani 1 1 d . . . . .
N2 N 0.45603(10) 0.34560(19) 0.40295(6) 0.0252(3) Uani 1 1 d . . . . .
N3 N 0.41081(10) 0.43311(19) 0.31017(6) 0.0255(3) Uani 1 1 d . . . . .
C1 C 0.21618(12) 0.2728(2) 0.33914(7) 0.0248(4) Uani 1 1 d . . . . .
C2 C 0.27772(12) 0.5091(2) 0.39949(7) 0.0247(4) Uani 1 1 d . . . . .
C3 C 0.18972(13) 0.4879(2) 0.40972(8) 0.0276(4) Uani 1 1 d . . . . .
C4 C 0.16149(14) 0.5975(2) 0.44641(8) 0.0320(4) Uani 1 1 d . . . . .
H4 H 0.103288 0.584352 0.453956 0.038 Uiso 1 1 calc R U . . .
C5 C 0.21940(14) 0.7246(2) 0.47139(8) 0.0330(4) Uani 1 1 d . . . . .
H5 H 0.200739 0.795836 0.496112 0.040 Uiso 1 1 calc R U . . .
C6 C 0.30590(14) 0.7456(2) 0.45935(8) 0.0302(4) Uani 1 1 d . . . . .
H6 H 0.344006 0.832778 0.475744 0.036 Uiso 1 1 calc R U . . .
C7 C 0.33670(13) 0.6396(2) 0.42350(8) 0.0279(4) Uani 1 1 d . . . . .
H7 H 0.394548 0.654696 0.415648 0.033 Uiso 1 1 calc R U . . .
C8 C 0.38990(12) 0.3867(2) 0.35769(7) 0.0240(4) Uani 1 1 d . . . . .
C9 C 0.43743(14) 0.2527(2) 0.45017(7) 0.0306(4) Uani 1 1 d . . . . .
H9A H 0.371068 0.242807 0.445318 0.046 Uiso 1 1 calc R U . . .
H9B H 0.464401 0.309870 0.484598 0.046 Uiso 1 1 calc R U . . .
H9C H 0.464661 0.144838 0.451473 0.046 Uiso 1 1 calc R U . . .
C10 C 0.55322(12) 0.4006(2) 0.41250(8) 0.0285(4) Uani 1 1 d . . . . .
H10A H 0.591448 0.310264 0.406346 0.043 Uiso 1 1 calc R U . . .
H10B H 0.575264 0.439171 0.450402 0.043 Uiso 1 1 calc R U . . .
H10C H 0.556694 0.488600 0.387005 0.043 Uiso 1 1 calc R U . . .
C11 C 0.35955(14) 0.5663(2) 0.27526(8) 0.0313(4) Uani 1 1 d . . . . .
H11A H 0.302609 0.588358 0.286042 0.047 Uiso 1 1 calc R U . . .
H11B H 0.344974 0.533836 0.236542 0.047 Uiso 1 1 calc R U . . .
H11C H 0.397496 0.664029 0.280353 0.047 Uiso 1 1 calc R U . . .
C12 C 0.49061(13) 0.3676(3) 0.29164(8) 0.0315(4) Uani 1 1 d . . . . .
H12A H 0.539291 0.449070 0.297529 0.047 Uiso 1 1 calc R U . . .
H12B H 0.471004 0.340544 0.252469 0.047 Uiso 1 1 calc R U . . .
H12C H 0.513772 0.270218 0.312793 0.047 Uiso 1 1 calc R U . . .
C13 C 0.31986(14) 0.0277(3) 0.32764(9) 0.0351(4) Uani 1 1 d . . . . .
H13A H 0.376403 0.091948 0.341433 0.042 Uiso 1 1 calc R U . . .
H13B H 0.334249 -0.086170 0.338615 0.042 Uiso 1 1 calc R U . . .
C14 C 0.29066(15) 0.0381(3) 0.26351(9) 0.0411(5) Uani 1 1 d . . . . .
H14A H 0.246353 -0.049436 0.249061 0.049 Uiso 1 1 calc R U . . .
H14B H 0.345281 0.020834 0.249078 0.049 Uiso 1 1 calc R U . . .
C15 C 0.24610(14) 0.2044(3) 0.24224(8) 0.0352(5) Uani 1 1 d . . . . .
H15A H 0.213164 0.192325 0.203044 0.042 Uiso 1 1 calc R U . . .
H15B H 0.295758 0.284202 0.244229 0.042 Uiso 1 1 calc R U . . .
C16 C 0.17722(13) 0.2743(2) 0.27426(7) 0.0288(4) Uani 1 1 d . . . . .
H16 H 0.163474 0.388946 0.262375 0.035 Uiso 1 1 calc R U . . .
C17 C 0.08484(13) 0.1774(3) 0.25935(8) 0.0336(4) Uani 1 1 d . . . . .
H17A H 0.038993 0.236462 0.273984 0.040 Uiso 1 1 calc R U . . .
H17B H 0.061926 0.173865 0.218824 0.040 Uiso 1 1 calc R U . . .
C18 C 0.09196(14) 0.0009(3) 0.28178(9) 0.0363(5) Uani 1 1 d . . . . .
H18A H 0.114695 -0.069382 0.256209 0.044 Uiso 1 1 calc R U . . .
H18B H 0.029722 -0.036848 0.282020 0.044 Uiso 1 1 calc R U . . .
C19 C 0.15612(15) -0.0199(2) 0.34083(9) 0.0349(4) Uani 1 1 d . . . . .
H19A H 0.176105 -0.134151 0.345461 0.042 Uiso 1 1 calc R U . . .
H19B H 0.119784 0.002017 0.367817 0.042 Uiso 1 1 calc R U . . .
C20 C 0.24406(14) 0.0906(2) 0.35531(8) 0.0297(4) Uani 1 1 d . . . . .
H20 H 0.269892 0.086386 0.396052 0.036 Uiso 1 1 calc R U . . .
C21 C -0.1041(2) 0.0935(4) 0.36226(16) 0.0766(10) Uani 1 1 d . . . . .
H21A H -0.119380 0.115023 0.322651 0.115 Uiso 1 1 calc R U . . .
H21B H -0.160598 0.086703 0.374668 0.115 Uiso 1 1 calc R U . . .
H21C H -0.070635 -0.008875 0.369880 0.115 Uiso 1 1 calc R U . . .
C22 C -0.09918(16) 0.4550(3) 0.39139(10) 0.0483(6) Uani 1 1 d . . . . .
H22A H -0.058735 0.545736 0.406255 0.072 Uiso 1 1 calc R U . . .
H22B H -0.147203 0.445839 0.411222 0.072 Uiso 1 1 calc R U . . .
H22C H -0.127399 0.473533 0.352276 0.072 Uiso 1 1 calc R U . . .
C23 C 0.02151(18) 0.2144(3) 0.47483(11) 0.0520(6) Uani 1 1 d . . . . .
H23A H 0.059497 0.117070 0.477749 0.078 Uiso 1 1 calc R U . . .
H23B H -0.027630 0.195888 0.493280 0.078 Uiso 1 1 calc R U . . .
H23C H 0.059495 0.305295 0.492305 0.078 Uiso 1 1 calc R U . . .
B1 B 0.14289(15) 0.3420(3) 0.37347(9) 0.0289(4) Uani 1 1 d . . . . .
S1 S 0.58976(4) 0.87694(6) 0.38690(2) 0.03478(13) Uani 1 1 d . . . . .
F1 F 0.73686(11) 0.91744(18) 0.47099(7) 0.0636(4) Uani 1 1 d . . . . .
F2 F 0.76704(11) 0.8034(2) 0.39929(7) 0.0685(5) Uani 1 1 d . . . . .
F3 F 0.70197(9) 0.66636(15) 0.45270(5) 0.0451(3) Uani 1 1 d . . . . .
O2 O 0.53431(12) 0.8770(3) 0.42679(7) 0.0597(5) Uani 1 1 d . . . . .
O3 O 0.60777(13) 1.03463(18) 0.36548(7) 0.0489(4) Uani 1 1 d . . . . .
O4 O 0.56648(14) 0.7495(2) 0.34501(7) 0.0589(5) Uani 1 1 d . . . . .
C24 C 0.70434(14) 0.8127(2) 0.42904(9) 0.0335(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O1 1.6563(13) . ?
Si1 C21 1.846(3) . ?
Si1 C22 1.848(3) . ?
Si1 C23 1.852(3) . ?
O1 B1 1.344(2) . ?
N1 C1 1.536(2) . ?
N1 C2 1.410(2) . ?
N1 C8 1.394(2) . ?
N2 C8 1.326(2) . ?
N2 C9 1.468(2) . ?
N2 C10 1.464(2) . ?
N3 C8 1.337(2) . ?
N3 C11 1.466(2) . ?
N3 C12 1.466(2) . ?
C1 C16 1.556(2) . ?
C1 C20 1.558(3) . ?
C1 B1 1.632(3) . ?
C2 C3 1.395(2) . ?
C2 C7 1.403(3) . ?
C3 C4 1.404(2) . ?
C3 B1 1.537(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(3) . ?
C7 H7 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.531(3) . ?
C13 C20 1.537(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.533(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.544(2) . ?
C16 H16 0.9800 . ?
C16 C17 1.536(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.527(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.532(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.543(3) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
S1 O2 1.4287(16) . ?
S1 O3 1.4334(15) . ?
S1 O4 1.4394(17) . ?
S1 C24 1.823(2) . ?
F1 C24 1.330(2) . ?
F2 C24 1.320(2) . ?
F3 C24 1.326(2) . ?

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
O1 Si1 C21 105.21(10) . . ?
O1 Si1 C22 110.24(10) . . ?
O1 Si1 C23 107.46(10) . . ?
C21 Si1 C22 109.35(14) . . ?
C21 Si1 C23 112.82(15) . . ?
C22 Si1 C23 111.54(11) . . ?
B1 O1 Si1 145.37(14) . . ?
C2 N1 C1 112.75(13) . . ?
C8 N1 C1 129.84(14) . . ?
C8 N1 C2 115.87(15) . . ?
C8 N2 C9 123.35(15) . . ?
C8 N2 C10 122.84(15) . . ?
C10 N2 C9 113.62(15) . . ?
C8 N3 C11 121.41(15) . . ?
C8 N3 C12 123.47(16) . . ?
C12 N3 C11 114.89(14) . . ?
N1 C1 C16 113.97(14) . . ?
N1 C1 C20 112.77(14) . . ?
N1 C1 B1 99.05(13) . . ?
C16 C1 C20 106.00(14) . . ?
C16 C1 B1 114.05(15) . . ?
C20 C1 B1 111.15(14) . . ?
C3 C2 N1 113.35(16) . . ?
C3 C2 C7 121.62(16) . . ?
C7 C2 N1 124.92(16) . . ?
C2 C3 C4 118.65(17) . . ?
C2 C3 B1 107.04(15) . . ?
C4 C3 B1 134.27(17) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.56(17) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.62(17) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.68(18) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 H7 121.1 . . ?
C6 C7 C2 117.82(17) . . ?
C6 C7 H7 121.1 . . ?
N2 C8 N1 119.30(15) . . ?
N2 C8 N3 121.53(16) . . ?
N3 C8 N1 118.98(16) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C14 C13 C20 113.08(16) . . ?
C20 C13 H13A 109.0 . . ?
C20 C13 H13B 109.0 . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
C13 C14 C15 112.71(16) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C14 C15 H15A 108.4 . . ?
C14 C15 H15B 108.4 . . ?
C14 C15 C16 115.46(16) . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
C1 C16 H16 108.0 . . ?
C15 C16 C1 113.65(15) . . ?
C15 C16 H16 108.0 . . ?
C17 C16 C1 108.49(15) . . ?
C17 C16 C15 110.45(16) . . ?
C17 C16 H16 108.0 . . ?
C16 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 C16 114.64(17) . . ?
C18 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C17 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C17 C18 C19 114.61(17) . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
C18 C19 H19A 108.3 . . ?
C18 C19 H19B 108.3 . . ?
C18 C19 C20 115.97(16) . . ?
H19A C19 H19B 107.4 . . ?
C20 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
C1 C20 H20 107.7 . . ?
C13 C20 C1 112.11(15) . . ?
C13 C20 C19 111.67(16) . . ?
C13 C20 H20 107.7 . . ?
C19 C20 C1 109.80(16) . . ?
C19 C20 H20 107.7 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 B1 C1 124.43(17) . . ?
O1 B1 C3 127.76(17) . . ?
C3 B1 C1 107.80(15) . . ?
O2 S1 O3 116.39(11) . . ?
O2 S1 O4 114.73(12) . . ?
O2 S1 C24 102.65(9) . . ?
O3 S1 O4 114.18(10) . . ?
O3 S1 C24 103.46(10) . . ?
O4 S1 C24 102.85(10) . . ?
F1 C24 S1 111.17(14) . . ?
F2 C24 S1 112.35(15) . . ?
F2 C24 F1 107.54(18) . . ?
F2 C24 F3 107.03(17) . . ?
F3 C24 S1 112.46(14) . . ?
F3 C24 F1 105.92(17) . . ?

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
Si1 O1 B1 C1 158.50(18) . . . . ?
Si1 O1 B1 C3 -22.1(4) . . . . ?
N1 C1 C16 C15 68.8(2) . . . . ?
N1 C1 C16 C17 -167.97(14) . . . . ?
N1 C1 C20 C13 -64.56(19) . . . . ?
N1 C1 C20 C19 170.70(14) . . . . ?
N1 C1 B1 O1 178.89(19) . . . . ?
N1 C1 B1 C3 -0.60(18) . . . . ?
N1 C2 C3 C4 -178.45(16) . . . . ?
N1 C2 C3 B1 -0.5(2) . . . . ?
N1 C2 C7 C6 177.76(17) . . . . ?
C1 N1 C2 C3 0.1(2) . . . . ?
C1 N1 C2 C7 -176.19(16) . . . . ?
C1 N1 C8 N2 -103.9(2) . . . . ?
C1 N1 C8 N3 81.0(2) . . . . ?
C1 C16 C17 C18 -55.7(2) . . . . ?
C2 N1 C1 C16 121.83(16) . . . . ?
C2 N1 C1 C20 -117.25(16) . . . . ?
C2 N1 C1 B1 0.34(18) . . . . ?
C2 N1 C8 N2 60.8(2) . . . . ?
C2 N1 C8 N3 -114.26(18) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C2 C3 B1 O1 -178.8(2) . . . . ?
C2 C3 B1 C1 0.7(2) . . . . ?
C3 C2 C7 C6 1.8(3) . . . . ?
C3 C4 C5 C6 1.0(3) . . . . ?
C4 C3 B1 O1 -1.3(4) . . . . ?
C4 C3 B1 C1 178.2(2) . . . . ?
C4 C5 C6 C7 -1.3(3) . . . . ?
C5 C6 C7 C2 -0.1(3) . . . . ?
C7 C2 C3 C4 -2.0(3) . . . . ?
C7 C2 C3 B1 175.92(17) . . . . ?
C8 N1 C1 C16 -73.1(2) . . . . ?
C8 N1 C1 C20 47.8(2) . . . . ?
C8 N1 C1 B1 165.41(17) . . . . ?
C8 N1 C2 C3 -167.22(16) . . . . ?
C8 N1 C2 C7 16.5(2) . . . . ?
C9 N2 C8 N1 22.2(3) . . . . ?
C9 N2 C8 N3 -162.86(17) . . . . ?
C10 N2 C8 N1 -152.51(16) . . . . ?
C10 N2 C8 N3 22.4(3) . . . . ?
C11 N3 C8 N1 33.7(2) . . . . ?
C11 N3 C8 N2 -141.25(18) . . . . ?
C12 N3 C8 N1 -152.13(17) . . . . ?
C12 N3 C8 N2 32.9(3) . . . . ?
C13 C14 C15 C16 -41.7(2) . . . . ?
C14 C13 C20 C1 -58.0(2) . . . . ?
C14 C13 C20 C19 65.7(2) . . . . ?
C14 C15 C16 C1 48.7(2) . . . . ?
C14 C15 C16 C17 -73.5(2) . . . . ?
C15 C16 C17 C18 69.4(2) . . . . ?
C16 C1 C20 C13 60.80(19) . . . . ?
C16 C1 C20 C19 -63.94(18) . . . . ?
C16 C1 B1 O1 57.5(3) . . . . ?
C16 C1 B1 C3 -122.03(17) . . . . ?
C16 C17 C18 C19 38.9(2) . . . . ?
C17 C18 C19 C20 -35.5(2) . . . . ?
C18 C19 C20 C1 48.9(2) . . . . ?
C18 C19 C20 C13 -76.1(2) . . . . ?
C20 C1 C16 C15 -55.86(19) . . . . ?
C20 C1 C16 C17 67.41(18) . . . . ?
C20 C1 B1 O1 -62.3(3) . . . . ?
C20 C1 B1 C3 118.21(17) . . . . ?
C20 C13 C14 C15 46.0(2) . . . . ?
C21 Si1 O1 B1 -164.4(3) . . . . ?
C22 Si1 O1 B1 77.8(3) . . . . ?
C23 Si1 O1 B1 -43.9(3) . . . . ?
B1 C1 C16 C15 -178.48(16) . . . . ?
B1 C1 C16 C17 -55.2(2) . . . . ?
B1 C1 C20 C13 -174.76(16) . . . . ?
B1 C1 C20 C19 60.50(19) . . . . ?
B1 C3 C4 C5 -176.7(2) . . . . ?
O2 S1 C24 F1 -59.91(17) . . . . ?
O2 S1 C24 F2 179.51(16) . . . . ?
O2 S1 C24 F3 58.67(16) . . . . ?
O3 S1 C24 F1 61.57(16) . . . . ?
O3 S1 C24 F2 -59.01(17) . . . . ?
O3 S1 C24 F3 -179.85(14) . . . . ?
O4 S1 C24 F1 -179.32(15) . . . . ?
O4 S1 C24 F2 60.11(17) . . . . ?
O4 S1 C24 F3 -60.73(16) . . . . ?

_olex2_date_sample_data_collection 2020-09-11
_olex2_date_sample_submission    2020-09-11
_olex2_exptl_crystal_mounting_method 'MiTeGen 50 um loop'
_olex2_submission_original_sample_id kre20_29
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_diffrn_reflns_filtered   3477
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.055
_oxdiff_exptl_absorpt_empirical_full_min 0.559
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2091785'
loop_
_audit_author_name
_audit_author_address
'Daniel Unruh'
;Texas Tech University
United States of America
;
_audit_update_record             
;
2021-06-23 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT250_3                   
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.1 Note  
RESPONSE: Due to slight disorder about the interstitial benzene molecules.
;
_vrf_PLAT340_3                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00431 Ang.  
RESPONSE: The is due to both the disorder about the interstitial benzene 
          rings and the weak high angle diffraction data.
;
_vrf_PLAT410_3                   
;
PROBLEM: Short Intra H...H Contact  H15B     ..H19B     .       1.99 Ang.  
RESPONSE: This is a typical H...H distance for the 9-borabicyclo(3.3.1)nonane
          in the boat configuration.
;
_vrf_PLAT906_3                   
;
PROBLEM: Large K Value in the Analysis of Variance ......      5.326 Check 
RESPONSE: This is due to issues with the absorption correction for weak high
          angle reflections.
;
_vrf_PLAT911_3                   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         60 Report
RESPONSE: These reflections were omitted during the integration and absorption
          correction.
;

_audit_creation_date             2021-04-28
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
Chamila.Manankandayalage@ttu.edu
daniel.unruh@ttu.edu
Clemens.krempner@ttu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H30 B N3 O, C6 H6'
_chemical_formula_sum            'C26 H36 B N3 O'
_chemical_formula_weight         417.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'B N3 O C20 H30'
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'

_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                   9.9123(3)
_cell_length_b                   21.9456(7)
_cell_length_c                   21.0718(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.476(3)
_cell_angle_gamma                90
_cell_volume                     4582.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6589
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      76.1800
_cell_measurement_theta_min      2.9010
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.952
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (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            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1808
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 12 -8 0.0176
2 -12 6 0.0302
6 -3 -4 0.0436
-1 -12 -8 0.0226
-3 8 -8 0.0201
1 -7 -12 0.0227
-3 -13 -2 0.0234
-6 1 2 0.0369
-1 -7 12 0.0239
1 2 13 0.0195
3 13 3 0.0376
1 13 6 0.0244
0 6 -12 0.0132

_exptl_crystal_recrystallization_method 'slow evaporation from benzene'
_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
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
0.3861 11.6657 -7.8262 -0.1243 -0.5231 -0.8432
2.2168 -11.9305 5.6754 0.0299 0.1296 0.9911
6.1074 -2.9901 -3.5275 -0.1992 -0.8292 0.5222
-0.5684 -11.7080 -7.6662 -0.8816 0.2116 0.4220
-3.4900 7.8262 -8.4980 -0.3696 0.0875 -0.9251
1.4404 -6.6719 -11.7648 -0.9442 -0.2801 0.1733
-2.7242 -12.7810 -1.5900 -0.5673 0.6643 0.4868
-6.3733 1.3773 1.6624 0.0216 0.8662 -0.4992
-0.9464 -6.7676 11.9145 0.5338 0.5621 0.6317
0.5438 1.7716 13.4889 0.9391 0.1743 0.2960
2.6608 12.5399 3.0467 0.6524 -0.6177 -0.4391
0.5952 12.7868 5.8635 0.8002 -0.2822 -0.5292
-0.1856 6.3949 -12.2018 -0.5873 -0.4051 -0.7007

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34975
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.151
_diffrn_reflns_theta_min         2.908
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  25.00   0.50   12.00    --  -47.70  47.00  35.00  152
  2  ω    -22.00  28.00   0.50   12.00    --  -47.70  19.00  90.00  100
  3  ω    -40.00 -14.00   0.50   32.00    --  -86.25  45.00 150.00   52
  4  ω    -49.00 -24.00   0.50   32.00    --  -86.25  45.00 120.00   50
  5  ω    -51.00 -26.00   0.50   32.00    --  -86.25  47.00  35.00   50
  6  ω    -48.00 -17.00   0.50   32.00    --  -86.25  45.00   0.00   62
  7  ω    -45.00 -14.00   0.50   32.00    --  -86.25  45.00-150.00   62
  8  ω    -49.00 -24.00   0.50   32.00    --  -86.25  45.00-180.00   50
  9  ω   -101.00 -75.00   0.50   32.00    --  -86.25 -47.00-113.00   52
 10  ω   -113.00 -60.00   0.50   12.00    --  -47.70 -47.00-113.00  106
 11  ω   -118.00 -74.00   0.50   12.00    --  -47.70-125.00-180.00   88
 12  ω    -15.00  32.00   0.50   12.00    --   47.70 -47.00-113.00   94
 13  ω     37.00  70.00   0.50   32.00    --  107.75 -61.00 -30.00   66
 14  ω     40.00  67.00   0.50   32.00    --  107.75 -94.00 -90.00   54
 15  ω     81.00 106.00   0.50   32.00    --  107.75 -94.00 -90.00   50
 16  ω     36.00  65.00   0.50   32.00    --  107.75 -61.00  30.00   58
 17  ω     38.00  94.00   0.50   32.00    --  107.75 -77.00  90.00  112
 18  ω     37.00  72.00   0.50   32.00    --  107.75 -61.00 150.00   70
 19  ω     46.00  72.00   0.50   32.00    --  107.75 -61.00 120.00   52
 20  ω     40.00  73.00   0.50   32.00    --  107.75 -61.00  90.00   66
 21  ω     42.00  68.00   0.50   32.00    --  107.75 -61.00   0.00   52
 22  ω     37.00  73.00   0.50   32.00    --  107.75 -61.00 -90.00   72
 23  ω     35.00 107.00   0.50   32.00    --  107.75 -77.00-150.00  144
 24  ω     35.00  73.00   0.50   32.00    --  107.75 -61.00-150.00   76
 25  ω    149.00 175.00   0.50   32.00    --  107.75  45.00 -30.00   52
 26  ω    105.00 144.00   0.50   32.00    --  107.75  45.00 -30.00   78
 27  ω     95.00 172.00   0.50   32.00    --  107.75  47.00  35.00  154
 28  ω     95.00 166.00   0.50   32.00    --  107.75  30.00 150.00  142
 29  ω     48.00  78.00   0.50   12.00    --   47.70  47.00  35.00   60
 30  ω   -119.00 -73.00   0.50   12.00    --  -47.70-125.00  30.00   92
;
_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      0.0203709000
_diffrn_orient_matrix_UB_12      0.0320081000
_diffrn_orient_matrix_UB_13      0.0645987000
_diffrn_orient_matrix_UB_21      -0.1357956000
_diffrn_orient_matrix_UB_22      -0.0257365000
_diffrn_orient_matrix_UB_23      0.0217756000
_diffrn_orient_matrix_UB_31      0.0729329000
_diffrn_orient_matrix_UB_32      -0.0569250000
_diffrn_orient_matrix_UB_33      0.0264819000
_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'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6138
_reflns_number_total             9335
_reflns_odcompleteness_completeness 99.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         9335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0727
_refine_ls_restrained_S_all      1.022
_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)+(0.1024P)²+3.5271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.2144
_refine_special_details          
'The AFIX 66 constraint was applied to the interstitial benzene ring (C41 < C46) due to slight disorder about the ring.'
_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:
 C13(H13), C17(H17), C33(H33), C37(H37)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,
 H19B), C20(H20A,H20B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B),
 C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C24(H24), C25(H25), C26(H26), C27(H27),
 C46(H46), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48),
  C49(H49), C50(H50), C51(H51), C52(H52)
2.d Fitted hexagon refined as free rotating group:
 C46(C41,C42,C43,C44,C45)
2.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C)
;
_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
O1 O 0.9228(2) 0.36690(9) 0.26264(11) 0.0380(5) Uani 1 1 d . . . . .
N1 N 0.5510(2) 0.36872(10) 0.24664(12) 0.0290(5) Uani 1 1 d . . . . .
N2 N 0.3544(2) 0.41314(10) 0.28468(12) 0.0334(6) Uani 1 1 d . . . . .
N3 N 0.3454(2) 0.36241(11) 0.18844(12) 0.0326(5) Uani 1 1 d . . . . .
C1 C 0.7990(3) 0.36322(12) 0.25480(14) 0.0298(6) Uani 1 1 d . . . . .
C3 C 0.7350(3) 0.30320(13) 0.24281(13) 0.0297(6) Uani 1 1 d . . . . .
C2 C 0.5943(3) 0.30822(12) 0.23762(13) 0.0287(6) Uani 1 1 d . . . . .
C4 C 0.5167(3) 0.25552(12) 0.22951(14) 0.0310(6) Uani 1 1 d . . . . .
H4 H 0.423197 0.257945 0.225675 0.037 Uiso 1 1 calc R U . . .
C5 C 0.5813(3) 0.19948(13) 0.22726(14) 0.0339(6) Uani 1 1 d . . . . .
H5 H 0.529629 0.164352 0.222337 0.041 Uiso 1 1 calc R U . . .
C6 C 0.7210(3) 0.19427(13) 0.23213(15) 0.0351(7) Uani 1 1 d . . . . .
H6 H 0.762104 0.156258 0.230114 0.042 Uiso 1 1 calc R U . . .
C7 C 0.7974(3) 0.24610(12) 0.23997(14) 0.0307(6) Uani 1 1 d . . . . .
H7 H 0.890909 0.243222 0.243392 0.037 Uiso 1 1 calc R U . . .
C8 C 0.4165(3) 0.38129(12) 0.23980(14) 0.0309(6) Uani 1 1 d . . . . .
C9 C 0.3949(3) 0.41023(14) 0.35154(15) 0.0373(7) Uani 1 1 d . . . . .
H9A H 0.473456 0.384923 0.356512 0.056 Uiso 1 1 calc R U . . .
H9B H 0.322663 0.393344 0.375413 0.056 Uiso 1 1 calc R U . . .
H9C H 0.415247 0.450506 0.366776 0.056 Uiso 1 1 calc R U . . .
C10 C 0.2372(3) 0.45223(14) 0.27047(18) 0.0413(7) Uani 1 1 d . . . . .
H10A H 0.156892 0.432766 0.284971 0.062 Uiso 1 1 calc R U . . .
H10B H 0.229214 0.458802 0.225490 0.062 Uiso 1 1 calc R U . . .
H10C H 0.248796 0.490664 0.291674 0.062 Uiso 1 1 calc R U . . .
C11 C 0.2026(3) 0.34469(14) 0.19012(17) 0.0389(7) Uani 1 1 d . . . . .
H11A H 0.148921 0.373792 0.166688 0.058 Uiso 1 1 calc R U . . .
H11B H 0.174457 0.343622 0.233356 0.058 Uiso 1 1 calc R U . . .
H11C H 0.191208 0.305076 0.171421 0.058 Uiso 1 1 calc R U . . .
C12 C 0.4083(3) 0.35198(14) 0.12762(15) 0.0371(7) Uani 1 1 d . . . . .
H12A H 0.406684 0.309220 0.118033 0.056 Uiso 1 1 calc R U . . .
H12B H 0.500062 0.365967 0.129840 0.056 Uiso 1 1 calc R U . . .
H12C H 0.359569 0.373895 0.094943 0.056 Uiso 1 1 calc R U . . .
C13 C 0.6877(3) 0.46971(13) 0.30174(15) 0.0329(6) Uani 1 1 d . . . . .
H13 H 0.669018 0.452368 0.343465 0.039 Uiso 1 1 calc R U . . .
C14 C 0.5840(3) 0.52092(13) 0.28737(15) 0.0357(7) Uani 1 1 d . . . . .
H14A H 0.495271 0.506104 0.298129 0.043 Uiso 1 1 calc R U . . .
H14B H 0.604863 0.555055 0.315172 0.043 Uiso 1 1 calc R U . . .
C15 C 0.5767(3) 0.54444(13) 0.21900(16) 0.0365(7) Uani 1 1 d . . . . .
H15A H 0.492786 0.566566 0.212522 0.044 Uiso 1 1 calc R U . . .
H15B H 0.650133 0.572961 0.213120 0.044 Uiso 1 1 calc R U . . .
C16 C 0.5848(3) 0.49476(13) 0.16881(15) 0.0341(6) Uani 1 1 d . . . . .
H16A H 0.596296 0.513688 0.127704 0.041 Uiso 1 1 calc R U . . .
H16B H 0.500032 0.472628 0.167146 0.041 Uiso 1 1 calc R U . . .
C17 C 0.7001(3) 0.44951(13) 0.18103(14) 0.0319(6) Uani 1 1 d . . . . .
H17 H 0.695871 0.418467 0.147604 0.038 Uiso 1 1 calc R U . . .
C18 C 0.8420(3) 0.47940(14) 0.18070(15) 0.0351(7) Uani 1 1 d . . . . .
H18A H 0.908604 0.447349 0.176729 0.042 Uiso 1 1 calc R U . . .
H18B H 0.847004 0.504900 0.143236 0.042 Uiso 1 1 calc R U . . .
C19 C 0.8812(3) 0.51842(14) 0.23924(15) 0.0362(7) Uani 1 1 d . . . . .
H19A H 0.978732 0.521867 0.241536 0.043 Uiso 1 1 calc R U . . .
H19B H 0.845080 0.559089 0.232745 0.043 Uiso 1 1 calc R U . . .
C20 C 0.8333(3) 0.49487(14) 0.30328(15) 0.0361(7) Uani 1 1 d . . . . .
H20A H 0.839165 0.527823 0.333910 0.043 Uiso 1 1 calc R U . . .
H20B H 0.894079 0.462878 0.317899 0.043 Uiso 1 1 calc R U . . .
B1 B 0.6837(3) 0.41527(14) 0.24979(17) 0.0311(7) Uani 1 1 d . . . . .
O2 O 1.4130(2) 0.28993(11) 0.50426(11) 0.0427(5) Uani 1 1 d . . . . .
N4 N 1.0427(2) 0.27170(11) 0.51021(12) 0.0307(5) Uani 1 1 d . . . . .
N5 N 0.8404(2) 0.22417(11) 0.53995(12) 0.0317(5) Uani 1 1 d . . . . .
N6 N 0.8420(2) 0.28889(11) 0.45300(12) 0.0335(5) Uani 1 1 d . . . . .
C21 C 1.2896(3) 0.28336(13) 0.51188(15) 0.0326(6) Uani 1 1 d . . . . .
C22 C 1.2296(3) 0.29979(12) 0.57270(14) 0.0315(6) Uani 1 1 d . . . . .
C23 C 1.0891(3) 0.29151(12) 0.57032(14) 0.0287(6) Uani 1 1 d . . . . .
C24 C 1.0143(3) 0.30658(13) 0.62336(14) 0.0326(6) Uani 1 1 d . . . . .
H24 H 0.920968 0.301997 0.622665 0.039 Uiso 1 1 calc R U . . .
C25 C 1.0818(3) 0.32848(13) 0.67705(15) 0.0348(7) Uani 1 1 d . . . . .
H25 H 1.032389 0.338573 0.712471 0.042 Uiso 1 1 calc R U . . .
C26 C 1.2208(3) 0.33580(13) 0.67961(15) 0.0350(7) Uani 1 1 d . . . . .
H26 H 1.263802 0.349742 0.716573 0.042 Uiso 1 1 calc R U . . .
C27 C 1.2944(3) 0.32231(13) 0.62710(15) 0.0344(6) Uani 1 1 d . . . . .
H27 H 1.387322 0.328217 0.627929 0.041 Uiso 1 1 calc R U . . .
C28 C 0.9083(3) 0.26120(12) 0.50094(14) 0.0295(6) Uani 1 1 d . . . . .
C29 C 0.6985(3) 0.23303(15) 0.55515(16) 0.0379(7) Uani 1 1 d . . . . .
H29A H 0.645485 0.200592 0.536856 0.057 Uiso 1 1 calc R U . . .
H29B H 0.667702 0.271311 0.538169 0.057 Uiso 1 1 calc R U . . .
H29C H 0.689375 0.233002 0.600392 0.057 Uiso 1 1 calc R U . . .
C30 C 0.9077(3) 0.17617(13) 0.57666(15) 0.0359(7) Uani 1 1 d . . . . .
H30A H 0.906469 0.186204 0.620989 0.054 Uiso 1 1 calc R U . . .
H30B H 0.999433 0.172450 0.563647 0.054 Uiso 1 1 calc R U . . .
H30C H 0.861470 0.138248 0.569527 0.054 Uiso 1 1 calc R U . . .
C31 C 0.7231(3) 0.26287(16) 0.42042(16) 0.0406(7) Uani 1 1 d . . . . .
H31A H 0.643300 0.282602 0.435056 0.061 Uiso 1 1 calc R U . . .
H31B H 0.718349 0.220039 0.429340 0.061 Uiso 1 1 calc R U . . .
H31C H 0.729855 0.268906 0.375485 0.061 Uiso 1 1 calc R U . . .
C32 C 0.8839(3) 0.34908(14) 0.43037(16) 0.0385(7) Uani 1 1 d . . . . .
H32A H 0.911727 0.345920 0.387194 0.058 Uiso 1 1 calc R U . . .
H32B H 0.957846 0.363711 0.456464 0.058 Uiso 1 1 calc R U . . .
H32C H 0.809600 0.376981 0.432669 0.058 Uiso 1 1 calc R U . . .
C33 C 1.1730(3) 0.27302(13) 0.39193(14) 0.0323(6) Uani 1 1 d . . . . .
H33 H 1.155303 0.316884 0.389148 0.039 Uiso 1 1 calc R U . . .
C34 C 1.3175(3) 0.26109(13) 0.36869(15) 0.0353(7) Uani 1 1 d . . . . .
H34A H 1.321745 0.273172 0.324507 0.042 Uiso 1 1 calc R U . . .
H34B H 1.380059 0.286633 0.392829 0.042 Uiso 1 1 calc R U . . .
C35 C 1.3635(3) 0.19495(13) 0.37475(15) 0.0361(7) Uani 1 1 d . . . . .
H35A H 1.460393 0.193400 0.369417 0.043 Uiso 1 1 calc R U . . .
H35B H 1.321626 0.171625 0.340478 0.043 Uiso 1 1 calc R U . . .
C36 C 1.3305(3) 0.16415(13) 0.43826(15) 0.0362(7) Uani 1 1 d . . . . .
H36A H 1.398813 0.175985 0.469659 0.043 Uiso 1 1 calc R U . . .
H36B H 1.336990 0.120371 0.432762 0.043 Uiso 1 1 calc R U . . .
C37 C 1.1907(3) 0.17890(13) 0.46481(14) 0.0327(6) Uani 1 1 d . . . . .
H37 H 1.188745 0.164067 0.508646 0.039 Uiso 1 1 calc R U . . .
C38 C 1.0734(3) 0.14933(13) 0.42733(16) 0.0365(7) Uani 1 1 d . . . . .
H38A H 1.085782 0.105491 0.427758 0.044 Uiso 1 1 calc R U . . .
H38B H 0.990030 0.158144 0.448655 0.044 Uiso 1 1 calc R U . . .
C39 C 1.0592(3) 0.17058(13) 0.35856(15) 0.0357(7) Uani 1 1 d . . . . .
H39A H 0.973341 0.156361 0.341098 0.043 Uiso 1 1 calc R U . . .
H39B H 1.129932 0.151791 0.334312 0.043 Uiso 1 1 calc R U . . .
C40 C 1.0669(3) 0.23975(13) 0.35001(15) 0.0344(6) Uani 1 1 d . . . . .
H40A H 0.979008 0.256850 0.358543 0.041 Uiso 1 1 calc R U . . .
H40B H 1.085709 0.248208 0.305923 0.041 Uiso 1 1 calc R U . . .
B2 B 1.1726(3) 0.25350(15) 0.46593(17) 0.0320(7) Uani 1 1 d . . . . .
C46 C 0.7440(2) 0.42645(12) 0.88585(10) 0.0572(10) Uani 1 1 d G . . . .
H46 H 0.740615 0.402189 0.849659 0.069 Uiso 1 1 calc R U . . .
C41 C 0.6516(2) 0.41739(10) 0.93349(13) 0.0519(9) Uani 1 1 d G . . . .
H41 H 0.586518 0.387054 0.929170 0.062 Uiso 1 1 calc R U . . .
C42 C 0.6566(2) 0.45365(12) 0.98758(11) 0.0569(10) Uani 1 1 d G . . . .
H42 H 0.594850 0.447585 1.019450 0.068 Uiso 1 1 calc R U . . .
C43 C 0.7539(3) 0.49899(11) 0.99403(11) 0.0642(11) Uani 1 1 d G . . . .
H43 H 0.757277 0.523253 1.030219 0.077 Uiso 1 1 calc R U . . .
C44 C 0.8463(2) 0.50806(10) 0.94639(14) 0.0628(11) Uani 1 1 d G . . . .
H44 H 0.911374 0.538389 0.950709 0.075 Uiso 1 1 calc R U . . .
C45 C 0.8413(2) 0.47179(13) 0.89230(11) 0.0589(11) Uani 1 1 d G . . . .
H45 H 0.903045 0.477858 0.860429 0.071 Uiso 1 1 calc R U . . .
C47 C 0.2803(4) 0.58656(18) 0.4210(2) 0.0582(10) Uani 1 1 d . . . . .
H47 H 0.301624 0.620000 0.396101 0.070 Uiso 1 1 calc R U . . .
C48 C 0.3647(4) 0.5701(2) 0.4716(2) 0.0649(11) Uani 1 1 d . . . . .
H48 H 0.442314 0.592463 0.481161 0.078 Uiso 1 1 calc R U . . .
C49 C 0.3315(5) 0.5202(2) 0.5074(2) 0.0665(12) Uani 1 1 d . . . . .
H49 H 0.387357 0.508702 0.541466 0.080 Uiso 1 1 calc R U . . .
C50 C 0.2163(5) 0.4868(2) 0.4934(2) 0.0658(12) Uani 1 1 d . . . . .
H50 H 0.194946 0.453054 0.517807 0.079 Uiso 1 1 calc R U . . .
C51 C 0.1327(4) 0.50391(19) 0.4427(2) 0.0595(10) Uani 1 1 d . . . . .
H51 H 0.055077 0.481726 0.432765 0.071 Uiso 1 1 calc R U . . .
C52 C 0.1660(4) 0.55378(18) 0.4077(2) 0.0550(9) Uani 1 1 d . . . . .
H52 H 0.109472 0.565697 0.374046 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
O1 C1 1.237(3) . ?
N1 C2 1.410(3) . ?
N1 C8 1.365(4) . ?
N1 B1 1.665(4) . ?
N2 C8 1.338(4) . ?
N2 C9 1.456(4) . ?
N2 C10 1.469(4) . ?
N3 C8 1.342(4) . ?
N3 C11 1.469(4) . ?
N3 C12 1.458(4) . ?
C1 C3 1.481(4) . ?
C1 B1 1.617(4) . ?
C3 C2 1.401(4) . ?
C3 C7 1.399(4) . ?
C2 C4 1.397(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.374(4) . ?
C7 H7 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.548(4) . ?
C13 C20 1.545(4) . ?
C13 B1 1.620(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.530(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.522(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.531(4) . ?
C17 H17 0.9800 . ?
C17 C18 1.552(4) . ?
C17 B1 1.644(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.543(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.532(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
O2 C21 1.246(3) . ?
N4 C23 1.405(4) . ?
N4 C28 1.361(4) . ?
N4 B2 1.658(4) . ?
N5 C28 1.348(4) . ?
N5 C29 1.463(4) . ?
N5 C30 1.458(4) . ?
N6 C28 1.337(4) . ?
N6 C31 1.464(4) . ?
N6 C32 1.468(4) . ?
C21 C22 1.472(4) . ?
C21 B2 1.630(4) . ?
C22 C23 1.404(4) . ?
C22 C27 1.390(4) . ?
C23 C24 1.397(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.387(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.373(4) . ?
C27 H27 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33 0.9800 . ?
C33 C34 1.548(4) . ?
C33 C40 1.540(4) . ?
C33 B2 1.617(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.526(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.542(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.542(4) . ?
C37 H37 0.9800 . ?
C37 C38 1.533(4) . ?
C37 B2 1.647(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.525(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.531(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C46 H46 0.9300 . ?
C46 C41 1.3900 . ?
C46 C45 1.3900 . ?
C41 H41 0.9300 . ?
C41 C42 1.3900 . ?
C42 H42 0.9300 . ?
C42 C43 1.3900 . ?
C43 H43 0.9300 . ?
C43 C44 1.3900 . ?
C44 H44 0.9300 . ?
C44 C45 1.3900 . ?
C45 H45 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.385(6) . ?
C47 C52 1.366(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.375(7) . ?
C49 H49 0.9300 . ?
C49 C50 1.382(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.385(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.365(6) . ?
C52 H52 0.9300 . ?

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
C2 N1 B1 109.9(2) . . ?
C8 N1 C2 118.4(2) . . ?
C8 N1 B1 130.4(2) . . ?
C8 N2 C9 122.7(2) . . ?
C8 N2 C10 122.5(3) . . ?
C9 N2 C10 114.8(2) . . ?
C8 N3 C11 123.3(3) . . ?
C8 N3 C12 122.0(2) . . ?
C12 N3 C11 114.4(2) . . ?
O1 C1 C3 120.0(2) . . ?
O1 C1 B1 131.3(2) . . ?
C3 C1 B1 108.6(2) . . ?
C2 C3 C1 111.4(2) . . ?
C7 C3 C1 128.0(3) . . ?
C7 C3 C2 120.5(3) . . ?
C3 C2 N1 111.7(2) . . ?
C4 C2 N1 128.9(3) . . ?
C4 C2 C3 119.2(2) . . ?
C2 C4 H4 120.5 . . ?
C5 C4 C2 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(3) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 119.1(3) . . ?
C7 C6 H6 120.5 . . ?
C3 C7 H7 119.9 . . ?
C6 C7 C3 120.2(3) . . ?
C6 C7 H7 119.9 . . ?
N2 C8 N1 119.8(3) . . ?
N2 C8 N3 119.3(3) . . ?
N3 C8 N1 120.9(3) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13 108.5 . . ?
C14 C13 B1 113.5(2) . . ?
C20 C13 H13 108.5 . . ?
C20 C13 C14 111.1(2) . . ?
C20 C13 B1 106.5(2) . . ?
B1 C13 H13 108.5 . . ?
C13 C14 H14A 108.2 . . ?
C13 C14 H14B 108.2 . . ?
H14A C14 H14B 107.3 . . ?
C15 C14 C13 116.4(2) . . ?
C15 C14 H14A 108.2 . . ?
C15 C14 H14B 108.2 . . ?
C14 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 C14 114.2(2) . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C15 C16 C17 113.6(3) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C16 C17 H17 108.2 . . ?
C16 C17 C18 113.4(2) . . ?
C16 C17 B1 110.8(2) . . ?
C18 C17 H17 108.2 . . ?
C18 C17 B1 107.9(2) . . ?
B1 C17 H17 108.2 . . ?
C17 C18 H18A 108.3 . . ?
C17 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
C19 C18 C17 116.1(2) . . ?
C19 C18 H18A 108.3 . . ?
C19 C18 H18B 108.3 . . ?
C18 C19 H19A 108.3 . . ?
C18 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C20 C19 C18 116.1(2) . . ?
C20 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
C13 C20 H20A 108.7 . . ?
C13 C20 H20B 108.7 . . ?
C19 C20 C13 114.4(3) . . ?
C19 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C1 B1 N1 97.2(2) . . ?
C1 B1 C13 118.1(3) . . ?
C1 B1 C17 107.1(2) . . ?
C13 B1 N1 119.0(2) . . ?
C13 B1 C17 104.9(2) . . ?
C17 B1 N1 110.0(2) . . ?
C23 N4 B2 109.9(2) . . ?
C28 N4 C23 118.6(2) . . ?
C28 N4 B2 130.5(2) . . ?
C28 N5 C29 123.4(2) . . ?
C28 N5 C30 122.1(2) . . ?
C30 N5 C29 114.1(2) . . ?
C28 N6 C31 123.4(3) . . ?
C28 N6 C32 121.1(2) . . ?
C31 N6 C32 115.5(2) . . ?
O2 C21 C22 120.3(3) . . ?
O2 C21 B2 131.0(3) . . ?
C22 C21 B2 108.6(2) . . ?
C23 C22 C21 111.1(3) . . ?
C27 C22 C21 128.1(3) . . ?
C27 C22 C23 120.8(3) . . ?
C22 C23 N4 111.9(2) . . ?
C24 C23 N4 128.8(3) . . ?
C24 C23 C22 119.1(3) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.7(3) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 122.0(3) . . ?
C26 C25 H25 119.0 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(3) . . ?
C27 C26 H26 120.3 . . ?
C22 C27 H27 120.1 . . ?
C26 C27 C22 119.8(3) . . ?
C26 C27 H27 120.1 . . ?
N5 C28 N4 121.1(3) . . ?
N6 C28 N4 119.5(3) . . ?
N6 C28 N5 119.5(3) . . ?
N5 C29 H29A 109.5 . . ?
N5 C29 H29B 109.5 . . ?
N5 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 H30A 109.5 . . ?
N5 C30 H30B 109.5 . . ?
N5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N6 C31 H31A 109.5 . . ?
N6 C31 H31B 109.5 . . ?
N6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N6 C32 H32A 109.5 . . ?
N6 C32 H32B 109.5 . . ?
N6 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 H33 108.2 . . ?
C34 C33 B2 106.6(2) . . ?
C40 C33 H33 108.2 . . ?
C40 C33 C34 111.2(2) . . ?
C40 C33 B2 114.1(2) . . ?
B2 C33 H33 108.2 . . ?
C33 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 C33 114.3(2) . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C34 C35 H35A 108.6 . . ?
C34 C35 H35B 108.6 . . ?
C34 C35 C36 114.8(2) . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C35 C36 H36A 108.3 . . ?
C35 C36 H36B 108.3 . . ?
C35 C36 C37 115.8(2) . . ?
H36A C36 H36B 107.4 . . ?
C37 C36 H36A 108.3 . . ?
C37 C36 H36B 108.3 . . ?
C36 C37 H37 108.2 . . ?
C36 C37 B2 108.2(2) . . ?
C38 C37 C36 113.6(3) . . ?
C38 C37 H37 108.2 . . ?
C38 C37 B2 110.3(2) . . ?
B2 C37 H37 108.2 . . ?
C37 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C39 C38 C37 114.2(2) . . ?
C39 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
C38 C39 H39A 108.7 . . ?
C38 C39 H39B 108.7 . . ?
C38 C39 C40 114.3(2) . . ?
H39A C39 H39B 107.6 . . ?
C40 C39 H39A 108.7 . . ?
C40 C39 H39B 108.7 . . ?
C33 C40 H40A 108.3 . . ?
C33 C40 H40B 108.3 . . ?
C39 C40 C33 116.0(3) . . ?
C39 C40 H40A 108.3 . . ?
C39 C40 H40B 108.3 . . ?
H40A C40 H40B 107.4 . . ?
C21 B2 N4 96.9(2) . . ?
C21 B2 C37 109.4(2) . . ?
C33 B2 N4 120.0(2) . . ?
C33 B2 C21 116.5(2) . . ?
C33 B2 C37 104.3(2) . . ?
C37 B2 N4 109.5(2) . . ?
C41 C46 H46 120.0 . . ?
C41 C46 C45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C41 H41 120.0 . . ?
C46 C41 C42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C48 C47 H47 119.9 . . ?
C52 C47 H47 119.9 . . ?
C52 C47 C48 120.2(4) . . ?
C47 C48 H48 120.6 . . ?
C49 C48 C47 118.8(4) . . ?
C49 C48 H48 120.6 . . ?
C48 C49 H49 119.6 . . ?
C48 C49 C50 120.8(4) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 120.1 . . ?
C49 C50 C51 119.7(4) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 120.5 . . ?
C52 C51 C50 119.0(4) . . ?
C52 C51 H51 120.5 . . ?
C47 C52 H52 119.3 . . ?
C51 C52 C47 121.5(4) . . ?
C51 C52 H52 119.3 . . ?

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
O1 C1 C3 C2 177.8(3) . . . . ?
O1 C1 C3 C7 1.4(5) . . . . ?
O1 C1 B1 N1 -174.9(3) . . . . ?
O1 C1 B1 C13 -46.5(5) . . . . ?
O1 C1 B1 C17 71.6(4) . . . . ?
N1 C2 C4 C5 -174.0(3) . . . . ?
C1 C3 C2 N1 -1.4(3) . . . . ?
C1 C3 C2 C4 -176.7(3) . . . . ?
C1 C3 C7 C6 176.0(3) . . . . ?
C3 C1 B1 N1 9.8(3) . . . . ?
C3 C1 B1 C13 138.3(3) . . . . ?
C3 C1 B1 C17 -103.7(3) . . . . ?
C3 C2 C4 C5 0.4(4) . . . . ?
C2 N1 C8 N2 130.7(3) . . . . ?
C2 N1 C8 N3 -49.6(4) . . . . ?
C2 N1 B1 C1 -10.9(3) . . . . ?
C2 N1 B1 C13 -138.8(3) . . . . ?
C2 N1 B1 C17 100.3(3) . . . . ?
C2 C3 C7 C6 -0.1(4) . . . . ?
C2 C4 C5 C6 -0.7(5) . . . . ?
C4 C5 C6 C7 0.6(5) . . . . ?
C5 C6 C7 C3 -0.2(4) . . . . ?
C7 C3 C2 N1 175.3(3) . . . . ?
C7 C3 C2 C4 0.0(4) . . . . ?
C8 N1 C2 C3 176.8(3) . . . . ?
C8 N1 C2 C4 -8.4(4) . . . . ?
C8 N1 B1 C1 -177.5(3) . . . . ?
C8 N1 B1 C13 54.7(4) . . . . ?
C8 N1 B1 C17 -66.3(4) . . . . ?
C9 N2 C8 N1 -31.5(4) . . . . ?
C9 N2 C8 N3 148.9(3) . . . . ?
C10 N2 C8 N1 150.6(3) . . . . ?
C10 N2 C8 N3 -29.0(4) . . . . ?
C11 N3 C8 N1 146.9(3) . . . . ?
C11 N3 C8 N2 -33.5(4) . . . . ?
C12 N3 C8 N1 -26.7(4) . . . . ?
C12 N3 C8 N2 152.9(3) . . . . ?
C13 C14 C15 C16 41.4(4) . . . . ?
C14 C13 C20 C19 -65.9(3) . . . . ?
C14 C13 B1 N1 -69.9(3) . . . . ?
C14 C13 B1 C1 172.7(2) . . . . ?
C14 C13 B1 C17 53.5(3) . . . . ?
C14 C15 C16 C17 -48.1(3) . . . . ?
C15 C16 C17 C18 -62.0(3) . . . . ?
C15 C16 C17 B1 59.5(3) . . . . ?
C16 C17 C18 C19 73.8(3) . . . . ?
C16 C17 B1 N1 69.0(3) . . . . ?
C16 C17 B1 C1 173.6(2) . . . . ?
C16 C17 B1 C13 -60.1(3) . . . . ?
C17 C18 C19 C20 37.3(4) . . . . ?
C18 C17 B1 N1 -166.3(2) . . . . ?
C18 C17 B1 C1 -61.7(3) . . . . ?
C18 C17 B1 C13 64.6(3) . . . . ?
C18 C19 C20 C13 -41.5(4) . . . . ?
C20 C13 C14 C15 73.4(3) . . . . ?
C20 C13 B1 N1 167.5(2) . . . . ?
C20 C13 B1 C1 50.2(3) . . . . ?
C20 C13 B1 C17 -69.0(3) . . . . ?
B1 N1 C2 C3 8.4(3) . . . . ?
B1 N1 C2 C4 -176.8(3) . . . . ?
B1 N1 C8 N2 -63.7(4) . . . . ?
B1 N1 C8 N3 116.0(3) . . . . ?
B1 C1 C3 C2 -6.4(3) . . . . ?
B1 C1 C3 C7 177.3(3) . . . . ?
B1 C13 C14 C15 -46.6(3) . . . . ?
B1 C13 C20 C19 58.1(3) . . . . ?
B1 C17 C18 C19 -49.2(3) . . . . ?
O2 C21 C22 C23 177.3(3) . . . . ?
O2 C21 C22 C27 -1.1(5) . . . . ?
O2 C21 B2 N4 -173.8(3) . . . . ?
O2 C21 B2 C33 -45.3(4) . . . . ?
O2 C21 B2 C37 72.6(4) . . . . ?
N4 C23 C24 C25 -176.4(3) . . . . ?
C21 C22 C23 N4 -1.9(3) . . . . ?
C21 C22 C23 C24 -178.1(2) . . . . ?
C21 C22 C27 C26 179.3(3) . . . . ?
C22 C21 B2 N4 10.8(3) . . . . ?
C22 C21 B2 C33 139.4(3) . . . . ?
C22 C21 B2 C37 -102.7(3) . . . . ?
C22 C23 C24 C25 -0.9(4) . . . . ?
C23 N4 C28 N5 -52.9(4) . . . . ?
C23 N4 C28 N6 125.9(3) . . . . ?
C23 N4 B2 C21 -12.2(3) . . . . ?
C23 N4 B2 C33 -138.3(3) . . . . ?
C23 N4 B2 C37 101.3(3) . . . . ?
C23 C22 C27 C26 1.0(4) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
C24 C25 C26 C27 1.4(4) . . . . ?
C25 C26 C27 C22 -1.9(4) . . . . ?
C27 C22 C23 N4 176.6(2) . . . . ?
C27 C22 C23 C24 0.4(4) . . . . ?
C28 N4 C23 C22 179.4(2) . . . . ?
C28 N4 C23 C24 -4.8(4) . . . . ?
C28 N4 B2 C21 179.6(3) . . . . ?
C28 N4 B2 C33 53.5(4) . . . . ?
C28 N4 B2 C37 -66.9(4) . . . . ?
C29 N5 C28 N4 147.7(3) . . . . ?
C29 N5 C28 N6 -31.1(4) . . . . ?
C30 N5 C28 N4 -24.5(4) . . . . ?
C30 N5 C28 N6 156.6(3) . . . . ?
C31 N6 C28 N4 150.9(3) . . . . ?
C31 N6 C28 N5 -30.2(4) . . . . ?
C32 N6 C28 N4 -30.3(4) . . . . ?
C32 N6 C28 N5 148.6(3) . . . . ?
C33 C34 C35 C36 -44.3(4) . . . . ?
C34 C33 C40 C39 73.4(3) . . . . ?
C34 C33 B2 N4 168.8(2) . . . . ?
C34 C33 B2 C21 52.5(3) . . . . ?
C34 C33 B2 C37 -68.2(3) . . . . ?
C34 C35 C36 C37 40.4(4) . . . . ?
C35 C36 C37 C38 71.5(3) . . . . ?
C35 C36 C37 B2 -51.3(3) . . . . ?
C36 C37 C38 C39 -62.7(3) . . . . ?
C36 C37 B2 N4 -165.9(2) . . . . ?
C36 C37 B2 C21 -60.8(3) . . . . ?
C36 C37 B2 C33 64.5(3) . . . . ?
C37 C38 C39 C40 -47.0(4) . . . . ?
C38 C37 B2 N4 69.2(3) . . . . ?
C38 C37 B2 C21 174.3(2) . . . . ?
C38 C37 B2 C33 -60.4(3) . . . . ?
C38 C39 C40 C33 40.3(4) . . . . ?
C40 C33 C34 C35 -65.4(3) . . . . ?
C40 C33 B2 N4 -68.0(3) . . . . ?
C40 C33 B2 C21 175.7(2) . . . . ?
C40 C33 B2 C37 55.0(3) . . . . ?
B2 N4 C23 C22 9.6(3) . . . . ?
B2 N4 C23 C24 -174.6(3) . . . . ?
B2 N4 C28 N5 114.4(3) . . . . ?
B2 N4 C28 N6 -66.7(4) . . . . ?
B2 C21 C22 C23 -6.7(3) . . . . ?
B2 C21 C22 C27 174.9(3) . . . . ?
B2 C33 C34 C35 59.6(3) . . . . ?
B2 C33 C40 C39 -47.3(3) . . . . ?
B2 C37 C38 C39 59.1(3) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
C41 C46 C45 C44 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C45 C46 C41 C42 0.0 . . . . ?
C47 C48 C49 C50 0.0(6) . . . . ?
C48 C47 C52 C51 -1.0(6) . . . . ?
C48 C49 C50 C51 -0.2(6) . . . . ?
C49 C50 C51 C52 -0.2(6) . . . . ?
C50 C51 C52 C47 0.8(6) . . . . ?
C52 C47 C48 C49 0.6(6) . . . . ?

_olex2_exptl_crystal_mounting_method 'Hampton Reasearch 20um nylon loop'
_olex2_submission_original_sample_id kre20_28
_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 1.765
_oxdiff_exptl_absorpt_empirical_full_min 0.482
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2097624'
loop_
_audit_author_name
_audit_author_address
'Daniel Unruh'
;Texas Tech University
United States of America
;
_audit_update_record             
;
2021-07-19 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2021-07-16
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
Chamila.Manankandayalage@ttu.edu
daniel.unruh@ttu.edu
Clemens.krempner@ttu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H30 B2 F15 N3 O4'
_chemical_formula_sum            'C38 H30 B2 F15 N3 O4'
_chemical_formula_weight         899.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C156  H120  B4  F60  N12  O16  '
_chemical_oxdiff_usercomment     chamila
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.04140(10)
_cell_length_b                   14.38220(10)
_cell_length_c                   22.5042(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.1520(10)
_cell_angle_gamma                90
_cell_volume                     3866.99(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    46885
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.2570
_cell_measurement_theta_min      3.6200
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.871
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
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            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1824
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 2 6 0.0400
-1 -3 14 0.0300
-7 -4 3 0.0443
1 3 -14 0.0339
1 -9 -6 0.0093
-1 -8 7 0.0093
2 0 -14 0.0285
-1 9 6 0.0318
-5 7 -3 0.0504
2 -9 2 0.0167
3 -7 -7 0.0191
-4 -8 2 0.0109

_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.041
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
6.5368 2.0413 5.7614 0.9433 0.2802 0.1782
-1.2921 -3.2741 13.6637 0.0681 0.0213 0.9974
-6.9900 -4.0246 3.3367 -0.8453 -0.2504 0.4720
0.9493 3.1282 -13.7659 -0.1142 -0.0350 -0.9928
0.7643 -8.6288 -5.5271 -0.0256 -0.9996 -0.0090
-0.9623 -8.0277 7.4050 -0.0147 -0.6070 0.7945
1.9335 -0.1241 -14.4952 -0.0108 -0.3854 -0.9227
-0.7643 8.6288 5.5271 0.0256 0.9996 0.0090
-4.9851 6.6670 -3.0230 -0.6711 0.6367 -0.3798
1.8974 -8.9135 2.0499 0.2529 -0.8537 0.4553
3.3335 -7.4292 -7.0097 0.2797 -0.9416 -0.1872
-3.6144 -8.2263 2.2482 -0.4457 -0.7271 0.5222

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            67225
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.346
_diffrn_reflns_theta_min         3.656
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_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 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00  25.00   0.50    3.21    --  -47.91  94.00 143.00  206
  2  ω    -13.00  79.00   0.50    3.21    --   47.91 -94.00  32.00  184
  3  ω    -80.00 -19.00   0.50   12.84    --  -91.75  94.00 143.00  122
  4  ω   -163.00 -83.00   0.50   12.84    --  -91.75 -94.00  32.00  160
  5  ω     35.00 106.00   0.50   12.84    --  107.78 -94.00  32.00  142
  6  ω    105.00 178.00   0.50   12.84    --  107.78  94.00 143.00  146
  7  ω    -24.00  28.00   0.50    3.21    --  -47.91  19.00  60.00  104
  8  ω   -119.00 -73.00   0.50    3.21    --  -47.91-125.00-150.00   92
  9  ω    -41.00  25.00   0.50    3.21    --  -47.91  38.00  60.00  132
 10  ω   -119.00 -73.00   0.50    3.21    --  -47.91-125.00 150.00   92
 11  ω   -119.00 -33.00   0.50    3.21    --  -47.91 -57.00 -30.00  172
 12  ω    -26.00  28.00   0.50    3.21    --   47.91 -19.00 120.00  108
 13  ω    -25.00  45.00   0.50    3.21    --   47.91 -38.00  60.00  140
 14  ω    -64.00 -19.00   0.50   12.84    --  -91.75  57.00   0.00   90
 15  ω   -163.00 -73.00   0.50   12.84    --  -91.75-125.00 -60.00  180
 16  ω    -64.00 -19.00   0.50   12.84    --  -91.75  57.00  30.00   90
 17  ω    -64.00 -19.00   0.50   12.84    --  -91.75  57.00  60.00   90
 18  ω   -163.00 -77.00   0.50   12.84    --  -91.75 -57.00-150.00  172
 19  ω    -64.00 -19.00   0.50   12.84    --  -91.75  57.00 120.00   90
 20  ω   -165.00 -78.00   0.50   12.84    --  -91.75 -38.00 -60.00  174
 21  ω   -163.00 -77.00   0.50   12.84    --  -91.75 -57.00-120.00  172
 22  ω    -64.00 -19.00   0.50   12.84    --  -91.75  57.00 150.00   90
 23  ω   -163.00 -69.00   0.50   12.84    --  -91.75 -77.00  90.00  188
 24  ω     93.00 178.00   0.50   12.84    --  107.78  57.00 -90.00  170
 25  ω     35.00 106.00   0.50   12.84    --  107.78 -99.00-150.00  142
 26  ω     35.00 112.00   0.50   12.84    --  107.78-125.00-150.00  154
 27  ω     35.00 107.00   0.50   12.84    --  107.78 -77.00 -30.00  144
 28  ω     35.00  68.00   0.50   12.84    --  107.78 -57.00-120.00   66
 29  ω     35.00  68.00   0.50   12.84    --  107.78 -57.00-150.00   66
 30  ω     35.00 106.00   0.50   12.84    --  107.78 -99.00 -90.00  142
 31  ω     35.00 112.00   0.50   12.84    --  107.78-125.00-180.00  154
 32  ω     35.00 106.00   0.50   12.84    --  107.78 -99.00   0.00  142
 33  ω     35.00 106.00   0.50   12.84    --  107.78 -99.00  90.00  142
 34  ω     35.00 112.00   0.50   12.84    --  107.78-125.00   0.00  154
 35  ω     95.00 178.00   0.50   12.84    --  107.78 125.00-150.00  166
 36  ω     35.00  68.00   0.50   12.84    --  107.78 -57.00   0.00   66
 37  ω     35.00  68.00   0.50   12.84    --  107.78 -57.00-180.00   66
 38  ω   -119.00 -25.00   0.50    3.21    --  -47.91 -77.00 -60.00  188
 39  ω   -119.00 -25.00   0.50    3.21    --  -47.91 -77.00  60.00  188
 40  ω   -119.00 -25.00   0.50    3.21    --  -47.91 -77.00-120.00  188
 41  ω   -119.00 -25.00   0.50    3.21    --  -47.91 -77.00 120.00  188
 42  ω   -119.00 -25.00   0.50    3.21    --  -47.91 -77.00-180.00  188
 43  ω   -119.00 -25.00   0.50    3.21    --  -47.91 -77.00   0.00  188
 44  ω   -121.00 -35.00   0.50    3.21    --  -47.91 -38.00-150.00  172
 45  ω   -119.00 -33.00   0.50    3.21    --  -47.91 -57.00 150.00  172
 46  ω   -163.00-109.00   0.50   12.84    --  -91.75 -77.00-180.00  108
 47  ω   -163.00 -77.00   0.50   12.84    --  -91.75 -57.00  30.00  172
 48  ω   -163.00 -69.00   0.50   12.84    --  -91.75 -77.00 150.00  188
;
_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      0.1277365000
_diffrn_orient_matrix_UB_12      0.0029048000
_diffrn_orient_matrix_UB_13      0.0177622000
_diffrn_orient_matrix_UB_21      -0.0097010000
_diffrn_orient_matrix_UB_22      0.0993305000
_diffrn_orient_matrix_UB_23      0.0244459000
_diffrn_orient_matrix_UB_31      -0.0148994000
_diffrn_orient_matrix_UB_32      -0.0399899000
_diffrn_orient_matrix_UB_33      0.0620084000
_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'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6992
_reflns_number_total             8034
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.00044(7)
_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   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         8034
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.046
_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)+(0.0505P)²+1.8092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1006
_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:
 C13(H13), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,
 H19B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_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 0.34700(7) 0.53504(6) 0.58540(4) 0.02752(19) Uani 1 1 d . . . . .
F2 F 0.29589(8) 0.66107(6) 0.49777(4) 0.0313(2) Uani 1 1 d . . . . .
F3 F 0.31282(7) 0.61575(6) 0.38146(4) 0.0294(2) Uani 1 1 d . . . . .
F4 F 0.37593(7) 0.44046(7) 0.35419(4) 0.0294(2) Uani 1 1 d . . . . .
F5 F 0.43195(7) 0.31573(6) 0.44083(4) 0.0292(2) Uani 1 1 d . . . . .
F6 F 0.51833(8) 0.17436(8) 0.52480(4) 0.0392(2) Uani 1 1 d . . . . .
F7 F 0.73762(9) 0.13512(9) 0.54735(5) 0.0495(3) Uani 1 1 d . . . . .
F8 F 0.84547(9) 0.14182(8) 0.66082(5) 0.0481(3) Uani 1 1 d . . . . .
F9 F 0.72909(9) 0.18916(8) 0.75257(5) 0.0429(3) Uani 1 1 d . . . . .
F10 F 0.50848(8) 0.22863(7) 0.73109(4) 0.0337(2) Uani 1 1 d . . . . .
F11 F 0.19205(7) 0.11568(6) 0.59045(4) 0.0296(2) Uani 1 1 d . . . . .
F12 F -0.01711(8) 0.05412(7) 0.55673(4) 0.0325(2) Uani 1 1 d . . . . .
F13 F -0.13440(8) 0.11291(7) 0.45265(4) 0.0350(2) Uani 1 1 d . . . . .
F14 F -0.04461(9) 0.24388(7) 0.38538(4) 0.0394(2) Uani 1 1 d . . . . .
F15 F 0.16450(8) 0.30903(7) 0.41921(4) 0.0364(2) Uani 1 1 d . . . . .
O1 O 0.24193(8) 0.32610(7) 0.60182(4) 0.0216(2) Uani 1 1 d . . . . .
O2 O 0.41826(8) 0.35829(7) 0.56076(4) 0.0225(2) Uani 1 1 d . . . . .
O3 O 0.39598(8) 0.22380(7) 0.61969(4) 0.0254(2) Uani 1 1 d . . . . .
O4 O 0.29185(8) 0.24256(7) 0.51869(4) 0.0243(2) Uani 1 1 d . . . . .
N1 N 0.17381(10) 0.39982(8) 0.75020(5) 0.0208(2) Uani 1 1 d . . . . .
N2 N 0.13295(11) 0.24531(9) 0.77755(6) 0.0287(3) Uani 1 1 d . . . . .
N3 N 0.12907(11) 0.36539(11) 0.84577(6) 0.0324(3) Uani 1 1 d . . . . .
C1 C 0.12813(12) 0.39605(10) 0.68349(6) 0.0202(3) Uani 1 1 d . . . . .
C2 C 0.29200(12) 0.42166(10) 0.75525(6) 0.0212(3) Uani 1 1 d . . . . .
C3 C 0.33728(12) 0.40571(10) 0.70170(6) 0.0217(3) Uani 1 1 d . . . . .
C4 C 0.45105(12) 0.42255(11) 0.70081(6) 0.0246(3) Uani 1 1 d . . . . .
H4 H 0.483451 0.413404 0.664865 0.030 Uiso 1 1 calc R U . . .
C5 C 0.51745(13) 0.45266(11) 0.75222(7) 0.0278(3) Uani 1 1 d . . . . .
H5 H 0.594963 0.463962 0.751342 0.033 Uiso 1 1 calc R U . . .
C6 C 0.47024(13) 0.46621(11) 0.80492(7) 0.0282(3) Uani 1 1 d . . . . .
H6 H 0.516344 0.486147 0.839939 0.034 Uiso 1 1 calc R U . . .
C7 C 0.35669(13) 0.45110(10) 0.80727(6) 0.0246(3) Uani 1 1 d . . . . .
H7 H 0.324505 0.460594 0.843250 0.030 Uiso 1 1 calc R U . . .
C8 C 0.14388(12) 0.33555(11) 0.79117(6) 0.0250(3) Uani 1 1 d . . . . .
C9 C 0.04548(15) 0.18582(13) 0.79771(8) 0.0381(4) Uani 1 1 d . . . . .
H9A H 0.080086 0.139851 0.826397 0.057 Uiso 1 1 calc R U . . .
H9B H 0.005038 0.153720 0.763166 0.057 Uiso 1 1 calc R U . . .
H9C H -0.006918 0.224264 0.816997 0.057 Uiso 1 1 calc R U . . .
C10 C 0.20440(14) 0.20011(11) 0.73792(8) 0.0328(3) Uani 1 1 d . . . . .
H10A H 0.162222 0.191749 0.698150 0.049 Uiso 1 1 calc R U . . .
H10B H 0.228578 0.139341 0.754475 0.049 Uiso 1 1 calc R U . . .
H10C H 0.270172 0.239030 0.734655 0.049 Uiso 1 1 calc R U . . .
C11 C 0.13993(17) 0.30263(17) 0.89770(7) 0.0502(6) Uani 1 1 d . . . . .
H11A H 0.065541 0.281249 0.904999 0.075 Uiso 1 1 calc R U . . .
H11B H 0.175536 0.335821 0.933073 0.075 Uiso 1 1 calc R U . . .
H11C H 0.185937 0.248960 0.889664 0.075 Uiso 1 1 calc R U . . .
C12 C 0.09773(16) 0.46119(15) 0.85844(8) 0.0422(4) Uani 1 1 d . . . . .
H12A H 0.092377 0.497942 0.821524 0.063 Uiso 1 1 calc R U . . .
H12B H 0.154659 0.488366 0.888332 0.063 Uiso 1 1 calc R U . . .
H12C H 0.025190 0.461308 0.873938 0.063 Uiso 1 1 calc R U . . .
C13 C 0.01556(12) 0.34432(10) 0.67046(6) 0.0222(3) Uani 1 1 d . . . . .
H13 H 0.028649 0.278042 0.682827 0.027 Uiso 1 1 calc R U . . .
C14 C -0.07274(12) 0.38478(11) 0.70772(7) 0.0275(3) Uani 1 1 d . . . . .
H14A H -0.144762 0.352469 0.696092 0.033 Uiso 1 1 calc R U . . .
H14B H -0.049010 0.371166 0.750543 0.033 Uiso 1 1 calc R U . . .
C15 C -0.09201(14) 0.49001(12) 0.70054(8) 0.0332(4) Uani 1 1 d . . . . .
H15A H -0.129806 0.512867 0.734349 0.040 Uiso 1 1 calc R U . . .
H15B H -0.142609 0.501598 0.663129 0.040 Uiso 1 1 calc R U . . .
C16 C 0.01659(14) 0.54544(11) 0.69858(7) 0.0297(3) Uani 1 1 d . . . . .
H16A H -0.002862 0.607029 0.680574 0.036 Uiso 1 1 calc R U . . .
H16B H 0.051660 0.556042 0.740196 0.036 Uiso 1 1 calc R U . . .
C17 C 0.10305(12) 0.49933(10) 0.66346(6) 0.0235(3) Uani 1 1 d . . . . .
H17 H 0.174494 0.534971 0.672348 0.028 Uiso 1 1 calc R U . . .
C18 C 0.06975(13) 0.50200(11) 0.59519(6) 0.0268(3) Uani 1 1 d . . . . .
H18A H 0.052972 0.567088 0.582864 0.032 Uiso 1 1 calc R U . . .
H18B H 0.134277 0.481192 0.575308 0.032 Uiso 1 1 calc R U . . .
C19 C -0.03130(13) 0.44156(12) 0.57340(7) 0.0289(3) Uani 1 1 d . . . . .
H19A H -0.036932 0.434751 0.529356 0.035 Uiso 1 1 calc R U . . .
H19B H -0.100283 0.472551 0.583008 0.035 Uiso 1 1 calc R U . . .
C20 C -0.02238(12) 0.34537(11) 0.60241(6) 0.0253(3) Uani 1 1 d . . . . .
H20A H 0.031058 0.307767 0.582458 0.030 Uiso 1 1 calc R U . . .
H20B H -0.096386 0.314692 0.594818 0.030 Uiso 1 1 calc R U . . .
C21 C 0.38724(11) 0.41932(10) 0.51626(6) 0.0218(3) Uani 1 1 d . . . . .
C22 C 0.35284(11) 0.50936(11) 0.52834(6) 0.0227(3) Uani 1 1 d . . . . .
C23 C 0.32771(12) 0.57485(10) 0.48391(7) 0.0243(3) Uani 1 1 d . . . . .
C24 C 0.33613(12) 0.55210(11) 0.42495(6) 0.0238(3) Uani 1 1 d . . . . .
C25 C 0.36851(12) 0.46377(11) 0.41134(6) 0.0236(3) Uani 1 1 d . . . . .
C26 C 0.39466(12) 0.39899(10) 0.45629(6) 0.0231(3) Uani 1 1 d . . . . .
C27 C 0.50576(12) 0.20583(11) 0.62691(7) 0.0259(3) Uani 1 1 d . . . . .
C28 C 0.56808(14) 0.18003(12) 0.58147(7) 0.0306(3) Uani 1 1 d . . . . .
C29 C 0.68080(14) 0.15905(13) 0.59264(8) 0.0356(4) Uani 1 1 d . . . . .
C30 C 0.73543(14) 0.16189(12) 0.65016(8) 0.0360(4) Uani 1 1 d . . . . .
C31 C 0.67648(14) 0.18580(12) 0.69634(7) 0.0334(4) Uani 1 1 d . . . . .
C32 C 0.56410(13) 0.20699(11) 0.68505(7) 0.0275(3) Uani 1 1 d . . . . .
C33 C 0.18626(12) 0.21397(10) 0.50568(6) 0.0223(3) Uani 1 1 d . . . . .
C34 C 0.13532(12) 0.14892(10) 0.53960(6) 0.0235(3) Uani 1 1 d . . . . .
C35 C 0.02818(13) 0.11722(10) 0.52281(6) 0.0251(3) Uani 1 1 d . . . . .
C36 C -0.03225(12) 0.14795(11) 0.47055(7) 0.0269(3) Uani 1 1 d . . . . .
C37 C 0.01435(13) 0.21286(11) 0.43597(7) 0.0282(3) Uani 1 1 d . . . . .
C38 C 0.12149(13) 0.24531(10) 0.45369(6) 0.0261(3) Uani 1 1 d . . . . .
B1 B 0.23961(13) 0.36878(11) 0.65417(7) 0.0208(3) Uani 1 1 d . . . . .
B2 B 0.33628(13) 0.28781(12) 0.57536(7) 0.0218(3) 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 C22 1.3465(16) . ?
F2 C23 1.3460(17) . ?
F3 C24 1.3441(17) . ?
F4 C25 1.3428(16) . ?
F5 C26 1.3400(17) . ?
F6 C28 1.3423(18) . ?
F7 C29 1.341(2) . ?
F8 C30 1.3481(19) . ?
F9 C31 1.3434(19) . ?
F10 C32 1.3386(18) . ?
F11 C34 1.3455(16) . ?
F12 C35 1.3443(17) . ?
F13 C36 1.3438(17) . ?
F14 C37 1.3409(17) . ?
F15 C38 1.3455(17) . ?
O1 B1 1.3318(19) . ?
O1 B2 1.4549(18) . ?
O2 C21 1.3490(17) . ?
O2 B2 1.4801(19) . ?
O3 C27 1.3367(18) . ?
O3 B2 1.4768(19) . ?
O4 C33 1.3337(17) . ?
O4 B2 1.4718(18) . ?
N1 C1 1.5341(17) . ?
N1 C2 1.4480(18) . ?
N1 C8 1.3847(18) . ?
N2 C8 1.336(2) . ?
N2 C9 1.472(2) . ?
N2 C10 1.466(2) . ?
N3 C8 1.334(2) . ?
N3 C11 1.470(2) . ?
N3 C12 1.466(3) . ?
C1 C13 1.5420(19) . ?
C1 C17 1.571(2) . ?
C1 B1 1.616(2) . ?
C2 C3 1.402(2) . ?
C2 C7 1.389(2) . ?
C3 C4 1.394(2) . ?
C3 B1 1.580(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(2) . ?
C7 H7 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.547(2) . ?
C13 C20 1.5426(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.537(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.537(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.534(2) . ?
C17 H17 1.0000 . ?
C17 C18 1.5393(19) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.526(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.528(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.397(2) . ?
C21 C26 1.394(2) . ?
C22 C23 1.379(2) . ?
C23 C24 1.383(2) . ?
C24 C25 1.375(2) . ?
C25 C26 1.382(2) . ?
C27 C28 1.392(2) . ?
C27 C32 1.406(2) . ?
C28 C29 1.383(2) . ?
C29 C30 1.378(3) . ?
C30 C31 1.373(3) . ?
C31 C32 1.380(2) . ?
C33 C34 1.397(2) . ?
C33 C38 1.398(2) . ?
C34 C35 1.376(2) . ?
C35 C36 1.377(2) . ?
C36 C37 1.379(2) . ?
C37 C38 1.383(2) . ?

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 O1 B2 129.79(12) . . ?
C21 O2 B2 118.67(11) . . ?
C27 O3 B2 126.41(11) . . ?
C33 O4 B2 124.07(11) . . ?
C2 N1 C1 108.28(10) . . ?
C8 N1 C1 122.46(11) . . ?
C8 N1 C2 115.30(11) . . ?
C8 N2 C9 123.22(15) . . ?
C8 N2 C10 121.45(13) . . ?
C10 N2 C9 115.24(14) . . ?
C8 N3 C11 121.73(17) . . ?
C8 N3 C12 123.28(14) . . ?
C12 N3 C11 114.97(15) . . ?
N1 C1 C13 113.76(11) . . ?
N1 C1 C17 106.27(11) . . ?
N1 C1 B1 101.14(10) . . ?
C13 C1 C17 105.59(11) . . ?
C13 C1 B1 124.08(12) . . ?
C17 C1 B1 104.60(11) . . ?
C3 C2 N1 112.38(12) . . ?
C7 C2 N1 125.08(13) . . ?
C7 C2 C3 122.48(13) . . ?
C2 C3 B1 107.49(12) . . ?
C4 C3 C2 118.17(13) . . ?
C4 C3 B1 134.33(13) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.42(14) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.94(14) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.20(14) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C6 117.77(13) . . ?
C2 C7 H7 121.1 . . ?
C6 C7 H7 121.1 . . ?
N2 C8 N1 121.47(13) . . ?
N3 C8 N1 118.30(14) . . ?
N3 C8 N2 120.20(14) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C13 H13 107.6 . . ?
C1 C13 C14 111.25(12) . . ?
C1 C13 C20 109.20(11) . . ?
C14 C13 H13 107.6 . . ?
C20 C13 H13 107.6 . . ?
C20 C13 C14 113.31(12) . . ?
C13 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 C13 114.73(13) . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C14 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
C14 C15 C16 113.32(13) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C15 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C17 C16 C15 115.15(13) . . ?
C17 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
C1 C17 H17 107.3 . . ?
C16 C17 C1 112.31(12) . . ?
C16 C17 H17 107.3 . . ?
C16 C17 C18 113.22(12) . . ?
C18 C17 C1 109.08(12) . . ?
C18 C17 H17 107.3 . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 C17 113.88(12) . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C18 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C18 C19 C20 111.58(12) . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C13 C20 H20A 108.4 . . ?
C13 C20 H20B 108.4 . . ?
C19 C20 C13 115.43(12) . . ?
C19 C20 H20A 108.4 . . ?
C19 C20 H20B 108.4 . . ?
H20A C20 H20B 107.5 . . ?
O2 C21 C22 121.34(13) . . ?
O2 C21 C26 122.48(13) . . ?
C26 C21 C22 116.04(13) . . ?
F1 C22 C21 119.47(13) . . ?
F1 C22 C23 118.10(13) . . ?
C23 C22 C21 122.39(13) . . ?
F2 C23 C22 120.28(13) . . ?
F2 C23 C24 119.83(13) . . ?
C22 C23 C24 119.89(14) . . ?
F3 C24 C23 120.28(13) . . ?
F3 C24 C25 120.43(13) . . ?
C25 C24 C23 119.30(13) . . ?
F4 C25 C24 119.92(13) . . ?
F4 C25 C26 119.76(14) . . ?
C24 C25 C26 120.32(13) . . ?
F5 C26 C21 120.17(13) . . ?
F5 C26 C25 117.73(13) . . ?
C25 C26 C21 122.05(14) . . ?
O3 C27 C28 125.28(14) . . ?
O3 C27 C32 118.88(13) . . ?
C28 C27 C32 115.73(14) . . ?
F6 C28 C27 119.77(14) . . ?
F6 C28 C29 118.12(15) . . ?
C29 C28 C27 122.11(15) . . ?
F7 C29 C28 120.00(16) . . ?
F7 C29 C30 119.50(15) . . ?
C30 C29 C28 120.49(16) . . ?
F8 C30 C29 120.31(16) . . ?
F8 C30 C31 120.53(16) . . ?
C31 C30 C29 119.16(15) . . ?
F9 C31 C30 119.62(15) . . ?
F9 C31 C32 120.15(16) . . ?
C30 C31 C32 120.22(15) . . ?
F10 C32 C27 118.87(14) . . ?
F10 C32 C31 118.86(14) . . ?
C31 C32 C27 122.27(15) . . ?
O4 C33 C34 123.92(13) . . ?
O4 C33 C38 120.12(13) . . ?
C34 C33 C38 115.86(13) . . ?
F11 C34 C33 119.46(13) . . ?
F11 C34 C35 118.37(13) . . ?
C35 C34 C33 122.17(13) . . ?
F12 C35 C34 120.03(13) . . ?
F12 C35 C36 119.55(13) . . ?
C34 C35 C36 120.40(14) . . ?
F13 C36 C35 120.17(14) . . ?
F13 C36 C37 120.42(14) . . ?
C35 C36 C37 119.38(14) . . ?
F14 C37 C36 119.67(14) . . ?
F14 C37 C38 120.58(14) . . ?
C36 C37 C38 119.75(14) . . ?
F15 C38 C33 119.19(13) . . ?
F15 C38 C37 118.40(13) . . ?
C37 C38 C33 122.40(14) . . ?
O1 B1 C1 125.66(13) . . ?
O1 B1 C3 131.15(13) . . ?
C3 B1 C1 103.19(11) . . ?
O1 B2 O2 114.08(12) . . ?
O1 B2 O3 107.38(11) . . ?
O1 B2 O4 107.69(11) . . ?
O3 B2 O2 107.15(11) . . ?
O4 B2 O2 106.92(11) . . ?
O4 B2 O3 113.80(12) . . ?

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
F1 C22 C23 F2 -1.5(2) . . . . ?
F1 C22 C23 C24 177.96(13) . . . . ?
F2 C23 C24 F3 0.1(2) . . . . ?
F2 C23 C24 C25 -179.88(13) . . . . ?
F3 C24 C25 F4 -0.7(2) . . . . ?
F3 C24 C25 C26 178.67(13) . . . . ?
F4 C25 C26 F5 3.1(2) . . . . ?
F4 C25 C26 C21 -179.32(12) . . . . ?
F6 C28 C29 F7 0.9(3) . . . . ?
F6 C28 C29 C30 -178.65(16) . . . . ?
F7 C29 C30 F8 0.8(3) . . . . ?
F7 C29 C30 C31 -179.53(16) . . . . ?
F8 C30 C31 F9 0.0(3) . . . . ?
F8 C30 C31 C32 179.46(15) . . . . ?
F9 C31 C32 F10 -1.6(2) . . . . ?
F9 C31 C32 C27 179.02(14) . . . . ?
F11 C34 C35 F12 -0.4(2) . . . . ?
F11 C34 C35 C36 -178.76(13) . . . . ?
F12 C35 C36 F13 -2.1(2) . . . . ?
F12 C35 C36 C37 179.82(14) . . . . ?
F13 C36 C37 F14 2.7(2) . . . . ?
F13 C36 C37 C38 -177.22(14) . . . . ?
F14 C37 C38 F15 0.5(2) . . . . ?
F14 C37 C38 C33 -179.20(14) . . . . ?
O2 C21 C22 F1 -2.2(2) . . . . ?
O2 C21 C22 C23 175.70(13) . . . . ?
O2 C21 C26 F5 1.1(2) . . . . ?
O2 C21 C26 C25 -176.36(13) . . . . ?
O3 C27 C28 F6 2.0(2) . . . . ?
O3 C27 C28 C29 -177.48(16) . . . . ?
O3 C27 C32 F10 -1.9(2) . . . . ?
O3 C27 C32 C31 177.55(14) . . . . ?
O4 C33 C34 F11 3.8(2) . . . . ?
O4 C33 C34 C35 -176.20(13) . . . . ?
O4 C33 C38 F15 -4.3(2) . . . . ?
O4 C33 C38 C37 175.37(14) . . . . ?
N1 C1 C13 C14 53.89(16) . . . . ?
N1 C1 C13 C20 179.69(11) . . . . ?
N1 C1 C17 C16 -60.15(14) . . . . ?
N1 C1 C17 C18 173.49(11) . . . . ?
N1 C1 B1 O1 155.39(14) . . . . ?
N1 C1 B1 C3 -25.18(13) . . . . ?
N1 C2 C3 C4 -178.95(13) . . . . ?
N1 C2 C3 B1 0.07(16) . . . . ?
N1 C2 C7 C6 177.89(14) . . . . ?
C1 N1 C2 C3 -17.85(16) . . . . ?
C1 N1 C2 C7 164.95(14) . . . . ?
C1 N1 C8 N2 39.9(2) . . . . ?
C1 N1 C8 N3 -141.98(14) . . . . ?
C1 C13 C14 C15 54.70(16) . . . . ?
C1 C13 C20 C19 -55.47(16) . . . . ?
C1 C17 C18 C19 57.70(16) . . . . ?
C2 N1 C1 C13 161.74(12) . . . . ?
C2 N1 C1 C17 -82.53(13) . . . . ?
C2 N1 C1 B1 26.44(14) . . . . ?
C2 N1 C8 N2 -95.46(16) . . . . ?
C2 N1 C8 N3 82.64(17) . . . . ?
C2 C3 C4 C5 1.2(2) . . . . ?
C2 C3 B1 O1 -164.24(15) . . . . ?
C2 C3 B1 C1 16.38(15) . . . . ?
C3 C2 C7 C6 1.0(2) . . . . ?
C3 C4 C5 C6 -0.1(2) . . . . ?
C4 C3 B1 O1 14.6(3) . . . . ?
C4 C3 B1 C1 -164.82(16) . . . . ?
C4 C5 C6 C7 -0.7(2) . . . . ?
C5 C6 C7 C2 0.2(2) . . . . ?
C7 C2 C3 C4 -1.7(2) . . . . ?
C7 C2 C3 B1 177.35(13) . . . . ?
C8 N1 C1 C13 23.71(18) . . . . ?
C8 N1 C1 C17 139.44(13) . . . . ?
C8 N1 C1 B1 -111.58(14) . . . . ?
C8 N1 C2 C3 123.53(14) . . . . ?
C8 N1 C2 C7 -53.67(19) . . . . ?
C9 N2 C8 N1 -142.09(15) . . . . ?
C9 N2 C8 N3 39.8(2) . . . . ?
C10 N2 C8 N1 34.1(2) . . . . ?
C10 N2 C8 N3 -143.96(15) . . . . ?
C11 N3 C8 N1 -156.26(14) . . . . ?
C11 N3 C8 N2 21.9(2) . . . . ?
C12 N3 C8 N1 25.7(2) . . . . ?
C12 N3 C8 N2 -156.20(15) . . . . ?
C13 C1 C17 C16 60.99(14) . . . . ?
C13 C1 C17 C18 -65.38(14) . . . . ?
C13 C1 B1 O1 26.4(2) . . . . ?
C13 C1 B1 C3 -154.16(12) . . . . ?
C13 C14 C15 C16 -40.87(18) . . . . ?
C14 C13 C20 C19 69.14(16) . . . . ?
C14 C15 C16 C17 39.30(19) . . . . ?
C15 C16 C17 C1 -51.07(17) . . . . ?
C15 C16 C17 C18 73.02(17) . . . . ?
C16 C17 C18 C19 -68.13(17) . . . . ?
C17 C1 C13 C14 -62.25(14) . . . . ?
C17 C1 C13 C20 63.56(14) . . . . ?
C17 C1 B1 O1 -94.35(16) . . . . ?
C17 C1 B1 C3 85.08(12) . . . . ?
C17 C18 C19 C20 -45.72(18) . . . . ?
C18 C19 C20 C13 44.68(18) . . . . ?
C20 C13 C14 C15 -68.79(17) . . . . ?
C21 O2 B2 O1 -68.30(16) . . . . ?
C21 O2 B2 O3 172.99(11) . . . . ?
C21 O2 B2 O4 50.63(16) . . . . ?
C21 C22 C23 F2 -179.37(13) . . . . ?
C21 C22 C23 C24 0.1(2) . . . . ?
C22 C21 C26 F5 176.90(12) . . . . ?
C22 C21 C26 C25 -0.6(2) . . . . ?
C22 C23 C24 F3 -179.37(13) . . . . ?
C22 C23 C24 C25 0.7(2) . . . . ?
C23 C24 C25 F4 179.32(13) . . . . ?
C23 C24 C25 C26 -1.4(2) . . . . ?
C24 C25 C26 F5 -176.20(13) . . . . ?
C24 C25 C26 C21 1.4(2) . . . . ?
C26 C21 C22 F1 -177.97(12) . . . . ?
C26 C21 C22 C23 -0.1(2) . . . . ?
C27 O3 B2 O1 -148.76(13) . . . . ?
C27 O3 B2 O2 -25.81(19) . . . . ?
C27 O3 B2 O4 92.15(17) . . . . ?
C27 C28 C29 F7 -179.55(16) . . . . ?
C27 C28 C29 C30 0.9(3) . . . . ?
C28 C27 C32 F10 -178.14(14) . . . . ?
C28 C27 C32 C31 1.3(2) . . . . ?
C28 C29 C30 F8 -179.67(16) . . . . ?
C28 C29 C30 C31 0.0(3) . . . . ?
C29 C30 C31 F9 -179.72(16) . . . . ?
C29 C30 C31 C32 -0.2(3) . . . . ?
C30 C31 C32 F10 178.97(15) . . . . ?
C30 C31 C32 C27 -0.4(3) . . . . ?
C32 C27 C28 F6 178.04(14) . . . . ?
C32 C27 C28 C29 -1.5(2) . . . . ?
C33 O4 B2 O1 -21.27(18) . . . . ?
C33 O4 B2 O2 -144.27(13) . . . . ?
C33 O4 B2 O3 97.64(16) . . . . ?
C33 C34 C35 F12 179.59(13) . . . . ?
C33 C34 C35 C36 1.3(2) . . . . ?
C34 C33 C38 F15 179.07(13) . . . . ?
C34 C33 C38 C37 -1.3(2) . . . . ?
C34 C35 C36 F13 176.26(13) . . . . ?
C34 C35 C36 C37 -1.8(2) . . . . ?
C35 C36 C37 F14 -179.21(14) . . . . ?
C35 C36 C37 C38 0.9(2) . . . . ?
C36 C37 C38 F15 -179.62(14) . . . . ?
C36 C37 C38 C33 0.7(2) . . . . ?
C38 C33 C34 F11 -179.70(13) . . . . ?
C38 C33 C34 C35 0.3(2) . . . . ?
B1 O1 B2 O2 -65.37(19) . . . . ?
B1 O1 B2 O3 53.20(19) . . . . ?
B1 O1 B2 O4 176.14(13) . . . . ?
B1 C1 C13 C14 177.44(12) . . . . ?
B1 C1 C13 C20 -56.76(17) . . . . ?
B1 C1 C17 C16 -166.65(12) . . . . ?
B1 C1 C17 C18 66.99(14) . . . . ?
B1 C3 C4 C5 -177.51(15) . . . . ?
B2 O1 B1 C1 -170.90(13) . . . . ?
B2 O1 B1 C3 9.8(3) . . . . ?
B2 O2 C21 C22 99.22(16) . . . . ?
B2 O2 C21 C26 -85.23(17) . . . . ?
B2 O3 C27 C28 -51.3(2) . . . . ?
B2 O3 C27 C32 132.86(15) . . . . ?
B2 O4 C33 C34 -59.1(2) . . . . ?
B2 O4 C33 C38 124.56(15) . . . . ?

_olex2_date_sample_data_collection 2021-07-15
_olex2_date_sample_submission    2021-07-15
_olex2_exptl_crystal_mounting_method 'Hampton Research 20 micron nylon CryoLoop'
_olex2_submission_original_sample_id kre21_20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_diffrn_reflns_filtered   21845
_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 1.565
_oxdiff_exptl_absorpt_empirical_full_min 0.689
# start Validation Reply Form
_vrf_PLAT410_7                   
;
PROBLEM: Short Intra H...H Contact  H15B     ..H19B     .       1.98 Ang.  
RESPONSE: This is a typical H...H distance for the 9-borabicyclo[3.3.1]nonane
          molecule in the boat-boat configuration. 
;
_vrf_PLAT601_7                   
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .         83 Ang**3
RESPONSE: A solvent mask was applied to this region as a check and only a 
          total of 4e- were calculated. Either the solvent molecule was lost
          from the structure or it was highly disordered.
;
_vrf_PLAT906_7                   
;
PROBLEM: Large K Value in the Analysis of Variance ......      2.092 Check 
RESPONSE: Due to slight diffuse scattering about some major Bragg peaks that 
          was not accounted for during the integration or absorption correction.
;
_vrf_PLAT911_7                   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          3 Report
RESPONSE: These reflections were omitted durnig the absorption correction.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2091786'
loop_
_audit_author_name
_audit_author_address
'Daniel Unruh'
;Texas Tech University
United States of America
;
_audit_update_record             
;
2021-06-23 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT230_4                   
;
PROBLEM: Hirshfeld Test Diff for    N1       --C7       .        5.4 s.u.  
RESPONSE: Both atom sites were checked and confirmed to be correct.
;
_vrf_PLAT243_4                   
;
PROBLEM: High   Solvent Ueq as Compared to Neighbors of        C45 Check   
RESPONSE: Due to slight positional disorder of the interstitial benzene 
          molecule (C42 < C47).
;
_vrf_PLAT410_4                   
;
PROBLEM: Short Intra H...H Contact  H15A     ..H19A     .       1.99 Ang.  
RESPONSE: This is a typical distance for the hydrogen contact distance in 
          the carbon substituted BBN moiety.
;
_vrf_PLAT906_4                   
;
PROBLEM: Large K Value in the Analysis of Variance ......      3.819 Check 
RESPONSE: Due to diffuse scattering about Bragg peaks in the data collection
          that was not accounted for during the integration process.
;
_vrf_PLAT911_4                   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         19 Report
RESPONSE: These reflections were omitted durnig the absorption correction.
;
# end Validation Reply Form


_audit_creation_date             2021-04-28
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H30 Al B F15 N3 O, 1.5(C6 H6)'
_chemical_formula_sum            'C47 H39 Al B F15 N3 O'
_chemical_formula_weight         984.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/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'
'-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                   34.4809(3)
_cell_length_b                   13.09810(10)
_cell_length_c                   19.97060(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.6760(10)
_cell_angle_gamma                90
_cell_volume                     8863.29(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    34744
_cell_measurement_theta_min      3.594
_cell_measurement_theta_max      75.623
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.804
_exptl_absorpt_coefficient_mu    1.336
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_description       needle
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4024
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-0.99 -1.00 0.00 0.0160
5.12 5.19 -10.21 0.0654
7.83 7.91 -2.24 0.0268
13.60 -6.69 -0.04 0.0244
-13.23 6.79 -0.09 0.0202
-22.02 0.46 4.61 0.0396
0.02 -8.16 3.57 0.0337
21.57 1.20 -5.24 0.0545
15.01 -3.14 -9.81 0.0733
15.55 2.86 6.45 0.0491
11.88 7.21 -1.37 0.0243
-15.71 -3.52 -5.73 0.0427
21.17 -2.11 0.47 0.0262
-21.75 1.35 0.02 0.0188
-10.14 2.07 12.00 0.0667

_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            70847
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.325
_diffrn_reflns_theta_min         3.618
_diffrn_ambient_temperature      99.95
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8546
_reflns_number_total             9239
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         9239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.082
_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)+(0.0407P)²+10.5673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.0989
_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:
 C13(H13), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,
 H19B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C42(H42), C43(H43), C44(H44), C45(H45),
 C46(H46), C47(H47), C39(H39), C40(H40), C41(H41)
2.d Fitted hexagon refined as free rotating group:
 C42(C43,C44,C45,C46,C47)
2.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Al1 Al 0.38046(2) 0.65163(3) 0.15509(2) 0.02035(10) Uani 1 1 d . . . . .
F1 F 0.34884(3) 0.81572(7) 0.25490(4) 0.0285(2) Uani 1 1 d . . . . .
F2 F 0.29595(3) 0.96598(7) 0.22835(4) 0.0274(2) Uani 1 1 d . . . . .
F3 F 0.25291(3) 0.98983(7) 0.10110(5) 0.0296(2) Uani 1 1 d . . . . .
F4 F 0.26453(3) 0.86170(8) -0.00141(4) 0.0327(2) Uani 1 1 d . . . . .
F5 F 0.31826(3) 0.71260(7) 0.02367(4) 0.0307(2) Uani 1 1 d . . . . .
F6 F 0.44051(3) 0.53482(7) 0.26838(5) 0.0335(2) Uani 1 1 d . . . . .
F7 F 0.49836(3) 0.60047(8) 0.36847(5) 0.0390(2) Uani 1 1 d . . . . .
F8 F 0.51249(3) 0.80386(9) 0.38678(6) 0.0442(3) Uani 1 1 d . . . . .
F9 F 0.46950(3) 0.94040(8) 0.30153(7) 0.0490(3) Uani 1 1 d . . . . .
F10 F 0.41368(3) 0.87659(7) 0.19862(5) 0.0357(2) Uani 1 1 d . . . . .
F11 F 0.39691(3) 0.79724(7) 0.03542(5) 0.0349(2) Uani 1 1 d . . . . .
F12 F 0.43227(4) 0.76304(9) -0.07168(6) 0.0469(3) Uani 1 1 d . . . . .
F13 F 0.46070(4) 0.57547(10) -0.09239(5) 0.0474(3) Uani 1 1 d . . . . .
F14 F 0.45414(3) 0.42038(8) -0.00384(6) 0.0418(3) Uani 1 1 d . . . . .
F15 F 0.41948(3) 0.45335(7) 0.10351(5) 0.0340(2) Uani 1 1 d . . . . .
O1 O 0.35757(3) 0.53880(8) 0.17215(5) 0.0241(2) Uani 1 1 d . . . . .
N1 N 0.32316(4) 0.32442(9) 0.26811(6) 0.0203(2) Uani 1 1 d . . . . .
N2 N 0.37619(4) 0.21130(10) 0.26485(7) 0.0261(3) Uani 1 1 d . . . . .
N3 N 0.32767(4) 0.17028(10) 0.32692(7) 0.0289(3) Uani 1 1 d . . . . .
C1 C 0.31809(4) 0.37249(11) 0.19719(7) 0.0202(3) Uani 1 1 d . . . . .
C2 C 0.33107(4) 0.40398(11) 0.31879(7) 0.0210(3) Uani 1 1 d . . . . .
C3 C 0.34234(4) 0.49545(12) 0.29192(7) 0.0224(3) Uani 1 1 d . . . . .
C4 C 0.35255(5) 0.57792(12) 0.33586(8) 0.0260(3) Uani 1 1 d . . . . .
H4 H 0.360257 0.640874 0.318646 0.031 Uiso 1 1 calc R U . . .
C5 C 0.35146(5) 0.56807(13) 0.40498(8) 0.0274(3) Uani 1 1 d . . . . .
H5 H 0.358188 0.624427 0.434812 0.033 Uiso 1 1 calc R U . . .
C6 C 0.34054(5) 0.47584(13) 0.43012(7) 0.0267(3) Uani 1 1 d . . . . .
H6 H 0.340077 0.469726 0.477370 0.032 Uiso 1 1 calc R U . . .
C7 C 0.33025(5) 0.39215(12) 0.38777(7) 0.0245(3) Uani 1 1 d . . . . .
H7 H 0.322900 0.329058 0.405297 0.029 Uiso 1 1 calc R U . . .
C8 C 0.34271(5) 0.23337(12) 0.28582(7) 0.0233(3) Uani 1 1 d . . . . .
C9 C 0.40463(5) 0.29187(13) 0.25696(9) 0.0302(3) Uani 1 1 d . . . . .
H9A H 0.405295 0.301154 0.208497 0.045 Uiso 1 1 calc R U . . .
H9B H 0.430918 0.272282 0.281291 0.045 Uiso 1 1 calc R U . . .
H9C H 0.396649 0.355937 0.275842 0.045 Uiso 1 1 calc R U . . .
C10 C 0.38771(6) 0.10821(13) 0.24800(10) 0.0371(4) Uani 1 1 d . . . . .
H10A H 0.410261 0.085570 0.282120 0.056 Uiso 1 1 calc R U . . .
H10B H 0.395084 0.108654 0.202907 0.056 Uiso 1 1 calc R U . . .
H10C H 0.365508 0.061399 0.247695 0.056 Uiso 1 1 calc R U . . .
C11 C 0.28589(6) 0.17102(15) 0.33206(9) 0.0367(4) Uani 1 1 d . . . . .
H11A H 0.273156 0.231576 0.308927 0.055 Uiso 1 1 calc R U . . .
H11B H 0.283456 0.172540 0.380170 0.055 Uiso 1 1 calc R U . . .
H11C H 0.273087 0.109421 0.310534 0.055 Uiso 1 1 calc R U . . .
C12 C 0.35165(7) 0.09583(14) 0.37130(9) 0.0424(4) Uani 1 1 d . . . . .
H12A H 0.346078 0.027039 0.352683 0.064 Uiso 1 1 calc R U . . .
H12B H 0.345226 0.099256 0.417032 0.064 Uiso 1 1 calc R U . . .
H12C H 0.379687 0.111403 0.373840 0.064 Uiso 1 1 calc R U . . .
C13 C 0.32380(4) 0.29721(11) 0.14045(7) 0.0219(3) Uani 1 1 d . . . . .
H13 H 0.351445 0.270762 0.151717 0.026 Uiso 1 1 calc R U . . .
C14 C 0.29570(5) 0.20476(12) 0.13697(8) 0.0254(3) Uani 1 1 d . . . . .
H14A H 0.299079 0.161984 0.097586 0.030 Uiso 1 1 calc R U . . .
H14B H 0.303878 0.163234 0.178615 0.030 Uiso 1 1 calc R U . . .
C15 C 0.25174(5) 0.23019(13) 0.13038(9) 0.0310(3) Uani 1 1 d . . . . .
H15A H 0.240738 0.247225 0.082318 0.037 Uiso 1 1 calc R U . . .
H15B H 0.237627 0.169258 0.142795 0.037 Uiso 1 1 calc R U . . .
C16 C 0.24455(5) 0.31973(13) 0.17588(8) 0.0274(3) Uani 1 1 d . . . . .
H16A H 0.245556 0.293873 0.222755 0.033 Uiso 1 1 calc R U . . .
H16B H 0.217599 0.346359 0.159407 0.033 Uiso 1 1 calc R U . . .
C17 C 0.27387(4) 0.40824(12) 0.17861(7) 0.0238(3) Uani 1 1 d . . . . .
H17 H 0.269036 0.455817 0.215351 0.029 Uiso 1 1 calc R U . . .
C18 C 0.26795(5) 0.46962(13) 0.11157(8) 0.0274(3) Uani 1 1 d . . . . .
H18A H 0.239716 0.488128 0.098621 0.033 Uiso 1 1 calc R U . . .
H18B H 0.283231 0.533852 0.119679 0.033 Uiso 1 1 calc R U . . .
C19 C 0.28049(5) 0.41294(14) 0.05175(8) 0.0311(4) Uani 1 1 d . . . . .
H19A H 0.259666 0.363394 0.032699 0.037 Uiso 1 1 calc R U . . .
H19B H 0.283043 0.462655 0.015481 0.037 Uiso 1 1 calc R U . . .
C20 C 0.31960(5) 0.35626(12) 0.07284(7) 0.0262(3) Uani 1 1 d . . . . .
H20A H 0.341401 0.406345 0.076689 0.031 Uiso 1 1 calc R U . . .
H20B H 0.322637 0.307573 0.036251 0.031 Uiso 1 1 calc R U . . .
C21 C 0.33709(4) 0.75784(11) 0.13998(7) 0.0222(3) Uani 1 1 d . . . . .
C22 C 0.32888(4) 0.82399(11) 0.18981(7) 0.0217(3) Uani 1 1 d . . . . .
C23 C 0.30145(4) 0.90156(11) 0.17805(7) 0.0221(3) Uani 1 1 d . . . . .
C24 C 0.27947(4) 0.91475(11) 0.11339(8) 0.0228(3) Uani 1 1 d . . . . .
C25 C 0.28556(5) 0.84939(12) 0.06206(7) 0.0247(3) Uani 1 1 d . . . . .
C26 C 0.31364(5) 0.77375(11) 0.07660(7) 0.0231(3) Uani 1 1 d . . . . .
C27 C 0.42350(4) 0.70232(12) 0.23003(7) 0.0234(3) Uani 1 1 d . . . . .
C28 C 0.44665(5) 0.63656(12) 0.27514(8) 0.0240(3) Uani 1 1 d . . . . .
C29 C 0.47645(5) 0.66801(13) 0.32740(8) 0.0276(3) Uani 1 1 d . . . . .
C30 C 0.48389(5) 0.77066(14) 0.33641(8) 0.0307(3) Uani 1 1 d . . . . .
C31 C 0.46203(5) 0.83971(13) 0.29290(9) 0.0317(4) Uani 1 1 d . . . . .
C32 C 0.43320(5) 0.80413(12) 0.24090(8) 0.0265(3) Uani 1 1 d . . . . .
C33 C 0.40573(4) 0.62646(12) 0.07380(7) 0.0234(3) Uani 1 1 d . . . . .
C34 C 0.41058(5) 0.70173(12) 0.02749(8) 0.0261(3) Uani 1 1 d . . . . .
C35 C 0.42879(5) 0.68658(14) -0.02790(8) 0.0315(4) Uani 1 1 d . . . . .
C36 C 0.44340(5) 0.59152(15) -0.03834(8) 0.0326(4) Uani 1 1 d . . . . .
C37 C 0.43989(5) 0.51373(13) 0.00626(8) 0.0297(3) Uani 1 1 d . . . . .
C38 C 0.42144(5) 0.53293(12) 0.06093(8) 0.0256(3) Uani 1 1 d . . . . .
B1 B 0.34267(5) 0.47830(13) 0.21393(8) 0.0216(3) Uani 1 1 d . . . . .
C42 C 0.34937(4) 0.91382(13) 0.49933(9) 0.0605(6) Uani 1 1 d G . . . .
H42 H 0.321781 0.920672 0.497726 0.073 Uiso 1 1 calc R U . . .
C43 C 0.36328(5) 0.84920(12) 0.45387(8) 0.0606(6) Uani 1 1 d G . . . .
H43 H 0.345199 0.811881 0.421197 0.073 Uiso 1 1 calc R U . . .
C44 C 0.40364(6) 0.83917(13) 0.45622(10) 0.0763(8) Uani 1 1 d G . . . .
H44 H 0.413145 0.795004 0.425146 0.092 Uiso 1 1 calc R U . . .
C45 C 0.43009(4) 0.89377(15) 0.50402(12) 0.0937(11) Uani 1 1 d G . . . .
H45 H 0.457674 0.886917 0.505625 0.112 Uiso 1 1 calc R U . . .
C46 C 0.41618(5) 0.95839(13) 0.54948(9) 0.0748(8) Uani 1 1 d G . . . .
H46 H 0.434257 0.995707 0.582155 0.090 Uiso 1 1 calc R U . . .
C47 C 0.37582(6) 0.96842(12) 0.54714(8) 0.0659(7) Uani 1 1 d G . . . .
H47 H 0.366310 1.012586 0.578207 0.079 Uiso 1 1 calc R U . . .
C39 C 0.50651(6) 0.16655(14) 0.28501(12) 0.0441(5) Uani 1 1 d . . . . .
H39 H 0.511112 0.103721 0.308931 0.053 Uiso 1 1 calc R U . . .
C40 C 0.51280(5) 0.25774(15) 0.31997(10) 0.0376(4) Uani 1 1 d . . . . .
H40 H 0.521520 0.257699 0.367970 0.045 Uiso 1 1 calc R U . . .
C41 C 0.50638(5) 0.34956(13) 0.28489(9) 0.0310(3) Uani 1 1 d . . . . .
H41 H 0.510760 0.412370 0.308890 0.037 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
Al1 O1 1.7385(11) . ?
Al1 C21 2.0236(16) . ?
Al1 C27 2.0150(16) . ?
Al1 C33 2.0068(15) . ?
F1 C22 1.3578(16) . ?
F2 C23 1.3518(16) . ?
F3 C24 1.3353(17) . ?
F4 C25 1.3482(17) . ?
F5 C26 1.3589(16) . ?
F6 C28 1.3522(18) . ?
F7 C29 1.3404(18) . ?
F8 C30 1.3439(18) . ?
F9 C31 1.3487(19) . ?
F10 C32 1.3625(17) . ?
F11 C34 1.3564(18) . ?
F12 C35 1.3493(19) . ?
F13 C36 1.3433(18) . ?
F14 C37 1.3467(19) . ?
F15 C38 1.3548(18) . ?
O1 B1 1.322(2) . ?
N1 C1 1.5303(17) . ?
N1 C2 1.4431(18) . ?
N1 C8 1.3832(19) . ?
N2 C8 1.331(2) . ?
N2 C9 1.469(2) . ?
N2 C10 1.464(2) . ?
N3 C8 1.335(2) . ?
N3 C11 1.463(2) . ?
N3 C12 1.466(2) . ?
C1 C13 1.5418(19) . ?
C1 C17 1.572(2) . ?
C1 B1 1.627(2) . ?
C2 C3 1.397(2) . ?
C2 C7 1.392(2) . ?
C3 C4 1.395(2) . ?
C3 B1 1.576(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(2) . ?
C7 H7 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.544(2) . ?
C13 C20 1.539(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.534(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.532(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.533(2) . ?
C17 H17 1.0000 . ?
C17 C18 1.542(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.535(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.529(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.388(2) . ?
C21 C26 1.386(2) . ?
C22 C23 1.378(2) . ?
C23 C24 1.382(2) . ?
C24 C25 1.381(2) . ?
C25 C26 1.378(2) . ?
C27 C28 1.387(2) . ?
C27 C32 1.382(2) . ?
C28 C29 1.385(2) . ?
C29 C30 1.374(2) . ?
C30 C31 1.378(2) . ?
C31 C32 1.379(2) . ?
C33 C34 1.383(2) . ?
C33 C38 1.383(2) . ?
C34 C35 1.383(2) . ?
C35 C36 1.373(3) . ?
C36 C37 1.373(2) . ?
C37 C38 1.385(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C42 C47 1.3900 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C47 H47 0.9500 . ?
C39 C39 1.387(5) 2_655 ?
C39 H39 0.9500 . ?
C39 C40 1.380(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(3) . ?
C41 C41 1.382(4) 2_655 ?
C41 H41 0.9500 . ?

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
O1 Al1 C21 105.30(6) . . ?
O1 Al1 C27 115.67(6) . . ?
O1 Al1 C33 107.44(6) . . ?
C27 Al1 C21 107.84(6) . . ?
C33 Al1 C21 114.32(6) . . ?
C33 Al1 C27 106.54(6) . . ?
B1 O1 Al1 151.29(11) . . ?
C2 N1 C1 109.05(11) . . ?
C8 N1 C1 123.92(11) . . ?
C8 N1 C2 115.05(12) . . ?
C8 N2 C9 120.86(13) . . ?
C8 N2 C10 124.12(14) . . ?
C10 N2 C9 115.02(13) . . ?
C8 N3 C11 122.58(14) . . ?
C8 N3 C12 122.93(15) . . ?
C11 N3 C12 114.48(14) . . ?
N1 C1 C13 114.14(11) . . ?
N1 C1 C17 106.28(11) . . ?
N1 C1 B1 101.22(11) . . ?
C13 C1 C17 105.50(11) . . ?
C13 C1 B1 124.29(12) . . ?
C17 C1 B1 103.90(12) . . ?
C3 C2 N1 112.33(12) . . ?
C7 C2 N1 125.30(13) . . ?
C7 C2 C3 122.27(14) . . ?
C2 C3 B1 108.11(13) . . ?
C4 C3 C2 118.57(13) . . ?
C4 C3 B1 133.23(14) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.08(15) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.88(14) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.50(14) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 H7 121.2 . . ?
C6 C7 C2 117.70(14) . . ?
C6 C7 H7 121.2 . . ?
N2 C8 N1 121.13(13) . . ?
N2 C8 N3 121.14(14) . . ?
N3 C8 N1 117.67(14) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C13 H13 107.6 . . ?
C1 C13 C14 111.72(12) . . ?
C14 C13 H13 107.6 . . ?
C20 C13 C1 108.61(12) . . ?
C20 C13 H13 107.6 . . ?
C20 C13 C14 113.47(13) . . ?
C13 C14 H14A 108.3 . . ?
C13 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
C15 C14 C13 115.81(13) . . ?
C15 C14 H14A 108.3 . . ?
C15 C14 H14B 108.3 . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 C14 112.43(13) . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C15 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
C15 C16 C17 114.95(13) . . ?
H16A C16 H16B 107.5 . . ?
C17 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
C1 C17 H17 107.4 . . ?
C16 C17 C1 112.81(12) . . ?
C16 C17 H17 107.4 . . ?
C16 C17 C18 112.52(13) . . ?
C18 C17 C1 109.07(12) . . ?
C18 C17 H17 107.4 . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 C17 114.35(13) . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 C18 112.44(13) . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C13 C20 H20A 108.5 . . ?
C13 C20 H20B 108.5 . . ?
C19 C20 C13 114.87(13) . . ?
C19 C20 H20A 108.5 . . ?
C19 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C22 C21 Al1 124.45(11) . . ?
C26 C21 Al1 121.99(11) . . ?
C26 C21 C22 113.51(13) . . ?
F1 C22 C21 120.14(13) . . ?
F1 C22 C23 115.59(13) . . ?
C23 C22 C21 124.26(13) . . ?
F2 C23 C22 121.32(13) . . ?
F2 C23 C24 119.23(13) . . ?
C22 C23 C24 119.45(13) . . ?
F3 C24 C23 120.18(13) . . ?
F3 C24 C25 120.89(13) . . ?
C25 C24 C23 118.93(14) . . ?
F4 C25 C24 119.63(14) . . ?
F4 C25 C26 121.23(13) . . ?
C26 C25 C24 119.12(13) . . ?
F5 C26 C21 119.29(13) . . ?
F5 C26 C25 116.03(13) . . ?
C25 C26 C21 124.68(14) . . ?
C28 C27 Al1 122.27(12) . . ?
C32 C27 Al1 123.93(11) . . ?
C32 C27 C28 113.80(14) . . ?
F6 C28 C27 119.11(14) . . ?
F6 C28 C29 116.68(13) . . ?
C29 C28 C27 124.21(15) . . ?
F7 C29 C28 121.36(15) . . ?
F7 C29 C30 119.67(14) . . ?
C30 C29 C28 118.96(14) . . ?
F8 C30 C29 120.53(15) . . ?
F8 C30 C31 119.97(15) . . ?
C29 C30 C31 119.51(15) . . ?
F9 C31 C30 119.48(15) . . ?
F9 C31 C32 121.37(15) . . ?
C30 C31 C32 119.14(15) . . ?
F10 C32 C27 119.82(14) . . ?
F10 C32 C31 115.84(14) . . ?
C31 C32 C27 124.34(14) . . ?
C34 C33 Al1 123.25(12) . . ?
C38 C33 Al1 122.66(11) . . ?
C38 C33 C34 114.03(13) . . ?
F11 C34 C33 119.45(13) . . ?
F11 C34 C35 116.40(14) . . ?
C33 C34 C35 124.15(15) . . ?
F12 C35 C34 121.30(16) . . ?
F12 C35 C36 119.69(14) . . ?
C36 C35 C34 119.01(15) . . ?
F13 C36 C35 119.60(16) . . ?
F13 C36 C37 120.71(16) . . ?
C37 C36 C35 119.69(14) . . ?
F14 C37 C36 119.88(14) . . ?
F14 C37 C38 121.11(15) . . ?
C36 C37 C38 119.01(15) . . ?
F15 C38 C33 119.88(13) . . ?
F15 C38 C37 116.02(14) . . ?
C33 C38 C37 124.09(15) . . ?
O1 B1 C1 129.04(13) . . ?
O1 B1 C3 127.82(14) . . ?
C3 B1 C1 103.05(12) . . ?
C43 C42 H42 120.0 . . ?
C43 C42 C47 120.0 . . ?
C47 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C42 C47 H47 120.0 . . ?
C46 C47 C42 120.0 . . ?
C46 C47 H47 120.0 . . ?
C39 C39 H39 120.0 2_655 . ?
C40 C39 C39 120.07(12) . 2_655 ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 119.93(18) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C41 C40 120.01(11) 2_655 . ?
C41 C41 H41 120.0 2_655 . ?

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
Al1 O1 B1 C1 172.26(14) . . . . ?
Al1 O1 B1 C3 -3.7(3) . . . . ?
Al1 C21 C22 F1 -4.3(2) . . . . ?
Al1 C21 C22 C23 174.58(12) . . . . ?
Al1 C21 C26 F5 3.8(2) . . . . ?
Al1 C21 C26 C25 -175.28(12) . . . . ?
Al1 C27 C28 F6 0.7(2) . . . . ?
Al1 C27 C28 C29 -179.87(12) . . . . ?
Al1 C27 C32 F10 -1.4(2) . . . . ?
Al1 C27 C32 C31 178.57(13) . . . . ?
Al1 C33 C34 F11 -1.7(2) . . . . ?
Al1 C33 C34 C35 178.32(13) . . . . ?
Al1 C33 C38 F15 1.2(2) . . . . ?
Al1 C33 C38 C37 -178.39(13) . . . . ?
F1 C22 C23 F2 1.6(2) . . . . ?
F1 C22 C23 C24 -179.27(13) . . . . ?
F2 C23 C24 F3 -0.6(2) . . . . ?
F2 C23 C24 C25 179.27(13) . . . . ?
F3 C24 C25 F4 0.3(2) . . . . ?
F3 C24 C25 C26 179.10(14) . . . . ?
F4 C25 C26 F5 -0.8(2) . . . . ?
F4 C25 C26 C21 178.31(14) . . . . ?
F6 C28 C29 F7 0.9(2) . . . . ?
F6 C28 C29 C30 179.95(14) . . . . ?
F7 C29 C30 F8 -1.2(2) . . . . ?
F7 C29 C30 C31 178.21(15) . . . . ?
F8 C30 C31 F9 -0.3(3) . . . . ?
F8 C30 C31 C32 179.05(15) . . . . ?
F9 C31 C32 F10 1.3(2) . . . . ?
F9 C31 C32 C27 -178.61(16) . . . . ?
F11 C34 C35 F12 -0.6(2) . . . . ?
F11 C34 C35 C36 179.67(15) . . . . ?
F12 C35 C36 F13 -0.6(3) . . . . ?
F12 C35 C36 C37 179.93(16) . . . . ?
F13 C36 C37 F14 0.4(3) . . . . ?
F13 C36 C37 C38 -179.22(15) . . . . ?
F14 C37 C38 F15 1.3(2) . . . . ?
F14 C37 C38 C33 -179.16(15) . . . . ?
N1 C1 C13 C14 56.39(16) . . . . ?
N1 C1 C13 C20 -177.70(12) . . . . ?
N1 C1 C17 C16 -61.25(15) . . . . ?
N1 C1 C17 C18 172.95(11) . . . . ?
N1 C1 B1 O1 160.32(15) . . . . ?
N1 C1 B1 C3 -22.98(13) . . . . ?
N1 C2 C3 C4 -177.31(13) . . . . ?
N1 C2 C3 B1 -0.41(17) . . . . ?
N1 C2 C7 C6 176.92(14) . . . . ?
C1 N1 C2 C3 -16.05(16) . . . . ?
C1 N1 C2 C7 167.67(14) . . . . ?
C1 N1 C8 N2 41.3(2) . . . . ?
C1 N1 C8 N3 -141.33(14) . . . . ?
C1 C13 C14 C15 53.66(17) . . . . ?
C1 C13 C20 C19 -56.98(17) . . . . ?
C1 C17 C18 C19 54.85(17) . . . . ?
C2 N1 C1 C13 159.97(12) . . . . ?
C2 N1 C1 C17 -84.19(13) . . . . ?
C2 N1 C1 B1 24.06(14) . . . . ?
C2 N1 C8 N2 -97.13(16) . . . . ?
C2 N1 C8 N3 80.23(17) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
C2 C3 B1 O1 -168.00(15) . . . . ?
C2 C3 B1 C1 15.25(15) . . . . ?
C3 C2 C7 C6 1.0(2) . . . . ?
C3 C4 C5 C6 0.6(2) . . . . ?
C4 C3 B1 O1 8.3(3) . . . . ?
C4 C3 B1 C1 -168.49(16) . . . . ?
C4 C5 C6 C7 -0.5(2) . . . . ?
C5 C6 C7 C2 -0.3(2) . . . . ?
C7 C2 C3 C4 -0.9(2) . . . . ?
C7 C2 C3 B1 176.00(14) . . . . ?
C8 N1 C1 C13 19.44(19) . . . . ?
C8 N1 C1 C17 135.29(14) . . . . ?
C8 N1 C1 B1 -116.47(14) . . . . ?
C8 N1 C2 C3 128.33(14) . . . . ?
C8 N1 C2 C7 -47.9(2) . . . . ?
C9 N2 C8 N1 34.1(2) . . . . ?
C9 N2 C8 N3 -143.19(15) . . . . ?
C10 N2 C8 N1 -145.85(15) . . . . ?
C10 N2 C8 N3 36.9(2) . . . . ?
C11 N3 C8 N1 24.8(2) . . . . ?
C11 N3 C8 N2 -157.83(15) . . . . ?
C12 N3 C8 N1 -154.22(15) . . . . ?
C12 N3 C8 N2 23.1(2) . . . . ?
C13 C1 C17 C16 60.29(15) . . . . ?
C13 C1 C17 C18 -65.52(15) . . . . ?
C13 C1 B1 O1 30.5(2) . . . . ?
C13 C1 B1 C3 -152.76(13) . . . . ?
C13 C14 C15 C16 -41.43(19) . . . . ?
C14 C13 C20 C19 67.90(17) . . . . ?
C14 C15 C16 C17 40.8(2) . . . . ?
C15 C16 C17 C1 -52.55(18) . . . . ?
C15 C16 C17 C18 71.38(17) . . . . ?
C16 C17 C18 C19 -71.12(17) . . . . ?
C17 C1 C13 C14 -59.91(15) . . . . ?
C17 C1 C13 C20 66.00(15) . . . . ?
C17 C1 B1 O1 -89.59(18) . . . . ?
C17 C1 B1 C3 87.11(13) . . . . ?
C17 C18 C19 C20 -42.8(2) . . . . ?
C18 C19 C20 C13 43.7(2) . . . . ?
C20 C13 C14 C15 -69.54(17) . . . . ?
C21 Al1 O1 B1 -79.0(2) . . . . ?
C21 C22 C23 F2 -177.35(13) . . . . ?
C21 C22 C23 C24 1.8(2) . . . . ?
C22 C21 C26 F5 -178.77(13) . . . . ?
C22 C21 C26 C25 2.2(2) . . . . ?
C22 C23 C24 F3 -179.69(13) . . . . ?
C22 C23 C24 C25 0.1(2) . . . . ?
C23 C24 C25 F4 -179.56(14) . . . . ?
C23 C24 C25 C26 -0.7(2) . . . . ?
C24 C25 C26 F5 -179.61(13) . . . . ?
C24 C25 C26 C21 -0.5(2) . . . . ?
C26 C21 C22 F1 178.29(13) . . . . ?
C26 C21 C22 C23 -2.8(2) . . . . ?
C27 Al1 O1 B1 39.9(2) . . . . ?
C27 C28 C29 F7 -178.59(14) . . . . ?
C27 C28 C29 C30 0.5(2) . . . . ?
C28 C27 C32 F10 177.67(13) . . . . ?
C28 C27 C32 C31 -2.4(2) . . . . ?
C28 C29 C30 F8 179.74(15) . . . . ?
C28 C29 C30 C31 -0.9(3) . . . . ?
C29 C30 C31 F9 -179.62(16) . . . . ?
C29 C30 C31 C32 -0.3(3) . . . . ?
C30 C31 C32 F10 -177.95(15) . . . . ?
C30 C31 C32 C27 2.1(3) . . . . ?
C32 C27 C28 F6 -178.37(13) . . . . ?
C32 C27 C28 C29 1.1(2) . . . . ?
C33 Al1 O1 B1 158.7(2) . . . . ?
C33 C34 C35 F12 179.35(15) . . . . ?
C33 C34 C35 C36 -0.4(3) . . . . ?
C34 C33 C38 F15 178.43(14) . . . . ?
C34 C33 C38 C37 -1.1(2) . . . . ?
C34 C35 C36 F13 179.17(16) . . . . ?
C34 C35 C36 C37 -0.3(3) . . . . ?
C35 C36 C37 F14 179.93(16) . . . . ?
C35 C36 C37 C38 0.3(3) . . . . ?
C36 C37 C38 F15 -179.06(15) . . . . ?
C36 C37 C38 C33 0.5(3) . . . . ?
C38 C33 C34 F11 -179.00(14) . . . . ?
C38 C33 C34 C35 1.1(2) . . . . ?
B1 C1 C13 C14 -179.31(13) . . . . ?
B1 C1 C13 C20 -53.40(18) . . . . ?
B1 C1 C17 C16 -167.57(12) . . . . ?
B1 C1 C17 C18 66.62(14) . . . . ?
B1 C3 C4 C5 -175.85(16) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C42 C47 C46 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C42 0.0 . . . . ?
C47 C42 C43 C44 0.0 . . . . ?
C39 C39 C40 C41 -0.5(3) 2_655 . . . ?
C39 C40 C41 C41 0.1(3) . . . 2_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 2091790'
loop_
_audit_author_name
_audit_author_address
'Daniel Unruh'
;Texas Tech University
United States of America
;
_audit_update_record             
;
2021-06-23 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT230_10                  
;
PROBLEM: Hirshfeld Test Diff for    O1       --B1       .        5.7 s.u.  
RESPONSE: There appears to be some slight motion of the oxygen atom. Other
          techniques were used to confirm the correct atom assignments of the
          oxygen and boron atoms.
;
_vrf_PLAT410_10                  
;
PROBLEM: Short Intra H...H Contact  H4       ..H15A     .       1.93 Ang.  
RESPONSE: This is a typical H...H distance for the 9-borabicyclo[3.3.1]nonane
          molecule in the boat-boat configuration.
;
_vrf_PLAT911_10                  
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          8 Report
RESPONSE: These reflections were omitted during the absorption correction.
;
# end Validation Reply Form


_audit_creation_date             2021-04-28
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C38 H30 B2 F15 N3 O), 2(C6 H6)'
_chemical_formula_sum            'C88 H72 B4 F30 N6 O2'
_chemical_formula_weight         1858.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C88  H72  B4  F30  N6  O2  '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.13660(10)
_cell_length_b                   14.3079(2)
_cell_length_c                   14.5576(2)
_cell_angle_alpha                112.2910(10)
_cell_angle_beta                 98.8880(10)
_cell_angle_gamma                105.1620(10)
_cell_volume                     1986.21(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    27004
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      77.2440
_cell_measurement_theta_min      3.4210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (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            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             948
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -4 5 0.0935
-2 8 1 0.0169
6 1 -6 0.0379
-1 5 -9 0.0661
-7 -1 5 0.0276
6 -4 -5 0.0403
2 -8 -1 0.0246
1 -9 6 0.0561
-2 -8 5 0.0394
0 0 9 0.0622

_exptl_crystal_recrystallization_method 'Slow evaporation from benzene'
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.046
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
5.6541 -4.3265 4.6751 -0.0036 -0.0104 0.9999
-1.5027 7.8969 1.3255 -0.2316 -0.9675 -0.1014
6.1190 1.4954 -5.8460 -0.9094 0.2182 0.3542
-0.8278 5.4327 -8.9868 -0.6940 0.1654 -0.7007
-6.5831 -0.7369 4.7766 0.8519 -0.2046 -0.4820
5.7503 -4.0640 -4.8569 -0.5241 0.7623 0.3798
1.8312 -8.1016 -1.0312 0.2300 0.9598 0.1610
0.5916 -8.6508 6.4626 0.7572 0.4111 0.5076
-2.0435 -7.8606 5.2079 0.8738 0.4750 0.1038
-0.1510 -0.2588 8.5486 0.4736 -0.6892 0.5484

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38258
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.546
_diffrn_reflns_theta_min         3.422
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  24.00   0.50    0.44    --  -48.41  76.00-174.00  190
  2  ω    -24.00  27.00   0.50    0.44    --  -48.41  19.00-180.00  102
  3  ω    -49.00 -14.00   0.50    1.76    --  -86.25  45.00 -30.00   70
  4  ω    -49.00 -14.00   0.50    1.76    --  -86.25  45.00  30.00   70
  5  ω    -49.00 -14.00   0.50    1.76    --  -86.25  45.00   0.00   70
  6  ω    -24.00  27.00   0.50    0.44    --  -48.41  19.00 120.00  102
  7  ω    -49.00 -14.00   0.50    1.76    --  -86.25  45.00 120.00   70
  8  ω   -120.00 -26.00   0.50    0.44    --  -48.41 -76.00  58.00  188
  9  ω   -120.00 -73.00   0.50    0.44    --  -48.41-125.00-120.00   94
 10  ω   -159.00 -64.00   0.50    1.76    --  -86.25 -76.00  58.00  190
 11  ω   -159.00 -83.00   0.50    1.76    --  -86.25 -94.00 120.00  152
 12  ω    -23.00  71.00   0.50    0.44    --   48.41 -76.00  58.00  188
 13  ω     35.00 104.00   0.50    1.76    --  107.75 -76.00  58.00  138
 14  ω     35.00 106.00   0.50    1.76    --  107.75 -94.00 -30.00  142
 15  ω     36.00 178.00   0.50    1.76    --  107.75   0.00  90.00  284
 16  ω     95.00 178.00   0.50    1.76    --  107.75  30.00 150.00  166
 17  ω     95.00 178.00   0.50    1.76    --  107.75 125.00  60.00  166
 18  ω     95.00 178.00   0.50    1.76    --  107.75 125.00 -90.00  166
 19  ω     95.00 178.00   0.50    1.76    --  107.75  45.00  60.00  166
 20  ω     91.00 178.00   0.50    1.76    --  107.75  61.00 -90.00  174
 21  ω     85.00 178.00   0.50    1.76    --  107.75  76.00-174.00  186
 22  ω     35.00 106.00   0.50    1.76    --  107.75 -94.00  90.00  142
 23  ω     35.00 106.00   0.50    1.76    --  107.75 -94.00 -60.00  142
 24  ω     35.00 106.00   0.50    1.76    --  107.75 -94.00-180.00  142
 25  ω     35.00  73.00   0.50    1.76    --  107.75 -61.00 -30.00   76
 26  ω     35.00 107.00   0.50    1.76    --  107.75 -77.00 -30.00  144
 27  ω     35.00 112.00   0.50    1.76    --  107.75-125.00  60.00  154
 28  ω     35.00 106.00   0.50    1.76    --  107.75 -94.00 120.00  142
 29  ω     35.00 106.00   0.50    1.76    --  107.75 -98.00  48.06  142
 30  ω     35.00 106.00   0.50    1.76    --  107.75 -94.00 150.00  142
 31  ω     35.00  73.00   0.50    1.76    --  107.75 -61.00  60.00   76
 32  ω     35.00 106.00   0.50    1.76    --  107.75 -94.00-120.00  142
 33  ω     35.00 106.00   0.50    1.76    --  107.75 -94.00-150.00  142
 34  ω     35.00  73.00   0.50    1.76    --  107.75 -61.00-150.00   76
 35  ω     26.00 121.00   0.50    0.44    --   48.41  76.00-174.00  190
 36  ω     26.00  98.00   0.50    0.44    --   48.41  77.00 -60.00  144
 37  ω    -26.00  28.00   0.50    0.44    --   48.41 -19.00 -60.00  108
 38  ω   -100.00 -13.00   0.50    1.76    --  -86.25  76.00-174.00  174
;
_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      -0.0854241000
_diffrn_orient_matrix_UB_12      -0.0543492000
_diffrn_orient_matrix_UB_13      0.0522409000
_diffrn_orient_matrix_UB_21      -0.0176022000
_diffrn_orient_matrix_UB_22      -0.1117145000
_diffrn_orient_matrix_UB_23      -0.0843185000
_diffrn_orient_matrix_UB_31      0.1213986000
_diffrn_orient_matrix_UB_32      -0.0008662000
_diffrn_orient_matrix_UB_33      0.0662634000
_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                7332
_reflns_number_total             8258
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.00098(13)
_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   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         8258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.056
_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)+(0.0391P)²+0.7935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0887
_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:
 C16(H16), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C17(H17A,H17B), C18(H18A,
 H18B), C19(H19A,H19B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C39(H39), C40(H40), C41(H41), C42(H42),
 C43(H43), C44(H44)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_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 0.42595(7) 0.94240(6) 0.33887(6) 0.02001(16) Uani 1 1 d . . . . .
F2 F 0.29250(8) 1.06144(6) 0.31527(7) 0.02644(18) Uani 1 1 d . . . . .
F3 F 0.03380(8) 0.97220(7) 0.21444(7) 0.0321(2) Uani 1 1 d . . . . .
F4 F -0.08578(7) 0.75356(7) 0.13169(7) 0.0298(2) Uani 1 1 d . . . . .
F5 F 0.04756(7) 0.62950(6) 0.15284(6) 0.02129(16) Uani 1 1 d . . . . .
F6 F 0.48344(7) 0.80091(6) 0.16979(6) 0.02072(16) Uani 1 1 d . . . . .
F7 F 0.74159(8) 0.88046(6) 0.22288(7) 0.02591(18) Uani 1 1 d . . . . .
F8 F 0.88518(7) 0.88529(7) 0.39501(7) 0.0297(2) Uani 1 1 d . . . . .
F9 F 0.76285(8) 0.80077(7) 0.50919(6) 0.02573(18) Uani 1 1 d . . . . .
F10 F 0.50655(7) 0.71458(6) 0.45514(6) 0.02102(16) Uani 1 1 d . . . . .
F11 F 0.20830(8) 0.64895(6) 0.02937(6) 0.02358(17) Uani 1 1 d . . . . .
F12 F 0.22622(8) 0.49317(7) -0.13303(6) 0.02688(18) Uani 1 1 d . . . . .
F13 F 0.34967(8) 0.35975(7) -0.11031(6) 0.02837(19) Uani 1 1 d . . . . .
F14 F 0.44577(8) 0.37942(6) 0.08330(7) 0.02782(19) Uani 1 1 d . . . . .
F15 F 0.42060(7) 0.52858(6) 0.24783(6) 0.02011(16) Uani 1 1 d . . . . .
O1 O 0.25865(8) 0.64577(7) 0.32261(7) 0.01561(18) Uani 1 1 d . . . . .
N1 N 0.22568(10) 0.51962(8) 0.39920(8) 0.0149(2) Uani 1 1 d . . . . .
N2 N 0.09894(10) 0.40107(8) 0.23120(8) 0.0173(2) Uani 1 1 d . . . . .
N3 N 0.26120(10) 0.35804(9) 0.30832(9) 0.0181(2) Uani 1 1 d . . . . .
C1 C 0.24658(11) 0.70300(10) 0.52163(9) 0.0150(2) Uani 1 1 d . . . . .
C2 C 0.25018(11) 0.52734(10) 0.50160(10) 0.0154(2) Uani 1 1 d . . . . .
C3 C 0.27236(11) 0.63298(10) 0.57434(10) 0.0157(2) Uani 1 1 d . . . . .
C4 C 0.30271(12) 0.65484(11) 0.67850(10) 0.0191(3) Uani 1 1 d . . . . .
H4 H 0.319648 0.724304 0.728594 0.023 Uiso 1 1 calc R U . . .
C5 C 0.30814(13) 0.57425(11) 0.70896(10) 0.0207(3) Uani 1 1 d . . . . .
H5 H 0.331458 0.590872 0.778976 0.025 Uiso 1 1 calc R U . . .
C6 C 0.27895(12) 0.46974(11) 0.63540(11) 0.0202(3) Uani 1 1 d . . . . .
H6 H 0.279102 0.415711 0.656055 0.024 Uiso 1 1 calc R U . . .
C7 C 0.24936(12) 0.44507(10) 0.53056(10) 0.0182(2) Uani 1 1 d . . . . .
H7 H 0.229390 0.374862 0.480780 0.022 Uiso 1 1 calc R U . . .
C8 C 0.19604(12) 0.42537(10) 0.31211(10) 0.0151(2) Uani 1 1 d . . . . .
C9 C 0.09391(14) 0.33756(11) 0.12396(10) 0.0240(3) Uani 1 1 d . . . . .
H9A H 0.173913 0.324397 0.122022 0.036 Uiso 1 1 calc R U . . .
H9B H 0.081311 0.376538 0.084416 0.036 Uiso 1 1 calc R U . . .
H9C H 0.023207 0.270042 0.095010 0.036 Uiso 1 1 calc R U . . .
C10 C -0.00596(12) 0.44493(11) 0.24218(11) 0.0218(3) Uani 1 1 d . . . . .
H10A H -0.009182 0.470201 0.312667 0.033 Uiso 1 1 calc R U . . .
H10B H -0.087161 0.389552 0.197413 0.033 Uiso 1 1 calc R U . . .
H10C H 0.009762 0.503761 0.223656 0.033 Uiso 1 1 calc R U . . .
C11 C 0.39784(13) 0.39660(12) 0.36631(11) 0.0232(3) Uani 1 1 d . . . . .
H11A H 0.430494 0.473996 0.400574 0.035 Uiso 1 1 calc R U . . .
H11B H 0.446963 0.371965 0.319502 0.035 Uiso 1 1 calc R U . . .
H11C H 0.405668 0.369121 0.416868 0.035 Uiso 1 1 calc R U . . .
C12 C 0.20081(15) 0.24067(11) 0.24964(12) 0.0259(3) Uani 1 1 d . . . . .
H12A H 0.108633 0.221458 0.225088 0.039 Uiso 1 1 calc R U . . .
H12B H 0.219290 0.207363 0.293628 0.039 Uiso 1 1 calc R U . . .
H12C H 0.234934 0.216271 0.191755 0.039 Uiso 1 1 calc R U . . .
C13 C 0.08172(13) 0.74571(11) 0.62093(10) 0.0201(3) Uani 1 1 d . . . . .
H13A H -0.006544 0.745319 0.612756 0.024 Uiso 1 1 calc R U . . .
H13B H 0.091389 0.699591 0.653999 0.024 Uiso 1 1 calc R U . . .
C14 C 0.17475(14) 0.86114(11) 0.69331(11) 0.0241(3) Uani 1 1 d . . . . .
H14A H 0.176401 0.874827 0.764140 0.029 Uiso 1 1 calc R U . . .
H14B H 0.140896 0.911152 0.677940 0.029 Uiso 1 1 calc R U . . .
C15 C 0.31514(13) 0.88438(10) 0.68531(10) 0.0204(3) Uani 1 1 d . . . . .
H15A H 0.363057 0.865609 0.733003 0.025 Uiso 1 1 calc R U . . .
H15B H 0.355144 0.961311 0.708079 0.025 Uiso 1 1 calc R U . . .
C16 C 0.33027(12) 0.82475(10) 0.57688(10) 0.0162(2) Uani 1 1 d . . . . .
H16 H 0.421474 0.830997 0.585293 0.019 Uiso 1 1 calc R U . . .
C17 C 0.15304(12) 0.86474(10) 0.47839(11) 0.0198(3) Uani 1 1 d . . . . .
H17A H 0.135196 0.913331 0.537845 0.024 Uiso 1 1 calc R U . . .
H17B H 0.135638 0.885412 0.422880 0.024 Uiso 1 1 calc R U . . .
C18 C 0.29698(12) 0.87744(10) 0.50692(10) 0.0174(2) Uani 1 1 d . . . . .
H18A H 0.320606 0.845847 0.443743 0.021 Uiso 1 1 calc R U . . .
H18B H 0.348832 0.953683 0.541768 0.021 Uiso 1 1 calc R U . . .
C19 C 0.06155(12) 0.74912(10) 0.44401(10) 0.0184(3) Uani 1 1 d . . . . .
H19A H 0.058732 0.705052 0.373499 0.022 Uiso 1 1 calc R U . . .
H19B H -0.025286 0.749875 0.444045 0.022 Uiso 1 1 calc R U . . .
C20 C 0.10122(12) 0.69680(10) 0.51278(10) 0.0164(2) Uani 1 1 d . . . . .
H20 H 0.046298 0.620389 0.478314 0.020 Uiso 1 1 calc R U . . .
C21 C 0.24535(12) 0.77736(10) 0.24610(9) 0.0153(2) Uani 1 1 d . . . . .
C22 C 0.29952(12) 0.88865(10) 0.28498(10) 0.0168(2) Uani 1 1 d . . . . .
C23 C 0.23156(13) 0.95459(10) 0.27557(10) 0.0198(3) Uani 1 1 d . . . . .
C24 C 0.10082(13) 0.90966(11) 0.22490(11) 0.0223(3) Uani 1 1 d . . . . .
C25 C 0.04116(12) 0.79950(11) 0.18399(11) 0.0210(3) Uani 1 1 d . . . . .
C26 C 0.11316(12) 0.73699(10) 0.19561(10) 0.0180(2) Uani 1 1 d . . . . .
C27 C 0.47953(12) 0.75692(9) 0.31113(10) 0.0156(2) Uani 1 1 d . . . . .
C28 C 0.54897(12) 0.80043(10) 0.25602(10) 0.0170(2) Uani 1 1 d . . . . .
C29 C 0.68223(12) 0.84270(10) 0.28182(11) 0.0196(3) Uani 1 1 d . . . . .
C30 C 0.75540(12) 0.84443(10) 0.36836(11) 0.0212(3) Uani 1 1 d . . . . .
C31 C 0.69262(12) 0.80218(10) 0.42594(10) 0.0199(3) Uani 1 1 d . . . . .
C32 C 0.55792(12) 0.75901(10) 0.39622(10) 0.0173(2) Uani 1 1 d . . . . .
C33 C 0.31018(11) 0.59662(10) 0.14928(10) 0.0158(2) Uani 1 1 d . . . . .
C34 C 0.26431(12) 0.58248(10) 0.04884(10) 0.0175(2) Uani 1 1 d . . . . .
C35 C 0.27421(13) 0.50323(11) -0.03792(10) 0.0204(3) Uani 1 1 d . . . . .
C36 C 0.33609(13) 0.43454(10) -0.02728(10) 0.0206(3) Uani 1 1 d . . . . .
C37 C 0.38458(12) 0.44512(10) 0.07075(11) 0.0198(3) Uani 1 1 d . . . . .
C38 C 0.36960(12) 0.52347(10) 0.15457(10) 0.0167(2) Uani 1 1 d . . . . .
B1 B 0.24857(12) 0.63087(11) 0.40531(11) 0.0143(3) Uani 1 1 d . . . . .
B2 B 0.31982(13) 0.69548(11) 0.26126(11) 0.0150(3) Uani 1 1 d . . . . .
C39 C 0.6519(2) 0.88414(15) -0.01319(14) 0.0470(5) Uani 1 1 d . . . . .
H39 H 0.612011 0.823585 -0.004392 0.056 Uiso 1 1 calc R U . . .
C40 C 0.57968(19) 0.92172(18) -0.06656(16) 0.0501(5) Uani 1 1 d . . . . .
H40 H 0.490619 0.885648 -0.095048 0.060 Uiso 1 1 calc R U . . .
C41 C 0.6381(2) 1.01201(19) -0.07803(17) 0.0545(5) Uani 1 1 d . . . . .
H41 H 0.588499 1.036386 -0.114814 0.065 Uiso 1 1 calc R U . . .
C42 C 0.7677(2) 1.06613(18) -0.03620(15) 0.0515(5) Uani 1 1 d . . . . .
H42 H 0.806035 1.128844 -0.042157 0.062 Uiso 1 1 calc R U . . .
C43 C 0.84244(19) 1.02849(18) 0.01489(15) 0.0522(5) Uani 1 1 d . . . . .
H43 H 0.931766 1.064092 0.041142 0.063 Uiso 1 1 calc R U . . .
C44 C 0.7850(2) 0.93760(18) 0.02738(14) 0.0524(5) Uani 1 1 d . . . . .
H44 H 0.835250 0.912490 0.062776 0.063 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
F1 C22 1.3506(14) . ?
F2 C23 1.3407(15) . ?
F3 C24 1.3411(14) . ?
F4 C25 1.3461(15) . ?
F5 C26 1.3535(15) . ?
F6 C28 1.3545(15) . ?
F7 C29 1.3436(15) . ?
F8 C30 1.3393(15) . ?
F9 C31 1.3472(15) . ?
F10 C32 1.3572(15) . ?
F11 C34 1.3543(14) . ?
F12 C35 1.3429(15) . ?
F13 C36 1.3375(15) . ?
F14 C37 1.3447(15) . ?
F15 C38 1.3549(14) . ?
O1 B1 1.3158(17) . ?
O1 B2 1.4778(16) . ?
N1 C2 1.4292(16) . ?
N1 C8 1.3696(16) . ?
N1 B1 1.5100(16) . ?
N2 C8 1.3329(16) . ?
N2 C9 1.4615(17) . ?
N2 C10 1.4661(16) . ?
N3 C8 1.3398(16) . ?
N3 C11 1.4640(17) . ?
N3 C12 1.4648(17) . ?
C1 C3 1.5300(16) . ?
C1 C16 1.5512(17) . ?
C1 C20 1.5801(16) . ?
C1 B1 1.6220(18) . ?
C2 C3 1.4059(17) . ?
C2 C7 1.3911(17) . ?
C3 C4 1.3920(18) . ?
C4 H4 0.9300 . ?
C4 C5 1.3949(18) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.3919(19) . ?
C7 H7 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.5357(19) . ?
C13 C20 1.5379(18) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.5435(19) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.5439(18) . ?
C16 H16 0.9800 . ?
C16 C18 1.5346(17) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.5362(17) . ?
C17 C19 1.5356(18) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.5371(17) . ?
C20 H20 0.9800 . ?
C21 C22 1.3886(17) . ?
C21 C26 1.3928(18) . ?
C21 B2 1.6604(17) . ?
C22 C23 1.3860(17) . ?
C23 C24 1.3769(19) . ?
C24 C25 1.378(2) . ?
C25 C26 1.3855(18) . ?
C27 C28 1.3957(18) . ?
C27 C32 1.3862(18) . ?
C27 B2 1.6620(18) . ?
C28 C29 1.3766(18) . ?
C29 C30 1.379(2) . ?
C30 C31 1.379(2) . ?
C31 C32 1.3896(18) . ?
C33 C34 1.3894(18) . ?
C33 C38 1.3954(17) . ?
C33 B2 1.6694(18) . ?
C34 C35 1.3839(19) . ?
C35 C36 1.3791(19) . ?
C36 C37 1.3807(19) . ?
C37 C38 1.3771(18) . ?
C39 H39 0.9300 . ?
C39 C40 1.375(3) . ?
C39 C44 1.387(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.370(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.357(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.372(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.383(3) . ?
C44 H44 0.9300 . ?

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 O1 B2 156.53(11) . . ?
C2 N1 B1 109.19(10) . . ?
C8 N1 C2 123.42(10) . . ?
C8 N1 B1 127.21(10) . . ?
C8 N2 C9 123.33(11) . . ?
C8 N2 C10 122.28(11) . . ?
C9 N2 C10 114.15(10) . . ?
C8 N3 C11 122.13(11) . . ?
C8 N3 C12 123.00(11) . . ?
C11 N3 C12 114.83(11) . . ?
C3 C1 C16 117.47(10) . . ?
C3 C1 C20 107.27(10) . . ?
C3 C1 B1 100.36(9) . . ?
C16 C1 C20 106.00(9) . . ?
C16 C1 B1 119.08(10) . . ?
C20 C1 B1 105.69(9) . . ?
C3 C2 N1 110.31(10) . . ?
C7 C2 N1 127.58(11) . . ?
C7 C2 C3 122.08(12) . . ?
C2 C3 C1 111.64(11) . . ?
C4 C3 C1 130.75(11) . . ?
C4 C3 C2 117.38(11) . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.08(12) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.22(12) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.27(12) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 118.80(12) . . ?
C2 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
N2 C8 N1 118.32(11) . . ?
N2 C8 N3 120.49(11) . . ?
N3 C8 N1 121.18(11) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
C14 C13 C20 115.35(11) . . ?
C20 C13 H13A 108.4 . . ?
C20 C13 H13B 108.4 . . ?
C13 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
C13 C14 C15 114.56(11) . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C14 C15 H15A 108.3 . . ?
C14 C15 H15B 108.3 . . ?
C14 C15 C16 115.97(11) . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
C1 C16 H16 107.8 . . ?
C15 C16 C1 113.58(10) . . ?
C15 C16 H16 107.8 . . ?
C18 C16 C1 108.86(10) . . ?
C18 C16 C15 110.87(10) . . ?
C18 C16 H16 107.8 . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C19 C17 H17A 109.0 . . ?
C19 C17 H17B 109.0 . . ?
C19 C17 C18 112.83(10) . . ?
C16 C18 C17 113.80(10) . . ?
C16 C18 H18A 108.8 . . ?
C16 C18 H18B 108.8 . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C17 C19 H19A 108.8 . . ?
C17 C19 H19B 108.8 . . ?
C17 C19 C20 113.91(10) . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C1 C20 H20 107.5 . . ?
C13 C20 C1 110.59(10) . . ?
C13 C20 H20 107.5 . . ?
C19 C20 C1 109.94(10) . . ?
C19 C20 C13 113.44(10) . . ?
C19 C20 H20 107.5 . . ?
C22 C21 C26 112.96(11) . . ?
C22 C21 B2 126.64(11) . . ?
C26 C21 B2 120.28(11) . . ?
F1 C22 C21 121.32(11) . . ?
F1 C22 C23 114.03(11) . . ?
C23 C22 C21 124.63(12) . . ?
F2 C23 C22 120.36(12) . . ?
F2 C23 C24 120.06(11) . . ?
C24 C23 C22 119.58(12) . . ?
F3 C24 C23 120.35(12) . . ?
F3 C24 C25 120.91(12) . . ?
C23 C24 C25 118.73(12) . . ?
F4 C25 C24 119.74(11) . . ?
F4 C25 C26 120.70(12) . . ?
C24 C25 C26 119.55(12) . . ?
F5 C26 C21 119.53(11) . . ?
F5 C26 C25 115.92(11) . . ?
C25 C26 C21 124.55(12) . . ?
C28 C27 B2 118.39(11) . . ?
C32 C27 C28 113.50(11) . . ?
C32 C27 B2 127.55(11) . . ?
F6 C28 C27 119.21(11) . . ?
F6 C28 C29 116.10(11) . . ?
C29 C28 C27 124.68(12) . . ?
F7 C29 C28 120.89(12) . . ?
F7 C29 C30 119.75(11) . . ?
C28 C29 C30 119.35(12) . . ?
F8 C30 C29 120.38(12) . . ?
F8 C30 C31 120.79(12) . . ?
C29 C30 C31 118.82(12) . . ?
F9 C31 C30 119.52(11) . . ?
F9 C31 C32 120.60(12) . . ?
C30 C31 C32 119.86(12) . . ?
F10 C32 C27 121.26(11) . . ?
F10 C32 C31 114.93(11) . . ?
C27 C32 C31 123.77(12) . . ?
C34 C33 C38 113.17(11) . . ?
C34 C33 B2 129.25(11) . . ?
C38 C33 B2 117.10(11) . . ?
F11 C34 C33 121.29(11) . . ?
F11 C34 C35 114.75(11) . . ?
C35 C34 C33 123.94(12) . . ?
F12 C35 C34 120.87(12) . . ?
F12 C35 C36 119.09(12) . . ?
C36 C35 C34 120.03(12) . . ?
F13 C36 C35 120.56(12) . . ?
F13 C36 C37 120.75(12) . . ?
C35 C36 C37 118.70(12) . . ?
F14 C37 C36 119.88(12) . . ?
F14 C37 C38 120.93(12) . . ?
C38 C37 C36 119.19(12) . . ?
F15 C38 C33 119.75(11) . . ?
F15 C38 C37 115.30(11) . . ?
C37 C38 C33 124.94(12) . . ?
O1 B1 N1 119.08(11) . . ?
O1 B1 C1 136.54(11) . . ?
N1 B1 C1 104.29(10) . . ?
O1 B2 C21 108.44(10) . . ?
O1 B2 C27 113.32(10) . . ?
O1 B2 C33 108.09(10) . . ?
C21 B2 C27 112.48(10) . . ?
C21 B2 C33 113.12(10) . . ?
C27 B2 C33 101.27(9) . . ?
C40 C39 H39 120.4 . . ?
C40 C39 C44 119.22(19) . . ?
C44 C39 H39 120.4 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.40(19) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(2) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.1(2) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.03(18) . . ?
C44 C43 H43 120.0 . . ?
C39 C44 H44 120.2 . . ?
C43 C44 C39 119.63(19) . . ?
C43 C44 H44 120.2 . . ?

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
F1 C22 C23 F2 2.04(18) . . . . ?
F1 C22 C23 C24 -178.09(12) . . . . ?
F2 C23 C24 F3 0.4(2) . . . . ?
F2 C23 C24 C25 179.34(12) . . . . ?
F3 C24 C25 F4 0.8(2) . . . . ?
F3 C24 C25 C26 179.66(12) . . . . ?
F4 C25 C26 F5 -0.87(19) . . . . ?
F4 C25 C26 C21 178.29(12) . . . . ?
F6 C28 C29 F7 -0.84(17) . . . . ?
F6 C28 C29 C30 -179.69(11) . . . . ?
F7 C29 C30 F8 1.21(18) . . . . ?
F7 C29 C30 C31 -177.97(11) . . . . ?
F8 C30 C31 F9 -0.87(19) . . . . ?
F8 C30 C31 C32 -179.23(11) . . . . ?
F9 C31 C32 F10 -1.66(17) . . . . ?
F9 C31 C32 C27 -179.50(11) . . . . ?
F11 C34 C35 F12 -2.44(17) . . . . ?
F11 C34 C35 C36 176.35(11) . . . . ?
F12 C35 C36 F13 0.83(18) . . . . ?
F12 C35 C36 C37 -179.69(11) . . . . ?
F13 C36 C37 F14 -0.27(19) . . . . ?
F13 C36 C37 C38 179.58(11) . . . . ?
F14 C37 C38 F15 0.17(17) . . . . ?
F14 C37 C38 C33 178.53(11) . . . . ?
N1 C2 C3 C1 7.29(14) . . . . ?
N1 C2 C3 C4 -177.62(10) . . . . ?
N1 C2 C7 C6 178.48(11) . . . . ?
C1 C3 C4 C5 172.69(12) . . . . ?
C1 C16 C18 C17 58.05(13) . . . . ?
C2 N1 C8 N2 135.07(12) . . . . ?
C2 N1 C8 N3 -43.89(17) . . . . ?
C2 N1 B1 O1 165.65(10) . . . . ?
C2 N1 B1 C1 -17.22(12) . . . . ?
C2 C3 C4 C5 -1.29(18) . . . . ?
C3 C1 C16 C15 -60.80(14) . . . . ?
C3 C1 C16 C18 175.16(10) . . . . ?
C3 C1 C20 C13 63.71(13) . . . . ?
C3 C1 C20 C19 -170.25(10) . . . . ?
C3 C1 B1 O1 -163.87(14) . . . . ?
C3 C1 B1 N1 19.77(11) . . . . ?
C3 C2 C7 C6 -3.84(18) . . . . ?
C3 C4 C5 C6 -2.19(19) . . . . ?
C4 C5 C6 C7 2.75(19) . . . . ?
C5 C6 C7 C2 0.21(19) . . . . ?
C7 C2 C3 C1 -170.75(11) . . . . ?
C7 C2 C3 C4 4.35(18) . . . . ?
C8 N1 C2 C3 -177.50(11) . . . . ?
C8 N1 C2 C7 0.40(19) . . . . ?
C8 N1 B1 O1 -9.60(18) . . . . ?
C8 N1 B1 C1 167.53(11) . . . . ?
C9 N2 C8 N1 150.15(12) . . . . ?
C9 N2 C8 N3 -30.88(18) . . . . ?
C10 N2 C8 N1 -23.81(17) . . . . ?
C10 N2 C8 N3 155.15(12) . . . . ?
C11 N3 C8 N1 -30.93(18) . . . . ?
C11 N3 C8 N2 150.14(12) . . . . ?
C12 N3 C8 N1 146.61(12) . . . . ?
C12 N3 C8 N2 -32.32(18) . . . . ?
C13 C14 C15 C16 33.56(17) . . . . ?
C14 C13 C20 C1 54.19(14) . . . . ?
C14 C13 C20 C19 -69.86(14) . . . . ?
C14 C15 C16 C1 -46.14(15) . . . . ?
C14 C15 C16 C18 76.79(14) . . . . ?
C15 C16 C18 C17 -67.58(14) . . . . ?
C16 C1 C3 C2 -147.62(11) . . . . ?
C16 C1 C3 C4 38.14(18) . . . . ?
C16 C1 C20 C13 -62.56(12) . . . . ?
C16 C1 C20 C19 63.48(12) . . . . ?
C16 C1 B1 O1 -34.2(2) . . . . ?
C16 C1 B1 N1 149.43(10) . . . . ?
C17 C19 C20 C1 -53.89(14) . . . . ?
C17 C19 C20 C13 70.51(14) . . . . ?
C18 C17 C19 C20 44.26(15) . . . . ?
C19 C17 C18 C16 -46.29(15) . . . . ?
C20 C1 C3 C2 93.24(12) . . . . ?
C20 C1 C3 C4 -81.01(16) . . . . ?
C20 C1 C16 C15 59.02(13) . . . . ?
C20 C1 C16 C18 -65.02(12) . . . . ?
C20 C1 B1 O1 84.73(17) . . . . ?
C20 C1 B1 N1 -91.63(10) . . . . ?
C20 C13 C14 C15 -38.27(17) . . . . ?
C21 C22 C23 F2 -179.64(12) . . . . ?
C21 C22 C23 C24 0.2(2) . . . . ?
C22 C21 C26 F5 179.37(11) . . . . ?
C22 C21 C26 C25 0.25(19) . . . . ?
C22 C21 B2 O1 115.20(13) . . . . ?
C22 C21 B2 C27 -10.92(17) . . . . ?
C22 C21 B2 C33 -124.91(13) . . . . ?
C22 C23 C24 F3 -179.51(12) . . . . ?
C22 C23 C24 C25 -0.5(2) . . . . ?
C23 C24 C25 F4 -178.18(12) . . . . ?
C23 C24 C25 C26 0.7(2) . . . . ?
C24 C25 C26 F5 -179.72(12) . . . . ?
C24 C25 C26 C21 -0.6(2) . . . . ?
C26 C21 C22 F1 178.13(11) . . . . ?
C26 C21 C22 C23 -0.08(19) . . . . ?
C26 C21 B2 O1 -60.43(15) . . . . ?
C26 C21 B2 C27 173.45(11) . . . . ?
C26 C21 B2 C33 59.46(15) . . . . ?
C27 C28 C29 F7 178.20(11) . . . . ?
C27 C28 C29 C30 -0.7(2) . . . . ?
C28 C27 C32 F10 -176.35(10) . . . . ?
C28 C27 C32 C31 1.35(18) . . . . ?
C28 C27 B2 O1 175.67(10) . . . . ?
C28 C27 B2 C21 -60.89(14) . . . . ?
C28 C27 B2 C33 60.16(13) . . . . ?
C28 C29 C30 F8 -179.92(11) . . . . ?
C28 C29 C30 C31 0.90(19) . . . . ?
C29 C30 C31 F9 178.31(11) . . . . ?
C29 C30 C31 C32 -0.05(19) . . . . ?
C30 C31 C32 F10 176.68(11) . . . . ?
C30 C31 C32 C27 -1.15(19) . . . . ?
C32 C27 C28 F6 178.56(10) . . . . ?
C32 C27 C28 C29 -0.45(18) . . . . ?
C32 C27 B2 O1 4.93(17) . . . . ?
C32 C27 B2 C21 128.37(13) . . . . ?
C32 C27 B2 C33 -110.58(13) . . . . ?
C33 C34 C35 F12 179.12(11) . . . . ?
C33 C34 C35 C36 -2.1(2) . . . . ?
C34 C33 C38 F15 179.10(10) . . . . ?
C34 C33 C38 C37 0.81(18) . . . . ?
C34 C33 B2 O1 128.99(13) . . . . ?
C34 C33 B2 C21 8.90(18) . . . . ?
C34 C33 B2 C27 -111.70(13) . . . . ?
C34 C35 C36 F13 -177.98(11) . . . . ?
C34 C35 C36 C37 1.50(19) . . . . ?
C35 C36 C37 F14 -179.75(12) . . . . ?
C35 C36 C37 C38 0.10(19) . . . . ?
C36 C37 C38 F15 -179.68(11) . . . . ?
C36 C37 C38 C33 -1.3(2) . . . . ?
C38 C33 C34 F11 -177.43(11) . . . . ?
C38 C33 C34 C35 0.91(18) . . . . ?
C38 C33 B2 O1 -59.60(14) . . . . ?
C38 C33 B2 C21 -179.69(10) . . . . ?
C38 C33 B2 C27 59.71(13) . . . . ?
B1 O1 B2 C21 -104.2(3) . . . . ?
B1 O1 B2 C27 21.4(3) . . . . ?
B1 O1 B2 C33 132.8(2) . . . . ?
B1 N1 C2 C3 7.03(13) . . . . ?
B1 N1 C2 C7 -175.07(12) . . . . ?
B1 N1 C8 N2 -50.31(17) . . . . ?
B1 N1 C8 N3 130.74(13) . . . . ?
B1 C1 C3 C2 -16.93(12) . . . . ?
B1 C1 C3 C4 168.82(13) . . . . ?
B1 C1 C16 C15 177.80(10) . . . . ?
B1 C1 C16 C18 53.76(13) . . . . ?
B1 C1 C20 C13 170.15(10) . . . . ?
B1 C1 C20 C19 -63.81(12) . . . . ?
B2 O1 B1 N1 -124.6(2) . . . . ?
B2 O1 B1 C1 59.4(3) . . . . ?
B2 C21 C22 F1 2.23(19) . . . . ?
B2 C21 C22 C23 -175.98(12) . . . . ?
B2 C21 C26 F5 -4.43(18) . . . . ?
B2 C21 C26 C25 176.44(12) . . . . ?
B2 C27 C28 F6 6.56(16) . . . . ?
B2 C27 C28 C29 -172.46(11) . . . . ?
B2 C27 C32 F10 -5.23(19) . . . . ?
B2 C27 C32 C31 172.48(12) . . . . ?
B2 C33 C34 F11 -5.75(19) . . . . ?
B2 C33 C34 C35 172.59(12) . . . . ?
B2 C33 C38 F15 6.33(16) . . . . ?
B2 C33 C38 C37 -171.96(12) . . . . ?
C39 C40 C41 C42 -0.6(4) . . . . ?
C40 C39 C44 C43 1.0(3) . . . . ?
C40 C41 C42 C43 2.4(3) . . . . ?
C41 C42 C43 C44 -2.5(3) . . . . ?
C42 C43 C44 C39 0.8(3) . . . . ?
C44 C39 C40 C41 -1.1(3) . . . . ?

_olex2_date_sample_data_collection 2020-12-01
_olex2_date_sample_submission    2020-12-01
_olex2_exptl_crystal_mounting_method 'MiTeGen 50 um MicroLoop'
_olex2_submission_original_sample_id kre20_38
_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 1.431
_oxdiff_exptl_absorpt_empirical_full_min 0.745
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2091789'
loop_
_audit_author_name
_audit_author_address
'Daniel Unruh'
;Texas Tech University
United States of America
;
_audit_update_record             
;
2021-06-23 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT911_8                   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report
RESPONSE: These reflections were omitted during the absorption correction.
;
# end Validation Reply Form

_audit_creation_date             2021-04-28
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H30 B2 F15 N3 O4'
_chemical_formula_sum            'C38 H30 B2 F15 N3 O4'
_chemical_formula_weight         899.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C78  H60  B4  F30  N6  O6  '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.30660(10)
_cell_length_b                   10.5767(2)
_cell_length_c                   17.8236(2)
_cell_angle_alpha                102.5980(10)
_cell_angle_beta                 95.5420(10)
_cell_angle_gamma                99.7630(10)
_cell_volume                     1850.60(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23911
_cell_measurement_temperature    99.97(17)
_cell_measurement_theta_max      77.2830
_cell_measurement_theta_min      2.5520
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.810
_exptl_absorpt_coefficient_mu    1.375
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (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            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 6 -3 0.0768
-4 -1 -7 0.0195
2 -7 0 0.0611
6 -1 -7 0.0629
-3 6 -6 0.0787
7 0 0 0.0687
-1 7 -4 0.0870
0 -7 3 0.0599
4 0 8 0.0535
-2 1 11 0.0376
0 -2 12 0.0414

_exptl_crystal_recrystallization_method 'Slow evaporation from benzene'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.088
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
-3.9982 5.9971 -2.9979 0.0207 -0.0089 0.9944
-3.9998 -0.9999 -6.9902 -0.9467 0.0345 0.2832
1.9984 -6.9968 0.0026 -0.5128 -0.0184 -0.9146
5.9951 -1.0007 -6.9955 0.0445 0.9386 -0.4536
-2.9995 5.9967 -5.9954 -0.0724 0.2635 0.9627
6.9964 -0.0005 -0.0037 0.6939 0.6329 -0.5157
-0.9999 6.9963 -3.9990 0.3556 0.3514 0.8970
0.0002 -6.9963 3.0006 -0.5188 -0.3812 -0.8093
4.0000 0.0005 7.9897 0.9092 -0.1236 -0.4068
-1.9961 1.0008 10.9893 0.6083 -0.8196 0.1028
0.0029 -1.9979 11.9887 0.5659 -0.7848 -0.3873

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36622
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.526
_diffrn_reflns_theta_min         2.565
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(17)
_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 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  28.00   0.50    0.14    --  -47.95  19.00 -30.00  104
  2  ω    -41.00  25.00   0.50    0.14    --  -47.95  38.00-150.00  132
  3  ω    -26.00  28.00   0.50    0.14    --   47.95 -19.00   0.00  108
  4  ω     28.00  91.00   0.50    0.14    --   47.95-116.00 -87.00  126
  5  ω     35.00 109.00   0.50    0.56    --  107.75-116.00 -87.00  148
  6  ω     81.00 106.00   0.50    0.56    --  107.75 -94.00-180.00   50
  7  ω     36.00  65.00   0.50    0.56    --  107.75 -94.00-180.00   58
  8  ω     35.00  73.00   0.50    0.56    --  107.75 -61.00-120.00   76
  9  ω     35.00  73.00   0.50    0.56    --  107.75 -61.00 -90.00   76
 10  ω     35.00  73.00   0.50    0.56    --  107.75 -61.00 -30.00   76
 11  ω     35.00  73.00   0.50    0.56    --  107.75 -61.00   0.00   76
 12  ω     35.00  73.00   0.50    0.56    --  107.75 -61.00  60.00   76
 13  ω     74.00 100.00   0.50    0.56    --  107.75 -94.00  90.00   52
 14  ω     70.00 107.00   0.50    0.56    --  107.75-106.00 124.39   74
 15  ω     55.00 139.00   0.50    0.56    --  107.75-165.00 125.00  168
 16  ω     55.00 122.00   0.50    0.14    --   47.95-165.00 125.00  134
 17  ω     43.00 124.00   0.50    0.56    --  107.75-141.00  43.84  162
 18  ω     35.00  73.00   0.50    0.56    --  107.75 -61.00  90.00   76
 19  ω     37.00  63.00   0.50    0.56    --  107.75-106.00 124.39   52
 20  ω     37.00  68.00   0.50    0.56    --  107.75 -61.00 120.00   62
 21  ω     94.00 178.00   0.50    0.56    --  107.75  15.00   0.00  168
 22  ω    101.00 178.00   0.50    0.56    --  107.75 116.00   0.00  154
 23  ω     95.00 178.00   0.50    0.56    --  107.75  30.00-120.00  166
 24  ω     95.00 178.00   0.50    0.56    --  107.75 125.00 -60.00  166
 25  ω     95.00 178.00   0.50    0.56    --  107.75  45.00  90.00  166
 26  ω     98.00 177.00   0.50    0.56    --  107.75  30.00  30.00  158
 27  ω    103.00 170.00   0.50    0.56    --  107.75  30.00 120.00  134
 28  ω     69.00 119.00   0.50    0.14    --   47.95 165.00 147.00  100
 29  ω     69.00 155.00   0.50    0.56    --  107.75 165.00 147.00  172
 30  ω     37.00  73.00   0.50    0.56    --  107.75 -61.00 -60.00   72
 31  ω     35.00 112.00   0.50    0.56    --  107.75-125.00 -30.00  154
 32  ω     35.00 112.00   0.50    0.56    --  107.75-125.00-180.00  154
 33  ω     35.00 102.00   0.50    0.56    --  107.75 -94.00-150.00  134
 34  ω    -41.00  25.00   0.50    0.14    --  -47.95  38.00  90.00  132
 35  ω    -49.00 -14.00   0.50    0.56    --  -86.25  45.00 120.00   70
 36  ω    -83.00  -6.00   0.50    0.14    --  -47.95 116.00   0.00  154
 37  ω    -83.00 -13.00   0.50    0.56    --  -86.25 116.00   0.00  140
 38  ω   -113.00 -33.00   0.50    0.56    --  -86.25 165.00 147.00  160
 39  ω   -113.00 -33.00   0.50    0.14    --  -47.95 165.00 147.00  160
 40  ω   -158.00 -73.00   0.50    0.56    --  -86.25 -45.00 -30.00  170
 41  ω   -120.00 -73.00   0.50    0.14    --  -47.95-125.00-120.00   94
 42  ω   -159.00 -79.00   0.50    0.56    --  -86.25-116.00 -87.00  160
 43  ω   -119.00 -47.00   0.50    0.14    --  -47.95-165.00 125.00  144
 44  ω   -120.00 -73.00   0.50    0.14    --  -47.95-125.00 120.00   94
 45  ω   -138.00 -47.00   0.50    0.56    --  -86.25-165.00 125.00  182
;
_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      0.0992195000
_diffrn_orient_matrix_UB_12      0.1016588000
_diffrn_orient_matrix_UB_13      0.0641218000
_diffrn_orient_matrix_UB_21      0.0904313000
_diffrn_orient_matrix_UB_22      0.0284350000
_diffrn_orient_matrix_UB_23      -0.0607466000
_diffrn_orient_matrix_UB_31      -0.0737123000
_diffrn_orient_matrix_UB_32      0.1096569000
_diffrn_orient_matrix_UB_33      -0.0140174000
_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'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6908
_reflns_number_total             7654
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.00105(15)
_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   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         7654
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.075
_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)+(0.0402P)²+0.6608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0902
_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:
 C13(H13), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,
 H19B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_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 0.53722(8) 0.75794(8) 0.20201(4) 0.02710(18) Uani 1 1 d . . . . .
F2 F 0.43470(9) 0.97925(9) 0.21559(6) 0.0380(2) Uani 1 1 d . . . . .
F3 F 0.33386(10) 1.07780(9) 0.34667(7) 0.0457(3) Uani 1 1 d . . . . .
F4 F 0.33991(10) 0.95214(10) 0.46584(6) 0.0439(2) Uani 1 1 d . . . . .
F5 F 0.44765(8) 0.73598(9) 0.45401(5) 0.03064(19) Uani 1 1 d . . . . .
F6 F 0.73797(8) 0.98313(7) 0.25910(5) 0.02831(18) Uani 1 1 d . . . . .
F7 F 0.93041(10) 1.09050(9) 0.18771(6) 0.0405(2) Uani 1 1 d . . . . .
F8 F 1.14901(9) 0.98101(9) 0.16633(6) 0.0405(2) Uani 1 1 d . . . . .
F9 F 1.17163(7) 0.76110(8) 0.21993(5) 0.02714(18) Uani 1 1 d . . . . .
F10 F 0.98265(7) 0.65261(7) 0.29028(4) 0.02313(16) Uani 1 1 d . . . . .
F11 F 0.72847(8) 0.80817(9) 0.47673(5) 0.0325(2) Uani 1 1 d . . . . .
F12 F 0.93579(10) 0.94671(10) 0.58357(6) 0.0487(3) Uani 1 1 d . . . . .
F13 F 1.16763(10) 0.85700(11) 0.59512(6) 0.0484(3) Uani 1 1 d . . . . .
F14 F 1.18976(8) 0.62624(10) 0.49751(6) 0.0367(2) Uani 1 1 d . . . . .
F15 F 0.98444(8) 0.48989(8) 0.38863(5) 0.02722(18) Uani 1 1 d . . . . .
O1 O 0.69593(8) 0.54450(8) 0.23664(5) 0.01863(18) Uani 1 1 d . . . . .
O2 O 0.55236(8) 0.63500(8) 0.32488(5) 0.02006(19) Uani 1 1 d . . . . .
O3 O 0.75703(9) 0.76823(8) 0.31665(5) 0.01964(18) Uani 1 1 d . . . . .
O4 O 0.75275(9) 0.57610(8) 0.37209(5) 0.02057(19) Uani 1 1 d . . . . .
N1 N 0.48494(10) 0.37724(10) 0.19814(6) 0.0179(2) Uani 1 1 d . . . . .
N2 N 0.31396(10) 0.40512(10) 0.27481(6) 0.0205(2) Uani 1 1 d . . . . .
N3 N 0.50734(10) 0.34770(10) 0.32392(6) 0.0192(2) Uani 1 1 d . . . . .
C1 C 0.63368(12) 0.38154(12) 0.09697(7) 0.0183(2) Uani 1 1 d . . . . .
C2 C 0.41378(13) 0.29709(12) 0.12547(7) 0.0199(2) Uani 1 1 d . . . . .
C3 C 0.49374(13) 0.29821(12) 0.06624(7) 0.0204(2) Uani 1 1 d . . . . .
C4 C 0.43835(14) 0.22114(13) -0.00771(8) 0.0264(3) Uani 1 1 d . . . . .
H4 H 0.488725 0.218258 -0.048402 0.032 Uiso 1 1 calc R U . . .
C5 C 0.30879(15) 0.14867(14) -0.02124(8) 0.0302(3) Uani 1 1 d . . . . .
H5 H 0.272807 0.099493 -0.071018 0.036 Uiso 1 1 calc R U . . .
C6 C 0.23324(15) 0.14933(14) 0.03885(9) 0.0294(3) Uani 1 1 d . . . . .
H6 H 0.147006 0.100143 0.029299 0.035 Uiso 1 1 calc R U . . .
C7 C 0.28545(13) 0.22308(13) 0.11341(8) 0.0248(3) Uani 1 1 d . . . . .
H7 H 0.235676 0.222881 0.154230 0.030 Uiso 1 1 calc R U . . .
C8 C 0.43455(12) 0.37788(11) 0.26714(7) 0.0179(2) Uani 1 1 d . . . . .
C9 C 0.25814(13) 0.48962(13) 0.23070(8) 0.0250(3) Uani 1 1 d . . . . .
H9A H 0.325715 0.530405 0.205242 0.037 Uiso 1 1 calc R U . . .
H9B H 0.226164 0.556742 0.265361 0.037 Uiso 1 1 calc R U . . .
H9C H 0.185928 0.437149 0.192567 0.037 Uiso 1 1 calc R U . . .
C10 C 0.22539(13) 0.34936(14) 0.32370(9) 0.0272(3) Uani 1 1 d . . . . .
H10A H 0.257431 0.276893 0.338382 0.041 Uiso 1 1 calc R U . . .
H10B H 0.137487 0.318487 0.295385 0.041 Uiso 1 1 calc R U . . .
H10C H 0.223075 0.416061 0.369441 0.041 Uiso 1 1 calc R U . . .
C11 C 0.49706(14) 0.39792(14) 0.40599(8) 0.0242(3) Uani 1 1 d . . . . .
H11A H 0.451965 0.471054 0.411522 0.036 Uiso 1 1 calc R U . . .
H11B H 0.584536 0.426567 0.435050 0.036 Uiso 1 1 calc R U . . .
H11C H 0.447933 0.329062 0.425225 0.036 Uiso 1 1 calc R U . . .
C12 C 0.61310(13) 0.27220(13) 0.30918(8) 0.0228(3) Uani 1 1 d . . . . .
H12A H 0.597164 0.221965 0.256234 0.034 Uiso 1 1 calc R U . . .
H12B H 0.613923 0.213330 0.343225 0.034 Uiso 1 1 calc R U . . .
H12C H 0.697383 0.331922 0.318438 0.034 Uiso 1 1 calc R U . . .
C13 C 0.73874(13) 0.28992(12) 0.09880(8) 0.0219(3) Uani 1 1 d . . . . .
H13 H 0.709033 0.227132 0.129674 0.026 Uiso 1 1 calc R U . . .
C14 C 0.74399(15) 0.20976(14) 0.01653(9) 0.0290(3) Uani 1 1 d . . . . .
H14A H 0.662933 0.143361 0.000126 0.035 Uiso 1 1 calc R U . . .
H14B H 0.817551 0.163730 0.018673 0.035 Uiso 1 1 calc R U . . .
C15 C 0.75999(16) 0.29018(15) -0.04555(9) 0.0329(3) Uani 1 1 d . . . . .
H15A H 0.854206 0.320222 -0.045830 0.040 Uiso 1 1 calc R U . . .
H15B H 0.724413 0.231611 -0.095918 0.040 Uiso 1 1 calc R U . . .
C16 C 0.69277(15) 0.41105(14) -0.03574(8) 0.0287(3) Uani 1 1 d . . . . .
H16A H 0.603186 0.383044 -0.063568 0.034 Uiso 1 1 calc R U . . .
H16B H 0.740846 0.474744 -0.059975 0.034 Uiso 1 1 calc R U . . .
C17 C 0.68499(13) 0.48084(12) 0.04865(7) 0.0207(3) Uani 1 1 d . . . . .
H17 H 0.621527 0.539850 0.047182 0.025 Uiso 1 1 calc R U . . .
C18 C 0.82045(13) 0.56629(12) 0.08814(7) 0.0211(3) Uani 1 1 d . . . . .
H18A H 0.851852 0.624465 0.055722 0.025 Uiso 1 1 calc R U . . .
H18B H 0.808692 0.621159 0.137269 0.025 Uiso 1 1 calc R U . . .
C19 C 0.92672(13) 0.48591(13) 0.10304(8) 0.0237(3) Uani 1 1 d . . . . .
H19A H 1.002414 0.543881 0.137368 0.028 Uiso 1 1 calc R U . . .
H19B H 0.956839 0.450429 0.054312 0.028 Uiso 1 1 calc R U . . .
C20 C 0.87475(13) 0.37185(13) 0.13948(8) 0.0230(3) Uani 1 1 d . . . . .
H20A H 0.867940 0.407693 0.193573 0.028 Uiso 1 1 calc R U . . .
H20B H 0.938684 0.314080 0.137853 0.028 Uiso 1 1 calc R U . . .
C21 C 0.50081(12) 0.74419(12) 0.32899(7) 0.0193(2) Uani 1 1 d . . . . .
C22 C 0.49273(12) 0.80786(13) 0.26865(8) 0.0216(3) Uani 1 1 d . . . . .
C23 C 0.43960(13) 0.91993(13) 0.27481(9) 0.0272(3) Uani 1 1 d . . . . .
C24 C 0.38834(14) 0.96943(13) 0.34127(10) 0.0305(3) Uani 1 1 d . . . . .
C25 C 0.39046(14) 0.90636(14) 0.40118(9) 0.0295(3) Uani 1 1 d . . . . .
C26 C 0.44631(13) 0.79522(13) 0.39466(8) 0.0236(3) Uani 1 1 d . . . . .
C27 C 0.85211(12) 0.81306(12) 0.27770(7) 0.0188(2) Uani 1 1 d . . . . .
C28 C 0.84402(13) 0.92609(12) 0.25001(8) 0.0226(3) Uani 1 1 d . . . . .
C29 C 0.94251(15) 0.98180(13) 0.21326(9) 0.0281(3) Uani 1 1 d . . . . .
C30 C 1.05337(14) 0.92735(14) 0.20224(9) 0.0278(3) Uani 1 1 d . . . . .
C31 C 1.06453(13) 0.81645(13) 0.22909(8) 0.0223(3) Uani 1 1 d . . . . .
C32 C 0.96591(12) 0.76142(12) 0.26616(7) 0.0195(2) Uani 1 1 d . . . . .
C33 C 0.85128(12) 0.64678(13) 0.42752(7) 0.0202(2) Uani 1 1 d . . . . .
C34 C 0.84213(13) 0.76313(14) 0.47972(8) 0.0251(3) Uani 1 1 d . . . . .
C35 C 0.94790(15) 0.83416(15) 0.53510(8) 0.0316(3) Uani 1 1 d . . . . .
C36 C 1.06561(15) 0.78904(16) 0.54111(9) 0.0324(3) Uani 1 1 d . . . . .
C37 C 1.07595(13) 0.67213(15) 0.49168(8) 0.0273(3) Uani 1 1 d . . . . .
C38 C 0.97061(13) 0.60288(13) 0.43642(8) 0.0223(3) Uani 1 1 d . . . . .
B1 B 0.61455(13) 0.44672(13) 0.18484(8) 0.0174(3) Uani 1 1 d . . . . .
B2 B 0.69154(13) 0.63124(13) 0.31087(8) 0.0179(3) 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 C22 1.3468(15) . ?
F2 C23 1.3415(17) . ?
F3 C24 1.3488(16) . ?
F4 C25 1.3387(17) . ?
F5 C26 1.3420(16) . ?
F6 C28 1.3417(15) . ?
F7 C29 1.3456(16) . ?
F8 C30 1.3394(16) . ?
F9 C31 1.3416(15) . ?
F10 C32 1.3447(14) . ?
F11 C34 1.3381(15) . ?
F12 C35 1.3422(17) . ?
F13 C36 1.3399(17) . ?
F14 C37 1.3467(16) . ?
F15 C38 1.3458(15) . ?
O1 B1 1.3286(17) . ?
O1 B2 1.4458(16) . ?
O2 C21 1.3417(15) . ?
O2 B2 1.4852(16) . ?
O3 C27 1.3357(15) . ?
O3 B2 1.4681(16) . ?
O4 C33 1.3389(16) . ?
O4 B2 1.4825(16) . ?
N1 C2 1.4356(16) . ?
N1 C8 1.3797(16) . ?
N1 B1 1.4781(17) . ?
N2 C8 1.3355(16) . ?
N2 C9 1.4634(16) . ?
N2 C10 1.4613(17) . ?
N3 C8 1.3283(16) . ?
N3 C11 1.4639(16) . ?
N3 C12 1.4676(16) . ?
C1 C3 1.5371(17) . ?
C1 C13 1.5734(17) . ?
C1 C17 1.5552(17) . ?
C1 B1 1.6129(18) . ?
C2 C3 1.4014(18) . ?
C2 C7 1.3888(18) . ?
C3 C4 1.3986(18) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.390(2) . ?
C7 H7 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.5364(19) . ?
C13 C20 1.5360(18) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.541(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.540(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.5404(18) . ?
C17 H17 0.9800 . ?
C17 C18 1.5383(17) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.5332(18) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.5342(18) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.3909(18) . ?
C21 C26 1.3896(18) . ?
C22 C23 1.3755(19) . ?
C23 C24 1.379(2) . ?
C24 C25 1.377(2) . ?
C25 C26 1.3819(19) . ?
C27 C28 1.4011(18) . ?
C27 C32 1.3897(18) . ?
C28 C29 1.379(2) . ?
C29 C30 1.376(2) . ?
C30 C31 1.378(2) . ?
C31 C32 1.3803(18) . ?
C33 C34 1.3949(19) . ?
C33 C38 1.3934(18) . ?
C34 C35 1.385(2) . ?
C35 C36 1.380(2) . ?
C36 C37 1.380(2) . ?
C37 C38 1.376(2) . ?

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 O1 B2 137.83(10) . . ?
C21 O2 B2 122.49(10) . . ?
C27 O3 B2 128.70(10) . . ?
C33 O4 B2 123.09(10) . . ?
C2 N1 B1 109.21(10) . . ?
C8 N1 C2 121.68(10) . . ?
C8 N1 B1 129.04(11) . . ?
C8 N2 C9 121.37(11) . . ?
C8 N2 C10 123.73(11) . . ?
C10 N2 C9 114.83(10) . . ?
C8 N3 C11 122.58(11) . . ?
C8 N3 C12 122.16(11) . . ?
C11 N3 C12 115.00(10) . . ?
C3 C1 C13 110.54(10) . . ?
C3 C1 C17 115.07(10) . . ?
C3 C1 B1 100.47(10) . . ?
C13 C1 B1 109.00(10) . . ?
C17 C1 C13 106.14(10) . . ?
C17 C1 B1 115.54(10) . . ?
C3 C2 N1 110.64(11) . . ?
C7 C2 N1 126.39(12) . . ?
C7 C2 C3 122.92(12) . . ?
C2 C3 C1 111.80(11) . . ?
C4 C3 C1 131.15(12) . . ?
C4 C3 C2 116.97(12) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.89(13) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.45(13) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.38(13) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 118.37(13) . . ?
C2 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
N2 C8 N1 119.93(11) . . ?
N3 C8 N1 118.34(11) . . ?
N3 C8 N2 121.71(11) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C13 H13 107.6 . . ?
C14 C13 C1 110.49(11) . . ?
C14 C13 H13 107.6 . . ?
C20 C13 C1 110.34(10) . . ?
C20 C13 H13 107.6 . . ?
C20 C13 C14 113.01(11) . . ?
C13 C14 H14A 108.4 . . ?
C13 C14 H14B 108.4 . . ?
C13 C14 C15 115.60(11) . . ?
H14A C14 H14B 107.4 . . ?
C15 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
C14 C15 H15A 108.3 . . ?
C14 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 C14 116.09(11) . . ?
C16 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
C15 C16 H16A 108.4 . . ?
C15 C16 H16B 108.4 . . ?
C15 C16 C17 115.49(12) . . ?
H16A C16 H16B 107.5 . . ?
C17 C16 H16A 108.4 . . ?
C17 C16 H16B 108.4 . . ?
C1 C17 H17 107.7 . . ?
C16 C17 C1 112.17(10) . . ?
C16 C17 H17 107.7 . . ?
C18 C17 C1 110.57(10) . . ?
C18 C17 C16 110.87(11) . . ?
C18 C17 H17 107.7 . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 C17 113.73(10) . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C18 C19 C20 112.33(11) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C13 C20 H20A 108.9 . . ?
C13 C20 H20B 108.9 . . ?
C19 C20 C13 113.57(11) . . ?
C19 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
O2 C21 C22 123.34(12) . . ?
O2 C21 C26 119.80(12) . . ?
C26 C21 C22 116.79(11) . . ?
F1 C22 C21 119.16(11) . . ?
F1 C22 C23 118.94(12) . . ?
C23 C22 C21 121.90(13) . . ?
F2 C23 C22 120.14(14) . . ?
F2 C23 C24 119.98(12) . . ?
C22 C23 C24 119.86(13) . . ?
F3 C24 C23 119.85(14) . . ?
F3 C24 C25 120.29(14) . . ?
C25 C24 C23 119.85(12) . . ?
F4 C25 C24 120.72(13) . . ?
F4 C25 C26 119.69(14) . . ?
C24 C25 C26 119.59(13) . . ?
F5 C26 C21 119.66(11) . . ?
F5 C26 C25 118.40(12) . . ?
C25 C26 C21 121.95(13) . . ?
O3 C27 C28 119.06(11) . . ?
O3 C27 C32 125.06(11) . . ?
C32 C27 C28 115.74(11) . . ?
F6 C28 C27 119.80(12) . . ?
F6 C28 C29 118.21(12) . . ?
C29 C28 C27 121.99(12) . . ?
F7 C29 C28 119.85(13) . . ?
F7 C29 C30 119.45(13) . . ?
C30 C29 C28 120.71(12) . . ?
F8 C30 C29 120.84(12) . . ?
F8 C30 C31 120.44(13) . . ?
C29 C30 C31 118.71(13) . . ?
F9 C31 C30 120.45(12) . . ?
F9 C31 C32 119.21(11) . . ?
C30 C31 C32 120.34(12) . . ?
F10 C32 C27 120.26(11) . . ?
F10 C32 C31 117.22(11) . . ?
C31 C32 C27 122.52(12) . . ?
O4 C33 C34 124.00(11) . . ?
O4 C33 C38 119.68(11) . . ?
C38 C33 C34 116.30(12) . . ?
F11 C34 C33 119.59(12) . . ?
F11 C34 C35 118.60(12) . . ?
C35 C34 C33 121.81(12) . . ?
F12 C35 C34 120.02(13) . . ?
F12 C35 C36 119.77(13) . . ?
C36 C35 C34 120.21(13) . . ?
F13 C36 C35 120.29(14) . . ?
F13 C36 C37 120.56(13) . . ?
C37 C36 C35 119.14(13) . . ?
F14 C37 C36 119.74(13) . . ?
F14 C37 C38 120.09(13) . . ?
C38 C37 C36 120.17(12) . . ?
F15 C38 C33 119.02(12) . . ?
F15 C38 C37 118.66(12) . . ?
C37 C38 C33 122.31(12) . . ?
O1 B1 N1 125.06(11) . . ?
O1 B1 C1 128.32(11) . . ?
N1 B1 C1 106.61(10) . . ?
O1 B2 O2 111.24(10) . . ?
O1 B2 O3 112.62(10) . . ?
O1 B2 O4 107.70(10) . . ?
O3 B2 O2 106.49(10) . . ?
O3 B2 O4 111.68(10) . . ?
O4 B2 O2 107.00(10) . . ?

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
F1 C22 C23 F2 -1.16(19) . . . . ?
F1 C22 C23 C24 177.25(12) . . . . ?
F2 C23 C24 F3 -0.3(2) . . . . ?
F2 C23 C24 C25 178.35(12) . . . . ?
F3 C24 C25 F4 -0.7(2) . . . . ?
F3 C24 C25 C26 179.82(13) . . . . ?
F4 C25 C26 F5 0.2(2) . . . . ?
F4 C25 C26 C21 -179.62(12) . . . . ?
F6 C28 C29 F7 0.0(2) . . . . ?
F6 C28 C29 C30 -179.89(12) . . . . ?
F7 C29 C30 F8 -0.1(2) . . . . ?
F7 C29 C30 C31 179.68(13) . . . . ?
F8 C30 C31 F9 0.3(2) . . . . ?
F8 C30 C31 C32 179.92(12) . . . . ?
F9 C31 C32 F10 -0.94(17) . . . . ?
F9 C31 C32 C27 -179.92(11) . . . . ?
F11 C34 C35 F12 -1.0(2) . . . . ?
F11 C34 C35 C36 178.45(14) . . . . ?
F12 C35 C36 F13 0.1(2) . . . . ?
F12 C35 C36 C37 179.02(14) . . . . ?
F13 C36 C37 F14 -0.3(2) . . . . ?
F13 C36 C37 C38 179.93(14) . . . . ?
F14 C37 C38 F15 -0.4(2) . . . . ?
F14 C37 C38 C33 -179.36(12) . . . . ?
O2 C21 C22 F1 0.70(18) . . . . ?
O2 C21 C22 C23 -179.82(12) . . . . ?
O2 C21 C26 F5 1.08(19) . . . . ?
O2 C21 C26 C25 -179.12(12) . . . . ?
O3 C27 C28 F6 -3.68(18) . . . . ?
O3 C27 C28 C29 176.27(12) . . . . ?
O3 C27 C32 F10 4.75(19) . . . . ?
O3 C27 C32 C31 -176.29(12) . . . . ?
O4 C33 C34 F11 1.4(2) . . . . ?
O4 C33 C34 C35 -178.68(13) . . . . ?
O4 C33 C38 F15 0.21(18) . . . . ?
O4 C33 C38 C37 179.16(12) . . . . ?
N1 C2 C3 C1 1.37(14) . . . . ?
N1 C2 C3 C4 178.32(11) . . . . ?
N1 C2 C7 C6 -178.92(12) . . . . ?
C1 C3 C4 C5 177.17(13) . . . . ?
C1 C13 C14 C15 50.50(16) . . . . ?
C1 C13 C20 C19 -56.04(14) . . . . ?
C1 C17 C18 C19 56.06(14) . . . . ?
C2 N1 C8 N2 -55.00(16) . . . . ?
C2 N1 C8 N3 123.32(12) . . . . ?
C2 N1 B1 O1 168.54(11) . . . . ?
C2 N1 B1 C1 -10.82(13) . . . . ?
C2 C3 C4 C5 0.93(19) . . . . ?
C3 C1 C13 C14 61.82(13) . . . . ?
C3 C1 C13 C20 -172.49(10) . . . . ?
C3 C1 C17 C16 -60.23(14) . . . . ?
C3 C1 C17 C18 175.45(10) . . . . ?
C3 C1 B1 O1 -168.58(12) . . . . ?
C3 C1 B1 N1 10.76(12) . . . . ?
C3 C2 C7 C6 -1.5(2) . . . . ?
C3 C4 C5 C6 -1.4(2) . . . . ?
C4 C5 C6 C7 0.4(2) . . . . ?
C5 C6 C7 C2 1.0(2) . . . . ?
C7 C2 C3 C1 -176.40(11) . . . . ?
C7 C2 C3 C4 0.54(19) . . . . ?
C8 N1 C2 C3 -170.99(11) . . . . ?
C8 N1 C2 C7 6.69(19) . . . . ?
C8 N1 B1 O1 -14.5(2) . . . . ?
C8 N1 B1 C1 166.17(11) . . . . ?
C9 N2 C8 N1 -28.16(17) . . . . ?
C9 N2 C8 N3 153.57(12) . . . . ?
C10 N2 C8 N1 148.68(12) . . . . ?
C10 N2 C8 N3 -29.59(19) . . . . ?
C11 N3 C8 N1 152.58(11) . . . . ?
C11 N3 C8 N2 -29.12(18) . . . . ?
C12 N3 C8 N1 -21.27(17) . . . . ?
C12 N3 C8 N2 157.02(11) . . . . ?
C13 C1 C3 C2 107.51(12) . . . . ?
C13 C1 C3 C4 -68.87(17) . . . . ?
C13 C1 C17 C16 62.36(13) . . . . ?
C13 C1 C17 C18 -61.96(13) . . . . ?
C13 C1 B1 O1 75.25(15) . . . . ?
C13 C1 B1 N1 -105.41(11) . . . . ?
C13 C14 C15 C16 -33.58(19) . . . . ?
C14 C13 C20 C19 68.22(14) . . . . ?
C14 C15 C16 C17 31.45(18) . . . . ?
C15 C16 C17 C1 -47.33(16) . . . . ?
C15 C16 C17 C18 76.82(14) . . . . ?
C16 C17 C18 C19 -69.00(14) . . . . ?
C17 C1 C3 C2 -132.28(11) . . . . ?
C17 C1 C3 C4 51.33(18) . . . . ?
C17 C1 C13 C14 -63.60(13) . . . . ?
C17 C1 C13 C20 62.10(13) . . . . ?
C17 C1 B1 O1 -44.12(17) . . . . ?
C17 C1 B1 N1 135.22(11) . . . . ?
C17 C18 C19 C20 -46.81(15) . . . . ?
C18 C19 C20 C13 47.01(15) . . . . ?
C20 C13 C14 C15 -73.67(16) . . . . ?
C21 O2 B2 O1 -113.77(12) . . . . ?
C21 O2 B2 O3 9.29(15) . . . . ?
C21 O2 B2 O4 128.85(11) . . . . ?
C21 C22 C23 F2 179.36(11) . . . . ?
C21 C22 C23 C24 -2.2(2) . . . . ?
C22 C21 C26 F5 178.16(11) . . . . ?
C22 C21 C26 C25 -2.03(19) . . . . ?
C22 C23 C24 F3 -178.68(12) . . . . ?
C22 C23 C24 C25 -0.1(2) . . . . ?
C23 C24 C25 F4 -179.30(13) . . . . ?
C23 C24 C25 C26 1.2(2) . . . . ?
C24 C25 C26 F5 179.70(12) . . . . ?
C24 C25 C26 C21 -0.1(2) . . . . ?
C26 C21 C22 F1 -176.27(11) . . . . ?
C26 C21 C22 C23 3.21(19) . . . . ?
C27 O3 B2 O1 -24.38(17) . . . . ?
C27 O3 B2 O2 -146.56(11) . . . . ?
C27 O3 B2 O4 96.96(14) . . . . ?
C27 C28 C29 F7 -179.93(12) . . . . ?
C27 C28 C29 C30 0.2(2) . . . . ?
C28 C27 C32 F10 -179.63(11) . . . . ?
C28 C27 C32 C31 -0.68(18) . . . . ?
C28 C29 C30 F8 179.78(13) . . . . ?
C28 C29 C30 C31 -0.4(2) . . . . ?
C29 C30 C31 F9 -179.51(12) . . . . ?
C29 C30 C31 C32 0.1(2) . . . . ?
C30 C31 C32 F10 179.44(12) . . . . ?
C30 C31 C32 C27 0.5(2) . . . . ?
C32 C27 C28 F6 -179.57(11) . . . . ?
C32 C27 C28 C29 0.38(19) . . . . ?
C33 O4 B2 O1 127.23(11) . . . . ?
C33 O4 B2 O2 -113.09(12) . . . . ?
C33 O4 B2 O3 3.07(16) . . . . ?
C33 C34 C35 F12 179.04(14) . . . . ?
C33 C34 C35 C36 -1.5(2) . . . . ?
C34 C33 C38 F15 178.83(11) . . . . ?
C34 C33 C38 C37 -2.2(2) . . . . ?
C34 C35 C36 F13 -179.39(15) . . . . ?
C34 C35 C36 C37 -0.4(2) . . . . ?
C35 C36 C37 F14 -179.26(14) . . . . ?
C35 C36 C37 C38 1.0(2) . . . . ?
C36 C37 C38 F15 179.36(13) . . . . ?
C36 C37 C38 C33 0.4(2) . . . . ?
C38 C33 C34 F11 -177.20(12) . . . . ?
C38 C33 C34 C35 2.8(2) . . . . ?
B1 O1 B2 O2 -18.3(2) . . . . ?
B1 O1 B2 O3 -137.80(13) . . . . ?
B1 O1 B2 O4 98.61(16) . . . . ?
B1 N1 C2 C3 6.26(14) . . . . ?
B1 N1 C2 C7 -176.06(12) . . . . ?
B1 N1 C8 N2 128.33(13) . . . . ?
B1 N1 C8 N3 -53.35(17) . . . . ?
B1 C1 C3 C2 -7.50(13) . . . . ?
B1 C1 C3 C4 176.11(13) . . . . ?
B1 C1 C13 C14 171.35(10) . . . . ?
B1 C1 C13 C20 -62.96(13) . . . . ?
B1 C1 C17 C16 -176.71(11) . . . . ?
B1 C1 C17 C18 58.97(14) . . . . ?
B2 O1 B1 N1 -12.1(2) . . . . ?
B2 O1 B1 C1 167.13(13) . . . . ?
B2 O2 C21 C22 59.35(17) . . . . ?
B2 O2 C21 C26 -123.77(13) . . . . ?
B2 O3 C27 C28 138.21(13) . . . . ?
B2 O3 C27 C32 -46.31(18) . . . . ?
B2 O4 C33 C34 58.27(18) . . . . ?
B2 O4 C33 C38 -123.23(13) . . . . ?

_olex2_exptl_crystal_mounting_method 'MiTeGen 100 micron loop'
_olex2_submission_original_sample_id kre20_27
_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 1.340
_oxdiff_exptl_absorpt_empirical_full_min 0.657
