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

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

data_xcalibur
_database_code_depnum_ccdc_archive 'CCDC 2205119'
loop_
_audit_author_name
_audit_author_address
'Masahiro Ikeshita'
;Nihon University
Japan
;
_audit_update_record             
;
2022-09-04 deposited with the CCDC.	2022-11-28 downloaded from the CCDC.
;
_audit_creation_date             2022-09-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H23 B F2 N2 O'
_chemical_formula_sum            'C19 H23 B F2 N2 O'
_chemical_formula_weight         344.20
_chemical_absolute_configuration ad
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   19.6617(11)
_cell_length_b                   6.5542(4)
_cell_length_c                   20.6217(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.086(5)
_cell_angle_gamma                90
_cell_volume                     2616.4(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    5732
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      30.43
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_exptl_crystal_preparation       CH2Cl2/EtOH
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            53335
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.501
_diffrn_reflns_theta_min         2.006
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku XtaLAB mini II'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.921
_reflns_number_gt                5384
_reflns_number_total             15069
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 1922 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.3(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         15069
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0672P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1626
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C7(H7), C22(H22), C45(H45)
1.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C18(H18A,H18B), C34(H34A,H34B), C36(H36A,H36B), C54(H54A,
 H54B), C55(H55A,H55B)
1.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C12(H12), C14(H14), C15(H15),
 C20(H20), C24(H24), C25(H25), C26(H26), C27(H27), C30(H30), C31(H31), C32(H32),
  C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C48(H48),
 C49(H49), C52(H52), C75(H75)
1.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C23(H23A,H23B,
 H23C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C46(H46A,H46B,H46C), C56(H56A,
 H56B,H56C), C57(H57A,H57B,H57C)
;
_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
F69 F -0.22286(9) -0.8442(4) -0.05489(9) 0.0396(5) Uani 1 1 d . . . . .
F70 F -0.31109(10) -0.7111(3) -0.12800(9) 0.0391(5) Uani 1 1 d . . . . .
F71 F -1.02262(10) -0.2120(3) -0.20575(9) 0.0363(5) Uani 1 1 d . . . . .
F72 F -1.11042(9) -0.3450(3) -0.27828(9) 0.0382(5) Uani 1 1 d . . . . .
F73 F -0.55662(10) -0.8435(4) -0.38799(10) 0.0424(6) Uani 1 1 d . . . . .
F74 F -0.64432(11) -0.7112(3) -0.46085(9) 0.0428(6) Uani 1 1 d . . . . .
O64 O -0.33343(11) -0.8317(4) -0.02866(11) 0.0302(6) Uani 1 1 d . . . . .
O65 O -0.66713(12) -0.8311(4) -0.36146(11) 0.0323(6) Uani 1 1 d . . . . .
O67 O -0.99963(10) -0.3316(3) -0.30435(10) 0.0246(5) Uani 1 1 d . . . . .
N58 N -0.47389(14) -1.0427(5) 0.12434(13) 0.0289(8) Uani 1 1 d . . . . .
N59 N -0.30666(13) -1.0744(5) -0.11318(13) 0.0236(7) Uani 1 1 d . . . . .
N60 N -0.80819(14) -1.0425(5) -0.20870(14) 0.0310(8) Uani 1 1 d . . . . .
N61 N -0.64010(14) -1.0744(5) -0.44686(13) 0.0260(7) Uani 1 1 d . . . . .
N62 N -0.86005(13) -0.5445(4) -0.45845(12) 0.0228(7) Uani 1 1 d . . . . .
N63 N -1.02664(12) -0.5749(4) -0.22017(12) 0.0180(6) Uani 1 1 d . . . . .
C1 C -0.38797(17) -1.1094(6) -0.25293(16) 0.0314(9) Uani 1 1 d . . . . .
H1 H -0.392300 -0.972714 -0.238885 0.038 Uiso 1 1 calc R U . . .
C2 C -0.33038(16) -1.2242(6) -0.22539(15) 0.0250(8) Uani 1 1 d . . . . .
C3 C -0.32465(18) -1.4221(5) -0.24581(16) 0.0291(9) Uani 1 1 d . . . . .
H3 H -0.285321 -1.500714 -0.227581 0.035 Uiso 1 1 calc R U . . .
C4 C -0.3758(2) -1.5085(6) -0.29286(16) 0.0362(10) Uani 1 1 d . . . . .
H4 H -0.371352 -1.645250 -0.306760 0.043 Uiso 1 1 calc R U . . .
C5 C -0.4331(2) -1.3951(7) -0.31934(17) 0.0411(11) Uani 1 1 d . . . . .
H5 H -0.468507 -1.456218 -0.350496 0.049 Uiso 1 1 calc R U . . .
C6 C -0.4397(2) -1.1937(7) -0.30125(17) 0.0404(10) Uani 1 1 d . . . . .
H6 H -0.478243 -1.114326 -0.320989 0.048 Uiso 1 1 calc R U . . .
C7 C -0.27658(16) -1.1219(6) -0.17317(15) 0.0248(8) Uani 1 1 d . . . . .
H7 H -0.263960 -0.989146 -0.191854 0.030 Uiso 1 1 calc R U . . .
C8 C -0.20994(15) -1.2429(6) -0.15294(15) 0.0325(9) Uani 1 1 d . . . . .
H8A H -0.178312 -1.166135 -0.119710 0.049 Uiso 1 1 calc R U . . .
H8B H -0.188180 -1.265810 -0.191593 0.049 Uiso 1 1 calc R U . . .
H8C H -0.220538 -1.374629 -0.134517 0.049 Uiso 1 1 calc R U . . .
C9 C -0.34157(15) -1.2129(6) -0.08795(15) 0.0239(8) Uani 1 1 d . . . . .
H9 H -0.346701 -1.343708 -0.108064 0.029 Uiso 1 1 calc R U . . .
C10 C -0.37199(16) -1.1774(5) -0.03226(15) 0.0219(8) Uani 1 1 d . . . . .
C11 C -0.36807(16) -0.9812(6) -0.00416(15) 0.0213(8) Uani 1 1 d . . . . .
C12 C -0.40069(15) -0.9366(5) 0.04867(15) 0.0234(8) Uani 1 1 d . . . . .
H12 H -0.396708 -0.804171 0.067658 0.028 Uiso 1 1 calc R U . . .
C13 C -0.43965(16) -1.0876(6) 0.07414(15) 0.0253(9) Uani 1 1 d . . . . .
C14 C -0.44269(16) -1.2866(6) 0.04656(15) 0.0280(9) Uani 1 1 d . . . . .
H14 H -0.467444 -1.391340 0.064220 0.034 Uiso 1 1 calc R U . . .
C15 C -0.40985(15) -1.3284(6) -0.00572(14) 0.0265(8) Uani 1 1 d . . . . .
H15 H -0.412845 -1.461612 -0.024157 0.032 Uiso 1 1 calc R U . . .
C16 C -0.51104(16) -1.2010(7) 0.15497(16) 0.0373(11) Uani 1 1 d . . . . .
H16A H -0.533037 -1.296582 0.120399 0.045 Uiso 1 1 calc R U . . .
H16B H -0.548211 -1.135454 0.174326 0.045 Uiso 1 1 calc R U . . .
C17 C -0.4651(2) -1.3202(7) 0.20789(19) 0.0534(12) Uani 1 1 d . . . . .
H17A H -0.424955 -1.371385 0.190652 0.080 Uiso 1 1 calc R U . . .
H17B H -0.490994 -1.435445 0.221636 0.080 Uiso 1 1 calc R U . . .
H17C H -0.449508 -1.231323 0.245794 0.080 Uiso 1 1 calc R U . . .
C18 C -0.46395(17) -0.8470(6) 0.15904(16) 0.0352(10) Uani 1 1 d . . . . .
H18A H -0.502278 -0.825307 0.183672 0.042 Uiso 1 1 calc R U . . .
H18B H -0.465524 -0.735607 0.126397 0.042 Uiso 1 1 calc R U . . .
C19 C -0.39529(18) -0.8375(7) 0.20694(17) 0.0479(11) Uani 1 1 d . . . . .
H19A H -0.357064 -0.847278 0.182323 0.072 Uiso 1 1 calc R U . . .
H19B H -0.392628 -0.951040 0.238193 0.072 Uiso 1 1 calc R U . . .
H19C H -0.392144 -0.707942 0.231026 0.072 Uiso 1 1 calc R U . . .
C20 C -0.72136(18) -1.1099(6) -0.58715(16) 0.0330(9) Uani 1 1 d . . . . .
H20 H -0.725669 -0.972445 -0.573840 0.040 Uiso 1 1 calc R U . . .
C21 C -0.66323(17) -1.2229(6) -0.55815(15) 0.0259(8) Uani 1 1 d . . . . .
C22 C -0.60958(18) -1.1217(6) -0.50617(16) 0.0298(9) Uani 1 1 d . . . . .
H22 H -0.596791 -0.989037 -0.524774 0.036 Uiso 1 1 calc R U . . .
C23 C -0.54330(16) -1.2440(6) -0.48642(16) 0.0374(10) Uani 1 1 d . . . . .
H23A H -0.511442 -1.168423 -0.453053 0.056 Uiso 1 1 calc R U . . .
H23B H -0.521691 -1.266343 -0.525201 0.056 Uiso 1 1 calc R U . . .
H23C H -0.554137 -1.375937 -0.468317 0.056 Uiso 1 1 calc R U . . .
C24 C -0.6588(2) -1.4252(6) -0.57888(16) 0.0336(9) Uani 1 1 d . . . . .
H24 H -0.620299 -1.506240 -0.560013 0.040 Uiso 1 1 calc R U . . .
C25 C -0.7092(2) -1.5082(6) -0.62615(17) 0.0384(11) Uani 1 1 d . . . . .
H25 H -0.704594 -1.644578 -0.640388 0.046 Uiso 1 1 calc R U . . .
C26 C -0.7665(2) -1.3954(7) -0.65307(18) 0.0419(11) Uani 1 1 d . . . . .
H26 H -0.802059 -1.455455 -0.684397 0.050 Uiso 1 1 calc R U . . .
C27 C -0.77187(19) -1.1914(6) -0.63387(16) 0.0381(10) Uani 1 1 d . . . . .
H27 H -0.810278 -1.110802 -0.653180 0.046 Uiso 1 1 calc R U . . .
C28 C -0.70092(18) -0.9792(6) -0.33785(17) 0.0260(9) Uani 1 1 d . . . . .
C29 C -0.70566(16) -1.1753(6) -0.36559(16) 0.0264(9) Uani 1 1 d . . . . .
C30 C -0.77594(16) -1.2850(6) -0.28687(16) 0.0298(9) Uani 1 1 d . . . . .
H30 H -0.801502 -1.388930 -0.269787 0.036 Uiso 1 1 calc R U . . .
C31 C -0.67431(16) -1.2131(6) -0.42075(16) 0.0273(8) Uani 1 1 d . . . . .
H31 H -0.678274 -1.345490 -0.439756 0.033 Uiso 1 1 calc R U . . .
C32 C -0.73437(16) -0.9383(6) -0.28466(16) 0.0294(9) Uani 1 1 d . . . . .
H32 H -0.730863 -0.805772 -0.265747 0.035 Uiso 1 1 calc R U . . .
C33 C -0.77261(17) -1.0866(7) -0.25876(17) 0.0302(9) Uani 1 1 d . . . . .
C34 C -0.79734(17) -0.8468(7) -0.17432(17) 0.0394(11) Uani 1 1 d . . . . .
H34A H -0.835286 -0.823968 -0.149307 0.047 Uiso 1 1 calc R U . . .
H34B H -0.799167 -0.736075 -0.207219 0.047 Uiso 1 1 calc R U . . .
C35 C -0.7291(2) -0.8363(7) -0.12750(18) 0.0514(11) Uani 1 1 d . . . . .
H35A H -0.691316 -0.861377 -0.151798 0.077 Uiso 1 1 calc R U . . .
H35B H -0.728128 -0.939972 -0.093104 0.077 Uiso 1 1 calc R U . . .
H35C H -0.723601 -0.700706 -0.107227 0.077 Uiso 1 1 calc R U . . .
C36 C -0.84416(19) -1.1989(7) -0.17780(18) 0.0439(12) Uani 1 1 d . . . . .
H36A H -0.866760 -1.293573 -0.212370 0.053 Uiso 1 1 calc R U . . .
H36B H -0.881016 -1.132710 -0.158144 0.053 Uiso 1 1 calc R U . . .
C37 C -0.7997(2) -1.3200(8) -0.12574(19) 0.0566(14) Uani 1 1 d . . . . .
H37A H -0.757937 -1.363630 -0.141763 0.085 Uiso 1 1 calc R U . . .
H37B H -0.825172 -1.440212 -0.114957 0.085 Uiso 1 1 calc R U . . .
H37C H -0.786732 -1.235745 -0.086241 0.085 Uiso 1 1 calc R U . . .
C38 C -0.74272(17) -1.3281(7) -0.33829(16) 0.0329(9) Uani 1 1 d . . . . .
H38 H -0.744616 -1.462465 -0.355825 0.040 Uiso 1 1 calc R U . . .
C39 C -0.89932(19) -0.8947(6) -0.01295(16) 0.0365(10) Uani 1 1 d . . . . .
H39 H -0.863849 -0.952578 0.018967 0.044 Uiso 1 1 calc R U . . .
C40 C -0.89492(17) -0.6940(7) -0.03312(16) 0.0361(10) Uani 1 1 d . . . . .
H40 H -0.856014 -0.613944 -0.014757 0.043 Uiso 1 1 calc R U . . .
C41 C -0.94627(17) -0.6088(6) -0.07954(15) 0.0279(8) Uani 1 1 d . . . . .
H41 H -0.942619 -0.470267 -0.092070 0.033 Uiso 1 1 calc R U . . .
C42 C -1.00303(17) -0.7228(5) -0.10801(15) 0.0240(8) Uani 1 1 d . . . . .
C43 C -1.00861(18) -0.9233(5) -0.08769(15) 0.0273(8) Uani 1 1 d . . . . .
H43 H -1.047770 -1.002545 -0.105893 0.033 Uiso 1 1 calc R U . . .
C44 C -0.9563(2) -1.0090(6) -0.04019(17) 0.0344(10) Uani 1 1 d . . . . .
H44 H -0.960247 -1.146490 -0.026717 0.041 Uiso 1 1 calc R U . . .
C45 C -1.05657(16) -0.6240(5) -0.16018(15) 0.0221(8) Uani 1 1 d . . . . .
H45 H -1.069599 -0.491465 -0.141661 0.027 Uiso 1 1 calc R U . . .
C46 C -1.12282(16) -0.7454(6) -0.18014(16) 0.0333(9) Uani 1 1 d . . . . .
H46A H -1.152036 -0.678063 -0.217392 0.050 Uiso 1 1 calc R U . . .
H46B H -1.147574 -0.752838 -0.142890 0.050 Uiso 1 1 calc R U . . .
H46C H -1.111539 -0.883584 -0.193010 0.050 Uiso 1 1 calc R U . . .
C47 C -0.89378(14) -0.5874(5) -0.40817(14) 0.0162(7) Uani 1 1 d . . . . .
C48 C -0.89060(15) -0.7875(5) -0.37911(14) 0.0216(8) Uani 1 1 d . . . . .
H48 H -0.865010 -0.892046 -0.395843 0.026 Uiso 1 1 calc R U . . .
C49 C -0.92380(14) -0.8291(5) -0.32788(14) 0.0204(7) Uani 1 1 d . . . . .
H49 H -0.921491 -0.963195 -0.310112 0.024 Uiso 1 1 calc R U . . .
C50 C -0.96135(14) -0.6788(5) -0.30066(14) 0.0155(7) Uani 1 1 d . . . . .
C51 C -0.96539(16) -0.4805(5) -0.32924(15) 0.0158(7) Uani 1 1 d . . . . .
C52 C -0.93324(15) -0.4372(5) -0.38170(14) 0.0184(7) Uani 1 1 d . . . . .
H52 H -0.937488 -0.304531 -0.400570 0.022 Uiso 1 1 calc R U . . .
C54 C -0.82183(15) -0.6993(6) -0.48766(15) 0.0280(8) Uani 1 1 d . . . . .
H54A H -0.799415 -0.793158 -0.452756 0.034 Uiso 1 1 calc R U . . .
H54B H -0.785046 -0.632583 -0.507275 0.034 Uiso 1 1 calc R U . . .
C55 C -0.86998(15) -0.3500(6) -0.49316(14) 0.0261(8) Uani 1 1 d . . . . .
H55A H -0.832062 -0.330301 -0.518424 0.031 Uiso 1 1 calc R U . . .
H55B H -0.867108 -0.238491 -0.460407 0.031 Uiso 1 1 calc R U . . .
C56 C -0.93820(16) -0.3350(6) -0.53972(17) 0.0445(10) Uani 1 1 d . . . . .
H56A H -0.940356 -0.439790 -0.573903 0.067 Uiso 1 1 calc R U . . .
H56B H -0.942457 -0.199689 -0.560285 0.067 Uiso 1 1 calc R U . . .
H56C H -0.976067 -0.355609 -0.515190 0.067 Uiso 1 1 calc R U . . .
C57 C -0.86765(18) -0.8198(6) -0.53987(17) 0.0420(10) Uani 1 1 d . . . . .
H57A H -0.886477 -0.729563 -0.576522 0.063 Uiso 1 1 calc R U . . .
H57B H -0.905648 -0.879847 -0.521267 0.063 Uiso 1 1 calc R U . . .
H57C H -0.840723 -0.928773 -0.555883 0.063 Uiso 1 1 calc R U . . .
C75 C -0.99278(14) -0.7160(5) -0.24462(13) 0.0174(7) Uani 1 1 d . . . . .
H75 H -0.988789 -0.847305 -0.224787 0.021 Uiso 1 1 calc R U . . .
B53 B -1.04063(19) -0.3614(6) -0.25295(17) 0.0194(8) Uani 1 1 d . . . . .
B66 B -0.6267(2) -0.8605(7) -0.41362(19) 0.0269(10) Uani 1 1 d . . . . .
B68 B -0.2933(2) -0.8574(7) -0.08039(19) 0.0251(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F69 B68 1.395(4) . ?
F70 B68 1.373(4) . ?
F71 B53 1.383(4) . ?
F72 B53 1.384(4) . ?
F73 B66 1.391(4) . ?
F74 B66 1.381(4) . ?
O64 C11 1.341(4) . ?
O64 B68 1.444(4) . ?
O65 C28 1.317(4) . ?
O65 B66 1.458(4) . ?
O67 C51 1.337(3) . ?
O67 B53 1.453(4) . ?
N58 C13 1.362(4) . ?
N58 C16 1.473(4) . ?
N58 C18 1.465(4) . ?
N59 C7 1.494(3) . ?
N59 C9 1.301(4) . ?
N59 B68 1.577(5) . ?
N60 C33 1.375(4) . ?
N60 C34 1.463(5) . ?
N60 C36 1.454(4) . ?
N61 C22 1.486(4) . ?
N61 C31 1.302(4) . ?
N61 B66 1.562(5) . ?
N62 C47 1.354(3) . ?
N62 C54 1.454(4) . ?
N62 C55 1.458(4) . ?
N63 C45 1.495(3) . ?
N63 C75 1.292(3) . ?
N63 B53 1.557(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.395(4) . ?
C1 C6 1.406(5) . ?
C2 C3 1.375(4) . ?
C2 C7 1.526(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(5) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.526(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.404(4) . ?
C10 C11 1.407(4) . ?
C10 C15 1.406(4) . ?
C11 C12 1.389(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.408(4) . ?
C13 C14 1.420(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(4) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.507(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.528(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.405(4) . ?
C20 C27 1.366(4) . ?
C21 C22 1.518(4) . ?
C21 C24 1.401(5) . ?
C22 H22 1.0000 . ?
C22 C23 1.524(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.376(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.404(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.403(5) . ?
C28 C32 1.400(4) . ?
C29 C31 1.407(4) . ?
C29 C38 1.413(4) . ?
C30 H30 0.9500 . ?
C30 C33 1.421(5) . ?
C30 C38 1.369(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.391(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.511(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.489(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.387(5) . ?
C39 C44 1.383(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(4) . ?
C42 C43 1.389(4) . ?
C42 C45 1.513(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.407(4) . ?
C44 H44 0.9500 . ?
C45 H45 1.0000 . ?
C45 C46 1.520(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.439(4) . ?
C47 C52 1.421(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.363(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.406(4) . ?
C50 C51 1.424(4) . ?
C50 C75 1.424(3) . ?
C51 C52 1.375(4) . ?
C52 H52 0.9500 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C57 1.502(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.510(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C75 H75 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
C11 O64 B68 124.9(3) . . ?
C28 O65 B66 123.4(3) . . ?
C51 O67 B53 124.3(3) . . ?
C13 N58 C16 121.5(3) . . ?
C13 N58 C18 121.3(3) . . ?
C18 N58 C16 116.2(3) . . ?
C7 N59 B68 118.9(3) . . ?
C9 N59 C7 119.9(3) . . ?
C9 N59 B68 121.2(3) . . ?
C33 N60 C34 119.9(3) . . ?
C33 N60 C36 122.1(3) . . ?
C36 N60 C34 116.5(3) . . ?
C22 N61 B66 119.1(3) . . ?
C31 N61 C22 120.5(3) . . ?
C31 N61 B66 120.3(3) . . ?
C47 N62 C54 122.0(3) . . ?
C47 N62 C55 121.0(3) . . ?
C54 N62 C55 116.2(3) . . ?
C45 N63 B53 119.2(3) . . ?
C75 N63 C45 118.2(3) . . ?
C75 N63 B53 122.5(3) . . ?
C2 C1 H1 119.6 . . ?
C2 C1 C6 120.8(4) . . ?
C6 C1 H1 119.6 . . ?
C1 C2 C7 117.6(3) . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 C7 123.2(3) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.1(4) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 H6 120.8 . . ?
C5 C6 C1 118.3(4) . . ?
C5 C6 H6 120.8 . . ?
N59 C7 C2 110.5(2) . . ?
N59 C7 H7 107.4 . . ?
N59 C7 C8 109.1(3) . . ?
C2 C7 H7 107.4 . . ?
C8 C7 C2 114.8(3) . . ?
C8 C7 H7 107.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N59 C9 H9 118.6 . . ?
N59 C9 C10 122.8(3) . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C11 119.2(3) . . ?
C9 C10 C15 122.2(3) . . ?
C11 C10 C15 118.5(3) . . ?
O64 C11 C10 120.5(3) . . ?
O64 C11 C12 118.5(3) . . ?
C12 C11 C10 121.0(3) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
N58 C13 C12 120.3(4) . . ?
N58 C13 C14 120.7(3) . . ?
C12 C13 C14 118.9(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 H15 119.4 . . ?
C14 C15 C10 121.2(3) . . ?
C14 C15 H15 119.4 . . ?
N58 C16 H16A 108.9 . . ?
N58 C16 H16B 108.9 . . ?
N58 C16 C17 113.4(3) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N58 C18 H18A 109.2 . . ?
N58 C18 H18B 109.2 . . ?
N58 C18 C19 112.3(3) . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 H20 118.9 . . ?
C27 C20 H20 119.0 . . ?
C27 C20 C21 122.1(4) . . ?
C20 C21 C22 118.9(3) . . ?
C24 C21 C20 117.3(3) . . ?
C24 C21 C22 123.8(3) . . ?
N61 C22 C21 110.0(3) . . ?
N61 C22 H22 107.4 . . ?
N61 C22 C23 109.8(3) . . ?
C21 C22 H22 107.4 . . ?
C21 C22 C23 114.5(3) . . ?
C23 C22 H22 107.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24 119.5 . . ?
C25 C24 C21 121.0(4) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.5(4) . . ?
C27 C26 H26 120.2 . . ?
C20 C27 C26 119.4(4) . . ?
C20 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
O65 C28 C29 121.8(3) . . ?
O65 C28 C32 119.0(3) . . ?
C32 C28 C29 119.2(3) . . ?
C28 C29 C31 118.9(3) . . ?
C28 C29 C38 119.3(3) . . ?
C31 C29 C38 121.8(4) . . ?
C33 C30 H30 119.6 . . ?
C38 C30 H30 119.6 . . ?
C38 C30 C33 120.7(3) . . ?
N61 C31 C29 122.9(3) . . ?
N61 C31 H31 118.6 . . ?
C29 C31 H31 118.6 . . ?
C28 C32 H32 119.1 . . ?
C33 C32 C28 121.8(4) . . ?
C33 C32 H32 119.1 . . ?
N60 C33 C30 120.4(4) . . ?
N60 C33 C32 121.4(4) . . ?
C32 C33 C30 118.2(3) . . ?
N60 C34 H34A 109.0 . . ?
N60 C34 H34B 109.0 . . ?
N60 C34 C35 112.8(3) . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N60 C36 H36A 108.5 . . ?
N60 C36 H36B 108.5 . . ?
N60 C36 C37 115.0(3) . . ?
H36A C36 H36B 107.5 . . ?
C37 C36 H36A 108.5 . . ?
C37 C36 H36B 108.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C29 C38 H38 119.6 . . ?
C30 C38 C29 120.8(4) . . ?
C30 C38 H38 119.6 . . ?
C40 C39 H39 120.6 . . ?
C40 C39 C44 118.7(4) . . ?
C44 C39 H39 120.6 . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.0(4) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.8(4) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 C43 118.9(3) . . ?
C41 C42 C45 118.6(3) . . ?
C43 C42 C45 122.5(3) . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.1(3) . . ?
C44 C43 H43 120.0 . . ?
C39 C44 C43 120.5(3) . . ?
C39 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
N63 C45 C42 110.8(2) . . ?
N63 C45 H45 107.1 . . ?
N63 C45 C46 109.3(3) . . ?
C42 C45 H45 107.1 . . ?
C42 C45 C46 115.1(3) . . ?
C46 C45 H45 107.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N62 C47 C48 121.1(3) . . ?
N62 C47 C52 121.6(3) . . ?
C52 C47 C48 117.3(3) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 120.9(3) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 H49 119.1 . . ?
C48 C49 C50 121.7(3) . . ?
C50 C49 H49 119.1 . . ?
C49 C50 C51 118.0(3) . . ?
C49 C50 C75 122.5(3) . . ?
C75 C50 C51 119.4(3) . . ?
O67 C51 C50 120.2(3) . . ?
O67 C51 C52 118.9(3) . . ?
C52 C51 C50 120.9(3) . . ?
C47 C52 H52 119.4 . . ?
C51 C52 C47 121.1(3) . . ?
C51 C52 H52 119.4 . . ?
N62 C54 H54A 109.2 . . ?
N62 C54 H54B 109.2 . . ?
N62 C54 C57 112.0(2) . . ?
H54A C54 H54B 107.9 . . ?
C57 C54 H54A 109.2 . . ?
C57 C54 H54B 109.2 . . ?
N62 C55 H55A 108.9 . . ?
N62 C55 H55B 108.9 . . ?
N62 C55 C56 113.4(3) . . ?
H55A C55 H55B 107.7 . . ?
C56 C55 H55A 108.9 . . ?
C56 C55 H55B 108.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N63 C75 C50 121.4(3) . . ?
N63 C75 H75 119.3 . . ?
C50 C75 H75 119.3 . . ?
F71 B53 F72 109.0(3) . . ?
F71 B53 O67 108.2(3) . . ?
F71 B53 N63 109.1(3) . . ?
F72 B53 O67 110.7(3) . . ?
F72 B53 N63 108.8(3) . . ?
O67 B53 N63 111.0(3) . . ?
F73 B66 O65 109.9(3) . . ?
F73 B66 N61 108.6(3) . . ?
F74 B66 F73 108.7(3) . . ?
F74 B66 O65 108.9(3) . . ?
F74 B66 N61 108.9(3) . . ?
O65 B66 N61 111.7(3) . . ?
F69 B68 O64 110.4(3) . . ?
F69 B68 N59 107.3(3) . . ?
F70 B68 F69 109.8(3) . . ?
F70 B68 O64 110.1(3) . . ?
F70 B68 N59 108.7(3) . . ?
O64 B68 N59 110.5(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
O64 C11 C12 C13 177.7(3) . . . . ?
O65 C28 C29 C31 -1.0(5) . . . . ?
O65 C28 C29 C38 -179.9(3) . . . . ?
O65 C28 C32 C33 178.0(3) . . . . ?
O67 C51 C52 C47 177.3(3) . . . . ?
N58 C13 C14 C15 177.7(3) . . . . ?
N59 C9 C10 C11 3.5(5) . . . . ?
N59 C9 C10 C15 179.7(3) . . . . ?
N62 C47 C48 C49 179.0(3) . . . . ?
N62 C47 C52 C51 -177.8(3) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C1 C2 C7 N59 65.2(4) . . . . ?
C1 C2 C7 C8 -170.9(3) . . . . ?
C2 C1 C6 C5 1.9(5) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C2 C7 N59 -114.4(3) . . . . ?
C3 C2 C7 C8 9.5(4) . . . . ?
C3 C4 C5 C6 1.9(5) . . . . ?
C4 C5 C6 C1 -2.7(5) . . . . ?
C6 C1 C2 C3 -0.2(5) . . . . ?
C6 C1 C2 C7 -179.9(3) . . . . ?
C7 N59 C9 C10 -179.1(3) . . . . ?
C7 N59 B68 F69 -66.8(4) . . . . ?
C7 N59 B68 F70 51.8(4) . . . . ?
C7 N59 B68 O64 172.7(3) . . . . ?
C7 C2 C3 C4 179.0(3) . . . . ?
C9 N59 C7 C2 47.5(4) . . . . ?
C9 N59 C7 C8 -79.6(4) . . . . ?
C9 N59 B68 F69 111.3(3) . . . . ?
C9 N59 B68 F70 -130.0(3) . . . . ?
C9 N59 B68 O64 -9.2(5) . . . . ?
C9 C10 C11 O64 -2.5(5) . . . . ?
C9 C10 C11 C12 176.4(3) . . . . ?
C9 C10 C15 C14 -176.1(3) . . . . ?
C10 C11 C12 C13 -1.3(5) . . . . ?
C11 O64 B68 F69 -108.1(4) . . . . ?
C11 O64 B68 F70 130.5(3) . . . . ?
C11 O64 B68 N59 10.4(5) . . . . ?
C11 C10 C15 C14 0.1(5) . . . . ?
C11 C12 C13 N58 -177.5(3) . . . . ?
C11 C12 C13 C14 2.4(5) . . . . ?
C12 C13 C14 C15 -2.2(5) . . . . ?
C13 N58 C16 C17 84.0(4) . . . . ?
C13 N58 C18 C19 -75.8(4) . . . . ?
C13 C14 C15 C10 0.9(5) . . . . ?
C15 C10 C11 O64 -178.9(3) . . . . ?
C15 C10 C11 C12 0.1(5) . . . . ?
C16 N58 C13 C12 -175.7(3) . . . . ?
C16 N58 C13 C14 4.4(5) . . . . ?
C16 N58 C18 C19 92.3(4) . . . . ?
C18 N58 C13 C12 -8.3(5) . . . . ?
C18 N58 C13 C14 171.8(3) . . . . ?
C18 N58 C16 C17 -84.0(4) . . . . ?
C20 C21 C22 N61 65.6(4) . . . . ?
C20 C21 C22 C23 -170.2(3) . . . . ?
C20 C21 C24 C25 0.5(5) . . . . ?
C21 C20 C27 C26 1.0(5) . . . . ?
C21 C24 C25 C26 -1.7(6) . . . . ?
C22 N61 C31 C29 -178.4(3) . . . . ?
C22 N61 B66 F73 -65.7(4) . . . . ?
C22 N61 B66 F74 52.5(4) . . . . ?
C22 N61 B66 O65 172.9(3) . . . . ?
C22 C21 C24 C25 179.8(3) . . . . ?
C24 C21 C22 N61 -113.8(4) . . . . ?
C24 C21 C22 C23 10.5(5) . . . . ?
C24 C25 C26 C27 2.5(6) . . . . ?
C25 C26 C27 C20 -2.2(6) . . . . ?
C27 C20 C21 C22 -179.6(3) . . . . ?
C27 C20 C21 C24 -0.2(5) . . . . ?
C28 O65 B66 F73 -109.4(4) . . . . ?
C28 O65 B66 F74 131.6(3) . . . . ?
C28 O65 B66 N61 11.2(5) . . . . ?
C28 C29 C31 N61 0.9(5) . . . . ?
C28 C29 C38 C30 2.4(5) . . . . ?
C28 C32 C33 N60 -176.7(3) . . . . ?
C28 C32 C33 C30 1.3(5) . . . . ?
C29 C28 C32 C33 -0.4(5) . . . . ?
C31 N61 C22 C21 49.0(4) . . . . ?
C31 N61 C22 C23 -77.9(4) . . . . ?
C31 N61 B66 F73 110.5(3) . . . . ?
C31 N61 B66 F74 -131.3(3) . . . . ?
C31 N61 B66 O65 -10.9(4) . . . . ?
C31 C29 C38 C30 -176.4(3) . . . . ?
C32 C28 C29 C31 177.4(3) . . . . ?
C32 C28 C29 C38 -1.5(5) . . . . ?
C33 N60 C34 C35 -74.4(4) . . . . ?
C33 N60 C36 C37 82.0(4) . . . . ?
C33 C30 C38 C29 -1.4(5) . . . . ?
C34 N60 C33 C30 172.0(3) . . . . ?
C34 N60 C33 C32 -10.1(5) . . . . ?
C34 N60 C36 C37 -83.8(4) . . . . ?
C36 N60 C33 C30 6.7(5) . . . . ?
C36 N60 C33 C32 -175.3(3) . . . . ?
C36 N60 C34 C35 91.7(4) . . . . ?
C38 C29 C31 N61 179.8(3) . . . . ?
C38 C30 C33 N60 177.6(3) . . . . ?
C38 C30 C33 C32 -0.4(5) . . . . ?
C39 C40 C41 C42 -1.1(5) . . . . ?
C40 C39 C44 C43 0.3(5) . . . . ?
C40 C41 C42 C43 1.9(5) . . . . ?
C40 C41 C42 C45 -178.0(3) . . . . ?
C41 C42 C43 C44 -1.6(5) . . . . ?
C41 C42 C45 N63 65.5(4) . . . . ?
C41 C42 C45 C46 -169.7(3) . . . . ?
C42 C43 C44 C39 0.5(5) . . . . ?
C43 C42 C45 N63 -114.4(3) . . . . ?
C43 C42 C45 C46 10.3(4) . . . . ?
C44 C39 C40 C41 0.0(5) . . . . ?
C45 N63 C75 C50 -178.4(3) . . . . ?
C45 N63 B53 F71 52.7(4) . . . . ?
C45 N63 B53 F72 -66.0(3) . . . . ?
C45 N63 B53 O67 171.8(2) . . . . ?
C45 C42 C43 C44 178.4(3) . . . . ?
C47 N62 C54 C57 84.7(4) . . . . ?
C47 N62 C55 C56 -75.0(4) . . . . ?
C47 C48 C49 C50 -1.1(4) . . . . ?
C48 C47 C52 C51 1.8(4) . . . . ?
C48 C49 C50 C51 1.5(4) . . . . ?
C48 C49 C50 C75 -176.0(3) . . . . ?
C49 C50 C51 O67 -178.9(3) . . . . ?
C49 C50 C51 C52 -0.3(4) . . . . ?
C49 C50 C75 N63 179.5(3) . . . . ?
C50 C51 C52 C47 -1.4(5) . . . . ?
C51 O67 B53 F71 132.2(3) . . . . ?
C51 O67 B53 F72 -108.5(3) . . . . ?
C51 O67 B53 N63 12.5(4) . . . . ?
C51 C50 C75 N63 2.0(4) . . . . ?
C52 C47 C48 C49 -0.6(4) . . . . ?
C54 N62 C47 C48 3.0(4) . . . . ?
C54 N62 C47 C52 -177.5(3) . . . . ?
C54 N62 C55 C56 95.1(3) . . . . ?
C55 N62 C47 C48 172.5(3) . . . . ?
C55 N62 C47 C52 -8.0(4) . . . . ?
C55 N62 C54 C57 -85.2(3) . . . . ?
C75 N63 C45 C42 49.2(4) . . . . ?
C75 N63 C45 C46 -78.8(3) . . . . ?
C75 N63 B53 F71 -130.7(3) . . . . ?
C75 N63 B53 F72 110.5(3) . . . . ?
C75 N63 B53 O67 -11.6(4) . . . . ?
C75 C50 C51 O67 -1.3(4) . . . . ?
C75 C50 C51 C52 177.3(3) . . . . ?
B53 O67 C51 C50 -6.9(4) . . . . ?
B53 O67 C51 C52 174.4(3) . . . . ?
B53 N63 C45 C42 -134.1(3) . . . . ?
B53 N63 C45 C46 97.9(3) . . . . ?
B53 N63 C75 C50 5.0(4) . . . . ?
B66 O65 C28 C29 -5.9(5) . . . . ?
B66 O65 C28 C32 175.7(3) . . . . ?
B66 N61 C22 C21 -134.8(3) . . . . ?
B66 N61 C22 C23 98.3(4) . . . . ?
B66 N61 C31 C29 5.4(5) . . . . ?
B68 O64 C11 C10 -5.3(5) . . . . ?
B68 O64 C11 C12 175.7(3) . . . . ?
B68 N59 C7 C2 -134.3(3) . . . . ?
B68 N59 C7 C8 98.6(3) . . . . ?
B68 N59 C9 C10 2.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
