# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# 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_syn
_database_code_depnum_ccdc_archive 'CCDC 2167368'
loop_
_audit_author_name
_audit_author_address
'Xin-Dong Jiang'
;Shenyang University of Chemical Technology
China
;
_audit_update_record             
;
2022-04-19 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;
_audit_creation_date             2021-12-06
_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         'C33 H30 B F2 N3 O'
_chemical_formula_sum            'C33 H30 B F2 N3 O'
_chemical_formula_weight         533.41
_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      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                   10.3136(7)
_cell_length_b                   14.8807(9)
_cell_length_c                   17.5862(12)
_cell_angle_alpha                88.651(5)
_cell_angle_beta                 88.668(5)
_cell_angle_gamma                78.809(5)
_cell_volume                     2646.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5565
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      28.5720
_cell_measurement_theta_min      2.2340
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0956
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18848
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.216
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  37.00   1.00    6.00    --   11.90 -57.00   0.00   96
  2  ω    -17.00  77.00   1.00    6.00    --   11.90  77.00 -90.00   94
  3  ω    -16.00  81.00   1.00    6.00    --   11.90  57.00 150.00   97
  4  ω      1.00  26.00   1.00   15.00    --  -11.35  37.00 150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0298809000
_diffrn_orient_matrix_UB_12      0.0446889000
_diffrn_orient_matrix_UB_13      0.0116396000
_diffrn_orient_matrix_UB_21      -0.0481847000
_diffrn_orient_matrix_UB_22      0.0022132000
_diffrn_orient_matrix_UB_23      -0.0284655000
_diffrn_orient_matrix_UB_31      -0.0412540000
_diffrn_orient_matrix_UB_32      -0.0189623000
_diffrn_orient_matrix_UB_33      0.0261213000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6560
_reflns_number_total             9325
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         9325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1442
_refine_ls_R_factor_gt           0.1175
_refine_ls_restrained_S_all      1.091
_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)+(0.1140P)²+12.0642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2991
_refine_ls_wR_factor_ref         0.3154
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C36(H36A,H36B), C37(H37A,H37B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C24(H24), C25(H25),
 C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C40(H40), C41(H41),
  C43(H43), C49(H49), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60),
 C62(H62), C63(H63), C64(H64), C65(H65), C66(H66)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C32(H32A,H32B,H32C),
 C44(H44A,H44B,H44C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C)
;
_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 -0.1528(3) 0.7890(2) 0.52627(17) 0.0326(8) Uani 1 1 d . . . . .
F2 F -0.0516(3) 0.8626(2) 0.43486(17) 0.0315(8) Uani 1 1 d . . . . .
O1 O -0.6035(5) 1.0451(4) 0.2980(3) 0.0642(16) Uani 1 1 d . . . . .
N1 N 0.0554(4) 0.5841(3) 0.4329(2) 0.0238(10) Uani 1 1 d . . . . .
N2 N 0.0735(4) 0.7239(3) 0.4949(2) 0.0243(10) Uani 1 1 d . . . . .
N3 N -0.1054(4) 0.7190(3) 0.4033(2) 0.0228(10) Uani 1 1 d . . . . .
C1 C 0.2244(5) 0.5940(4) 0.5270(3) 0.0257(12) Uani 1 1 d . . . . .
C2 C 0.2515(6) 0.6684(4) 0.5647(3) 0.0284(12) Uani 1 1 d . . . . .
H2 H 0.320631 0.666114 0.598164 0.034 Uiso 1 1 calc R U . . .
C3 C 0.1611(5) 0.7471(4) 0.5455(3) 0.0273(12) Uani 1 1 d . . . . .
C4 C 0.1119(5) 0.6297(4) 0.4818(3) 0.0239(12) Uani 1 1 d . . . . .
C5 C 0.1651(6) 0.8439(4) 0.5703(3) 0.0313(13) Uani 1 1 d . . . . .
C6 C 0.2686(7) 0.8375(4) 0.6330(4) 0.0406(16) Uani 1 1 d . . . . .
H6A H 0.244720 0.801298 0.675057 0.061 Uiso 1 1 calc R U . . .
H6B H 0.271680 0.897893 0.649976 0.061 Uiso 1 1 calc R U . . .
H6C H 0.353889 0.809310 0.613113 0.061 Uiso 1 1 calc R U . . .
C7 C 0.0331(6) 0.8945(4) 0.6032(4) 0.0376(15) Uani 1 1 d . . . . .
H7A H -0.031862 0.904077 0.564092 0.056 Uiso 1 1 calc R U . . .
H7B H 0.043739 0.952595 0.622034 0.056 Uiso 1 1 calc R U . . .
H7C H 0.004660 0.858527 0.644017 0.056 Uiso 1 1 calc R U . . .
C8 C 0.2110(7) 0.8987(4) 0.5028(4) 0.0406(15) Uani 1 1 d . . . . .
H8A H 0.294823 0.866791 0.483642 0.061 Uiso 1 1 calc R U . . .
H8B H 0.219640 0.958234 0.519457 0.061 Uiso 1 1 calc R U . . .
H8C H 0.147038 0.905353 0.463225 0.061 Uiso 1 1 calc R U . . .
C9 C 0.3008(5) 0.5000(4) 0.5317(3) 0.0260(12) Uani 1 1 d . . . . .
C10 C 0.4082(6) 0.4806(4) 0.5803(4) 0.0408(16) Uani 1 1 d . . . . .
H10 H 0.428929 0.527082 0.609385 0.049 Uiso 1 1 calc R U . . .
C11 C 0.4838(7) 0.3936(4) 0.5860(4) 0.0457(17) Uani 1 1 d . . . . .
H11 H 0.554599 0.382073 0.618988 0.055 Uiso 1 1 calc R U . . .
C12 C 0.4558(6) 0.3236(4) 0.5434(4) 0.0376(15) Uani 1 1 d . . . . .
H12 H 0.507446 0.265075 0.547295 0.045 Uiso 1 1 calc R U . . .
C13 C 0.3506(6) 0.3411(4) 0.4949(4) 0.0353(14) Uani 1 1 d . . . . .
H13 H 0.331253 0.294176 0.465802 0.042 Uiso 1 1 calc R U . . .
C14 C 0.2731(6) 0.4284(4) 0.4891(3) 0.0315(13) Uani 1 1 d . . . . .
H14 H 0.201841 0.439245 0.456443 0.038 Uiso 1 1 calc R U . . .
C15 C -0.0453(5) 0.6271(4) 0.3927(3) 0.0236(11) Uani 1 1 d . . . . .
C16 C -0.1072(5) 0.5920(4) 0.3300(3) 0.0248(12) Uani 1 1 d . . . . .
C17 C -0.1997(6) 0.6643(4) 0.3031(3) 0.0286(13) Uani 1 1 d . . . . .
C18 C -0.2003(5) 0.7410(4) 0.3508(3) 0.0256(12) Uani 1 1 d . . . . .
C19 C -0.2969(6) 0.8243(4) 0.3414(3) 0.0295(13) Uani 1 1 d . . . . .
C20 C -0.3586(6) 0.8392(4) 0.2695(3) 0.0356(14) Uani 1 1 d . . . . .
C21 C -0.3108(7) 0.7728(4) 0.2067(3) 0.0420(16) Uani 1 1 d . . . . .
H21A H -0.227998 0.784698 0.185526 0.050 Uiso 1 1 calc R U . . .
H21B H -0.375007 0.781465 0.166466 0.050 Uiso 1 1 calc R U . . .
C22 C -0.2908(6) 0.6742(4) 0.2371(3) 0.0365(15) Uani 1 1 d . . . . .
H22A H -0.375133 0.659657 0.253149 0.044 Uiso 1 1 calc R U . . .
H22B H -0.253063 0.632241 0.197417 0.044 Uiso 1 1 calc R U . . .
C23 C -0.0764(5) 0.4976(4) 0.3018(3) 0.0252(12) Uani 1 1 d . . . . .
C24 C -0.1755(6) 0.4606(4) 0.2689(4) 0.0382(15) Uani 1 1 d . . . . .
H24 H -0.260328 0.495682 0.265432 0.046 Uiso 1 1 calc R U . . .
C25 C -0.1499(7) 0.3731(5) 0.2414(4) 0.0467(17) Uani 1 1 d . . . . .
H25 H -0.216716 0.349960 0.218605 0.056 Uiso 1 1 calc R U . . .
C26 C -0.0240(7) 0.3190(5) 0.2475(4) 0.0471(17) Uani 1 1 d . . . . .
H26 H -0.007321 0.259039 0.230625 0.056 Uiso 1 1 calc R U . . .
C27 C 0.0747(7) 0.3548(4) 0.2786(4) 0.0451(16) Uani 1 1 d . . . . .
H27 H 0.159555 0.319669 0.280996 0.054 Uiso 1 1 calc R U . . .
C28 C 0.0494(6) 0.4438(4) 0.3067(4) 0.0386(15) Uani 1 1 d . . . . .
H28 H 0.116911 0.466972 0.328720 0.046 Uiso 1 1 calc R U . . .
C29 C -0.3423(6) 0.8869(4) 0.3985(3) 0.0306(13) Uani 1 1 d . . . . .
H29 H -0.302918 0.878501 0.445804 0.037 Uiso 1 1 calc R U . . .
C30 C -0.4440(6) 0.9612(4) 0.3868(3) 0.0345(14) Uani 1 1 d . . . . .
H30 H -0.472403 1.001810 0.425816 0.041 Uiso 1 1 calc R U . . .
C31 C -0.5032(6) 0.9745(5) 0.3167(3) 0.0410(16) Uani 1 1 d . . . . .
C32 C -0.6624(7) 1.1032(5) 0.3573(4) 0.054(2) Uani 1 1 d . . . . .
H32A H -0.734571 1.147611 0.337437 0.082 Uiso 1 1 calc R U . . .
H32B H -0.597859 1.134199 0.377615 0.082 Uiso 1 1 calc R U . . .
H32C H -0.694716 1.067289 0.396790 0.082 Uiso 1 1 calc R U . . .
C33 C -0.4583(7) 0.9135(5) 0.2584(3) 0.0454(18) Uani 1 1 d . . . . .
H33 H -0.496965 0.923617 0.210880 0.055 Uiso 1 1 calc R U . . .
B1 B -0.0612(6) 0.7774(4) 0.4667(3) 0.0261(14) Uani 1 1 d . . . . .
F3 F 0.6419(3) 0.2059(2) 1.01976(17) 0.0322(8) Uani 1 1 d . . . . .
F4 F 0.5471(3) 0.1362(2) 0.92806(17) 0.0314(8) Uani 1 1 d . . . . .
O2 O 1.1214(5) -0.0260(3) 0.7955(3) 0.0540(14) Uani 1 1 d . . . . .
N4 N 0.5993(4) 0.2834(3) 0.8984(2) 0.0249(10) Uani 1 1 d . . . . .
N5 N 0.4139(4) 0.2699(3) 0.9893(2) 0.0246(10) Uani 1 1 d . . . . .
N6 N 0.4323(4) 0.4133(3) 0.9277(2) 0.0249(10) Uani 1 1 d . . . . .
C34 C 0.6964(5) 0.2656(4) 0.8446(3) 0.0246(12) Uani 1 1 d . . . . .
C35 C 0.6951(5) 0.3443(4) 0.7963(3) 0.0272(12) Uani 1 1 d . . . . .
C36 C 0.7920(6) 0.3386(4) 0.7313(3) 0.0338(14) Uani 1 1 d . . . . .
H36A H 0.873762 0.354071 0.748055 0.041 Uiso 1 1 calc R U . . .
H36B H 0.756593 0.381591 0.691160 0.041 Uiso 1 1 calc R U . . .
C37 C 0.8184(7) 0.2414(4) 0.7016(3) 0.0385(15) Uani 1 1 d . . . . .
H37A H 0.737904 0.228453 0.680699 0.046 Uiso 1 1 calc R U . . .
H37B H 0.884736 0.235993 0.661103 0.046 Uiso 1 1 calc R U . . .
C38 C 0.8654(6) 0.1731(4) 0.7639(3) 0.0325(13) Uani 1 1 d . . . . .
C39 C 0.7991(5) 0.1835(4) 0.8360(3) 0.0263(12) Uani 1 1 d . . . . .
C40 C 0.8449(6) 0.1220(4) 0.8943(3) 0.0301(13) Uani 1 1 d . . . . .
H40 H 0.802998 0.128817 0.941741 0.036 Uiso 1 1 calc R U . . .
C41 C 0.9516(6) 0.0508(4) 0.8835(3) 0.0334(14) Uani 1 1 d . . . . .
H41 H 0.980470 0.010033 0.923253 0.040 Uiso 1 1 calc R U . . .
C42 C 1.0153(6) 0.0408(4) 0.8125(4) 0.0375(15) Uani 1 1 d . . . . .
C43 C 0.9713(6) 0.1022(4) 0.7544(4) 0.0393(15) Uani 1 1 d . . . . .
H43 H 1.014775 0.095468 0.707367 0.047 Uiso 1 1 calc R U . . .
C44 C 1.1756(8) -0.0882(5) 0.8539(4) 0.058(2) Uani 1 1 d . . . . .
H44A H 1.251179 -0.129846 0.834185 0.087 Uiso 1 1 calc R U . . .
H44B H 1.110389 -0.122039 0.872006 0.087 Uiso 1 1 calc R U . . .
H44C H 1.201966 -0.054886 0.895019 0.087 Uiso 1 1 calc R U . . .
C45 C 0.6006(5) 0.4157(4) 0.8259(3) 0.0255(12) Uani 1 1 d . . . . .
C46 C 0.5378(5) 0.3747(4) 0.8887(3) 0.0231(11) Uani 1 1 d . . . . .
C47 C 0.3739(5) 0.3642(4) 0.9765(3) 0.0237(11) Uani 1 1 d . . . . .
C48 C 0.2578(6) 0.3965(4) 1.0225(3) 0.0274(12) Uani 1 1 d . . . . .
C49 C 0.2305(6) 0.3200(4) 1.0605(3) 0.0286(13) Uani 1 1 d . . . . .
H49 H 0.159616 0.319650 1.094102 0.034 Uiso 1 1 calc R U . . .
C50 C 0.3248(6) 0.2435(4) 1.0410(3) 0.0271(12) Uani 1 1 d . . . . .
C51 C 0.3200(6) 0.1457(4) 1.0662(3) 0.0308(13) Uani 1 1 d . . . . .
C52 C 0.4525(6) 0.0928(4) 1.0950(4) 0.0390(15) Uani 1 1 d . . . . .
H52A H 0.516075 0.084543 1.053701 0.058 Uiso 1 1 calc R U . . .
H52B H 0.441595 0.033958 1.114755 0.058 Uiso 1 1 calc R U . . .
H52C H 0.483117 0.126498 1.134426 0.058 Uiso 1 1 calc R U . . .
C53 C 0.2186(7) 0.1473(4) 1.1311(4) 0.0425(16) Uani 1 1 d . . . . .
H53A H 0.239538 0.184187 1.171384 0.064 Uiso 1 1 calc R U . . .
H53B H 0.220491 0.085995 1.149872 0.064 Uiso 1 1 calc R U . . .
H53C H 0.131985 0.172771 1.112738 0.064 Uiso 1 1 calc R U . . .
C54 C 0.2768(7) 0.0950(4) 0.9986(4) 0.0401(15) Uani 1 1 d . . . . .
H54A H 0.192626 0.127299 0.981151 0.060 Uiso 1 1 calc R U . . .
H54B H 0.269594 0.034003 1.014529 0.060 Uiso 1 1 calc R U . . .
H54C H 0.341218 0.092192 0.957993 0.060 Uiso 1 1 calc R U . . .
C55 C 0.1852(5) 0.4927(4) 1.0296(3) 0.0276(12) Uani 1 1 d . . . . .
C56 C 0.1000(6) 0.5135(4) 1.0915(4) 0.0381(15) Uani 1 1 d . . . . .
H56 H 0.089298 0.467920 1.126810 0.046 Uiso 1 1 calc R U . . .
C57 C 0.0303(7) 0.6025(5) 1.1008(4) 0.0472(17) Uani 1 1 d . . . . .
H57 H -0.028179 0.615718 1.141868 0.057 Uiso 1 1 calc R U . . .
C58 C 0.0467(7) 0.6707(4) 1.0503(4) 0.0458(17) Uani 1 1 d . . . . .
H58 H 0.001352 0.730434 1.057169 0.055 Uiso 1 1 calc R U . . .
C59 C 0.1302(7) 0.6497(5) 0.9901(5) 0.0524(19) Uani 1 1 d . . . . .
H59 H 0.142061 0.695870 0.955610 0.063 Uiso 1 1 calc R U . . .
C60 C 0.1986(7) 0.5612(4) 0.9785(4) 0.0436(16) Uani 1 1 d . . . . .
H60 H 0.253699 0.548333 0.935950 0.052 Uiso 1 1 calc R U . . .
C61 C 0.5670(5) 0.5127(4) 0.8023(3) 0.0247(12) Uani 1 1 d . . . . .
C62 C 0.5096(6) 0.5794(4) 0.8552(3) 0.0341(14) Uani 1 1 d . . . . .
H62 H 0.490609 0.561082 0.904503 0.041 Uiso 1 1 calc R U . . .
C63 C 0.4808(6) 0.6716(4) 0.8351(4) 0.0383(15) Uani 1 1 d . . . . .
H63 H 0.443480 0.714886 0.870642 0.046 Uiso 1 1 calc R U . . .
C64 C 0.5086(6) 0.6992(4) 0.7605(3) 0.0369(15) Uani 1 1 d . . . . .
H64 H 0.489767 0.760935 0.746402 0.044 Uiso 1 1 calc R U . . .
C65 C 0.5619(7) 0.6367(5) 0.7101(4) 0.0423(16) Uani 1 1 d . . . . .
H65 H 0.580519 0.655446 0.660932 0.051 Uiso 1 1 calc R U . . .
C66 C 0.5902(6) 0.5448(4) 0.7294(3) 0.0362(14) Uani 1 1 d . . . . .
H66 H 0.625976 0.502969 0.692421 0.043 Uiso 1 1 calc R U . . .
B2 B 0.5523(6) 0.2189(4) 0.9600(3) 0.0258(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 B1 1.385(7) . ?
F2 B1 1.393(7) . ?
O1 C31 1.363(7) . ?
O1 C32 1.419(8) . ?
N1 C4 1.320(7) . ?
N1 C15 1.321(7) . ?
N2 C3 1.379(7) . ?
N2 C4 1.404(7) . ?
N2 B1 1.548(7) . ?
N3 C15 1.403(7) . ?
N3 C18 1.349(7) . ?
N3 B1 1.560(7) . ?
C1 C2 1.381(8) . ?
C1 C4 1.429(7) . ?
C1 C9 1.468(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(8) . ?
C3 C5 1.524(8) . ?
C5 C6 1.541(8) . ?
C5 C7 1.530(8) . ?
C5 C8 1.542(9) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.396(8) . ?
C9 C14 1.393(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.443(7) . ?
C16 C17 1.375(8) . ?
C16 C23 1.473(8) . ?
C17 C18 1.431(8) . ?
C17 C22 1.497(8) . ?
C18 C19 1.441(8) . ?
C19 C20 1.422(8) . ?
C19 C29 1.395(8) . ?
C20 C21 1.508(8) . ?
C20 C33 1.370(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.527(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.395(8) . ?
C23 C28 1.390(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.374(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.393(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.367(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.399(9) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.383(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.380(8) . ?
C31 C33 1.396(9) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33 0.9300 . ?
F3 B2 1.401(7) . ?
F4 B2 1.375(7) . ?
O2 C42 1.360(7) . ?
O2 C44 1.416(8) . ?
N4 C34 1.353(7) . ?
N4 C46 1.392(7) . ?
N4 B2 1.562(7) . ?
N5 C47 1.399(7) . ?
N5 C50 1.382(7) . ?
N5 B2 1.563(8) . ?
N6 C46 1.313(7) . ?
N6 C47 1.323(7) . ?
C34 C35 1.428(8) . ?
C34 C39 1.462(8) . ?
C35 C36 1.494(8) . ?
C35 C45 1.396(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.521(8) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.500(9) . ?
C38 C39 1.424(8) . ?
C38 C43 1.374(8) . ?
C39 C40 1.385(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.384(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.396(9) . ?
C42 C43 1.378(9) . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.450(7) . ?
C45 C61 1.469(8) . ?
C47 C48 1.438(8) . ?
C48 C49 1.379(8) . ?
C48 C55 1.487(8) . ?
C49 H49 0.9300 . ?
C49 C50 1.390(8) . ?
C50 C51 1.520(8) . ?
C51 C52 1.530(8) . ?
C51 C53 1.527(8) . ?
C51 C54 1.543(8) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.384(8) . ?
C55 C60 1.368(9) . ?
C56 H56 0.9300 . ?
C56 C57 1.390(9) . ?
C57 H57 0.9300 . ?
C57 C58 1.365(10) . ?
C58 H58 0.9300 . ?
C58 C59 1.352(10) . ?
C59 H59 0.9300 . ?
C59 C60 1.385(9) . ?
C60 H60 0.9300 . ?
C61 C62 1.411(8) . ?
C61 C66 1.390(8) . ?
C62 H62 0.9300 . ?
C62 C63 1.387(9) . ?
C63 H63 0.9300 . ?
C63 C64 1.405(9) . ?
C64 H64 0.9300 . ?
C64 C65 1.330(9) . ?
C65 H65 0.9300 . ?
C65 C66 1.377(9) . ?
C66 H66 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
C31 O1 C32 117.6(5) . . ?
C4 N1 C15 120.0(5) . . ?
C3 N2 C4 107.4(4) . . ?
C3 N2 B1 131.0(5) . . ?
C4 N2 B1 120.4(4) . . ?
C15 N3 B1 121.9(4) . . ?
C18 N3 C15 107.4(4) . . ?
C18 N3 B1 130.7(5) . . ?
C2 C1 C4 105.3(5) . . ?
C2 C1 C9 125.9(5) . . ?
C4 C1 C9 128.9(5) . . ?
C1 C2 H2 124.8 . . ?
C1 C2 C3 110.4(5) . . ?
C3 C2 H2 124.8 . . ?
N2 C3 C2 108.3(5) . . ?
N2 C3 C5 125.6(5) . . ?
C2 C3 C5 125.9(5) . . ?
N1 C4 N2 124.6(5) . . ?
N1 C4 C1 126.7(5) . . ?
N2 C4 C1 108.7(4) . . ?
C3 C5 C6 108.2(5) . . ?
C3 C5 C7 113.2(5) . . ?
C3 C5 C8 109.6(5) . . ?
C6 C5 C8 107.5(5) . . ?
C7 C5 C6 107.5(5) . . ?
C7 C5 C8 110.6(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C1 118.9(5) . . ?
C14 C9 C1 123.4(5) . . ?
C14 C9 C10 117.7(5) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(6) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.7(6) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.3(6) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.5(6) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.8(5) . . ?
C13 C14 H14 119.6 . . ?
N1 C15 N3 123.4(5) . . ?
N1 C15 C16 127.6(5) . . ?
N3 C15 C16 108.9(4) . . ?
C15 C16 C23 126.3(5) . . ?
C17 C16 C15 105.9(5) . . ?
C17 C16 C23 127.8(5) . . ?
C16 C17 C18 108.1(5) . . ?
C16 C17 C22 132.3(5) . . ?
C18 C17 C22 119.5(5) . . ?
N3 C18 C17 109.7(5) . . ?
N3 C18 C19 129.3(5) . . ?
C17 C18 C19 121.0(5) . . ?
C20 C19 C18 116.5(5) . . ?
C29 C19 C18 125.5(5) . . ?
C29 C19 C20 117.7(5) . . ?
C19 C20 C21 118.8(5) . . ?
C33 C20 C19 119.7(5) . . ?
C33 C20 C21 121.5(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 C22 110.6(5) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C17 C22 C21 108.6(5) . . ?
C17 C22 H22A 110.0 . . ?
C17 C22 H22B 110.0 . . ?
C21 C22 H22A 110.0 . . ?
C21 C22 H22B 110.0 . . ?
H22A C22 H22B 108.3 . . ?
C24 C23 C16 119.6(5) . . ?
C28 C23 C16 121.9(5) . . ?
C28 C23 C24 118.5(5) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.1(6) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.1(6) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.5(6) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.7(6) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 C27 120.1(6) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C19 C29 H29 119.0 . . ?
C30 C29 C19 122.0(5) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.6(6) . . ?
C31 C30 H30 120.2 . . ?
O1 C31 C30 125.1(6) . . ?
O1 C31 C33 115.3(5) . . ?
C30 C31 C33 119.5(5) . . ?
O1 C32 H32A 109.5 . . ?
O1 C32 H32B 109.5 . . ?
O1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C20 C33 C31 121.4(6) . . ?
C20 C33 H33 119.3 . . ?
C31 C33 H33 119.3 . . ?
F1 B1 F2 109.6(5) . . ?
F1 B1 N2 110.0(5) . . ?
F1 B1 N3 110.5(5) . . ?
F2 B1 N2 112.2(5) . . ?
F2 B1 N3 108.0(4) . . ?
N2 B1 N3 106.5(4) . . ?
C42 O2 C44 118.7(5) . . ?
C34 N4 C46 107.2(4) . . ?
C34 N4 B2 130.4(5) . . ?
C46 N4 B2 122.4(4) . . ?
C47 N5 B2 120.3(4) . . ?
C50 N5 C47 107.1(4) . . ?
C50 N5 B2 131.3(4) . . ?
C46 N6 C47 120.4(5) . . ?
N4 C34 C35 110.2(5) . . ?
N4 C34 C39 128.6(5) . . ?
C35 C34 C39 121.0(5) . . ?
C34 C35 C36 119.0(5) . . ?
C45 C35 C34 107.6(5) . . ?
C45 C35 C36 133.2(5) . . ?
C35 C36 H36A 110.0 . . ?
C35 C36 H36B 110.0 . . ?
C35 C36 C37 108.7(5) . . ?
H36A C36 H36B 108.3 . . ?
C37 C36 H36A 110.0 . . ?
C37 C36 H36B 110.0 . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 C36 111.0(5) . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C39 C38 C37 118.6(5) . . ?
C43 C38 C37 122.5(5) . . ?
C43 C38 C39 118.9(5) . . ?
C38 C39 C34 116.0(5) . . ?
C40 C39 C34 125.0(5) . . ?
C40 C39 C38 118.6(5) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.6(5) . . ?
C41 C40 H40 119.2 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.3(6) . . ?
C42 C41 H41 120.3 . . ?
O2 C42 C41 124.5(6) . . ?
O2 C42 C43 116.0(6) . . ?
C43 C42 C41 119.4(6) . . ?
C38 C43 C42 122.1(6) . . ?
C38 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
O2 C44 H44A 109.5 . . ?
O2 C44 H44B 109.5 . . ?
O2 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C35 C45 C46 105.1(5) . . ?
C35 C45 C61 130.2(5) . . ?
C46 C45 C61 124.7(5) . . ?
N4 C46 C45 109.6(5) . . ?
N6 C46 N4 123.6(5) . . ?
N6 C46 C45 126.6(5) . . ?
N5 C47 C48 108.7(5) . . ?
N6 C47 N5 124.5(5) . . ?
N6 C47 C48 126.7(5) . . ?
C47 C48 C55 127.2(5) . . ?
C49 C48 C47 105.5(5) . . ?
C49 C48 C55 127.2(5) . . ?
C48 C49 H49 125.1 . . ?
C48 C49 C50 109.8(5) . . ?
C50 C49 H49 125.1 . . ?
N5 C50 C49 108.9(5) . . ?
N5 C50 C51 126.1(5) . . ?
C49 C50 C51 124.7(5) . . ?
C50 C51 C52 113.1(5) . . ?
C50 C51 C53 109.3(5) . . ?
C50 C51 C54 108.8(5) . . ?
C52 C51 C54 109.2(5) . . ?
C53 C51 C52 107.5(5) . . ?
C53 C51 C54 108.8(5) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C48 117.9(5) . . ?
C60 C55 C48 123.4(5) . . ?
C60 C55 C56 118.6(6) . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.1(6) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 119.6 . . ?
C58 C57 C56 120.8(6) . . ?
C58 C57 H57 119.6 . . ?
C57 C58 H58 120.6 . . ?
C59 C58 C57 118.7(6) . . ?
C59 C58 H58 120.6 . . ?
C58 C59 H59 119.1 . . ?
C58 C59 C60 121.7(7) . . ?
C60 C59 H59 119.1 . . ?
C55 C60 C59 120.1(6) . . ?
C55 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C62 C61 C45 120.1(5) . . ?
C66 C61 C45 123.7(5) . . ?
C66 C61 C62 116.2(5) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 C61 121.2(6) . . ?
C63 C62 H62 119.4 . . ?
C62 C63 H63 120.3 . . ?
C62 C63 C64 119.4(6) . . ?
C64 C63 H63 120.3 . . ?
C63 C64 H64 120.1 . . ?
C65 C64 C63 119.7(6) . . ?
C65 C64 H64 120.1 . . ?
C64 C65 H65 119.3 . . ?
C64 C65 C66 121.4(6) . . ?
C66 C65 H65 119.3 . . ?
C61 C66 H66 119.0 . . ?
C65 C66 C61 122.0(6) . . ?
C65 C66 H66 119.0 . . ?
F3 B2 N4 108.8(5) . . ?
F3 B2 N5 109.8(4) . . ?
F4 B2 F3 110.1(5) . . ?
F4 B2 N4 109.3(4) . . ?
F4 B2 N5 112.4(5) . . ?
N4 B2 N5 106.3(4) . . ?

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 C31 C33 C20 -179.5(7) . . . . ?
N1 C15 C16 C17 -175.2(5) . . . . ?
N1 C15 C16 C23 5.1(9) . . . . ?
N2 C3 C5 C6 174.5(5) . . . . ?
N2 C3 C5 C7 55.5(7) . . . . ?
N2 C3 C5 C8 -68.5(7) . . . . ?
N3 C15 C16 C17 1.8(6) . . . . ?
N3 C15 C16 C23 -177.9(5) . . . . ?
N3 C18 C19 C20 162.3(6) . . . . ?
N3 C18 C19 C29 -23.4(10) . . . . ?
C1 C2 C3 N2 0.2(7) . . . . ?
C1 C2 C3 C5 -174.6(5) . . . . ?
C1 C9 C10 C11 -179.2(6) . . . . ?
C1 C9 C14 C13 178.7(5) . . . . ?
C2 C1 C4 N1 176.0(5) . . . . ?
C2 C1 C4 N2 -1.0(6) . . . . ?
C2 C1 C9 C10 2.7(9) . . . . ?
C2 C1 C9 C14 -176.4(6) . . . . ?
C2 C3 C5 C6 -11.5(8) . . . . ?
C2 C3 C5 C7 -130.6(6) . . . . ?
C2 C3 C5 C8 105.5(6) . . . . ?
C3 N2 C4 N1 -175.9(5) . . . . ?
C3 N2 C4 C1 1.2(6) . . . . ?
C3 N2 B1 F1 -66.0(7) . . . . ?
C3 N2 B1 F2 56.2(7) . . . . ?
C3 N2 B1 N3 174.2(5) . . . . ?
C4 N1 C15 N3 -5.7(8) . . . . ?
C4 N1 C15 C16 170.9(5) . . . . ?
C4 N2 C3 C2 -0.8(6) . . . . ?
C4 N2 C3 C5 174.0(5) . . . . ?
C4 N2 B1 F1 99.8(5) . . . . ?
C4 N2 B1 F2 -137.9(5) . . . . ?
C4 N2 B1 N3 -19.9(7) . . . . ?
C4 C1 C2 C3 0.5(6) . . . . ?
C4 C1 C9 C10 -179.9(6) . . . . ?
C4 C1 C9 C14 1.0(9) . . . . ?
C9 C1 C2 C3 178.5(5) . . . . ?
C9 C1 C4 N1 -1.9(10) . . . . ?
C9 C1 C4 N2 -178.9(5) . . . . ?
C9 C10 C11 C12 0.4(11) . . . . ?
C10 C9 C14 C13 -0.4(9) . . . . ?
C10 C11 C12 C13 -0.2(11) . . . . ?
C11 C12 C13 C14 -0.2(10) . . . . ?
C12 C13 C14 C9 0.5(9) . . . . ?
C14 C9 C10 C11 -0.1(10) . . . . ?
C15 N1 C4 N2 -0.7(8) . . . . ?
C15 N1 C4 C1 -177.2(5) . . . . ?
C15 N3 C18 C17 -2.3(6) . . . . ?
C15 N3 C18 C19 174.4(6) . . . . ?
C15 N3 B1 F1 -105.0(5) . . . . ?
C15 N3 B1 F2 135.2(5) . . . . ?
C15 N3 B1 N2 14.5(7) . . . . ?
C15 C16 C17 C18 -3.2(6) . . . . ?
C15 C16 C17 C22 176.3(6) . . . . ?
C15 C16 C23 C24 149.7(6) . . . . ?
C15 C16 C23 C28 -30.6(8) . . . . ?
C16 C17 C18 N3 3.5(6) . . . . ?
C16 C17 C18 C19 -173.5(5) . . . . ?
C16 C17 C22 C21 -147.9(6) . . . . ?
C16 C23 C24 C25 179.4(6) . . . . ?
C16 C23 C28 C27 -179.4(6) . . . . ?
C17 C16 C23 C24 -30.0(9) . . . . ?
C17 C16 C23 C28 149.7(6) . . . . ?
C17 C18 C19 C20 -21.3(8) . . . . ?
C17 C18 C19 C29 153.0(6) . . . . ?
C18 N3 C15 N1 177.5(5) . . . . ?
C18 N3 C15 C16 0.3(6) . . . . ?
C18 N3 B1 F1 74.8(7) . . . . ?
C18 N3 B1 F2 -45.1(7) . . . . ?
C18 N3 B1 N2 -165.7(5) . . . . ?
C18 C17 C22 C21 31.6(8) . . . . ?
C18 C19 C20 C21 -5.6(9) . . . . ?
C18 C19 C20 C33 175.3(6) . . . . ?
C18 C19 C29 C30 -174.0(6) . . . . ?
C19 C20 C21 C22 44.3(8) . . . . ?
C19 C20 C33 C31 -1.4(11) . . . . ?
C19 C29 C30 C31 -0.1(10) . . . . ?
C20 C19 C29 C30 0.3(9) . . . . ?
C20 C21 C22 C17 -54.8(7) . . . . ?
C21 C20 C33 C31 179.5(7) . . . . ?
C22 C17 C18 N3 -176.0(5) . . . . ?
C22 C17 C18 C19 6.9(8) . . . . ?
C23 C16 C17 C18 176.6(5) . . . . ?
C23 C16 C17 C22 -3.9(10) . . . . ?
C23 C24 C25 C26 1.3(10) . . . . ?
C24 C23 C28 C27 0.4(9) . . . . ?
C24 C25 C26 C27 -2.4(11) . . . . ?
C25 C26 C27 C28 2.4(11) . . . . ?
C26 C27 C28 C23 -1.4(10) . . . . ?
C28 C23 C24 C25 -0.3(9) . . . . ?
C29 C19 C20 C21 179.6(6) . . . . ?
C29 C19 C20 C33 0.5(10) . . . . ?
C29 C30 C31 O1 -179.6(7) . . . . ?
C29 C30 C31 C33 -0.8(10) . . . . ?
C30 C31 C33 C20 1.6(12) . . . . ?
C32 O1 C31 C30 -7.9(11) . . . . ?
C32 O1 C31 C33 173.3(7) . . . . ?
C33 C20 C21 C22 -136.5(7) . . . . ?
B1 N2 C3 C2 166.4(5) . . . . ?
B1 N2 C3 C5 -18.7(9) . . . . ?
B1 N2 C4 N1 15.2(8) . . . . ?
B1 N2 C4 C1 -167.7(5) . . . . ?
B1 N3 C15 N1 -2.7(8) . . . . ?
B1 N3 C15 C16 -179.8(5) . . . . ?
B1 N3 C18 C17 177.9(5) . . . . ?
B1 N3 C18 C19 -5.4(10) . . . . ?
O2 C42 C43 C38 -179.9(6) . . . . ?
N4 C34 C35 C36 -178.2(5) . . . . ?
N4 C34 C35 C45 5.2(6) . . . . ?
N4 C34 C39 C38 163.8(5) . . . . ?
N4 C34 C39 C40 -23.6(9) . . . . ?
N5 C47 C48 C49 -1.1(6) . . . . ?
N5 C47 C48 C55 177.1(5) . . . . ?
N5 C50 C51 C52 53.1(7) . . . . ?
N5 C50 C51 C53 172.9(5) . . . . ?
N5 C50 C51 C54 -68.4(7) . . . . ?
N6 C47 C48 C49 176.7(5) . . . . ?
N6 C47 C48 C55 -5.1(9) . . . . ?
C34 N4 C46 N6 174.6(5) . . . . ?
C34 N4 C46 C45 -0.2(6) . . . . ?
C34 N4 B2 F3 77.5(7) . . . . ?
C34 N4 B2 F4 -42.7(7) . . . . ?
C34 N4 B2 N5 -164.3(5) . . . . ?
C34 C35 C36 C37 32.6(7) . . . . ?
C34 C35 C45 C46 -5.0(6) . . . . ?
C34 C35 C45 C61 174.3(5) . . . . ?
C34 C39 C40 C41 -173.4(5) . . . . ?
C35 C34 C39 C38 -21.7(8) . . . . ?
C35 C34 C39 C40 151.0(6) . . . . ?
C35 C36 C37 C38 -56.1(7) . . . . ?
C35 C45 C46 N4 3.4(6) . . . . ?
C35 C45 C46 N6 -171.3(5) . . . . ?
C35 C45 C61 C62 -154.5(6) . . . . ?
C35 C45 C61 C66 24.6(9) . . . . ?
C36 C35 C45 C46 179.0(6) . . . . ?
C36 C35 C45 C61 -1.6(10) . . . . ?
C36 C37 C38 C39 44.3(8) . . . . ?
C36 C37 C38 C43 -134.3(6) . . . . ?
C37 C38 C39 C34 -4.9(8) . . . . ?
C37 C38 C39 C40 -178.1(6) . . . . ?
C37 C38 C43 C42 178.7(6) . . . . ?
C38 C39 C40 C41 -0.9(9) . . . . ?
C39 C34 C35 C36 6.3(8) . . . . ?
C39 C34 C35 C45 -170.3(5) . . . . ?
C39 C38 C43 C42 0.1(10) . . . . ?
C39 C40 C41 C42 0.4(9) . . . . ?
C40 C41 C42 O2 179.5(6) . . . . ?
C40 C41 C42 C43 0.3(10) . . . . ?
C41 C42 C43 C38 -0.6(10) . . . . ?
C43 C38 C39 C34 173.8(6) . . . . ?
C43 C38 C39 C40 0.6(9) . . . . ?
C44 O2 C42 C41 -2.6(10) . . . . ?
C44 O2 C42 C43 176.7(7) . . . . ?
C45 C35 C36 C37 -151.9(6) . . . . ?
C45 C61 C62 C63 177.9(6) . . . . ?
C45 C61 C66 C65 -177.5(6) . . . . ?
C46 N4 C34 C35 -3.0(6) . . . . ?
C46 N4 C34 C39 172.0(5) . . . . ?
C46 N4 B2 F3 -105.1(5) . . . . ?
C46 N4 B2 F4 134.6(5) . . . . ?
C46 N4 B2 N5 13.1(7) . . . . ?
C46 N6 C47 N5 -2.0(8) . . . . ?
C46 N6 C47 C48 -179.5(5) . . . . ?
C46 C45 C61 C62 24.8(8) . . . . ?
C46 C45 C61 C66 -156.1(6) . . . . ?
C47 N5 C50 C49 -0.1(6) . . . . ?
C47 N5 C50 C51 173.5(5) . . . . ?
C47 N5 B2 F3 99.6(5) . . . . ?
C47 N5 B2 F4 -137.4(5) . . . . ?
C47 N5 B2 N4 -17.9(6) . . . . ?
C47 N6 C46 N4 -3.8(8) . . . . ?
C47 N6 C46 C45 170.2(5) . . . . ?
C47 C48 C49 C50 1.0(6) . . . . ?
C47 C48 C55 C56 -162.3(6) . . . . ?
C47 C48 C55 C60 17.5(9) . . . . ?
C48 C49 C50 N5 -0.6(6) . . . . ?
C48 C49 C50 C51 -174.3(5) . . . . ?
C48 C55 C56 C57 179.7(6) . . . . ?
C48 C55 C60 C59 -178.3(6) . . . . ?
C49 C48 C55 C56 15.5(9) . . . . ?
C49 C48 C55 C60 -164.7(6) . . . . ?
C49 C50 C51 C52 -134.2(6) . . . . ?
C49 C50 C51 C53 -14.5(8) . . . . ?
C49 C50 C51 C54 104.2(6) . . . . ?
C50 N5 C47 N6 -177.1(5) . . . . ?
C50 N5 C47 C48 0.8(6) . . . . ?
C50 N5 B2 F3 -65.7(7) . . . . ?
C50 N5 B2 F4 57.3(7) . . . . ?
C50 N5 B2 N4 176.8(5) . . . . ?
C55 C48 C49 C50 -177.2(5) . . . . ?
C55 C56 C57 C58 -1.3(10) . . . . ?
C56 C55 C60 C59 1.6(10) . . . . ?
C56 C57 C58 C59 1.3(11) . . . . ?
C57 C58 C59 C60 0.2(11) . . . . ?
C58 C59 C60 C55 -1.7(12) . . . . ?
C60 C55 C56 C57 -0.1(9) . . . . ?
C61 C45 C46 N4 -176.0(5) . . . . ?
C61 C45 C46 N6 9.3(9) . . . . ?
C61 C62 C63 C64 0.4(9) . . . . ?
C62 C61 C66 C65 1.6(9) . . . . ?
C62 C63 C64 C65 0.0(10) . . . . ?
C63 C64 C65 C66 0.3(10) . . . . ?
C64 C65 C66 C61 -1.2(11) . . . . ?
C66 C61 C62 C63 -1.2(9) . . . . ?
B2 N4 C34 C35 174.6(5) . . . . ?
B2 N4 C34 C39 -10.3(9) . . . . ?
B2 N4 C46 N6 -3.2(8) . . . . ?
B2 N4 C46 C45 -178.1(4) . . . . ?
B2 N5 C47 N6 14.3(8) . . . . ?
B2 N5 C47 C48 -167.8(4) . . . . ?
B2 N5 C50 C49 166.7(5) . . . . ?
B2 N5 C50 C51 -19.7(9) . . . . ?

_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 1.651
_oxdiff_exptl_absorpt_empirical_full_min 0.325
