# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_2a
_database_code_depnum_ccdc_archive 'CCDC 2333069'
loop_
_audit_author_name
_audit_author_address
'Long Wang'
;Anhui Normal University
China
;
_audit_update_record             
;
2024-02-15 deposited with the CCDC.	2024-04-10 downloaded from the CCDC.
;
_audit_creation_date             2024-02-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H45 B2 F4 N5 O2'
_chemical_formula_sum            'C50 H45 B2 F4 N5 O2'
_chemical_formula_weight         845.53
_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                   12.9120(16)
_cell_length_b                   16.473(2)
_cell_length_c                   22.588(3)
_cell_angle_alpha                71.340(2)
_cell_angle_beta                 83.507(2)
_cell_angle_gamma                79.792(2)
_cell_volume                     4471.9(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5643
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      26.201
_cell_measurement_theta_min      2.325
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.088
_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_colour            'dull dark green'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1418
_diffrn_reflns_av_unetI/netI     0.1532
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32603
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         0.953
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7134
_reflns_number_total             15462
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1139
_refine_ls_number_reflns         15462
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.1584
_refine_ls_R_factor_gt           0.0819
_refine_ls_restrained_S_all      0.996
_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)+(0.1248P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2159
_refine_ls_wR_factor_ref         0.2626
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C82-O1
 1.479 with sigma of 0.02
 H82B-H80
 2.45 with sigma of 0.01
3. Rigid bond restraints
 C82, O1
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 O1, C79
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C5, C6
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C82) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.001
5.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N8(H8), C15(H15), C18(H18), C23(H23), C19(H19), C24(H24), C68(H68),
 C64(H64), C14(H14), C65(H65), C46(H46), C69(H69), C27(H27), C28(H28), C37(H37),
  C94(H94), C96(H96), C73(H73), C35(H35), C31(H31), C10(H10), C53(H53),
 C56(H56), C30(H30), C57(H57), C85(H85), C74(H74), C87(H87), C6(H6), C9(H9),
 C54(H54), C7(H7), C44(H44), C60(H60), C59(H59), C78(H78), C77(H77), C81(H81),
 C80(H80), C4(H4), C3(H3A)
5.b Fitted hexagon refined as free rotating group:
 C79(C78,C77,C76,C81,C80)
5.c Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C40(H40A,H40B,H40C), C39(H39A,H39B,H39C), C89(H89A,H89B,
 H89C), C100(H10A,H10B,H10C), C1(H1A,H1B,H1C), C32(H32A,H32B,H32C), C99(H99A,
 H99B,H99C), C98(H98A,H98B,H98C), C90(H90A,H90B,H90C), C50(H50A,H50B,H50C),
 C51(H51A,H51B,H51C), C49(H49A,H49B,H49C), C41(H41A,H41B,H41C), C91(H91A,H91B,
 H91C), C82(H82A,H82B,H82C)
;
_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
F8 F 0.25931(19) 0.04416(14) 0.70961(11) 0.0667(7) Uani 1 1 d . . . . .
F3 F 0.9427(2) 0.46534(16) 0.76121(10) 0.0720(7) Uani 1 1 d . . . . .
F4 F 0.7955(2) 0.53119(15) 0.79933(12) 0.0822(8) Uani 1 1 d . . . . .
F7 F 0.1093(2) 0.01659(15) 0.76839(11) 0.0827(8) Uani 1 1 d . . . . .
F2 F 0.5828(2) 0.63861(16) 0.61330(11) 0.0840(9) Uani 1 1 d . . . . .
F1 F 0.7470(3) 0.65336(16) 0.62554(12) 0.0900(9) Uani 1 1 d . . . . .
N4 N 0.7948(3) 0.3890(2) 0.79702(13) 0.0485(8) Uani 1 1 d . . . . .
N2 N 0.7230(3) 0.5403(2) 0.58687(13) 0.0497(8) Uani 1 1 d . . . . .
N5 N 0.9057(2) 0.41335(19) 0.87228(13) 0.0446(8) Uani 1 1 d . . . . .
N7 N 0.3078(3) 0.2190(2) 0.81743(14) 0.0517(8) Uani 1 1 d . . . . .
F6 F 0.3786(3) 0.0834(2) 0.80241(17) 0.1220(13) Uani 1 1 d . . . . .
N9 N 0.1057(3) 0.1500(2) 0.68678(14) 0.0488(8) Uani 1 1 d . . . . .
N3 N 0.7406(3) 0.4712(2) 0.69530(14) 0.0558(9) Uani 1 1 d . . . . .
H3 H 0.7442 0.5206 0.6998 0.067 Uiso 1 1 calc R U . . .
N8 N 0.2040(3) 0.1943(2) 0.74843(15) 0.0547(9) Uani 1 1 d . . . . .
H8 H 0.2495 0.1489 0.7496 0.066 Uiso 1 1 calc R U . . .
N1 N 0.6910(3) 0.6943(2) 0.51999(14) 0.0565(9) Uani 1 1 d . . . . .
F5 F 0.4715(3) 0.1922(2) 0.75879(13) 0.1144(12) Uani 1 1 d . . . . .
N6 N 0.4652(3) 0.1320(2) 0.87095(16) 0.0610(10) Uani 1 1 d . . . . .
N10 N 0.1195(3) 0.0124(2) 0.66217(15) 0.0583(9) Uani 1 1 d . . . . .
O4 O 1.0949(3) 0.7635(2) 0.87333(16) 0.0882(10) Uani 1 1 d . . . . .
O2 O 0.4591(3) -0.3324(2) 0.78689(15) 0.1012(13) Uani 1 1 d . . . . .
C16 C 0.7358(3) 0.4672(3) 0.63638(17) 0.0480(10) Uani 1 1 d . . . . .
C20 C 0.7799(3) 0.3087(2) 0.84083(16) 0.0465(10) Uani 1 1 d . . . . .
C67 C 0.2191(3) 0.2409(2) 0.78614(17) 0.0476(10) Uani 1 1 d . . . . .
C21 C 0.8312(3) 0.2778(2) 0.89490(17) 0.0490(10) Uani 1 1 d . . . . .
C13 C 0.7282(3) 0.5134(3) 0.53365(17) 0.0509(10) Uani 1 1 d . . . . .
C25 C 0.9717(3) 0.4418(3) 0.90257(18) 0.0514(10) Uani 1 1 d . . . . .
C63 C 0.0250(3) 0.1865(3) 0.64624(18) 0.0534(11) Uani 1 1 d . . . . .
C17 C 0.7400(3) 0.3999(3) 0.74840(17) 0.0515(10) Uani 1 1 d . . . . .
C12 C 0.7219(3) 0.5739(3) 0.47481(17) 0.0535(11) Uani 1 1 d . . . . .
C22 C 0.8952(3) 0.3285(3) 0.90977(17) 0.0498(10) Uani 1 1 d . . . . .
C15 C 0.7466(3) 0.3933(3) 0.61638(18) 0.0550(11) Uani 1 1 d . . . . .
H15 H 0.7553 0.3357 0.6413 0.066 Uiso 1 1 calc R U . . .
C66 C 0.1246(3) 0.2120(3) 0.70920(18) 0.0507(10) Uani 1 1 d . . . . .
C70 C 0.2993(4) 0.2731(3) 0.85541(18) 0.0542(11) Uani 1 1 d . . . . .
C18 C 0.6851(3) 0.3279(3) 0.75845(18) 0.0592(11) Uani 1 1 d . . . . .
H18 H 0.6413 0.3200 0.7314 0.071 Uiso 1 1 calc R U . . .
C33 C 0.8261(3) 0.1881(3) 0.93912(18) 0.0536(11) Uani 1 1 d . . . . .
C23 C 0.9556(3) 0.3067(3) 0.96159(18) 0.0582(11) Uani 1 1 d . . . . .
H23 H 0.9632 0.2541 0.9934 0.070 Uiso 1 1 calc R U . . .
C19 C 0.7108(3) 0.2732(3) 0.81641(18) 0.0586(11) Uani 1 1 d . . . . .
H19 H 0.6861 0.2209 0.8363 0.070 Uiso 1 1 calc R U . . .
C72 C 0.4518(4) 0.1864(3) 0.90810(19) 0.0598(12) Uani 1 1 d . . . . .
C24 C 1.0015(4) 0.3774(3) 0.95685(18) 0.0614(12) Uani 1 1 d . . . . .
H24 H 1.0454 0.3814 0.9854 0.074 Uiso 1 1 calc R U . . .
C42 C 0.7373(4) 0.5428(3) 0.41863(18) 0.0590(12) Uani 1 1 d . . . . .
C47 C 0.8382(4) 0.5105(3) 0.39975(19) 0.0592(12) Uani 1 1 d . . . . .
C68 C 0.1544(4) 0.3096(3) 0.8013(2) 0.0624(12) Uani 1 1 d . . . . .
H68 H 0.0893 0.3368 0.7856 0.075 Uiso 1 1 calc R U . . .
C83 C 0.3598(4) 0.3159(3) 0.9390(2) 0.0595(11) Uani 1 1 d . . . . .
C11 C 0.7065(3) 0.6623(3) 0.46826(18) 0.0586(11) Uani 1 1 d . . . . .
C75 C 0.5488(4) 0.0700(3) 0.8921(2) 0.0687(13) Uani 1 1 d . . . . .
C26 C 1.0034(3) 0.5292(3) 0.88431(18) 0.0547(11) Uani 1 1 d . . . . .
C64 C -0.0044(3) 0.2734(3) 0.6447(2) 0.0618(12) Uani 1 1 d . . . . .
H64 H -0.0570 0.3127 0.6213 0.074 Uiso 1 1 calc R U . . .
C14 C 0.7415(3) 0.4240(3) 0.55219(19) 0.0584(11) Uani 1 1 d . . . . .
H14 H 0.7462 0.3901 0.5258 0.070 Uiso 1 1 calc R U . . .
C71 C 0.3704(4) 0.2581(3) 0.89956(19) 0.0582(11) Uani 1 1 d . . . . .
C65 C 0.0570(3) 0.2903(3) 0.6832(2) 0.0610(12) Uani 1 1 d . . . . .
H65 H 0.0549 0.3428 0.6909 0.073 Uiso 1 1 calc R U . . .
C38 C 0.7730(4) 0.1774(3) 0.99722(19) 0.0633(12) Uani 1 1 d . . . . .
C46 C 0.8504(4) 0.4804(3) 0.3479(2) 0.0727(14) Uani 1 1 d . . . . .
H46 H 0.9174 0.4576 0.3355 0.087 Uiso 1 1 calc R U . . .
C62 C -0.0085(4) 0.1386(3) 0.6141(2) 0.0616(12) Uani 1 1 d . . . . .
C69 C 0.2045(4) 0.3293(3) 0.8433(2) 0.0605(11) Uani 1 1 d . . . . .
H69 H 0.1797 0.3732 0.8611 0.073 Uiso 1 1 calc R U . . .
C92 C -0.1009(4) 0.1768(3) 0.5741(2) 0.0629(12) Uani 1 1 d . . . . .
C27 C 1.1016(4) 0.5354(3) 0.90210(19) 0.0629(12) Uani 1 1 d . . . . .
H27 H 1.1480 0.4849 0.9187 0.075 Uiso 1 1 calc R U . . .
O3 O 0.5778(4) 1.0378(3) 0.6184(2) 0.1358(17) Uani 1 1 d . . . . .
C34 C 0.8778(4) 0.1167(3) 0.9209(2) 0.0631(12) Uani 1 1 d . . . . .
C8 C 0.6800(4) 0.7833(3) 0.4965(2) 0.0686(13) Uani 1 1 d . . . . .
C97 C -0.0882(4) 0.2215(3) 0.5112(2) 0.0743(14) Uani 1 1 d . . . . .
C55 C 0.2386(4) -0.1327(3) 0.6883(2) 0.0646(12) Uani 1 1 d . . . . .
C28 C 1.1307(4) 0.6138(3) 0.8956(2) 0.0690(13) Uani 1 1 d . . . . .
H28 H 1.1970 0.6164 0.9065 0.083 Uiso 1 1 calc R U . . .
C61 C 0.0413(4) 0.0534(3) 0.6197(2) 0.0667(13) Uani 1 1 d . . . . .
C29 C 1.0614(4) 0.6891(3) 0.8726(2) 0.0684(13) Uani 1 1 d . . . . .
C84 C 0.4084(4) 0.3910(3) 0.9177(2) 0.0680(13) Uani 1 1 d . . . . .
C52 C 0.3881(4) -0.2688(3) 0.7517(2) 0.0702(13) Uani 1 1 d . . . . .
C37 C 0.7768(4) 0.0922(4) 1.0383(2) 0.0760(15) Uani 1 1 d . . . . .
H37 H 0.7446 0.0843 1.0783 0.091 Uiso 1 1 calc R U . . .
C5 C 0.6552(4) 0.8434(3) 0.5330(2) 0.0732(13) Uani 1 1 d . U . . .
C93 C -0.2030(4) 0.1675(3) 0.6031(2) 0.0717(13) Uani 1 1 d . . . . .
C94 C -0.2877(4) 0.2033(3) 0.5662(3) 0.0816(15) Uani 1 1 d . . . . .
H94 H -0.3549 0.1964 0.5848 0.098 Uiso 1 1 calc R U . . .
C96 C -0.1787(5) 0.2560(3) 0.4770(2) 0.0806(15) Uani 1 1 d . . . . .
H96 H -0.1704 0.2854 0.4345 0.097 Uiso 1 1 calc R U . . .
C88 C 0.3017(4) 0.2973(3) 0.9960(2) 0.0698(13) Uani 1 1 d . . . . .
C45 C 0.7658(5) 0.4836(4) 0.3144(2) 0.0791(15) Uani 1 1 d . . . . .
C95 C -0.2789(5) 0.2484(3) 0.5036(3) 0.0821(16) Uani 1 1 d . . . . .
C58 C 0.1575(4) -0.0664(3) 0.6530(2) 0.0724(13) Uani 1 1 d . . . . .
C36 C 0.8244(5) 0.0217(4) 1.0228(3) 0.0796(16) Uani 1 1 d . . . . .
C73 C 0.5275(4) 0.1556(3) 0.9521(2) 0.0750(14) Uani 1 1 d . . . . .
H73 H 0.5361 0.1797 0.9830 0.090 Uiso 1 1 calc R U . . .
C35 C 0.8768(4) 0.0346(3) 0.9632(3) 0.0810(15) Uani 1 1 d . . . . .
H35 H 0.9117 -0.0132 0.9520 0.097 Uiso 1 1 calc R U . . .
C31 C 0.9398(4) 0.6050(3) 0.8587(2) 0.0706(13) Uani 1 1 d . . . . .
H31 H 0.8759 0.6032 0.8442 0.085 Uiso 1 1 calc R U . . .
C86 C 0.3362(4) 0.4288(4) 1.0103(3) 0.0845(16) Uani 1 1 d . . . . .
B2 B 0.8616(4) 0.4522(3) 0.8069(2) 0.0493(12) Uani 1 1 d . . . . .
C10 C 0.7037(4) 0.7336(3) 0.4137(2) 0.0784(15) Uani 1 1 d . . . . .
H10 H 0.7113 0.7316 0.3727 0.094 Uiso 1 1 calc R U . . .
C53 C 0.3753(4) -0.2539(3) 0.6899(2) 0.0811(15) Uani 1 1 d . . . . .
H53 H 0.4168 -0.2890 0.6685 0.097 Uiso 1 1 calc R U . . .
C56 C 0.2529(4) -0.1487(3) 0.7509(2) 0.0812(15) Uani 1 1 d . . . . .
H56 H 0.2123 -0.1132 0.7723 0.097 Uiso 1 1 calc R U . . .
C48 C 0.9337(4) 0.5046(3) 0.4343(2) 0.0720(13) Uani 1 1 d . . . . .
H48A H 0.9270 0.5541 0.4488 0.108 Uiso 1 1 calc R U . . .
H48B H 0.9958 0.5032 0.4066 0.108 Uiso 1 1 calc R U . . .
H48C H 0.9393 0.4527 0.4694 0.108 Uiso 1 1 calc R U . . .
C30 C 0.9672(4) 0.6851(3) 0.8537(2) 0.0756(14) Uani 1 1 d . . . . .
H30 H 0.9208 0.7357 0.8374 0.091 Uiso 1 1 calc R U . . .
C57 C 0.3256(5) -0.2157(3) 0.7823(2) 0.0866(17) Uani 1 1 d . . . . .
H57 H 0.3327 -0.2254 0.8246 0.104 Uiso 1 1 calc R U . . .
C43 C 0.6512(4) 0.5475(4) 0.3841(2) 0.0776(15) Uani 1 1 d . . . . .
C85 C 0.3936(4) 0.4463(3) 0.9543(3) 0.0799(15) Uani 1 1 d . . . . .
H85 H 0.4237 0.4969 0.9401 0.096 Uiso 1 1 calc R U . . .
B4 B 0.1510(4) 0.0526(3) 0.7081(2) 0.0524(12) Uani 1 1 d . . . . .
C74 C 0.5870(4) 0.0838(3) 0.9422(2) 0.0797(15) Uani 1 1 d . . . . .
H74 H 0.6434 0.0500 0.9650 0.096 Uiso 1 1 calc R U . . .
C40 C 0.9348(4) 0.1258(3) 0.8582(2) 0.0895(16) Uani 1 1 d . . . . .
H40A H 0.9739 0.0707 0.8576 0.134 Uiso 1 1 calc R U . . .
H40B H 0.9824 0.1672 0.8505 0.134 Uiso 1 1 calc R U . . .
H40C H 0.8848 0.1452 0.8264 0.134 Uiso 1 1 calc R U . . .
C39 C 0.7125(4) 0.2514(3) 1.0169(2) 0.0860(16) Uani 1 1 d . . . . .
H39A H 0.6594 0.2308 1.0489 0.129 Uiso 1 1 calc R U . . .
H39B H 0.6795 0.2938 0.9815 0.129 Uiso 1 1 calc R U . . .
H39C H 0.7596 0.2773 1.0328 0.129 Uiso 1 1 calc R U . . .
C87 C 0.2913(4) 0.3541(4) 1.0303(2) 0.0865(16) Uani 1 1 d . . . . .
H87 H 0.2523 0.3415 1.0685 0.104 Uiso 1 1 calc R U . . .
C6 C 0.5904(5) 0.8324(3) 0.5867(2) 0.0883(16) Uani 1 1 d . U . . .
H6 H 0.5637 0.7804 0.6040 0.106 Uiso 1 1 calc R U . . .
C9 C 0.6879(4) 0.8060(3) 0.4316(2) 0.0874(17) Uani 1 1 d . . . . .
H9 H 0.6831 0.8624 0.4046 0.105 Uiso 1 1 calc R U . . .
C54 C 0.3010(4) -0.1870(3) 0.6588(2) 0.0847(16) Uani 1 1 d . . . . .
H54 H 0.2929 -0.1783 0.6167 0.102 Uiso 1 1 calc R U . . .
C7 C 0.5630(5) 0.8967(4) 0.6166(3) 0.0892(16) Uani 1 1 d . . . . .
H7 H 0.5186 0.8875 0.6528 0.107 Uiso 1 1 calc R U . . .
B1 B 0.6864(4) 0.6339(3) 0.5883(2) 0.0552(13) Uani 1 1 d . . . . .
C44 C 0.6691(5) 0.5176(4) 0.3332(2) 0.0925(18) Uani 1 1 d . . . . .
H44 H 0.6120 0.5207 0.3105 0.111 Uiso 1 1 calc R U . . .
C60 C 0.0305(5) -0.0007(4) 0.5855(3) 0.0974(19) Uani 1 1 d . . . . .
H60 H -0.0167 0.0106 0.5546 0.117 Uiso 1 1 calc R U . . .
C2 C 0.6009(5) 0.9705(4) 0.5926(3) 0.1008(19) Uani 1 1 d . . . . .
O1 O 0.7305(5) -0.1989(4) 0.7933(3) 0.1740(19) Uani 1 1 d D U . . .
C89 C 0.2492(5) 0.2171(4) 1.0190(2) 0.0985(18) Uani 1 1 d . . . . .
H89A H 0.2112 0.2149 1.0584 0.148 Uiso 1 1 calc R U . . .
H89B H 0.3019 0.1667 1.0242 0.148 Uiso 1 1 calc R U . . .
H89C H 0.2012 0.2187 0.9891 0.148 Uiso 1 1 calc R U . . .
C59 C 0.1027(5) -0.0739(4) 0.6058(3) 0.107(2) Uani 1 1 d . . . . .
H59 H 0.1134 -0.1211 0.5905 0.128 Uiso 1 1 calc R U . . .
B3 B 0.4080(5) 0.1539(4) 0.8104(3) 0.0734(17) Uani 1 1 d . . . . .
C100 C -0.3730(5) 0.2898(4) 0.4655(3) 0.113(2) Uani 1 1 d . . . . .
H10A H -0.4139 0.2461 0.4662 0.170 Uiso 1 1 calc R U . . .
H10B H -0.3499 0.3179 0.4231 0.170 Uiso 1 1 calc R U . . .
H10C H -0.4155 0.3318 0.4828 0.170 Uiso 1 1 calc R U . . .
C1 C 0.5143(5) 1.0267(4) 0.6734(3) 0.109(2) Uani 1 1 d . . . . .
H1A H 0.4487 1.0111 0.6678 0.164 Uiso 1 1 calc R U . . .
H1B H 0.5008 1.0799 0.6839 0.164 Uiso 1 1 calc R U . . .
H1C H 0.5494 0.9817 0.7066 0.164 Uiso 1 1 calc R U . . .
C32 C 1.0233(5) 0.8412(4) 0.8564(3) 0.111(2) Uani 1 1 d . . . . .
H32A H 1.0056 0.8539 0.8139 0.167 Uiso 1 1 calc R U . . .
H32B H 1.0550 0.8877 0.8602 0.167 Uiso 1 1 calc R U . . .
H32C H 0.9606 0.8350 0.8836 0.167 Uiso 1 1 calc R U . . .
C99 C -0.2180(5) 0.1207(4) 0.6714(3) 0.108(2) Uani 1 1 d . . . . .
H99A H -0.1861 0.0612 0.6796 0.162 Uiso 1 1 calc R U . . .
H99B H -0.2920 0.1233 0.6833 0.162 Uiso 1 1 calc R U . . .
H99C H -0.1857 0.1474 0.6950 0.162 Uiso 1 1 calc R U . . .
C98 C 0.0185(5) 0.2339(4) 0.4804(3) 0.112(2) Uani 1 1 d . . . . .
H98A H 0.0499 0.2684 0.4985 0.168 Uiso 1 1 calc R U . . .
H98B H 0.0125 0.2628 0.4364 0.168 Uiso 1 1 calc R U . . .
H98C H 0.0618 0.1785 0.4865 0.168 Uiso 1 1 calc R U . . .
C90 C 0.4728(5) 0.4118(4) 0.8574(3) 0.108(2) Uani 1 1 d . . . . .
H90A H 0.5032 0.3592 0.8484 0.163 Uiso 1 1 calc R U . . .
H90B H 0.5281 0.4421 0.8605 0.163 Uiso 1 1 calc R U . . .
H90C H 0.4289 0.4477 0.8244 0.163 Uiso 1 1 calc R U . . .
C50 C 0.7844(6) 0.4476(4) 0.2591(2) 0.119(2) Uani 1 1 d . . . . .
H50A H 0.7865 0.3859 0.2740 0.179 Uiso 1 1 calc R U . . .
H50B H 0.8503 0.4611 0.2370 0.179 Uiso 1 1 calc R U . . .
H50C H 0.7282 0.4732 0.2313 0.179 Uiso 1 1 calc R U . . .
C51 C 0.5343(5) -0.3799(4) 0.7545(3) 0.114(2) Uani 1 1 d . . . . .
H51A H 0.5783 -0.3415 0.7259 0.171 Uiso 1 1 calc R U . . .
H51B H 0.4983 -0.4054 0.7317 0.171 Uiso 1 1 calc R U . . .
H51C H 0.5772 -0.4248 0.7841 0.171 Uiso 1 1 calc R U . . .
C79 C 0.6771(4) -0.1339(2) 0.8158(2) 0.125(2) Uani 1 1 d G U . . .
C78 C 0.7375(3) -0.0720(3) 0.81595(19) 0.118(2) Uani 1 1 d G . . . .
H78 H 0.8071 -0.0754 0.7997 0.142 Uiso 1 1 calc R U . . .
C77 C 0.6940(3) -0.0051(2) 0.84029(19) 0.0986(18) Uani 1 1 d G . . . .
H77 H 0.7344 0.0363 0.8404 0.118 Uiso 1 1 calc R U . . .
C76 C 0.5900(3) -0.0001(2) 0.86454(16) 0.0731(14) Uani 1 1 d G . . . .
C81 C 0.5296(2) -0.0620(3) 0.86444(18) 0.0900(16) Uani 1 1 d G . . . .
H81 H 0.4600 -0.0586 0.8807 0.108 Uiso 1 1 calc R U . . .
C80 C 0.5731(4) -0.1289(2) 0.8401(2) 0.113(2) Uani 1 1 d G . . . .
H80 H 0.5327 -0.1703 0.8400 0.136 Uiso 1 1 calc DR U . . .
C49 C 0.5408(5) 0.5813(6) 0.4043(3) 0.138(3) Uani 1 1 d . . . . .
H49A H 0.5247 0.6421 0.3825 0.208 Uiso 1 1 calc R U . . .
H49B H 0.5362 0.5725 0.4486 0.208 Uiso 1 1 calc R U . . .
H49C H 0.4914 0.5509 0.3946 0.208 Uiso 1 1 calc R U . . .
C4 C 0.6912(6) 0.9232(4) 0.5091(3) 0.126(2) Uani 1 1 d . . . . .
H4 H 0.7346 0.9336 0.4725 0.152 Uiso 1 1 calc R U . . .
C41 C 0.8219(5) -0.0685(3) 1.0677(3) 0.123(2) Uani 1 1 d . . . . .
H41A H 0.8804 -0.1073 1.0572 0.184 Uiso 1 1 calc R U . . .
H41B H 0.7571 -0.0876 1.0648 0.184 Uiso 1 1 calc R U . . .
H41C H 0.8266 -0.0678 1.1097 0.184 Uiso 1 1 calc R U . . .
C91 C 0.3217(5) 0.4925(5) 1.0476(3) 0.128(3) Uani 1 1 d . . . . .
H91A H 0.3624 0.4684 1.0839 0.192 Uiso 1 1 calc R U . . .
H91B H 0.2485 0.5038 1.0605 0.192 Uiso 1 1 calc R U . . .
H91C H 0.3449 0.5457 1.0221 0.192 Uiso 1 1 calc R U . . .
C3 C 0.6652(6) 0.9869(4) 0.5372(4) 0.142(3) Uani 1 1 d . . . . .
H3A H 0.6898 1.0398 0.5199 0.170 Uiso 1 1 calc R U . . .
C82 C 0.6636(9) -0.2552(7) 0.7872(5) 0.230(3) Uani 1 1 d D U . . .
H82A H 0.5972 -0.2222 0.7729 0.344 Uiso 1 1 calc R U . . .
H82B H 0.6523 -0.2975 0.8271 0.344 Uiso 1 1 calc DR U . . .
H82C H 0.6961 -0.2842 0.7576 0.344 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
F8 B4 1.384(5) . ?
F3 B2 1.379(5) . ?
F4 B2 1.395(5) . ?
F7 B4 1.388(5) . ?
F2 B1 1.391(6) . ?
F1 B1 1.353(6) . ?
N4 C20 1.406(4) . ?
N4 C17 1.320(5) . ?
N4 B2 1.545(6) . ?
N2 C16 1.355(4) . ?
N2 C13 1.399(5) . ?
N2 B1 1.540(6) . ?
N5 C25 1.375(5) . ?
N5 C22 1.404(5) . ?
N5 B2 1.541(5) . ?
N7 C67 1.347(5) . ?
N7 C70 1.406(5) . ?
N7 B3 1.555(7) . ?
F6 B3 1.353(6) . ?
N9 C63 1.388(5) . ?
N9 C66 1.343(5) . ?
N9 B4 1.544(5) . ?
N3 H3 0.8600 . ?
N3 C16 1.362(5) . ?
N3 C17 1.385(5) . ?
N8 H8 0.8600 . ?
N8 C67 1.365(5) . ?
N8 C66 1.362(5) . ?
N1 C11 1.409(5) . ?
N1 C8 1.378(5) . ?
N1 B1 1.547(5) . ?
F5 B3 1.388(7) . ?
N6 C72 1.390(5) . ?
N6 C75 1.360(5) . ?
N6 B3 1.538(7) . ?
N10 C61 1.399(5) . ?
N10 C58 1.376(5) . ?
N10 B4 1.520(6) . ?
O4 C29 1.376(5) . ?
O4 C32 1.409(6) . ?
O2 C52 1.364(5) . ?
O2 C51 1.424(6) . ?
C16 C15 1.409(5) . ?
C20 C21 1.362(5) . ?
C20 C19 1.395(5) . ?
C67 C68 1.395(5) . ?
C21 C22 1.407(5) . ?
C21 C33 1.504(5) . ?
C13 C12 1.384(5) . ?
C13 C14 1.381(5) . ?
C25 C24 1.381(5) . ?
C25 C26 1.485(6) . ?
C63 C64 1.405(6) . ?
C63 C62 1.377(6) . ?
C17 C18 1.431(6) . ?
C12 C42 1.496(6) . ?
C12 C11 1.395(6) . ?
C22 C23 1.395(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.380(5) . ?
C66 C65 1.416(6) . ?
C70 C71 1.367(6) . ?
C70 C69 1.393(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.369(5) . ?
C33 C38 1.384(6) . ?
C33 C34 1.403(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.367(6) . ?
C19 H19 0.9300 . ?
C72 C71 1.413(6) . ?
C72 C73 1.387(6) . ?
C24 H24 0.9300 . ?
C42 C47 1.391(6) . ?
C42 C43 1.406(6) . ?
C47 C46 1.394(6) . ?
C47 C48 1.506(6) . ?
C68 H68 0.9300 . ?
C68 C69 1.353(6) . ?
C83 C71 1.480(6) . ?
C83 C84 1.407(6) . ?
C83 C88 1.388(6) . ?
C11 C10 1.404(6) . ?
C75 C74 1.380(6) . ?
C75 C76 1.473(6) . ?
C26 C27 1.402(6) . ?
C26 C31 1.359(6) . ?
C64 H64 0.9300 . ?
C64 C65 1.360(6) . ?
C14 H14 0.9300 . ?
C65 H65 0.9300 . ?
C38 C37 1.410(6) . ?
C38 C39 1.491(7) . ?
C46 H46 0.9300 . ?
C46 C45 1.383(7) . ?
C62 C92 1.501(6) . ?
C62 C61 1.407(6) . ?
C69 H69 0.9300 . ?
C92 C97 1.382(6) . ?
C92 C93 1.414(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.367(6) . ?
O3 C2 1.383(6) . ?
O3 C1 1.389(6) . ?
C34 C35 1.385(6) . ?
C34 C40 1.495(6) . ?
C8 C5 1.454(6) . ?
C8 C9 1.388(6) . ?
C97 C96 1.404(7) . ?
C97 C98 1.488(8) . ?
C55 C58 1.467(6) . ?
C55 C56 1.380(6) . ?
C55 C54 1.377(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(7) . ?
C61 C60 1.386(6) . ?
C29 C30 1.354(6) . ?
C84 C85 1.391(6) . ?
C84 C90 1.486(7) . ?
C52 C53 1.363(6) . ?
C52 C57 1.380(6) . ?
C37 H37 0.9300 . ?
C37 C36 1.344(7) . ?
C5 C6 1.374(7) . ?
C5 C4 1.394(8) . ?
C93 C94 1.379(6) . ?
C93 C99 1.496(7) . ?
C94 H94 0.9300 . ?
C94 C95 1.372(7) . ?
C96 H96 0.9300 . ?
C96 C95 1.373(7) . ?
C88 C87 1.372(7) . ?
C88 C89 1.508(7) . ?
C45 C44 1.356(7) . ?
C45 C50 1.525(7) . ?
C95 C100 1.501(7) . ?
C58 C59 1.391(7) . ?
C36 C35 1.406(7) . ?
C36 C41 1.510(7) . ?
C73 H73 0.9300 . ?
C73 C74 1.360(7) . ?
C35 H35 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.393(6) . ?
C86 C85 1.365(7) . ?
C86 C87 1.377(7) . ?
C86 C91 1.520(7) . ?
C10 H10 0.9300 . ?
C10 C9 1.353(7) . ?
C53 H53 0.9300 . ?
C53 C54 1.383(6) . ?
C56 H56 0.9300 . ?
C56 C57 1.372(6) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C30 H30 0.9300 . ?
C57 H57 0.9300 . ?
C43 C44 1.370(7) . ?
C43 C49 1.512(7) . ?
C85 H85 0.9300 . ?
C74 H74 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C87 H87 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.405(7) . ?
C9 H9 0.9300 . ?
C54 H54 0.9300 . ?
C7 H7 0.9300 . ?
C7 C2 1.319(7) . ?
C44 H44 0.9300 . ?
C60 H60 0.9300 . ?
C60 C59 1.371(7) . ?
C2 C3 1.398(8) . ?
O1 C79 1.374(6) . ?
O1 C82 1.421(10) . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C59 H59 0.9300 . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C79 C78 1.3900 . ?
C79 C80 1.3900 . ?
C78 H78 0.9300 . ?
C78 C77 1.3900 . ?
C77 H77 0.9300 . ?
C77 C76 1.3900 . ?
C76 C81 1.3900 . ?
C81 H81 0.9300 . ?
C81 C80 1.3900 . ?
C80 H80 0.9300 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C3 1.367(8) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C3 H3A 0.9300 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?

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
C20 N4 B2 124.6(3) . . ?
C17 N4 C20 107.6(3) . . ?
C17 N4 B2 127.7(3) . . ?
C16 N2 C13 106.5(3) . . ?
C16 N2 B1 127.5(3) . . ?
C13 N2 B1 124.8(3) . . ?
C25 N5 C22 105.6(3) . . ?
C25 N5 B2 131.9(3) . . ?
C22 N5 B2 121.8(3) . . ?
C67 N7 C70 106.9(3) . . ?
C67 N7 B3 128.8(4) . . ?
C70 N7 B3 124.0(4) . . ?
C63 N9 B4 124.4(3) . . ?
C66 N9 C63 107.3(3) . . ?
C66 N9 B4 127.8(3) . . ?
C16 N3 H3 118.3 . . ?
C16 N3 C17 123.3(3) . . ?
C17 N3 H3 118.3 . . ?
C67 N8 H8 116.5 . . ?
C66 N8 H8 116.5 . . ?
C66 N8 C67 126.9(3) . . ?
C11 N1 B1 122.3(3) . . ?
C8 N1 C11 107.0(3) . . ?
C8 N1 B1 130.7(4) . . ?
C72 N6 B3 123.0(4) . . ?
C75 N6 C72 106.7(4) . . ?
C75 N6 B3 129.2(4) . . ?
C61 N10 B4 123.3(4) . . ?
C58 N10 C61 106.9(3) . . ?
C58 N10 B4 129.8(4) . . ?
C29 O4 C32 117.6(4) . . ?
C52 O2 C51 116.9(4) . . ?
N2 C16 N3 121.0(4) . . ?
N2 C16 C15 110.4(3) . . ?
N3 C16 C15 128.5(3) . . ?
C21 C20 N4 121.0(4) . . ?
C21 C20 C19 131.5(4) . . ?
C19 C20 N4 107.5(3) . . ?
N7 C67 N8 119.0(3) . . ?
N7 C67 C68 110.1(4) . . ?
N8 C67 C68 130.8(4) . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 C33 122.0(4) . . ?
C22 C21 C33 117.6(3) . . ?
C12 C13 N2 120.2(4) . . ?
C14 C13 N2 108.6(3) . . ?
C14 C13 C12 131.1(4) . . ?
N5 C25 C24 109.8(4) . . ?
N5 C25 C26 127.3(4) . . ?
C24 C25 C26 122.8(4) . . ?
N9 C63 C64 107.9(4) . . ?
C62 C63 N9 120.2(4) . . ?
C62 C63 C64 131.8(4) . . ?
N4 C17 N3 122.7(4) . . ?
N4 C17 C18 110.6(3) . . ?
N3 C17 C18 126.7(4) . . ?
C13 C12 C42 118.8(4) . . ?
C13 C12 C11 120.3(4) . . ?
C11 C12 C42 120.9(3) . . ?
N5 C22 C21 122.7(3) . . ?
C23 C22 N5 109.0(4) . . ?
C23 C22 C21 128.2(4) . . ?
C16 C15 H15 127.1 . . ?
C14 C15 C16 105.8(3) . . ?
C14 C15 H15 127.1 . . ?
N9 C66 N8 119.5(3) . . ?
N9 C66 C65 110.2(4) . . ?
N8 C66 C65 130.3(4) . . ?
C71 C70 N7 120.5(4) . . ?
C71 C70 C69 131.9(4) . . ?
C69 C70 N7 107.0(4) . . ?
C17 C18 H18 127.4 . . ?
C19 C18 C17 105.3(4) . . ?
C19 C18 H18 127.4 . . ?
C38 C33 C21 119.8(4) . . ?
C38 C33 C34 121.3(4) . . ?
C34 C33 C21 118.9(4) . . ?
C22 C23 H23 126.5 . . ?
C24 C23 C22 107.1(4) . . ?
C24 C23 H23 126.5 . . ?
C20 C19 H19 125.5 . . ?
C18 C19 C20 109.0(4) . . ?
C18 C19 H19 125.5 . . ?
N6 C72 C71 122.0(4) . . ?
C73 C72 N6 108.2(4) . . ?
C73 C72 C71 129.7(4) . . ?
C25 C24 H24 125.7 . . ?
C23 C24 C25 108.5(4) . . ?
C23 C24 H24 125.7 . . ?
C47 C42 C12 119.5(4) . . ?
C47 C42 C43 119.8(4) . . ?
C43 C42 C12 120.7(4) . . ?
C42 C47 C46 118.5(4) . . ?
C42 C47 C48 122.4(4) . . ?
C46 C47 C48 119.0(4) . . ?
C67 C68 H68 126.6 . . ?
C69 C68 C67 106.8(4) . . ?
C69 C68 H68 126.6 . . ?
C84 C83 C71 119.1(4) . . ?
C88 C83 C71 120.7(4) . . ?
C88 C83 C84 120.1(4) . . ?
C12 C11 N1 122.6(3) . . ?
C12 C11 C10 129.6(4) . . ?
C10 C11 N1 107.8(4) . . ?
N6 C75 C74 109.4(5) . . ?
N6 C75 C76 124.0(4) . . ?
C74 C75 C76 126.6(4) . . ?
C27 C26 C25 117.5(4) . . ?
C31 C26 C25 125.1(4) . . ?
C31 C26 C27 116.8(4) . . ?
C63 C64 H64 125.8 . . ?
C65 C64 C63 108.4(4) . . ?
C65 C64 H64 125.8 . . ?
C13 C14 H14 125.6 . . ?
C15 C14 C13 108.7(4) . . ?
C15 C14 H14 125.6 . . ?
C70 C71 C72 119.8(4) . . ?
C70 C71 C83 119.5(4) . . ?
C72 C71 C83 120.7(4) . . ?
C66 C65 H65 126.9 . . ?
C64 C65 C66 106.2(4) . . ?
C64 C65 H65 126.9 . . ?
C33 C38 C37 117.2(5) . . ?
C33 C38 C39 122.8(4) . . ?
C37 C38 C39 120.0(4) . . ?
C47 C46 H46 119.1 . . ?
C45 C46 C47 121.9(5) . . ?
C45 C46 H46 119.1 . . ?
C63 C62 C92 119.5(4) . . ?
C63 C62 C61 120.7(4) . . ?
C61 C62 C92 119.8(4) . . ?
C70 C69 H69 125.5 . . ?
C68 C69 C70 109.1(4) . . ?
C68 C69 H69 125.5 . . ?
C97 C92 C62 121.7(5) . . ?
C97 C92 C93 120.4(4) . . ?
C93 C92 C62 117.9(4) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.5(4) . . ?
C28 C27 H27 119.3 . . ?
C2 O3 C1 118.9(5) . . ?
C33 C34 C40 122.7(4) . . ?
C35 C34 C33 118.3(5) . . ?
C35 C34 C40 119.0(5) . . ?
N1 C8 C5 125.9(4) . . ?
N1 C8 C9 108.1(4) . . ?
C9 C8 C5 125.7(4) . . ?
C92 C97 C96 118.4(5) . . ?
C92 C97 C98 121.0(5) . . ?
C96 C97 C98 120.6(5) . . ?
C56 C55 C58 124.5(4) . . ?
C54 C55 C58 118.5(4) . . ?
C54 C55 C56 116.9(4) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(5) . . ?
C29 C28 H28 120.0 . . ?
N10 C61 C62 121.1(4) . . ?
C60 C61 N10 109.0(4) . . ?
C60 C61 C62 129.7(5) . . ?
O4 C29 C28 115.0(5) . . ?
C30 C29 O4 125.2(5) . . ?
C30 C29 C28 119.7(5) . . ?
C83 C84 C90 121.5(4) . . ?
C85 C84 C83 118.1(4) . . ?
C85 C84 C90 120.4(5) . . ?
O2 C52 C57 116.0(4) . . ?
C53 C52 O2 125.4(4) . . ?
C53 C52 C57 118.5(4) . . ?
C38 C37 H37 118.2 . . ?
C36 C37 C38 123.6(5) . . ?
C36 C37 H37 118.2 . . ?
C6 C5 C8 125.8(4) . . ?
C6 C5 C4 115.9(5) . . ?
C4 C5 C8 118.0(5) . . ?
C92 C93 C99 121.0(4) . . ?
C94 C93 C92 117.7(5) . . ?
C94 C93 C99 121.4(5) . . ?
C93 C94 H94 118.0 . . ?
C95 C94 C93 124.0(5) . . ?
C95 C94 H94 118.0 . . ?
C97 C96 H96 118.6 . . ?
C95 C96 C97 122.8(5) . . ?
C95 C96 H96 118.6 . . ?
C83 C88 C89 120.3(4) . . ?
C87 C88 C83 118.8(5) . . ?
C87 C88 C89 120.9(5) . . ?
C46 C45 C50 119.1(6) . . ?
C44 C45 C46 117.9(4) . . ?
C44 C45 C50 123.0(6) . . ?
C94 C95 C96 116.8(5) . . ?
C94 C95 C100 122.6(6) . . ?
C96 C95 C100 120.6(6) . . ?
N10 C58 C55 126.1(4) . . ?
N10 C58 C59 108.1(4) . . ?
C59 C58 C55 125.7(5) . . ?
C37 C36 C35 117.8(4) . . ?
C37 C36 C41 121.4(6) . . ?
C35 C36 C41 120.9(6) . . ?
C72 C73 H73 126.1 . . ?
C74 C73 C72 107.7(4) . . ?
C74 C73 H73 126.1 . . ?
C34 C35 C36 121.7(5) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C26 C31 H31 119.0 . . ?
C26 C31 C30 122.1(5) . . ?
C30 C31 H31 119.0 . . ?
C85 C86 C87 118.2(5) . . ?
C85 C86 C91 119.6(5) . . ?
C87 C86 C91 122.2(5) . . ?
F3 B2 F4 107.9(3) . . ?
F3 B2 N4 109.8(3) . . ?
F3 B2 N5 110.4(3) . . ?
F4 B2 N4 106.7(4) . . ?
F4 B2 N5 113.2(3) . . ?
N5 B2 N4 108.7(3) . . ?
C11 C10 H10 126.3 . . ?
C9 C10 C11 107.4(4) . . ?
C9 C10 H10 126.3 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.4(5) . . ?
C54 C53 H53 119.8 . . ?
C55 C56 H56 119.2 . . ?
C57 C56 C55 121.6(5) . . ?
C57 C56 H56 119.2 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C29 C30 C31 119.8(5) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C52 C57 H57 119.6 . . ?
C56 C57 C52 120.7(5) . . ?
C56 C57 H57 119.6 . . ?
C42 C43 C49 120.6(4) . . ?
C44 C43 C42 118.5(5) . . ?
C44 C43 C49 120.8(5) . . ?
C84 C85 H85 118.9 . . ?
C86 C85 C84 122.2(5) . . ?
C86 C85 H85 118.9 . . ?
F8 B4 F7 108.6(4) . . ?
F8 B4 N9 108.7(3) . . ?
F8 B4 N10 112.1(4) . . ?
F7 B4 N9 107.8(3) . . ?
F7 B4 N10 111.9(4) . . ?
N10 B4 N9 107.6(3) . . ?
C75 C74 H74 126.0 . . ?
C73 C74 C75 107.9(4) . . ?
C73 C74 H74 126.0 . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C88 C87 C86 122.5(5) . . ?
C88 C87 H87 118.7 . . ?
C86 C87 H87 118.7 . . ?
C5 C6 H6 118.8 . . ?
C5 C6 C7 122.5(5) . . ?
C7 C6 H6 118.8 . . ?
C8 C9 H9 125.1 . . ?
C10 C9 C8 109.7(4) . . ?
C10 C9 H9 125.1 . . ?
C55 C54 C53 121.9(5) . . ?
C55 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
C6 C7 H7 120.5 . . ?
C2 C7 C6 119.1(5) . . ?
C2 C7 H7 120.5 . . ?
F2 B1 N2 107.5(4) . . ?
F2 B1 N1 109.8(4) . . ?
F1 B1 F2 108.9(4) . . ?
F1 B1 N2 110.1(4) . . ?
F1 B1 N1 112.8(4) . . ?
N2 B1 N1 107.6(3) . . ?
C45 C44 C43 123.3(5) . . ?
C45 C44 H44 118.3 . . ?
C43 C44 H44 118.3 . . ?
C61 C60 H60 126.6 . . ?
C59 C60 C61 106.9(5) . . ?
C59 C60 H60 126.6 . . ?
O3 C2 C3 115.2(5) . . ?
C7 C2 O3 123.3(6) . . ?
C7 C2 C3 121.5(6) . . ?
C79 O1 C82 112.8(7) . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C58 C59 H59 125.5 . . ?
C60 C59 C58 109.1(5) . . ?
C60 C59 H59 125.5 . . ?
F6 B3 N7 109.2(5) . . ?
F6 B3 F5 109.1(5) . . ?
F6 B3 N6 112.5(4) . . ?
F5 B3 N7 110.1(4) . . ?
F5 B3 N6 110.4(5) . . ?
N6 B3 N7 105.5(4) . . ?
C95 C100 H10A 109.5 . . ?
C95 C100 H10B 109.5 . . ?
C95 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O3 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O4 C32 H32A 109.5 . . ?
O4 C32 H32B 109.5 . . ?
O4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C93 C99 H99A 109.5 . . ?
C93 C99 H99B 109.5 . . ?
C93 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C84 C90 H90A 109.5 . . ?
C84 C90 H90B 109.5 . . ?
C84 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O2 C51 H51A 109.5 . . ?
O2 C51 H51B 109.5 . . ?
O2 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O1 C79 C78 114.4(5) . . ?
O1 C79 C80 125.5(5) . . ?
C78 C79 C80 120.0 . . ?
C79 C78 H78 120.0 . . ?
C79 C78 C77 120.0 . . ?
C77 C78 H78 120.0 . . ?
C78 C77 H77 120.0 . . ?
C76 C77 C78 120.0 . . ?
C76 C77 H77 120.0 . . ?
C77 C76 C75 118.0(3) . . ?
C77 C76 C81 120.0 . . ?
C81 C76 C75 122.0(3) . . ?
C76 C81 H81 120.0 . . ?
C80 C81 C76 120.0 . . ?
C80 C81 H81 120.0 . . ?
C79 C80 H80 120.0 . . ?
C81 C80 C79 120.0 . . ?
C81 C80 H80 120.0 . . ?
C43 C49 H49A 109.5 . . ?
C43 C49 H49B 109.5 . . ?
C43 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C5 C4 H4 118.7 . . ?
C3 C4 C5 122.6(6) . . ?
C3 C4 H4 118.7 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C86 C91 H91A 109.5 . . ?
C86 C91 H91B 109.5 . . ?
C86 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C2 C3 H3A 120.8 . . ?
C4 C3 C2 118.4(6) . . ?
C4 C3 H3A 120.8 . . ?
O1 C82 H82A 109.5 . . ?
O1 C82 H82B 109.5 . . ?
O1 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?

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
N4 C20 C21 C22 4.0(6) . . . . ?
N4 C20 C21 C33 -173.1(4) . . . . ?
N4 C20 C19 C18 1.7(5) . . . . ?
N4 C17 C18 C19 0.0(5) . . . . ?
N2 C16 C15 C14 0.9(5) . . . . ?
N2 C13 C12 C42 174.7(4) . . . . ?
N2 C13 C12 C11 -2.4(6) . . . . ?
N2 C13 C14 C15 -1.0(5) . . . . ?
N5 C25 C24 C23 0.5(5) . . . . ?
N5 C25 C26 C27 -152.1(4) . . . . ?
N5 C25 C26 C31 36.7(6) . . . . ?
N5 C22 C23 C24 0.9(5) . . . . ?
N7 C67 C68 C69 -0.6(5) . . . . ?
N7 C70 C71 C72 -1.5(6) . . . . ?
N7 C70 C71 C83 -180.0(4) . . . . ?
N7 C70 C69 C68 1.9(5) . . . . ?
N9 C63 C64 C65 0.3(5) . . . . ?
N9 C63 C62 C92 175.6(4) . . . . ?
N9 C63 C62 C61 -2.7(6) . . . . ?
N9 C66 C65 C64 0.6(5) . . . . ?
N3 C16 C15 C14 -176.7(4) . . . . ?
N3 C17 C18 C19 178.3(4) . . . . ?
N8 C67 C68 C69 176.8(4) . . . . ?
N8 C66 C65 C64 176.9(4) . . . . ?
N1 C11 C10 C9 0.4(6) . . . . ?
N1 C8 C5 C6 -34.7(8) . . . . ?
N1 C8 C5 C4 152.0(6) . . . . ?
N1 C8 C9 C10 -0.1(6) . . . . ?
N6 C72 C71 C70 2.9(6) . . . . ?
N6 C72 C71 C83 -178.6(4) . . . . ?
N6 C72 C73 C74 0.4(5) . . . . ?
N6 C75 C74 C73 -0.6(6) . . . . ?
N6 C75 C76 C77 119.9(4) . . . . ?
N6 C75 C76 C81 -62.5(5) . . . . ?
N10 C61 C60 C59 -1.0(7) . . . . ?
N10 C58 C59 C60 -0.2(7) . . . . ?
O4 C29 C30 C31 -176.2(4) . . . . ?
O2 C52 C53 C54 -179.6(5) . . . . ?
O2 C52 C57 C56 178.8(5) . . . . ?
C16 N2 C13 C12 -177.4(4) . . . . ?
C16 N2 C13 C14 1.5(4) . . . . ?
C16 N2 B1 F2 -65.1(5) . . . . ?
C16 N2 B1 F1 53.3(6) . . . . ?
C16 N2 B1 N1 176.7(4) . . . . ?
C16 N3 C17 N4 144.3(4) . . . . ?
C16 N3 C17 C18 -33.8(6) . . . . ?
C16 C15 C14 C13 0.1(5) . . . . ?
C20 N4 C17 N3 -177.3(3) . . . . ?
C20 N4 C17 C18 1.0(4) . . . . ?
C20 N4 B2 F3 119.6(4) . . . . ?
C20 N4 B2 F4 -123.7(4) . . . . ?
C20 N4 B2 N5 -1.3(5) . . . . ?
C20 C21 C22 N5 3.2(6) . . . . ?
C20 C21 C22 C23 -177.9(4) . . . . ?
C20 C21 C33 C38 -111.3(5) . . . . ?
C20 C21 C33 C34 70.1(5) . . . . ?
C67 N7 C70 C71 170.5(4) . . . . ?
C67 N7 C70 C69 -2.2(4) . . . . ?
C67 N7 B3 F6 -40.1(7) . . . . ?
C67 N7 B3 F5 79.6(6) . . . . ?
C67 N7 B3 N6 -161.3(4) . . . . ?
C67 N8 C66 N9 -164.0(4) . . . . ?
C67 N8 C66 C65 20.0(7) . . . . ?
C67 C68 C69 C70 -0.8(5) . . . . ?
C21 C20 C19 C18 -176.6(4) . . . . ?
C21 C22 C23 C24 -178.2(4) . . . . ?
C21 C33 C38 C37 -175.9(4) . . . . ?
C21 C33 C38 C39 4.7(6) . . . . ?
C21 C33 C34 C35 176.9(4) . . . . ?
C21 C33 C34 C40 -2.2(6) . . . . ?
C13 N2 C16 N3 176.3(4) . . . . ?
C13 N2 C16 C15 -1.5(4) . . . . ?
C13 N2 B1 F2 100.9(4) . . . . ?
C13 N2 B1 F1 -140.7(4) . . . . ?
C13 N2 B1 N1 -17.3(6) . . . . ?
C13 C12 C42 C47 -74.7(5) . . . . ?
C13 C12 C42 C43 106.7(5) . . . . ?
C13 C12 C11 N1 -3.5(6) . . . . ?
C13 C12 C11 C10 176.1(5) . . . . ?
C25 N5 C22 C21 178.6(4) . . . . ?
C25 N5 C22 C23 -0.6(4) . . . . ?
C25 N5 B2 F3 56.9(5) . . . . ?
C25 N5 B2 F4 -64.2(6) . . . . ?
C25 N5 B2 N4 177.4(4) . . . . ?
C25 C26 C27 C28 -170.3(4) . . . . ?
C25 C26 C31 C30 167.5(4) . . . . ?
C63 N9 C66 N8 -177.2(3) . . . . ?
C63 N9 C66 C65 -0.5(4) . . . . ?
C63 N9 B4 F8 140.0(4) . . . . ?
C63 N9 B4 F7 -102.5(4) . . . . ?
C63 N9 B4 N10 18.4(5) . . . . ?
C63 C64 C65 C66 -0.5(5) . . . . ?
C63 C62 C92 C97 92.1(5) . . . . ?
C63 C62 C92 C93 -86.6(5) . . . . ?
C63 C62 C61 N10 5.8(7) . . . . ?
C63 C62 C61 C60 -169.8(5) . . . . ?
C17 N4 C20 C21 176.8(4) . . . . ?
C17 N4 C20 C19 -1.7(4) . . . . ?
C17 N4 B2 F3 -62.2(5) . . . . ?
C17 N4 B2 F4 54.5(5) . . . . ?
C17 N4 B2 N5 176.9(3) . . . . ?
C17 N3 C16 N2 171.4(4) . . . . ?
C17 N3 C16 C15 -11.2(6) . . . . ?
C17 C18 C19 C20 -1.0(5) . . . . ?
C12 C13 C14 C15 177.8(4) . . . . ?
C12 C42 C47 C46 178.9(4) . . . . ?
C12 C42 C47 C48 0.7(6) . . . . ?
C12 C42 C43 C44 -179.6(5) . . . . ?
C12 C42 C43 C49 -2.1(8) . . . . ?
C12 C11 C10 C9 -179.2(5) . . . . ?
C22 N5 C25 C24 0.0(4) . . . . ?
C22 N5 C25 C26 -176.3(4) . . . . ?
C22 N5 B2 F3 -112.5(4) . . . . ?
C22 N5 B2 F4 126.5(4) . . . . ?
C22 N5 B2 N4 8.1(5) . . . . ?
C22 C21 C33 C38 71.5(5) . . . . ?
C22 C21 C33 C34 -107.1(4) . . . . ?
C22 C23 C24 C25 -0.9(5) . . . . ?
C66 N9 C63 C64 0.1(4) . . . . ?
C66 N9 C63 C62 177.4(4) . . . . ?
C66 N9 B4 F8 -49.8(5) . . . . ?
C66 N9 B4 F7 67.7(5) . . . . ?
C66 N9 B4 N10 -171.5(4) . . . . ?
C66 N8 C67 N7 -173.5(3) . . . . ?
C66 N8 C67 C68 9.3(7) . . . . ?
C70 N7 C67 N8 -176.0(3) . . . . ?
C70 N7 C67 C68 1.8(4) . . . . ?
C70 N7 B3 F6 146.4(4) . . . . ?
C70 N7 B3 F5 -93.9(5) . . . . ?
C70 N7 B3 N6 25.3(6) . . . . ?
C33 C21 C22 N5 -179.6(4) . . . . ?
C33 C21 C22 C23 -0.7(6) . . . . ?
C33 C38 C37 C36 -3.4(7) . . . . ?
C33 C34 C35 C36 1.0(7) . . . . ?
C19 C20 C21 C22 -177.9(4) . . . . ?
C19 C20 C21 C33 5.0(7) . . . . ?
C72 N6 C75 C74 0.8(5) . . . . ?
C72 N6 C75 C76 -179.2(4) . . . . ?
C72 N6 B3 N7 -23.5(6) . . . . ?
C72 N6 B3 F6 -142.5(5) . . . . ?
C72 N6 B3 F5 95.4(5) . . . . ?
C72 C73 C74 C75 0.2(6) . . . . ?
C24 C25 C26 C27 32.0(6) . . . . ?
C24 C25 C26 C31 -139.2(5) . . . . ?
C42 C12 C11 N1 179.5(4) . . . . ?
C42 C12 C11 C10 -0.9(7) . . . . ?
C42 C47 C46 C45 1.4(7) . . . . ?
C42 C43 C44 C45 0.0(9) . . . . ?
C47 C42 C43 C44 1.8(7) . . . . ?
C47 C42 C43 C49 179.3(5) . . . . ?
C47 C46 C45 C44 0.4(7) . . . . ?
C47 C46 C45 C50 -178.6(5) . . . . ?
C83 C84 C85 C86 1.7(8) . . . . ?
C83 C88 C87 C86 0.0(8) . . . . ?
C11 N1 C8 C5 175.4(5) . . . . ?
C11 N1 C8 C9 0.4(5) . . . . ?
C11 N1 B1 F2 -105.7(4) . . . . ?
C11 N1 B1 F1 132.7(4) . . . . ?
C11 N1 B1 N2 11.0(6) . . . . ?
C11 C12 C42 C47 102.3(5) . . . . ?
C11 C12 C42 C43 -76.3(6) . . . . ?
C11 C10 C9 C8 -0.2(6) . . . . ?
C75 N6 C72 C71 -179.2(4) . . . . ?
C75 N6 C72 C73 -0.7(5) . . . . ?
C75 N6 B3 N7 170.4(4) . . . . ?
C75 N6 B3 F6 51.4(7) . . . . ?
C75 N6 B3 F5 -70.7(6) . . . . ?
C75 C76 C81 C80 -177.5(3) . . . . ?
C26 C25 C24 C23 177.0(4) . . . . ?
C26 C27 C28 C29 1.9(7) . . . . ?
C26 C31 C30 C29 2.3(7) . . . . ?
C64 C63 C62 C92 -7.9(7) . . . . ?
C64 C63 C62 C61 173.8(4) . . . . ?
C14 C13 C12 C42 -4.0(7) . . . . ?
C14 C13 C12 C11 179.0(4) . . . . ?
C71 C70 C69 C68 -169.7(4) . . . . ?
C71 C72 C73 C74 178.7(5) . . . . ?
C71 C83 C84 C85 177.3(4) . . . . ?
C71 C83 C84 C90 -2.0(7) . . . . ?
C71 C83 C88 C87 -178.1(4) . . . . ?
C71 C83 C88 C89 0.6(7) . . . . ?
C38 C33 C34 C35 -1.6(6) . . . . ?
C38 C33 C34 C40 179.2(4) . . . . ?
C38 C37 C36 C35 2.8(7) . . . . ?
C38 C37 C36 C41 -177.2(4) . . . . ?
C46 C45 C44 C43 -1.0(9) . . . . ?
C62 C63 C64 C65 -176.6(5) . . . . ?
C62 C92 C97 C96 -179.5(4) . . . . ?
C62 C92 C97 C98 -0.3(7) . . . . ?
C62 C92 C93 C94 179.6(4) . . . . ?
C62 C92 C93 C99 -0.2(6) . . . . ?
C62 C61 C60 C59 175.0(5) . . . . ?
C69 C70 C71 C72 169.2(4) . . . . ?
C69 C70 C71 C83 -9.3(7) . . . . ?
C92 C62 C61 N10 -172.5(4) . . . . ?
C92 C62 C61 C60 11.9(8) . . . . ?
C92 C97 C96 C95 1.0(7) . . . . ?
C92 C93 C94 C95 -1.1(7) . . . . ?
C27 C26 C31 C30 -3.8(7) . . . . ?
C27 C28 C29 O4 174.4(4) . . . . ?
C27 C28 C29 C30 -3.5(7) . . . . ?
O3 C2 C3 C4 -179.9(7) . . . . ?
C34 C33 C38 C37 2.7(6) . . . . ?
C34 C33 C38 C39 -176.7(4) . . . . ?
C8 N1 C11 C12 179.2(4) . . . . ?
C8 N1 C11 C10 -0.5(5) . . . . ?
C8 N1 B1 F2 72.9(6) . . . . ?
C8 N1 B1 F1 -48.7(7) . . . . ?
C8 N1 B1 N2 -170.4(4) . . . . ?
C8 C5 C6 C7 -174.4(5) . . . . ?
C8 C5 C4 C3 174.7(7) . . . . ?
C97 C92 C93 C94 0.8(7) . . . . ?
C97 C92 C93 C99 -178.9(5) . . . . ?
C97 C96 C95 C94 -1.2(7) . . . . ?
C97 C96 C95 C100 177.4(4) . . . . ?
C55 C58 C59 C60 177.6(5) . . . . ?
C55 C56 C57 C52 0.9(9) . . . . ?
C28 C29 C30 C31 1.4(7) . . . . ?
C61 N10 C58 C55 -178.2(5) . . . . ?
C61 N10 C58 C59 -0.4(6) . . . . ?
C61 N10 B4 F8 -134.5(4) . . . . ?
C61 N10 B4 F7 103.2(4) . . . . ?
C61 N10 B4 N9 -15.0(5) . . . . ?
C61 C62 C92 C97 -89.5(5) . . . . ?
C61 C62 C92 C93 91.7(5) . . . . ?
C61 C60 C59 C58 0.7(7) . . . . ?
C84 C83 C71 C70 -88.2(5) . . . . ?
C84 C83 C71 C72 93.3(5) . . . . ?
C84 C83 C88 C87 1.1(7) . . . . ?
C84 C83 C88 C89 179.9(5) . . . . ?
C52 C53 C54 C55 0.8(9) . . . . ?
C37 C36 C35 C34 -1.6(7) . . . . ?
C5 C8 C9 C10 -175.2(5) . . . . ?
C5 C6 C7 C2 -0.3(9) . . . . ?
C5 C4 C3 C2 0.7(12) . . . . ?
C93 C92 C97 C96 -0.8(7) . . . . ?
C93 C92 C97 C98 178.4(5) . . . . ?
C93 C94 C95 C96 1.2(7) . . . . ?
C93 C94 C95 C100 -177.3(5) . . . . ?
C88 C83 C71 C70 91.0(5) . . . . ?
C88 C83 C71 C72 -87.5(5) . . . . ?
C88 C83 C84 C85 -2.0(7) . . . . ?
C88 C83 C84 C90 178.8(5) . . . . ?
C58 N10 C61 C62 -175.5(4) . . . . ?
C58 N10 C61 C60 0.9(5) . . . . ?
C58 N10 B4 F8 45.6(6) . . . . ?
C58 N10 B4 F7 -76.7(6) . . . . ?
C58 N10 B4 N9 165.1(4) . . . . ?
C58 C55 C56 C57 175.4(5) . . . . ?
C58 C55 C54 C53 -176.5(5) . . . . ?
C73 C72 C71 C70 -175.3(4) . . . . ?
C73 C72 C71 C83 3.2(7) . . . . ?
C31 C26 C27 C28 1.7(6) . . . . ?
B2 N4 C20 C21 -4.7(6) . . . . ?
B2 N4 C20 C19 176.8(4) . . . . ?
B2 N4 C17 N3 4.3(6) . . . . ?
B2 N4 C17 C18 -177.4(4) . . . . ?
B2 N5 C25 C24 -170.6(4) . . . . ?
B2 N5 C25 C26 13.1(6) . . . . ?
B2 N5 C22 C21 -9.7(6) . . . . ?
B2 N5 C22 C23 171.2(3) . . . . ?
C53 C52 C57 C56 -0.8(8) . . . . ?
C56 C55 C58 N10 33.3(8) . . . . ?
C56 C55 C58 C59 -144.1(6) . . . . ?
C56 C55 C54 C53 -0.6(8) . . . . ?
C48 C47 C46 C45 179.6(4) . . . . ?
C57 C52 C53 C54 -0.1(8) . . . . ?
C43 C42 C47 C46 -2.4(6) . . . . ?
C43 C42 C47 C48 179.4(4) . . . . ?
C85 C86 C87 C88 -0.3(9) . . . . ?
B4 N9 C63 C64 172.0(4) . . . . ?
B4 N9 C63 C62 -10.7(6) . . . . ?
B4 N9 C66 N8 11.3(6) . . . . ?
B4 N9 C66 C65 -172.0(4) . . . . ?
B4 N10 C61 C62 4.6(7) . . . . ?
B4 N10 C61 C60 -179.0(4) . . . . ?
B4 N10 C58 C55 1.7(8) . . . . ?
B4 N10 C58 C59 179.5(5) . . . . ?
C74 C75 C76 C77 -60.1(6) . . . . ?
C74 C75 C76 C81 117.5(5) . . . . ?
C40 C34 C35 C36 -179.8(4) . . . . ?
C39 C38 C37 C36 176.0(5) . . . . ?
C87 C86 C85 C84 -0.6(8) . . . . ?
C6 C5 C4 C3 0.8(10) . . . . ?
C6 C7 C2 O3 179.5(6) . . . . ?
C6 C7 C2 C3 1.9(10) . . . . ?
C9 C8 C5 C6 139.5(6) . . . . ?
C9 C8 C5 C4 -33.8(8) . . . . ?
C54 C55 C58 N10 -151.1(5) . . . . ?
C54 C55 C58 C59 31.4(8) . . . . ?
C54 C55 C56 C57 -0.2(8) . . . . ?
C7 C2 C3 C4 -2.1(12) . . . . ?
B1 N2 C16 N3 -15.6(6) . . . . ?
B1 N2 C16 C15 166.5(4) . . . . ?
B1 N2 C13 C12 14.1(6) . . . . ?
B1 N2 C13 C14 -166.9(4) . . . . ?
B1 N1 C11 C12 -1.9(6) . . . . ?
B1 N1 C11 C10 178.4(4) . . . . ?
B1 N1 C8 C5 -3.4(8) . . . . ?
B1 N1 C8 C9 -178.4(5) . . . . ?
O1 C79 C78 C77 -177.0(4) . . . . ?
O1 C79 C80 C81 176.7(5) . . . . ?
C89 C88 C87 C86 -178.7(5) . . . . ?
B3 N7 C67 N8 9.7(6) . . . . ?
B3 N7 C67 C68 -172.5(4) . . . . ?
B3 N7 C70 C71 -14.8(6) . . . . ?
B3 N7 C70 C69 172.5(4) . . . . ?
B3 N6 C72 C71 12.0(7) . . . . ?
B3 N6 C72 C73 -169.5(4) . . . . ?
B3 N6 C75 C74 168.7(5) . . . . ?
B3 N6 C75 C76 -11.3(7) . . . . ?
C1 O3 C2 C7 2.2(10) . . . . ?
C1 O3 C2 C3 180.0(7) . . . . ?
C32 O4 C29 C28 -173.8(5) . . . . ?
C32 O4 C29 C30 3.9(7) . . . . ?
C99 C93 C94 C95 178.7(5) . . . . ?
C98 C97 C96 C95 -178.2(5) . . . . ?
C90 C84 C85 C86 -179.0(5) . . . . ?
C50 C45 C44 C43 177.9(5) . . . . ?
C51 O2 C52 C53 8.2(8) . . . . ?
C51 O2 C52 C57 -171.3(5) . . . . ?
C79 C78 C77 C76 0.0 . . . . ?
C78 C79 C80 C81 0.0 . . . . ?
C78 C77 C76 C75 177.6(3) . . . . ?
C78 C77 C76 C81 0.0 . . . . ?
C77 C76 C81 C80 0.0 . . . . ?
C76 C75 C74 C73 179.4(4) . . . . ?
C76 C81 C80 C79 0.0 . . . . ?
C80 C79 C78 C77 0.0 . . . . ?
C49 C43 C44 C45 -177.5(6) . . . . ?
C4 C5 C6 C7 -1.0(8) . . . . ?
C41 C36 C35 C34 178.5(5) . . . . ?
C91 C86 C85 C84 -179.1(5) . . . . ?
C91 C86 C87 C88 178.2(5) . . . . ?
C82 O1 C79 C78 -173.3(6) . . . . ?
C82 O1 C79 C80 9.9(8) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.084 0.209 0.318 95 22 ' '
2 -0.085 0.790 0.682 94 22 ' '
3 0.474 0.660 0.915 12 0 ' '
4 0.526 0.340 0.085 12 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
