data_1_0m
_audit_creation_date               2024-05-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C75 H46 B2 F4 N4'
_chemical_formula_sum              'C75 H46 B2 F4 N4'
_chemical_formula_weight           1100.78
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'B' 'B' 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                     14.5391(2)
_cell_length_b                     14.5576(2)
_cell_length_c                     15.4748(3)
_cell_angle_alpha                  71.5900(10)
_cell_angle_beta                   64.9510(10)
_cell_angle_gamma                  76.1100(10)
_cell_volume                       2793.76(8)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9913
_cell_measurement_temperature      170
_cell_measurement_theta_max        63.68
_cell_measurement_theta_min        3.22
_shelx_estimated_absorpt_T_max     0.923
_shelx_estimated_absorpt_T_min     0.827
_exptl_absorpt_coefficient_mu      0.683
_exptl_absorpt_correction_T_max    0.3148
_exptl_absorpt_correction_T_min    0.1889
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1303 before and 0.0789 after correction.
The Ratio of minimum to maximum transmission is 0.6001.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              yellow
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.309
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1140
_exptl_crystal_size_max            0.29
_exptl_crystal_size_mid            0.19
_exptl_crystal_size_min            0.12
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0553
_diffrn_reflns_av_unetI/netI       0.0544
_diffrn_reflns_Laue_measured_fraction_full  0.970
_diffrn_reflns_Laue_measured_fraction_max  0.970
_diffrn_reflns_limit_h_max         16
_diffrn_reflns_limit_h_min         -16
_diffrn_reflns_limit_k_max         16
_diffrn_reflns_limit_k_min         -16
_diffrn_reflns_limit_l_max         17
_diffrn_reflns_limit_l_min         -17
_diffrn_reflns_number              25496
_diffrn_reflns_point_group_measured_fraction_full  0.970
_diffrn_reflns_point_group_measured_fraction_max  0.970
_diffrn_reflns_theta_full          63.705
_diffrn_reflns_theta_max           63.705
_diffrn_reflns_theta_min           3.224
_diffrn_ambient_temperature        170
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.970
_diffrn_measured_fraction_theta_max  0.970
_diffrn_measurement_device_type    'Bruker D8 VENTURE'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_diffrn_source_current             1.4
_diffrn_source_power               0.07
_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                  7324
_reflns_number_total               8927
_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         'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40A (Bruker, 2019)'
_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           0.225
_refine_diff_density_min           -0.230
_refine_diff_density_rms           0.045
_refine_ls_extinction_coef         0.0057(5)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref     1.036
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       769
_refine_ls_number_reflns           8927
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0695
_refine_ls_R_factor_gt             0.0569
_refine_ls_restrained_S_all        1.036
_refine_ls_shift/su_max            0.003
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0733P)²+1.3516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1428
_refine_ls_wR_factor_ref           0.1552
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C74(H74), C36(H36), C30(H30), C39(H39), C37(H37), C49(H49),
 C78(H78), C46(H46), C77(H77), C68(H68), C12(H12), C52(H52), C42(H42), C38(H38),
  C75(H75), C69(H69), C70(H70), C44(H44), C76(H76), C4(H4), C57(H57), C56(H56),
 C5(H5), C9(H9), C62(H62), C43(H43), C71(H71), C2(H2), C24(H24), C55(H55),
 C60(H60), C21(H21), C3(H3), C25(H25), C15(H15), C20(H20), C26(H26), C18(H18),
 C16(H16)
2.b Idealised Me refined as rotating group:
 C65(H65A,H65B,H65C), C11(H11A,H11B,H11C)
;
_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
 F2 F 0.80597(12) 0.14962(11) 0.86757(11) 0.0555(4) Uani 1 1 d . . . . .
 F4 F 0.30360(11) 0.58922(12) 0.59245(10) 0.0566(4) Uani 1 1 d . . . . .
 F3 F 0.52683(12) 0.56495(13) 0.74636(11) 0.0647(5) Uani 1 1 d . . . . .
 F1 F 0.72372(14) 0.45472(12) 0.68217(13) 0.0734(5) Uani 1 1 d . . . . .
 N8 N 0.80129(13) 0.26216(14) 0.68865(13) 0.0365(4) Uani 1 1 d . . . . .
 N6 N 0.04740(14) 0.68665(13) 1.01597(13) 0.0353(4) Uani 1 1 d . . . . .
 N5 N 0.33406(14) 0.55202(13) 0.76667(13) 0.0351(4) Uani 1 1 d . . . . .
 C40 C 0.49210(16) 0.14827(15) 0.63267(15) 0.0329(5) Uani 1 1 d . . . . .
 C35 C 0.40780(16) 0.17399(14) 0.71278(15) 0.0307(5) Uani 1 1 d . . . . .
 N7 N 1.09124(14) 0.19660(17) 0.39911(14) 0.0468(5) Uani 1 1 d . . . . .
 C32 C 0.62914(16) 0.22457(15) 0.74197(15) 0.0319(5) Uani 1 1 d . . . . .
 H32 H 0.609578 0.247901 0.798887 0.038 Uiso 1 1 calc R U . . .
 C33 C 0.55841(16) 0.19292(15) 0.72449(15) 0.0315(5) Uani 1 1 d . . . . .
 C28 C 0.73167(16) 0.22189(15) 0.67380(15) 0.0333(5) Uani 1 1 d . . . . .
 C22 C 0.76389(16) 0.30076(18) 0.77313(16) 0.0379(5) Uani 1 1 d . . . . .
 C74 C -0.00446(17) 0.80796(18) 1.11242(17) 0.0428(6) Uani 1 1 d . . . . .
 H74 H 0.038912 0.770723 1.146288 0.051 Uiso 1 1 calc R U . . .
 C36 C 0.30879(17) 0.17810(16) 0.72003(16) 0.0358(5) Uani 1 1 d . . . . .
 H36 H 0.251941 0.195598 0.774469 0.043 Uiso 1 1 calc R U . . .
 C31 C 0.58614(16) 0.16050(15) 0.63925(15) 0.0321(5) Uani 1 1 d . . . . .
 C30 C 0.68685(16) 0.15451(16) 0.57541(16) 0.0355(5) Uani 1 1 d . . . . .
 H30 H 0.705004 0.130988 0.518882 0.043 Uiso 1 1 calc R U . . .
 C67 C 0.08183(16) 0.50715(16) 1.05590(15) 0.0329(5) Uani 1 1 d . . . . .
 C6 C 0.93932(17) 0.12007(18) 0.44195(17) 0.0415(5) Uani 1 1 d . . . . .
 C45 C 0.35480(15) 0.15586(16) 0.96078(15) 0.0331(5) Uani 1 1 d . . . . .
 C39 C 0.47665(18) 0.12377(17) 0.56010(16) 0.0397(5) Uani 1 1 d . . . . .
 H39 H 0.533152 0.104188 0.506583 0.048 Uiso 1 1 calc R U . . .
 C37 C 0.29431(18) 0.15598(17) 0.64561(18) 0.0419(5) Uani 1 1 d . . . . .
 H37 H 0.226922 0.159795 0.648572 0.050 Uiso 1 1 calc R U . . .
 C73 C -0.01540(16) 0.77367(16) 1.04352(17) 0.0368(5) Uani 1 1 d . . . . .
 C49 C 0.26998(16) 0.33313(16) 0.97057(15) 0.0330(5) Uani 1 1 d . . . . .
 H49 H 0.231416 0.315233 1.039256 0.040 Uiso 1 1 calc R U . . .
 C78 C -0.08052(17) 0.82721(17) 0.99598(18) 0.0416(5) Uani 1 1 d . . . . .
 H78 H -0.089584 0.802941 0.950235 0.050 Uiso 1 1 calc R U . . .
 C72 C 0.02000(16) 0.59494(16) 1.07774(15) 0.0339(5) Uani 1 1 d . . . . .
 C23 C 0.76501(17) 0.24321(19) 0.86280(17) 0.0426(6) Uani 1 1 d . . . . .
 C29 C 0.76391(16) 0.18215(16) 0.59122(15) 0.0345(5) Uani 1 1 d . . . . .
 C1 C 1.04324(17) 0.13323(19) 0.38439(17) 0.0438(6) Uani 1 1 d . . . . .
 C46 C 0.32253(17) 0.09676(17) 1.05618(16) 0.0383(5) Uani 1 1 d . . . . .
 H46 H 0.282913 0.124640 1.110770 0.046 Uiso 1 1 calc R U . . .
 C77 C -0.13234(18) 0.91605(18) 1.0152(2) 0.0475(6) Uani 1 1 d . . . . .
 H77 H -0.176411 0.953030 0.981968 0.057 Uiso 1 1 calc R U . . .
 C41 C 0.41574(15) 0.11460(15) 0.88111(15) 0.0324(5) Uani 1 1 d . . . . .
 C34 C 0.44324(15) 0.19428(15) 0.78425(15) 0.0310(5) Uani 1 1 d . . . . .
 C47 C 0.38871(15) 0.28581(15) 0.82167(15) 0.0298(4) Uani 1 1 d . . . . .
 C68 C 0.04455(17) 0.41935(17) 1.12108(16) 0.0380(5) Uani 1 1 d . . . . .
 H68 H 0.082657 0.359331 1.107125 0.046 Uiso 1 1 calc R U . . .
 C48 C 0.33393(15) 0.26144(15) 0.92404(15) 0.0312(5) Uani 1 1 d . . . . .
 C53 C 0.41466(17) 0.57310(15) 0.67192(16) 0.0365(5) Uani 1 1 d . . . . .
 C12 C 0.95738(18) 0.3327(2) 0.63294(18) 0.0471(6) Uani 1 1 d . . . . .
 H12 H 0.928693 0.360727 0.687957 0.056 Uiso 1 1 calc R U . . .
 C52 C 0.38810(16) 0.38133(15) 0.77058(15) 0.0330(5) Uani 1 1 d . . . . .
 H52 H 0.428412 0.398157 0.702234 0.040 Uiso 1 1 calc R U . . .
 C58 C 0.39773(18) 0.59329(16) 0.58593(17) 0.0405(5) Uani 1 1 d . . . . .
 C42 C 0.44109(17) 0.01452(16) 0.89526(17) 0.0368(5) Uani 1 1 d . . . . .
 H42 H 0.481248 -0.013658 0.840961 0.044 Uiso 1 1 calc R U . . .
 C38 C 0.37728(18) 0.12854(18) 0.56752(18) 0.0440(6) Uani 1 1 d . . . . .
 H38 H 0.365952 0.112663 0.518083 0.053 Uiso 1 1 calc R U . . .
 C7 C 0.94208(17) 0.23268(18) 0.54031(16) 0.0398(5) Uani 1 1 d . . . . .
 C75 C -0.05723(18) 0.89691(19) 1.13151(19) 0.0485(6) Uani 1 1 d . . . . .
 H75 H -0.050073 0.920729 1.178573 0.058 Uiso 1 1 calc R U . . .
 C69 C -0.04400(17) 0.41643(18) 1.20357(17) 0.0403(5) Uani 1 1 d . . . . .
 H69 H -0.065297 0.355793 1.246441 0.048 Uiso 1 1 calc R U . . .
 C70 C -0.10173(17) 0.50379(18) 1.22306(17) 0.0413(5) Uani 1 1 d . . . . .
 H70 H -0.162885 0.502883 1.280033 0.050 Uiso 1 1 calc R U . . .
 C54 C 0.51116(19) 0.58047(18) 0.66244(18) 0.0453(6) Uani 1 1 d . . . . .
 C64 C 0.19528(15) 0.61611(15) 0.89668(15) 0.0311(5) Uani 1 1 d . . . . .
 C13 C 0.90095(17) 0.27681(18) 0.62053(16) 0.0399(5) Uani 1 1 d . . . . .
 C66 C 0.26010(15) 0.43112(15) 0.91998(14) 0.0311(5) Uani 1 1 d . . . . .
 C44 C 0.34903(18) -0.00265(17) 1.06995(17) 0.0419(5) Uani 1 1 d . . . . .
 H44 H 0.327667 -0.043605 1.134630 0.050 Uiso 1 1 calc R U . . .
 C76 C -0.12039(19) 0.95099(18) 1.0819(2) 0.0496(6) Uani 1 1 d . . . . .
 H76 H -0.155499 1.012439 1.094141 0.060 Uiso 1 1 calc R U . . .
 C51 C 0.32763(15) 0.45494(15) 0.81930(15) 0.0311(5) Uani 1 1 d . . . . .
 C4 C 0.95776(19) -0.0013(2) 0.35479(19) 0.0508(6) Uani 1 1 d . . . . .
 H4 H 0.928477 -0.047752 0.346063 0.061 Uiso 1 1 calc R U . . .
 C57 C 0.4732(2) 0.61880(17) 0.49451(17) 0.0464(6) Uani 1 1 d . . . . .
 H57 H 0.459381 0.632836 0.436616 0.056 Uiso 1 1 calc R U . . .
 C63 C 0.13166(16) 0.69949(16) 0.92779(15) 0.0345(5) Uani 1 1 d . . . . .
 C56 C 0.5689(2) 0.62358(18) 0.48855(18) 0.0521(7) Uani 1 1 d . . . . .
 H56 H 0.621946 0.639934 0.425797 0.063 Uiso 1 1 calc R U . . .
 C8 C 1.04531(17) 0.24424(19) 0.47571(17) 0.0438(6) Uani 1 1 d . . . . .
 C59 C 0.27645(16) 0.63295(15) 0.80361(15) 0.0335(5) Uani 1 1 d . . . . .
 C5 C 0.90109(18) 0.05119(19) 0.42447(18) 0.0449(6) Uani 1 1 d . . . . .
 H5 H 0.831948 0.039959 0.462964 0.054 Uiso 1 1 calc R U . . .
 C9 C 1.10023(19) 0.3029(2) 0.48750(19) 0.0540(7) Uani 1 1 d . . . . .
 H9 H 1.168186 0.311966 0.442244 0.065 Uiso 1 1 calc R U . . .
 C62 C 0.15420(17) 0.79342(16) 0.87141(17) 0.0385(5) Uani 1 1 d . . . . .
 H62 H 0.111871 0.848624 0.893793 0.046 Uiso 1 1 calc R U . . .
 C43 C 0.40680(18) -0.04382(17) 0.99012(18) 0.0419(5) Uani 1 1 d . . . . .
 H43 H 0.422900 -0.112677 1.000788 0.050 Uiso 1 1 calc R U . . .
 C71 C -0.07150(17) 0.59106(18) 1.16113(17) 0.0403(5) Uani 1 1 d . . . . .
 H71 H -0.113000 0.650020 1.174666 0.048 Uiso 1 1 calc R U . . .
 C2 C 1.10048(19) 0.0809(2) 0.31197(19) 0.0525(7) Uani 1 1 d . . . . .
 H2 H 1.169603 0.091475 0.272316 0.063 Uiso 1 1 calc R U . . .
 C24 C 0.7267(2) 0.2786(3) 0.9457(2) 0.0590(8) Uani 1 1 d . . . . .
 H24 H 0.728360 0.237216 1.006472 0.071 Uiso 1 1 calc R U . . .
 C10 C 1.05604(19) 0.3478(2) 0.56488(19) 0.0524(7) Uani 1 1 d . . . . .
 C55 C 0.5894(2) 0.6049(2) 0.5727(2) 0.0557(7) Uani 1 1 d . . . . .
 H55 H 0.655517 0.608875 0.568458 0.067 Uiso 1 1 calc R U . . .
 C61 C 0.23813(18) 0.80656(16) 0.78282(16) 0.0387(5) Uani 1 1 d . . . . .
 C60 C 0.29888(18) 0.72657(16) 0.74853(16) 0.0394(5) Uani 1 1 d . . . . .
 H60 H 0.355670 0.735596 0.687604 0.047 Uiso 1 1 calc R U . . .
 C27 C 0.7232(2) 0.3973(2) 0.7701(2) 0.0512(6) Uani 1 1 d . . . . .
 C65 C 0.2651(2) 0.90749(17) 0.72436(19) 0.0516(7) Uani 1 1 d . . . . .
 H65A H 0.311599 0.925614 0.745427 0.077 Uiso 1 1 calc R U . . .
 H65B H 0.202592 0.954093 0.735346 0.077 Uiso 1 1 calc R U . . .
 H65C H 0.298533 0.908456 0.654261 0.077 Uiso 1 1 calc R U . . .
 C21 C 1.2230(2) 0.2792(2) 0.25170(18) 0.0497(6) Uani 1 1 d . . . . .
 H21 H 1.170868 0.324011 0.233715 0.060 Uiso 1 1 calc R U . . .
 C3 C 1.0586(2) 0.0151(2) 0.29743(19) 0.0529(7) Uani 1 1 d . . . . .
 H3 H 1.098654 -0.019502 0.248020 0.063 Uiso 1 1 calc R U . . .
 C14 C 1.19755(18) 0.2068(2) 0.33736(17) 0.0470(6) Uani 1 1 d . . . . .
 C11 C 1.1138(2) 0.4139(3) 0.5753(2) 0.0720(9) Uani 1 1 d . . . . .
 H11A H 1.066117 0.453889 0.620491 0.108 Uiso 1 1 calc R U . . .
 H11B H 1.147464 0.456492 0.510838 0.108 Uiso 1 1 calc R U . . .
 H11C H 1.165496 0.374577 0.601425 0.108 Uiso 1 1 calc R U . . .
 B2 B 0.87908(19) 0.1765(2) 0.52358(19) 0.0387(6) Uani 1 1 d . . . . .
 C25 C 0.6862(2) 0.3745(3) 0.9389(2) 0.0705(9) Uani 1 1 d . . . . .
 H25 H 0.658926 0.399561 0.995798 0.085 Uiso 1 1 calc R U . . .
 C15 C 1.2734(2) 0.1422(2) 0.3634(2) 0.0593(7) Uani 1 1 d . . . . .
 H15 H 1.255848 0.092202 0.422456 0.071 Uiso 1 1 calc R U . . .
 B1 B 0.17886(19) 0.51435(18) 0.96080(17) 0.0327(5) Uani 1 1 d . . . . .
 C20 C 1.3255(2) 0.2865(2) 0.1916(2) 0.0576(7) Uani 1 1 d . . . . .
 H20 H 1.343335 0.335860 0.132037 0.069 Uiso 1 1 calc R U . . .
 C26 C 0.6842(2) 0.4353(2) 0.8508(3) 0.0676(9) Uani 1 1 d . . . . .
 H26 H 0.656544 0.502014 0.846196 0.081 Uiso 1 1 calc R U . . .
 C18 C 1.4013(2) 0.2225(2) 0.2180(2) 0.0612(8) Uani 1 1 d . . . . .
 H18 H 1.471218 0.228239 0.177336 0.073 Uiso 1 1 calc R U . . .
 C16 C 1.3750(2) 0.1502(3) 0.3036(2) 0.0674(8) Uani 1 1 d . . . . .
 H16 H 1.427002 0.105499 0.321653 0.081 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
 F2 C23 1.342(3) . ?
 F4 C58 1.343(3) . ?
 F3 C54 1.353(3) . ?
 F1 C27 1.351(3) . ?
 N8 C28 1.410(3) . ?
 N8 C22 1.427(3) . ?
 N8 C13 1.403(3) . ?
 N6 C73 1.441(3) . ?
 N6 C72 1.408(3) . ?
 N6 C63 1.390(3) . ?
 N5 C53 1.432(3) . ?
 N5 C51 1.393(3) . ?
 N5 C59 1.401(3) . ?
 C40 C35 1.402(3) . ?
 C40 C31 1.469(3) . ?
 C40 C39 1.394(3) . ?
 C35 C36 1.384(3) . ?
 C35 C34 1.529(3) . ?
 N7 C1 1.402(3) . ?
 N7 C8 1.400(3) . ?
 N7 C14 1.447(3) . ?
 C32 H32 0.9500 . ?
 C32 C33 1.373(3) . ?
 C32 C28 1.415(3) . ?
 C33 C31 1.406(3) . ?
 C33 C34 1.531(3) . ?
 C28 C29 1.420(3) . ?
 C22 C23 1.381(3) . ?
 C22 C27 1.383(4) . ?
 C74 H74 0.9500 . ?
 C74 C73 1.389(3) . ?
 C74 C75 1.388(3) . ?
 C36 H36 0.9500 . ?
 C36 C37 1.395(3) . ?
 C31 C30 1.377(3) . ?
 C30 H30 0.9500 . ?
 C30 C29 1.410(3) . ?
 C67 C72 1.421(3) . ?
 C67 C68 1.414(3) . ?
 C67 B1 1.544(3) . ?
 C6 C1 1.416(3) . ?
 C6 C5 1.398(4) . ?
 C6 B2 1.552(3) . ?
 C45 C46 1.395(3) . ?
 C45 C41 1.398(3) . ?
 C45 C48 1.466(3) . ?
 C39 H39 0.9500 . ?
 C39 C38 1.386(3) . ?
 C37 H37 0.9500 . ?
 C37 C38 1.384(3) . ?
 C73 C78 1.385(3) . ?
 C49 H49 0.9500 . ?
 C49 C48 1.383(3) . ?
 C49 C66 1.400(3) . ?
 C78 H78 0.9500 . ?
 C78 C77 1.383(3) . ?
 C72 C71 1.405(3) . ?
 C23 C24 1.377(4) . ?
 C29 B2 1.553(3) . ?
 C1 C2 1.405(3) . ?
 C46 H46 0.9500 . ?
 C46 C44 1.377(3) . ?
 C77 H77 0.9500 . ?
 C77 C76 1.372(4) . ?
 C41 C34 1.539(3) . ?
 C41 C42 1.384(3) . ?
 C34 C47 1.527(3) . ?
 C47 C48 1.408(3) . ?
 C47 C52 1.365(3) . ?
 C68 H68 0.9500 . ?
 C68 C69 1.375(3) . ?
 C53 C58 1.383(3) . ?
 C53 C54 1.375(3) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.387(4) . ?
 C12 C10 1.393(3) . ?
 C52 H52 0.9500 . ?
 C52 C51 1.409(3) . ?
 C58 C57 1.376(3) . ?
 C42 H42 0.9500 . ?
 C42 C43 1.386(3) . ?
 C38 H38 0.9500 . ?
 C7 C13 1.415(3) . ?
 C7 C8 1.423(3) . ?
 C7 B2 1.507(4) . ?
 C75 H75 0.9500 . ?
 C75 C76 1.386(4) . ?
 C69 H69 0.9500 . ?
 C69 C70 1.389(3) . ?
 C70 H70 0.9500 . ?
 C70 C71 1.367(3) . ?
 C54 C55 1.376(3) . ?
 C64 C63 1.419(3) . ?
 C64 C59 1.415(3) . ?
 C64 B1 1.509(3) . ?
 C66 C51 1.428(3) . ?
 C66 B1 1.558(3) . ?
 C44 H44 0.9500 . ?
 C44 C43 1.392(3) . ?
 C76 H76 0.9500 . ?
 C4 H4 0.9500 . ?
 C4 C5 1.375(3) . ?
 C4 C3 1.388(4) . ?
 C57 H57 0.9500 . ?
 C57 C56 1.372(4) . ?
 C63 C62 1.399(3) . ?
 C56 H56 0.9500 . ?
 C56 C55 1.387(4) . ?
 C8 C9 1.396(4) . ?
 C59 C60 1.391(3) . ?
 C5 H5 0.9500 . ?
 C9 H9 0.9500 . ?
 C9 C10 1.384(4) . ?
 C62 H62 0.9500 . ?
 C62 C61 1.391(3) . ?
 C43 H43 0.9500 . ?
 C71 H71 0.9500 . ?
 C2 H2 0.9500 . ?
 C2 C3 1.368(4) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.368(5) . ?
 C10 C11 1.504(4) . ?
 C55 H55 0.9500 . ?
 C61 C60 1.385(3) . ?
 C61 C65 1.506(3) . ?
 C60 H60 0.9500 . ?
 C27 C26 1.368(4) . ?
 C65 H65A 0.9800 . ?
 C65 H65B 0.9800 . ?
 C65 H65C 0.9800 . ?
 C21 H21 0.9500 . ?
 C21 C14 1.377(4) . ?
 C21 C20 1.392(4) . ?
 C3 H3 0.9500 . ?
 C14 C15 1.379(4) . ?
 C11 H11A 0.9800 . ?
 C11 H11B 0.9800 . ?
 C11 H11C 0.9800 . ?
 C25 H25 0.9500 . ?
 C25 C26 1.380(5) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.381(4) . ?
 C20 H20 0.9500 . ?
 C20 C18 1.376(4) . ?
 C26 H26 0.9500 . ?
 C18 H18 0.9500 . ?
 C18 C16 1.375(4) . ?
 C16 H16 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
 C28 N8 C22 117.53(17) . . ?
 C13 N8 C28 124.28(18) . . ?
 C13 N8 C22 117.77(18) . . ?
 C72 N6 C73 119.13(17) . . ?
 C63 N6 C73 116.84(18) . . ?
 C63 N6 C72 124.02(17) . . ?
 C51 N5 C53 118.31(16) . . ?
 C51 N5 C59 125.27(17) . . ?
 C59 N5 C53 115.86(17) . . ?
 C35 C40 C31 108.87(18) . . ?
 C39 C40 C35 119.9(2) . . ?
 C39 C40 C31 131.08(19) . . ?
 C40 C35 C34 110.55(18) . . ?
 C36 C35 C40 121.1(2) . . ?
 C36 C35 C34 128.36(18) . . ?
 C1 N7 C14 118.36(19) . . ?
 C8 N7 C1 123.85(19) . . ?
 C8 N7 C14 117.5(2) . . ?
 C33 C32 H32 120.5 . . ?
 C33 C32 C28 118.92(19) . . ?
 C28 C32 H32 120.5 . . ?
 C32 C33 C31 120.92(19) . . ?
 C32 C33 C34 128.07(19) . . ?
 C31 C33 C34 110.84(18) . . ?
 N8 C28 C32 118.06(18) . . ?
 N8 C28 C29 120.41(18) . . ?
 C32 C28 C29 121.5(2) . . ?
 C23 C22 N8 121.7(2) . . ?
 C23 C22 C27 116.4(2) . . ?
 C27 C22 N8 121.9(2) . . ?
 C73 C74 H74 120.2 . . ?
 C75 C74 H74 120.2 . . ?
 C75 C74 C73 119.6(2) . . ?
 C35 C36 H36 120.7 . . ?
 C35 C36 C37 118.5(2) . . ?
 C37 C36 H36 120.7 . . ?
 C33 C31 C40 108.06(17) . . ?
 C30 C31 C40 131.98(19) . . ?
 C30 C31 C33 119.6(2) . . ?
 C31 C30 H30 118.9 . . ?
 C31 C30 C29 122.1(2) . . ?
 C29 C30 H30 118.9 . . ?
 C72 C67 B1 118.37(19) . . ?
 C68 C67 C72 116.18(19) . . ?
 C68 C67 B1 125.31(19) . . ?
 C1 C6 B2 118.5(2) . . ?
 C5 C6 C1 116.3(2) . . ?
 C5 C6 B2 125.0(2) . . ?
 C46 C45 C41 120.2(2) . . ?
 C46 C45 C48 130.8(2) . . ?
 C41 C45 C48 108.97(18) . . ?
 C40 C39 H39 120.6 . . ?
 C38 C39 C40 118.7(2) . . ?
 C38 C39 H39 120.6 . . ?
 C36 C37 H37 119.7 . . ?
 C38 C37 C36 120.5(2) . . ?
 C38 C37 H37 119.7 . . ?
 C74 C73 N6 119.7(2) . . ?
 C78 C73 N6 120.2(2) . . ?
 C78 C73 C74 119.9(2) . . ?
 C48 C49 H49 118.9 . . ?
 C48 C49 C66 122.30(19) . . ?
 C66 C49 H49 118.9 . . ?
 C73 C78 H78 120.0 . . ?
 C77 C78 C73 119.9(2) . . ?
 C77 C78 H78 120.0 . . ?
 N6 C72 C67 121.22(18) . . ?
 C71 C72 N6 118.81(19) . . ?
 C71 C72 C67 120.0(2) . . ?
 F2 C23 C22 117.7(2) . . ?
 F2 C23 C24 119.8(2) . . ?
 C24 C23 C22 122.5(3) . . ?
 C28 C29 B2 118.1(2) . . ?
 C30 C29 C28 116.56(19) . . ?
 C30 C29 B2 125.3(2) . . ?
 N7 C1 C6 121.3(2) . . ?
 N7 C1 C2 118.9(2) . . ?
 C2 C1 C6 119.8(2) . . ?
 C45 C46 H46 120.5 . . ?
 C44 C46 C45 118.9(2) . . ?
 C44 C46 H46 120.5 . . ?
 C78 C77 H77 119.9 . . ?
 C76 C77 C78 120.3(2) . . ?
 C76 C77 H77 119.9 . . ?
 C45 C41 C34 110.58(18) . . ?
 C42 C41 C45 120.6(2) . . ?
 C42 C41 C34 128.81(19) . . ?
 C35 C34 C33 100.83(16) . . ?
 C35 C34 C41 110.17(17) . . ?
 C33 C34 C41 113.74(16) . . ?
 C47 C34 C35 115.60(17) . . ?
 C47 C34 C33 115.92(17) . . ?
 C47 C34 C41 101.05(16) . . ?
 C48 C47 C34 110.80(17) . . ?
 C52 C47 C34 129.27(18) . . ?
 C52 C47 C48 119.92(18) . . ?
 C67 C68 H68 118.3 . . ?
 C69 C68 C67 123.4(2) . . ?
 C69 C68 H68 118.3 . . ?
 C49 C48 C45 131.79(19) . . ?
 C49 C48 C47 119.72(19) . . ?
 C47 C48 C45 108.41(17) . . ?
 C58 C53 N5 121.8(2) . . ?
 C54 C53 N5 121.1(2) . . ?
 C54 C53 C58 116.9(2) . . ?
 C13 C12 H12 119.9 . . ?
 C13 C12 C10 120.1(2) . . ?
 C10 C12 H12 119.9 . . ?
 C47 C52 H52 120.0 . . ?
 C47 C52 C51 119.96(19) . . ?
 C51 C52 H52 120.0 . . ?
 F4 C58 C53 118.50(19) . . ?
 F4 C58 C57 119.1(2) . . ?
 C57 C58 C53 122.4(2) . . ?
 C41 C42 H42 120.6 . . ?
 C41 C42 C43 118.8(2) . . ?
 C43 C42 H42 120.6 . . ?
 C39 C38 H38 119.4 . . ?
 C37 C38 C39 121.2(2) . . ?
 C37 C38 H38 119.4 . . ?
 C13 C7 C8 117.1(2) . . ?
 C13 C7 B2 121.4(2) . . ?
 C8 C7 B2 121.4(2) . . ?
 C74 C75 H75 120.0 . . ?
 C76 C75 C74 120.0(2) . . ?
 C76 C75 H75 120.0 . . ?
 C68 C69 H69 120.6 . . ?
 C68 C69 C70 118.7(2) . . ?
 C70 C69 H69 120.6 . . ?
 C69 C70 H70 119.7 . . ?
 C71 C70 C69 120.7(2) . . ?
 C71 C70 H70 119.7 . . ?
 F3 C54 C53 117.1(2) . . ?
 F3 C54 C55 120.0(2) . . ?
 C53 C54 C55 122.9(2) . . ?
 C63 C64 B1 121.61(19) . . ?
 C59 C64 C63 116.89(19) . . ?
 C59 C64 B1 121.49(18) . . ?
 N8 C13 C7 118.5(2) . . ?
 C12 C13 N8 120.2(2) . . ?
 C12 C13 C7 121.3(2) . . ?
 C49 C66 C51 116.10(18) . . ?
 C49 C66 B1 126.44(18) . . ?
 C51 C66 B1 117.35(18) . . ?
 C46 C44 H44 119.6 . . ?
 C46 C44 C43 120.7(2) . . ?
 C43 C44 H44 119.6 . . ?
 C77 C76 C75 120.2(2) . . ?
 C77 C76 H76 119.9 . . ?
 C75 C76 H76 119.9 . . ?
 N5 C51 C52 118.53(18) . . ?
 N5 C51 C66 120.40(18) . . ?
 C52 C51 C66 121.06(19) . . ?
 C5 C4 H4 120.7 . . ?
 C5 C4 C3 118.7(3) . . ?
 C3 C4 H4 120.7 . . ?
 C58 C57 H57 120.6 . . ?
 C56 C57 C58 118.7(2) . . ?
 C56 C57 H57 120.6 . . ?
 N6 C63 C64 119.08(19) . . ?
 N6 C63 C62 120.33(19) . . ?
 C62 C63 C64 120.58(19) . . ?
 C57 C56 H56 119.5 . . ?
 C57 C56 C55 121.1(2) . . ?
 C55 C56 H56 119.5 . . ?
 N7 C8 C7 119.1(2) . . ?
 C9 C8 N7 120.1(2) . . ?
 C9 C8 C7 120.8(2) . . ?
 N5 C59 C64 118.09(18) . . ?
 C60 C59 N5 119.98(18) . . ?
 C60 C59 C64 121.93(19) . . ?
 C6 C5 H5 118.1 . . ?
 C4 C5 C6 123.8(2) . . ?
 C4 C5 H5 118.1 . . ?
 C8 C9 H9 119.9 . . ?
 C10 C9 C8 120.2(2) . . ?
 C10 C9 H9 119.9 . . ?
 C63 C62 H62 119.8 . . ?
 C61 C62 C63 120.5(2) . . ?
 C61 C62 H62 119.8 . . ?
 C42 C43 C44 120.7(2) . . ?
 C42 C43 H43 119.6 . . ?
 C44 C43 H43 119.6 . . ?
 C72 C71 H71 119.5 . . ?
 C70 C71 C72 121.0(2) . . ?
 C70 C71 H71 119.5 . . ?
 C1 C2 H2 119.4 . . ?
 C3 C2 C1 121.3(2) . . ?
 C3 C2 H2 119.4 . . ?
 C23 C24 H24 120.6 . . ?
 C25 C24 C23 118.8(3) . . ?
 C25 C24 H24 120.6 . . ?
 C12 C10 C11 119.6(2) . . ?
 C9 C10 C12 120.2(2) . . ?
 C9 C10 C11 120.2(2) . . ?
 C54 C55 C56 118.0(3) . . ?
 C54 C55 H55 121.0 . . ?
 C56 C55 H55 121.0 . . ?
 C62 C61 C65 120.5(2) . . ?
 C60 C61 C62 120.1(2) . . ?
 C60 C61 C65 119.4(2) . . ?
 C59 C60 H60 120.1 . . ?
 C61 C60 C59 119.8(2) . . ?
 C61 C60 H60 120.1 . . ?
 F1 C27 C22 116.8(2) . . ?
 F1 C27 C26 120.3(3) . . ?
 C26 C27 C22 122.9(3) . . ?
 C61 C65 H65A 109.5 . . ?
 C61 C65 H65B 109.5 . . ?
 C61 C65 H65C 109.5 . . ?
 H65A C65 H65B 109.5 . . ?
 H65A C65 H65C 109.5 . . ?
 H65B C65 H65C 109.5 . . ?
 C14 C21 H21 120.2 . . ?
 C14 C21 C20 119.5(3) . . ?
 C20 C21 H21 120.2 . . ?
 C4 C3 H3 120.0 . . ?
 C2 C3 C4 120.1(2) . . ?
 C2 C3 H3 120.0 . . ?
 C21 C14 N7 120.2(2) . . ?
 C21 C14 C15 120.0(2) . . ?
 C15 C14 N7 119.8(2) . . ?
 C10 C11 H11A 109.5 . . ?
 C10 C11 H11B 109.5 . . ?
 C10 C11 H11C 109.5 . . ?
 H11A C11 H11B 109.5 . . ?
 H11A C11 H11C 109.5 . . ?
 H11B C11 H11C 109.5 . . ?
 C6 B2 C29 129.4(2) . . ?
 C7 B2 C6 115.1(2) . . ?
 C7 B2 C29 115.5(2) . . ?
 C24 C25 H25 119.5 . . ?
 C24 C25 C26 121.0(3) . . ?
 C26 C25 H25 119.5 . . ?
 C14 C15 H15 120.0 . . ?
 C14 C15 C16 120.0(3) . . ?
 C16 C15 H15 120.0 . . ?
 C67 B1 C66 129.1(2) . . ?
 C64 B1 C67 115.35(19) . . ?
 C64 B1 C66 115.48(19) . . ?
 C21 C20 H20 119.8 . . ?
 C18 C20 C21 120.4(3) . . ?
 C18 C20 H20 119.8 . . ?
 C27 C26 C25 118.4(3) . . ?
 C27 C26 H26 120.8 . . ?
 C25 C26 H26 120.8 . . ?
 C20 C18 H18 120.2 . . ?
 C16 C18 C20 119.5(3) . . ?
 C16 C18 H18 120.2 . . ?
 C15 C16 H16 119.8 . . ?
 C18 C16 C15 120.5(3) . . ?
 C18 C16 H16 119.8 . . ?

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
 F2 C23 C24 C25 179.4(2) . . . . ?
 F4 C58 C57 C56 179.5(2) . . . . ?
 F3 C54 C55 C56 -177.7(2) . . . . ?
 F1 C27 C26 C25 -179.3(3) . . . . ?
 N8 C28 C29 C30 -172.42(19) . . . . ?
 N8 C28 C29 B2 5.1(3) . . . . ?
 N8 C22 C23 F2 2.3(3) . . . . ?
 N8 C22 C23 C24 -178.2(2) . . . . ?
 N8 C22 C27 F1 -2.3(3) . . . . ?
 N8 C22 C27 C26 178.1(3) . . . . ?
 N6 C73 C78 C77 -173.0(2) . . . . ?
 N6 C72 C71 C70 179.6(2) . . . . ?
 N6 C63 C62 C61 -179.6(2) . . . . ?
 N5 C53 C58 F4 -2.5(3) . . . . ?
 N5 C53 C58 C57 176.4(2) . . . . ?
 N5 C53 C54 F3 1.3(3) . . . . ?
 N5 C53 C54 C55 -177.0(2) . . . . ?
 N5 C59 C60 C61 176.4(2) . . . . ?
 C40 C35 C36 C37 0.0(3) . . . . ?
 C40 C35 C34 C33 9.0(2) . . . . ?
 C40 C35 C34 C41 -111.45(19) . . . . ?
 C40 C35 C34 C47 134.81(18) . . . . ?
 C40 C31 C30 C29 171.2(2) . . . . ?
 C40 C39 C38 C37 -0.7(4) . . . . ?
 C35 C40 C31 C33 0.6(2) . . . . ?
 C35 C40 C31 C30 -172.8(2) . . . . ?
 C35 C40 C39 C38 2.0(3) . . . . ?
 C35 C36 C37 C38 1.4(3) . . . . ?
 C35 C34 C47 C48 116.2(2) . . . . ?
 C35 C34 C47 C52 -64.3(3) . . . . ?
 N7 C1 C2 C3 177.2(2) . . . . ?
 N7 C8 C9 C10 -178.1(3) . . . . ?
 N7 C14 C15 C16 178.5(3) . . . . ?
 C32 C33 C31 C40 -170.15(19) . . . . ?
 C32 C33 C31 C30 4.1(3) . . . . ?
 C32 C33 C34 C35 166.5(2) . . . . ?
 C32 C33 C34 C41 -75.6(3) . . . . ?
 C32 C33 C34 C47 41.0(3) . . . . ?
 C32 C28 C29 C30 6.0(3) . . . . ?
 C32 C28 C29 B2 -176.4(2) . . . . ?
 C33 C32 C28 N8 174.82(19) . . . . ?
 C33 C32 C28 C29 -3.7(3) . . . . ?
 C33 C31 C30 C29 -1.5(3) . . . . ?
 C33 C34 C47 C48 -126.08(19) . . . . ?
 C33 C34 C47 C52 53.4(3) . . . . ?
 C28 N8 C22 C23 88.5(3) . . . . ?
 C28 N8 C22 C27 -90.5(3) . . . . ?
 C28 N8 C13 C12 168.2(2) . . . . ?
 C28 N8 C13 C7 -12.4(3) . . . . ?
 C28 C32 C33 C31 -1.6(3) . . . . ?
 C28 C32 C33 C34 -176.35(19) . . . . ?
 C28 C29 B2 C6 167.0(2) . . . . ?
 C28 C29 B2 C7 -12.1(3) . . . . ?
 C22 N8 C28 C32 1.5(3) . . . . ?
 C22 N8 C28 C29 -180.0(2) . . . . ?
 C22 N8 C13 C12 -4.2(3) . . . . ?
 C22 N8 C13 C7 175.2(2) . . . . ?
 C22 C23 C24 C25 -0.1(4) . . . . ?
 C22 C27 C26 C25 0.3(5) . . . . ?
 C74 C73 C78 C77 1.8(4) . . . . ?
 C74 C75 C76 C77 1.2(4) . . . . ?
 C36 C35 C34 C33 -171.3(2) . . . . ?
 C36 C35 C34 C41 68.3(3) . . . . ?
 C36 C35 C34 C47 -45.4(3) . . . . ?
 C36 C37 C38 C39 -1.1(4) . . . . ?
 C31 C40 C35 C36 173.85(19) . . . . ?
 C31 C40 C35 C34 -6.4(2) . . . . ?
 C31 C40 C39 C38 -172.4(2) . . . . ?
 C31 C33 C34 C35 -8.7(2) . . . . ?
 C31 C33 C34 C41 109.2(2) . . . . ?
 C31 C33 C34 C47 -134.27(19) . . . . ?
 C31 C30 C29 C28 -3.4(3) . . . . ?
 C31 C30 C29 B2 179.3(2) . . . . ?
 C30 C29 B2 C6 -15.8(4) . . . . ?
 C30 C29 B2 C7 165.2(2) . . . . ?
 C67 C72 C71 C70 1.0(3) . . . . ?
 C67 C68 C69 C70 1.8(3) . . . . ?
 C6 C1 C2 C3 -1.8(4) . . . . ?
 C45 C46 C44 C43 -0.2(3) . . . . ?
 C45 C41 C34 C35 -122.75(19) . . . . ?
 C45 C41 C34 C33 124.91(19) . . . . ?
 C45 C41 C34 C47 0.0(2) . . . . ?
 C45 C41 C42 C43 -1.4(3) . . . . ?
 C39 C40 C35 C36 -1.8(3) . . . . ?
 C39 C40 C35 C34 178.01(19) . . . . ?
 C39 C40 C31 C33 175.5(2) . . . . ?
 C39 C40 C31 C30 2.2(4) . . . . ?
 C73 N6 C72 C67 -177.29(19) . . . . ?
 C73 N6 C72 C71 4.1(3) . . . . ?
 C73 N6 C63 C64 -179.23(19) . . . . ?
 C73 N6 C63 C62 1.8(3) . . . . ?
 C73 C74 C75 C76 0.0(4) . . . . ?
 C73 C78 C77 C76 -0.7(4) . . . . ?
 C49 C66 C51 N5 -170.81(19) . . . . ?
 C49 C66 C51 C52 10.0(3) . . . . ?
 C49 C66 B1 C67 -11.5(4) . . . . ?
 C49 C66 B1 C64 170.8(2) . . . . ?
 C78 C77 C76 C75 -0.8(4) . . . . ?
 C72 N6 C73 C74 80.4(3) . . . . ?
 C72 N6 C73 C78 -104.7(3) . . . . ?
 C72 N6 C63 C64 -0.2(3) . . . . ?
 C72 N6 C63 C62 -179.1(2) . . . . ?
 C72 C67 C68 C69 -2.5(3) . . . . ?
 C72 C67 B1 C64 -3.2(3) . . . . ?
 C72 C67 B1 C66 179.2(2) . . . . ?
 C23 C22 C27 F1 178.6(2) . . . . ?
 C23 C22 C27 C26 -0.9(4) . . . . ?
 C23 C24 C25 C26 -0.6(4) . . . . ?
 C1 N7 C8 C7 -3.4(4) . . . . ?
 C1 N7 C8 C9 177.2(2) . . . . ?
 C1 N7 C14 C21 92.4(3) . . . . ?
 C1 N7 C14 C15 -86.1(3) . . . . ?
 C1 C6 C5 C4 -1.2(4) . . . . ?
 C1 C6 B2 C29 174.7(2) . . . . ?
 C1 C6 B2 C7 -6.2(3) . . . . ?
 C1 C2 C3 C4 0.0(4) . . . . ?
 C46 C45 C41 C34 -178.79(19) . . . . ?
 C46 C45 C41 C42 2.8(3) . . . . ?
 C46 C45 C48 C49 -6.2(4) . . . . ?
 C46 C45 C48 C47 177.3(2) . . . . ?
 C46 C44 C43 C42 1.6(4) . . . . ?
 C41 C45 C46 C44 -2.0(3) . . . . ?
 C41 C45 C48 C49 172.3(2) . . . . ?
 C41 C45 C48 C47 -4.2(2) . . . . ?
 C41 C34 C47 C48 -2.6(2) . . . . ?
 C41 C34 C47 C52 176.8(2) . . . . ?
 C41 C42 C43 C44 -0.8(3) . . . . ?
 C34 C35 C36 C37 -179.7(2) . . . . ?
 C34 C33 C31 C40 5.5(2) . . . . ?
 C34 C33 C31 C30 179.76(19) . . . . ?
 C34 C41 C42 C43 -179.5(2) . . . . ?
 C34 C47 C48 C45 4.3(2) . . . . ?
 C34 C47 C48 C49 -172.74(19) . . . . ?
 C34 C47 C52 C51 176.7(2) . . . . ?
 C47 C52 C51 N5 175.66(19) . . . . ?
 C47 C52 C51 C66 -5.2(3) . . . . ?
 C68 C67 C72 N6 -177.55(19) . . . . ?
 C68 C67 C72 C71 1.0(3) . . . . ?
 C68 C67 B1 C64 172.3(2) . . . . ?
 C68 C67 B1 C66 -5.4(4) . . . . ?
 C68 C69 C70 C71 0.4(3) . . . . ?
 C48 C45 C46 C44 176.4(2) . . . . ?
 C48 C45 C41 C34 2.5(2) . . . . ?
 C48 C45 C41 C42 -175.85(19) . . . . ?
 C48 C49 C66 C51 -6.2(3) . . . . ?
 C48 C49 C66 B1 169.8(2) . . . . ?
 C48 C47 C52 C51 -3.9(3) . . . . ?
 C53 N5 C51 C52 -11.3(3) . . . . ?
 C53 N5 C51 C66 169.5(2) . . . . ?
 C53 N5 C59 C64 179.48(19) . . . . ?
 C53 N5 C59 C60 0.3(3) . . . . ?
 C53 C58 C57 C56 0.5(4) . . . . ?
 C53 C54 C55 C56 0.6(4) . . . . ?
 C52 C47 C48 C45 -175.25(19) . . . . ?
 C52 C47 C48 C49 7.7(3) . . . . ?
 C58 C53 C54 F3 177.2(2) . . . . ?
 C58 C53 C54 C55 -1.1(4) . . . . ?
 C58 C57 C56 C55 -1.2(4) . . . . ?
 C42 C41 C34 C35 55.5(3) . . . . ?
 C42 C41 C34 C33 -56.9(3) . . . . ?
 C42 C41 C34 C47 178.2(2) . . . . ?
 C7 C8 C9 C10 2.5(4) . . . . ?
 C75 C74 C73 N6 173.4(2) . . . . ?
 C75 C74 C73 C78 -1.5(3) . . . . ?
 C69 C70 C71 C72 -1.8(4) . . . . ?
 C54 C53 C58 F4 -178.3(2) . . . . ?
 C54 C53 C58 C57 0.6(3) . . . . ?
 C64 C63 C62 C61 1.4(3) . . . . ?
 C64 C59 C60 C61 -2.8(4) . . . . ?
 C13 N8 C28 C32 -170.8(2) . . . . ?
 C13 N8 C28 C29 7.7(3) . . . . ?
 C13 N8 C22 C23 -98.6(3) . . . . ?
 C13 N8 C22 C27 82.4(3) . . . . ?
 C13 C12 C10 C9 -3.4(4) . . . . ?
 C13 C12 C10 C11 175.9(3) . . . . ?
 C13 C7 C8 N7 175.9(2) . . . . ?
 C13 C7 C8 C9 -4.7(4) . . . . ?
 C13 C7 B2 C6 -171.5(2) . . . . ?
 C13 C7 B2 C29 7.7(3) . . . . ?
 C66 C49 C48 C45 -178.7(2) . . . . ?
 C66 C49 C48 C47 -2.4(3) . . . . ?
 C51 N5 C53 C58 101.2(2) . . . . ?
 C51 N5 C53 C54 -83.2(3) . . . . ?
 C51 N5 C59 C64 -9.3(3) . . . . ?
 C51 N5 C59 C60 171.6(2) . . . . ?
 C51 C66 B1 C67 164.4(2) . . . . ?
 C51 C66 B1 C64 -13.3(3) . . . . ?
 C57 C56 C55 C54 0.6(4) . . . . ?
 C63 N6 C73 C74 -100.5(3) . . . . ?
 C63 N6 C73 C78 74.4(3) . . . . ?
 C63 N6 C72 C67 3.7(3) . . . . ?
 C63 N6 C72 C71 -174.9(2) . . . . ?
 C63 C64 C59 N5 -173.69(19) . . . . ?
 C63 C64 C59 C60 5.5(3) . . . . ?
 C63 C64 B1 C67 6.7(3) . . . . ?
 C63 C64 B1 C66 -175.35(19) . . . . ?
 C63 C62 C61 C60 1.5(4) . . . . ?
 C63 C62 C61 C65 -177.3(2) . . . . ?
 C8 N7 C1 C6 6.1(4) . . . . ?
 C8 N7 C1 C2 -172.9(2) . . . . ?
 C8 N7 C14 C21 -93.2(3) . . . . ?
 C8 N7 C14 C15 88.4(3) . . . . ?
 C8 C7 C13 N8 -176.5(2) . . . . ?
 C8 C7 C13 C12 2.9(4) . . . . ?
 C8 C7 B2 C6 8.9(3) . . . . ?
 C8 C7 B2 C29 -171.8(2) . . . . ?
 C8 C9 C10 C12 1.6(4) . . . . ?
 C8 C9 C10 C11 -177.7(3) . . . . ?
 C59 N5 C53 C58 -86.9(3) . . . . ?
 C59 N5 C53 C54 88.7(3) . . . . ?
 C59 N5 C51 C52 177.6(2) . . . . ?
 C59 N5 C51 C66 -1.6(3) . . . . ?
 C59 C64 C63 N6 176.28(19) . . . . ?
 C59 C64 C63 C62 -4.7(3) . . . . ?
 C59 C64 B1 C67 -174.86(19) . . . . ?
 C59 C64 B1 C66 3.1(3) . . . . ?
 C5 C6 C1 N7 -176.6(2) . . . . ?
 C5 C6 C1 C2 2.3(4) . . . . ?
 C5 C6 B2 C29 -9.9(4) . . . . ?
 C5 C6 B2 C7 169.2(2) . . . . ?
 C5 C4 C3 C2 1.2(4) . . . . ?
 C62 C61 C60 C59 -0.8(4) . . . . ?
 C24 C25 C26 C27 0.5(5) . . . . ?
 C10 C12 C13 N8 -179.5(2) . . . . ?
 C10 C12 C13 C7 1.1(4) . . . . ?
 C27 C22 C23 F2 -178.7(2) . . . . ?
 C27 C22 C23 C24 0.9(3) . . . . ?
 C65 C61 C60 C59 178.0(2) . . . . ?
 C21 C14 C15 C16 0.0(4) . . . . ?
 C21 C20 C18 C16 1.0(4) . . . . ?
 C3 C4 C5 C6 -0.6(4) . . . . ?
 C14 N7 C1 C6 -179.8(2) . . . . ?
 C14 N7 C1 C2 1.2(4) . . . . ?
 C14 N7 C8 C7 -177.5(2) . . . . ?
 C14 N7 C8 C9 3.1(4) . . . . ?
 C14 C21 C20 C18 -0.8(4) . . . . ?
 C14 C15 C16 C18 0.2(5) . . . . ?
 B2 C6 C1 N7 -0.9(4) . . . . ?
 B2 C6 C1 C2 178.1(2) . . . . ?
 B2 C6 C5 C4 -176.7(2) . . . . ?
 B2 C7 C13 N8 3.9(3) . . . . ?
 B2 C7 C13 C12 -176.7(2) . . . . ?
 B2 C7 C8 N7 -4.5(4) . . . . ?
 B2 C7 C8 C9 174.9(2) . . . . ?
 B1 C67 C72 N6 -1.7(3) . . . . ?
 B1 C67 C72 C71 176.9(2) . . . . ?
 B1 C67 C68 C69 -178.0(2) . . . . ?
 B1 C64 C63 N6 -5.2(3) . . . . ?
 B1 C64 C63 C62 173.8(2) . . . . ?
 B1 C64 C59 N5 7.8(3) . . . . ?
 B1 C64 C59 C60 -173.1(2) . . . . ?
 B1 C66 C51 N5 12.8(3) . . . . ?
 B1 C66 C51 C52 -166.33(19) . . . . ?
 C20 C21 C14 N7 -178.2(2) . . . . ?
 C20 C21 C14 C15 0.3(4) . . . . ?
 C20 C18 C16 C15 -0.7(5) . . . . ?


_olex2_submission_special_instructions  'No special instructions were received'
