data_2_0m
_audit_creation_date               2024-08-01
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2019/2'
_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        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     12.6662(5)
_cell_length_b                     27.0217(11)
_cell_length_c                     19.9702(8)
_cell_angle_alpha                  90
_cell_angle_beta                   104.460(2)
_cell_angle_gamma                  90
_cell_volume                       6618.5(5)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9901
_cell_measurement_temperature      150.00
_cell_measurement_theta_max        63.60
_cell_measurement_theta_min        2.81
_shelx_estimated_absorpt_T_max     0.955
_shelx_estimated_absorpt_T_min     0.889
_exptl_absorpt_coefficient_mu      0.577
_exptl_absorpt_correction_T_max    0.7524
_exptl_absorpt_correction_T_min    0.4350
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1523 before and 0.0908 after correction.
The Ratio of minimum to maximum transmission is 0.5781.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.105
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               2280
_exptl_crystal_size_max            0.21
_exptl_crystal_size_mid            0.15
_exptl_crystal_size_min            0.08
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0792
_diffrn_reflns_av_unetI/netI       0.0560
_diffrn_reflns_Laue_measured_fraction_full  0.979
_diffrn_reflns_Laue_measured_fraction_max  0.979
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         31
_diffrn_reflns_limit_k_min         -26
_diffrn_reflns_limit_l_max         23
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              46194
_diffrn_reflns_point_group_measured_fraction_full  0.979
_diffrn_reflns_point_group_measured_fraction_max  0.979
_diffrn_reflns_theta_full          63.800
_diffrn_reflns_theta_max           63.800
_diffrn_reflns_theta_min           2.810
_diffrn_ambient_temperature        150.00
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.979
_diffrn_measured_fraction_theta_max  0.979
_diffrn_measurement_device_type    'D8 VENTURE'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_diffrn_source_current             1.2
_diffrn_source_power               0.06
_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                  7447
_reflns_number_total               10706
_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 V8.40A (Bruker, 2019)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max           0.731
_refine_diff_density_min           -0.456
_refine_diff_density_rms           0.055
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.045
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       768
_refine_ls_number_reflns           10706
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0963
_refine_ls_R_factor_gt             0.0711
_refine_ls_restrained_S_all        1.045
_refine_ls_shift/su_max            0.010
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1152P)²+4.0085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2021
_refine_ls_wR_factor_ref           0.2241
_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:
 C34(H34), C37(H37), C2(H2), C60(H60), C51(H51), C29(H29), C62(H62), C6(H6),
 C66(H66), C19(H19), C16(H16), C70(H70), C56(H56), C68(H68), C43(H43), C67(H67),
  C23(H23), C18(H18), C50(H50), C24(H24), C9(H9), C53(H53), C13(H13), C69(H69),
 C55(H55), C12(H12), C54(H54), C44(H44), C47(H47), C49(H49), C10(H10), C25(H25),
  C11(H11), C46(H46), C45(H45), C73(H73), C48(H48), C74(H74), C75(H75), C17(H17)
2.b Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C7(H7A,H7B,H7C)
;
_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
 F3 F 0.5202(2) 0.65241(8) 0.17438(14) 0.0763(7) Uani 1 1 d . . . . .
 F4 F 0.3809(2) 0.78495(9) 0.27415(16) 0.0920(9) Uani 1 1 d . . . . .
 N4 N 0.8462(2) 0.62271(10) 0.71282(14) 0.0443(6) Uani 1 1 d . . . . .
 N3 N 0.6672(2) 0.50036(9) 0.82505(14) 0.0446(6) Uani 1 1 d . . . . .
 F1 F 0.8102(2) 0.71513(9) 0.75759(15) 0.0895(8) Uani 1 1 d . . . . .
 N1 N 0.0528(2) 0.59218(10) 0.23102(14) 0.0463(7) Uani 1 1 d . . . . .
 N2 N 0.3894(2) 0.68368(10) 0.25625(13) 0.0441(6) Uani 1 1 d . . . . .
 F2 F 1.0483(3) 0.61024(12) 0.6837(2) 0.1291(14) Uani 1 1 d . . . . .
 C58 C 0.7541(3) 0.56107(11) 0.76682(16) 0.0402(7) Uani 1 1 d . . . . .
 C59 C 0.8424(3) 0.59400(11) 0.77073(17) 0.0443(8) Uani 1 1 d . . . . .
 C35 C 0.7648(3) 0.62282(11) 0.65038(16) 0.0416(7) Uani 1 1 d . . . . .
 C63 C 0.7534(3) 0.53289(11) 0.82633(17) 0.0412(7) Uani 1 1 d . . . . .
 C36 C 0.6705(3) 0.59303(11) 0.64292(16) 0.0422(7) Uani 1 1 d . . . . .
 C4 C 0.2218(3) 0.63823(11) 0.24711(16) 0.0413(7) Uani 1 1 d . . . . .
 C27 C 0.4377(3) 0.66557(12) 0.32257(16) 0.0437(8) Uani 1 1 d . . . . .
 C34 C 0.7803(3) 0.65282(11) 0.59588(16) 0.0421(7) Uani 1 1 d . . . . .
 H34 H 0.845247 0.671588 0.601204 0.051 Uiso 1 1 calc R U . . .
 C30 C 0.5339(3) 0.63630(12) 0.45740(16) 0.0458(8) Uani 1 1 d . . . . .
 C33 C 0.7007(3) 0.65466(12) 0.53513(16) 0.0437(8) Uani 1 1 d . . . . .
 C5 C 0.2822(3) 0.67361(11) 0.21929(16) 0.0417(7) Uani 1 1 d . . . . .
 C31 C 0.5905(3) 0.66725(12) 0.42163(17) 0.0447(8) Uani 1 1 d . . . . .
 C42 C 0.7101(3) 0.73857(12) 0.47210(16) 0.0467(8) Uani 1 1 d . . . . .
 C28 C 0.3807(3) 0.63235(12) 0.35614(17) 0.0458(8) Uani 1 1 d . . . . .
 C3 C 0.1138(3) 0.62863(12) 0.20734(17) 0.0451(8) Uani 1 1 d . . . . .
 C65 C 0.6669(3) 0.47289(12) 0.88680(16) 0.0445(8) Uani 1 1 d . . . . .
 C21 C 0.4502(3) 0.71781(12) 0.22607(16) 0.0438(8) Uani 1 1 d . . . . .
 C57 C 0.5830(3) 0.49115(12) 0.76550(17) 0.0460(8) Uani 1 1 d . . . . .
 C38 C 0.6028(3) 0.62778(12) 0.52720(17) 0.0445(8) Uani 1 1 d . . . . .
 C32 C 0.7015(3) 0.68232(12) 0.46826(16) 0.0441(8) Uani 1 1 d . . . . .
 C37 C 0.5891(3) 0.59802(11) 0.58037(16) 0.0436(8) Uani 1 1 d . . . . .
 H37 H 0.522768 0.580244 0.574827 0.052 Uiso 1 1 calc R U . . .
 C39 C 0.7999(3) 0.66894(13) 0.44050(16) 0.0480(8) Uani 1 1 d . . . . .
 C15 C 0.1988(3) 0.57018(12) 0.33211(17) 0.0468(8) Uani 1 1 d . . . . .
 C14 C 0.0927(3) 0.56244(12) 0.28866(17) 0.0464(8) Uani 1 1 d . . . . .
 C61 C 0.9227(3) 0.57003(12) 0.88867(17) 0.0475(8) Uani 1 1 d . . . . .
 C2 C 0.0691(3) 0.65351(13) 0.14558(18) 0.0498(8) Uani 1 1 d . . . . .
 H2 H -0.003444 0.646711 0.120194 0.060 Uiso 1 1 calc R U . . .
 C60 C 0.9258(3) 0.59812(12) 0.83076(17) 0.0475(8) Uani 1 1 d . . . . .
 H60 H 0.984845 0.620119 0.832257 0.057 Uiso 1 1 calc R U . . .
 C51 C 0.5443(3) 0.68211(12) 0.35610(16) 0.0445(8) Uani 1 1 d . . . . .
 H51 H 0.582870 0.703426 0.332709 0.053 Uiso 1 1 calc R U . . .
 C71 C 0.9282(3) 0.66059(13) 0.72248(17) 0.0486(8) Uani 1 1 d . . . . .
 C52 C 0.5789(3) 0.51577(12) 0.70310(18) 0.0488(8) Uani 1 1 d . . . . .
 C22 C 0.5176(3) 0.70141(13) 0.18617(18) 0.0503(8) Uani 1 1 d . . . . .
 C29 C 0.4320(3) 0.61959(12) 0.42470(17) 0.0475(8) Uani 1 1 d . . . . .
 H29 H 0.394704 0.598591 0.449285 0.057 Uiso 1 1 calc R U . . .
 C40 C 0.8540(3) 0.71175(14) 0.42879(17) 0.0531(9) Uani 1 1 d . . . . .
 C41 C 0.7962(3) 0.75516(13) 0.44594(18) 0.0529(9) Uani 1 1 d . . . . .
 C62 C 0.8377(3) 0.53769(12) 0.88645(18) 0.0474(8) Uani 1 1 d . . . . .
 H62 H 0.836243 0.518525 0.926096 0.057 Uiso 1 1 calc R U . . .
 C1 C 0.1317(3) 0.68845(13) 0.12133(18) 0.0506(8) Uani 1 1 d . . . . .
 C6 C 0.2386(3) 0.69777(12) 0.15754(17) 0.0473(8) Uani 1 1 d . . . . .
 H6 H 0.281682 0.720727 0.139890 0.057 Uiso 1 1 calc R U . . .
 C66 C 0.6178(3) 0.49213(14) 0.93562(19) 0.0531(9) Uani 1 1 d . . . . .
 H66 H 0.585950 0.524155 0.929613 0.064 Uiso 1 1 calc R U . . .
 C19 C 0.0267(3) 0.52394(13) 0.3031(2) 0.0543(9) Uani 1 1 d . . . . .
 H19 H -0.044346 0.519103 0.274145 0.065 Uiso 1 1 calc R U . . .
 C16 C 0.2334(3) 0.53589(12) 0.38738(19) 0.0531(9) Uani 1 1 d . . . . .
 H16 H 0.305061 0.538959 0.416363 0.064 Uiso 1 1 calc R U . . .
 C8 C -0.0562(3) 0.58329(13) 0.18921(18) 0.0493(8) Uani 1 1 d . . . . .
 C70 C 0.7142(3) 0.42683(13) 0.89647(18) 0.0538(9) Uani 1 1 d . . . . .
 H70 H 0.749438 0.413867 0.863511 0.065 Uiso 1 1 calc R U . . .
 C56 C 0.5038(3) 0.45555(13) 0.77013(19) 0.0550(9) Uani 1 1 d . . . . .
 H56 H 0.505648 0.440274 0.813265 0.066 Uiso 1 1 calc R U . . .
 C68 C 0.6602(3) 0.41787(14) 1.0025(2) 0.0591(10) Uani 1 1 d . . . . .
 H68 H 0.656509 0.398688 1.041772 0.071 Uiso 1 1 calc R U . . .
 C43 C 0.6409(3) 0.77222(14) 0.49148(19) 0.0596(10) Uani 1 1 d . . . . .
 H43 H 0.582267 0.761052 0.509391 0.071 Uiso 1 1 calc R U . . .
 C67 C 0.6157(3) 0.46424(15) 0.9933(2) 0.0601(10) Uani 1 1 d . . . . .
 H67 H 0.582655 0.477543 1.027149 0.072 Uiso 1 1 calc R U . . .
 C23 C 0.5799(3) 0.73303(15) 0.1578(2) 0.0600(10) Uani 1 1 d . . . . .
 H23 H 0.626283 0.720547 0.131009 0.072 Uiso 1 1 calc R U . . .
 C18 C 0.0647(4) 0.49333(13) 0.3590(2) 0.0596(10) Uani 1 1 d . . . . .
 H18 H 0.018662 0.468075 0.368938 0.071 Uiso 1 1 calc R U . . .
 C50 C 0.8374(3) 0.62257(16) 0.42886(19) 0.0614(10) Uani 1 1 d . . . . .
 H50 H 0.800483 0.593599 0.437548 0.074 Uiso 1 1 calc R U . . .
 C72 C 0.9085(4) 0.70698(14) 0.74321(19) 0.0602(10) Uani 1 1 d . . . . .
 C24 C 0.5736(3) 0.78244(16) 0.1688(2) 0.0645(11) Uani 1 1 d . . . . .
 H24 H 0.615868 0.804576 0.149234 0.077 Uiso 1 1 calc R U . . .
 C26 C 0.4468(3) 0.76792(14) 0.2355(2) 0.0593(10) Uani 1 1 d . . . . .
 C9 C -0.0725(3) 0.54981(15) 0.1349(2) 0.0619(10) Uani 1 1 d . . . . .
 H9 H -0.012669 0.532008 0.126205 0.074 Uiso 1 1 calc R U . . .
 C53 C 0.4978(3) 0.49962(13) 0.6451(2) 0.0592(10) Uani 1 1 d . . . . .
 H53 H 0.495689 0.513814 0.601242 0.071 Uiso 1 1 calc R U . . .
 C13 C -0.1430(3) 0.60886(14) 0.2024(2) 0.0602(10) Uani 1 1 d . . . . .
 H13 H -0.131952 0.631609 0.239770 0.072 Uiso 1 1 calc R U . . .
 C69 C 0.7104(4) 0.39941(15) 0.9540(2) 0.0624(10) Uani 1 1 d . . . . .
 H69 H 0.742662 0.367473 0.960338 0.075 Uiso 1 1 calc R U . . .
 C55 C 0.4235(3) 0.44285(14) 0.7122(2) 0.0624(10) Uani 1 1 d . . . . .
 H55 H 0.369488 0.419310 0.715844 0.075 Uiso 1 1 calc R U . . .
 C64 C 1.0130(3) 0.57513(15) 0.95345(19) 0.0626(10) Uani 1 1 d . . . . .
 H64A H 1.015614 0.545447 0.982012 0.094 Uiso 1 1 calc R U . . .
 H64B H 0.999582 0.604222 0.979420 0.094 Uiso 1 1 calc R U . . .
 H64C H 1.082768 0.579034 0.941118 0.094 Uiso 1 1 calc R U . . .
 C12 C -0.2467(3) 0.60094(16) 0.1603(3) 0.0708(12) Uani 1 1 d . . . . .
 H12 H -0.307094 0.618561 0.168654 0.085 Uiso 1 1 calc R U . . .
 C7 C 0.0814(4) 0.71668(16) 0.0553(2) 0.0688(11) Uani 1 1 d . . . . .
 H7A H 0.036492 0.694147 0.021373 0.103 Uiso 1 1 calc R U . . .
 H7B H 0.139374 0.730561 0.036433 0.103 Uiso 1 1 calc R U . . .
 H7C H 0.035774 0.743543 0.065466 0.103 Uiso 1 1 calc R U . . .
 C54 C 0.4212(4) 0.46402(14) 0.6493(2) 0.0667(11) Uani 1 1 d . . . . .
 H54 H 0.367493 0.454308 0.609111 0.080 Uiso 1 1 calc R U . . .
 C44 C 0.6579(4) 0.82215(16) 0.4845(2) 0.0726(12) Uani 1 1 d . . . . .
 H44 H 0.610790 0.845387 0.497904 0.087 Uiso 1 1 calc R U . . .
 C47 C 0.9481(4) 0.70778(19) 0.4052(2) 0.0721(12) Uani 1 1 d . . . . .
 H47 H 0.986636 0.736522 0.397492 0.087 Uiso 1 1 calc R U . . .
 B2 B 0.6641(3) 0.55687(13) 0.70162(19) 0.0425(8) Uani 1 1 d . . . . .
 C49 C 0.9303(4) 0.61921(19) 0.4042(2) 0.0735(12) Uani 1 1 d . . . . .
 H49 H 0.956523 0.587671 0.394861 0.088 Uiso 1 1 calc R U . . .
 C10 C -0.1756(4) 0.54258(18) 0.0940(2) 0.0720(12) Uani 1 1 d . . . . .
 H10 H -0.186684 0.519911 0.056543 0.086 Uiso 1 1 calc R U . . .
 C25 C 0.5076(4) 0.80095(14) 0.2075(2) 0.0673(11) Uani 1 1 d . . . . .
 H25 H 0.503612 0.835543 0.215015 0.081 Uiso 1 1 calc R U . . .
 C11 C -0.2626(4) 0.56759(17) 0.1064(2) 0.0727(12) Uani 1 1 d . . . . .
 H11 H -0.333770 0.562002 0.078023 0.087 Uiso 1 1 calc R U . . .
 B1 B 0.2686(3) 0.61257(14) 0.31449(19) 0.0425(8) Uani 1 1 d . . . . .
 C46 C 0.8121(4) 0.80554(16) 0.4386(2) 0.0687(11) Uani 1 1 d . . . . .
 H46 H 0.870063 0.816997 0.420286 0.082 Uiso 1 1 calc R U . . .
 C76 C 1.0266(4) 0.65432(16) 0.7069(2) 0.0742(12) Uani 1 1 d . . . . .
 C45 C 0.7425(4) 0.83884(16) 0.4583(2) 0.0767(13) Uani 1 1 d . . . . .
 H45 H 0.752960 0.873370 0.453786 0.092 Uiso 1 1 calc R U . . .
 C73 C 0.9830(5) 0.74498(16) 0.7519(2) 0.0764(13) Uani 1 1 d . . . . .
 H73 H 0.965914 0.776833 0.766419 0.092 Uiso 1 1 calc R U . . .
 C48 C 0.9844(4) 0.6612(2) 0.3932(2) 0.0817(14) Uani 1 1 d . . . . .
 H48 H 1.048394 0.658171 0.376879 0.098 Uiso 1 1 calc R U . . .
 C74 C 1.0796(5) 0.73593(19) 0.7396(2) 0.0843(15) Uani 1 1 d . . . . .
 H74 H 1.133043 0.761374 0.747470 0.101 Uiso 1 1 calc R U . . .
 C75 C 1.1037(4) 0.6918(2) 0.7162(3) 0.0956(17) Uani 1 1 d . . . . .
 H75 H 1.172257 0.686321 0.706139 0.115 Uiso 1 1 calc R U . . .
 C17 C 0.1683(4) 0.49881(14) 0.4006(2) 0.0668(11) Uani 1 1 d . . . . .
 H17 H 0.194445 0.476908 0.438279 0.080 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
 F3 C22 1.347(4) . ?
 F4 C26 1.351(4) . ?
 N4 C59 1.403(4) . ?
 N4 C35 1.406(4) . ?
 N4 C71 1.436(4) . ?
 N3 C63 1.398(4) . ?
 N3 C65 1.440(4) . ?
 N3 C57 1.407(4) . ?
 F1 C72 1.363(5) . ?
 N1 C3 1.404(4) . ?
 N1 C14 1.391(4) . ?
 N1 C8 1.444(4) . ?
 N2 C27 1.401(4) . ?
 N2 C5 1.401(4) . ?
 N2 C21 1.428(4) . ?
 F2 C76 1.331(5) . ?
 C58 C59 1.416(5) . ?
 C58 C63 1.413(4) . ?
 C58 B2 1.505(5) . ?
 C59 C60 1.390(5) . ?
 C35 C36 1.417(5) . ?
 C35 C34 1.410(4) . ?
 C63 C62 1.399(5) . ?
 C36 C37 1.413(5) . ?
 C36 B2 1.543(5) . ?
 C4 C5 1.421(4) . ?
 C4 C3 1.424(5) . ?
 C4 B1 1.498(5) . ?
 C27 C28 1.420(5) . ?
 C27 C51 1.422(5) . ?
 C34 H34 0.9500 . ?
 C34 C33 1.371(5) . ?
 C30 C31 1.407(5) . ?
 C30 C38 1.466(5) . ?
 C30 C29 1.369(5) . ?
 C33 C38 1.412(5) . ?
 C33 C32 1.533(4) . ?
 C5 C6 1.383(5) . ?
 C31 C32 1.534(5) . ?
 C31 C51 1.354(5) . ?
 C42 C32 1.525(5) . ?
 C42 C41 1.396(5) . ?
 C42 C43 1.384(5) . ?
 C28 C29 1.404(5) . ?
 C28 B1 1.551(5) . ?
 C3 C2 1.395(5) . ?
 C65 C66 1.382(5) . ?
 C65 C70 1.374(5) . ?
 C21 C22 1.378(5) . ?
 C21 C26 1.369(5) . ?
 C57 C52 1.402(5) . ?
 C57 C56 1.410(5) . ?
 C38 C37 1.377(4) . ?
 C32 C39 1.529(5) . ?
 C37 H37 0.9500 . ?
 C39 C40 1.394(5) . ?
 C39 C50 1.380(5) . ?
 C15 C14 1.421(5) . ?
 C15 C16 1.424(5) . ?
 C15 B1 1.540(5) . ?
 C14 C19 1.409(5) . ?
 C61 C60 1.392(5) . ?
 C61 C62 1.379(5) . ?
 C61 C64 1.504(5) . ?
 C2 H2 0.9500 . ?
 C2 C1 1.395(5) . ?
 C60 H60 0.9500 . ?
 C51 H51 0.9500 . ?
 C71 C72 1.363(5) . ?
 C71 C76 1.369(5) . ?
 C52 C53 1.412(5) . ?
 C52 B2 1.554(5) . ?
 C22 C23 1.377(5) . ?
 C29 H29 0.9500 . ?
 C40 C41 1.468(5) . ?
 C40 C47 1.390(5) . ?
 C41 C46 1.389(5) . ?
 C62 H62 0.9500 . ?
 C1 C6 1.389(5) . ?
 C1 C7 1.519(5) . ?
 C6 H6 0.9500 . ?
 C66 H66 0.9500 . ?
 C66 C67 1.382(5) . ?
 C19 H19 0.9500 . ?
 C19 C18 1.375(6) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.365(5) . ?
 C8 C9 1.387(5) . ?
 C8 C13 1.379(5) . ?
 C70 H70 0.9500 . ?
 C70 C69 1.379(5) . ?
 C56 H56 0.9500 . ?
 C56 C55 1.379(5) . ?
 C68 H68 0.9500 . ?
 C68 C67 1.367(5) . ?
 C68 C69 1.378(5) . ?
 C43 H43 0.9500 . ?
 C43 C44 1.379(6) . ?
 C67 H67 0.9500 . ?
 C23 H23 0.9500 . ?
 C23 C24 1.359(6) . ?
 C18 H18 0.9500 . ?
 C18 C17 1.375(6) . ?
 C50 H50 0.9500 . ?
 C50 C49 1.387(6) . ?
 C72 C73 1.376(6) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.366(6) . ?
 C26 C25 1.385(5) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.370(6) . ?
 C53 H53 0.9500 . ?
 C53 C54 1.384(5) . ?
 C13 H13 0.9500 . ?
 C13 C12 1.389(6) . ?
 C69 H69 0.9500 . ?
 C55 H55 0.9500 . ?
 C55 C54 1.374(6) . ?
 C64 H64A 0.9800 . ?
 C64 H64B 0.9800 . ?
 C64 H64C 0.9800 . ?
 C12 H12 0.9500 . ?
 C12 C11 1.379(6) . ?
 C7 H7A 0.9800 . ?
 C7 H7B 0.9800 . ?
 C7 H7C 0.9800 . ?
 C54 H54 0.9500 . ?
 C44 H44 0.9500 . ?
 C44 C45 1.380(6) . ?
 C47 H47 0.9500 . ?
 C47 C48 1.381(7) . ?
 C49 H49 0.9500 . ?
 C49 C48 1.371(7) . ?
 C10 H10 0.9500 . ?
 C10 C11 1.367(6) . ?
 C25 H25 0.9500 . ?
 C11 H11 0.9500 . ?
 C46 H46 0.9500 . ?
 C46 C45 1.384(6) . ?
 C76 C75 1.386(6) . ?
 C45 H45 0.9500 . ?
 C73 H73 0.9500 . ?
 C73 C74 1.330(7) . ?
 C48 H48 0.9500 . ?
 C74 H74 0.9500 . ?
 C74 C75 1.344(7) . ?
 C75 H75 0.9500 . ?
 C17 H17 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
 C59 N4 C35 124.3(3) . . ?
 C59 N4 C71 117.1(3) . . ?
 C35 N4 C71 117.6(3) . . ?
 C63 N3 C65 118.5(3) . . ?
 C63 N3 C57 123.4(3) . . ?
 C57 N3 C65 118.0(3) . . ?
 C3 N1 C8 116.7(3) . . ?
 C14 N1 C3 124.5(3) . . ?
 C14 N1 C8 118.7(3) . . ?
 C27 N2 C21 118.1(3) . . ?
 C5 N2 C27 124.6(3) . . ?
 C5 N2 C21 117.2(3) . . ?
 C59 C58 B2 120.8(3) . . ?
 C63 C58 C59 117.6(3) . . ?
 C63 C58 B2 121.6(3) . . ?
 N4 C59 C58 119.4(3) . . ?
 C60 C59 N4 119.4(3) . . ?
 C60 C59 C58 121.2(3) . . ?
 N4 C35 C36 120.3(3) . . ?
 N4 C35 C34 118.2(3) . . ?
 C34 C35 C36 121.4(3) . . ?
 N3 C63 C58 119.5(3) . . ?
 N3 C63 C62 119.9(3) . . ?
 C62 C63 C58 120.6(3) . . ?
 C35 C36 C37 116.6(3) . . ?
 C35 C36 B2 118.8(3) . . ?
 C37 C36 B2 124.5(3) . . ?
 C5 C4 B1 122.1(3) . . ?
 C3 C4 C5 116.1(3) . . ?
 C3 C4 B1 121.7(3) . . ?
 N2 C27 C28 120.9(3) . . ?
 N2 C27 C51 118.3(3) . . ?
 C28 C27 C51 120.7(3) . . ?
 C35 C34 H34 120.3 . . ?
 C33 C34 C35 119.4(3) . . ?
 C33 C34 H34 120.3 . . ?
 C31 C30 C38 108.6(3) . . ?
 C29 C30 C31 119.5(3) . . ?
 C29 C30 C38 131.9(3) . . ?
 C34 C33 C38 120.8(3) . . ?
 C34 C33 C32 128.7(3) . . ?
 C38 C33 C32 110.5(3) . . ?
 N2 C5 C4 118.0(3) . . ?
 C6 C5 N2 119.8(3) . . ?
 C6 C5 C4 122.2(3) . . ?
 C30 C31 C32 110.8(3) . . ?
 C51 C31 C30 121.0(3) . . ?
 C51 C31 C32 128.1(3) . . ?
 C41 C42 C32 110.8(3) . . ?
 C43 C42 C32 128.8(3) . . ?
 C43 C42 C41 120.2(3) . . ?
 C27 C28 B1 118.0(3) . . ?
 C29 C28 C27 116.7(3) . . ?
 C29 C28 B1 125.2(3) . . ?
 N1 C3 C4 118.2(3) . . ?
 C2 C3 N1 120.0(3) . . ?
 C2 C3 C4 121.8(3) . . ?
 C66 C65 N3 120.5(3) . . ?
 C70 C65 N3 119.6(3) . . ?
 C70 C65 C66 119.9(3) . . ?
 C22 C21 N2 120.9(3) . . ?
 C26 C21 N2 122.8(3) . . ?
 C26 C21 C22 116.3(3) . . ?
 N3 C57 C56 117.8(3) . . ?
 C52 C57 N3 121.3(3) . . ?
 C52 C57 C56 120.9(3) . . ?
 C33 C38 C30 108.9(3) . . ?
 C37 C38 C30 131.7(3) . . ?
 C37 C38 C33 119.3(3) . . ?
 C33 C32 C31 101.3(3) . . ?
 C42 C32 C33 117.3(3) . . ?
 C42 C32 C31 109.8(3) . . ?
 C42 C32 C39 101.5(3) . . ?
 C39 C32 C33 112.6(3) . . ?
 C39 C32 C31 115.0(3) . . ?
 C36 C37 H37 118.9 . . ?
 C38 C37 C36 122.2(3) . . ?
 C38 C37 H37 118.9 . . ?
 C40 C39 C32 110.1(3) . . ?
 C50 C39 C32 128.5(3) . . ?
 C50 C39 C40 121.4(4) . . ?
 C14 C15 C16 116.0(3) . . ?
 C14 C15 B1 118.6(3) . . ?
 C16 C15 B1 125.3(3) . . ?
 N1 C14 C15 120.9(3) . . ?
 N1 C14 C19 119.0(3) . . ?
 C19 C14 C15 120.2(3) . . ?
 C60 C61 C64 119.5(3) . . ?
 C62 C61 C60 120.1(3) . . ?
 C62 C61 C64 120.4(3) . . ?
 C3 C2 H2 120.2 . . ?
 C3 C2 C1 119.5(3) . . ?
 C1 C2 H2 120.2 . . ?
 C59 C60 C61 120.0(3) . . ?
 C59 C60 H60 120.0 . . ?
 C61 C60 H60 120.0 . . ?
 C27 C51 H51 120.2 . . ?
 C31 C51 C27 119.5(3) . . ?
 C31 C51 H51 120.2 . . ?
 C72 C71 N4 121.0(3) . . ?
 C72 C71 C76 115.4(4) . . ?
 C76 C71 N4 123.4(3) . . ?
 C57 C52 C53 116.1(3) . . ?
 C57 C52 B2 119.0(3) . . ?
 C53 C52 B2 124.9(3) . . ?
 F3 C22 C21 117.6(3) . . ?
 F3 C22 C23 119.7(3) . . ?
 C23 C22 C21 122.6(3) . . ?
 C30 C29 C28 122.4(3) . . ?
 C30 C29 H29 118.8 . . ?
 C28 C29 H29 118.8 . . ?
 C39 C40 C41 109.2(3) . . ?
 C47 C40 C39 119.5(4) . . ?
 C47 C40 C41 131.3(4) . . ?
 C42 C41 C40 108.2(3) . . ?
 C46 C41 C42 120.1(4) . . ?
 C46 C41 C40 131.6(4) . . ?
 C63 C62 H62 119.7 . . ?
 C61 C62 C63 120.6(3) . . ?
 C61 C62 H62 119.7 . . ?
 C2 C1 C7 119.3(3) . . ?
 C6 C1 C2 120.4(3) . . ?
 C6 C1 C7 120.3(3) . . ?
 C5 C6 C1 119.9(3) . . ?
 C5 C6 H6 120.0 . . ?
 C1 C6 H6 120.0 . . ?
 C65 C66 H66 120.4 . . ?
 C67 C66 C65 119.3(3) . . ?
 C67 C66 H66 120.4 . . ?
 C14 C19 H19 119.8 . . ?
 C18 C19 C14 120.4(4) . . ?
 C18 C19 H19 119.8 . . ?
 C15 C16 H16 118.5 . . ?
 C17 C16 C15 122.9(4) . . ?
 C17 C16 H16 118.5 . . ?
 C9 C8 N1 119.7(3) . . ?
 C13 C8 N1 120.0(3) . . ?
 C13 C8 C9 120.4(4) . . ?
 C65 C70 H70 120.0 . . ?
 C65 C70 C69 120.0(3) . . ?
 C69 C70 H70 120.0 . . ?
 C57 C56 H56 119.9 . . ?
 C55 C56 C57 120.2(3) . . ?
 C55 C56 H56 119.9 . . ?
 C67 C68 H68 120.5 . . ?
 C67 C68 C69 118.9(3) . . ?
 C69 C68 H68 120.5 . . ?
 C42 C43 H43 120.4 . . ?
 C44 C43 C42 119.2(4) . . ?
 C44 C43 H43 120.4 . . ?
 C66 C67 H67 119.4 . . ?
 C68 C67 C66 121.3(3) . . ?
 C68 C67 H67 119.4 . . ?
 C22 C23 H23 120.7 . . ?
 C24 C23 C22 118.7(4) . . ?
 C24 C23 H23 120.7 . . ?
 C19 C18 H18 119.6 . . ?
 C19 C18 C17 120.8(4) . . ?
 C17 C18 H18 119.6 . . ?
 C39 C50 H50 120.7 . . ?
 C39 C50 C49 118.5(4) . . ?
 C49 C50 H50 120.7 . . ?
 F1 C72 C71 117.3(3) . . ?
 F1 C72 C73 119.1(4) . . ?
 C71 C72 C73 123.6(4) . . ?
 C23 C24 H24 119.3 . . ?
 C23 C24 C25 121.4(4) . . ?
 C25 C24 H24 119.3 . . ?
 F4 C26 C21 117.4(3) . . ?
 F4 C26 C25 119.8(3) . . ?
 C21 C26 C25 122.8(4) . . ?
 C8 C9 H9 120.2 . . ?
 C10 C9 C8 119.6(4) . . ?
 C10 C9 H9 120.2 . . ?
 C52 C53 H53 118.6 . . ?
 C54 C53 C52 122.8(3) . . ?
 C54 C53 H53 118.6 . . ?
 C8 C13 H13 120.4 . . ?
 C8 C13 C12 119.1(4) . . ?
 C12 C13 H13 120.4 . . ?
 C70 C69 H69 119.7 . . ?
 C68 C69 C70 120.7(4) . . ?
 C68 C69 H69 119.7 . . ?
 C56 C55 H55 119.8 . . ?
 C54 C55 C56 120.4(4) . . ?
 C54 C55 H55 119.8 . . ?
 C61 C64 H64A 109.5 . . ?
 C61 C64 H64B 109.5 . . ?
 C61 C64 H64C 109.5 . . ?
 H64A C64 H64B 109.5 . . ?
 H64A C64 H64C 109.5 . . ?
 H64B C64 H64C 109.5 . . ?
 C13 C12 H12 119.9 . . ?
 C13 C12 C11 120.3(4) . . ?
 C11 C12 H12 119.9 . . ?
 C1 C7 H7A 109.5 . . ?
 C1 C7 H7B 109.5 . . ?
 C1 C7 H7C 109.5 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 C53 C54 H54 120.3 . . ?
 C55 C54 C53 119.3(4) . . ?
 C55 C54 H54 120.3 . . ?
 C43 C44 H44 119.5 . . ?
 C43 C44 C45 121.0(4) . . ?
 C45 C44 H44 119.5 . . ?
 C40 C47 H47 120.7 . . ?
 C48 C47 C40 118.6(4) . . ?
 C48 C47 H47 120.7 . . ?
 C58 B2 C36 115.9(3) . . ?
 C58 B2 C52 114.6(3) . . ?
 C36 B2 C52 129.4(3) . . ?
 C50 C49 H49 119.8 . . ?
 C48 C49 C50 120.3(4) . . ?
 C48 C49 H49 119.8 . . ?
 C9 C10 H10 119.6 . . ?
 C11 C10 C9 120.8(4) . . ?
 C11 C10 H10 119.6 . . ?
 C24 C25 C26 118.2(4) . . ?
 C24 C25 H25 120.9 . . ?
 C26 C25 H25 120.9 . . ?
 C12 C11 H11 120.1 . . ?
 C10 C11 C12 119.9(4) . . ?
 C10 C11 H11 120.1 . . ?
 C4 B1 C28 115.2(3) . . ?
 C4 B1 C15 115.4(3) . . ?
 C15 B1 C28 129.4(3) . . ?
 C41 C46 H46 120.4 . . ?
 C45 C46 C41 119.2(4) . . ?
 C45 C46 H46 120.4 . . ?
 F2 C76 C71 117.9(4) . . ?
 F2 C76 C75 120.0(4) . . ?
 C71 C76 C75 122.1(4) . . ?
 C44 C45 H45 119.8 . . ?
 C46 C45 C44 120.4(4) . . ?
 C46 C45 H45 119.8 . . ?
 C72 C73 H73 120.9 . . ?
 C74 C73 C72 118.2(4) . . ?
 C74 C73 H73 120.9 . . ?
 C47 C48 H48 119.2 . . ?
 C49 C48 C47 121.7(4) . . ?
 C49 C48 H48 119.2 . . ?
 C73 C74 H74 119.1 . . ?
 C73 C74 C75 121.8(5) . . ?
 C75 C74 H74 119.1 . . ?
 C76 C75 H75 120.6 . . ?
 C74 C75 C76 118.7(5) . . ?
 C74 C75 H75 120.6 . . ?
 C16 C17 C18 119.6(4) . . ?
 C16 C17 H17 120.2 . . ?
 C18 C17 H17 120.2 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 F3 C22 C23 C24 178.2(4) . . . . ?
 F4 C26 C25 C24 179.9(4) . . . . ?
 N4 C59 C60 C61 179.7(3) . . . . ?
 N4 C35 C36 C37 175.6(3) . . . . ?
 N4 C35 C36 B2 -5.9(4) . . . . ?
 N4 C35 C34 C33 -178.2(3) . . . . ?
 N4 C71 C72 F1 3.1(5) . . . . ?
 N4 C71 C72 C73 -178.6(4) . . . . ?
 N4 C71 C76 F2 -2.2(7) . . . . ?
 N4 C71 C76 C75 179.3(4) . . . . ?
 N3 C63 C62 C61 -179.3(3) . . . . ?
 N3 C65 C66 C67 177.9(3) . . . . ?
 N3 C65 C70 C69 -177.3(4) . . . . ?
 N3 C57 C52 C53 173.3(3) . . . . ?
 N3 C57 C52 B2 -4.8(5) . . . . ?
 N3 C57 C56 C55 -175.9(3) . . . . ?
 F1 C72 C73 C74 178.1(4) . . . . ?
 N1 C3 C2 C1 -177.8(3) . . . . ?
 N1 C14 C19 C18 178.8(3) . . . . ?
 N1 C8 C9 C10 -178.0(4) . . . . ?
 N1 C8 C13 C12 178.0(3) . . . . ?
 N2 C27 C28 C29 -174.7(3) . . . . ?
 N2 C27 C28 B1 6.1(5) . . . . ?
 N2 C27 C51 C31 176.5(3) . . . . ?
 N2 C5 C6 C1 -179.0(3) . . . . ?
 N2 C21 C22 F3 2.8(5) . . . . ?
 N2 C21 C22 C23 -178.1(3) . . . . ?
 N2 C21 C26 F4 -1.3(6) . . . . ?
 N2 C21 C26 C25 178.5(4) . . . . ?
 F2 C76 C75 C74 179.9(5) . . . . ?
 C58 C59 C60 C61 -0.8(5) . . . . ?
 C58 C63 C62 C61 0.0(5) . . . . ?
 C59 N4 C35 C36 0.6(5) . . . . ?
 C59 N4 C35 C34 -178.8(3) . . . . ?
 C59 N4 C71 C72 -88.2(4) . . . . ?
 C59 N4 C71 C76 96.8(4) . . . . ?
 C59 C58 C63 N3 179.2(3) . . . . ?
 C59 C58 C63 C62 -0.1(4) . . . . ?
 C59 C58 B2 C36 -4.4(4) . . . . ?
 C59 C58 B2 C52 174.6(3) . . . . ?
 C35 N4 C59 C58 2.8(5) . . . . ?
 C35 N4 C59 C60 -177.7(3) . . . . ?
 C35 N4 C71 C72 80.8(4) . . . . ?
 C35 N4 C71 C76 -94.1(5) . . . . ?
 C35 C36 C37 C38 4.1(5) . . . . ?
 C35 C36 B2 C58 7.6(4) . . . . ?
 C35 C36 B2 C52 -171.3(3) . . . . ?
 C35 C34 C33 C38 1.4(5) . . . . ?
 C35 C34 C33 C32 -176.8(3) . . . . ?
 C63 N3 C65 C66 89.7(4) . . . . ?
 C63 N3 C65 C70 -91.5(4) . . . . ?
 C63 N3 C57 C52 -2.0(5) . . . . ?
 C63 N3 C57 C56 176.8(3) . . . . ?
 C63 C58 C59 N4 -180.0(3) . . . . ?
 C63 C58 C59 C60 0.5(5) . . . . ?
 C63 C58 B2 C36 175.0(3) . . . . ?
 C63 C58 B2 C52 -6.0(5) . . . . ?
 C36 C35 C34 C33 2.4(5) . . . . ?
 C4 C5 C6 C1 1.3(5) . . . . ?
 C4 C3 C2 C1 0.7(5) . . . . ?
 C27 N2 C5 C4 -7.5(4) . . . . ?
 C27 N2 C5 C6 172.7(3) . . . . ?
 C27 N2 C21 C22 90.4(4) . . . . ?
 C27 N2 C21 C26 -88.6(4) . . . . ?
 C27 C28 C29 C30 -2.7(5) . . . . ?
 C27 C28 B1 C4 -11.3(4) . . . . ?
 C27 C28 B1 C15 168.2(3) . . . . ?
 C34 C35 C36 C37 -5.0(4) . . . . ?
 C34 C35 C36 B2 173.5(3) . . . . ?
 C34 C33 C38 C30 -179.5(3) . . . . ?
 C34 C33 C38 C37 -2.4(5) . . . . ?
 C34 C33 C32 C31 178.3(3) . . . . ?
 C34 C33 C32 C42 -62.3(5) . . . . ?
 C34 C33 C32 C39 54.9(4) . . . . ?
 C30 C31 C32 C33 1.1(3) . . . . ?
 C30 C31 C32 C42 -123.5(3) . . . . ?
 C30 C31 C32 C39 122.8(3) . . . . ?
 C30 C31 C51 C27 -1.0(5) . . . . ?
 C30 C38 C37 C36 175.8(3) . . . . ?
 C33 C38 C37 C36 -0.5(5) . . . . ?
 C33 C32 C39 C40 -127.6(3) . . . . ?
 C33 C32 C39 C50 50.8(5) . . . . ?
 C5 N2 C27 C28 3.7(5) . . . . ?
 C5 N2 C27 C51 -175.0(3) . . . . ?
 C5 N2 C21 C22 -94.3(4) . . . . ?
 C5 N2 C21 C26 86.7(4) . . . . ?
 C5 C4 C3 N1 176.9(3) . . . . ?
 C5 C4 C3 C2 -1.6(4) . . . . ?
 C5 C4 B1 C28 7.9(4) . . . . ?
 C5 C4 B1 C15 -171.7(3) . . . . ?
 C31 C30 C38 C33 1.7(4) . . . . ?
 C31 C30 C38 C37 -175.0(3) . . . . ?
 C31 C30 C29 C28 -0.3(5) . . . . ?
 C31 C32 C39 C40 117.1(3) . . . . ?
 C31 C32 C39 C50 -64.6(5) . . . . ?
 C42 C32 C39 C40 -1.4(4) . . . . ?
 C42 C32 C39 C50 177.0(4) . . . . ?
 C42 C41 C46 C45 0.8(6) . . . . ?
 C42 C43 C44 C45 0.2(7) . . . . ?
 C28 C27 C51 C31 -2.2(5) . . . . ?
 C3 N1 C14 C15 5.5(5) . . . . ?
 C3 N1 C14 C19 -173.8(3) . . . . ?
 C3 N1 C8 C9 87.0(4) . . . . ?
 C3 N1 C8 C13 -91.5(4) . . . . ?
 C3 C4 C5 N2 -179.1(3) . . . . ?
 C3 C4 C5 C6 0.6(4) . . . . ?
 C3 C4 B1 C28 -171.9(3) . . . . ?
 C3 C4 B1 C15 8.6(4) . . . . ?
 C3 C2 C1 C6 1.3(5) . . . . ?
 C3 C2 C1 C7 -178.0(3) . . . . ?
 C65 N3 C63 C58 -178.6(3) . . . . ?
 C65 N3 C63 C62 0.8(4) . . . . ?
 C65 N3 C57 C52 -178.8(3) . . . . ?
 C65 N3 C57 C56 0.0(4) . . . . ?
 C65 C66 C67 C68 -0.7(6) . . . . ?
 C65 C70 C69 C68 -0.5(6) . . . . ?
 C21 N2 C27 C28 178.6(3) . . . . ?
 C21 N2 C27 C51 0.0(4) . . . . ?
 C21 N2 C5 C4 177.5(3) . . . . ?
 C21 N2 C5 C6 -2.3(4) . . . . ?
 C21 C22 C23 C24 -0.9(6) . . . . ?
 C21 C26 C25 C24 0.1(7) . . . . ?
 C57 N3 C63 C58 4.7(5) . . . . ?
 C57 N3 C63 C62 -176.0(3) . . . . ?
 C57 N3 C65 C66 -93.4(4) . . . . ?
 C57 N3 C65 C70 85.4(4) . . . . ?
 C57 C52 C53 C54 4.3(6) . . . . ?
 C57 C52 B2 C58 8.4(5) . . . . ?
 C57 C52 B2 C36 -172.7(3) . . . . ?
 C57 C56 C55 C54 1.2(6) . . . . ?
 C38 C30 C31 C32 -1.7(4) . . . . ?
 C38 C30 C31 C51 -178.4(3) . . . . ?
 C38 C30 C29 C28 -179.5(3) . . . . ?
 C38 C33 C32 C31 0.0(3) . . . . ?
 C38 C33 C32 C42 119.4(3) . . . . ?
 C38 C33 C32 C39 -123.4(3) . . . . ?
 C32 C33 C38 C30 -1.0(4) . . . . ?
 C32 C33 C38 C37 176.2(3) . . . . ?
 C32 C31 C51 C27 -177.0(3) . . . . ?
 C32 C42 C41 C40 -4.4(4) . . . . ?
 C32 C42 C41 C46 173.9(3) . . . . ?
 C32 C42 C43 C44 -173.4(4) . . . . ?
 C32 C39 C40 C41 -1.1(4) . . . . ?
 C32 C39 C40 C47 178.2(3) . . . . ?
 C32 C39 C50 C49 -179.0(4) . . . . ?
 C37 C36 B2 C58 -174.0(3) . . . . ?
 C37 C36 B2 C52 7.1(6) . . . . ?
 C39 C40 C41 C42 3.5(4) . . . . ?
 C39 C40 C41 C46 -174.6(4) . . . . ?
 C39 C40 C47 C48 0.8(6) . . . . ?
 C39 C50 C49 C48 1.4(6) . . . . ?
 C15 C14 C19 C18 -0.6(5) . . . . ?
 C15 C16 C17 C18 0.6(6) . . . . ?
 C14 N1 C3 C4 -4.1(4) . . . . ?
 C14 N1 C3 C2 174.4(3) . . . . ?
 C14 N1 C8 C9 -88.8(4) . . . . ?
 C14 N1 C8 C13 92.6(4) . . . . ?
 C14 C15 C16 C17 -2.7(5) . . . . ?
 C14 C15 B1 C4 -7.1(4) . . . . ?
 C14 C15 B1 C28 173.4(3) . . . . ?
 C14 C19 C18 C17 -1.7(5) . . . . ?
 C2 C1 C6 C5 -2.3(5) . . . . ?
 C60 C61 C62 C63 -0.3(5) . . . . ?
 C51 C27 C28 C29 3.9(5) . . . . ?
 C51 C27 C28 B1 -175.3(3) . . . . ?
 C51 C31 C32 C33 177.4(3) . . . . ?
 C51 C31 C32 C42 52.8(4) . . . . ?
 C51 C31 C32 C39 -60.9(5) . . . . ?
 C71 N4 C59 C58 171.0(3) . . . . ?
 C71 N4 C59 C60 -9.4(4) . . . . ?
 C71 N4 C35 C36 -167.6(3) . . . . ?
 C71 N4 C35 C34 13.0(4) . . . . ?
 C71 C72 C73 C74 -0.1(7) . . . . ?
 C71 C76 C75 C74 -1.6(9) . . . . ?
 C52 C57 C56 C55 2.9(6) . . . . ?
 C52 C53 C54 C55 -0.5(7) . . . . ?
 C22 C21 C26 F4 179.7(4) . . . . ?
 C22 C21 C26 C25 -0.5(6) . . . . ?
 C22 C23 C24 C25 0.4(6) . . . . ?
 C29 C30 C31 C32 178.9(3) . . . . ?
 C29 C30 C31 C51 2.2(5) . . . . ?
 C29 C30 C38 C33 -179.0(4) . . . . ?
 C29 C30 C38 C37 4.3(6) . . . . ?
 C29 C28 B1 C4 169.6(3) . . . . ?
 C29 C28 B1 C15 -10.9(6) . . . . ?
 C40 C39 C50 C49 -0.8(6) . . . . ?
 C40 C41 C46 C45 178.7(4) . . . . ?
 C40 C47 C48 C49 -0.2(7) . . . . ?
 C41 C42 C32 C33 126.6(3) . . . . ?
 C41 C42 C32 C31 -118.6(3) . . . . ?
 C41 C42 C32 C39 3.6(4) . . . . ?
 C41 C42 C43 C44 0.1(6) . . . . ?
 C41 C40 C47 C48 180.0(4) . . . . ?
 C41 C46 C45 C44 -0.4(7) . . . . ?
 C62 C61 C60 C59 0.6(5) . . . . ?
 C66 C65 C70 C69 1.5(6) . . . . ?
 C19 C18 C17 C16 1.7(6) . . . . ?
 C16 C15 C14 N1 -176.7(3) . . . . ?
 C16 C15 C14 C19 2.6(5) . . . . ?
 C16 C15 B1 C4 169.9(3) . . . . ?
 C16 C15 B1 C28 -9.6(5) . . . . ?
 C8 N1 C3 C4 -179.7(3) . . . . ?
 C8 N1 C3 C2 -1.2(4) . . . . ?
 C8 N1 C14 C15 -179.0(3) . . . . ?
 C8 N1 C14 C19 1.7(4) . . . . ?
 C8 C9 C10 C11 -0.7(7) . . . . ?
 C8 C13 C12 C11 0.5(6) . . . . ?
 C70 C65 C66 C67 -0.9(6) . . . . ?
 C56 C57 C52 C53 -5.5(5) . . . . ?
 C56 C57 C52 B2 176.5(3) . . . . ?
 C56 C55 C54 C53 -2.4(6) . . . . ?
 C43 C42 C32 C33 -59.4(5) . . . . ?
 C43 C42 C32 C31 55.4(4) . . . . ?
 C43 C42 C32 C39 177.6(4) . . . . ?
 C43 C42 C41 C40 -179.0(3) . . . . ?
 C43 C42 C41 C46 -0.7(5) . . . . ?
 C43 C44 C45 C46 -0.1(7) . . . . ?
 C67 C68 C69 C70 -1.1(7) . . . . ?
 C23 C24 C25 C26 0.0(7) . . . . ?
 C50 C39 C40 C41 -179.6(3) . . . . ?
 C50 C39 C40 C47 -0.3(5) . . . . ?
 C50 C49 C48 C47 -0.9(7) . . . . ?
 C72 C71 C76 F2 -177.4(4) . . . . ?
 C72 C71 C76 C75 4.1(7) . . . . ?
 C72 C73 C74 C75 2.9(8) . . . . ?
 C26 C21 C22 F3 -178.2(3) . . . . ?
 C26 C21 C22 C23 0.9(6) . . . . ?
 C9 C8 C13 C12 -0.5(6) . . . . ?
 C9 C10 C11 C12 0.7(7) . . . . ?
 C53 C52 B2 C58 -169.5(3) . . . . ?
 C53 C52 B2 C36 9.4(6) . . . . ?
 C13 C8 C9 C10 0.6(6) . . . . ?
 C13 C12 C11 C10 -0.6(7) . . . . ?
 C69 C68 C67 C66 1.7(6) . . . . ?
 C64 C61 C60 C59 -179.5(3) . . . . ?
 C64 C61 C62 C63 179.9(3) . . . . ?
 C7 C1 C6 C5 177.0(3) . . . . ?
 C47 C40 C41 C42 -175.8(4) . . . . ?
 C47 C40 C41 C46 6.1(7) . . . . ?
 B2 C58 C59 N4 -0.5(5) . . . . ?
 B2 C58 C59 C60 179.9(3) . . . . ?
 B2 C58 C63 N3 -0.2(4) . . . . ?
 B2 C58 C63 C62 -179.6(3) . . . . ?
 B2 C36 C37 C38 -174.4(3) . . . . ?
 B2 C52 C53 C54 -177.7(4) . . . . ?
 B1 C4 C5 N2 1.1(4) . . . . ?
 B1 C4 C5 C6 -179.1(3) . . . . ?
 B1 C4 C3 N1 -3.3(4) . . . . ?
 B1 C4 C3 C2 178.2(3) . . . . ?
 B1 C28 C29 C30 176.4(3) . . . . ?
 B1 C15 C14 N1 0.5(4) . . . . ?
 B1 C15 C14 C19 179.9(3) . . . . ?
 B1 C15 C16 C17 -179.7(3) . . . . ?
 C76 C71 C72 F1 178.4(4) . . . . ?
 C76 C71 C72 C73 -3.3(6) . . . . ?
 C73 C74 C75 C76 -2.1(9) . . . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 -0.283 0.250 0.073 745.5 245.6 ?
 2 0.283 0.750 0.025 745.5 245.5 ?
 3 0.163 0.216 0.385 16.3 0.0 ?
 4 0.163 0.284 0.885 16.3 0.0 ?
 5 0.262 0.184 0.219 11.5 0.0 ?
 6 0.262 0.316 0.719 11.5 0.0 ?
 7 0.738 0.684 0.281 11.5 0.0 ?
 8 0.738 0.816 0.781 11.5 0.0 ?
 9 0.837 0.716 0.115 16.3 0.0 ?
 10 0.837 0.784 0.615 16.3 0.0 ?


_olex2_submission_special_instructions  'No special instructions were received'
