data_1_0m_4_sq
_audit_creation_date               2024-07-31
_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        '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                     11.0234(6)
_cell_length_b                     16.3585(10)
_cell_length_c                     18.4675(11)
_cell_angle_alpha                  84.299(4)
_cell_angle_beta                   80.865(3)
_cell_angle_gamma                  81.100(4)
_cell_volume                       3238.8(3)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      3725
_cell_measurement_temperature      150
_cell_measurement_theta_max        63.746
_cell_measurement_theta_min        2.430
_shelx_estimated_absorpt_T_max     0.966
_shelx_estimated_absorpt_T_min     0.933
_exptl_absorpt_coefficient_mu      0.589
_exptl_absorpt_correction_T_max    0.7589
_exptl_absorpt_correction_T_min    0.6523
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1286 before and 0.0740 after correction.
 
For component 2:
 wR2(int) was 0.1505 before and 0.0768 after correction.
 The Ratio of minimum to maximum transmission is 0.62.

Final HKLF 4 output contains 34926 reflections, Rint = 0.0968
 (16793 with I > 3sig(I), Rint = 0.0812)
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.129
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1140
_exptl_crystal_size_max            0.12
_exptl_crystal_size_mid            0.11
_exptl_crystal_size_min            0.06
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0
_diffrn_reflns_av_unetI/netI       0.1104
_diffrn_reflns_Laue_measured_fraction_full  0.974
_diffrn_reflns_Laue_measured_fraction_max  0.974
_diffrn_reflns_limit_h_max         12
_diffrn_reflns_limit_h_min         -12
_diffrn_reflns_limit_k_max         18
_diffrn_reflns_limit_k_min         -18
_diffrn_reflns_limit_l_max         21
_diffrn_reflns_limit_l_min         0
_diffrn_reflns_number              10448
_diffrn_reflns_point_group_measured_fraction_full  0.974
_diffrn_reflns_point_group_measured_fraction_max  0.974
_diffrn_reflns_theta_full          63.914
_diffrn_reflns_theta_max           63.914
_diffrn_reflns_theta_min           2.430
_diffrn_ambient_temperature        150
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.974
_diffrn_measured_fraction_theta_max  0.974
_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                  6455
_reflns_number_total               10448
_reflns_special_details
;
 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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.465
_refine_diff_density_min           -0.445
_refine_diff_density_rms           0.094
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.197
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       831
_refine_ls_number_reflns           10448
_refine_ls_number_restraints       1168
_refine_ls_R_factor_all            0.1625
_refine_ls_R_factor_gt             0.1120
_refine_ls_restrained_S_all        1.147
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.3023
_refine_ls_wR_factor_ref           0.3429
_refine_special_details            ?
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0(10)
 1(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C13) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C76) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C74)
\\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C78) \\sim Ueq,
Uanis(C83) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C77) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
5. Others
 Sof(C79)=Sof(H79)=Sof(C83)=Sof(H83)=Sof(C82)=Sof(H82)=Sof(C81)=Sof(H81)=
 Sof(C80)=Sof(H80)=1-FVAR(1)
 Sof(C74)=Sof(H74)=Sof(C78)=Sof(H78)=Sof(C77)=Sof(H77)=Sof(C76)=Sof(H76)=
 Sof(C75)=Sof(H75)=FVAR(1)
 Sof(H9B)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C13)=Sof(H13)=1-FVAR(2)
 Sof(H9A)=Sof(C10)=Sof(H10)=Sof(C12)=Sof(H12)=Sof(C11)=Sof(H11)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C49(H49), C31(H31), C35(H35), C9(H9A), C9(H9B), C44(H44), C25(H25), C20(H20),
 C27(H27), C38(H38), C50(H50), C26(H26), C18(H18), C2(H2), C41(H41), C6(H6),
 C42(H42), C53(H53), C52(H52), C4(H4), C5(H5), C3(H3), C63(H63), C64(H64),
 C10(H10), C51(H51), C43(H43), C69(H69), C74(H74), C78(H78), C77(H77), C76(H76),
  C75(H75), C72(H72), C65(H65), C57(H57), C59(H59), C71(H71), C70(H70),
 C12(H12), C11(H11), C79(H79), C83(H83), C82(H82), C81(H81), C80(H80), C14(H14),
  C15(H15), C13(H13)
6.b Fitted hexagon refined as free rotating group:
 C74(C73,C78,C77,C76,C75)
6.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C60(H60A,H60B,H60C)
;
_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
 F4 F -0.0305(3) 1.05730(18) 0.07029(16) 0.0548(7) Uani 1 1 d . U . . .
 F3 F -0.0921(3) 0.82458(17) 0.23299(16) 0.0574(7) Uani 1 1 d . U . . .
 F1 F 0.9640(3) 0.6497(2) 0.2115(2) 0.0683(8) Uani 1 1 d . U . . .
 F2 F 1.0033(3) 0.4236(2) 0.0693(2) 0.0744(10) Uani 1 1 d . U . . .
 N1 N 0.0527(3) 0.9462(2) 0.18085(19) 0.0366(8) Uani 1 1 d . U . . .
 N2 N 0.2276(3) 1.0419(2) 0.3781(2) 0.0408(8) Uani 1 1 d . U . . .
 N3 N 0.8552(4) 0.5251(2) 0.1716(3) 0.0502(10) Uani 1 1 d . U . . .
 N4 N 0.5881(5) 0.4052(3) 0.3757(3) 0.0594(11) Uani 1 1 d . U . . .
 C29 C 0.1642(4) 0.8982(2) 0.1515(2) 0.0337(8) Uani 1 1 d . U . . .
 C24 C -0.0975(4) 0.9959(3) 0.0961(2) 0.0382(9) Uani 1 1 d . U . . .
 C32 C 0.3812(4) 0.8048(2) 0.0881(2) 0.0341(9) Uani 1 1 d . U . . .
 C17 C 0.1281(4) 1.0419(2) 0.3390(2) 0.0367(9) Uani 1 1 d . U . . .
 C34 C 0.5702(4) 0.6877(3) 0.0857(2) 0.0369(9) Uani 1 1 d . U . . .
 C16 C 0.1471(4) 0.9940(3) 0.2778(2) 0.0369(9) Uani 1 1 d . U . . .
 C21 C 0.0416(4) 0.9946(3) 0.2417(2) 0.0388(9) Uani 1 1 d . U . . .
 C33 C 0.4850(4) 0.7513(3) 0.0434(2) 0.0373(9) Uani 1 1 d . U . . .
 C30 C 0.2757(4) 0.8967(2) 0.1823(2) 0.0325(8) Uani 1 1 d . U . . .
 C45 C 0.5808(4) 0.7976(3) -0.0057(2) 0.0409(9) Uani 1 1 d . U . . .
 C49 C 0.1606(4) 0.8526(3) 0.0922(2) 0.0373(9) Uani 1 1 d . U . . .
 H49 H 0.084939 0.853583 0.073453 0.045 Uiso 1 1 calc R U . . .
 C31 C 0.3822(4) 0.8495(3) 0.1469(2) 0.0370(9) Uani 1 1 d . U . . .
 H31 H 0.458703 0.848564 0.164599 0.044 Uiso 1 1 calc R U . . .
 C8 C 0.3465(4) 0.9982(3) 0.3587(2) 0.0383(9) Uani 1 1 d . U . . .
 C48 C 0.2684(4) 0.8059(3) 0.0610(2) 0.0343(9) Uani 1 1 d . U . . .
 C36 C 0.6322(4) 0.5744(3) 0.1753(3) 0.0411(9) Uani 1 1 d . U . . .
 C46 C 0.4134(4) 0.7135(3) -0.0072(2) 0.0399(9) Uani 1 1 d . U . . .
 C40 C 0.7029(4) 0.7588(3) -0.0010(2) 0.0393(9) Uani 1 1 d . U . . .
 C35 C 0.5398(4) 0.6319(3) 0.1434(3) 0.0405(9) Uani 1 1 d . U . . .
 H35 H 0.454827 0.631226 0.162960 0.049 Uiso 1 1 calc R U . . .
 C47 C 0.2901(4) 0.7505(3) 0.0016(3) 0.0414(10) Uani 1 1 d . U . . .
 C39 C 0.6954(4) 0.6904(3) 0.0563(3) 0.0400(10) Uani 1 1 d . U . . .
 C37 C 0.7576(4) 0.5789(3) 0.1438(3) 0.0436(10) Uani 1 1 d . U . . .
 C28 C -0.1282(4) 0.8777(3) 0.1776(2) 0.0415(10) Uani 1 1 d . U . . .
 C1 C 0.2060(4) 1.0887(3) 0.4420(3) 0.0449(10) Uani 1 1 d . U . . .
 C9 C 0.4378(4) 1.0045(3) 0.4023(2) 0.0440(10) Uani 1 1 d . U . . .
 H9A H 0.420981 1.040791 0.440822 0.053 Uiso 0.566(17) 1 calc R U P A 1
 H9B H 0.412262 1.025271 0.449354 0.053 Uiso 0.434(17) 1 calc R U P A 2
 C44 C 0.5600(5) 0.8694(3) -0.0518(3) 0.0478(11) Uani 1 1 d . U . . .
 H44 H 0.478122 0.897045 -0.054137 0.057 Uiso 1 1 calc R U . . .
 C25 C -0.2036(4) 0.9909(3) 0.0665(3) 0.0423(10) Uani 1 1 d . U . . .
 H25 H -0.230217 1.030743 0.029128 0.051 Uiso 1 1 calc R U . . .
 C20 C -0.0718(4) 1.0420(3) 0.2641(3) 0.0461(11) Uani 1 1 d . U . . .
 H20 H -0.139801 1.042402 0.238132 0.055 Uiso 1 1 calc R U . . .
 C23 C -0.0573(4) 0.9405(3) 0.1521(2) 0.0373(9) Uani 1 1 d . U . . .
 C55 C 0.7189(5) 0.4632(3) 0.2695(3) 0.0507(11) Uani 1 1 d . U . . .
 C61 C 0.9800(4) 0.5354(3) 0.1419(3) 0.0531(12) Uani 1 1 d . U . . .
 C27 C -0.2333(4) 0.8690(3) 0.1489(3) 0.0462(10) Uani 1 1 d . U . . .
 H27 H -0.279412 0.824894 0.167220 0.055 Uiso 1 1 calc R U . . .
 C38 C 0.7885(4) 0.6376(3) 0.0848(3) 0.0445(10) Uani 1 1 d . U . . .
 H38 H 0.872943 0.640548 0.065189 0.053 Uiso 1 1 calc R U . . .
 C7 C 0.3745(4) 0.9499(3) 0.2966(3) 0.0482(11) Uani 1 1 d . U . . .
 C19 C -0.0855(5) 1.0889(3) 0.3244(3) 0.0481(11) Uani 1 1 d . U . . .
 C50 C 0.2100(4) 0.7291(3) -0.0426(3) 0.0472(11) Uani 1 1 d . U . . .
 H50 H 0.125693 0.754153 -0.037789 0.057 Uiso 1 1 calc R U . . .
 C26 C -0.2704(4) 0.9256(3) 0.0931(3) 0.0468(11) Uani 1 1 d . U . . .
 H26 H -0.342212 0.919916 0.072624 0.056 Uiso 1 1 calc R U . . .
 C68 C 0.4780(5) 0.4914(3) 0.2831(3) 0.0542(12) Uani 1 1 d . U . . .
 C18 C 0.0145(4) 1.0892(3) 0.3615(3) 0.0483(11) Uani 1 1 d . U . . .
 H18 H 0.005453 1.121867 0.402319 0.058 Uiso 1 1 calc R U . . .
 C2 C 0.2390(5) 1.1673(3) 0.4355(3) 0.0539(12) Uani 1 1 d . U . . .
 H2 H 0.274529 1.190969 0.389417 0.065 Uiso 1 1 calc R U . . .
 C62 C 1.0348(4) 0.5992(3) 0.1632(3) 0.0493(11) Uani 1 1 d . U . . .
 C41 C 0.8024(4) 0.7902(3) -0.0440(3) 0.0517(12) Uani 1 1 d . U . . .
 H41 H 0.884715 0.763804 -0.040866 0.062 Uiso 1 1 calc R U . . .
 C56 C 0.7057(5) 0.4099(3) 0.3357(3) 0.0555(12) Uani 1 1 d . U . . .
 C54 C 0.8401(5) 0.4684(3) 0.2329(3) 0.0533(12) Uani 1 1 d . U . . .
 C67 C 0.4789(5) 0.4422(3) 0.3500(3) 0.0557(12) Uani 1 1 d . U . . .
 C6 C 0.1516(5) 1.0560(3) 0.5085(3) 0.0520(11) Uani 1 1 d . U . . .
 H6 H 0.129119 1.001745 0.512508 0.062 Uiso 1 1 calc R U . . .
 C42 C 0.7818(5) 0.8598(4) -0.0914(3) 0.0572(13) Uani 1 1 d . U . . .
 H42 H 0.849734 0.880623 -0.122024 0.069 Uiso 1 1 calc R U . . .
 C53 C 0.4584(5) 0.6560(3) -0.0573(3) 0.0513(11) Uani 1 1 d . U . . .
 H53 H 0.542998 0.631518 -0.062651 0.062 Uiso 1 1 calc R U . . .
 C66 C 1.0530(5) 0.4857(3) 0.0923(4) 0.0580(13) Uani 1 1 d . U . . .
 C52 C 0.3774(5) 0.6343(4) -0.1002(3) 0.0623(14) Uani 1 1 d . U . . .
 H52 H 0.406070 0.593862 -0.134841 0.075 Uiso 1 1 calc R U . . .
 C4 C 0.1641(5) 1.1795(3) 0.5635(3) 0.0597(13) Uani 1 1 d . U . . .
 H4 H 0.149592 1.211089 0.605219 0.072 Uiso 1 1 calc R U . . .
 C5 C 0.1293(5) 1.1015(4) 0.5696(3) 0.0582(13) Uani 1 1 d . U . . .
 H5 H 0.090346 1.079187 0.615358 0.070 Uiso 1 1 calc R U . . .
 C3 C 0.2187(5) 1.2111(3) 0.4983(3) 0.0576(13) Uani 1 1 d . U . . .
 H3 H 0.243875 1.264480 0.495141 0.069 Uiso 1 1 calc R U . . .
 C63 C 1.1539(5) 0.6123(3) 0.1355(3) 0.0557(12) Uani 1 1 d . U . . .
 H63 H 1.187822 0.656934 0.150168 0.067 Uiso 1 1 calc R U . . .
 C64 C 1.2232(5) 0.5594(3) 0.0861(3) 0.0592(13) Uani 1 1 d . U . . .
 H64 H 1.306663 0.566865 0.067972 0.071 Uiso 1 1 calc R U . . .
 C10 C 0.5565(13) 0.9549(8) 0.3873(7) 0.044(3) Uani 0.566(17) 1 d . U P A 1
 H10 H 0.619728 0.961575 0.414774 0.053 Uiso 0.566(17) 1 calc R U P A 1
 C51 C 0.2540(5) 0.6718(4) -0.0926(3) 0.0638(15) Uani 1 1 d . U . . .
 H51 H 0.199781 0.657220 -0.122782 0.077 Uiso 1 1 calc R U . . .
 B1 B 0.2711(5) 0.9450(3) 0.2508(3) 0.0384(10) Uani 1 1 d . U . . .
 C43 C 0.6614(5) 0.8997(4) -0.0945(3) 0.0608(14) Uani 1 1 d . U . . .
 H43 H 0.648351 0.948573 -0.126341 0.073 Uiso 1 1 calc R U . . .
 C69 C 0.3624(6) 0.5155(4) 0.2593(4) 0.0696(16) Uani 1 1 d . U . . .
 H69 H 0.360396 0.543812 0.211911 0.083 Uiso 1 1 calc R U . . .
 C22 C -0.2087(5) 1.1391(4) 0.3492(3) 0.0653(16) Uani 1 1 d . U . . .
 H22A H -0.221667 1.188454 0.315086 0.098 Uiso 1 1 calc R U . . .
 H22B H -0.209591 1.156178 0.398676 0.098 Uiso 1 1 calc R U . . .
 H22C H -0.275202 1.105440 0.349985 0.098 Uiso 1 1 calc R U . . .
 C58 C 0.9266(6) 0.3677(4) 0.3213(5) 0.0774(18) Uani 1 1 d . U . . .
 C74 C 0.5633(11) 0.2751(4) 0.4609(5) 0.065(4) Uani 0.379(15) 1 d G U P B 1
 H74 H 0.540669 0.246511 0.423927 0.078 Uiso 0.379(15) 1 calc R U P B 1
 C73 C 0.5806(6) 0.3579(3) 0.4468(3) 0.0630(13) Uani 1 1 d G U . . .
 C78 C 0.6137(11) 0.3998(4) 0.5009(4) 0.061(4) Uani 0.379(15) 1 d G U P B 1
 H78 H 0.625513 0.456426 0.491304 0.073 Uiso 0.379(15) 1 calc R U P B 1
 C77 C 0.6296(16) 0.3589(6) 0.5692(4) 0.066(4) Uani 0.379(15) 1 d G U P B 1
 H77 H 0.652309 0.387587 0.606156 0.079 Uiso 0.379(15) 1 calc R U P B 1
 C76 C 0.6124(16) 0.2762(6) 0.5833(4) 0.071(4) Uani 0.379(15) 1 d G U P B 1
 H76 H 0.623287 0.248209 0.629894 0.085 Uiso 0.379(15) 1 calc R U P B 1
 C75 C 0.5792(15) 0.2343(4) 0.5291(5) 0.062(4) Uani 0.379(15) 1 d G U P B 1
 H75 H 0.567467 0.177670 0.538781 0.075 Uiso 0.379(15) 1 calc R U P B 1
 C72 C 0.3624(6) 0.4295(4) 0.3952(3) 0.0642(14) Uani 1 1 d . U . . .
 H72 H 0.362124 0.399645 0.442053 0.077 Uiso 1 1 calc R U . . .
 C65 C 1.1739(5) 0.4955(4) 0.0620(4) 0.0654(15) Uani 1 1 d . U . . .
 H65 H 1.220668 0.460285 0.026493 0.078 Uiso 1 1 calc R U . . .
 C57 C 0.8113(6) 0.3638(3) 0.3598(4) 0.0678(15) Uani 1 1 d . U . . .
 H57 H 0.802479 0.328781 0.403974 0.081 Uiso 1 1 calc R U . . .
 C59 C 0.9420(6) 0.4198(3) 0.2569(4) 0.0727(17) Uani 1 1 d . U . . .
 H59 H 1.022320 0.421805 0.229693 0.087 Uiso 1 1 calc R U . . .
 B2 B 0.6060(6) 0.5120(3) 0.2411(3) 0.0488(12) Uani 1 1 d . U . . .
 C71 C 0.2542(6) 0.4601(4) 0.3705(4) 0.0805(19) Uani 1 1 d . U . . .
 H71 H 0.178231 0.453767 0.401485 0.097 Uiso 1 1 calc R U . . .
 C70 C 0.2514(6) 0.5007(5) 0.3005(4) 0.085(2) Uani 1 1 d . U . . .
 H70 H 0.175130 0.517649 0.281913 0.103 Uiso 1 1 calc R U . . .
 C12 C 0.4954(9) 0.8945(9) 0.2892(5) 0.047(2) Uani 0.566(17) 1 d . U P A 1
 H12 H 0.512611 0.855960 0.252368 0.057 Uiso 0.566(17) 1 calc R U P A 1
 C60 C 1.0428(8) 0.3140(5) 0.3452(6) 0.114(3) Uani 1 1 d . U . . .
 H60A H 1.041574 0.316551 0.398109 0.171 Uiso 1 1 calc R U . . .
 H60B H 1.117235 0.334809 0.318204 0.171 Uiso 1 1 calc R U . . .
 H60C H 1.043657 0.256407 0.334531 0.171 Uiso 1 1 calc R U . . .
 C11 C 0.5835(9) 0.8971(9) 0.3339(6) 0.054(3) Uani 0.566(17) 1 d . U P A 1
 H11 H 0.660047 0.860943 0.328676 0.065 Uiso 0.566(17) 1 calc R U P A 1
 C79 C 0.5532(10) 0.2761(6) 0.4445(6) 0.058(2) Uani 0.621(15) 1 d . U P B 2
 H79 H 0.551295 0.254897 0.398719 0.070 Uiso 0.621(15) 1 calc R U P B 2
 C83 C 0.5704(14) 0.3929(8) 0.5102(7) 0.080(3) Uani 0.621(15) 1 d . U P B 2
 H83 H 0.570763 0.451090 0.508977 0.096 Uiso 0.621(15) 1 calc R U P B 2
 C82 C 0.5594(15) 0.3475(9) 0.5773(7) 0.088(3) Uani 0.621(15) 1 d . U P B 2
 H82 H 0.569472 0.370796 0.620710 0.106 Uiso 0.621(15) 1 calc R U P B 2
 C81 C 0.5330(13) 0.2660(9) 0.5800(6) 0.087(3) Uani 0.621(15) 1 d . U P B 2
 H81 H 0.517703 0.235729 0.626407 0.104 Uiso 0.621(15) 1 calc R U P B 2
 C80 C 0.5283(11) 0.2260(7) 0.5121(6) 0.069(3) Uani 0.621(15) 1 d . U P B 2
 H80 H 0.510144 0.170969 0.513187 0.082 Uiso 0.621(15) 1 calc R U P B 2
 C14 C 0.5934(11) 0.9425(10) 0.3162(7) 0.046(3) Uani 0.434(17) 1 d . U P A 2
 H14 H 0.677722 0.920600 0.301608 0.055 Uiso 0.434(17) 1 calc R U P A 2
 C15 C 0.5016(10) 0.9344(9) 0.2723(7) 0.038(3) Uani 0.434(17) 1 d . U P A 2
 H15 H 0.528392 0.917537 0.223911 0.045 Uiso 0.434(17) 1 calc R U P A 2
 C13 C 0.5589(17) 0.9824(11) 0.3802(10) 0.045(3) Uani 0.434(17) 1 d . U P A 2
 H13 H 0.619331 0.993827 0.407802 0.054 Uiso 0.434(17) 1 calc R U P A 2


_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
 F4 C24 1.342(5) . ?
 F3 C28 1.344(5) . ?
 F1 C62 1.347(6) . ?
 F2 C66 1.358(6) . ?
 N1 C29 1.412(5) . ?
 N1 C21 1.417(6) . ?
 N1 C23 1.418(5) . ?
 N2 C17 1.405(5) . ?
 N2 C8 1.404(6) . ?
 N2 C1 1.440(6) . ?
 N3 C37 1.411(6) . ?
 N3 C61 1.428(7) . ?
 N3 C54 1.395(7) . ?
 N4 C56 1.396(8) . ?
 N4 C67 1.393(7) . ?
 N4 C73 1.453(6) . ?
 C29 C30 1.430(6) . ?
 C29 C49 1.393(6) . ?
 C24 C25 1.385(6) . ?
 C24 C23 1.387(6) . ?
 C32 C33 1.513(6) . ?
 C32 C31 1.370(6) . ?
 C32 C48 1.410(6) . ?
 C17 C16 1.409(6) . ?
 C17 C18 1.392(7) . ?
 C34 C33 1.531(6) . ?
 C34 C35 1.368(6) . ?
 C34 C39 1.407(6) . ?
 C16 C21 1.428(6) . ?
 C16 B1 1.511(7) . ?
 C21 C20 1.391(7) . ?
 C33 C45 1.522(6) . ?
 C33 C46 1.542(6) . ?
 C30 C31 1.407(6) . ?
 C30 B1 1.547(7) . ?
 C45 C40 1.408(6) . ?
 C45 C44 1.392(7) . ?
 C49 H49 0.9500 . ?
 C49 C48 1.386(6) . ?
 C31 H31 0.9500 . ?
 C8 C9 1.405(6) . ?
 C8 C7 1.425(7) . ?
 C48 C47 1.458(7) . ?
 C36 C35 1.433(6) . ?
 C36 C37 1.423(7) . ?
 C36 B2 1.527(8) . ?
 C46 C47 1.392(7) . ?
 C46 C53 1.367(7) . ?
 C40 C39 1.465(6) . ?
 C40 C41 1.384(7) . ?
 C35 H35 0.9500 . ?
 C47 C50 1.396(6) . ?
 C39 C38 1.372(7) . ?
 C37 C38 1.414(7) . ?
 C28 C23 1.387(6) . ?
 C28 C27 1.380(7) . ?
 C1 C2 1.378(7) . ?
 C1 C6 1.375(8) . ?
 C9 H9A 0.9500 . ?
 C9 H9B 0.9500 . ?
 C9 C10 1.431(14) . ?
 C9 C13 1.337(19) . ?
 C44 H44 0.9500 . ?
 C44 C43 1.390(7) . ?
 C25 H25 0.9500 . ?
 C25 C26 1.397(7) . ?
 C20 H20 0.9500 . ?
 C20 C19 1.389(7) . ?
 C55 C56 1.430(7) . ?
 C55 C54 1.409(8) . ?
 C55 B2 1.510(8) . ?
 C61 C62 1.400(7) . ?
 C61 C66 1.363(8) . ?
 C27 H27 0.9500 . ?
 C27 C26 1.384(7) . ?
 C38 H38 0.9500 . ?
 C7 B1 1.538(6) . ?
 C7 C12 1.486(11) . ?
 C7 C15 1.393(12) . ?
 C19 C18 1.390(7) . ?
 C19 C22 1.504(7) . ?
 C50 H50 0.9500 . ?
 C50 C51 1.362(7) . ?
 C26 H26 0.9500 . ?
 C68 C67 1.408(7) . ?
 C68 C69 1.400(8) . ?
 C68 B2 1.566(8) . ?
 C18 H18 0.9500 . ?
 C2 H2 0.9500 . ?
 C2 C3 1.393(8) . ?
 C62 C63 1.372(7) . ?
 C41 H41 0.9500 . ?
 C41 C42 1.380(8) . ?
 C56 C57 1.395(8) . ?
 C54 C59 1.379(7) . ?
 C67 C72 1.447(9) . ?
 C6 H6 0.9500 . ?
 C6 C5 1.382(7) . ?
 C42 H42 0.9500 . ?
 C42 C43 1.392(9) . ?
 C53 H53 0.9500 . ?
 C53 C52 1.390(7) . ?
 C66 C65 1.388(9) . ?
 C52 H52 0.9500 . ?
 C52 C51 1.394(8) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.377(8) . ?
 C4 C3 1.350(9) . ?
 C5 H5 0.9500 . ?
 C3 H3 0.9500 . ?
 C63 H63 0.9500 . ?
 C63 C64 1.377(9) . ?
 C64 H64 0.9500 . ?
 C64 C65 1.389(8) . ?
 C10 H10 0.9500 . ?
 C10 C11 1.399(17) . ?
 C51 H51 0.9500 . ?
 C43 H43 0.9500 . ?
 C69 H69 0.9500 . ?
 C69 C70 1.376(9) . ?
 C22 H22A 0.9800 . ?
 C22 H22B 0.9800 . ?
 C22 H22C 0.9800 . ?
 C58 C57 1.362(10) . ?
 C58 C59 1.396(10) . ?
 C58 C60 1.537(9) . ?
 C74 H74 0.9500 . ?
 C74 C73 1.3900 . ?
 C74 C75 1.3900 . ?
 C73 C78 1.3900 . ?
 C73 C79 1.423(13) . ?
 C73 C83 1.334(14) . ?
 C78 H78 0.9500 . ?
 C78 C77 1.3900 . ?
 C77 H77 0.9500 . ?
 C77 C76 1.3900 . ?
 C76 H76 0.9500 . ?
 C76 C75 1.3900 . ?
 C75 H75 0.9500 . ?
 C72 H72 0.9500 . ?
 C72 C71 1.351(9) . ?
 C65 H65 0.9500 . ?
 C57 H57 0.9500 . ?
 C59 H59 0.9500 . ?
 C71 H71 0.9500 . ?
 C71 C70 1.396(10) . ?
 C70 H70 0.9500 . ?
 C12 H12 0.9500 . ?
 C12 C11 1.380(14) . ?
 C60 H60A 0.9800 . ?
 C60 H60B 0.9800 . ?
 C60 H60C 0.9800 . ?
 C11 H11 0.9500 . ?
 C79 H79 0.9500 . ?
 C79 C80 1.436(13) . ?
 C83 H83 0.9500 . ?
 C83 C82 1.380(18) . ?
 C82 H82 0.9500 . ?
 C82 C81 1.402(19) . ?
 C81 H81 0.9500 . ?
 C81 C80 1.482(18) . ?
 C80 H80 0.9500 . ?
 C14 H14 0.9500 . ?
 C14 C15 1.422(15) . ?
 C14 C13 1.38(2) . ?
 C15 H15 0.9500 . ?
 C13 H13 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
 C29 N1 C21 123.9(3) . . ?
 C29 N1 C23 118.4(3) . . ?
 C23 N1 C21 117.4(3) . . ?
 C17 N2 C1 118.1(3) . . ?
 C8 N2 C17 123.8(4) . . ?
 C8 N2 C1 118.1(3) . . ?
 C37 N3 C61 118.6(4) . . ?
 C54 N3 C37 124.7(4) . . ?
 C54 N3 C61 116.1(4) . . ?
 C56 N4 C73 117.8(5) . . ?
 C67 N4 C56 123.1(4) . . ?
 C67 N4 C73 119.1(5) . . ?
 N1 C29 C30 120.7(4) . . ?
 C49 C29 N1 117.5(4) . . ?
 C49 C29 C30 121.8(4) . . ?
 F4 C24 C25 119.0(4) . . ?
 F4 C24 C23 118.1(4) . . ?
 C25 C24 C23 122.8(4) . . ?
 C31 C32 C33 130.8(4) . . ?
 C31 C32 C48 118.9(4) . . ?
 C48 C32 C33 110.3(4) . . ?
 N2 C17 C16 118.6(4) . . ?
 C18 C17 N2 119.3(4) . . ?
 C18 C17 C16 122.1(4) . . ?
 C35 C34 C33 129.3(4) . . ?
 C35 C34 C39 120.0(4) . . ?
 C39 C34 C33 110.7(4) . . ?
 C17 C16 C21 116.0(4) . . ?
 C17 C16 B1 122.8(4) . . ?
 C21 C16 B1 121.2(4) . . ?
 N1 C21 C16 119.2(4) . . ?
 C20 C21 N1 118.9(4) . . ?
 C20 C21 C16 121.9(4) . . ?
 C32 C33 C34 117.4(4) . . ?
 C32 C33 C45 115.7(3) . . ?
 C32 C33 C46 101.7(3) . . ?
 C34 C33 C46 114.4(3) . . ?
 C45 C33 C34 100.3(3) . . ?
 C45 C33 C46 107.5(3) . . ?
 C29 C30 B1 119.0(4) . . ?
 C31 C30 C29 115.8(4) . . ?
 C31 C30 B1 125.3(4) . . ?
 C40 C45 C33 111.9(4) . . ?
 C44 C45 C33 128.0(4) . . ?
 C44 C45 C40 120.1(4) . . ?
 C29 C49 H49 120.3 . . ?
 C48 C49 C29 119.3(4) . . ?
 C48 C49 H49 120.3 . . ?
 C32 C31 C30 123.4(4) . . ?
 C32 C31 H31 118.3 . . ?
 C30 C31 H31 118.3 . . ?
 N2 C8 C7 121.3(4) . . ?
 C9 C8 N2 117.7(4) . . ?
 C9 C8 C7 121.0(4) . . ?
 C32 C48 C47 108.5(4) . . ?
 C49 C48 C32 120.6(4) . . ?
 C49 C48 C47 130.9(4) . . ?
 C35 C36 B2 125.1(4) . . ?
 C37 C36 C35 116.1(4) . . ?
 C37 C36 B2 118.7(4) . . ?
 C47 C46 C33 109.5(4) . . ?
 C53 C46 C33 128.4(4) . . ?
 C53 C46 C47 122.0(4) . . ?
 C45 C40 C39 107.4(4) . . ?
 C41 C40 C45 120.2(4) . . ?
 C41 C40 C39 132.3(4) . . ?
 C34 C35 C36 122.0(4) . . ?
 C34 C35 H35 119.0 . . ?
 C36 C35 H35 119.0 . . ?
 C46 C47 C48 109.5(4) . . ?
 C46 C47 C50 119.1(4) . . ?
 C50 C47 C48 131.4(4) . . ?
 C34 C39 C40 109.0(4) . . ?
 C38 C39 C34 121.0(4) . . ?
 C38 C39 C40 129.9(4) . . ?
 N3 C37 C36 120.3(4) . . ?
 C38 C37 N3 118.1(4) . . ?
 C38 C37 C36 121.6(4) . . ?
 F3 C28 C23 117.6(4) . . ?
 F3 C28 C27 119.8(4) . . ?
 C27 C28 C23 122.6(4) . . ?
 C2 C1 N2 119.1(5) . . ?
 C6 C1 N2 120.4(4) . . ?
 C6 C1 C2 120.4(5) . . ?
 C8 C9 H9A 120.7 . . ?
 C8 C9 H9B 118.6 . . ?
 C8 C9 C10 118.5(7) . . ?
 C10 C9 H9A 120.7 . . ?
 C13 C9 C8 122.8(8) . . ?
 C13 C9 H9B 118.6 . . ?
 C45 C44 H44 120.7 . . ?
 C45 C44 C43 118.6(5) . . ?
 C43 C44 H44 120.7 . . ?
 C24 C25 H25 121.0 . . ?
 C24 C25 C26 118.1(4) . . ?
 C26 C25 H25 121.0 . . ?
 C21 C20 H20 120.1 . . ?
 C19 C20 C21 119.9(4) . . ?
 C19 C20 H20 120.1 . . ?
 C24 C23 N1 121.8(4) . . ?
 C24 C23 C28 116.8(4) . . ?
 C28 C23 N1 121.4(4) . . ?
 C56 C55 B2 120.5(5) . . ?
 C54 C55 C56 117.6(5) . . ?
 C54 C55 B2 121.9(5) . . ?
 C62 C61 N3 120.4(5) . . ?
 C66 C61 N3 123.7(4) . . ?
 C66 C61 C62 115.9(5) . . ?
 C28 C27 H27 120.6 . . ?
 C28 C27 C26 118.8(4) . . ?
 C26 C27 H27 120.6 . . ?
 C39 C38 C37 119.3(4) . . ?
 C39 C38 H38 120.3 . . ?
 C37 C38 H38 120.3 . . ?
 C8 C7 B1 118.9(4) . . ?
 C8 C7 C12 116.4(5) . . ?
 C12 C7 B1 123.6(6) . . ?
 C15 C7 C8 112.2(6) . . ?
 C15 C7 B1 125.8(6) . . ?
 C20 C19 C18 120.0(4) . . ?
 C20 C19 C22 119.9(4) . . ?
 C18 C19 C22 120.2(4) . . ?
 C47 C50 H50 120.4 . . ?
 C51 C50 C47 119.3(5) . . ?
 C51 C50 H50 120.4 . . ?
 C25 C26 H26 119.6 . . ?
 C27 C26 C25 120.8(4) . . ?
 C27 C26 H26 119.6 . . ?
 C67 C68 B2 117.4(5) . . ?
 C69 C68 C67 116.5(5) . . ?
 C69 C68 B2 126.1(5) . . ?
 C17 C18 H18 119.9 . . ?
 C19 C18 C17 120.1(4) . . ?
 C19 C18 H18 119.9 . . ?
 C1 C2 H2 120.9 . . ?
 C1 C2 C3 118.1(5) . . ?
 C3 C2 H2 120.9 . . ?
 F1 C62 C61 116.9(4) . . ?
 F1 C62 C63 120.5(4) . . ?
 C63 C62 C61 122.6(5) . . ?
 C40 C41 H41 120.1 . . ?
 C42 C41 C40 119.7(5) . . ?
 C42 C41 H41 120.1 . . ?
 N4 C56 C55 119.8(5) . . ?
 C57 C56 N4 120.8(5) . . ?
 C57 C56 C55 119.3(5) . . ?
 N3 C54 C55 118.3(4) . . ?
 C59 C54 N3 120.3(5) . . ?
 C59 C54 C55 121.4(5) . . ?
 N4 C67 C68 122.7(5) . . ?
 N4 C67 C72 117.8(5) . . ?
 C68 C67 C72 119.5(5) . . ?
 C1 C6 H6 119.8 . . ?
 C1 C6 C5 120.4(5) . . ?
 C5 C6 H6 119.8 . . ?
 C41 C42 H42 120.0 . . ?
 C41 C42 C43 120.1(5) . . ?
 C43 C42 H42 120.0 . . ?
 C46 C53 H53 120.8 . . ?
 C46 C53 C52 118.4(5) . . ?
 C52 C53 H53 120.8 . . ?
 F2 C66 C65 117.4(5) . . ?
 C61 C66 F2 118.0(5) . . ?
 C61 C66 C65 124.5(5) . . ?
 C53 C52 H52 119.9 . . ?
 C53 C52 C51 120.2(5) . . ?
 C51 C52 H52 119.9 . . ?
 C5 C4 H4 119.9 . . ?
 C3 C4 H4 119.9 . . ?
 C3 C4 C5 120.2(5) . . ?
 C6 C5 H5 120.4 . . ?
 C4 C5 C6 119.3(6) . . ?
 C4 C5 H5 120.4 . . ?
 C2 C3 H3 119.2 . . ?
 C4 C3 C2 121.5(5) . . ?
 C4 C3 H3 119.2 . . ?
 C62 C63 H63 120.7 . . ?
 C62 C63 C64 118.7(5) . . ?
 C64 C63 H63 120.7 . . ?
 C63 C64 H64 119.2 . . ?
 C63 C64 C65 121.6(5) . . ?
 C65 C64 H64 119.2 . . ?
 C9 C10 H10 118.5 . . ?
 C11 C10 C9 122.9(11) . . ?
 C11 C10 H10 118.5 . . ?
 C50 C51 C52 121.1(5) . . ?
 C50 C51 H51 119.4 . . ?
 C52 C51 H51 119.4 . . ?
 C16 B1 C30 115.9(4) . . ?
 C16 B1 C7 114.7(4) . . ?
 C7 B1 C30 129.4(4) . . ?
 C44 C43 H43 119.4 . . ?
 C42 C43 C44 121.2(5) . . ?
 C42 C43 H43 119.4 . . ?
 C68 C69 H69 118.1 . . ?
 C70 C69 C68 123.9(6) . . ?
 C70 C69 H69 118.1 . . ?
 C19 C22 H22A 109.5 . . ?
 C19 C22 H22B 109.5 . . ?
 C19 C22 H22C 109.5 . . ?
 H22A C22 H22B 109.5 . . ?
 H22A C22 H22C 109.5 . . ?
 H22B C22 H22C 109.5 . . ?
 C57 C58 C59 120.2(5) . . ?
 C57 C58 C60 121.9(6) . . ?
 C59 C58 C60 117.8(7) . . ?
 C73 C74 H74 120.0 . . ?
 C73 C74 C75 120.0 . . ?
 C75 C74 H74 120.0 . . ?
 C74 C73 N4 126.6(5) . . ?
 C78 C73 N4 112.6(5) . . ?
 C78 C73 C74 120.0 . . ?
 C79 C73 N4 113.5(6) . . ?
 C83 C73 N4 122.9(7) . . ?
 C83 C73 C79 121.7(9) . . ?
 C73 C78 H78 120.0 . . ?
 C77 C78 C73 120.0 . . ?
 C77 C78 H78 120.0 . . ?
 C78 C77 H77 120.0 . . ?
 C78 C77 C76 120.0 . . ?
 C76 C77 H77 120.0 . . ?
 C77 C76 H76 120.0 . . ?
 C75 C76 C77 120.0 . . ?
 C75 C76 H76 120.0 . . ?
 C74 C75 H75 120.0 . . ?
 C76 C75 C74 120.0 . . ?
 C76 C75 H75 120.0 . . ?
 C67 C72 H72 120.1 . . ?
 C71 C72 C67 119.8(5) . . ?
 C71 C72 H72 120.1 . . ?
 C66 C65 C64 116.6(6) . . ?
 C66 C65 H65 121.7 . . ?
 C64 C65 H65 121.7 . . ?
 C56 C57 H57 119.3 . . ?
 C58 C57 C56 121.5(6) . . ?
 C58 C57 H57 119.3 . . ?
 C54 C59 C58 119.8(6) . . ?
 C54 C59 H59 120.1 . . ?
 C58 C59 H59 120.1 . . ?
 C36 B2 C68 129.0(5) . . ?
 C55 B2 C36 115.7(5) . . ?
 C55 B2 C68 115.3(5) . . ?
 C72 C71 H71 119.2 . . ?
 C72 C71 C70 121.6(6) . . ?
 C70 C71 H71 119.2 . . ?
 C69 C70 C71 118.0(6) . . ?
 C69 C70 H70 121.0 . . ?
 C71 C70 H70 121.0 . . ?
 C7 C12 H12 118.9 . . ?
 C11 C12 C7 122.3(9) . . ?
 C11 C12 H12 118.9 . . ?
 C58 C60 H60A 109.5 . . ?
 C58 C60 H60B 109.5 . . ?
 C58 C60 H60C 109.5 . . ?
 H60A C60 H60B 109.5 . . ?
 H60A C60 H60C 109.5 . . ?
 H60B C60 H60C 109.5 . . ?
 C10 C11 H11 121.1 . . ?
 C12 C11 C10 117.8(10) . . ?
 C12 C11 H11 121.1 . . ?
 C73 C79 H79 120.3 . . ?
 C73 C79 C80 119.3(10) . . ?
 C80 C79 H79 120.3 . . ?
 C73 C83 H83 118.9 . . ?
 C73 C83 C82 122.2(12) . . ?
 C82 C83 H83 118.9 . . ?
 C83 C82 H82 120.8 . . ?
 C83 C82 C81 118.4(12) . . ?
 C81 C82 H82 120.8 . . ?
 C82 C81 H81 119.3 . . ?
 C82 C81 C80 121.4(10) . . ?
 C80 C81 H81 119.3 . . ?
 C79 C80 C81 115.5(10) . . ?
 C79 C80 H80 122.3 . . ?
 C81 C80 H80 122.3 . . ?
 C15 C14 H14 120.3 . . ?
 C13 C14 H14 120.3 . . ?
 C13 C14 C15 119.5(12) . . ?
 C7 C15 C14 123.4(10) . . ?
 C7 C15 H15 118.3 . . ?
 C14 C15 H15 118.3 . . ?
 C9 C13 C14 117.8(14) . . ?
 C9 C13 H13 121.1 . . ?
 C14 C13 H13 121.1 . . ?

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
 F4 C24 C25 C26 178.7(4) . . . . ?
 F4 C24 C23 N1 -1.5(6) . . . . ?
 F4 C24 C23 C28 -179.9(4) . . . . ?
 F3 C28 C23 N1 3.1(6) . . . . ?
 F3 C28 C23 C24 -178.5(4) . . . . ?
 F3 C28 C27 C26 178.5(4) . . . . ?
 F1 C62 C63 C64 -179.8(5) . . . . ?
 F2 C66 C65 C64 180.0(5) . . . . ?
 N1 C29 C30 C31 -177.5(4) . . . . ?
 N1 C29 C30 B1 3.0(6) . . . . ?
 N1 C29 C49 C48 178.8(4) . . . . ?
 N1 C21 C20 C19 178.9(4) . . . . ?
 N2 C17 C16 C21 178.2(4) . . . . ?
 N2 C17 C16 B1 -2.1(6) . . . . ?
 N2 C17 C18 C19 -178.9(4) . . . . ?
 N2 C8 C9 C10 174.8(7) . . . . ?
 N2 C8 C9 C13 -164.0(10) . . . . ?
 N2 C8 C7 B1 -0.9(7) . . . . ?
 N2 C8 C7 C12 -169.3(7) . . . . ?
 N2 C8 C7 C15 160.3(8) . . . . ?
 N2 C1 C2 C3 -179.2(4) . . . . ?
 N2 C1 C6 C5 -179.0(4) . . . . ?
 N3 C37 C38 C39 179.6(4) . . . . ?
 N3 C61 C62 F1 -0.8(7) . . . . ?
 N3 C61 C62 C63 -179.1(5) . . . . ?
 N3 C61 C66 F2 0.8(8) . . . . ?
 N3 C61 C66 C65 179.0(5) . . . . ?
 N3 C54 C59 C58 175.4(6) . . . . ?
 N4 C56 C57 C58 -180.0(6) . . . . ?
 N4 C67 C72 C71 -176.1(6) . . . . ?
 N4 C73 C78 C77 -170.4(6) . . . . ?
 N4 C73 C79 C80 -172.6(8) . . . . ?
 N4 C73 C83 C82 177.9(10) . . . . ?
 C29 N1 C21 C16 -1.9(6) . . . . ?
 C29 N1 C21 C20 177.5(4) . . . . ?
 C29 N1 C23 C24 -94.3(5) . . . . ?
 C29 N1 C23 C28 84.0(5) . . . . ?
 C29 C30 C31 C32 -2.3(6) . . . . ?
 C29 C30 B1 C16 -2.7(6) . . . . ?
 C29 C30 B1 C7 176.5(4) . . . . ?
 C29 C49 C48 C32 -0.6(6) . . . . ?
 C29 C49 C48 C47 177.1(4) . . . . ?
 C24 C25 C26 C27 1.8(7) . . . . ?
 C32 C33 C45 C40 135.4(4) . . . . ?
 C32 C33 C45 C44 -45.1(6) . . . . ?
 C32 C33 C46 C47 7.5(5) . . . . ?
 C32 C33 C46 C53 -176.1(5) . . . . ?
 C32 C48 C47 C46 1.7(5) . . . . ?
 C32 C48 C47 C50 179.3(5) . . . . ?
 C17 N2 C8 C9 179.3(4) . . . . ?
 C17 N2 C8 C7 0.1(7) . . . . ?
 C17 N2 C1 C2 -97.6(5) . . . . ?
 C17 N2 C1 C6 81.4(5) . . . . ?
 C17 C16 C21 N1 -178.4(4) . . . . ?
 C17 C16 C21 C20 2.3(6) . . . . ?
 C17 C16 B1 C30 -179.4(4) . . . . ?
 C17 C16 B1 C7 1.3(6) . . . . ?
 C34 C33 C45 C40 8.1(5) . . . . ?
 C34 C33 C45 C44 -172.4(5) . . . . ?
 C34 C33 C46 C47 135.1(4) . . . . ?
 C34 C33 C46 C53 -48.6(6) . . . . ?
 C34 C39 C38 C37 1.1(7) . . . . ?
 C16 C17 C18 C19 1.5(8) . . . . ?
 C16 C21 C20 C19 -1.7(7) . . . . ?
 C21 N1 C29 C30 -0.7(6) . . . . ?
 C21 N1 C29 C49 178.9(4) . . . . ?
 C21 N1 C23 C24 90.9(5) . . . . ?
 C21 N1 C23 C28 -90.8(5) . . . . ?
 C21 C16 B1 C30 0.3(6) . . . . ?
 C21 C16 B1 C7 -179.1(4) . . . . ?
 C21 C20 C19 C18 1.0(8) . . . . ?
 C21 C20 C19 C22 -179.1(5) . . . . ?
 C33 C32 C31 C30 179.8(4) . . . . ?
 C33 C32 C48 C49 -178.4(4) . . . . ?
 C33 C32 C48 C47 3.4(5) . . . . ?
 C33 C34 C35 C36 177.9(4) . . . . ?
 C33 C34 C39 C40 5.2(5) . . . . ?
 C33 C34 C39 C38 -178.9(4) . . . . ?
 C33 C45 C40 C39 -5.6(5) . . . . ?
 C33 C45 C40 C41 177.4(4) . . . . ?
 C33 C45 C44 C43 -177.4(5) . . . . ?
 C33 C46 C47 C48 -5.9(5) . . . . ?
 C33 C46 C47 C50 176.1(4) . . . . ?
 C33 C46 C53 C52 -176.2(5) . . . . ?
 C30 C29 C49 C48 -1.5(6) . . . . ?
 C45 C33 C46 C47 -114.5(4) . . . . ?
 C45 C33 C46 C53 61.9(6) . . . . ?
 C45 C40 C39 C34 0.2(5) . . . . ?
 C45 C40 C39 C38 -175.3(5) . . . . ?
 C45 C40 C41 C42 0.2(7) . . . . ?
 C45 C44 C43 C42 -0.2(9) . . . . ?
 C49 C29 C30 C31 2.9(6) . . . . ?
 C49 C29 C30 B1 -176.6(4) . . . . ?
 C49 C48 C47 C46 -176.3(4) . . . . ?
 C49 C48 C47 C50 1.4(8) . . . . ?
 C31 C32 C33 C34 48.3(6) . . . . ?
 C31 C32 C33 C45 -69.9(6) . . . . ?
 C31 C32 C33 C46 173.9(4) . . . . ?
 C31 C32 C48 C49 1.3(6) . . . . ?
 C31 C32 C48 C47 -177.0(4) . . . . ?
 C31 C30 B1 C16 177.8(4) . . . . ?
 C31 C30 B1 C7 -3.0(7) . . . . ?
 C8 N2 C17 C16 1.4(6) . . . . ?
 C8 N2 C17 C18 -178.2(4) . . . . ?
 C8 N2 C1 C2 83.0(5) . . . . ?
 C8 N2 C1 C6 -98.0(5) . . . . ?
 C8 C9 C10 C11 -3.7(14) . . . . ?
 C8 C9 C13 C14 -8.2(18) . . . . ?
 C8 C7 B1 C16 0.2(7) . . . . ?
 C8 C7 B1 C30 -179.0(4) . . . . ?
 C8 C7 C12 C11 -8.3(14) . . . . ?
 C8 C7 C15 C14 18.3(15) . . . . ?
 C48 C32 C33 C34 -132.1(4) . . . . ?
 C48 C32 C33 C45 109.7(4) . . . . ?
 C48 C32 C33 C46 -6.5(4) . . . . ?
 C48 C32 C31 C30 0.3(6) . . . . ?
 C48 C47 C50 C51 -176.8(5) . . . . ?
 C36 C37 C38 C39 -1.4(7) . . . . ?
 C46 C33 C45 C40 -111.8(4) . . . . ?
 C46 C33 C45 C44 67.8(6) . . . . ?
 C46 C47 C50 C51 0.7(7) . . . . ?
 C46 C53 C52 C51 1.1(9) . . . . ?
 C40 C45 C44 C43 2.1(7) . . . . ?
 C40 C39 C38 C37 176.1(4) . . . . ?
 C40 C41 C42 C43 1.7(8) . . . . ?
 C35 C34 C33 C32 47.4(6) . . . . ?
 C35 C34 C33 C45 173.5(4) . . . . ?
 C35 C34 C33 C46 -71.7(6) . . . . ?
 C35 C34 C39 C40 -176.1(4) . . . . ?
 C35 C34 C39 C38 -0.1(7) . . . . ?
 C35 C36 C37 N3 179.7(4) . . . . ?
 C35 C36 C37 C38 0.7(6) . . . . ?
 C35 C36 B2 C55 -174.6(4) . . . . ?
 C35 C36 B2 C68 5.6(8) . . . . ?
 C47 C46 C53 C52 -0.3(8) . . . . ?
 C47 C50 C51 C52 0.1(9) . . . . ?
 C39 C34 C33 C32 -134.0(4) . . . . ?
 C39 C34 C33 C45 -7.8(5) . . . . ?
 C39 C34 C33 C46 106.9(4) . . . . ?
 C39 C34 C35 C36 -0.6(7) . . . . ?
 C39 C40 C41 C42 -175.9(5) . . . . ?
 C37 N3 C61 C62 77.7(6) . . . . ?
 C37 N3 C61 C66 -102.3(6) . . . . ?
 C37 N3 C54 C55 0.9(7) . . . . ?
 C37 N3 C54 C59 -178.4(5) . . . . ?
 C37 C36 C35 C34 0.3(6) . . . . ?
 C37 C36 B2 C55 3.2(7) . . . . ?
 C37 C36 B2 C68 -176.6(5) . . . . ?
 C28 C27 C26 C25 -0.6(7) . . . . ?
 C1 N2 C17 C16 -177.9(4) . . . . ?
 C1 N2 C17 C18 2.5(6) . . . . ?
 C1 N2 C8 C9 -1.3(6) . . . . ?
 C1 N2 C8 C7 179.4(4) . . . . ?
 C1 C2 C3 C4 -2.5(8) . . . . ?
 C1 C6 C5 C4 -1.1(8) . . . . ?
 C9 C8 C7 B1 179.9(4) . . . . ?
 C9 C8 C7 C12 11.5(9) . . . . ?
 C9 C8 C7 C15 -19.0(10) . . . . ?
 C9 C10 C11 C12 6.8(17) . . . . ?
 C44 C45 C40 C39 174.8(4) . . . . ?
 C44 C45 C40 C41 -2.2(7) . . . . ?
 C25 C24 C23 N1 179.1(4) . . . . ?
 C25 C24 C23 C28 0.7(7) . . . . ?
 C20 C19 C18 C17 -0.9(8) . . . . ?
 C23 N1 C29 C30 -175.1(4) . . . . ?
 C23 N1 C29 C49 4.6(6) . . . . ?
 C23 N1 C21 C16 172.6(4) . . . . ?
 C23 N1 C21 C20 -8.1(6) . . . . ?
 C23 C24 C25 C26 -1.9(7) . . . . ?
 C23 C28 C27 C26 -0.7(7) . . . . ?
 C55 C56 C57 C58 -0.5(9) . . . . ?
 C55 C54 C59 C58 -3.9(9) . . . . ?
 C61 N3 C37 C36 -175.7(4) . . . . ?
 C61 N3 C37 C38 3.4(7) . . . . ?
 C61 N3 C54 C55 172.6(4) . . . . ?
 C61 N3 C54 C59 -6.7(7) . . . . ?
 C61 C62 C63 C64 -1.5(8) . . . . ?
 C61 C66 C65 C64 1.7(9) . . . . ?
 C27 C28 C23 N1 -177.8(4) . . . . ?
 C27 C28 C23 C24 0.6(7) . . . . ?
 C7 C8 C9 C10 -6.0(9) . . . . ?
 C7 C8 C9 C13 15.2(12) . . . . ?
 C7 C12 C11 C10 -0.5(17) . . . . ?
 C68 C67 C72 C71 4.5(9) . . . . ?
 C68 C69 C70 C71 0.7(12) . . . . ?
 C18 C17 C16 C21 -2.2(6) . . . . ?
 C18 C17 C16 B1 177.5(4) . . . . ?
 C2 C1 C6 C5 0.0(7) . . . . ?
 C62 C61 C66 F2 -179.2(5) . . . . ?
 C62 C61 C66 C65 -1.0(8) . . . . ?
 C62 C63 C64 C65 2.3(8) . . . . ?
 C41 C40 C39 C34 176.7(5) . . . . ?
 C41 C40 C39 C38 1.2(9) . . . . ?
 C41 C42 C43 C44 -1.8(9) . . . . ?
 C56 N4 C67 C68 -3.6(8) . . . . ?
 C56 N4 C67 C72 177.1(5) . . . . ?
 C56 N4 C73 C74 -94.1(8) . . . . ?
 C56 N4 C73 C78 75.5(7) . . . . ?
 C56 N4 C73 C79 -98.6(8) . . . . ?
 C56 N4 C73 C83 96.6(10) . . . . ?
 C56 C55 C54 N3 -174.9(4) . . . . ?
 C56 C55 C54 C59 4.4(8) . . . . ?
 C56 C55 B2 C36 173.0(4) . . . . ?
 C56 C55 B2 C68 -7.2(7) . . . . ?
 C54 N3 C37 C36 -4.1(7) . . . . ?
 C54 N3 C37 C38 174.9(4) . . . . ?
 C54 N3 C61 C62 -94.6(6) . . . . ?
 C54 N3 C61 C66 85.4(7) . . . . ?
 C54 C55 C56 N4 177.3(5) . . . . ?
 C54 C55 C56 C57 -2.2(7) . . . . ?
 C54 C55 B2 C36 -6.5(7) . . . . ?
 C54 C55 B2 C68 173.3(4) . . . . ?
 C67 N4 C56 C55 8.3(8) . . . . ?
 C67 N4 C56 C57 -172.3(5) . . . . ?
 C67 N4 C73 C74 84.7(8) . . . . ?
 C67 N4 C73 C78 -105.7(7) . . . . ?
 C67 N4 C73 C79 80.2(8) . . . . ?
 C67 N4 C73 C83 -84.6(10) . . . . ?
 C67 C68 C69 C70 6.5(10) . . . . ?
 C67 C68 B2 C36 -168.8(5) . . . . ?
 C67 C68 B2 C55 11.4(7) . . . . ?
 C67 C72 C71 C70 3.1(11) . . . . ?
 C6 C1 C2 C3 1.8(7) . . . . ?
 C53 C46 C47 C48 177.4(4) . . . . ?
 C53 C46 C47 C50 -0.6(7) . . . . ?
 C53 C52 C51 C50 -1.0(10) . . . . ?
 C66 C61 C62 F1 179.2(5) . . . . ?
 C66 C61 C62 C63 0.9(8) . . . . ?
 C5 C4 C3 C2 1.4(8) . . . . ?
 C3 C4 C5 C6 0.4(8) . . . . ?
 C63 C64 C65 C66 -2.3(9) . . . . ?
 B1 C16 C21 N1 1.9(6) . . . . ?
 B1 C16 C21 C20 -177.4(4) . . . . ?
 B1 C30 C31 C32 177.2(4) . . . . ?
 B1 C7 C12 C11 -176.2(9) . . . . ?
 B1 C7 C15 C14 177.8(9) . . . . ?
 C69 C68 C67 N4 171.8(6) . . . . ?
 C69 C68 C67 C72 -8.9(8) . . . . ?
 C69 C68 B2 C36 13.1(9) . . . . ?
 C69 C68 B2 C55 -166.7(6) . . . . ?
 C22 C19 C18 C17 179.2(5) . . . . ?
 C74 C73 C78 C77 0.0 . . . . ?
 C73 N4 C56 C55 -173.0(5) . . . . ?
 C73 N4 C56 C57 6.5(8) . . . . ?
 C73 N4 C67 C68 177.7(5) . . . . ?
 C73 N4 C67 C72 -1.7(7) . . . . ?
 C73 C74 C75 C76 0.0 . . . . ?
 C73 C78 C77 C76 0.0 . . . . ?
 C73 C79 C80 C81 0.4(15) . . . . ?
 C73 C83 C82 C81 -13(2) . . . . ?
 C78 C77 C76 C75 0.0 . . . . ?
 C77 C76 C75 C74 0.0 . . . . ?
 C75 C74 C73 N4 168.9(7) . . . . ?
 C75 C74 C73 C78 0.0 . . . . ?
 C72 C71 C70 C69 -5.7(12) . . . . ?
 C57 C58 C59 C54 1.1(10) . . . . ?
 C59 C58 C57 C56 1.1(10) . . . . ?
 B2 C36 C35 C34 178.2(4) . . . . ?
 B2 C36 C37 N3 1.7(7) . . . . ?
 B2 C36 C37 C38 -177.3(4) . . . . ?
 B2 C55 C56 N4 -2.2(7) . . . . ?
 B2 C55 C56 C57 178.3(5) . . . . ?
 B2 C55 C54 N3 4.6(7) . . . . ?
 B2 C55 C54 C59 -176.1(5) . . . . ?
 B2 C68 C67 N4 -6.5(8) . . . . ?
 B2 C68 C67 C72 172.8(5) . . . . ?
 B2 C68 C69 C70 -175.4(6) . . . . ?
 C12 C7 B1 C16 167.8(7) . . . . ?
 C12 C7 B1 C30 -11.5(10) . . . . ?
 C60 C58 C57 C56 -176.9(7) . . . . ?
 C60 C58 C59 C54 179.2(7) . . . . ?
 C79 C73 C83 C82 14.3(18) . . . . ?
 C83 C73 C79 C80 -7.6(15) . . . . ?
 C83 C82 C81 C80 5.7(18) . . . . ?
 C82 C81 C80 C79 0.3(16) . . . . ?
 C15 C7 B1 C16 -158.1(9) . . . . ?
 C15 C7 B1 C30 22.7(11) . . . . ?
 C15 C14 C13 C9 7(2) . . . . ?
 C13 C14 C15 C7 -13(2) . . . . ?

loop_
  _platon_missing_refln_index_h
  _platon_missing_refln_index_k
  _platon_missing_refln_index_l
  _platon_missing_refln_theta
 -2 5 0 17.193

_platon_squeeze_details
;
TITL 1_0m_4_a.res in P-1
CELL   11.0234   16.3585   18.4675     84.30     80.86     81.10
SPGR P-1
# Solvent Accessible Volume =       706
# Electrons Found in S.A.V. =       217
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.452 0.266 0.265 !       8.41 eA-3
C102 0.720 0.626 0.391 !       7.43 eA-3
C103 0.139 0.739 0.324 !       6.47 eA-3
C104 0.565 0.103 0.225 !       6.32 eA-3
Q105 0.160 0.816 0.450 !       6.23 eA-3
C106 0.613 0.145 0.191 !       5.81 eA-3
C107 0.938 0.588 0.438 !       5.40 eA-3
C108 0.484 0.174 0.251 !       4.21 eA-3
C109 0.874 0.582 0.387 !       2.49 eA-3
Q110 0.137 0.731 0.422 !       2.16 eA-3
C111 0.265 0.719 0.259 !       1.75 eA-3
C112 0.281 0.322 0.188 !       1.68 eA-3
C113 0.548 0.207 0.207 !       1.66 eA-3
Q114 0.156 0.790 0.368 !       1.08 eA-3
Q115 0.937 0.422 0.282 !       1.00 eA-3
Q116 0.108 0.865 0.405 !       0.99 eA-3
Q117 0.499 0.746 0.445 !       0.90 eA-3
C118 0.999 0.238 0.177 !       0.89 eA-3
Q119 0.250 0.455 0.357 !       0.88 eA-3
Q120 0.315 0.103 0.226 !       0.87 eA-3
Q121 0.921 0.062 0.298 !       0.81 eA-3
Q122 0.985 0.171 0.159 !       0.80 eA-3
Q123 0.907 0.652 0.309 !       0.79 eA-3
Q124 0.612 0.284 0.454 !       0.79 eA-3
Q125 0.064 0.794 0.251 !       0.77 eA-3
Q126 0.878 0.581 0.315 !       0.77 eA-3
Q127 0.347 0.550 0.302 !       0.77 eA-3
Q128 0.564 0.677 0.313 !       0.76 eA-3
Q129 0.720 0.684 0.420 !       0.75 eA-3
Q130 0.581 0.938 0.343 !       0.75 eA-3
Q131 0.340 0.281 0.330 !       0.73 eA-3
Q132 0.531 0.425 0.356 !       0.72 eA-3
Q133 0.502 0.304 0.308 !       0.72 eA-3
Q134 0.170 0.300 0.142 !       0.72 eA-3
Q135 0.485 0.626 0.474 !       0.70 eA-3
Q136 0.390 0.266 0.113 !       0.69 eA-3
Q137 0.941 0.303 0.236 !       0.69 eA-3
Q138 0.182 0.934 0.122 !       0.69 eA-3
Q139 0.811 0.498 0.479 !       0.68 eA-3
Q140 0.190 0.284 0.238 !       0.66 eA-3
Q141 0.641 0.616 0.283 !       0.65 eA-3
Q142 0.952 0.539 0.291 !       0.65 eA-3
Q143 0.826 0.524 0.203 !       0.65 eA-3
Q144 0.342 0.916 0.318 !       0.64 eA-3
Q145 0.203 1.005 0.394 !       0.64 eA-3
Q146 0.925 0.532 0.156 !       0.64 eA-3
Q147 0.639 0.688 0.079 !       0.64 eA-3
Q148 0.987 0.997 0.263 !       0.64 eA-3
Q149 0.720 0.612 0.298 !       0.64 eA-3
Q150 0.707 0.448 0.310 !       0.64 eA-3
Q151 0.783 0.199 0.490 !       0.62 eA-3
Q152 0.798 0.576 0.479 !       0.62 eA-3
Q153 0.845 0.796 0.437 !       0.61 eA-3
Q154 0.967 0.587 0.342 !       0.61 eA-3
Q155 0.126 0.402 0.459 !       0.61 eA-3
Q156 0.091 0.547 0.358 !       0.61 eA-3
Q157 0.222 0.778 0.257 !       0.61 eA-3
Q158 0.266 0.796 0.159 !       0.61 eA-3
Q159 0.360 0.163 0.213 !       0.60 eA-3
Q160 0.763 0.174 0.199 !       0.60 eA-3
Q161 0.220 0.291 0.301 !       0.60 eA-3
Q162 0.456 0.175 0.157 !       0.60 eA-3
Q163 0.892 0.738 0.110 !       0.60 eA-3
Q164 0.609 0.083 0.126 !       0.60 eA-3
Q165 0.418 0.829 0.304 !       0.59 eA-3
Q166 0.548 0.973 0.248 !       0.59 eA-3
Q167 0.593 0.396 0.109 !       0.59 eA-3
Q168 1.004 0.800 0.455 !       0.59 eA-3
Q169 0.671 0.564 0.030 !       0.58 eA-3
Q170 0.845 0.134 0.490 !       0.58 eA-3
Q171 0.988 0.726 0.386 !       0.58 eA-3
Q172 0.686 0.126 0.289 !       0.58 eA-3
Q173 0.425 0.499 0.260 !       0.57 eA-3
Q174 0.762 0.318 0.046 !       0.57 eA-3
Q175 0.907 0.655 0.459 !       0.57 eA-3
Q176 0.996 0.206 0.235 !       0.57 eA-3
Q177 0.093 0.691 0.283 !       0.57 eA-3
Q178 0.891 0.328 0.473 !       0.57 eA-3
Q179 0.449 0.274 0.328 !       0.56 eA-3
Q180 0.719 0.778 0.092 !       0.56 eA-3
Q181 0.295 0.921 0.092 !       0.56 eA-3
Q182 0.994 0.572 0.141 !       0.56 eA-3
Q183 0.547 0.348 0.434 !       0.56 eA-3
Q184 0.984 0.153 0.093 !       0.56 eA-3
Q185 0.780 0.163 0.324 !       0.56 eA-3
Q186 0.518 0.783 0.020 !       0.56 eA-3
C187 0.201 0.297 0.203 !       0.56 eA-3
Q188 0.033 0.713 0.408 !       0.56 eA-3
Q189 0.297 0.677 0.315 !       0.55 eA-3
Q190 0.489 0.672 0.427 !       0.55 eA-3
Q191 0.172 0.395 0.033 !       0.55 eA-3
Q192 0.061 0.449 0.230 !       0.55 eA-3
Q193 0.437 0.341 0.172 !       0.55 eA-3
Q194 0.766 0.359 0.085 !       0.55 eA-3
Q195 0.421 0.828 0.070 !       0.55 eA-3
Q196 0.327 0.757 0.209 !       0.55 eA-3
Q197 0.941 0.833 0.229 !       0.54 eA-3
Q198 0.847 0.684 0.345 !       0.54 eA-3
Q199 0.998 0.234 0.365 !       0.54 eA-3
;
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 0.366 0.226 0.214 161 44 ' '
 2 0.000 0.500 0.500 384 129 ' '
 3 -0.366 0.774 0.786 161 44 ' '

_platon_squeeze_void_probe_radius  1.20

_olex2_submission_special_instructions  'No special instructions were received'
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0(10)
 2 1(10)

