#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:41:00 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 301078 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/37/7063798.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7063798
loop_
_publ_author_name
'Zaitsev, Andrei V.'
'Smol’yakov, Alexander F.'
'Kononova, Elena G.'
'Ol'shevskaya, Valentina A.'
_publ_section_title
;
 Novel aza-BODIPY-carborane conjugates: synthesis and characterization
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9035
_journal_page_last               9042
_journal_paper_doi               10.1039/D5NJ01231G
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C H2 Cl2, C36 H42 B21 F2 N3 S2'
_chemical_formula_sum            'C37 H44 B21 Cl2 F2 N3 S2'
_chemical_formula_weight         930.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-02-17
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-02-17 deposited with the CCDC.	2025-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.5190(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2330(6)
_cell_length_b                   10.6778(3)
_cell_length_c                   22.9940(7)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    120
_cell_measurement_theta_max      33.111
_cell_measurement_theta_min      2.30
_cell_volume                     4952.3(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            69850
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.396
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0790 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.9471.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       prism
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.330
_refine_diff_density_min         -1.357
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         9720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0997P)²+8.4599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1810
_refine_ls_wR_factor_ref         0.1892
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7842
_reflns_number_total             9720
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj01231g2.cif
_cod_data_source_block           a_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7063795--7063798.cif.'
_cod_database_code               7063798
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.958
_shelx_estimated_absorpt_t_min   0.932
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
2.c Boron cage BH refined with riding coordinates:
 C48(H48), C50(H50), C60(H60), C62(H62), B41(H41), B42(H42), B43(H43),
 B44(H44), B45(H45), B46(H46), B47(H47), B49(H49), B51(H51), B54(H54), B55(H55),
  B56(H56), B57(H57), B58(H58), B59(H59), B61(H61), B63(H63), B64(H64)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Cl2S Cl 0.65634(6) 0.74278(13) 0.72922(5) 0.0728(4) Uani 1 1 d . . . . .
Cl3S Cl 0.55635(6) 0.88264(13) 0.66006(7) 0.0816(4) Uani 1 1 d . . . . .
C1S C 0.6354(2) 0.8157(6) 0.6634(2) 0.0796(18) Uani 1 1 d . . . . .
H1SA H 0.637193 0.753703 0.631573 0.096 Uiso 1 1 calc R U . . .
H1SB H 0.668416 0.881833 0.657235 0.096 Uiso 1 1 calc R U . . .
S39 S 0.68247(3) 0.36429(6) 0.84255(3) 0.02024(17) Uani 1 1 d . . . . .
S52 S 0.30062(3) 0.86742(7) 0.64651(3) 0.02665(18) Uani 1 1 d . . . . .
F37 F 0.46732(10) 0.43364(18) 0.65310(10) 0.0499(6) Uani 1 1 d . . . . .
F38 F 0.54891(10) 0.5680(2) 0.63259(8) 0.0400(5) Uani 1 1 d . . . . .
N2 N 0.54300(11) 0.5119(2) 0.73279(10) 0.0179(5) Uani 1 1 d . . . . .
N4 N 0.48973(11) 0.6731(2) 0.78483(10) 0.0188(5) Uani 1 1 d . . . . .
N6 N 0.45560(11) 0.6460(2) 0.68330(10) 0.0193(5) Uani 1 1 d . . . . .
C3 C 0.53281(13) 0.5812(3) 0.78278(11) 0.0182(5) Uani 1 1 d . . . . .
C5 C 0.45171(13) 0.7035(3) 0.73733(12) 0.0203(6) Uani 1 1 d . . . . .
C7 C 0.57969(13) 0.5428(2) 0.82918(12) 0.0175(5) Uani 1 1 d . . . . .
C8 C 0.61981(13) 0.4542(2) 0.80531(12) 0.0177(5) Uani 1 1 d . . . . .
C9 C 0.59629(13) 0.4367(3) 0.74541(12) 0.0193(6) Uani 1 1 d . . . . .
C10 C 0.40010(14) 0.7955(3) 0.73334(12) 0.0226(6) Uani 1 1 d . . . . .
C11 C 0.37245(14) 0.7889(3) 0.67559(13) 0.0238(6) Uani 1 1 d . . . . .
C12 C 0.40691(13) 0.6951(3) 0.64617(12) 0.0202(6) Uani 1 1 d . . . . .
C13 C 0.58090(13) 0.5885(2) 0.88926(12) 0.0179(5) Uani 1 1 d . . . . .
C14 C 0.64078(14) 0.6176(3) 0.92127(13) 0.0221(6) Uani 1 1 d . . . . .
H14 H 0.681444 0.608461 0.903677 0.027 Uiso 1 1 calc R U . . .
C15 C 0.64119(16) 0.6596(3) 0.97830(13) 0.0274(7) Uani 1 1 d . . . . .
H15 H 0.681961 0.681123 0.999238 0.033 Uiso 1 1 calc R U . . .
C16 C 0.58225(16) 0.6702(3) 1.00497(13) 0.0278(7) Uani 1 1 d . . . . .
H16 H 0.582780 0.697919 1.044257 0.033 Uiso 1 1 calc R U . . .
C17 C 0.52243(15) 0.6403(3) 0.97420(13) 0.0241(6) Uani 1 1 d . . . . .
H17 H 0.482129 0.646459 0.992598 0.029 Uiso 1 1 calc R U . . .
C18 C 0.52165(14) 0.6012(2) 0.91634(12) 0.0196(6) Uani 1 1 d . . . . .
H18 H 0.480595 0.582989 0.895090 0.024 Uiso 1 1 calc R U . . .
C19 C 0.38014(15) 0.8718(3) 0.78190(14) 0.0284(7) Uani 1 1 d . . . . .
C20 C 0.38056(16) 0.8200(4) 0.83852(14) 0.0364(8) Uani 1 1 d . . . . .
H20 H 0.393780 0.735519 0.845193 0.044 Uiso 1 1 calc R U . . .
C21 C 0.36164(18) 0.8929(4) 0.88429(16) 0.0453(9) Uani 1 1 d . . . . .
H21 H 0.362415 0.857991 0.922346 0.054 Uiso 1 1 calc R U . . .
C22 C 0.34161(18) 1.0160(4) 0.87523(17) 0.0495(10) Uani 1 1 d . . . . .
H22 H 0.328274 1.064667 0.906842 0.059 Uiso 1 1 calc R U . . .
C23 C 0.34110(18) 1.0671(4) 0.82060(17) 0.0471(10) Uani 1 1 d . . . . .
H23 H 0.327355 1.151486 0.814425 0.057 Uiso 1 1 calc R U . . .
C24 C 0.36062(16) 0.9963(3) 0.77395(15) 0.0353(8) Uani 1 1 d . . . . .
H24 H 0.360611 1.033215 0.736368 0.042 Uiso 1 1 calc R U . . .
C25 C 0.39269(14) 0.6513(3) 0.58538(12) 0.0218(6) Uani 1 1 d . . . . .
C26 C 0.44157(15) 0.6474(3) 0.54581(12) 0.0243(6) Uani 1 1 d . . . . .
H26 H 0.485737 0.671250 0.557971 0.029 Uiso 1 1 calc R U . . .
C27 C 0.42587(16) 0.6088(3) 0.48883(13) 0.0289(7) Uani 1 1 d . . . . .
H27 H 0.459354 0.606280 0.462127 0.035 Uiso 1 1 calc R U . . .
C28 C 0.36194(17) 0.5739(3) 0.47071(14) 0.0337(7) Uani 1 1 d . . . . .
H28 H 0.351279 0.547838 0.431597 0.040 Uiso 1 1 calc R U . . .
C29 C 0.31316(16) 0.5772(3) 0.51000(15) 0.0335(7) Uani 1 1 d . . . . .
H29 H 0.269142 0.552814 0.497589 0.040 Uiso 1 1 calc R U . . .
C30 C 0.32800(15) 0.6155(3) 0.56689(14) 0.0291(7) Uani 1 1 d . . . . .
H30 H 0.294294 0.617568 0.593392 0.035 Uiso 1 1 calc R U . . .
C31 C 0.62387(14) 0.3505(3) 0.70393(12) 0.0209(6) Uani 1 1 d . . . . .
C32 C 0.69249(15) 0.3476(3) 0.70033(13) 0.0270(6) Uani 1 1 d . . . . .
H32 H 0.720133 0.404461 0.722782 0.032 Uiso 1 1 calc R U . . .
C33 C 0.72025(16) 0.2623(3) 0.66418(14) 0.0355(8) Uani 1 1 d . . . . .
H33 H 0.766945 0.260788 0.662032 0.043 Uiso 1 1 calc R U . . .
C34 C 0.68089(17) 0.1793(3) 0.63125(15) 0.0360(8) Uani 1 1 d . . . . .
H34 H 0.700376 0.120137 0.606900 0.043 Uiso 1 1 calc R U . . .
C35 C 0.61273(16) 0.1825(3) 0.63382(14) 0.0321(7) Uani 1 1 d . . . . .
H35 H 0.585341 0.126695 0.610538 0.038 Uiso 1 1 calc R U . . .
C36 C 0.58442(15) 0.2670(3) 0.67025(13) 0.0249(6) Uani 1 1 d . . . . .
H36 H 0.537698 0.267923 0.672244 0.030 Uiso 1 1 calc R U . . .
C48 C 0.5626(3) 0.0006(4) 0.8268(2) 0.0639(13) Uani 1 1 d . . . . .
H48 H 0.541189 -0.060973 0.790600 0.077 Uiso 1 1 calc R U . . .
C50 C 0.55076(19) 0.1012(3) 0.94050(16) 0.0387(8) Uani 1 1 d . . . . .
H50 H 0.520840 0.107897 0.979333 0.046 Uiso 1 1 calc R U . . .
C60 C 0.37177(16) 1.2372(3) 0.58174(14) 0.0326(7) Uani 1 1 d . . . . .
H60 H 0.387098 1.329045 0.602060 0.039 Uiso 1 1 calc R U . . .
C62 C 0.3066(2) 1.1201(3) 0.49212(17) 0.0453(9) Uani 1 1 d . . . . .
H62 H 0.276313 1.126139 0.449297 0.054 Uiso 1 1 calc R U . . .
B1 B 0.50406(17) 0.5365(3) 0.67238(15) 0.0252(7) Uani 1 1 d . . . . .
B40 B 0.63450(16) 0.2227(3) 0.86160(14) 0.0206(6) Uani 1 1 d . . . . .
B41 B 0.56283(19) 0.1659(4) 0.82016(16) 0.0307(8) Uani 1 1 d . . . . .
H41 H 0.540917 0.215053 0.780155 0.037 Uiso 1 1 calc R U . . .
B42 B 0.6375(2) 0.0807(4) 0.8211(2) 0.0434(10) Uani 1 1 d . . . . .
H42 H 0.666216 0.071624 0.781647 0.052 Uiso 1 1 calc R U . . .
B43 B 0.6772(2) 0.0920(4) 0.8932(2) 0.0435(10) Uani 1 1 d . . . . .
H43 H 0.732535 0.090405 0.900988 0.052 Uiso 1 1 calc R U . . .
B44 B 0.62663(19) 0.1833(4) 0.93671(16) 0.0314(8) Uani 1 1 d . . . . .
H44 H 0.647891 0.243989 0.973276 0.038 Uiso 1 1 calc R U . . .
B45 B 0.55613(16) 0.2277(3) 0.89096(15) 0.0232(7) Uani 1 1 d . . . . .
H45 H 0.529634 0.318154 0.897319 0.028 Uiso 1 1 calc R U . . .
B46 B 0.6253(2) 0.0178(4) 0.9422(2) 0.0459(11) Uani 1 1 d . . . . .
H46 H 0.646416 -0.032235 0.982255 0.055 Uiso 1 1 calc R U . . .
B47 B 0.6288(2) -0.0338(3) 0.8724(2) 0.0449(11) Uani 1 1 d . . . . .
H47 H 0.654302 -0.125354 0.866084 0.054 Uiso 1 1 calc R U . . .
B49 B 0.51876(17) 0.0905(3) 0.86998(14) 0.0227(7) Uani 1 1 d . . . . .
H49 H 0.463464 0.090002 0.861709 0.027 Uiso 1 1 calc R U . . .
B51 B 0.5547(2) -0.0392(3) 0.90062(19) 0.0386(9) Uani 1 1 d . . . . .
H51 H 0.528199 -0.126240 0.912976 0.046 Uiso 1 1 calc R U . . .
B53 B 0.33140(16) 0.9932(3) 0.59933(15) 0.0247(7) Uani 1 1 d . . . . .
B54 B 0.40541(19) 0.9913(4) 0.56239(17) 0.0328(8) Uani 1 1 d . . . . .
H54 H 0.441705 0.912120 0.567683 0.039 Uiso 1 1 calc R U . . .
B55 B 0.39577(18) 1.1035(4) 0.61827(16) 0.0310(8) Uani 1 1 d . . . . .
H55 H 0.425809 1.100628 0.661298 0.037 Uiso 1 1 calc R U . . .
B56 B 0.31220(19) 1.1532(4) 0.61282(17) 0.0327(8) Uani 1 1 d . . . . .
H56 H 0.287131 1.182696 0.652335 0.039 Uiso 1 1 calc R U . . .
B57 B 0.26971(19) 1.0733(4) 0.55404(18) 0.0355(9) Uani 1 1 d . . . . .
H57 H 0.215959 1.048176 0.553995 0.043 Uiso 1 1 calc R U . . .
B58 B 0.3269(2) 0.9744(4) 0.52252(16) 0.0355(9) Uani 1 1 d . . . . .
H58 H 0.311231 0.884083 0.500858 0.043 Uiso 1 1 calc R U . . .
B59 B 0.43111(19) 1.1481(4) 0.55354(17) 0.0326(8) Uani 1 1 d . . . . .
H59 H 0.484800 1.173764 0.553682 0.039 Uiso 1 1 calc R U . . .
B61 B 0.2962(2) 1.2298(4) 0.54507(19) 0.0381(9) Uani 1 1 d . . . . .
H61 H 0.260486 1.309830 0.539530 0.046 Uiso 1 1 calc R U . . .
B63 B 0.3876(2) 1.0714(3) 0.49740(17) 0.0334(8) Uani 1 1 d . . . . .
H63 H 0.413168 1.043700 0.457886 0.040 Uiso 1 1 calc R U . . .
B64 B 0.3700(2) 1.2265(4) 0.50796(17) 0.0340(8) Uani 1 1 d . . . . .
H64 H 0.383077 1.302995 0.477568 0.041 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Cl2S C1S Cl3S 112.6(3) . . ?
Cl2S C1S H1SA 109.1 . . ?
Cl2S C1S H1SB 109.1 . . ?
Cl3S C1S H1SA 109.1 . . ?
Cl3S C1S H1SB 109.1 . . ?
H1SA C1S H1SB 107.8 . . ?
C8 S39 B40 100.84(13) . . ?
C11 S52 B53 105.09(14) . . ?
C3 N2 B1 123.1(2) . . ?
C9 N2 C3 107.7(2) . . ?
C9 N2 B1 128.7(2) . . ?
C3 N4 C5 119.7(2) . . ?
C5 N6 B1 123.7(2) . . ?
C12 N6 C5 107.6(2) . . ?
C12 N6 B1 128.5(2) . . ?
N2 C3 C7 109.3(2) . . ?
N4 C3 N2 124.5(2) . . ?
N4 C3 C7 126.1(2) . . ?
N4 C5 N6 123.8(2) . . ?
N4 C5 C10 126.4(3) . . ?
N6 C5 C10 109.7(2) . . ?
C3 C7 C13 124.7(2) . . ?
C8 C7 C3 105.9(2) . . ?
C8 C7 C13 129.3(2) . . ?
C7 C8 S39 127.0(2) . . ?
C7 C8 C9 108.0(2) . . ?
C9 C8 S39 124.7(2) . . ?
N2 C9 C8 109.1(2) . . ?
N2 C9 C31 124.7(2) . . ?
C8 C9 C31 126.3(2) . . ?
C5 C10 C19 125.2(3) . . ?
C11 C10 C5 105.1(2) . . ?
C11 C10 C19 129.5(3) . . ?
C10 C11 S52 126.2(2) . . ?
C10 C11 C12 108.2(2) . . ?
C12 C11 S52 125.1(2) . . ?
N6 C12 C11 109.4(2) . . ?
N6 C12 C25 123.4(2) . . ?
C11 C12 C25 127.3(2) . . ?
C14 C13 C7 121.3(2) . . ?
C18 C13 C7 120.1(2) . . ?
C18 C13 C14 118.7(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(3) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.5(3) . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C10 120.1(3) . . ?
C24 C19 C10 121.5(3) . . ?
C24 C19 C20 118.3(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.9(4) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.5(4) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 120.7(3) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C12 122.0(3) . . ?
C26 C25 C30 119.2(3) . . ?
C30 C25 C12 118.8(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(3) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.6 . . ?
C25 C30 H30 120.1 . . ?
C29 C30 C25 119.9(3) . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C9 118.9(3) . . ?
C36 C31 C9 122.2(3) . . ?
C36 C31 C32 118.8(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.7(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.5(3) . . ?
C35 C36 H36 119.8 . . ?
B41 C48 H48 121.7 . . ?
B42 C48 H48 121.1 . . ?
B42 C48 B41 60.0(2) . . ?
B42 C48 B51 109.4(3) . . ?
B47 C48 H48 125.4 . . ?
B47 C48 B41 105.3(3) . . ?
B47 C48 B42 60.0(3) . . ?
B47 C48 B49 100.8(3) . . ?
B47 C48 B51 58.4(3) . . ?
B49 C48 H48 125.6 . . ?
B49 C48 B41 59.2(2) . . ?
B49 C48 B42 105.3(3) . . ?
B49 C48 B51 58.6(2) . . ?
B51 C48 H48 120.8 . . ?
B51 C48 B41 108.8(3) . . ?
B44 C50 H50 122.1 . . ?
B45 C50 H50 121.8 . . ?
B45 C50 B44 59.74(19) . . ?
B46 C50 H50 122.3 . . ?
B46 C50 B44 60.4(2) . . ?
B46 C50 B45 107.8(3) . . ?
B46 C50 B51 60.3(3) . . ?
B49 C50 H50 125.1 . . ?
B49 C50 B44 104.6(2) . . ?
B49 C50 B45 58.51(19) . . ?
B49 C50 B46 104.5(3) . . ?
B49 C50 B51 58.4(2) . . ?
B51 C50 H50 121.2 . . ?
B51 C50 B44 108.7(3) . . ?
B51 C50 B45 107.8(3) . . ?
B55 C60 H60 117.9 . . ?
B56 C60 H60 117.9 . . ?
B56 C60 B55 62.4(2) . . ?
B59 C60 H60 117.9 . . ?
B59 C60 B55 62.5(2) . . ?
B59 C60 B56 114.2(3) . . ?
B61 C60 H60 117.3 . . ?
B61 C60 B55 114.7(3) . . ?
B61 C60 B56 62.8(2) . . ?
B61 C60 B59 115.0(3) . . ?
B61 C60 B64 63.3(2) . . ?
B64 C60 H60 117.3 . . ?
B64 C60 B55 114.7(3) . . ?
B64 C60 B56 115.1(3) . . ?
B64 C60 B59 62.7(2) . . ?
B57 C62 H62 119.8 . . ?
B57 C62 B58 61.0(2) . . ?
B58 C62 H62 120.0 . . ?
B61 C62 H62 119.7 . . ?
B61 C62 B57 61.9(2) . . ?
B61 C62 B58 111.3(3) . . ?
B61 C62 B63 109.1(3) . . ?
B61 C62 B64 62.1(2) . . ?
B63 C62 H62 122.3 . . ?
B63 C62 B57 109.0(3) . . ?
B63 C62 B58 60.4(2) . . ?
B63 C62 B64 59.7(2) . . ?
B64 C62 H62 119.5 . . ?
B64 C62 B57 112.1(3) . . ?
B64 C62 B58 110.8(3) . . ?
F37 B1 N2 111.9(3) . . ?
F37 B1 N6 108.6(2) . . ?
F38 B1 F37 110.3(3) . . ?
F38 B1 N2 108.6(2) . . ?
F38 B1 N6 112.3(3) . . ?
N6 B1 N2 105.2(2) . . ?
B41 B40 S39 124.6(2) . . ?
B41 B40 B42 59.3(2) . . ?
B41 B40 B44 107.8(2) . . ?
B42 B40 S39 121.8(2) . . ?
B42 B40 B44 108.2(3) . . ?
B43 B40 S39 119.3(2) . . ?
B43 B40 B41 107.6(3) . . ?
B43 B40 B42 60.5(3) . . ?
B43 B40 B44 59.8(2) . . ?
B43 B40 B45 106.8(2) . . ?
B44 B40 S39 120.1(2) . . ?
B45 B40 S39 124.2(2) . . ?
B45 B40 B41 59.86(19) . . ?
B45 B40 B42 107.0(2) . . ?
B45 B40 B44 59.42(19) . . ?
C48 B41 B40 107.6(3) . . ?
C48 B41 H41 122.3 . . ?
C48 B41 B45 107.0(3) . . ?
B40 B41 H41 122.2 . . ?
B42 B41 C48 59.5(3) . . ?
B42 B41 B40 60.5(2) . . ?
B42 B41 H41 122.4 . . ?
B42 B41 B45 108.0(3) . . ?
B45 B41 B40 59.91(18) . . ?
B45 B41 H41 121.7 . . ?
B49 B41 C48 57.8(2) . . ?
B49 B41 B40 104.4(2) . . ?
B49 B41 H41 125.3 . . ?
B49 B41 B42 103.9(3) . . ?
B49 B41 B45 58.49(19) . . ?
C48 B42 B40 108.1(3) . . ?
C48 B42 B41 60.5(2) . . ?
C48 B42 H42 121.6 . . ?
C48 B42 B43 107.0(3) . . ?
B40 B42 H42 122.5 . . ?
B40 B42 B43 59.3(2) . . ?
B41 B42 B40 60.2(2) . . ?
B41 B42 H42 122.3 . . ?
B41 B42 B43 107.4(3) . . ?
B43 B42 H42 122.2 . . ?
B47 B42 C48 57.8(3) . . ?
B47 B42 B40 103.8(3) . . ?
B47 B42 B41 104.0(3) . . ?
B47 B42 H42 125.6 . . ?
B47 B42 B43 58.3(3) . . ?
B40 B43 B42 60.2(2) . . ?
B40 B43 H43 121.8 . . ?
B40 B43 B44 60.9(2) . . ?
B40 B43 B46 108.5(3) . . ?
B42 B43 H43 121.1 . . ?
B44 B43 B42 108.8(3) . . ?
B44 B43 H43 122.1 . . ?
B44 B43 B46 59.7(2) . . ?
B46 B43 B42 108.1(3) . . ?
B46 B43 H43 121.6 . . ?
B47 B43 B40 104.8(3) . . ?
B47 B43 B42 58.7(3) . . ?
B47 B43 H43 125.2 . . ?
B47 B43 B44 104.3(3) . . ?
B47 B43 B46 58.4(3) . . ?
C50 B44 B40 107.8(2) . . ?
C50 B44 B43 107.1(3) . . ?
C50 B44 H44 122.1 . . ?
B40 B44 H44 121.9 . . ?
B43 B44 B40 59.3(2) . . ?
B43 B44 H44 122.4 . . ?
B45 B44 C50 60.12(19) . . ?
B45 B44 B40 59.61(18) . . ?
B45 B44 B43 106.6(3) . . ?
B45 B44 H44 122.4 . . ?
B45 B44 B46 107.0(3) . . ?
B46 B44 C50 59.0(2) . . ?
B46 B44 B40 107.8(3) . . ?
B46 B44 B43 60.4(2) . . ?
B46 B44 H44 122.0 . . ?
C50 B45 H45 121.2 . . ?
B40 B45 C50 108.9(2) . . ?
B40 B45 H45 121.8 . . ?
B41 B45 C50 108.6(2) . . ?
B41 B45 B40 60.23(19) . . ?
B41 B45 H45 120.9 . . ?
B44 B45 C50 60.1(2) . . ?
B44 B45 B40 60.97(19) . . ?
B44 B45 B41 109.3(3) . . ?
B44 B45 H45 121.7 . . ?
B49 B45 C50 58.56(19) . . ?
B49 B45 B40 104.9(2) . . ?
B49 B45 B41 58.87(19) . . ?
B49 B45 B44 104.9(2) . . ?
B49 B45 H45 125.0 . . ?
C50 B46 B43 108.0(3) . . ?
C50 B46 B44 60.6(2) . . ?
C50 B46 H46 122.3 . . ?
C50 B46 B51 60.2(2) . . ?
B43 B46 H46 121.7 . . ?
B44 B46 B43 59.9(2) . . ?
B44 B46 H46 121.8 . . ?
B47 B46 C50 104.1(3) . . ?
B47 B46 B43 58.6(3) . . ?
B47 B46 B44 104.7(3) . . ?
B47 B46 H46 125.4 . . ?
B47 B46 B51 58.0(3) . . ?
B51 B46 B43 107.6(3) . . ?
B51 B46 B44 108.8(3) . . ?
B51 B46 H46 121.4 . . ?
C48 B47 B42 62.2(3) . . ?
C48 B47 B43 114.6(3) . . ?
C48 B47 B46 115.3(3) . . ?
C48 B47 H47 117.7 . . ?
C48 B47 B51 63.6(3) . . ?
B42 B47 H47 117.4 . . ?
B43 B47 B42 63.0(3) . . ?
B43 B47 H47 117.6 . . ?
B46 B47 B42 115.5(3) . . ?
B46 B47 B43 63.1(3) . . ?
B46 B47 H47 117.2 . . ?
B51 B47 B42 115.6(3) . . ?
B51 B47 B43 115.3(3) . . ?
B51 B47 B46 62.8(3) . . ?
B51 B47 H47 117.0 . . ?
C48 B49 C50 115.0(3) . . ?
C48 B49 B41 63.0(2) . . ?
C48 B49 B45 114.5(3) . . ?
C48 B49 H49 117.6 . . ?
C48 B49 B51 63.3(3) . . ?
C50 B49 B41 115.3(2) . . ?
C50 B49 H49 117.5 . . ?
B41 B49 H49 117.1 . . ?
B45 B49 C50 62.9(2) . . ?
B45 B49 B41 62.64(19) . . ?
B45 B49 H49 117.9 . . ?
B51 B49 C50 62.6(2) . . ?
B51 B49 B41 115.8(3) . . ?
B51 B49 B45 114.9(3) . . ?
B51 B49 H49 117.2 . . ?
C48 B51 H51 121.6 . . ?
C50 B51 C48 107.8(3) . . ?
C50 B51 B46 59.5(2) . . ?
C50 B51 H51 122.1 . . ?
B46 B51 C48 107.8(3) . . ?
B46 B51 H51 122.1 . . ?
B47 B51 C48 58.0(3) . . ?
B47 B51 C50 104.4(3) . . ?
B47 B51 B46 59.2(3) . . ?
B47 B51 B49 100.2(3) . . ?
B47 B51 H51 125.8 . . ?
B49 B51 C48 58.1(2) . . ?
B49 B51 C50 59.0(2) . . ?
B49 B51 B46 104.2(3) . . ?
B49 B51 H51 125.9 . . ?
B54 B53 S52 127.0(2) . . ?
B54 B53 B55 59.9(2) . . ?
B54 B53 B56 107.3(3) . . ?
B54 B53 B57 107.7(3) . . ?
B55 B53 S52 127.2(2) . . ?
B55 B53 B56 59.4(2) . . ?
B56 B53 S52 120.1(2) . . ?
B57 B53 S52 115.8(2) . . ?
B57 B53 B55 106.9(3) . . ?
B57 B53 B56 59.3(2) . . ?
B58 B53 S52 120.3(2) . . ?
B58 B53 B54 60.1(2) . . ?
B58 B53 B55 107.3(3) . . ?
B58 B53 B56 106.7(3) . . ?
B58 B53 B57 59.5(2) . . ?
B53 B54 H54 121.8 . . ?
B53 B54 B55 60.2(2) . . ?
B53 B54 B58 59.8(2) . . ?
B55 B54 H54 122.6 . . ?
B55 B54 B58 107.2(3) . . ?
B58 B54 H54 122.0 . . ?
B59 B54 B53 108.0(3) . . ?
B59 B54 H54 122.0 . . ?
B59 B54 B55 59.7(2) . . ?
B59 B54 B58 107.2(3) . . ?
B63 B54 B53 106.3(3) . . ?
B63 B54 H54 123.8 . . ?
B63 B54 B55 105.2(3) . . ?
B63 B54 B58 59.3(2) . . ?
B63 B54 B59 58.5(2) . . ?
C60 B55 B53 104.9(2) . . ?
C60 B55 B54 104.5(3) . . ?
C60 B55 H55 124.8 . . ?
C60 B55 B56 58.7(2) . . ?
C60 B55 B59 58.6(2) . . ?
B53 B55 H55 122.2 . . ?
B54 B55 B53 59.9(2) . . ?
B54 B55 H55 122.5 . . ?
B56 B55 B53 60.3(2) . . ?
B56 B55 B54 108.1(3) . . ?
B56 B55 H55 121.4 . . ?
B59 B55 B53 108.0(3) . . ?
B59 B55 B54 59.9(2) . . ?
B59 B55 H55 121.6 . . ?
B59 B55 B56 107.9(3) . . ?
C60 B56 B53 105.1(2) . . ?
C60 B56 B55 58.9(2) . . ?
C60 B56 H56 125.0 . . ?
C60 B56 B57 104.6(3) . . ?
C60 B56 B61 58.2(2) . . ?
B53 B56 H56 121.9 . . ?
B55 B56 B53 60.3(2) . . ?
B55 B56 H56 121.3 . . ?
B57 B56 B53 60.2(2) . . ?
B57 B56 B55 108.4(3) . . ?
B57 B56 H56 122.2 . . ?
B57 B56 B61 60.3(2) . . ?
B61 B56 B53 108.5(3) . . ?
B61 B56 B55 108.0(3) . . ?
B61 B56 H56 121.5 . . ?
C62 B57 B53 106.9(3) . . ?
C62 B57 B56 105.9(3) . . ?
C62 B57 H57 123.3 . . ?
C62 B57 B58 59.7(2) . . ?
C62 B57 B61 58.6(2) . . ?
B53 B57 H57 121.4 . . ?
B56 B57 B53 60.5(2) . . ?
B56 B57 H57 122.1 . . ?
B56 B57 B58 108.0(3) . . ?
B56 B57 B61 60.0(2) . . ?
B58 B57 B53 60.0(2) . . ?
B58 B57 H57 121.6 . . ?
B58 B57 B61 107.6(3) . . ?
B61 B57 B53 108.4(3) . . ?
B61 B57 H57 121.9 . . ?
C62 B58 B53 106.9(3) . . ?
C62 B58 B54 106.8(3) . . ?
C62 B58 B57 59.2(2) . . ?
C62 B58 H58 122.8 . . ?
B53 B58 B54 60.1(2) . . ?
B53 B58 H58 122.1 . . ?
B54 B58 H58 121.8 . . ?
B57 B58 B53 60.4(2) . . ?
B57 B58 B54 108.4(3) . . ?
B57 B58 H58 121.7 . . ?
B63 B58 C62 59.0(2) . . ?
B63 B58 B53 106.3(3) . . ?
B63 B58 B54 59.1(2) . . ?
B63 B58 B57 106.5(3) . . ?
B63 B58 H58 123.2 . . ?
C60 B59 B54 105.2(3) . . ?
C60 B59 B55 59.0(2) . . ?
C60 B59 H59 125.2 . . ?
C60 B59 B63 102.6(3) . . ?
C60 B59 B64 58.6(2) . . ?
B54 B59 H59 121.7 . . ?
B55 B59 B54 60.4(2) . . ?
B55 B59 H59 121.4 . . ?
B55 B59 B64 108.4(3) . . ?
B63 B59 B54 59.7(2) . . ?
B63 B59 B55 106.7(3) . . ?
B63 B59 H59 124.0 . . ?
B63 B59 B64 59.0(2) . . ?
B64 B59 B54 108.6(3) . . ?
B64 B59 H59 121.3 . . ?
C60 B61 C62 103.3(3) . . ?
C60 B61 B56 59.0(2) . . ?
C60 B61 B57 104.8(3) . . ?
C60 B61 H61 124.9 . . ?
C60 B61 B64 58.6(2) . . ?
C62 B61 B56 106.6(3) . . ?
C62 B61 B57 59.6(2) . . ?
C62 B61 H61 123.7 . . ?
C62 B61 B64 59.4(2) . . ?
B56 B61 B57 59.8(2) . . ?
B56 B61 H61 121.7 . . ?
B56 B61 B64 108.2(3) . . ?
B57 B61 H61 122.2 . . ?
B57 B61 B64 108.1(3) . . ?
B64 B61 H61 121.3 . . ?
C62 B63 B54 110.1(3) . . ?
C62 B63 B58 60.5(2) . . ?
C62 B63 H63 121.5 . . ?
B54 B63 B58 61.6(2) . . ?
B54 B63 H63 119.4 . . ?
B58 B63 H63 119.7 . . ?
B59 B63 C62 109.9(3) . . ?
B59 B63 B54 61.8(2) . . ?
B59 B63 B58 111.6(3) . . ?
B59 B63 H63 119.7 . . ?
B59 B63 B64 62.1(2) . . ?
B64 B63 C62 60.6(2) . . ?
B64 B63 B54 112.7(3) . . ?
B64 B63 B58 111.6(3) . . ?
B64 B63 H63 119.0 . . ?
C60 B64 C62 102.2(3) . . ?
C60 B64 B59 58.7(2) . . ?
C60 B64 B61 58.1(2) . . ?
C60 B64 B63 102.6(3) . . ?
C60 B64 H64 126.0 . . ?
C62 B64 B59 106.6(3) . . ?
C62 B64 B61 58.5(2) . . ?
C62 B64 H64 123.7 . . ?
B59 B64 B61 107.4(3) . . ?
B59 B64 H64 121.8 . . ?
B61 B64 H64 122.3 . . ?
B63 B64 C62 59.7(2) . . ?
B63 B64 B59 58.9(2) . . ?
B63 B64 B61 106.2(3) . . ?
B63 B64 H64 123.6 . . ?
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
Cl2S C1S 1.724(4) . ?
Cl3S C1S 1.749(6) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
S39 C8 1.758(3) . ?
S39 B40 1.867(3) . ?
S52 C11 1.763(3) . ?
S52 B53 1.864(4) . ?
F37 B1 1.380(4) . ?
F38 B1 1.380(4) . ?
N2 C3 1.396(3) . ?
N2 C9 1.357(3) . ?
N2 B1 1.564(4) . ?
N4 C3 1.316(4) . ?
N4 C5 1.326(4) . ?
N6 C5 1.394(4) . ?
N6 C12 1.357(4) . ?
N6 B1 1.559(4) . ?
C3 C7 1.431(4) . ?
C5 C10 1.431(4) . ?
C7 C8 1.388(4) . ?
C7 C13 1.463(4) . ?
C8 C9 1.433(4) . ?
C9 C31 1.467(4) . ?
C10 C11 1.402(4) . ?
C10 C19 1.465(4) . ?
C11 C12 1.422(4) . ?
C12 C25 1.480(4) . ?
C13 C14 1.402(4) . ?
C13 C18 1.400(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.414(5) . ?
C19 C24 1.394(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.369(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(4) . ?
C25 C30 1.397(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.398(4) . ?
C31 C36 1.391(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(4) . ?
C36 H36 0.9500 . ?
C48 H48 1.1200 . ?
C48 B41 1.771(6) . ?
C48 B42 1.754(6) . ?
C48 B47 1.676(7) . ?
C48 B49 1.683(6) . ?
C48 B51 1.770(6) . ?
C50 H50 1.1200 . ?
C50 B44 1.776(5) . ?
C50 B45 1.776(5) . ?
C50 B46 1.749(6) . ?
C50 B49 1.702(5) . ?
C50 B51 1.762(5) . ?
C60 H60 1.1200 . ?
C60 B55 1.707(5) . ?
C60 B56 1.704(5) . ?
C60 B59 1.700(5) . ?
C60 B61 1.688(5) . ?
C60 B64 1.698(5) . ?
C62 H62 1.1200 . ?
C62 B57 1.733(6) . ?
C62 B58 1.741(5) . ?
C62 B61 1.715(6) . ?
C62 B63 1.714(6) . ?
C62 B64 1.730(5) . ?
B40 B41 1.778(5) . ?
B40 B42 1.783(5) . ?
B40 B43 1.768(5) . ?
B40 B44 1.797(5) . ?
B40 B45 1.772(4) . ?
B41 H41 1.1200 . ?
B41 B42 1.762(6) . ?
B41 B45 1.772(5) . ?
B41 B49 1.708(5) . ?
B42 H42 1.1200 . ?
B42 B43 1.789(7) . ?
B42 B47 1.717(6) . ?
B43 H43 1.1200 . ?
B43 B44 1.777(6) . ?
B43 B46 1.785(6) . ?
B43 B47 1.708(6) . ?
B44 H44 1.1200 . ?
B44 B45 1.769(5) . ?
B44 B46 1.772(6) . ?
B45 H45 1.1200 . ?
B45 B49 1.701(4) . ?
B46 H46 1.1200 . ?
B46 B47 1.705(7) . ?
B46 B51 1.764(6) . ?
B47 H47 1.1200 . ?
B47 B51 1.682(6) . ?
B49 H49 1.1200 . ?
B49 B51 1.692(5) . ?
B51 H51 1.1200 . ?
B53 B54 1.779(5) . ?
B53 B55 1.784(5) . ?
B53 B56 1.784(5) . ?
B53 B57 1.780(5) . ?
B53 B58 1.773(5) . ?
B54 H54 1.1200 . ?
B54 B55 1.779(5) . ?
B54 B58 1.779(6) . ?
B54 B59 1.770(5) . ?
B54 B63 1.735(5) . ?
B55 H55 1.1200 . ?
B55 B56 1.767(5) . ?
B55 B59 1.767(5) . ?
B56 H56 1.1200 . ?
B56 B57 1.764(5) . ?
B56 B61 1.767(6) . ?
B57 H57 1.1200 . ?
B57 B58 1.764(6) . ?
B57 B61 1.773(5) . ?
B58 H58 1.1200 . ?
B58 B63 1.740(5) . ?
B59 H59 1.1200 . ?
B59 B63 1.712(5) . ?
B59 B64 1.768(5) . ?
B61 H61 1.1200 . ?
B61 B64 1.776(6) . ?
B63 H63 1.1200 . ?
B63 B64 1.715(5) . ?
B64 H64 1.1200 . ?
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
S39 C8 C9 N2 173.08(19) . . . . ?
S39 C8 C9 C31 -6.0(4) . . . . ?
S39 B40 B41 C48 147.3(2) . . . . ?
S39 B40 B41 B42 109.5(3) . . . . ?
S39 B40 B41 B45 -112.9(3) . . . . ?
S39 B40 B41 B49 -152.4(2) . . . . ?
S39 B40 B42 C48 -152.5(3) . . . . ?
S39 B40 B42 B41 -114.1(3) . . . . ?
S39 B40 B42 B43 108.1(3) . . . . ?
S39 B40 B42 B47 147.4(3) . . . . ?
S39 B40 B43 B42 -112.1(3) . . . . ?
S39 B40 B43 B44 109.8(3) . . . . ?
S39 B40 B43 B46 147.2(3) . . . . ?
S39 B40 B43 B47 -151.8(2) . . . . ?
S39 B40 B44 C50 151.8(2) . . . . ?
S39 B40 B44 B43 -108.5(3) . . . . ?
S39 B40 B44 B45 114.3(2) . . . . ?
S39 B40 B44 B46 -145.9(2) . . . . ?
S39 B40 B45 C50 -145.3(2) . . . . ?
S39 B40 B45 B41 113.5(3) . . . . ?
S39 B40 B45 B44 -107.7(3) . . . . ?
S39 B40 B45 B49 153.3(2) . . . . ?
S52 C11 C12 N6 -173.8(2) . . . . ?
S52 C11 C12 C25 4.4(4) . . . . ?
S52 B53 B54 B55 -116.0(3) . . . . ?
S52 B53 B54 B58 107.2(3) . . . . ?
S52 B53 B54 B59 -153.0(2) . . . . ?
S52 B53 B54 B63 145.5(2) . . . . ?
S52 B53 B55 C60 -146.0(2) . . . . ?
S52 B53 B55 B54 115.7(3) . . . . ?
S52 B53 B55 B56 -106.4(3) . . . . ?
S52 B53 B55 B59 152.8(2) . . . . ?
S52 B53 B56 C60 157.6(2) . . . . ?
S52 B53 B56 B55 117.9(3) . . . . ?
S52 B53 B56 B57 -104.0(3) . . . . ?
S52 B53 B56 B61 -141.4(2) . . . . ?
S52 B53 B57 C62 -149.8(2) . . . . ?
S52 B53 B57 B56 111.1(3) . . . . ?
S52 B53 B57 B58 -111.5(3) . . . . ?
S52 B53 B57 B61 148.4(3) . . . . ?
S52 B53 B58 C62 142.1(2) . . . . ?
S52 B53 B58 B54 -117.9(3) . . . . ?
S52 B53 B58 B57 104.0(3) . . . . ?
S52 B53 B58 B63 -156.1(2) . . . . ?
N2 C3 C7 C8 2.8(3) . . . . ?
N2 C3 C7 C13 -175.4(2) . . . . ?
N2 C9 C31 C32 134.2(3) . . . . ?
N2 C9 C31 C36 -49.2(4) . . . . ?
N4 C3 C7 C8 -172.7(3) . . . . ?
N4 C3 C7 C13 9.1(4) . . . . ?
N4 C5 C10 C11 -177.1(3) . . . . ?
N4 C5 C10 C19 -0.4(5) . . . . ?
N6 C5 C10 C11 1.3(3) . . . . ?
N6 C5 C10 C19 177.9(3) . . . . ?
N6 C12 C25 C26 -54.7(4) . . . . ?
N6 C12 C25 C30 126.7(3) . . . . ?
C3 N2 C9 C8 2.0(3) . . . . ?
C3 N2 C9 C31 -178.9(2) . . . . ?
C3 N2 B1 F37 -118.6(3) . . . . ?
C3 N2 B1 F38 119.5(3) . . . . ?
C3 N2 B1 N6 -0.9(4) . . . . ?
C3 N4 C5 N6 -2.1(4) . . . . ?
C3 N4 C5 C10 176.0(3) . . . . ?
C3 C7 C8 S39 -174.7(2) . . . . ?
C3 C7 C8 C9 -1.5(3) . . . . ?
C3 C7 C13 C14 -138.6(3) . . . . ?
C3 C7 C13 C18 42.9(4) . . . . ?
C5 N4 C3 N2 1.2(4) . . . . ?
C5 N4 C3 C7 176.0(3) . . . . ?
C5 N6 C12 C11 2.2(3) . . . . ?
C5 N6 C12 C25 -176.1(2) . . . . ?
C5 N6 B1 F37 119.9(3) . . . . ?
C5 N6 B1 F38 -117.9(3) . . . . ?
C5 N6 B1 N2 0.0(4) . . . . ?
C5 C10 C11 S52 172.4(2) . . . . ?
C5 C10 C11 C12 0.1(3) . . . . ?
C5 C10 C19 C20 -36.4(5) . . . . ?
C5 C10 C19 C24 143.3(3) . . . . ?
C7 C8 C9 N2 -0.3(3) . . . . ?
C7 C8 C9 C31 -179.3(3) . . . . ?
C7 C13 C14 C15 -179.3(3) . . . . ?
C7 C13 C18 C17 177.7(2) . . . . ?
C8 S39 B40 B41 28.9(3) . . . . ?
C8 S39 B40 B42 101.3(3) . . . . ?
C8 S39 B40 B43 172.9(3) . . . . ?
C8 S39 B40 B44 -117.1(2) . . . . ?
C8 S39 B40 B45 -45.5(3) . . . . ?
C8 C7 C13 C14 43.6(4) . . . . ?
C8 C7 C13 C18 -134.9(3) . . . . ?
C8 C9 C31 C32 -46.9(4) . . . . ?
C8 C9 C31 C36 129.7(3) . . . . ?
C9 N2 C3 N4 172.6(3) . . . . ?
C9 N2 C3 C7 -3.0(3) . . . . ?
C9 N2 B1 F37 70.9(4) . . . . ?
C9 N2 B1 F38 -51.0(4) . . . . ?
C9 N2 B1 N6 -171.3(2) . . . . ?
C9 C31 C32 C33 176.2(3) . . . . ?
C9 C31 C36 C35 -176.6(3) . . . . ?
C10 C11 C12 N6 -1.4(3) . . . . ?
C10 C11 C12 C25 176.7(3) . . . . ?
C10 C19 C20 C21 180.0(3) . . . . ?
C10 C19 C24 C23 179.3(3) . . . . ?
C11 S52 B53 B54 28.0(3) . . . . ?
C11 S52 B53 B55 -49.4(3) . . . . ?
C11 S52 B53 B56 -122.0(2) . . . . ?
C11 S52 B53 B57 170.0(2) . . . . ?
C11 S52 B53 B58 101.7(3) . . . . ?
C11 C10 C19 C20 139.4(3) . . . . ?
C11 C10 C19 C24 -40.9(5) . . . . ?
C11 C12 C25 C26 127.3(3) . . . . ?
C11 C12 C25 C30 -51.2(4) . . . . ?
C12 N6 C5 N4 176.2(3) . . . . ?
C12 N6 C5 C10 -2.2(3) . . . . ?
C12 N6 B1 F37 -53.6(4) . . . . ?
C12 N6 B1 F38 68.6(4) . . . . ?
C12 N6 B1 N2 -173.6(2) . . . . ?
C12 C25 C26 C27 -178.4(3) . . . . ?
C12 C25 C30 C29 178.5(3) . . . . ?
C13 C7 C8 S39 3.4(4) . . . . ?
C13 C7 C8 C9 176.6(3) . . . . ?
C13 C14 C15 C16 1.7(4) . . . . ?
C14 C13 C18 C17 -0.9(4) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
C15 C16 C17 C18 -0.8(4) . . . . ?
C16 C17 C18 C13 1.7(4) . . . . ?
C18 C13 C14 C15 -0.8(4) . . . . ?
C19 C10 C11 S52 -4.1(5) . . . . ?
C19 C10 C11 C12 -176.4(3) . . . . ?
C19 C20 C21 C22 0.6(6) . . . . ?
C20 C19 C24 C23 -0.9(5) . . . . ?
C20 C21 C22 C23 -0.7(6) . . . . ?
C21 C22 C23 C24 0.0(6) . . . . ?
C22 C23 C24 C19 0.8(6) . . . . ?
C24 C19 C20 C21 0.2(5) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
C26 C25 C30 C29 -0.1(4) . . . . ?
C26 C27 C28 C29 -0.3(5) . . . . ?
C27 C28 C29 C30 0.3(5) . . . . ?
C28 C29 C30 C25 -0.1(5) . . . . ?
C30 C25 C26 C27 0.2(4) . . . . ?
C31 C32 C33 C34 0.1(5) . . . . ?
C32 C31 C36 C35 0.0(4) . . . . ?
C32 C33 C34 C35 0.8(5) . . . . ?
C33 C34 C35 C36 -1.4(5) . . . . ?
C34 C35 C36 C31 0.9(5) . . . . ?
C36 C31 C32 C33 -0.5(4) . . . . ?
C48 B41 B42 B40 -137.4(3) . . . . ?
C48 B41 B42 B43 -100.0(3) . . . . ?
C48 B41 B42 B47 -39.4(3) . . . . ?
C48 B41 B45 C50 -0.7(4) . . . . ?
C48 B41 B45 B40 100.8(3) . . . . ?
C48 B41 B45 B44 63.3(3) . . . . ?
C48 B41 B45 B49 -32.9(3) . . . . ?
C48 B41 B49 C50 106.4(3) . . . . ?
C48 B41 B49 B45 142.1(3) . . . . ?
C48 B41 B49 B51 36.1(3) . . . . ?
C48 B42 B43 B40 -101.4(3) . . . . ?
C48 B42 B43 B44 -63.3(4) . . . . ?
C48 B42 B43 B46 0.0(4) . . . . ?
C48 B42 B43 B47 32.4(3) . . . . ?
C48 B42 B47 B43 -142.7(3) . . . . ?
C48 B42 B47 B46 -106.5(4) . . . . ?
C48 B42 B47 B51 -36.0(3) . . . . ?
C48 B47 B51 C50 -102.2(3) . . . . ?
C48 B47 B51 B46 -142.4(3) . . . . ?
C48 B47 B51 B49 -41.8(3) . . . . ?
C48 B49 B51 C50 142.5(3) . . . . ?
C48 B49 B51 B46 102.4(3) . . . . ?
C48 B49 B51 B47 41.8(3) . . . . ?
C50 B44 B45 B40 -138.1(3) . . . . ?
C50 B44 B45 B41 -100.9(3) . . . . ?
C50 B44 B45 B49 -39.1(2) . . . . ?
C50 B44 B46 B43 137.4(3) . . . . ?
C50 B44 B46 B47 98.1(3) . . . . ?
C50 B44 B46 B51 37.4(3) . . . . ?
C50 B45 B49 C48 -106.7(3) . . . . ?
C50 B45 B49 B41 -143.7(3) . . . . ?
C50 B45 B49 B51 -36.2(3) . . . . ?
C50 B46 B47 C48 -3.3(4) . . . . ?
C50 B46 B47 B42 66.5(4) . . . . ?
C50 B46 B47 B43 102.7(3) . . . . ?
C50 B46 B47 B51 -40.5(3) . . . . ?
C50 B46 B51 C48 100.6(3) . . . . ?
C50 B46 B51 B47 133.5(3) . . . . ?
C50 B46 B51 B49 39.9(2) . . . . ?
C50 B49 B51 C48 -142.5(3) . . . . ?
C50 B49 B51 B46 -40.2(3) . . . . ?
C50 B49 B51 B47 -100.8(3) . . . . ?
C60 B55 B56 B53 133.9(3) . . . . ?
C60 B55 B56 B57 96.3(3) . . . . ?
C60 B55 B56 B61 32.5(2) . . . . ?
C60 B55 B59 B54 -134.0(3) . . . . ?
C60 B55 B59 B63 -94.9(3) . . . . ?
C60 B55 B59 B64 -32.7(2) . . . . ?
C60 B56 B57 C62 -1.5(3) . . . . ?
C60 B56 B57 B53 99.2(3) . . . . ?
C60 B56 B57 B58 61.2(3) . . . . ?
C60 B56 B57 B61 -39.1(2) . . . . ?
C60 B56 B61 C62 95.8(3) . . . . ?
C60 B56 B61 B57 134.0(3) . . . . ?
C60 B56 B61 B64 33.2(2) . . . . ?
C60 B59 B63 C62 2.3(3) . . . . ?
C60 B59 B63 B54 -100.4(3) . . . . ?
C60 B59 B63 B58 -63.0(3) . . . . ?
C60 B59 B63 B64 40.8(2) . . . . ?
C60 B59 B64 C62 -94.4(3) . . . . ?
C60 B59 B64 B61 -32.9(2) . . . . ?
C60 B59 B64 B63 -131.7(3) . . . . ?
C60 B61 B64 C62 132.3(3) . . . . ?
C60 B61 B64 B59 33.2(2) . . . . ?
C60 B61 B64 B63 94.9(3) . . . . ?
C62 B57 B58 B53 136.6(3) . . . . ?
C62 B57 B58 B54 99.0(3) . . . . ?
C62 B57 B58 B63 36.8(3) . . . . ?
C62 B57 B61 C60 -96.9(3) . . . . ?
C62 B57 B61 B56 -136.5(3) . . . . ?
C62 B57 B61 B64 -35.6(3) . . . . ?
C62 B58 B63 B54 138.9(3) . . . . ?
C62 B58 B63 B59 101.3(3) . . . . ?
C62 B58 B63 B64 33.9(3) . . . . ?
C62 B61 B64 C60 -132.3(3) . . . . ?
C62 B61 B64 B59 -99.2(3) . . . . ?
C62 B61 B64 B63 -37.4(3) . . . . ?
C62 B63 B64 C60 96.9(3) . . . . ?
C62 B63 B64 B59 137.8(3) . . . . ?
C62 B63 B64 B61 36.9(3) . . . . ?
B1 N2 C3 N4 0.4(4) . . . . ?
B1 N2 C3 C7 -175.2(2) . . . . ?
B1 N2 C9 C8 173.6(3) . . . . ?
B1 N2 C9 C31 -7.3(4) . . . . ?
B1 N6 C5 N4 1.5(4) . . . . ?
B1 N6 C5 C10 -176.9(3) . . . . ?
B1 N6 C12 C11 176.6(3) . . . . ?
B1 N6 C12 C25 -1.7(4) . . . . ?
B40 S39 C8 C7 91.1(3) . . . . ?
B40 S39 C8 C9 -81.0(2) . . . . ?
B40 B41 B42 C48 137.4(3) . . . . ?
B40 B41 B42 B43 37.3(2) . . . . ?
B40 B41 B42 B47 98.0(3) . . . . ?
B40 B41 B45 C50 -101.6(3) . . . . ?
B40 B41 B45 B44 -37.6(2) . . . . ?
B40 B41 B45 B49 -133.8(3) . . . . ?
B40 B41 B49 C48 -101.9(3) . . . . ?
B40 B41 B49 C50 4.5(4) . . . . ?
B40 B41 B49 B45 40.2(2) . . . . ?
B40 B41 B49 B51 -65.8(3) . . . . ?
B40 B42 B43 B44 38.1(2) . . . . ?
B40 B42 B43 B46 101.4(3) . . . . ?
B40 B42 B43 B47 133.8(3) . . . . ?
B40 B42 B47 C48 103.0(3) . . . . ?
B40 B42 B47 B43 -39.8(3) . . . . ?
B40 B42 B47 B46 -3.6(4) . . . . ?
B40 B42 B47 B51 67.0(4) . . . . ?
B40 B43 B44 C50 100.9(3) . . . . ?
B40 B43 B44 B45 37.7(2) . . . . ?
B40 B43 B44 B46 138.2(3) . . . . ?
B40 B43 B46 C50 0.4(4) . . . . ?
B40 B43 B46 B44 -37.9(3) . . . . ?
B40 B43 B46 B47 96.3(3) . . . . ?
B40 B43 B46 B51 64.0(4) . . . . ?
B40 B43 B47 C48 4.3(4) . . . . ?
B40 B43 B47 B42 40.4(3) . . . . ?
B40 B43 B47 B46 -102.9(3) . . . . ?
B40 B43 B47 B51 -66.8(4) . . . . ?
B40 B44 B45 C50 138.1(3) . . . . ?
B40 B44 B45 B41 37.3(2) . . . . ?
B40 B44 B45 B49 99.0(2) . . . . ?
B40 B44 B46 C50 -100.5(3) . . . . ?
B40 B44 B46 B43 37.0(3) . . . . ?
B40 B44 B46 B47 -2.3(4) . . . . ?
B40 B44 B46 B51 -63.0(4) . . . . ?
B40 B45 B49 C48 -3.5(4) . . . . ?
B40 B45 B49 C50 103.3(3) . . . . ?
B40 B45 B49 B41 -40.4(2) . . . . ?
B40 B45 B49 B51 67.1(3) . . . . ?
B41 C48 B42 B40 38.2(3) . . . . ?
B41 C48 B42 B43 100.7(3) . . . . ?
B41 C48 B42 B47 133.3(3) . . . . ?
B41 C48 B47 B42 -40.8(3) . . . . ?
B41 C48 B47 B43 -4.4(4) . . . . ?
B41 C48 B47 B46 66.0(4) . . . . ?
B41 C48 B47 B51 102.9(3) . . . . ?
B41 C48 B49 C50 -107.0(3) . . . . ?
B41 C48 B49 B45 -36.8(3) . . . . ?
B41 C48 B49 B51 -143.6(3) . . . . ?
B41 C48 B51 C50 -0.6(4) . . . . ?
B41 C48 B51 B46 -63.4(4) . . . . ?
B41 C48 B51 B47 -96.8(3) . . . . ?
B41 C48 B51 B49 32.6(3) . . . . ?
B41 B40 B42 C48 -38.3(3) . . . . ?
B41 B40 B42 B43 -137.7(3) . . . . ?
B41 B40 B42 B47 -98.5(3) . . . . ?
B41 B40 B43 B42 37.4(3) . . . . ?
B41 B40 B43 B44 -100.7(3) . . . . ?
B41 B40 B43 B46 -63.4(4) . . . . ?
B41 B40 B43 B47 -2.3(4) . . . . ?
B41 B40 B44 C50 0.7(3) . . . . ?
B41 B40 B44 B43 100.4(3) . . . . ?
B41 B40 B44 B45 -36.7(2) . . . . ?
B41 B40 B44 B46 63.0(3) . . . . ?
B41 B40 B45 C50 101.1(3) . . . . ?
B41 B40 B45 B44 138.8(3) . . . . ?
B41 B40 B45 B49 39.8(2) . . . . ?
B41 B42 B43 B40 -37.7(2) . . . . ?
B41 B42 B43 B44 0.4(4) . . . . ?
B41 B42 B43 B46 63.6(3) . . . . ?
B41 B42 B43 B47 96.0(3) . . . . ?
B41 B42 B47 C48 40.7(3) . . . . ?
B41 B42 B47 B43 -102.0(3) . . . . ?
B41 B42 B47 B46 -65.8(4) . . . . ?
B41 B42 B47 B51 4.7(4) . . . . ?
B41 B45 B49 C48 37.0(3) . . . . ?
B41 B45 B49 C50 143.7(3) . . . . ?
B41 B45 B49 B51 107.5(3) . . . . ?
B41 B49 B51 C48 -36.0(3) . . . . ?
B41 B49 B51 C50 106.5(3) . . . . ?
B41 B49 B51 B46 66.4(4) . . . . ?
B41 B49 B51 B47 5.8(4) . . . . ?
B42 C48 B41 B40 -38.2(3) . . . . ?
B42 C48 B41 B45 -101.2(3) . . . . ?
B42 C48 B41 B49 -134.4(3) . . . . ?
B42 C48 B47 B43 36.4(3) . . . . ?
B42 C48 B47 B46 106.8(3) . . . . ?
B42 C48 B47 B51 143.7(3) . . . . ?
B42 C48 B49 C50 -67.1(4) . . . . ?
B42 C48 B49 B41 39.9(3) . . . . ?
B42 C48 B49 B45 3.0(4) . . . . ?
B42 C48 B49 B51 -103.7(4) . . . . ?
B42 C48 B51 C50 63.3(4) . . . . ?
B42 C48 B51 B46 0.5(4) . . . . ?
B42 C48 B51 B47 -32.9(3) . . . . ?
B42 C48 B51 B49 96.5(3) . . . . ?
B42 B40 B41 C48 37.8(3) . . . . ?
B42 B40 B41 B45 137.5(3) . . . . ?
B42 B40 B41 B49 98.1(3) . . . . ?
B42 B40 B43 B44 -138.1(3) . . . . ?
B42 B40 B43 B46 -100.7(4) . . . . ?
B42 B40 B43 B47 -39.7(3) . . . . ?
B42 B40 B44 C50 -62.0(3) . . . . ?
B42 B40 B44 B43 37.8(3) . . . . ?
B42 B40 B44 B45 -99.4(3) . . . . ?
B42 B40 B44 B46 0.3(3) . . . . ?
B42 B40 B45 C50 63.7(3) . . . . ?
B42 B40 B45 B41 -37.4(3) . . . . ?
B42 B40 B45 B44 101.4(3) . . . . ?
B42 B40 B45 B49 2.4(3) . . . . ?
B42 B41 B45 C50 -63.4(3) . . . . ?
B42 B41 B45 B40 38.1(2) . . . . ?
B42 B41 B45 B44 0.6(3) . . . . ?
B42 B41 B45 B49 -95.6(3) . . . . ?
B42 B41 B49 C48 -39.4(3) . . . . ?
B42 B41 B49 C50 67.1(3) . . . . ?
B42 B41 B49 B45 102.7(3) . . . . ?
B42 B41 B49 B51 -3.2(4) . . . . ?
B42 B43 B44 C50 63.1(3) . . . . ?
B42 B43 B44 B40 -37.8(2) . . . . ?
B42 B43 B44 B45 0.0(4) . . . . ?
B42 B43 B44 B46 100.5(3) . . . . ?
B42 B43 B46 C50 -63.3(4) . . . . ?
B42 B43 B46 B44 -101.6(3) . . . . ?
B42 B43 B46 B47 32.5(3) . . . . ?
B42 B43 B46 B51 0.3(4) . . . . ?
B42 B43 B47 C48 -36.1(3) . . . . ?
B42 B43 B47 B46 -143.3(3) . . . . ?
B42 B43 B47 B51 -107.2(4) . . . . ?
B42 B47 B51 C48 35.5(3) . . . . ?
B42 B47 B51 C50 -66.7(4) . . . . ?
B42 B47 B51 B46 -106.9(4) . . . . ?
B42 B47 B51 B49 -6.3(4) . . . . ?
B43 B40 B41 C48 -0.2(3) . . . . ?
B43 B40 B41 B42 -37.9(3) . . . . ?
B43 B40 B41 B45 99.6(3) . . . . ?
B43 B40 B41 B49 60.2(3) . . . . ?
B43 B40 B42 C48 99.4(3) . . . . ?
B43 B40 B42 B41 137.7(3) . . . . ?
B43 B40 B42 B47 39.2(3) . . . . ?
B43 B40 B44 C50 -99.8(3) . . . . ?
B43 B40 B44 B45 -137.2(3) . . . . ?
B43 B40 B44 B46 -37.4(3) . . . . ?
B43 B40 B45 C50 0.2(3) . . . . ?
B43 B40 B45 B41 -100.9(3) . . . . ?
B43 B40 B45 B44 37.9(3) . . . . ?
B43 B40 B45 B49 -61.2(3) . . . . ?
B43 B42 B47 C48 142.7(3) . . . . ?
B43 B42 B47 B46 36.2(3) . . . . ?
B43 B42 B47 B51 106.7(4) . . . . ?
B43 B44 B45 C50 100.6(3) . . . . ?
B43 B44 B45 B40 -37.6(2) . . . . ?
B43 B44 B45 B41 -0.3(3) . . . . ?
B43 B44 B45 B49 61.4(3) . . . . ?
B43 B44 B46 C50 -137.4(3) . . . . ?
B43 B44 B46 B47 -39.3(3) . . . . ?
B43 B44 B46 B51 -100.0(3) . . . . ?
B43 B46 B47 C48 -106.0(3) . . . . ?
B43 B46 B47 B42 -36.2(3) . . . . ?
B43 B46 B47 B51 -143.2(3) . . . . ?
B43 B46 B51 C48 -0.5(4) . . . . ?
B43 B46 B51 C50 -101.1(3) . . . . ?
B43 B46 B51 B47 32.4(3) . . . . ?
B43 B46 B51 B49 -61.1(4) . . . . ?
B43 B47 B51 C48 106.2(4) . . . . ?
B43 B47 B51 C50 4.0(4) . . . . ?
B43 B47 B51 B46 -36.2(3) . . . . ?
B43 B47 B51 B49 64.4(4) . . . . ?
B44 C50 B45 B40 38.1(2) . . . . ?
B44 C50 B45 B41 102.0(3) . . . . ?
B44 C50 B45 B49 134.4(3) . . . . ?
B44 C50 B46 B43 -38.0(3) . . . . ?
B44 C50 B46 B47 -99.1(3) . . . . ?
B44 C50 B46 B51 -138.5(3) . . . . ?
B44 C50 B49 C48 66.4(3) . . . . ?
B44 C50 B49 B41 -4.1(4) . . . . ?
B44 C50 B49 B45 -39.6(2) . . . . ?
B44 C50 B49 B51 103.2(3) . . . . ?
B44 C50 B51 C48 -63.1(4) . . . . ?
B44 C50 B51 B46 37.5(3) . . . . ?
B44 C50 B51 B47 -2.6(4) . . . . ?
B44 C50 B51 B49 -96.0(3) . . . . ?
B44 B40 B41 C48 -63.3(3) . . . . ?
B44 B40 B41 B42 -101.0(3) . . . . ?
B44 B40 B41 B45 36.5(2) . . . . ?
B44 B40 B41 B49 -2.9(3) . . . . ?
B44 B40 B42 C48 61.9(4) . . . . ?
B44 B40 B42 B41 100.3(3) . . . . ?
B44 B40 B42 B43 -37.5(3) . . . . ?
B44 B40 B42 B47 1.8(4) . . . . ?
B44 B40 B43 B42 138.1(3) . . . . ?
B44 B40 B43 B46 37.3(3) . . . . ?
B44 B40 B43 B47 98.4(3) . . . . ?
B44 B40 B45 C50 -37.7(2) . . . . ?
B44 B40 B45 B41 -138.8(3) . . . . ?
B44 B40 B45 B49 -99.1(3) . . . . ?
B44 B43 B46 C50 38.3(3) . . . . ?
B44 B43 B46 B47 134.1(3) . . . . ?
B44 B43 B46 B51 101.9(3) . . . . ?
B44 B43 B47 C48 67.4(4) . . . . ?
B44 B43 B47 B42 103.5(3) . . . . ?
B44 B43 B47 B46 -39.7(3) . . . . ?
B44 B43 B47 B51 -3.6(4) . . . . ?
B44 B45 B49 C48 -66.8(3) . . . . ?
B44 B45 B49 C50 39.9(2) . . . . ?
B44 B45 B49 B41 -103.8(3) . . . . ?
B44 B45 B49 B51 3.7(3) . . . . ?
B44 B46 B47 C48 -66.0(4) . . . . ?
B44 B46 B47 B42 3.8(4) . . . . ?
B44 B46 B47 B43 40.0(3) . . . . ?
B44 B46 B47 B51 -103.2(3) . . . . ?
B44 B46 B51 C48 63.0(4) . . . . ?
B44 B46 B51 C50 -37.6(3) . . . . ?
B44 B46 B51 B47 95.9(3) . . . . ?
B44 B46 B51 B49 2.3(4) . . . . ?
B45 C50 B44 B40 -37.2(2) . . . . ?
B45 C50 B44 B43 -99.6(3) . . . . ?
B45 C50 B44 B46 -137.6(3) . . . . ?
B45 C50 B46 B43 -0.3(4) . . . . ?
B45 C50 B46 B44 37.7(3) . . . . ?
B45 C50 B46 B47 -61.4(3) . . . . ?
B45 C50 B46 B51 -100.8(3) . . . . ?
B45 C50 B49 C48 106.1(3) . . . . ?
B45 C50 B49 B41 35.6(3) . . . . ?
B45 C50 B49 B51 142.9(3) . . . . ?
B45 C50 B51 C48 0.1(4) . . . . ?
B45 C50 B51 B46 100.7(3) . . . . ?
B45 C50 B51 B47 60.7(4) . . . . ?
B45 C50 B51 B49 -32.7(2) . . . . ?
B45 B40 B41 C48 -99.8(3) . . . . ?
B45 B40 B41 B42 -137.5(3) . . . . ?
B45 B40 B41 B49 -39.5(2) . . . . ?
B45 B40 B42 C48 -0.7(4) . . . . ?
B45 B40 B42 B41 37.6(2) . . . . ?
B45 B40 B42 B43 -100.1(3) . . . . ?
B45 B40 B42 B47 -60.9(3) . . . . ?
B45 B40 B43 B42 100.4(3) . . . . ?
B45 B40 B43 B44 -37.7(2) . . . . ?
B45 B40 B43 B46 -0.4(4) . . . . ?
B45 B40 B43 B47 60.7(3) . . . . ?
B45 B40 B44 C50 37.4(2) . . . . ?
B45 B40 B44 B43 137.2(3) . . . . ?
B45 B40 B44 B46 99.7(3) . . . . ?
B45 B41 B42 C48 99.5(3) . . . . ?
B45 B41 B42 B40 -37.9(2) . . . . ?
B45 B41 B42 B43 -0.6(3) . . . . ?
B45 B41 B42 B47 60.1(3) . . . . ?
B45 B41 B49 C48 -142.1(3) . . . . ?
B45 B41 B49 C50 -35.7(3) . . . . ?
B45 B41 B49 B51 -106.0(3) . . . . ?
B45 B44 B46 C50 -37.7(3) . . . . ?
B45 B44 B46 B43 99.7(3) . . . . ?
B45 B44 B46 B47 60.5(4) . . . . ?
B45 B44 B46 B51 -0.2(4) . . . . ?
B45 B49 B51 C48 -106.2(3) . . . . ?
B45 B49 B51 C50 36.3(3) . . . . ?
B45 B49 B51 B46 -3.8(4) . . . . ?
B45 B49 B51 B47 -64.5(4) . . . . ?
B46 C50 B44 B40 100.4(3) . . . . ?
B46 C50 B44 B43 38.0(3) . . . . ?
B46 C50 B44 B45 137.6(3) . . . . ?
B46 C50 B45 B40 0.1(4) . . . . ?
B46 C50 B45 B41 64.1(3) . . . . ?
B46 C50 B45 B44 -38.0(3) . . . . ?
B46 C50 B45 B49 96.4(3) . . . . ?
B46 C50 B49 C48 3.8(3) . . . . ?
B46 C50 B49 B41 -66.7(3) . . . . ?
B46 C50 B49 B45 -102.2(3) . . . . ?
B46 C50 B49 B51 40.6(3) . . . . ?
B46 C50 B51 C48 -100.6(3) . . . . ?
B46 C50 B51 B47 -40.1(3) . . . . ?
B46 C50 B51 B49 -133.5(3) . . . . ?
B46 B43 B44 C50 -37.4(3) . . . . ?
B46 B43 B44 B40 -138.2(3) . . . . ?
B46 B43 B44 B45 -100.5(3) . . . . ?
B46 B43 B47 C48 107.2(3) . . . . ?
B46 B43 B47 B42 143.3(3) . . . . ?
B46 B43 B47 B51 36.1(3) . . . . ?
B46 B44 B45 C50 37.2(3) . . . . ?
B46 B44 B45 B40 -101.0(3) . . . . ?
B46 B44 B45 B41 -63.7(3) . . . . ?
B46 B44 B45 B49 -2.0(3) . . . . ?
B46 B47 B51 C48 142.4(3) . . . . ?
B46 B47 B51 C50 40.2(3) . . . . ?
B46 B47 B51 B49 100.6(3) . . . . ?
B47 C48 B41 B40 2.6(4) . . . . ?
B47 C48 B41 B42 40.8(3) . . . . ?
B47 C48 B41 B45 -60.4(3) . . . . ?
B47 C48 B41 B49 -93.6(3) . . . . ?
B47 C48 B42 B40 -95.1(3) . . . . ?
B47 C48 B42 B41 -133.3(3) . . . . ?
B47 C48 B42 B43 -32.6(3) . . . . ?
B47 C48 B49 C50 -5.5(4) . . . . ?
B47 C48 B49 B41 101.5(3) . . . . ?
B47 C48 B49 B45 64.7(3) . . . . ?
B47 C48 B49 B51 -42.0(3) . . . . ?
B47 C48 B51 C50 96.2(3) . . . . ?
B47 C48 B51 B46 33.4(3) . . . . ?
B47 C48 B51 B49 129.4(3) . . . . ?
B47 B42 B43 B40 -133.8(3) . . . . ?
B47 B42 B43 B44 -95.7(3) . . . . ?
B47 B42 B43 B46 -32.4(3) . . . . ?
B47 B43 B44 C50 1.7(4) . . . . ?
B47 B43 B44 B40 -99.1(3) . . . . ?
B47 B43 B44 B45 -61.4(3) . . . . ?
B47 B43 B44 B46 39.1(3) . . . . ?
B47 B43 B46 C50 -95.8(3) . . . . ?
B47 B43 B46 B44 -134.1(3) . . . . ?
B47 B43 B46 B51 -32.2(3) . . . . ?
B47 B46 B51 C48 -32.9(3) . . . . ?
B47 B46 B51 C50 -133.5(3) . . . . ?
B47 B46 B51 B49 -93.6(3) . . . . ?
B49 C48 B41 B40 96.2(3) . . . . ?
B49 C48 B41 B42 134.4(3) . . . . ?
B49 C48 B41 B45 33.2(3) . . . . ?
B49 C48 B42 B40 -1.3(4) . . . . ?
B49 C48 B42 B41 -39.5(3) . . . . ?
B49 C48 B42 B43 61.2(4) . . . . ?
B49 C48 B42 B47 93.8(3) . . . . ?
B49 C48 B47 B42 -101.5(3) . . . . ?
B49 C48 B47 B43 -65.2(4) . . . . ?
B49 C48 B47 B46 5.3(4) . . . . ?
B49 C48 B47 B51 42.2(2) . . . . ?
B49 C48 B51 C50 -33.2(3) . . . . ?
B49 C48 B51 B46 -96.0(3) . . . . ?
B49 C48 B51 B47 -129.4(3) . . . . ?
B49 C50 B44 B40 1.9(3) . . . . ?
B49 C50 B44 B43 -60.6(3) . . . . ?
B49 C50 B44 B45 39.0(2) . . . . ?
B49 C50 B44 B46 -98.6(3) . . . . ?
B49 C50 B45 B40 -96.3(3) . . . . ?
B49 C50 B45 B41 -32.3(2) . . . . ?
B49 C50 B45 B44 -134.4(3) . . . . ?
B49 C50 B46 B43 60.7(4) . . . . ?
B49 C50 B46 B44 98.8(3) . . . . ?
B49 C50 B46 B47 -0.3(3) . . . . ?
B49 C50 B46 B51 -39.7(2) . . . . ?
B49 C50 B51 C48 32.9(3) . . . . ?
B49 C50 B51 B46 133.5(3) . . . . ?
B49 C50 B51 B47 93.4(3) . . . . ?
B49 B41 B42 C48 38.5(3) . . . . ?
B49 B41 B42 B40 -98.8(3) . . . . ?
B49 B41 B42 B43 -61.5(3) . . . . ?
B49 B41 B42 B47 -0.8(4) . . . . ?
B49 B41 B45 C50 32.2(2) . . . . ?
B49 B41 B45 B40 133.8(3) . . . . ?
B49 B41 B45 B44 96.2(3) . . . . ?
B51 C48 B41 B40 63.8(4) . . . . ?
B51 C48 B41 B42 102.0(4) . . . . ?
B51 C48 B41 B45 0.8(4) . . . . ?
B51 C48 B41 B49 -32.4(3) . . . . ?
B51 C48 B42 B40 -62.8(4) . . . . ?
B51 C48 B42 B41 -101.0(3) . . . . ?
B51 C48 B42 B43 -0.3(4) . . . . ?
B51 C48 B42 B47 32.3(3) . . . . ?
B51 C48 B47 B42 -143.7(3) . . . . ?
B51 C48 B47 B43 -107.3(3) . . . . ?
B51 C48 B47 B46 -36.9(3) . . . . ?
B51 C48 B49 C50 36.6(3) . . . . ?
B51 C48 B49 B41 143.6(3) . . . . ?
B51 C48 B49 B45 106.7(3) . . . . ?
B51 C50 B44 B40 63.0(3) . . . . ?
B51 C50 B44 B43 0.5(3) . . . . ?
B51 C50 B44 B45 100.2(3) . . . . ?
B51 C50 B44 B46 -37.5(3) . . . . ?
B51 C50 B45 B40 -63.6(3) . . . . ?
B51 C50 B45 B41 0.4(3) . . . . ?
B51 C50 B45 B44 -101.7(3) . . . . ?
B51 C50 B45 B49 32.7(3) . . . . ?
B51 C50 B46 B43 100.4(4) . . . . ?
B51 C50 B46 B44 138.5(3) . . . . ?
B51 C50 B46 B47 39.4(3) . . . . ?
B51 C50 B49 C48 -36.8(3) . . . . ?
B51 C50 B49 B41 -107.3(3) . . . . ?
B51 C50 B49 B45 -142.9(3) . . . . ?
B51 B46 B47 C48 37.2(3) . . . . ?
B51 B46 B47 B42 107.0(4) . . . . ?
B51 B46 B47 B43 143.2(3) . . . . ?
B53 S52 C11 C10 107.5(3) . . . . ?
B53 S52 C11 C12 -81.4(3) . . . . ?
B53 B54 B55 C60 -99.1(3) . . . . ?
B53 B54 B55 B56 -37.8(2) . . . . ?
B53 B54 B55 B59 -138.4(3) . . . . ?
B53 B54 B58 C62 100.2(3) . . . . ?
B53 B54 B58 B57 37.7(2) . . . . ?
B53 B54 B58 B63 136.3(3) . . . . ?
B53 B54 B59 C60 -2.4(3) . . . . ?
B53 B54 B59 B55 37.3(2) . . . . ?
B53 B54 B59 B63 -98.4(3) . . . . ?
B53 B54 B59 B64 -63.9(3) . . . . ?
B53 B54 B63 C62 -0.9(4) . . . . ?
B53 B54 B63 B58 -38.5(2) . . . . ?
B53 B54 B63 B59 101.5(3) . . . . ?
B53 B54 B63 B64 64.6(3) . . . . ?
B53 B55 B56 C60 -133.9(3) . . . . ?
B53 B55 B56 B57 -37.7(2) . . . . ?
B53 B55 B56 B61 -101.5(3) . . . . ?
B53 B55 B59 C60 96.8(3) . . . . ?
B53 B55 B59 B54 -37.1(2) . . . . ?
B53 B55 B59 B63 2.0(3) . . . . ?
B53 B55 B59 B64 64.2(3) . . . . ?
B53 B56 B57 C62 -100.8(3) . . . . ?
B53 B56 B57 B58 -38.1(2) . . . . ?
B53 B56 B57 B61 -138.4(3) . . . . ?
B53 B56 B61 C60 -96.6(3) . . . . ?
B53 B56 B61 C62 -0.8(4) . . . . ?
B53 B56 B61 B57 37.4(3) . . . . ?
B53 B56 B61 B64 -63.3(3) . . . . ?
B53 B57 B58 C62 -136.6(3) . . . . ?
B53 B57 B58 B54 -37.6(2) . . . . ?
B53 B57 B58 B63 -99.8(3) . . . . ?
B53 B57 B61 C60 2.1(4) . . . . ?
B53 B57 B61 C62 99.0(3) . . . . ?
B53 B57 B61 B56 -37.5(3) . . . . ?
B53 B57 B61 B64 63.4(4) . . . . ?
B53 B58 B63 C62 -100.2(3) . . . . ?
B53 B58 B63 B54 38.7(2) . . . . ?
B53 B58 B63 B59 1.1(4) . . . . ?
B53 B58 B63 B64 -66.3(4) . . . . ?
B54 B53 B55 C60 98.4(3) . . . . ?
B54 B53 B55 B56 137.9(3) . . . . ?
B54 B53 B55 B59 37.1(2) . . . . ?
B54 B53 B56 C60 2.3(3) . . . . ?
B54 B53 B56 B55 -37.4(2) . . . . ?
B54 B53 B56 B57 100.7(3) . . . . ?
B54 B53 B56 B61 63.2(3) . . . . ?
B54 B53 B57 C62 -0.9(3) . . . . ?
B54 B53 B57 B56 -100.0(3) . . . . ?
B54 B53 B57 B58 37.4(2) . . . . ?
B54 B53 B57 B61 -62.7(3) . . . . ?
B54 B53 B58 C62 -100.0(3) . . . . ?
B54 B53 B58 B57 -138.1(3) . . . . ?
B54 B53 B58 B63 -38.2(3) . . . . ?
B54 B55 B56 C60 -96.3(3) . . . . ?
B54 B55 B56 B53 37.6(2) . . . . ?
B54 B55 B56 B57 -0.1(4) . . . . ?
B54 B55 B56 B61 -63.9(3) . . . . ?
B54 B55 B59 C60 134.0(3) . . . . ?
B54 B55 B59 B63 39.1(3) . . . . ?
B54 B55 B59 B64 101.3(3) . . . . ?
B54 B58 B63 C62 -138.9(3) . . . . ?
B54 B58 B63 B59 -37.5(3) . . . . ?
B54 B58 B63 B64 -104.9(3) . . . . ?
B54 B59 B63 C62 102.7(3) . . . . ?
B54 B59 B63 B58 37.5(3) . . . . ?
B54 B59 B63 B64 141.2(3) . . . . ?
B54 B59 B64 C60 96.9(3) . . . . ?
B54 B59 B64 C62 2.5(4) . . . . ?
B54 B59 B64 B61 64.0(3) . . . . ?
B54 B59 B64 B63 -34.8(3) . . . . ?
B54 B63 B64 C60 -4.1(4) . . . . ?
B54 B63 B64 C62 -101.0(3) . . . . ?
B54 B63 B64 B59 36.7(3) . . . . ?
B54 B63 B64 B61 -64.2(4) . . . . ?
B55 C60 B56 B53 -40.4(2) . . . . ?
B55 C60 B56 B57 -102.9(3) . . . . ?
B55 C60 B56 B61 -143.1(3) . . . . ?
B55 C60 B59 B54 40.4(2) . . . . ?
B55 C60 B59 B63 102.1(3) . . . . ?
B55 C60 B59 B64 143.1(3) . . . . ?
B55 C60 B61 C62 -65.7(3) . . . . ?
B55 C60 B61 B56 35.9(3) . . . . ?
B55 C60 B61 B57 -4.1(4) . . . . ?
B55 C60 B61 B64 -106.5(3) . . . . ?
B55 C60 B64 C62 66.3(3) . . . . ?
B55 C60 B64 B59 -35.9(3) . . . . ?
B55 C60 B64 B61 106.5(3) . . . . ?
B55 C60 B64 B63 5.1(4) . . . . ?
B55 B53 B54 B58 -136.8(3) . . . . ?
B55 B53 B54 B59 -37.1(3) . . . . ?
B55 B53 B54 B63 -98.5(3) . . . . ?
B55 B53 B56 C60 39.7(2) . . . . ?
B55 B53 B56 B57 138.1(3) . . . . ?
B55 B53 B56 B61 100.6(3) . . . . ?
B55 B53 B57 C62 62.1(3) . . . . ?
B55 B53 B57 B56 -36.9(3) . . . . ?
B55 B53 B57 B58 100.5(3) . . . . ?
B55 B53 B57 B61 0.4(4) . . . . ?
B55 B53 B58 C62 -61.7(3) . . . . ?
B55 B53 B58 B54 38.3(2) . . . . ?
B55 B53 B58 B57 -99.8(3) . . . . ?
B55 B53 B58 B63 0.2(3) . . . . ?
B55 B54 B58 C62 61.7(3) . . . . ?
B55 B54 B58 B53 -38.4(2) . . . . ?
B55 B54 B58 B57 -0.7(3) . . . . ?
B55 B54 B58 B63 97.8(3) . . . . ?
B55 B54 B59 C60 -39.7(2) . . . . ?
B55 B54 B59 B63 -135.7(3) . . . . ?
B55 B54 B59 B64 -101.1(3) . . . . ?
B55 B54 B63 C62 -63.7(3) . . . . ?
B55 B54 B63 B58 -101.3(3) . . . . ?
B55 B54 B63 B59 38.7(2) . . . . ?
B55 B54 B63 B64 1.9(4) . . . . ?
B55 B56 B57 C62 -63.1(3) . . . . ?
B55 B56 B57 B53 37.7(2) . . . . ?
B55 B56 B57 B58 -0.4(4) . . . . ?
B55 B56 B57 B61 -100.7(3) . . . . ?
B55 B56 B61 C60 -32.7(3) . . . . ?
B55 B56 B61 C62 63.0(3) . . . . ?
B55 B56 B61 B57 101.3(3) . . . . ?
B55 B56 B61 B64 0.5(4) . . . . ?
B55 B59 B63 C62 63.3(3) . . . . ?
B55 B59 B63 B54 -39.4(3) . . . . ?
B55 B59 B63 B58 -1.9(4) . . . . ?
B55 B59 B63 B64 101.8(3) . . . . ?
B55 B59 B64 C60 32.8(2) . . . . ?
B55 B59 B64 C62 -61.6(3) . . . . ?
B55 B59 B64 B61 -0.1(4) . . . . ?
B55 B59 B64 B63 -98.9(3) . . . . ?
B56 C60 B55 B53 40.4(2) . . . . ?
B56 C60 B55 B54 102.5(3) . . . . ?
B56 C60 B55 B59 142.6(3) . . . . ?
B56 C60 B59 B54 4.2(4) . . . . ?
B56 C60 B59 B55 -36.2(3) . . . . ?
B56 C60 B59 B63 65.9(3) . . . . ?
B56 C60 B59 B64 106.9(3) . . . . ?
B56 C60 B61 C62 -101.6(3) . . . . ?
B56 C60 B61 B57 -40.0(3) . . . . ?
B56 C60 B61 B64 -142.4(3) . . . . ?
B56 C60 B64 C62 -3.4(4) . . . . ?
B56 C60 B64 B59 -105.5(3) . . . . ?
B56 C60 B64 B61 36.8(3) . . . . ?
B56 C60 B64 B63 -64.6(3) . . . . ?
B56 B53 B54 B55 37.1(2) . . . . ?
B56 B53 B54 B58 -99.7(3) . . . . ?
B56 B53 B54 B59 0.1(3) . . . . ?
B56 B53 B54 B63 -61.4(3) . . . . ?
B56 B53 B55 C60 -39.6(2) . . . . ?
B56 B53 B55 B54 -137.9(3) . . . . ?
B56 B53 B55 B59 -100.8(3) . . . . ?
B56 B53 B57 C62 99.0(3) . . . . ?
B56 B53 B57 B58 137.4(3) . . . . ?
B56 B53 B57 B61 37.3(3) . . . . ?
B56 B53 B58 C62 0.7(3) . . . . ?
B56 B53 B58 B54 100.7(3) . . . . ?
B56 B53 B58 B57 -37.4(2) . . . . ?
B56 B53 B58 B63 62.5(3) . . . . ?
B56 B55 B59 C60 33.1(2) . . . . ?
B56 B55 B59 B54 -100.9(3) . . . . ?
B56 B55 B59 B63 -61.8(3) . . . . ?
B56 B55 B59 B64 0.4(4) . . . . ?
B56 B57 B58 C62 -98.3(3) . . . . ?
B56 B57 B58 B53 38.3(2) . . . . ?
B56 B57 B58 B54 0.7(4) . . . . ?
B56 B57 B58 B63 -61.5(3) . . . . ?
B56 B57 B61 C60 39.6(3) . . . . ?
B56 B57 B61 C62 136.5(3) . . . . ?
B56 B57 B61 B64 100.9(3) . . . . ?
B56 B61 B64 C60 -33.4(3) . . . . ?
B56 B61 B64 C62 98.9(3) . . . . ?
B56 B61 B64 B59 -0.2(4) . . . . ?
B56 B61 B64 B63 61.5(3) . . . . ?
B57 C62 B58 B53 -38.7(2) . . . . ?
B57 C62 B58 B54 -101.8(3) . . . . ?
B57 C62 B58 B63 -137.9(3) . . . . ?
B57 C62 B61 C60 99.6(3) . . . . ?
B57 C62 B61 B56 38.3(3) . . . . ?
B57 C62 B61 B64 140.0(3) . . . . ?
B57 C62 B63 B54 0.3(4) . . . . ?
B57 C62 B63 B58 38.4(3) . . . . ?
B57 C62 B63 B59 -65.9(3) . . . . ?
B57 C62 B63 B64 -105.1(3) . . . . ?
B57 C62 B64 C60 2.2(4) . . . . ?
B57 C62 B64 B59 62.9(4) . . . . ?
B57 C62 B64 B61 -37.7(3) . . . . ?
B57 C62 B64 B63 99.8(3) . . . . ?
B57 B53 B54 B55 99.7(3) . . . . ?
B57 B53 B54 B58 -37.2(2) . . . . ?
B57 B53 B54 B59 62.6(3) . . . . ?
B57 B53 B54 B63 1.1(3) . . . . ?
B57 B53 B55 C60 -2.7(3) . . . . ?
B57 B53 B55 B54 -101.0(3) . . . . ?
B57 B53 B55 B56 36.9(3) . . . . ?
B57 B53 B55 B59 -63.9(3) . . . . ?
B57 B53 B56 C60 -98.4(3) . . . . ?
B57 B53 B56 B55 -138.1(3) . . . . ?
B57 B53 B56 B61 -37.5(3) . . . . ?
B57 B53 B58 C62 38.1(3) . . . . ?
B57 B53 B58 B54 138.1(3) . . . . ?
B57 B53 B58 B63 100.0(3) . . . . ?
B57 B56 B61 C60 -134.0(3) . . . . ?
B57 B56 B61 C62 -38.2(3) . . . . ?
B57 B56 B61 B64 -100.8(3) . . . . ?
B57 B58 B63 C62 -36.9(3) . . . . ?
B57 B58 B63 B54 101.9(3) . . . . ?
B57 B58 B63 B59 64.4(4) . . . . ?
B57 B58 B63 B64 -3.0(4) . . . . ?
B57 B61 B64 C60 -96.7(3) . . . . ?
B57 B61 B64 C62 35.7(2) . . . . ?
B57 B61 B64 B59 -63.5(3) . . . . ?
B57 B61 B64 B63 -1.7(4) . . . . ?
B58 C62 B57 B53 38.5(2) . . . . ?
B58 C62 B57 B56 101.8(3) . . . . ?
B58 C62 B57 B61 140.1(3) . . . . ?
B58 C62 B61 C60 62.5(3) . . . . ?
B58 C62 B61 B56 1.3(4) . . . . ?
B58 C62 B61 B57 -37.1(3) . . . . ?
B58 C62 B61 B64 102.9(3) . . . . ?
B58 C62 B63 B54 -38.0(3) . . . . ?
B58 C62 B63 B59 -104.2(3) . . . . ?
B58 C62 B63 B64 -143.4(3) . . . . ?
B58 C62 B64 C60 -63.9(4) . . . . ?
B58 C62 B64 B59 -3.2(4) . . . . ?
B58 C62 B64 B61 -103.8(3) . . . . ?
B58 C62 B64 B63 33.7(3) . . . . ?
B58 B53 B54 B55 136.8(3) . . . . ?
B58 B53 B54 B59 99.7(3) . . . . ?
B58 B53 B54 B63 38.3(2) . . . . ?
B58 B53 B55 C60 59.9(3) . . . . ?
B58 B53 B55 B54 -38.4(3) . . . . ?
B58 B53 B55 B56 99.5(3) . . . . ?
B58 B53 B55 B59 -1.3(3) . . . . ?
B58 B53 B56 C60 -60.9(3) . . . . ?
B58 B53 B56 B55 -100.5(3) . . . . ?
B58 B53 B56 B57 37.5(3) . . . . ?
B58 B53 B56 B61 0.1(3) . . . . ?
B58 B53 B57 C62 -38.3(3) . . . . ?
B58 B53 B57 B56 -137.4(3) . . . . ?
B58 B53 B57 B61 -100.1(3) . . . . ?
B58 B54 B55 C60 -60.8(3) . . . . ?
B58 B54 B55 B53 38.2(2) . . . . ?
B58 B54 B55 B56 0.5(3) . . . . ?
B58 B54 B55 B59 -100.2(3) . . . . ?
B58 B54 B59 C60 60.6(3) . . . . ?
B58 B54 B59 B55 100.3(3) . . . . ?
B58 B54 B59 B63 -35.4(3) . . . . ?
B58 B54 B59 B64 -0.9(4) . . . . ?
B58 B54 B63 C62 37.6(3) . . . . ?
B58 B54 B63 B59 140.0(3) . . . . ?
B58 B54 B63 B64 103.1(3) . . . . ?
B58 B57 B61 C60 -61.3(3) . . . . ?
B58 B57 B61 C62 35.5(3) . . . . ?
B58 B57 B61 B56 -101.0(3) . . . . ?
B58 B57 B61 B64 0.0(4) . . . . ?
B58 B63 B64 C60 63.0(3) . . . . ?
B58 B63 B64 C62 -33.9(3) . . . . ?
B58 B63 B64 B59 103.8(3) . . . . ?
B58 B63 B64 B61 2.9(4) . . . . ?
B59 C60 B55 B53 -102.2(3) . . . . ?
B59 C60 B55 B54 -40.0(2) . . . . ?
B59 C60 B55 B56 -142.6(3) . . . . ?
B59 C60 B56 B53 -4.2(4) . . . . ?
B59 C60 B56 B55 36.2(3) . . . . ?
B59 C60 B56 B57 -66.7(3) . . . . ?
B59 C60 B56 B61 -106.8(3) . . . . ?
B59 C60 B61 C62 4.0(4) . . . . ?
B59 C60 B61 B56 105.6(3) . . . . ?
B59 C60 B61 B57 65.6(4) . . . . ?
B59 C60 B61 B64 -36.8(3) . . . . ?
B59 C60 B64 C62 102.2(3) . . . . ?
B59 C60 B64 B61 142.3(3) . . . . ?
B59 C60 B64 B63 40.9(2) . . . . ?
B59 B54 B55 C60 39.4(2) . . . . ?
B59 B54 B55 B53 138.4(3) . . . . ?
B59 B54 B55 B56 100.7(3) . . . . ?
B59 B54 B58 C62 -1.1(4) . . . . ?
B59 B54 B58 B53 -101.3(3) . . . . ?
B59 B54 B58 B57 -63.5(3) . . . . ?
B59 B54 B58 B63 35.0(2) . . . . ?
B59 B54 B63 C62 -102.4(3) . . . . ?
B59 B54 B63 B58 -140.0(3) . . . . ?
B59 B54 B63 B64 -36.9(3) . . . . ?
B59 B55 B56 C60 -33.0(2) . . . . ?
B59 B55 B56 B53 100.9(3) . . . . ?
B59 B55 B56 B57 63.2(3) . . . . ?
B59 B55 B56 B61 -0.6(4) . . . . ?
B59 B63 B64 C60 -40.8(2) . . . . ?
B59 B63 B64 C62 -137.8(3) . . . . ?
B59 B63 B64 B61 -100.9(3) . . . . ?
B61 C60 B55 B53 4.3(4) . . . . ?
B61 C60 B55 B54 66.5(3) . . . . ?
B61 C60 B55 B56 -36.0(3) . . . . ?
B61 C60 B55 B59 106.5(3) . . . . ?
B61 C60 B56 B53 102.7(3) . . . . ?
B61 C60 B56 B55 143.1(3) . . . . ?
B61 C60 B56 B57 40.2(3) . . . . ?
B61 C60 B59 B54 -65.7(3) . . . . ?
B61 C60 B59 B55 -106.1(3) . . . . ?
B61 C60 B59 B63 -4.0(4) . . . . ?
B61 C60 B59 B64 37.0(3) . . . . ?
B61 C60 B64 C62 -40.2(3) . . . . ?
B61 C60 B64 B59 -142.3(3) . . . . ?
B61 C60 B64 B63 -101.4(3) . . . . ?
B61 C62 B57 B53 -101.6(3) . . . . ?
B61 C62 B57 B56 -38.3(3) . . . . ?
B61 C62 B57 B58 -140.1(3) . . . . ?
B61 C62 B58 B53 -1.2(4) . . . . ?
B61 C62 B58 B54 -64.4(4) . . . . ?
B61 C62 B58 B57 37.4(3) . . . . ?
B61 C62 B58 B63 -100.5(3) . . . . ?
B61 C62 B63 B54 66.2(3) . . . . ?
B61 C62 B63 B58 104.3(3) . . . . ?
B61 C62 B63 B59 0.0(4) . . . . ?
B61 C62 B63 B64 -39.2(3) . . . . ?
B61 C62 B64 C60 40.0(2) . . . . ?
B61 C62 B64 B59 100.6(3) . . . . ?
B61 C62 B64 B63 137.5(3) . . . . ?
B61 B56 B57 C62 37.6(3) . . . . ?
B61 B56 B57 B53 138.4(3) . . . . ?
B61 B56 B57 B58 100.3(3) . . . . ?
B61 B57 B58 C62 -35.0(3) . . . . ?
B61 B57 B58 B53 101.5(3) . . . . ?
B61 B57 B58 B54 64.0(3) . . . . ?
B61 B57 B58 B63 1.8(4) . . . . ?
B63 C62 B57 B53 0.4(4) . . . . ?
B63 C62 B57 B56 63.7(3) . . . . ?
B63 C62 B57 B58 -38.1(3) . . . . ?
B63 C62 B57 B61 102.0(3) . . . . ?
B63 C62 B58 B53 99.2(3) . . . . ?
B63 C62 B58 B54 36.1(3) . . . . ?
B63 C62 B58 B57 137.9(3) . . . . ?
B63 C62 B61 C60 -2.3(3) . . . . ?
B63 C62 B61 B56 -63.6(3) . . . . ?
B63 C62 B61 B57 -101.9(3) . . . . ?
B63 C62 B61 B64 38.1(3) . . . . ?
B63 C62 B64 C60 -97.6(3) . . . . ?
B63 C62 B64 B59 -36.9(3) . . . . ?
B63 C62 B64 B61 -137.5(3) . . . . ?
B63 B54 B55 C60 1.2(3) . . . . ?
B63 B54 B55 B53 100.3(3) . . . . ?
B63 B54 B55 B56 62.5(3) . . . . ?
B63 B54 B55 B59 -38.1(2) . . . . ?
B63 B54 B58 C62 -36.1(3) . . . . ?
B63 B54 B58 B53 -136.3(3) . . . . ?
B63 B54 B58 B57 -98.5(3) . . . . ?
B63 B54 B59 C60 95.9(3) . . . . ?
B63 B54 B59 B55 135.7(3) . . . . ?
B63 B54 B59 B64 34.5(3) . . . . ?
B63 B59 B64 C60 131.7(3) . . . . ?
B63 B59 B64 C62 37.3(3) . . . . ?
B63 B59 B64 B61 98.8(3) . . . . ?
B64 C60 B55 B53 -66.2(3) . . . . ?
B64 C60 B55 B54 -4.1(3) . . . . ?
B64 C60 B55 B56 -106.6(3) . . . . ?
B64 C60 B55 B59 35.9(3) . . . . ?
B64 C60 B56 B53 65.7(3) . . . . ?
B64 C60 B56 B55 106.1(3) . . . . ?
B64 C60 B56 B57 3.2(4) . . . . ?
B64 C60 B56 B61 -37.0(3) . . . . ?
B64 C60 B59 B54 -102.7(3) . . . . ?
B64 C60 B59 B55 -143.1(3) . . . . ?
B64 C60 B59 B63 -41.0(2) . . . . ?
B64 C60 B61 C62 40.8(2) . . . . ?
B64 C60 B61 B56 142.4(3) . . . . ?
B64 C60 B61 B57 102.4(3) . . . . ?
B64 C62 B57 B53 -63.8(4) . . . . ?
B64 C62 B57 B56 -0.5(4) . . . . ?
B64 C62 B57 B58 -102.3(3) . . . . ?
B64 C62 B57 B61 37.8(3) . . . . ?
B64 C62 B58 B53 65.8(4) . . . . ?
B64 C62 B58 B54 2.7(4) . . . . ?
B64 C62 B58 B57 104.5(3) . . . . ?
B64 C62 B58 B63 -33.4(3) . . . . ?
B64 C62 B61 C60 -40.4(2) . . . . ?
B64 C62 B61 B56 -101.7(3) . . . . ?
B64 C62 B61 B57 -140.0(3) . . . . ?
B64 C62 B63 B54 105.4(3) . . . . ?
B64 C62 B63 B58 143.4(3) . . . . ?
B64 C62 B63 B59 39.2(3) . . . . ?
B64 B59 B63 C62 -38.5(3) . . . . ?
B64 B59 B63 B54 -141.2(3) . . . . ?
B64 B59 B63 B58 -103.7(3) . . . . ?
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 -0.250 -0.223 0.250 260.9 80.4 ?
2 0.250 0.531 0.750 260.9 80.5 ?
