#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:15:51 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/16/7131698.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_7131698
loop_
_publ_author_name
'Yang, Xiaodong'
'Li, Haishuang'
'Shao, Dong'
'He, Gang'
_publ_section_title
;
 Carborane based chalcogen-fused phenazines for visible light induced
 ATRP.
;
_journal_issue                   49
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7643
_journal_page_last               7646
_journal_paper_doi               10.1039/d3cc01823g
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C38 H34 B10 N2 S2'
_chemical_formula_sum            'C38 H34 B10 N2 S2'
_chemical_formula_weight         690.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-04-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2021-10-27 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                94.160(6)
_cell_angle_beta                 90.439(7)
_cell_angle_gamma                97.056(6)
_cell_formula_units_Z            2
_cell_length_a                   10.207(5)
_cell_length_b                   13.006(6)
_cell_length_c                   13.541(6)
_cell_measurement_reflns_used    4495
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.319
_cell_measurement_theta_min      2.265
_cell_volume                     1779.0(14)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector, ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18906
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.581
_diffrn_reflns_theta_min         1.508
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.952
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.062
_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     469
_refine_ls_number_reflns         7306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0555
_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)+(0.0878P)²+0.6052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4818
_reflns_number_total             7306
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc01823g2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7131697--7131699.cif.'
_cod_original_cell_volume        1779.2(14)
_cod_database_code               7131698
_shelx_shelxl_version_number     2014/7
_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   0.961
_shelx_estimated_absorpt_t_min   0.953
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C9(H9), C10(H10), C16(H16), C18(H18), C22(H22), C25(H25),
 C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C33(H33), C35(H35), C36(H36),
  C37(H37), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C48(H48), C50(H50)
2.b Boron cage BH refined with riding coordinates:
 B19(H19), B23(H23), B32(H32), B34(H34), B38(H38), B39(H39), B40(H40),
 B46(H46), B47(H47), B49(H49)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
S1 S 0.19483(9) 0.69525(6) 0.18203(5) 0.0452(2) Uani 1 1 d . . . . .
S2 S 0.37064(9) 0.82292(6) 0.99271(6) 0.0430(2) Uani 1 1 d . . . . .
N1 N 0.2992(2) 0.73306(16) 0.78780(17) 0.0314(5) Uani 1 1 d . . . . .
C2 C 0.2385(3) 0.30144(19) 0.53677(18) 0.0258(5) Uani 1 1 d . . . . .
N3 N 0.2100(2) 0.52440(17) 0.32671(15) 0.0321(5) Uani 1 1 d . . . . .
C4 C 0.2197(3) 0.44517(19) 0.39521(18) 0.0297(6) Uani 1 1 d . . . . .
C5 C 0.2723(2) 0.40418(18) 0.75116(17) 0.0244(5) Uani 1 1 d . . . . .
C6 C 0.3521(3) 0.3526(2) 0.49690(19) 0.0294(6) Uani 1 1 d . . . . .
H6 H 0.4347 0.3382 0.5174 0.035 Uiso 1 1 calc R . . . .
C7 C 0.1948(3) 0.78024(19) 0.8369(2) 0.0318(6) Uani 1 1 d . . . . .
C8 C 0.4022(3) 0.5739(2) 0.7657(2) 0.0312(6) Uani 1 1 d . . . . .
H8 H 0.4845 0.6134 0.7662 0.037 Uiso 1 1 calc R . . . .
C9 C 0.1674(3) 0.5609(2) 0.7785(2) 0.0320(6) Uani 1 1 d . . . . .
H9 H 0.0906 0.5918 0.7884 0.038 Uiso 1 1 calc R . . . .
C10 C 0.3937(3) 0.4663(2) 0.75377(19) 0.0304(6) Uani 1 1 d . . . . .
H10 H 0.4708 0.4351 0.7474 0.036 Uiso 1 1 calc R . . . .
C11 C 0.2640(2) 0.28764(19) 0.73808(18) 0.0252(5) Uani 1 1 d . . . . .
C12 C 0.2369(3) 0.4974(2) 0.22595(18) 0.0287(6) Uani 1 1 d . . . . .
C13 C 0.2466(3) 0.22974(19) 0.61823(18) 0.0257(5) Uani 1 1 d . . . . .
C14 C 0.4260(3) 0.79508(19) 0.7957(2) 0.0313(6) Uani 1 1 d . . . . .
C15 C 0.4686(3) 0.8438(2) 0.8878(2) 0.0339(6) Uani 1 1 d . . . . .
C16 C 0.1601(3) 0.4536(2) 0.7654(2) 0.0318(6) Uani 1 1 d . . . . .
H16 H 0.0780 0.4137 0.7661 0.038 Uiso 1 1 calc R . . . .
C17 C 0.2894(3) 0.62334(19) 0.77709(18) 0.0273(6) Uani 1 1 d . . . . .
C18 C 0.1161(3) 0.3204(2) 0.50087(19) 0.0317(6) Uani 1 1 d . . . . .
H18 H 0.0395 0.2843 0.5240 0.038 Uiso 1 1 calc R . . . .
B19 B 0.3950(3) 0.2339(2) 0.6821(2) 0.0274(6) Uani 1 1 d . . . . .
H19 H 0.4862 0.2809 0.6611 0.033 Uiso 1 1 calc R . . . .
C20 C 0.2285(3) 0.6285(2) 0.36943(19) 0.0292(6) Uani 1 1 d . . . . .
C21 C 0.2304(3) 0.7133(2) 0.3101(2) 0.0323(6) Uani 1 1 d . . . . .
C22 C 0.3432(3) 0.4244(2) 0.42723(19) 0.0321(6) Uani 1 1 d . . . . .
H22 H 0.4195 0.4587 0.4018 0.038 Uiso 1 1 calc R . . . .
B23 B 0.1150(3) 0.2190(2) 0.6974(2) 0.0291(6) Uani 1 1 d . . . . .
H23 H 0.0256 0.2564 0.6864 0.035 Uiso 1 1 calc R . . . .
C24 C 0.2142(3) 0.82151(19) 0.9352(2) 0.0345(6) Uani 1 1 d . . . . .
C25 C 0.6246(3) 0.8715(2) 0.7227(2) 0.0402(7) Uani 1 1 d . . . . .
H25 H 0.6776 0.8802 0.6676 0.048 Uiso 1 1 calc R . . . .
C26 C 0.2568(3) 0.3959(2) 0.1946(2) 0.0349(6) Uani 1 1 d . . . . .
H26 H 0.2500 0.3453 0.2401 0.042 Uiso 1 1 calc R . . . .
C27 C 0.1067(3) 0.3923(2) 0.43106(19) 0.0332(6) Uani 1 1 d . . . . .
H27 H 0.0243 0.4049 0.4085 0.040 Uiso 1 1 calc R . . . .
C28 C 0.2476(3) 0.8142(2) 0.3534(2) 0.0409(7) Uani 1 1 d . . . . .
H28 H 0.2523 0.8695 0.3132 0.049 Uiso 1 1 calc R . . . .
C29 C 0.2414(3) 0.6505(2) 0.4723(2) 0.0335(6) Uani 1 1 d . . . . .
H29 H 0.2416 0.5961 0.5133 0.040 Uiso 1 1 calc R . . . .
C30 C 0.2417(3) 0.5712(2) 0.1551(2) 0.0344(6) Uani 1 1 d . . . . .
C31 C 0.5058(3) 0.8098(2) 0.7133(2) 0.0365(6) Uani 1 1 d . . . . .
H31 H 0.4781 0.7776 0.6518 0.044 Uiso 1 1 calc R . . . .
B32 B 0.3268(3) 0.1215(2) 0.6083(2) 0.0341(7) Uani 1 1 d . . . . .
H32 H 0.3743 0.0944 0.5403 0.041 Uiso 1 1 calc R . . . .
C33 C 0.1121(3) 0.8636(2) 0.9847(2) 0.0439(8) Uani 1 1 d . . . . .
H33 H 0.1242 0.8904 1.0501 0.053 Uiso 1 1 calc R . . . .
B34 B 0.1808(3) 0.2081(2) 0.8180(2) 0.0331(7) Uani 1 1 d . . . . .
H34 H 0.1335 0.2368 0.8856 0.040 Uiso 1 1 calc R . . . .
C35 C -0.0074(3) 0.8656(2) 0.9367(3) 0.0479(8) Uani 1 1 d . . . . .
H35 H -0.0765 0.8917 0.9706 0.057 Uiso 1 1 calc R . . . .
C36 C 0.5889(3) 0.9076(2) 0.8958(2) 0.0426(7) Uani 1 1 d . . . . .
H36 H 0.6170 0.9412 0.9566 0.051 Uiso 1 1 calc R . . . .
C37 C 0.2537(3) 0.7515(2) 0.5138(2) 0.0416(7) Uani 1 1 d . . . . .
H37 H 0.2594 0.7639 0.5823 0.050 Uiso 1 1 calc R . . . .
B38 B 0.1101(4) 0.0957(2) 0.7438(2) 0.0373(8) Uani 1 1 d . . . . .
H38 H 0.0165 0.0512 0.7637 0.045 Uiso 1 1 calc R . . . .
B39 B 0.1513(3) 0.1117(2) 0.6178(2) 0.0341(7) Uani 1 1 d . . . . .
H39 H 0.0851 0.0780 0.5562 0.041 Uiso 1 1 calc R . . . .
B40 B 0.3556(3) 0.2171(2) 0.8085(2) 0.0331(7) Uani 1 1 d . . . . .
H40 H 0.4218 0.2516 0.8698 0.040 Uiso 1 1 calc R . . . .
C41 C 0.2754(4) 0.5440(3) 0.0578(2) 0.0502(9) Uani 1 1 d . . . . .
H41 H 0.2828 0.5942 0.0119 0.060 Uiso 1 1 calc R . . . .
C42 C 0.6666(3) 0.9209(2) 0.8130(3) 0.0448(8) Uani 1 1 d . . . . .
H42 H 0.7471 0.9631 0.8184 0.054 Uiso 1 1 calc R . . . .
C43 C 0.2578(3) 0.8341(2) 0.4551(2) 0.0463(8) Uani 1 1 d . . . . .
H43 H 0.2672 0.9020 0.4834 0.056 Uiso 1 1 calc R . . . .
C44 C 0.0763(3) 0.7875(2) 0.7880(2) 0.0387(7) Uani 1 1 d . . . . .
H44 H 0.0651 0.7646 0.7214 0.046 Uiso 1 1 calc R . . . .
C45 C 0.2866(3) 0.3691(2) 0.0966(2) 0.0454(8) Uani 1 1 d . . . . .
H45 H 0.2988 0.3009 0.0771 0.055 Uiso 1 1 calc R . . . .
B46 B 0.2431(4) 0.0343(2) 0.6893(3) 0.0405(8) Uani 1 1 d . . . . .
H46 H 0.2364 -0.0505 0.6741 0.049 Uiso 1 1 calc R . . . .
B47 B 0.3947(4) 0.1106(2) 0.7287(2) 0.0371(8) Uani 1 1 d . . . . .
H47 H 0.4864 0.0759 0.7387 0.044 Uiso 1 1 calc R . . . .
C48 C -0.0245(3) 0.8286(2) 0.8380(3) 0.0474(8) Uani 1 1 d . . . . .
H48 H -0.1044 0.8317 0.8055 0.057 Uiso 1 1 calc R . . . .
B49 B 0.2605(4) 0.0928(2) 0.8125(3) 0.0391(8) Uani 1 1 d . . . . .
H49 H 0.2646 0.0458 0.8765 0.047 Uiso 1 1 calc R . . . .
C50 C 0.2981(4) 0.4432(3) 0.0283(2) 0.0544(9) Uani 1 1 d . . . . .
H50 H 0.3207 0.4259 -0.0367 0.065 Uiso 1 1 calc R . . . .
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'
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
C30 S1 C21 100.71(13) . . ?
C15 S2 C24 98.10(13) . . ?
C14 N1 C7 114.4(2) . . ?
C17 N1 C7 118.5(2) . . ?
C17 N1 C14 120.7(2) . . ?
C6 C2 C13 121.4(2) . . ?
C18 C2 C6 118.3(2) . . ?
C18 C2 C13 120.3(2) . . ?
C12 N3 C4 116.5(2) . . ?
C12 N3 C20 123.0(2) . . ?
C20 N3 C4 115.4(2) . . ?
C22 C4 N3 120.0(2) . . ?
C27 C4 N3 120.0(2) . . ?
C27 C4 C22 119.9(2) . . ?
C10 C5 C11 121.1(2) . . ?
C16 C5 C10 117.5(2) . . ?
C16 C5 C11 121.4(2) . . ?
C22 C6 C2 120.8(3) . . ?
C24 C7 N1 119.2(2) . . ?
C44 C7 N1 121.2(3) . . ?
C44 C7 C24 119.6(3) . . ?
C10 C8 C17 121.0(2) . . ?
C16 C9 C17 120.7(2) . . ?
C8 C10 C5 121.4(2) . . ?
C5 C11 C13 117.66(19) . . ?
C5 C11 B19 118.1(2) . . ?
C5 C11 B23 117.7(2) . . ?
C5 C11 B34 122.5(2) . . ?
C5 C11 B40 122.8(2) . . ?
C13 C11 B19 59.77(15) . . ?
B23 C11 C13 59.63(15) . . ?
B23 C11 B19 110.6(2) . . ?
B34 C11 C13 109.68(19) . . ?
B34 C11 B19 112.9(2) . . ?
B34 C11 B23 62.42(17) . . ?
B34 C11 B40 62.59(18) . . ?
B40 C11 C13 109.55(19) . . ?
B40 C11 B19 62.17(17) . . ?
B40 C11 B23 112.9(2) . . ?
C26 C12 N3 120.7(2) . . ?
C26 C12 C30 118.3(2) . . ?
C30 C12 N3 121.0(2) . . ?
C2 C13 C11 116.42(19) . . ?
C2 C13 B19 118.5(2) . . ?
C2 C13 B23 116.2(2) . . ?
C2 C13 B32 124.0(2) . . ?
C2 C13 B39 122.4(2) . . ?
B19 C13 C11 60.14(15) . . ?
B23 C13 C11 59.99(16) . . ?
B23 C13 B19 111.2(2) . . ?
B32 C13 C11 109.97(19) . . ?
B32 C13 B19 62.05(17) . . ?
B32 C13 B23 113.3(2) . . ?
B32 C13 B39 62.91(18) . . ?
B39 C13 C11 110.08(19) . . ?
B39 C13 B19 113.2(2) . . ?
B39 C13 B23 62.32(17) . . ?
C15 C14 N1 119.0(2) . . ?
C31 C14 N1 121.6(2) . . ?
C31 C14 C15 119.4(3) . . ?
C14 C15 S2 119.7(2) . . ?
C36 C15 S2 120.6(2) . . ?
C36 C15 C14 119.6(3) . . ?
C9 C16 C5 121.6(3) . . ?
C8 C17 N1 120.4(2) . . ?
C8 C17 C9 117.7(2) . . ?
C9 C17 N1 121.8(2) . . ?
C27 C18 C2 121.0(2) . . ?
C11 B19 B32 107.0(2) . . ?
C11 B19 B40 58.37(16) . . ?
C11 B19 B47 105.8(2) . . ?
C13 B19 C11 60.10(15) . . ?
C13 B19 B32 58.40(16) . . ?
C13 B19 B40 106.8(2) . . ?
C13 B19 B47 106.0(2) . . ?
B32 B19 B40 109.0(2) . . ?
B47 B19 B32 60.68(18) . . ?
B47 B19 B40 60.21(17) . . ?
C21 C20 N3 121.1(2) . . ?
C29 C20 N3 121.3(2) . . ?
C29 C20 C21 117.5(2) . . ?
C20 C21 S1 121.6(2) . . ?
C28 C21 S1 117.9(2) . . ?
C28 C21 C20 120.2(3) . . ?
C6 C22 C4 119.9(2) . . ?
C11 B23 B34 58.24(16) . . ?
C11 B23 B38 106.0(2) . . ?
C11 B23 B39 107.4(2) . . ?
C13 B23 C11 60.38(16) . . ?
C13 B23 B34 107.0(2) . . ?
C13 B23 B38 106.0(2) . . ?
C13 B23 B39 58.55(16) . . ?
B38 B23 B34 60.49(18) . . ?
B38 B23 B39 60.46(18) . . ?
B39 B23 B34 109.1(2) . . ?
C7 C24 S2 119.1(2) . . ?
C33 C24 S2 121.2(2) . . ?
C33 C24 C7 119.7(3) . . ?
C31 C25 C42 120.7(3) . . ?
C45 C26 C12 121.2(3) . . ?
C4 C27 C18 119.9(3) . . ?
C43 C28 C21 121.3(3) . . ?
C37 C29 C20 121.1(3) . . ?
C12 C30 S1 122.1(2) . . ?
C41 C30 S1 118.0(2) . . ?
C41 C30 C12 119.8(3) . . ?
C25 C31 C14 120.2(3) . . ?
C13 B32 B19 59.56(16) . . ?
C13 B32 B39 58.63(16) . . ?
C13 B32 B46 105.4(2) . . ?
C13 B32 B47 105.9(2) . . ?
B19 B32 B39 107.7(2) . . ?
B19 B32 B46 107.3(2) . . ?
B19 B32 B47 59.40(18) . . ?
B39 B32 B47 108.2(2) . . ?
B46 B32 B39 60.06(19) . . ?
B46 B32 B47 60.12(19) . . ?
C35 C33 C24 120.0(3) . . ?
C11 B34 B23 59.34(16) . . ?
C11 B34 B38 105.8(2) . . ?
C11 B34 B40 58.92(16) . . ?
C11 B34 B49 105.8(2) . . ?
B23 B34 B38 59.13(18) . . ?
B23 B34 B49 107.2(2) . . ?
B38 B34 B49 60.3(2) . . ?
B40 B34 B23 107.5(2) . . ?
B40 B34 B38 108.2(2) . . ?
B40 B34 B49 60.00(19) . . ?
C33 C35 C48 120.1(3) . . ?
C42 C36 C15 119.9(3) . . ?
C43 C37 C29 120.9(3) . . ?
B23 B38 B34 60.39(18) . . ?
B23 B38 B39 60.28(17) . . ?
B23 B38 B46 107.6(2) . . ?
B23 B38 B49 107.9(2) . . ?
B34 B38 B46 107.7(2) . . ?
B34 B38 B49 59.96(19) . . ?
B39 B38 B34 108.9(2) . . ?
B39 B38 B46 59.90(18) . . ?
B39 B38 B49 108.0(2) . . ?
B49 B38 B46 59.5(2) . . ?
C13 B39 B23 59.13(16) . . ?
C13 B39 B32 58.46(16) . . ?
C13 B39 B38 105.5(2) . . ?
C13 B39 B46 105.1(2) . . ?
B23 B39 B32 107.1(2) . . ?
B23 B39 B38 59.26(17) . . ?
B23 B39 B46 107.2(2) . . ?
B38 B39 B32 108.1(2) . . ?
B38 B39 B46 60.43(19) . . ?
B46 B39 B32 59.84(19) . . ?
C11 B40 B19 59.46(15) . . ?
C11 B40 B34 58.49(16) . . ?
C11 B40 B47 106.0(2) . . ?
C11 B40 B49 105.6(2) . . ?
B19 B40 B49 107.3(2) . . ?
B34 B40 B19 107.4(2) . . ?
B34 B40 B49 60.22(19) . . ?
B47 B40 B19 59.35(17) . . ?
B47 B40 B34 108.3(2) . . ?
B47 B40 B49 60.27(19) . . ?
C50 C41 C30 121.2(3) . . ?
C25 C42 C36 120.1(3) . . ?
C37 C43 C28 118.8(3) . . ?
C48 C44 C7 120.1(3) . . ?
C50 C45 C26 120.3(3) . . ?
B32 B46 B38 107.7(2) . . ?
B32 B46 B39 60.10(18) . . ?
B32 B46 B47 60.09(19) . . ?
B39 B46 B38 59.67(19) . . ?
B39 B46 B47 108.2(2) . . ?
B47 B46 B38 107.9(2) . . ?
B49 B46 B32 108.4(2) . . ?
B49 B46 B38 60.2(2) . . ?
B49 B46 B39 108.4(2) . . ?
B49 B46 B47 60.19(19) . . ?
B19 B47 B32 59.92(17) . . ?
B19 B47 B40 60.45(17) . . ?
B19 B47 B46 107.5(2) . . ?
B19 B47 B49 107.9(2) . . ?
B32 B47 B46 59.79(19) . . ?
B32 B47 B49 107.8(2) . . ?
B40 B47 B32 108.5(2) . . ?
B40 B47 B46 107.9(2) . . ?
B40 B47 B49 59.99(19) . . ?
B46 B47 B49 59.7(2) . . ?
C44 C48 C35 120.3(3) . . ?
B34 B49 B38 59.75(18) . . ?
B34 B49 B47 107.6(2) . . ?
B40 B49 B34 59.78(18) . . ?
B40 B49 B38 107.5(2) . . ?
B40 B49 B47 59.74(18) . . ?
B46 B49 B34 108.1(2) . . ?
B46 B49 B38 60.3(2) . . ?
B46 B49 B40 108.0(2) . . ?
B46 B49 B47 60.1(2) . . ?
B47 B49 B38 107.9(2) . . ?
C45 C50 C41 119.1(3) . . ?
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
S1 C21 1.763(3) . ?
S1 C30 1.752(3) . ?
S2 C15 1.762(3) . ?
S2 C24 1.769(3) . ?
N1 C7 1.438(3) . ?
N1 C14 1.437(3) . ?
N1 C17 1.415(3) . ?
C2 C6 1.397(4) . ?
C2 C13 1.503(3) . ?
C2 C18 1.394(4) . ?
N3 C4 1.447(3) . ?
N3 C12 1.421(3) . ?
N3 C20 1.423(3) . ?
C4 C22 1.394(4) . ?
C4 C27 1.379(4) . ?
C5 C10 1.393(4) . ?
C5 C11 1.505(3) . ?
C5 C16 1.388(4) . ?
C6 C22 1.385(4) . ?
C7 C24 1.402(4) . ?
C7 C44 1.391(4) . ?
C8 C10 1.388(4) . ?
C8 C17 1.391(4) . ?
C9 C16 1.388(4) . ?
C9 C17 1.401(4) . ?
C11 C13 1.737(3) . ?
C11 B19 1.738(4) . ?
C11 B23 1.730(4) . ?
C11 B34 1.710(4) . ?
C11 B40 1.718(4) . ?
C12 C26 1.397(4) . ?
C12 C30 1.402(4) . ?
C13 B19 1.731(4) . ?
C13 B23 1.724(4) . ?
C13 B32 1.710(4) . ?
C13 B39 1.714(4) . ?
C14 C15 1.399(4) . ?
C14 C31 1.398(4) . ?
C15 C36 1.394(4) . ?
C18 C27 1.388(4) . ?
B19 B32 1.774(4) . ?
B19 B40 1.784(4) . ?
B19 B47 1.765(4) . ?
C20 C21 1.408(4) . ?
C20 C29 1.404(4) . ?
C21 C28 1.389(4) . ?
B23 B34 1.783(4) . ?
B23 B38 1.760(4) . ?
B23 B39 1.779(4) . ?
C24 C33 1.390(4) . ?
C25 C31 1.369(4) . ?
C25 C42 1.380(5) . ?
C26 C45 1.394(4) . ?
C28 C43 1.383(4) . ?
C29 C37 1.382(4) . ?
C30 C41 1.397(4) . ?
B32 B39 1.787(5) . ?
B32 B46 1.782(5) . ?
B32 B47 1.787(5) . ?
C33 C35 1.381(5) . ?
B34 B38 1.785(5) . ?
B34 B40 1.781(5) . ?
B34 B49 1.789(5) . ?
C35 C48 1.390(5) . ?
C36 C42 1.387(5) . ?
C37 C43 1.380(5) . ?
B38 B39 1.782(5) . ?
B38 B46 1.795(5) . ?
B38 B49 1.795(5) . ?
B39 B46 1.786(5) . ?
B40 B47 1.780(5) . ?
B40 B49 1.785(5) . ?
C41 C50 1.390(5) . ?
C44 C48 1.377(4) . ?
C45 C50 1.379(4) . ?
B46 B47 1.788(5) . ?
B46 B49 1.782(5) . ?
B47 B49 1.790(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C21 C28 C43 171.1(2) . . . . ?
S1 C30 C41 C50 -172.2(3) . . . . ?
S2 C15 C36 C42 178.2(2) . . . . ?
S2 C24 C33 C35 177.2(2) . . . . ?
N1 C7 C24 S2 4.7(3) . . . . ?
N1 C7 C24 C33 -177.4(2) . . . . ?
N1 C7 C44 C48 176.9(2) . . . . ?
N1 C14 C15 S2 3.2(3) . . . . ?
N1 C14 C15 C36 -177.4(2) . . . . ?
N1 C14 C31 C25 178.4(2) . . . . ?
C2 C6 C22 C4 -0.9(4) . . . . ?
C2 C13 B19 C11 105.8(2) . . . . ?
C2 C13 B19 B32 -115.6(2) . . . . ?
C2 C13 B19 B40 142.1(2) . . . . ?
C2 C13 B19 B47 -154.8(2) . . . . ?
C2 C13 B23 C11 -106.8(2) . . . . ?
C2 C13 B23 B34 -143.0(2) . . . . ?
C2 C13 B23 B38 153.6(2) . . . . ?
C2 C13 B23 B39 114.6(2) . . . . ?
C2 C13 B32 B19 107.1(3) . . . . ?
C2 C13 B32 B39 -112.3(3) . . . . ?
C2 C13 B32 B46 -151.6(2) . . . . ?
C2 C13 B32 B47 145.7(2) . . . . ?
C2 C13 B39 B23 -104.9(3) . . . . ?
C2 C13 B39 B32 114.8(3) . . . . ?
C2 C13 B39 B38 -143.3(2) . . . . ?
C2 C13 B39 B46 153.8(2) . . . . ?
C2 C18 C27 C4 0.9(4) . . . . ?
N3 C4 C22 C6 176.5(2) . . . . ?
N3 C4 C27 C18 -176.5(2) . . . . ?
N3 C12 C26 C45 -178.3(3) . . . . ?
N3 C12 C30 S1 -8.3(4) . . . . ?
N3 C12 C30 C41 176.5(3) . . . . ?
N3 C20 C21 S1 6.0(4) . . . . ?
N3 C20 C21 C28 179.5(2) . . . . ?
N3 C20 C29 C37 -177.3(3) . . . . ?
C4 N3 C12 C26 6.9(4) . . . . ?
C4 N3 C12 C30 -174.4(3) . . . . ?
C4 N3 C20 C21 175.7(2) . . . . ?
C4 N3 C20 C29 -6.2(4) . . . . ?
C5 C11 C13 C2 -1.2(3) . . . . ?
C5 C11 C13 B19 108.0(2) . . . . ?
C5 C11 C13 B23 -107.6(2) . . . . ?
C5 C11 C13 B32 146.4(2) . . . . ?
C5 C11 C13 B39 -146.1(2) . . . . ?
C5 C11 B19 C13 -107.3(2) . . . . ?
C5 C11 B19 B32 -143.4(2) . . . . ?
C5 C11 B19 B40 114.4(2) . . . . ?
C5 C11 B19 B47 153.0(2) . . . . ?
C5 C11 B23 C13 107.4(2) . . . . ?
C5 C11 B23 B34 -114.3(2) . . . . ?
C5 C11 B23 B38 -153.0(2) . . . . ?
C5 C11 B23 B39 143.6(2) . . . . ?
C5 C11 B34 B23 106.8(3) . . . . ?
C5 C11 B34 B38 144.8(2) . . . . ?
C5 C11 B34 B40 -113.2(3) . . . . ?
C5 C11 B34 B49 -152.2(2) . . . . ?
C5 C11 B40 B19 -107.0(3) . . . . ?
C5 C11 B40 B34 112.7(3) . . . . ?
C5 C11 B40 B47 -145.3(2) . . . . ?
C5 C11 B40 B49 151.8(2) . . . . ?
C6 C2 C13 C11 83.6(3) . . . . ?
C6 C2 C13 B19 14.9(3) . . . . ?
C6 C2 C13 B23 151.4(2) . . . . ?
C6 C2 C13 B32 -59.1(3) . . . . ?
C6 C2 C13 B39 -136.2(3) . . . . ?
C6 C2 C18 C27 -3.4(4) . . . . ?
C7 N1 C14 C15 45.2(3) . . . . ?
C7 N1 C14 C31 -133.2(3) . . . . ?
C7 N1 C17 C8 -155.8(3) . . . . ?
C7 N1 C17 C9 23.5(4) . . . . ?
C7 C24 C33 C35 -0.6(4) . . . . ?
C7 C44 C48 C35 1.7(4) . . . . ?
C10 C5 C11 C13 -91.9(3) . . . . ?
C10 C5 C11 B19 -23.3(3) . . . . ?
C10 C5 C11 B23 -160.2(2) . . . . ?
C10 C5 C11 B34 126.3(3) . . . . ?
C10 C5 C11 B40 50.1(3) . . . . ?
C10 C5 C16 C9 2.0(4) . . . . ?
C10 C8 C17 N1 -179.1(2) . . . . ?
C10 C8 C17 C9 1.6(4) . . . . ?
C11 C5 C10 C8 179.9(2) . . . . ?
C11 C5 C16 C9 179.3(2) . . . . ?
C11 C13 B19 B32 138.6(2) . . . . ?
C11 C13 B19 B40 36.34(18) . . . . ?
C11 C13 B19 B47 99.4(2) . . . . ?
C11 C13 B23 B34 -36.26(18) . . . . ?
C11 C13 B23 B38 -99.6(2) . . . . ?
C11 C13 B23 B39 -138.6(2) . . . . ?
C11 C13 B32 B19 -37.58(19) . . . . ?
C11 C13 B32 B39 103.0(2) . . . . ?
C11 C13 B32 B46 63.7(3) . . . . ?
C11 C13 B32 B47 1.0(3) . . . . ?
C11 C13 B39 B23 37.5(2) . . . . ?
C11 C13 B39 B32 -102.8(2) . . . . ?
C11 C13 B39 B38 -0.8(3) . . . . ?
C11 C13 B39 B46 -63.7(3) . . . . ?
C11 B19 B32 C13 36.82(18) . . . . ?
C11 B19 B32 B39 2.1(3) . . . . ?
C11 B19 B32 B46 -61.2(3) . . . . ?
C11 B19 B32 B47 -99.0(2) . . . . ?
C11 B19 B40 B34 34.83(19) . . . . ?
C11 B19 B40 B47 136.2(2) . . . . ?
C11 B19 B40 B49 98.2(2) . . . . ?
C11 B19 B47 B32 100.9(2) . . . . ?
C11 B19 B47 B40 -37.8(2) . . . . ?
C11 B19 B47 B46 63.3(3) . . . . ?
C11 B19 B47 B49 0.3(3) . . . . ?
C11 B23 B34 B38 -136.3(2) . . . . ?
C11 B23 B34 B40 -35.28(19) . . . . ?
C11 B23 B34 B49 -98.5(2) . . . . ?
C11 B23 B38 B34 37.6(2) . . . . ?
C11 B23 B38 B39 -101.2(2) . . . . ?
C11 B23 B38 B46 -63.1(3) . . . . ?
C11 B23 B38 B49 -0.3(3) . . . . ?
C11 B23 B39 C13 -37.00(18) . . . . ?
C11 B23 B39 B32 -2.3(3) . . . . ?
C11 B23 B39 B38 98.9(2) . . . . ?
C11 B23 B39 B46 60.6(3) . . . . ?
C11 B34 B38 B23 -38.1(2) . . . . ?
C11 B34 B38 B39 -1.0(3) . . . . ?
C11 B34 B38 B46 62.5(3) . . . . ?
C11 B34 B38 B49 99.4(2) . . . . ?
C11 B34 B40 B19 -35.24(19) . . . . ?
C11 B34 B40 B47 -97.9(2) . . . . ?
C11 B34 B40 B49 -135.6(2) . . . . ?
C11 B34 B49 B38 -99.5(2) . . . . ?
C11 B34 B49 B40 38.5(2) . . . . ?
C11 B34 B49 B46 -62.1(3) . . . . ?
C11 B34 B49 B47 1.3(3) . . . . ?
C11 B40 B47 B19 38.3(2) . . . . ?
C11 B40 B47 B32 1.2(3) . . . . ?
C11 B40 B47 B46 -62.1(3) . . . . ?
C11 B40 B47 B49 -99.1(2) . . . . ?
C11 B40 B49 B34 -38.29(19) . . . . ?
C11 B40 B49 B38 -1.0(3) . . . . ?
C11 B40 B49 B46 62.6(3) . . . . ?
C11 B40 B49 B47 99.8(2) . . . . ?
C12 N3 C4 C22 76.8(3) . . . . ?
C12 N3 C4 C27 -105.1(3) . . . . ?
C12 N3 C20 C21 22.1(4) . . . . ?
C12 N3 C20 C29 -159.9(2) . . . . ?
C12 C26 C45 C50 0.5(5) . . . . ?
C12 C30 C41 C50 3.3(5) . . . . ?
C13 C2 C6 C22 -175.1(2) . . . . ?
C13 C2 C18 C27 175.1(2) . . . . ?
C13 C11 B19 B32 -36.07(18) . . . . ?
C13 C11 B19 B40 -138.2(2) . . . . ?
C13 C11 B19 B47 -99.6(2) . . . . ?
C13 C11 B23 B34 138.3(2) . . . . ?
C13 C11 B23 B38 99.6(2) . . . . ?
C13 C11 B23 B39 36.20(18) . . . . ?
C13 C11 B34 B23 -37.56(19) . . . . ?
C13 C11 B34 B38 0.4(3) . . . . ?
C13 C11 B34 B40 102.4(2) . . . . ?
C13 C11 B34 B49 63.4(3) . . . . ?
C13 C11 B40 B19 37.65(19) . . . . ?
C13 C11 B40 B34 -102.6(2) . . . . ?
C13 C11 B40 B47 -0.6(3) . . . . ?
C13 C11 B40 B49 -63.5(2) . . . . ?
C13 B19 B32 B39 -34.72(19) . . . . ?
C13 B19 B32 B46 -98.0(2) . . . . ?
C13 B19 B32 B47 -135.8(2) . . . . ?
C13 B19 B40 C11 -37.10(18) . . . . ?
C13 B19 B40 B34 -2.3(3) . . . . ?
C13 B19 B40 B47 99.1(2) . . . . ?
C13 B19 B40 B49 61.1(3) . . . . ?
C13 B19 B47 B32 38.2(2) . . . . ?
C13 B19 B47 B40 -100.5(2) . . . . ?
C13 B19 B47 B46 0.6(3) . . . . ?
C13 B19 B47 B49 -62.5(3) . . . . ?
C13 B23 B34 C11 37.21(18) . . . . ?
C13 B23 B34 B38 -99.1(2) . . . . ?
C13 B23 B34 B40 1.9(3) . . . . ?
C13 B23 B34 B49 -61.2(3) . . . . ?
C13 B23 B38 B34 100.7(2) . . . . ?
C13 B23 B38 B39 -38.1(2) . . . . ?
C13 B23 B38 B46 0.0(3) . . . . ?
C13 B23 B38 B49 62.8(3) . . . . ?
C13 B23 B39 B32 34.72(19) . . . . ?
C13 B23 B39 B38 135.9(2) . . . . ?
C13 B23 B39 B46 97.7(2) . . . . ?
C13 B32 B39 B23 -35.00(19) . . . . ?
C13 B32 B39 B38 -97.5(2) . . . . ?
C13 B32 B39 B46 -135.3(2) . . . . ?
C13 B32 B46 B38 1.2(3) . . . . ?
C13 B32 B46 B39 38.6(2) . . . . ?
C13 B32 B46 B47 -99.7(2) . . . . ?
C13 B32 B46 B49 -62.5(3) . . . . ?
C13 B32 B47 B19 -38.7(2) . . . . ?
C13 B32 B47 B40 -1.4(3) . . . . ?
C13 B32 B47 B46 98.9(2) . . . . ?
C13 B32 B47 B49 62.1(3) . . . . ?
C13 B39 B46 B32 -38.4(2) . . . . ?
C13 B39 B46 B38 99.5(2) . . . . ?
C13 B39 B46 B47 -1.0(3) . . . . ?
C13 B39 B46 B49 62.7(3) . . . . ?
C14 N1 C7 C24 -49.6(3) . . . . ?
C14 N1 C7 C44 129.0(3) . . . . ?
C14 N1 C17 C8 -5.4(4) . . . . ?
C14 N1 C17 C9 173.9(2) . . . . ?
C14 C15 C36 C42 -1.2(4) . . . . ?
C15 S2 C24 C7 34.1(2) . . . . ?
C15 S2 C24 C33 -143.7(2) . . . . ?
C15 C14 C31 C25 -0.1(4) . . . . ?
C15 C36 C42 C25 0.4(4) . . . . ?
C16 C5 C10 C8 -2.8(4) . . . . ?
C16 C5 C11 C13 90.9(3) . . . . ?
C16 C5 C11 B19 159.5(2) . . . . ?
C16 C5 C11 B23 22.6(3) . . . . ?
C16 C5 C11 B34 -50.8(3) . . . . ?
C16 C5 C11 B40 -127.1(3) . . . . ?
C16 C9 C17 N1 178.4(2) . . . . ?
C16 C9 C17 C8 -2.3(4) . . . . ?
C17 N1 C7 C24 102.6(3) . . . . ?
C17 N1 C7 C44 -78.7(3) . . . . ?
C17 N1 C14 C15 -106.3(3) . . . . ?
C17 N1 C14 C31 75.3(3) . . . . ?
C17 C8 C10 C5 1.0(4) . . . . ?
C17 C9 C16 C5 0.5(4) . . . . ?
C18 C2 C6 C22 3.3(4) . . . . ?
C18 C2 C13 C11 -94.8(3) . . . . ?
C18 C2 C13 B19 -163.5(2) . . . . ?
C18 C2 C13 B23 -27.0(3) . . . . ?
C18 C2 C13 B32 122.5(3) . . . . ?
C18 C2 C13 B39 45.4(3) . . . . ?
B19 C11 C13 C2 -109.2(2) . . . . ?
B19 C11 C13 B23 144.4(2) . . . . ?
B19 C11 C13 B32 38.4(2) . . . . ?
B19 C11 C13 B39 105.9(2) . . . . ?
B19 C11 B23 C13 -32.48(18) . . . . ?
B19 C11 B23 B34 105.8(2) . . . . ?
B19 C11 B23 B38 67.1(2) . . . . ?
B19 C11 B23 B39 3.7(3) . . . . ?
B19 C11 B34 B23 -102.1(2) . . . . ?
B19 C11 B34 B38 -64.1(3) . . . . ?
B19 C11 B34 B40 37.8(2) . . . . ?
B19 C11 B34 B49 -1.2(3) . . . . ?
B19 C11 B40 B34 -140.3(2) . . . . ?
B19 C11 B40 B47 -38.3(2) . . . . ?
B19 C11 B40 B49 -101.2(2) . . . . ?
B19 C13 B23 C11 32.77(19) . . . . ?
B19 C13 B23 B34 -3.5(3) . . . . ?
B19 C13 B23 B38 -66.8(3) . . . . ?
B19 C13 B23 B39 -105.9(2) . . . . ?
B19 C13 B32 B39 140.6(2) . . . . ?
B19 C13 B32 B46 101.3(2) . . . . ?
B19 C13 B32 B47 38.6(2) . . . . ?
B19 C13 B39 B23 102.7(2) . . . . ?
B19 C13 B39 B32 -37.6(2) . . . . ?
B19 C13 B39 B38 64.3(3) . . . . ?
B19 C13 B39 B46 1.4(3) . . . . ?
B19 B32 B39 C13 35.11(19) . . . . ?
B19 B32 B39 B23 0.1(3) . . . . ?
B19 B32 B39 B38 -62.4(3) . . . . ?
B19 B32 B39 B46 -100.2(2) . . . . ?
B19 B32 B46 B38 63.5(3) . . . . ?
B19 B32 B46 B39 100.9(2) . . . . ?
B19 B32 B46 B47 -37.4(2) . . . . ?
B19 B32 B46 B49 -0.2(3) . . . . ?
B19 B32 B47 B40 37.3(2) . . . . ?
B19 B32 B47 B46 137.6(2) . . . . ?
B19 B32 B47 B49 100.8(2) . . . . ?
B19 B40 B47 B32 -37.1(2) . . . . ?
B19 B40 B47 B46 -100.4(2) . . . . ?
B19 B40 B47 B49 -137.4(2) . . . . ?
B19 B40 B49 B34 -100.5(2) . . . . ?
B19 B40 B49 B38 -63.3(3) . . . . ?
B19 B40 B49 B46 0.4(3) . . . . ?
B19 B40 B49 B47 37.6(2) . . . . ?
B19 B47 B49 B34 -1.0(3) . . . . ?
B19 B47 B49 B38 62.1(3) . . . . ?
B19 B47 B49 B40 -38.2(2) . . . . ?
B19 B47 B49 B46 100.2(2) . . . . ?
C20 N3 C4 C22 -78.6(3) . . . . ?
C20 N3 C4 C27 99.5(3) . . . . ?
C20 N3 C12 C26 160.2(3) . . . . ?
C20 N3 C12 C30 -21.0(4) . . . . ?
C20 C21 C28 C43 -2.7(4) . . . . ?
C20 C29 C37 C43 -2.0(5) . . . . ?
C21 S1 C30 C12 28.3(3) . . . . ?
C21 S1 C30 C41 -156.4(3) . . . . ?
C21 C20 C29 C37 0.8(4) . . . . ?
C21 C28 C43 C37 1.5(5) . . . . ?
C22 C4 C27 C18 1.6(4) . . . . ?
B23 C11 C13 C2 106.4(2) . . . . ?
B23 C11 C13 B19 -144.4(2) . . . . ?
B23 C11 C13 B32 -106.0(2) . . . . ?
B23 C11 C13 B39 -38.5(2) . . . . ?
B23 C11 B19 C13 32.43(18) . . . . ?
B23 C11 B19 B32 -3.6(3) . . . . ?
B23 C11 B19 B40 -105.8(2) . . . . ?
B23 C11 B19 B47 -67.2(3) . . . . ?
B23 C11 B34 B38 38.0(2) . . . . ?
B23 C11 B34 B40 140.0(2) . . . . ?
B23 C11 B34 B49 100.9(2) . . . . ?
B23 C11 B40 B19 102.0(2) . . . . ?
B23 C11 B40 B34 -38.2(2) . . . . ?
B23 C11 B40 B47 63.8(3) . . . . ?
B23 C11 B40 B49 0.9(3) . . . . ?
B23 C13 B19 C11 -32.72(19) . . . . ?
B23 C13 B19 B32 105.9(2) . . . . ?
B23 C13 B19 B40 3.6(3) . . . . ?
B23 C13 B19 B47 66.7(2) . . . . ?
B23 C13 B32 B19 -102.6(2) . . . . ?
B23 C13 B32 B39 38.0(2) . . . . ?
B23 C13 B32 B46 -1.2(3) . . . . ?
B23 C13 B32 B47 -63.9(3) . . . . ?
B23 C13 B39 B32 -140.3(2) . . . . ?
B23 C13 B39 B38 -38.4(2) . . . . ?
B23 C13 B39 B46 -101.3(2) . . . . ?
B23 B34 B38 B39 37.2(2) . . . . ?
B23 B34 B38 B46 100.6(2) . . . . ?
B23 B34 B38 B49 137.5(2) . . . . ?
B23 B34 B40 C11 35.46(19) . . . . ?
B23 B34 B40 B19 0.2(3) . . . . ?
B23 B34 B40 B47 -62.5(3) . . . . ?
B23 B34 B40 B49 -100.1(2) . . . . ?
B23 B34 B49 B38 -37.4(2) . . . . ?
B23 B34 B49 B40 100.7(2) . . . . ?
B23 B34 B49 B46 0.0(3) . . . . ?
B23 B34 B49 B47 63.5(3) . . . . ?
B23 B38 B39 C13 38.3(2) . . . . ?
B23 B38 B39 B32 99.6(2) . . . . ?
B23 B38 B39 B46 137.1(2) . . . . ?
B23 B38 B46 B32 -0.7(3) . . . . ?
B23 B38 B46 B39 -38.3(2) . . . . ?
B23 B38 B46 B47 62.7(3) . . . . ?
B23 B38 B46 B49 100.8(2) . . . . ?
B23 B38 B49 B34 38.1(2) . . . . ?
B23 B38 B49 B40 0.8(3) . . . . ?
B23 B38 B49 B46 -100.3(2) . . . . ?
B23 B38 B49 B47 -62.2(3) . . . . ?
B23 B39 B46 B32 -100.2(2) . . . . ?
B23 B39 B46 B38 37.7(2) . . . . ?
B23 B39 B46 B47 -62.8(3) . . . . ?
B23 B39 B46 B49 1.0(3) . . . . ?
C24 S2 C15 C14 -38.2(2) . . . . ?
C24 S2 C15 C36 142.3(2) . . . . ?
C24 C7 C44 C48 -4.4(4) . . . . ?
C24 C33 C35 C48 -2.1(4) . . . . ?
C26 C12 C30 S1 170.5(2) . . . . ?
C26 C12 C30 C41 -4.7(4) . . . . ?
C26 C45 C50 C41 -2.0(5) . . . . ?
C27 C4 C22 C6 -1.6(4) . . . . ?
C29 C20 C21 S1 -172.1(2) . . . . ?
C29 C20 C21 C28 1.4(4) . . . . ?
C29 C37 C43 C28 0.8(5) . . . . ?
C30 S1 C21 C20 -27.1(3) . . . . ?
C30 S1 C21 C28 159.3(2) . . . . ?
C30 C12 C26 C45 2.9(4) . . . . ?
C30 C41 C50 C45 0.2(6) . . . . ?
C31 C14 C15 S2 -178.4(2) . . . . ?
C31 C14 C15 C36 1.1(4) . . . . ?
C31 C25 C42 C36 0.6(4) . . . . ?
B32 C13 B19 C11 -138.6(2) . . . . ?
B32 C13 B19 B40 -102.3(2) . . . . ?
B32 C13 B19 B47 -39.2(2) . . . . ?
B32 C13 B23 C11 100.4(2) . . . . ?
B32 C13 B23 B34 64.2(3) . . . . ?
B32 C13 B23 B38 0.8(3) . . . . ?
B32 C13 B23 B39 -38.2(2) . . . . ?
B32 C13 B39 B23 140.3(2) . . . . ?
B32 C13 B39 B38 102.0(2) . . . . ?
B32 C13 B39 B46 39.1(2) . . . . ?
B32 B19 B40 C11 -98.7(2) . . . . ?
B32 B19 B40 B34 -63.9(3) . . . . ?
B32 B19 B40 B47 37.5(2) . . . . ?
B32 B19 B40 B49 -0.5(3) . . . . ?
B32 B19 B47 B40 -138.7(2) . . . . ?
B32 B19 B47 B46 -37.6(2) . . . . ?
B32 B19 B47 B49 -100.6(3) . . . . ?
B32 B39 B46 B38 137.9(2) . . . . ?
B32 B39 B46 B47 37.4(2) . . . . ?
B32 B39 B46 B49 101.1(3) . . . . ?
B32 B46 B47 B19 37.7(2) . . . . ?
B32 B46 B47 B40 101.5(2) . . . . ?
B32 B46 B47 B49 138.6(2) . . . . ?
B32 B46 B49 B34 63.1(3) . . . . ?
B32 B46 B49 B38 100.3(2) . . . . ?
B32 B46 B49 B40 -0.1(3) . . . . ?
B32 B46 B49 B47 -37.2(2) . . . . ?
B32 B47 B49 B34 -64.3(3) . . . . ?
B32 B47 B49 B38 -1.2(3) . . . . ?
B32 B47 B49 B40 -101.5(2) . . . . ?
B32 B47 B49 B46 36.9(2) . . . . ?
C33 C35 C48 C44 1.6(4) . . . . ?
B34 C11 C13 C2 145.1(2) . . . . ?
B34 C11 C13 B19 -105.6(2) . . . . ?
B34 C11 C13 B23 38.8(2) . . . . ?
B34 C11 C13 B32 -67.2(3) . . . . ?
B34 C11 C13 B39 0.2(3) . . . . ?
B34 C11 B19 C13 100.2(2) . . . . ?
B34 C11 B19 B32 64.1(3) . . . . ?
B34 C11 B19 B40 -38.0(2) . . . . ?
B34 C11 B19 B47 0.6(3) . . . . ?
B34 C11 B23 C13 -138.3(2) . . . . ?
B34 C11 B23 B38 -38.7(2) . . . . ?
B34 C11 B23 B39 -102.1(2) . . . . ?
B34 C11 B40 B19 140.3(2) . . . . ?
B34 C11 B40 B47 102.0(2) . . . . ?
B34 C11 B40 B49 39.1(2) . . . . ?
B34 B23 B38 B39 -138.9(2) . . . . ?
B34 B23 B38 B46 -100.7(3) . . . . ?
B34 B23 B38 B49 -37.9(2) . . . . ?
B34 B23 B39 C13 -98.6(2) . . . . ?
B34 B23 B39 B32 -63.9(3) . . . . ?
B34 B23 B39 B38 37.3(2) . . . . ?
B34 B23 B39 B46 -1.0(3) . . . . ?
B34 B38 B39 C13 1.1(3) . . . . ?
B34 B38 B39 B23 -37.2(2) . . . . ?
B34 B38 B39 B32 62.4(3) . . . . ?
B34 B38 B39 B46 99.9(3) . . . . ?
B34 B38 B46 B32 -64.4(3) . . . . ?
B34 B38 B46 B39 -102.0(2) . . . . ?
B34 B38 B46 B47 -1.0(3) . . . . ?
B34 B38 B46 B49 37.1(2) . . . . ?
B34 B38 B49 B40 -37.3(2) . . . . ?
B34 B38 B49 B46 -138.4(2) . . . . ?
B34 B38 B49 B47 -100.3(2) . . . . ?
B34 B40 B47 B19 99.8(2) . . . . ?
B34 B40 B47 B32 62.7(3) . . . . ?
B34 B40 B47 B46 -0.6(3) . . . . ?
B34 B40 B47 B49 -37.6(2) . . . . ?
B34 B40 B49 B38 37.3(2) . . . . ?
B34 B40 B49 B46 100.9(3) . . . . ?
B34 B40 B49 B47 138.1(2) . . . . ?
B38 B23 B34 C11 136.3(2) . . . . ?
B38 B23 B34 B40 101.1(2) . . . . ?
B38 B23 B34 B49 37.9(2) . . . . ?
B38 B23 B39 C13 -135.9(2) . . . . ?
B38 B23 B39 B32 -101.2(2) . . . . ?
B38 B23 B39 B46 -38.3(2) . . . . ?
B38 B34 B40 C11 97.9(2) . . . . ?
B38 B34 B40 B19 62.6(3) . . . . ?
B38 B34 B40 B47 0.0(3) . . . . ?
B38 B34 B40 B49 -37.7(2) . . . . ?
B38 B34 B49 B40 138.0(2) . . . . ?
B38 B34 B49 B46 37.4(2) . . . . ?
B38 B34 B49 B47 100.8(3) . . . . ?
B38 B39 B46 B32 -137.9(2) . . . . ?
B38 B39 B46 B47 -100.5(3) . . . . ?
B38 B39 B46 B49 -36.8(2) . . . . ?
B38 B46 B47 B19 -62.8(3) . . . . ?
B38 B46 B47 B32 -100.5(2) . . . . ?
B38 B46 B47 B40 1.0(3) . . . . ?
B38 B46 B47 B49 38.1(2) . . . . ?
B38 B46 B49 B34 -37.1(2) . . . . ?
B38 B46 B49 B40 -100.4(2) . . . . ?
B38 B46 B49 B47 -137.4(2) . . . . ?
B39 C13 B19 C11 -100.6(2) . . . . ?
B39 C13 B19 B32 38.0(2) . . . . ?
B39 C13 B19 B40 -64.3(3) . . . . ?
B39 C13 B19 B47 -1.3(3) . . . . ?
B39 C13 B23 C11 138.6(2) . . . . ?
B39 C13 B23 B34 102.4(2) . . . . ?
B39 C13 B23 B38 39.0(2) . . . . ?
B39 C13 B32 B19 -140.6(2) . . . . ?
B39 C13 B32 B46 -39.2(2) . . . . ?
B39 C13 B32 B47 -101.9(2) . . . . ?
B39 B23 B34 C11 99.1(2) . . . . ?
B39 B23 B34 B38 -37.3(2) . . . . ?
B39 B23 B34 B40 63.8(3) . . . . ?
B39 B23 B34 B49 0.6(3) . . . . ?
B39 B23 B38 B34 138.9(2) . . . . ?
B39 B23 B38 B46 38.1(2) . . . . ?
B39 B23 B38 B49 100.9(3) . . . . ?
B39 B32 B46 B38 -37.4(2) . . . . ?
B39 B32 B46 B47 -138.3(2) . . . . ?
B39 B32 B46 B49 -101.1(3) . . . . ?
B39 B32 B47 B19 -100.3(2) . . . . ?
B39 B32 B47 B40 -63.0(3) . . . . ?
B39 B32 B47 B46 37.4(2) . . . . ?
B39 B32 B47 B49 0.5(3) . . . . ?
B39 B38 B46 B32 37.6(2) . . . . ?
B39 B38 B46 B47 101.0(2) . . . . ?
B39 B38 B46 B49 139.1(2) . . . . ?
B39 B38 B49 B34 101.8(2) . . . . ?
B39 B38 B49 B40 64.5(3) . . . . ?
B39 B38 B49 B46 -36.5(2) . . . . ?
B39 B38 B49 B47 1.5(3) . . . . ?
B39 B46 B47 B19 0.3(3) . . . . ?
B39 B46 B47 B32 -37.4(2) . . . . ?
B39 B46 B47 B40 64.1(3) . . . . ?
B39 B46 B47 B49 101.2(2) . . . . ?
B39 B46 B49 B34 -0.6(3) . . . . ?
B39 B46 B49 B38 36.5(2) . . . . ?
B39 B46 B49 B40 -63.8(3) . . . . ?
B39 B46 B49 B47 -100.9(2) . . . . ?
B40 C11 C13 C2 -147.9(2) . . . . ?
B40 C11 C13 B19 -38.7(2) . . . . ?
B40 C11 C13 B23 105.7(2) . . . . ?
B40 C11 C13 B32 -0.3(3) . . . . ?
B40 C11 C13 B39 67.2(3) . . . . ?
B40 C11 B19 C13 138.2(2) . . . . ?
B40 C11 B19 B32 102.2(2) . . . . ?
B40 C11 B19 B47 38.6(2) . . . . ?
B40 C11 B23 C13 -100.0(2) . . . . ?
B40 C11 B23 B34 38.3(2) . . . . ?
B40 C11 B23 B38 -0.4(3) . . . . ?
B40 C11 B23 B39 -63.8(3) . . . . ?
B40 C11 B34 B23 -140.0(2) . . . . ?
B40 C11 B34 B38 -102.0(2) . . . . ?
B40 C11 B34 B49 -39.0(2) . . . . ?
B40 B19 B32 C13 98.5(2) . . . . ?
B40 B19 B32 B39 63.8(3) . . . . ?
B40 B19 B32 B46 0.4(3) . . . . ?
B40 B19 B32 B47 -37.3(2) . . . . ?
B40 B19 B47 B32 138.7(2) . . . . ?
B40 B19 B47 B46 101.1(3) . . . . ?
B40 B19 B47 B49 38.0(2) . . . . ?
B40 B34 B38 B23 -100.0(2) . . . . ?
B40 B34 B38 B39 -62.8(3) . . . . ?
B40 B34 B38 B46 0.6(3) . . . . ?
B40 B34 B38 B49 37.5(2) . . . . ?
B40 B34 B49 B38 -138.0(2) . . . . ?
B40 B34 B49 B46 -100.7(3) . . . . ?
B40 B34 B49 B47 -37.2(2) . . . . ?
B40 B47 B49 B34 37.2(2) . . . . ?
B40 B47 B49 B38 100.3(2) . . . . ?
B40 B47 B49 B46 138.4(2) . . . . ?
C42 C25 C31 C14 -0.8(4) . . . . ?
C44 C7 C24 S2 -174.0(2) . . . . ?
C44 C7 C24 C33 3.9(4) . . . . ?
B46 B32 B39 C13 135.3(2) . . . . ?
B46 B32 B39 B23 100.3(2) . . . . ?
B46 B32 B39 B38 37.8(2) . . . . ?
B46 B32 B47 B19 -137.6(2) . . . . ?
B46 B32 B47 B40 -100.4(3) . . . . ?
B46 B32 B47 B49 -36.9(2) . . . . ?
B46 B38 B39 C13 -98.8(2) . . . . ?
B46 B38 B39 B23 -137.1(2) . . . . ?
B46 B38 B39 B32 -37.5(2) . . . . ?
B46 B38 B49 B34 138.4(2) . . . . ?
B46 B38 B49 B40 101.1(2) . . . . ?
B46 B38 B49 B47 38.0(2) . . . . ?
B46 B47 B49 B34 -101.2(3) . . . . ?
B46 B47 B49 B38 -38.1(2) . . . . ?
B46 B47 B49 B40 -138.4(2) . . . . ?
B47 B19 B32 C13 135.8(2) . . . . ?
B47 B19 B32 B39 101.0(2) . . . . ?
B47 B19 B32 B46 37.7(2) . . . . ?
B47 B19 B40 C11 -136.2(2) . . . . ?
B47 B19 B40 B34 -101.4(2) . . . . ?
B47 B19 B40 B49 -38.0(2) . . . . ?
B47 B32 B39 C13 97.9(2) . . . . ?
B47 B32 B39 B23 62.9(3) . . . . ?
B47 B32 B39 B38 0.4(3) . . . . ?
B47 B32 B39 B46 -37.4(2) . . . . ?
B47 B32 B46 B38 100.9(3) . . . . ?
B47 B32 B46 B39 138.3(2) . . . . ?
B47 B32 B46 B49 37.2(2) . . . . ?
B47 B40 B49 B34 -138.1(2) . . . . ?
B47 B40 B49 B38 -100.8(3) . . . . ?
B47 B40 B49 B46 -37.2(2) . . . . ?
B47 B46 B49 B34 100.3(2) . . . . ?
B47 B46 B49 B38 137.4(2) . . . . ?
B47 B46 B49 B40 37.1(2) . . . . ?
B49 B34 B38 B23 -137.5(2) . . . . ?
B49 B34 B38 B39 -100.3(3) . . . . ?
B49 B34 B38 B46 -36.9(2) . . . . ?
B49 B34 B40 C11 135.6(2) . . . . ?
B49 B34 B40 B19 100.3(2) . . . . ?
B49 B34 B40 B47 37.6(2) . . . . ?
B49 B38 B39 C13 -62.5(3) . . . . ?
B49 B38 B39 B23 -100.8(2) . . . . ?
B49 B38 B39 B32 -1.2(3) . . . . ?
B49 B38 B39 B46 36.4(2) . . . . ?
B49 B38 B46 B32 -101.6(3) . . . . ?
B49 B38 B46 B39 -139.1(2) . . . . ?
B49 B38 B46 B47 -38.1(2) . . . . ?
B49 B40 B47 B19 137.4(2) . . . . ?
B49 B40 B47 B32 100.3(3) . . . . ?
B49 B40 B47 B46 37.0(2) . . . . ?
B49 B46 B47 B19 -100.9(2) . . . . ?
B49 B46 B47 B32 -138.6(2) . . . . ?
B49 B46 B47 B40 -37.2(2) . . . . ?
