# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2118110'
loop_
_audit_author_name
_audit_author_address
'Xiaodong Yang'
;xianjiaotong University
China
;
_audit_update_record             
;
2021-10-27 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;
_audit_creation_date             2021-09-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C38 H34 B10 N2 O2), C H2 Cl2'
_chemical_formula_sum            'C77 H70 B20 Cl2 N4 O4'
_chemical_formula_weight         1402.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.168(10)
_cell_length_b                   15.529(10)
_cell_length_c                   17.352(11)
_cell_angle_alpha                65.517(9)
_cell_angle_beta                 76.901(10)
_cell_angle_gamma                82.058(10)
_cell_volume                     3618(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3091
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.253
_cell_measurement_theta_min      2.304
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0968
_diffrn_reflns_av_unetI/netI     0.1391
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35568
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.524
_diffrn_reflns_theta_max         25.524
_diffrn_reflns_theta_min         1.443
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  SuperNova,
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           25.0
_diffrn_source_power             1.125
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5920
_reflns_number_total             13218
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.729
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         13218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1795
_refine_ls_R_factor_gt           0.0756
_refine_ls_restrained_S_all      0.847
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2110
_refine_ls_wR_factor_ref         0.2967
_refine_special_details          ?
_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:
 C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C28(H28), C34(H34), C36(H36), C37(H37), C38(H38), C42(H42),
 C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C52(H52),
  C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C61(H61),
 C62(H62), C63(H63), C64(H64), C66(H66), C67(H67), C68(H68), C69(H69), C71(H71),
  C72(H72), C73(H73), C76(H76), C77(H77), C80(H80), C82(H82), C83(H83),
 C84(H84), C86(H86), C88(H88), C89(H89), C90(H90), C92(H92), C93(H93), C94(H94),
  C95(H95), C98(H98), C99(H99)
2.c Boron cage BH refined with riding coordinates:
 B60(H60), B65(H65), B70(H70), B74(H74), B75(H75), B78(H78), B79(H79),
 B81(H81), B85(H85), B87(H87), B91(H91), B96(H96), B97(H97), B100(H100),
 B101(H101), B102(H102), B103(H103), B104(H104), B105(H105), B106(H106)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.3649(2) 0.6887(2) 0.1838(2) 0.0417(9) Uani 1 1 d . . . . .
O4 O 0.6665(2) 0.9575(3) 0.4356(2) 0.0476(10) Uani 1 1 d . . . . .
O5 O 0.0967(3) 1.1747(2) 0.2566(2) 0.0484(10) Uani 1 1 d . . . . .
N6 N 0.3367(3) 0.8867(3) 0.1233(3) 0.0409(11) Uani 1 1 d . . . . .
O7 O 0.3554(3) 1.4437(3) 0.5557(2) 0.0493(10) Uani 1 1 d . . . . .
N8 N 0.2352(3) 1.5641(3) 0.4565(3) 0.0417(11) Uani 1 1 d . . . . .
N9 N 0.0427(3) 1.3618(3) 0.2384(3) 0.0466(12) Uani 1 1 d . . . . .
C10 C 0.7053(3) 1.0409(4) 0.3752(3) 0.0353(12) Uani 1 1 d . . . . .
C11 C 0.4369(3) 1.2710(3) 0.1072(3) 0.0293(11) Uani 1 1 d . . . . .
C12 C 0.6607(3) 1.1064(4) 0.3112(3) 0.0357(12) Uani 1 1 d . . . . .
C13 C 0.2972(3) 1.5050(3) 0.4235(3) 0.0375(12) Uani 1 1 d . . . . .
N14 N 0.5725(3) 1.0896(3) 0.3089(3) 0.0448(12) Uani 1 1 d . . . . .
C15 C 0.3022(3) 0.8358(3) 0.0863(3) 0.0338(12) Uani 1 1 d . . . . .
C16 C 0.3188(3) 0.7380(3) 0.1163(3) 0.0360(12) Uani 1 1 d . . . . .
C17 C 0.5298(3) 1.0078(4) 0.3734(3) 0.0353(12) Uani 1 1 d . . . . .
C18 C 0.1653(4) 1.6208(3) 0.4116(3) 0.0366(12) Uani 1 1 d . . . . .
C19 C -0.0195(3) 1.3820(4) 0.1124(3) 0.0380(12) Uani 1 1 d . . . . .
H19 H -0.0373 1.4448 0.1030 0.046 Uiso 1 1 calc R U . . .
C20 C 0.3886(3) 1.3384(3) 0.0370(3) 0.0306(11) Uani 1 1 d . . . . .
C21 C 0.0243(3) 1.3280(3) 0.1805(3) 0.0356(12) Uani 1 1 d . . . . .
C22 C 0.5783(3) 0.9436(4) 0.4349(3) 0.0353(12) Uani 1 1 d . . . . .
C23 C 0.3220(3) 1.1860(3) 0.0278(3) 0.0301(11) Uani 1 1 d . . . . .
C24 C 0.1022(4) 1.3075(4) 0.2951(3) 0.0398(13) Uani 1 1 d . . . . .
C25 C 0.0514(3) 1.2350(4) 0.1906(3) 0.0377(12) Uani 1 1 d . . . . .
C26 C 0.3219(3) 1.2918(3) -0.0043(3) 0.0289(11) Uani 1 1 d . . . . .
C27 C 0.3603(4) 1.4468(4) 0.4733(3) 0.0405(13) Uani 1 1 d . . . . .
C28 C 0.5132(3) 1.2142(4) 0.0920(3) 0.0363(12) Uani 1 1 d . . . . .
H28 H 0.5349 1.2168 0.0365 0.044 Uiso 1 1 calc R U . . .
C29 C 0.3289(3) 0.9882(3) 0.0885(3) 0.0366(12) Uani 1 1 d . . . . .
C30 C -0.0560(3) 1.6337(4) 0.2274(3) 0.0355(12) Uani 1 1 d . . . . .
C31 C 0.2621(3) 1.5891(4) 0.5172(3) 0.0373(12) Uani 1 1 d . . . . .
C32 C 0.0094(4) 1.4548(4) 0.2342(3) 0.0378(12) Uani 1 1 d . . . . .
C33 C 0.4117(3) 0.7415(3) 0.2087(3) 0.0354(12) Uani 1 1 d . . . . .
C34 C 0.4522(4) 1.2082(4) 0.2567(3) 0.0419(13) Uani 1 1 d . . . . .
H34 H 0.4319 1.2066 0.3120 0.050 Uiso 1 1 calc R U . . .
C35 C 0.3992(3) 0.8392(3) 0.1792(3) 0.0352(12) Uani 1 1 d . . . . .
C36 C 0.2862(4) 0.6850(4) 0.0819(4) 0.0421(13) Uani 1 1 d . . . . .
H36 H 0.2980 0.6198 0.1025 0.050 Uiso 1 1 calc R U . . .
C37 C 0.7914(4) 1.0543(4) 0.3800(3) 0.0425(13) Uani 1 1 d . . . . .
H37 H 0.8192 1.0098 0.4239 0.051 Uiso 1 1 calc R U . . .
C38 C 0.2364(4) 0.7293(4) 0.0174(4) 0.0498(15) Uani 1 1 d . . . . .
H38 H 0.2156 0.6939 -0.0063 0.060 Uiso 1 1 calc R U . . .
C39 C -0.0498(3) 1.7804(3) 0.2785(3) 0.0324(11) Uani 1 1 d . . . . .
C40 C 0.0260(3) 1.7254(3) 0.3258(3) 0.0331(12) Uani 1 1 d . . . . .
C41 C 0.5280(3) 1.1517(4) 0.2404(3) 0.0389(13) Uani 1 1 d . . . . .
C42 C -0.0374(4) 1.3444(4) 0.0579(4) 0.0445(14) Uani 1 1 d . . . . .
H42 H -0.0671 1.3819 0.0128 0.053 Uiso 1 1 calc R U . . .
C43 C 0.3233(3) 1.5268(4) 0.5673(3) 0.0397(13) Uani 1 1 d . . . . .
C44 C 0.5566(3) 1.1544(4) 0.1579(3) 0.0411(13) Uani 1 1 d . . . . .
H44 H 0.6056 1.1154 0.1469 0.049 Uiso 1 1 calc R U . . .
C45 C 0.3759(4) 1.0419(4) 0.0072(3) 0.0387(13) Uani 1 1 d . . . . .
H45 H 0.4102 1.0119 -0.0271 0.046 Uiso 1 1 calc R U . . .
C46 C 0.2501(3) 0.8784(4) 0.0226(3) 0.0392(13) Uani 1 1 d . . . . .
H46 H 0.2368 0.9434 0.0028 0.047 Uiso 1 1 calc R U . . .
C47 C 0.3651(4) 1.4428(4) 0.3158(4) 0.0476(14) Uani 1 1 d . . . . .
H47 H 0.3665 1.4407 0.2627 0.057 Uiso 1 1 calc R U . . .
C48 C 0.2765(4) 1.0345(4) 0.1379(3) 0.0421(13) Uani 1 1 d . . . . .
H48 H 0.2430 0.9994 0.1915 0.050 Uiso 1 1 calc R U . . .
C49 C 0.2174(4) 0.8257(4) -0.0121(4) 0.0433(13) Uani 1 1 d . . . . .
H49 H 0.1828 0.8553 -0.0550 0.052 Uiso 1 1 calc R U . . .
C50 C 0.0333(3) 1.1961(4) 0.1372(4) 0.0424(13) Uani 1 1 d . . . . .
H50 H 0.0510 1.1334 0.1461 0.051 Uiso 1 1 calc R U . . .
C51 C 0.1311(4) 1.2161(4) 0.3009(3) 0.0407(13) Uani 1 1 d . . . . .
C52 C 0.4416(4) 0.9870(4) 0.3784(4) 0.0436(14) Uani 1 1 d . . . . .
H52 H 0.4077 1.0286 0.3383 0.052 Uiso 1 1 calc R U . . .
C53 C -0.0938(3) 1.7309(4) 0.2245(3) 0.0363(12) Uani 1 1 d . . . . .
C54 C 0.4073(4) 1.2664(4) 0.1911(3) 0.0412(13) Uani 1 1 d . . . . .
H54 H 0.3565 1.3031 0.2030 0.049 Uiso 1 1 calc R U . . .
C55 C 0.5421(4) 0.8626(4) 0.4964(3) 0.0418(13) Uani 1 1 d . . . . .
H55 H 0.5765 0.8199 0.5356 0.050 Uiso 1 1 calc R U . . .
C56 C 0.4534(4) 0.8426(4) 0.5012(4) 0.0481(14) Uani 1 1 d . . . . .
H56 H 0.4284 0.7873 0.5439 0.058 Uiso 1 1 calc R U . . .
C57 C 0.3722(3) 1.1399(3) -0.0232(3) 0.0354(12) Uani 1 1 d . . . . .
H57 H 0.4034 1.1752 -0.0781 0.043 Uiso 1 1 calc R U . . .
C58 C -0.0117(3) 1.2524(4) 0.0702(4) 0.0447(14) Uani 1 1 d . . . . .
H58 H -0.0243 1.2274 0.0338 0.054 Uiso 1 1 calc R U . . .
C59 C 0.3171(4) 1.6258(4) 0.6436(3) 0.0466(14) Uani 1 1 d . . . . .
H59 H 0.3341 1.6380 0.6861 0.056 Uiso 1 1 calc R U . . .
B60 B 0.4229(4) 1.3422(4) -0.0651(3) 0.0308(13) Uani 1 1 d . . . . .
H60 H 0.4825 1.3005 -0.0831 0.037 Uiso 1 1 calc R U . . .
C61 C 0.0322(4) 1.6201(4) 0.1872(3) 0.0383(12) Uani 1 1 d . . . . .
H61 H 0.0696 1.6711 0.1583 0.046 Uiso 1 1 calc R U . . .
C62 C 0.7063(4) 1.1864(4) 0.2521(3) 0.0405(13) Uani 1 1 d . . . . .
H62 H 0.6778 1.2322 0.2094 0.049 Uiso 1 1 calc R U . . .
C63 C 0.4699(4) 0.6914(4) 0.2650(3) 0.0468(14) Uani 1 1 d . . . . .
H63 H 0.4763 0.6257 0.2847 0.056 Uiso 1 1 calc R U . . .
C64 C 0.3001(4) 1.5008(4) 0.3449(3) 0.0408(13) Uani 1 1 d . . . . .
H64 H 0.2582 1.5372 0.3110 0.049 Uiso 1 1 calc R U . . .
B65 B 0.4349(4) 1.4393(4) -0.0414(4) 0.0353(14) Uani 1 1 d . . . . .
H65 H 0.5018 1.4621 -0.0453 0.042 Uiso 1 1 calc R U . . .
C66 C 0.4492(4) 0.8858(4) 0.2070(4) 0.0451(14) Uani 1 1 d . . . . .
H66 H 0.4420 0.9513 0.1884 0.054 Uiso 1 1 calc R U . . .
C67 C 0.2587(4) 1.6887(4) 0.5930(4) 0.0487(15) Uani 1 1 d . . . . .
H67 H 0.2373 1.7439 0.6014 0.058 Uiso 1 1 calc R U . . .
C68 C 0.3497(4) 1.5448(4) 0.6304(3) 0.0468(14) Uani 1 1 d . . . . .
H68 H 0.3894 1.5022 0.6637 0.056 Uiso 1 1 calc R U . . .
C69 C 0.5093(4) 0.8371(4) 0.2616(4) 0.0496(15) Uani 1 1 d . . . . .
H69 H 0.5434 0.8700 0.2778 0.059 Uiso 1 1 calc R U . . .
B70 B 0.2394(4) 1.4635(4) -0.0030(4) 0.0390(15) Uani 1 1 d . . . . .
H70 H 0.1795 1.5025 0.0183 0.047 Uiso 1 1 calc R U . . .
C71 C 0.2736(4) 1.1321(3) 0.1083(3) 0.0408(13) Uani 1 1 d . . . . .
H71 H 0.2389 1.1619 0.1426 0.049 Uiso 1 1 calc R U . . .
C72 C 0.7943(4) 1.1986(4) 0.2562(4) 0.0485(15) Uani 1 1 d . . . . .
H72 H 0.8245 1.2516 0.2152 0.058 Uiso 1 1 calc R U . . .
C73 C 0.4269(4) 1.3889(4) 0.3653(4) 0.0480(14) Uani 1 1 d . . . . .
H73 H 0.4706 1.3509 0.3455 0.058 Uiso 1 1 calc R U . . .
B74 B 0.3238(4) 1.3635(4) -0.1109(4) 0.0349(14) Uani 1 1 d . . . . .
H74 H 0.3192 1.3376 -0.1599 0.042 Uiso 1 1 calc R U . . .
B75 B 0.3928(4) 1.4585(4) -0.1349(4) 0.0364(14) Uani 1 1 d . . . . .
H75 H 0.4325 1.4943 -0.1999 0.044 Uiso 1 1 calc R U . . .
C76 C 0.0644(4) 1.5320(4) 0.1899(3) 0.0419(13) Uani 1 1 d . . . . .
H76 H 0.1230 1.5237 0.1622 0.050 Uiso 1 1 calc R U . . .
C77 C 0.1848(4) 1.6928(4) 0.3320(4) 0.0449(14) Uani 1 1 d . . . . .
H77 H 0.2448 1.7074 0.3066 0.054 Uiso 1 1 calc R U . . .
B78 B 0.3407(4) 1.4429(4) 0.0388(4) 0.0337(13) Uani 1 1 d . . . . .
H78 H 0.3467 1.4686 0.0876 0.040 Uiso 1 1 calc R U . . .
B79 B 0.3405(4) 1.5213(4) -0.0695(4) 0.0396(15) Uani 1 1 d . . . . .
H79 H 0.3458 1.5982 -0.0918 0.048 Uiso 1 1 calc R U . . .
C80 C 0.2313(4) 1.6711(4) 0.5298(3) 0.0436(14) Uani 1 1 d . . . . .
H80 H 0.1924 1.7145 0.4961 0.052 Uiso 1 1 calc R U . . .
B81 B -0.0260(4) 1.8270(4) 0.1662(4) 0.0374(14) Uani 1 1 d . . . . .
H81 H 0.0417 1.8227 0.1279 0.045 Uiso 1 1 calc R U . . .
C82 C 0.4037(4) 0.9052(4) 0.4425(4) 0.0480(14) Uani 1 1 d . . . . .
H82 H 0.3445 0.8928 0.4456 0.058 Uiso 1 1 calc R U . . .
C83 C 0.4249(4) 1.3905(4) 0.4448(4) 0.0514(15) Uani 1 1 d . . . . .
H83 H 0.4669 1.3538 0.4784 0.062 Uiso 1 1 calc R U . . .
C84 C 0.1906(4) 1.1609(4) 0.3531(4) 0.0541(16) Uani 1 1 d . . . . .
H84 H 0.2098 1.1007 0.3549 0.065 Uiso 1 1 calc R U . . .
B85 B 0.2723(4) 1.4743(4) -0.1118(4) 0.0407(15) Uani 1 1 d . . . . .
H85 H 0.2337 1.5211 -0.1616 0.049 Uiso 1 1 calc R U . . .
C86 C 0.1150(4) 1.7446(4) 0.2885(3) 0.0425(13) Uani 1 1 d . . . . .
H86 H 0.1291 1.7924 0.2339 0.051 Uiso 1 1 calc R U . . .
B87 B 0.2289(4) 1.3661(4) -0.0295(4) 0.0366(14) Uani 1 1 d . . . . .
H87 H 0.1628 1.3416 -0.0257 0.044 Uiso 1 1 calc R U . . .
C88 C 0.8367(4) 1.1331(4) 0.3204(4) 0.0486(14) Uani 1 1 d . . . . .
H88 H 0.8951 1.1419 0.3235 0.058 Uiso 1 1 calc R U . . .
C89 C 0.0756(4) 1.6047(4) 0.4515(4) 0.0494(15) Uani 1 1 d . . . . .
H89 H 0.0616 1.5585 0.5071 0.059 Uiso 1 1 calc R U . . .
C90 C 0.0066(4) 1.6570(4) 0.4091(4) 0.0481(15) Uani 1 1 d . . . . .
H90 H -0.0534 1.6463 0.4367 0.058 Uiso 1 1 calc R U . . .
B91 B -0.1567(4) 1.7368(5) 0.3189(4) 0.0391(15) Uani 1 1 d . . . . .
H91 H -0.1733 1.6738 0.3789 0.047 Uiso 1 1 calc R U . . .
C92 C 0.1342(4) 1.3407(4) 0.3466(4) 0.0515(15) Uani 1 1 d . . . . .
H92 H 0.1157 1.4012 0.3445 0.062 Uiso 1 1 calc R U . . .
C93 C -0.1101(4) 1.5568(4) 0.2703(4) 0.0487(15) Uani 1 1 d . . . . .
H93 H -0.1692 1.5650 0.2971 0.058 Uiso 1 1 calc R U . . .
C94 C 0.5189(4) 0.7392(4) 0.2923(4) 0.0568(17) Uani 1 1 d . . . . .
H94 H 0.5576 0.7059 0.3306 0.068 Uiso 1 1 calc R U . . .
C95 C -0.0778(4) 1.4688(4) 0.2738(4) 0.0537(16) Uani 1 1 d . . . . .
H95 H -0.1151 1.4178 0.3032 0.064 Uiso 1 1 calc R U . . .
B96 B 0.2708(4) 1.3473(4) 0.0645(4) 0.0321(13) Uani 1 1 d . . . . .
H96 H 0.2324 1.3096 0.1298 0.038 Uiso 1 1 calc R U . . .
B97 B -0.1323(4) 1.8446(4) 0.3199(4) 0.0415(16) Uani 1 1 d . . . . .
H97 H -0.1339 1.8523 0.3804 0.050 Uiso 1 1 calc R U . . .
C98 C 0.2217(4) 1.1958(5) 0.4032(4) 0.0602(18) Uani 1 1 d . . . . .
H98 H 0.2622 1.1590 0.4386 0.072 Uiso 1 1 calc R U . . .
C99 C 0.1929(4) 1.2853(5) 0.4007(4) 0.0613(18) Uani 1 1 d . . . . .
H99 H 0.2130 1.3081 0.4352 0.074 Uiso 1 1 calc R U . . .
B100 B -0.0512(5) 1.9005(4) 0.2247(4) 0.0421(15) Uani 1 1 d . . . . .
H100 H 0.0000 1.9448 0.2238 0.051 Uiso 1 1 calc R U . . .
B101 B -0.1274(4) 1.8172(5) 0.1341(4) 0.0469(17) Uani 1 1 d . . . . .
H101 H -0.1259 1.8071 0.0747 0.056 Uiso 1 1 calc R U . . .
B102 B -0.1012(5) 1.9269(5) 0.1325(4) 0.0487(17) Uani 1 1 d . . . . .
H102 H -0.0828 1.9885 0.0717 0.058 Uiso 1 1 calc R U . . .
B103 B -0.2326(5) 1.8371(5) 0.2871(4) 0.0489(17) Uani 1 1 d . . . . .
H103 H -0.2997 1.8409 0.3266 0.059 Uiso 1 1 calc R U . . .
B104 B -0.1673(5) 1.9391(5) 0.2274(4) 0.0506(18) Uani 1 1 d . . . . .
H104 H -0.1918 2.0091 0.2276 0.061 Uiso 1 1 calc R U . . .
B105 B -0.2075(4) 1.7626(5) 0.2285(4) 0.0512(18) Uani 1 1 d . . . . .
H105 H -0.2580 1.7170 0.2303 0.061 Uiso 1 1 calc R U . . .
B106 B -0.2143(5) 1.8868(5) 0.1720(5) 0.0549(19) Uani 1 1 d . . . . .
H106 H -0.2696 1.9227 0.1368 0.066 Uiso 1 1 calc R U . . .
Cl1 Cl 0.17349(15) 0.91300(14) 0.36984(14) 0.0965(7) Uani 1 1 d . . . . .
Cl2 Cl 0.01350(17) 0.86830(18) 0.50216(17) 0.1110(8) Uiso 1 1 d . . . . .
C1 C 0.0597(5) 0.9441(5) 0.3981(5) 0.082(2) Uiso 1 1 d . . . . .
H1A H 0.0541 1.0086 0.3944 0.098 Uiso 1 1 calc R U . . .
H1B H 0.0262 0.9415 0.3577 0.098 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 C16 1.389(6) . ?
O3 C33 1.399(6) . ?
O4 C10 1.388(6) . ?
O4 C22 1.389(6) . ?
O5 C25 1.397(6) . ?
O5 C51 1.400(6) . ?
N6 C15 1.414(6) . ?
N6 C29 1.433(6) . ?
N6 C35 1.418(6) . ?
O7 C27 1.395(6) . ?
O7 C43 1.393(6) . ?
N8 C13 1.416(6) . ?
N8 C18 1.434(6) . ?
N8 C31 1.415(6) . ?
N9 C21 1.403(6) . ?
N9 C24 1.413(6) . ?
N9 C32 1.440(7) . ?
C10 C12 1.392(7) . ?
C10 C37 1.377(7) . ?
C11 C20 1.500(6) . ?
C11 C28 1.400(7) . ?
C11 C54 1.398(7) . ?
C12 N14 1.411(7) . ?
C12 C62 1.390(7) . ?
C13 C27 1.403(7) . ?
C13 C64 1.382(7) . ?
N14 C17 1.416(6) . ?
N14 C41 1.426(6) . ?
C15 C16 1.392(7) . ?
C15 C46 1.390(7) . ?
C16 C36 1.389(7) . ?
C17 C22 1.395(7) . ?
C17 C52 1.394(7) . ?
C18 C77 1.368(7) . ?
C18 C89 1.385(7) . ?
C19 H19 0.9300 . ?
C19 C21 1.386(7) . ?
C19 C42 1.389(7) . ?
C20 C26 1.738(6) . ?
C20 B60 1.709(7) . ?
C20 B65 1.705(7) . ?
C20 B78 1.695(7) . ?
C20 B96 1.743(7) . ?
C21 C25 1.395(7) . ?
C22 C55 1.355(7) . ?
C23 C26 1.500(6) . ?
C23 C57 1.395(6) . ?
C23 C71 1.388(7) . ?
C24 C51 1.396(7) . ?
C24 C92 1.395(7) . ?
C25 C50 1.387(7) . ?
C26 B60 1.729(7) . ?
C26 B74 1.714(7) . ?
C26 B87 1.710(7) . ?
C26 B96 1.738(7) . ?
C27 C83 1.368(7) . ?
C28 H28 0.9300 . ?
C28 C44 1.376(7) . ?
C29 C45 1.389(7) . ?
C29 C48 1.388(7) . ?
C30 C53 1.523(7) . ?
C30 C61 1.393(7) . ?
C30 C93 1.383(7) . ?
C31 C43 1.405(7) . ?
C31 C80 1.382(7) . ?
C32 C76 1.395(7) . ?
C32 C95 1.378(8) . ?
C33 C35 1.387(7) . ?
C33 C63 1.382(7) . ?
C34 H34 0.9300 . ?
C34 C41 1.397(7) . ?
C34 C54 1.380(7) . ?
C35 C66 1.393(7) . ?
C36 H36 0.9300 . ?
C36 C38 1.378(8) . ?
C37 H37 0.9300 . ?
C37 C88 1.379(8) . ?
C38 H38 0.9300 . ?
C38 C49 1.378(8) . ?
C39 C40 1.517(6) . ?
C39 C53 1.713(7) . ?
C39 B81 1.741(8) . ?
C39 B91 1.724(8) . ?
C39 B97 1.709(7) . ?
C39 B100 1.705(8) . ?
C40 C86 1.373(7) . ?
C40 C90 1.387(7) . ?
C41 C44 1.383(7) . ?
C42 H42 0.9300 . ?
C42 C58 1.367(7) . ?
C43 C68 1.385(7) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C45 C57 1.386(7) . ?
C46 H46 0.9300 . ?
C46 C49 1.392(7) . ?
C47 H47 0.9300 . ?
C47 C64 1.395(7) . ?
C47 C73 1.367(8) . ?
C48 H48 0.9300 . ?
C48 C71 1.381(7) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C50 C58 1.391(7) . ?
C51 C84 1.372(7) . ?
C52 H52 0.9300 . ?
C52 C82 1.386(8) . ?
C53 B81 1.735(8) . ?
C53 B91 1.730(7) . ?
C53 B101 1.717(8) . ?
C53 B105 1.720(8) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C55 C56 1.398(8) . ?
C56 H56 0.9300 . ?
C56 C82 1.370(8) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C59 C67 1.382(8) . ?
C59 C68 1.377(8) . ?
B60 H60 1.1000 . ?
B60 B65 1.761(8) . ?
B60 B74 1.785(8) . ?
B60 B75 1.774(8) . ?
C61 H61 0.9300 . ?
C61 C76 1.374(7) . ?
C62 H62 0.9300 . ?
C62 C72 1.395(7) . ?
C63 H63 0.9300 . ?
C63 C94 1.388(8) . ?
C64 H64 0.9300 . ?
B65 H65 1.1000 . ?
B65 B75 1.773(8) . ?
B65 B78 1.767(8) . ?
B65 B79 1.791(9) . ?
C66 H66 0.9300 . ?
C66 C69 1.381(7) . ?
C67 H67 0.9300 . ?
C67 C80 1.393(7) . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
C69 C94 1.385(8) . ?
B70 H70 1.1000 . ?
B70 B78 1.778(8) . ?
B70 B79 1.790(9) . ?
B70 B85 1.781(9) . ?
B70 B87 1.789(8) . ?
B70 B96 1.767(8) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C72 C88 1.377(8) . ?
C73 H73 0.9300 . ?
C73 C83 1.382(8) . ?
B74 H74 1.1000 . ?
B74 B75 1.778(8) . ?
B74 B85 1.784(8) . ?
B74 B87 1.781(9) . ?
B75 H75 1.1000 . ?
B75 B79 1.779(9) . ?
B75 B85 1.784(9) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C77 C86 1.400(7) . ?
B78 H78 1.1000 . ?
B78 B79 1.765(8) . ?
B78 B96 1.788(8) . ?
B79 H79 1.1000 . ?
B79 B85 1.770(9) . ?
C80 H80 0.9300 . ?
B81 H81 1.1000 . ?
B81 B100 1.772(8) . ?
B81 B101 1.795(9) . ?
B81 B102 1.764(8) . ?
C82 H82 0.9300 . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C84 C98 1.385(9) . ?
B85 H85 1.1000 . ?
B85 B87 1.785(8) . ?
C86 H86 0.9300 . ?
B87 H87 1.1000 . ?
B87 B96 1.782(8) . ?
C88 H88 0.9300 . ?
C89 H89 0.9300 . ?
C89 C90 1.384(7) . ?
C90 H90 0.9300 . ?
B91 H91 1.1000 . ?
B91 B97 1.771(9) . ?
B91 B103 1.771(9) . ?
B91 B105 1.777(8) . ?
C92 H92 0.9300 . ?
C92 C99 1.383(8) . ?
C93 H93 0.9300 . ?
C93 C95 1.369(8) . ?
C94 H94 0.9300 . ?
C95 H95 0.9300 . ?
B96 H96 1.1000 . ?
B97 H97 1.1000 . ?
B97 B100 1.784(10) . ?
B97 B103 1.774(9) . ?
B97 B104 1.797(9) . ?
C98 H98 0.9300 . ?
C98 C99 1.384(9) . ?
C99 H99 0.9300 . ?
B100 H100 1.1000 . ?
B100 B102 1.794(9) . ?
B100 B104 1.776(9) . ?
B101 H101 1.1000 . ?
B101 B102 1.790(10) . ?
B101 B105 1.764(10) . ?
B101 B106 1.771(9) . ?
B102 H102 1.1000 . ?
B102 B104 1.791(9) . ?
B102 B106 1.791(11) . ?
B103 H103 1.1000 . ?
B103 B104 1.781(11) . ?
B103 B105 1.788(9) . ?
B103 B106 1.787(10) . ?
B104 H104 1.1000 . ?
B104 B106 1.792(10) . ?
B105 H105 1.1000 . ?
B105 B106 1.765(11) . ?
B106 H106 1.1000 . ?
Cl1 C1 1.741(8) . ?
Cl2 C1 1.741(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?

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
C16 O3 C33 117.5(4) . . ?
C10 O4 C22 118.0(4) . . ?
C25 O5 C51 117.2(4) . . ?
C15 N6 C29 120.6(4) . . ?
C15 N6 C35 118.6(4) . . ?
C35 N6 C29 118.8(4) . . ?
C43 O7 C27 115.9(4) . . ?
C13 N8 C18 121.2(4) . . ?
C31 N8 C13 116.6(4) . . ?
C31 N8 C18 119.0(4) . . ?
C21 N9 C24 119.1(4) . . ?
C21 N9 C32 120.6(4) . . ?
C24 N9 C32 120.1(4) . . ?
O4 C10 C12 121.9(4) . . ?
C37 C10 O4 116.6(4) . . ?
C37 C10 C12 121.5(5) . . ?
C28 C11 C20 122.8(4) . . ?
C54 C11 C20 119.3(4) . . ?
C54 C11 C28 117.8(4) . . ?
C10 C12 N14 119.4(4) . . ?
C62 C12 C10 117.6(5) . . ?
C62 C12 N14 123.0(4) . . ?
C27 C13 N8 118.2(5) . . ?
C64 C13 N8 124.4(5) . . ?
C64 C13 C27 117.4(5) . . ?
C12 N14 C17 119.3(4) . . ?
C12 N14 C41 120.6(4) . . ?
C17 N14 C41 120.0(4) . . ?
C16 C15 N6 119.0(4) . . ?
C46 C15 N6 123.0(4) . . ?
C46 C15 C16 118.0(5) . . ?
O3 C16 C15 121.9(5) . . ?
O3 C16 C36 117.0(4) . . ?
C36 C16 C15 121.0(5) . . ?
C22 C17 N14 118.7(5) . . ?
C52 C17 N14 123.6(5) . . ?
C52 C17 C22 117.7(5) . . ?
C77 C18 N8 121.8(5) . . ?
C77 C18 C89 119.2(5) . . ?
C89 C18 N8 118.9(5) . . ?
C21 C19 H19 119.3 . . ?
C21 C19 C42 121.4(5) . . ?
C42 C19 H19 119.3 . . ?
C11 C20 C26 118.4(4) . . ?
C11 C20 B60 119.5(4) . . ?
C11 C20 B65 122.6(4) . . ?
C11 C20 B78 121.1(4) . . ?
C11 C20 B96 116.1(4) . . ?
C26 C20 B96 59.9(3) . . ?
B60 C20 C26 60.2(3) . . ?
B60 C20 B96 111.4(4) . . ?
B65 C20 C26 110.1(4) . . ?
B65 C20 B60 62.1(3) . . ?
B65 C20 B96 113.8(4) . . ?
B78 C20 C26 109.7(4) . . ?
B78 C20 B60 112.8(4) . . ?
B78 C20 B65 62.6(3) . . ?
B78 C20 B96 62.7(3) . . ?
C19 C21 N9 123.9(5) . . ?
C19 C21 C25 117.0(5) . . ?
C25 C21 N9 119.1(5) . . ?
O4 C22 C17 122.4(5) . . ?
C55 C22 O4 116.2(4) . . ?
C55 C22 C17 121.4(5) . . ?
C57 C23 C26 119.9(4) . . ?
C71 C23 C26 121.4(4) . . ?
C71 C23 C57 118.7(4) . . ?
C51 C24 N9 119.3(5) . . ?
C92 C24 N9 123.2(5) . . ?
C92 C24 C51 117.5(5) . . ?
C21 C25 O5 121.8(5) . . ?
C50 C25 O5 116.0(5) . . ?
C50 C25 C21 122.2(5) . . ?
C23 C26 C20 117.6(4) . . ?
C23 C26 B60 115.8(4) . . ?
C23 C26 B74 121.6(4) . . ?
C23 C26 B87 124.0(4) . . ?
C23 C26 B96 119.6(4) . . ?
B60 C26 C20 59.1(3) . . ?
B60 C26 B96 110.7(4) . . ?
B74 C26 C20 109.1(4) . . ?
B74 C26 B60 62.5(3) . . ?
B74 C26 B96 113.0(4) . . ?
B87 C26 C20 109.7(4) . . ?
B87 C26 B60 113.2(4) . . ?
B87 C26 B74 62.7(3) . . ?
B87 C26 B96 62.2(3) . . ?
B96 C26 C20 60.2(3) . . ?
O7 C27 C13 119.2(5) . . ?
C83 C27 O7 118.7(5) . . ?
C83 C27 C13 122.1(5) . . ?
C11 C28 H28 119.5 . . ?
C44 C28 C11 121.1(5) . . ?
C44 C28 H28 119.5 . . ?
C45 C29 N6 121.3(5) . . ?
C48 C29 N6 119.9(5) . . ?
C48 C29 C45 118.8(5) . . ?
C61 C30 C53 121.6(5) . . ?
C93 C30 C53 119.6(5) . . ?
C93 C30 C61 118.7(5) . . ?
C43 C31 N8 118.0(5) . . ?
C80 C31 N8 123.5(5) . . ?
C80 C31 C43 118.4(5) . . ?
C76 C32 N9 120.7(5) . . ?
C95 C32 N9 120.3(5) . . ?
C95 C32 C76 119.0(5) . . ?
C35 C33 O3 121.4(4) . . ?
C63 C33 O3 116.8(5) . . ?
C63 C33 C35 121.8(5) . . ?
C41 C34 H34 119.8 . . ?
C54 C34 H34 119.8 . . ?
C54 C34 C41 120.4(5) . . ?
C33 C35 N6 119.4(5) . . ?
C33 C35 C66 117.3(5) . . ?
C66 C35 N6 123.4(4) . . ?
C16 C36 H36 120.0 . . ?
C38 C36 C16 119.9(5) . . ?
C38 C36 H36 120.0 . . ?
C10 C37 H37 119.7 . . ?
C10 C37 C88 120.6(5) . . ?
C88 C37 H37 119.7 . . ?
C36 C38 H38 119.9 . . ?
C36 C38 C49 120.3(5) . . ?
C49 C38 H38 119.9 . . ?
C40 C39 C53 118.1(4) . . ?
C40 C39 B81 117.9(4) . . ?
C40 C39 B91 117.9(4) . . ?
C40 C39 B97 121.5(4) . . ?
C40 C39 B100 121.9(4) . . ?
C53 C39 B81 60.3(3) . . ?
C53 C39 B91 60.4(3) . . ?
B91 C39 B81 111.6(4) . . ?
B97 C39 C53 110.4(4) . . ?
B97 C39 B81 113.4(4) . . ?
B97 C39 B91 62.1(3) . . ?
B100 C39 C53 109.9(4) . . ?
B100 C39 B81 61.9(3) . . ?
B100 C39 B91 113.1(4) . . ?
B100 C39 B97 63.0(4) . . ?
C86 C40 C39 120.8(5) . . ?
C86 C40 C90 118.6(5) . . ?
C90 C40 C39 120.6(5) . . ?
C34 C41 N14 120.1(5) . . ?
C44 C41 N14 120.9(5) . . ?
C44 C41 C34 118.9(5) . . ?
C19 C42 H42 119.8 . . ?
C58 C42 C19 120.4(5) . . ?
C58 C42 H42 119.8 . . ?
O7 C43 C31 119.5(5) . . ?
C68 C43 O7 119.3(5) . . ?
C68 C43 C31 121.1(5) . . ?
C28 C44 C41 120.7(5) . . ?
C28 C44 H44 119.6 . . ?
C41 C44 H44 119.6 . . ?
C29 C45 H45 119.7 . . ?
C57 C45 C29 120.5(5) . . ?
C57 C45 H45 119.7 . . ?
C15 C46 H46 119.4 . . ?
C15 C46 C49 121.2(5) . . ?
C49 C46 H46 119.4 . . ?
C64 C47 H47 120.0 . . ?
C73 C47 H47 120.0 . . ?
C73 C47 C64 119.9(5) . . ?
C29 C48 H48 119.6 . . ?
C71 C48 C29 120.9(5) . . ?
C71 C48 H48 119.6 . . ?
C38 C49 C46 119.6(5) . . ?
C38 C49 H49 120.2 . . ?
C46 C49 H49 120.2 . . ?
C25 C50 H50 120.6 . . ?
C25 C50 C58 118.9(5) . . ?
C58 C50 H50 120.6 . . ?
C24 C51 O5 121.0(5) . . ?
C84 C51 O5 116.9(5) . . ?
C84 C51 C24 122.0(5) . . ?
C17 C52 H52 119.5 . . ?
C82 C52 C17 121.0(5) . . ?
C82 C52 H52 119.5 . . ?
C30 C53 C39 118.5(4) . . ?
C30 C53 B81 118.6(4) . . ?
C30 C53 B91 117.5(4) . . ?
C30 C53 B101 121.9(4) . . ?
C30 C53 B105 121.6(4) . . ?
C39 C53 B81 60.7(3) . . ?
C39 C53 B91 60.1(3) . . ?
C39 C53 B101 110.6(4) . . ?
C39 C53 B105 109.6(4) . . ?
B91 C53 B81 111.7(4) . . ?
B101 C53 B81 62.7(4) . . ?
B101 C53 B91 112.7(4) . . ?
B101 C53 B105 61.8(4) . . ?
B105 C53 B81 112.6(4) . . ?
B105 C53 B91 62.0(3) . . ?
C11 C54 H54 119.5 . . ?
C34 C54 C11 121.0(5) . . ?
C34 C54 H54 119.5 . . ?
C22 C55 H55 119.8 . . ?
C22 C55 C56 120.4(5) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 120.3 . . ?
C82 C56 C55 119.4(5) . . ?
C82 C56 H56 120.3 . . ?
C23 C57 H57 119.8 . . ?
C45 C57 C23 120.5(5) . . ?
C45 C57 H57 119.8 . . ?
C42 C58 C50 120.0(5) . . ?
C42 C58 H58 120.0 . . ?
C50 C58 H58 120.0 . . ?
C67 C59 H59 120.3 . . ?
C68 C59 H59 120.3 . . ?
C68 C59 C67 119.4(5) . . ?
C20 B60 C26 60.7(3) . . ?
C20 B60 H60 122.6 . . ?
C20 B60 B65 58.8(3) . . ?
C20 B60 B74 107.2(4) . . ?
C20 B60 B75 105.8(4) . . ?
C26 B60 H60 122.5 . . ?
C26 B60 B65 107.9(4) . . ?
C26 B60 B74 58.4(3) . . ?
C26 B60 B75 105.7(4) . . ?
B65 B60 H60 121.2 . . ?
B65 B60 B74 108.9(4) . . ?
B65 B60 B75 60.2(3) . . ?
B74 B60 H60 121.8 . . ?
B75 B60 H60 123.0 . . ?
B75 B60 B74 59.9(3) . . ?
C30 C61 H61 119.8 . . ?
C76 C61 C30 120.5(5) . . ?
C76 C61 H61 119.8 . . ?
C12 C62 H62 119.7 . . ?
C12 C62 C72 120.7(5) . . ?
C72 C62 H62 119.7 . . ?
C33 C63 H63 120.0 . . ?
C33 C63 C94 120.0(5) . . ?
C94 C63 H63 120.0 . . ?
C13 C64 C47 120.9(5) . . ?
C13 C64 H64 119.6 . . ?
C47 C64 H64 119.6 . . ?
C20 B65 B60 59.1(3) . . ?
C20 B65 H65 123.9 . . ?
C20 B65 B75 106.0(4) . . ?
C20 B65 B78 58.4(3) . . ?
C20 B65 B79 105.1(4) . . ?
B60 B65 H65 121.8 . . ?
B60 B65 B75 60.3(3) . . ?
B60 B65 B78 106.9(4) . . ?
B60 B65 B79 107.6(4) . . ?
B75 B65 H65 122.0 . . ?
B75 B65 B79 59.9(3) . . ?
B78 B65 H65 122.5 . . ?
B78 B65 B75 107.3(4) . . ?
B78 B65 B79 59.5(3) . . ?
B79 B65 H65 122.5 . . ?
C35 C66 H66 119.2 . . ?
C69 C66 C35 121.7(5) . . ?
C69 C66 H66 119.2 . . ?
C59 C67 H67 119.4 . . ?
C59 C67 C80 121.2(5) . . ?
C80 C67 H67 119.4 . . ?
C43 C68 H68 120.1 . . ?
C59 C68 C43 119.8(5) . . ?
C59 C68 H68 120.1 . . ?
C66 C69 H69 120.0 . . ?
C66 C69 C94 120.0(6) . . ?
C94 C69 H69 120.0 . . ?
B78 B70 H70 122.1 . . ?
B78 B70 B79 59.3(3) . . ?
B78 B70 B85 106.8(4) . . ?
B78 B70 B87 108.1(4) . . ?
B79 B70 H70 122.1 . . ?
B85 B70 H70 122.3 . . ?
B85 B70 B79 59.4(4) . . ?
B85 B70 B87 60.0(3) . . ?
B87 B70 H70 121.6 . . ?
B87 B70 B79 107.8(4) . . ?
B96 B70 H70 121.3 . . ?
B96 B70 B78 60.6(3) . . ?
B96 B70 B79 108.1(4) . . ?
B96 B70 B85 107.9(4) . . ?
B96 B70 B87 60.1(3) . . ?
C23 C71 H71 119.7 . . ?
C48 C71 C23 120.6(5) . . ?
C48 C71 H71 119.7 . . ?
C62 C72 H72 119.7 . . ?
C88 C72 C62 120.7(5) . . ?
C88 C72 H72 119.7 . . ?
C47 C73 H73 119.7 . . ?
C47 C73 C83 120.6(5) . . ?
C83 C73 H73 119.7 . . ?
C26 B74 B60 59.2(3) . . ?
C26 B74 H74 123.8 . . ?
C26 B74 B75 106.1(4) . . ?
C26 B74 B85 105.4(4) . . ?
C26 B74 B87 58.5(3) . . ?
B60 B74 H74 122.2 . . ?
B75 B74 B60 59.7(3) . . ?
B75 B74 H74 121.8 . . ?
B75 B74 B85 60.1(3) . . ?
B75 B74 B87 108.3(4) . . ?
B85 B74 B60 107.2(4) . . ?
B85 B74 H74 122.4 . . ?
B87 B74 B60 107.2(4) . . ?
B87 B74 H74 121.8 . . ?
B87 B74 B85 60.1(3) . . ?
B60 B75 B74 60.4(3) . . ?
B60 B75 H75 122.1 . . ?
B60 B75 B79 107.6(4) . . ?
B60 B75 B85 107.7(4) . . ?
B65 B75 B60 59.5(3) . . ?
B65 B75 B74 108.6(4) . . ?
B65 B75 H75 121.3 . . ?
B65 B75 B79 60.6(3) . . ?
B65 B75 B85 108.2(4) . . ?
B74 B75 H75 121.2 . . ?
B74 B75 B79 108.1(4) . . ?
B74 B75 B85 60.1(3) . . ?
B79 B75 H75 121.8 . . ?
B79 B75 B85 59.6(4) . . ?
B85 B75 H75 121.9 . . ?
C32 C76 H76 119.9 . . ?
C61 C76 C32 120.2(5) . . ?
C61 C76 H76 119.9 . . ?
C18 C77 H77 119.8 . . ?
C18 C77 C86 120.4(5) . . ?
C86 C77 H77 119.8 . . ?
C20 B78 B65 58.9(3) . . ?
C20 B78 B70 106.6(4) . . ?
C20 B78 H78 123.2 . . ?
C20 B78 B79 106.7(4) . . ?
C20 B78 B96 60.0(3) . . ?
B65 B78 B70 109.5(4) . . ?
B65 B78 H78 120.8 . . ?
B65 B78 B96 108.7(4) . . ?
B70 B78 H78 121.6 . . ?
B70 B78 B96 59.4(3) . . ?
B79 B78 B65 60.9(3) . . ?
B79 B78 B70 60.7(3) . . ?
B79 B78 H78 121.5 . . ?
B79 B78 B96 108.3(4) . . ?
B96 B78 H78 121.5 . . ?
B65 B79 H79 122.0 . . ?
B70 B79 B65 107.8(4) . . ?
B70 B79 H79 121.6 . . ?
B75 B79 B65 59.5(3) . . ?
B75 B79 B70 108.0(4) . . ?
B75 B79 H79 122.0 . . ?
B78 B79 B65 59.6(3) . . ?
B78 B79 B70 60.0(3) . . ?
B78 B79 B75 107.1(4) . . ?
B78 B79 H79 122.2 . . ?
B78 B79 B85 107.8(4) . . ?
B85 B79 B65 108.1(4) . . ?
B85 B79 B70 60.0(3) . . ?
B85 B79 B75 60.4(3) . . ?
B85 B79 H79 121.5 . . ?
C31 C80 C67 119.9(5) . . ?
C31 C80 H80 120.1 . . ?
C67 C80 H80 120.1 . . ?
C39 B81 H81 123.7 . . ?
C39 B81 B100 58.0(3) . . ?
C39 B81 B101 105.8(4) . . ?
C39 B81 B102 105.9(4) . . ?
C53 B81 C39 59.1(3) . . ?
C53 B81 H81 123.7 . . ?
C53 B81 B100 105.9(4) . . ?
C53 B81 B101 58.2(3) . . ?
C53 B81 B102 105.8(4) . . ?
B100 B81 H81 121.8 . . ?
B100 B81 B101 108.7(4) . . ?
B101 B81 H81 122.0 . . ?
B102 B81 H81 122.1 . . ?
B102 B81 B100 61.0(3) . . ?
B102 B81 B101 60.4(4) . . ?
C52 C82 H82 119.9 . . ?
C56 C82 C52 120.1(5) . . ?
C56 C82 H82 119.9 . . ?
C27 C83 C73 119.2(5) . . ?
C27 C83 H83 120.4 . . ?
C73 C83 H83 120.4 . . ?
C51 C84 H84 120.4 . . ?
C51 C84 C98 119.3(6) . . ?
C98 C84 H84 120.4 . . ?
B70 B85 B74 108.1(4) . . ?
B70 B85 B75 108.2(4) . . ?
B70 B85 H85 121.4 . . ?
B70 B85 B87 60.2(3) . . ?
B74 B85 B75 59.8(3) . . ?
B74 B85 H85 121.8 . . ?
B74 B85 B87 59.9(3) . . ?
B75 B85 H85 121.9 . . ?
B75 B85 B87 107.9(4) . . ?
B79 B85 B70 60.6(4) . . ?
B79 B85 B74 108.3(4) . . ?
B79 B85 B75 60.1(3) . . ?
B79 B85 H85 121.1 . . ?
B79 B85 B87 108.9(4) . . ?
B87 B85 H85 121.5 . . ?
C40 C86 C77 120.6(5) . . ?
C40 C86 H86 119.7 . . ?
C77 C86 H86 119.7 . . ?
C26 B87 B70 105.8(4) . . ?
C26 B87 B74 58.8(3) . . ?
C26 B87 B85 105.5(4) . . ?
C26 B87 H87 123.6 . . ?
C26 B87 B96 59.6(3) . . ?
B70 B87 H87 122.4 . . ?
B74 B87 B70 107.8(4) . . ?
B74 B87 B85 60.0(3) . . ?
B74 B87 H87 121.7 . . ?
B74 B87 B96 107.7(4) . . ?
B85 B87 B70 59.8(3) . . ?
B85 B87 H87 122.6 . . ?
B96 B87 B70 59.3(3) . . ?
B96 B87 B85 107.1(4) . . ?
B96 B87 H87 121.9 . . ?
C37 C88 H88 120.5 . . ?
C72 C88 C37 118.9(5) . . ?
C72 C88 H88 120.5 . . ?
C18 C89 H89 119.9 . . ?
C90 C89 C18 120.2(5) . . ?
C90 C89 H89 119.9 . . ?
C40 C90 H90 119.6 . . ?
C89 C90 C40 120.7(5) . . ?
C89 C90 H90 119.6 . . ?
C39 B91 C53 59.5(3) . . ?
C39 B91 H91 123.5 . . ?
C39 B91 B97 58.5(3) . . ?
C39 B91 B103 105.4(5) . . ?
C39 B91 B105 106.5(4) . . ?
C53 B91 H91 123.0 . . ?
C53 B91 B97 106.8(5) . . ?
C53 B91 B103 106.0(4) . . ?
C53 B91 B105 58.7(3) . . ?
B97 B91 H91 121.6 . . ?
B97 B91 B103 60.1(4) . . ?
B97 B91 B105 108.9(5) . . ?
B103 B91 H91 122.7 . . ?
B103 B91 B105 60.5(4) . . ?
B105 B91 H91 121.5 . . ?
C24 C92 H92 119.4 . . ?
C99 C92 C24 121.2(6) . . ?
C99 C92 H92 119.4 . . ?
C30 C93 H93 119.6 . . ?
C95 C93 C30 120.8(5) . . ?
C95 C93 H93 119.6 . . ?
C63 C94 H94 120.4 . . ?
C69 C94 C63 119.2(5) . . ?
C69 C94 H94 120.4 . . ?
C32 C95 H95 119.6 . . ?
C93 C95 C32 120.8(5) . . ?
C93 C95 H95 119.6 . . ?
C20 B96 B70 105.1(4) . . ?
C20 B96 B78 57.3(3) . . ?
C20 B96 B87 106.2(4) . . ?
C20 B96 H96 123.6 . . ?
C26 B96 C20 59.9(3) . . ?
C26 B96 B70 105.6(4) . . ?
C26 B96 B78 105.6(4) . . ?
C26 B96 B87 58.1(3) . . ?
C26 B96 H96 123.4 . . ?
B70 B96 B78 60.0(3) . . ?
B70 B96 B87 60.6(3) . . ?
B70 B96 H96 122.6 . . ?
B78 B96 H96 122.6 . . ?
B87 B96 B78 108.0(4) . . ?
B87 B96 H96 121.9 . . ?
C39 B97 B91 59.4(3) . . ?
C39 B97 H97 123.9 . . ?
C39 B97 B100 58.4(3) . . ?
C39 B97 B103 106.0(4) . . ?
C39 B97 B104 104.9(4) . . ?
B91 B97 H97 121.8 . . ?
B91 B97 B100 107.2(4) . . ?
B91 B97 B103 60.0(3) . . ?
B91 B97 B104 107.3(4) . . ?
B100 B97 H97 122.3 . . ?
B100 B97 B104 59.5(4) . . ?
B103 B97 H97 122.1 . . ?
B103 B97 B100 107.5(4) . . ?
B103 B97 B104 59.8(4) . . ?
B104 B97 H97 122.7 . . ?
C84 C98 H98 119.8 . . ?
C99 C98 C84 120.4(6) . . ?
C99 C98 H98 119.8 . . ?
C92 C99 C98 119.7(6) . . ?
C92 C99 H99 120.2 . . ?
C98 C99 H99 120.2 . . ?
C39 B100 B81 60.1(3) . . ?
C39 B100 B97 58.6(3) . . ?
C39 B100 H100 123.5 . . ?
C39 B100 B102 106.2(4) . . ?
C39 B100 B104 106.0(5) . . ?
B81 B100 B97 108.4(4) . . ?
B81 B100 H100 121.5 . . ?
B81 B100 B102 59.3(3) . . ?
B81 B100 B104 107.8(4) . . ?
B97 B100 H100 121.2 . . ?
B97 B100 B102 108.7(5) . . ?
B102 B100 H100 122.1 . . ?
B104 B100 B97 60.6(4) . . ?
B104 B100 H100 122.0 . . ?
B104 B100 B102 60.2(4) . . ?
C53 B101 B81 59.1(3) . . ?
C53 B101 H101 123.8 . . ?
C53 B101 B102 105.4(4) . . ?
C53 B101 B105 59.2(3) . . ?
C53 B101 B106 105.7(4) . . ?
B81 B101 H101 122.2 . . ?
B102 B101 B81 58.9(3) . . ?
B102 B101 H101 122.3 . . ?
B105 B101 B81 107.7(4) . . ?
B105 B101 H101 121.4 . . ?
B105 B101 B102 108.2(5) . . ?
B105 B101 B106 59.9(4) . . ?
B106 B101 B81 107.2(4) . . ?
B106 B101 H101 122.2 . . ?
B106 B101 B102 60.4(4) . . ?
B81 B102 B100 59.7(3) . . ?
B81 B102 B101 60.7(4) . . ?
B81 B102 H102 121.7 . . ?
B81 B102 B104 107.5(4) . . ?
B81 B102 B106 107.7(5) . . ?
B100 B102 H102 122.2 . . ?
B101 B102 B100 107.9(4) . . ?
B101 B102 H102 121.7 . . ?
B101 B102 B104 107.6(5) . . ?
B101 B102 B106 59.3(4) . . ?
B104 B102 B100 59.4(4) . . ?
B104 B102 H102 122.1 . . ?
B104 B102 B106 60.0(4) . . ?
B106 B102 B100 107.2(5) . . ?
B106 B102 H102 122.2 . . ?
B91 B103 B97 59.9(3) . . ?
B91 B103 H103 122.1 . . ?
B91 B103 B104 108.0(5) . . ?
B91 B103 B105 59.9(3) . . ?
B91 B103 B106 107.3(5) . . ?
B97 B103 H103 121.0 . . ?
B97 B103 B104 60.7(4) . . ?
B97 B103 B105 108.2(4) . . ?
B97 B103 B106 108.8(5) . . ?
B104 B103 H103 121.5 . . ?
B104 B103 B105 107.7(5) . . ?
B104 B103 B106 60.3(4) . . ?
B105 B103 H103 122.1 . . ?
B106 B103 H103 121.9 . . ?
B106 B103 B105 59.2(4) . . ?
B97 B104 H104 122.0 . . ?
B100 B104 B97 59.9(4) . . ?
B100 B104 B102 60.4(4) . . ?
B100 B104 B103 107.4(5) . . ?
B100 B104 H104 121.8 . . ?
B100 B104 B106 107.9(5) . . ?
B102 B104 B97 108.2(4) . . ?
B102 B104 H104 121.4 . . ?
B102 B104 B106 60.0(4) . . ?
B103 B104 B97 59.4(4) . . ?
B103 B104 B102 108.0(5) . . ?
B103 B104 H104 122.1 . . ?
B103 B104 B106 60.0(4) . . ?
B106 B104 B97 107.6(5) . . ?
B106 B104 H104 121.8 . . ?
C53 B105 B91 59.3(3) . . ?
C53 B105 B101 59.1(3) . . ?
C53 B105 B103 105.7(4) . . ?
C53 B105 H105 123.8 . . ?
C53 B105 B106 105.8(5) . . ?
B91 B105 B103 59.6(3) . . ?
B91 B105 H105 121.6 . . ?
B101 B105 B91 108.3(5) . . ?
B101 B105 B103 108.6(5) . . ?
B101 B105 H105 121.2 . . ?
B101 B105 B106 60.2(4) . . ?
B103 B105 H105 122.1 . . ?
B106 B105 B91 108.0(5) . . ?
B106 B105 B103 60.4(4) . . ?
B106 B105 H105 122.0 . . ?
B101 B106 B102 60.3(4) . . ?
B101 B106 B103 108.3(5) . . ?
B101 B106 B104 108.4(5) . . ?
B101 B106 H106 121.4 . . ?
B102 B106 B104 60.0(4) . . ?
B102 B106 H106 121.8 . . ?
B103 B106 B102 107.8(5) . . ?
B103 B106 B104 59.7(4) . . ?
B103 B106 H106 121.7 . . ?
B104 B106 H106 121.7 . . ?
B105 B106 B101 59.8(4) . . ?
B105 B106 B102 108.1(5) . . ?
B105 B106 B103 60.5(4) . . ?
B105 B106 B104 108.2(5) . . ?
B105 B106 H106 121.6 . . ?
Cl1 C1 H1A 109.4 . . ?
Cl1 C1 H1B 109.4 . . ?
Cl2 C1 Cl1 111.3(4) . . ?
Cl2 C1 H1A 109.4 . . ?
Cl2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?

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
O3 C16 C36 C38 177.1(5) . . . . ?
O3 C33 C35 N6 0.8(7) . . . . ?
O3 C33 C35 C66 -179.6(5) . . . . ?
O3 C33 C63 C94 179.7(5) . . . . ?
O4 C10 C12 N14 2.1(7) . . . . ?
O4 C10 C12 C62 -178.1(4) . . . . ?
O4 C10 C37 C88 177.2(5) . . . . ?
O4 C22 C55 C56 179.6(5) . . . . ?
O5 C25 C50 C58 179.9(5) . . . . ?
O5 C51 C84 C98 -175.4(5) . . . . ?
N6 C15 C16 O3 2.8(7) . . . . ?
N6 C15 C16 C36 180.0(5) . . . . ?
N6 C15 C46 C49 180.0(5) . . . . ?
N6 C29 C45 C57 -175.9(5) . . . . ?
N6 C29 C48 C71 175.0(5) . . . . ?
N6 C35 C66 C69 179.9(5) . . . . ?
O7 C27 C83 C73 176.2(5) . . . . ?
O7 C43 C68 C59 -178.7(5) . . . . ?
N8 C13 C27 O7 4.8(7) . . . . ?
N8 C13 C27 C83 -177.3(5) . . . . ?
N8 C13 C64 C47 178.1(5) . . . . ?
N8 C18 C77 C86 177.7(5) . . . . ?
N8 C18 C89 C90 -178.7(5) . . . . ?
N8 C31 C43 O7 0.2(7) . . . . ?
N8 C31 C43 C68 -177.3(5) . . . . ?
N8 C31 C80 C67 177.7(5) . . . . ?
N9 C21 C25 O5 -0.2(8) . . . . ?
N9 C21 C25 C50 178.2(5) . . . . ?
N9 C24 C51 O5 -5.0(8) . . . . ?
N9 C24 C51 C84 178.3(5) . . . . ?
N9 C24 C92 C99 -179.5(5) . . . . ?
N9 C32 C76 C61 -179.2(5) . . . . ?
N9 C32 C95 C93 179.9(5) . . . . ?
C10 O4 C22 C17 3.3(7) . . . . ?
C10 O4 C22 C55 -178.3(4) . . . . ?
C10 C12 N14 C17 2.0(7) . . . . ?
C10 C12 N14 C41 -175.2(5) . . . . ?
C10 C12 C62 C72 1.5(8) . . . . ?
C10 C37 C88 C72 0.5(8) . . . . ?
C11 C20 C26 C23 -4.6(6) . . . . ?
C11 C20 C26 B60 -109.6(5) . . . . ?
C11 C20 C26 B74 -148.5(4) . . . . ?
C11 C20 C26 B87 144.5(4) . . . . ?
C11 C20 C26 B96 105.4(5) . . . . ?
C11 C20 B60 C26 107.8(5) . . . . ?
C11 C20 B60 B65 -113.6(5) . . . . ?
C11 C20 B60 B74 144.4(4) . . . . ?
C11 C20 B60 B75 -152.8(4) . . . . ?
C11 C20 B65 B60 108.8(5) . . . . ?
C11 C20 B65 B75 148.1(4) . . . . ?
C11 C20 B65 B78 -111.1(5) . . . . ?
C11 C20 B65 B79 -149.5(4) . . . . ?
C11 C20 B78 B65 113.3(5) . . . . ?
C11 C20 B78 B70 -143.6(4) . . . . ?
C11 C20 B78 B79 152.7(4) . . . . ?
C11 C20 B78 B96 -105.5(5) . . . . ?
C11 C20 B96 C26 -109.1(4) . . . . ?
C11 C20 B96 B70 151.3(4) . . . . ?
C11 C20 B96 B78 113.2(4) . . . . ?
C11 C20 B96 B87 -145.5(4) . . . . ?
C11 C28 C44 C41 -2.6(8) . . . . ?
C12 C10 C37 C88 -0.9(8) . . . . ?
C12 N14 C17 C22 -3.3(7) . . . . ?
C12 N14 C17 C52 177.5(5) . . . . ?
C12 N14 C41 C34 -112.2(6) . . . . ?
C12 N14 C41 C44 70.4(7) . . . . ?
C12 C62 C72 C88 -1.9(8) . . . . ?
C13 N8 C18 C77 -64.5(7) . . . . ?
C13 N8 C18 C89 118.3(6) . . . . ?
C13 N8 C31 C43 -26.9(7) . . . . ?
C13 N8 C31 C80 153.2(5) . . . . ?
C13 C27 C83 C73 -1.6(9) . . . . ?
N14 C12 C62 C72 -178.7(5) . . . . ?
N14 C17 C22 O4 0.6(7) . . . . ?
N14 C17 C22 C55 -177.7(5) . . . . ?
N14 C17 C52 C82 179.2(5) . . . . ?
N14 C41 C44 C28 179.7(5) . . . . ?
C15 N6 C29 C45 -67.3(7) . . . . ?
C15 N6 C29 C48 115.4(6) . . . . ?
C15 N6 C35 C33 -12.0(7) . . . . ?
C15 N6 C35 C66 168.4(5) . . . . ?
C15 C16 C36 C38 -0.2(8) . . . . ?
C15 C46 C49 C38 0.4(8) . . . . ?
C16 O3 C33 C35 11.9(7) . . . . ?
C16 O3 C33 C63 -169.0(4) . . . . ?
C16 C15 C46 C49 -1.7(8) . . . . ?
C16 C36 C38 C49 -1.2(8) . . . . ?
C17 N14 C41 C34 70.6(7) . . . . ?
C17 N14 C41 C44 -106.8(6) . . . . ?
C17 C22 C55 C56 -2.0(8) . . . . ?
C17 C52 C82 C56 -1.1(8) . . . . ?
C18 N8 C13 C27 -176.0(5) . . . . ?
C18 N8 C13 C64 4.2(8) . . . . ?
C18 N8 C31 C43 173.0(5) . . . . ?
C18 N8 C31 C80 -6.8(8) . . . . ?
C18 C77 C86 C40 1.5(8) . . . . ?
C18 C89 C90 C40 0.8(9) . . . . ?
C19 C21 C25 O5 179.5(5) . . . . ?
C19 C21 C25 C50 -2.1(8) . . . . ?
C19 C42 C58 C50 -0.5(8) . . . . ?
C20 C11 C28 C44 178.9(5) . . . . ?
C20 C11 C54 C34 -177.4(5) . . . . ?
C20 C26 B60 B65 -36.4(3) . . . . ?
C20 C26 B60 B74 -138.0(4) . . . . ?
C20 C26 B60 B75 -99.6(4) . . . . ?
C20 C26 B74 B60 37.4(4) . . . . ?
C20 C26 B74 B75 -0.9(5) . . . . ?
C20 C26 B74 B85 -63.7(5) . . . . ?
C20 C26 B74 B87 -102.9(4) . . . . ?
C20 C26 B87 B70 0.4(5) . . . . ?
C20 C26 B87 B74 101.9(4) . . . . ?
C20 C26 B87 B85 62.7(5) . . . . ?
C20 C26 B87 B96 -38.3(4) . . . . ?
C20 C26 B96 B70 98.6(4) . . . . ?
C20 C26 B96 B78 36.0(3) . . . . ?
C20 C26 B96 B87 137.8(4) . . . . ?
C20 B60 B65 B75 -135.5(4) . . . . ?
C20 B60 B65 B78 -34.8(4) . . . . ?
C20 B60 B65 B79 -97.4(4) . . . . ?
C20 B60 B74 C26 -37.7(3) . . . . ?
C20 B60 B74 B75 98.7(4) . . . . ?
C20 B60 B74 B85 60.3(5) . . . . ?
C20 B60 B74 B87 -2.9(5) . . . . ?
C20 B60 B75 B65 38.6(4) . . . . ?
C20 B60 B75 B74 -101.0(4) . . . . ?
C20 B60 B75 B79 0.2(5) . . . . ?
C20 B60 B75 B85 -62.6(5) . . . . ?
C20 B65 B75 B60 -38.7(4) . . . . ?
C20 B65 B75 B74 -2.3(6) . . . . ?
C20 B65 B75 B79 98.5(4) . . . . ?
C20 B65 B75 B85 61.5(5) . . . . ?
C20 B65 B78 B70 -98.2(4) . . . . ?
C20 B65 B78 B79 -135.9(4) . . . . ?
C20 B65 B78 B96 -34.9(4) . . . . ?
C20 B65 B79 B70 0.8(5) . . . . ?
C20 B65 B79 B75 -100.0(4) . . . . ?
C20 B65 B79 B78 37.9(4) . . . . ?
C20 B65 B79 B85 -62.7(5) . . . . ?
C20 B78 B79 B65 -38.5(4) . . . . ?
C20 B78 B79 B70 100.0(4) . . . . ?
C20 B78 B79 B75 -1.2(6) . . . . ?
C20 B78 B79 B85 62.4(5) . . . . ?
C20 B78 B96 C26 -37.2(3) . . . . ?
C20 B78 B96 B70 -136.5(4) . . . . ?
C20 B78 B96 B87 -98.1(4) . . . . ?
C21 N9 C24 C51 -9.0(7) . . . . ?
C21 N9 C24 C92 171.1(5) . . . . ?
C21 N9 C32 C76 -96.4(6) . . . . ?
C21 N9 C32 C95 83.3(7) . . . . ?
C21 C19 C42 C58 -0.2(8) . . . . ?
C21 C25 C50 C58 1.4(8) . . . . ?
C22 O4 C10 C12 -4.7(7) . . . . ?
C22 O4 C10 C37 177.2(4) . . . . ?
C22 C17 C52 C82 0.0(8) . . . . ?
C22 C55 C56 C82 0.9(8) . . . . ?
C23 C26 B60 C20 -108.1(4) . . . . ?
C23 C26 B60 B65 -144.6(4) . . . . ?
C23 C26 B60 B74 113.9(4) . . . . ?
C23 C26 B60 B75 152.2(4) . . . . ?
C23 C26 B74 B60 -104.8(5) . . . . ?
C23 C26 B74 B75 -143.1(4) . . . . ?
C23 C26 B74 B85 154.2(4) . . . . ?
C23 C26 B74 B87 114.9(5) . . . . ?
C23 C26 B87 B70 147.2(4) . . . . ?
C23 C26 B87 B74 -111.3(5) . . . . ?
C23 C26 B87 B85 -150.5(4) . . . . ?
C23 C26 B87 B96 108.5(5) . . . . ?
C23 C26 B96 C20 106.8(4) . . . . ?
C23 C26 B96 B70 -154.6(4) . . . . ?
C23 C26 B96 B78 142.9(4) . . . . ?
C23 C26 B96 B87 -115.4(5) . . . . ?
C24 N9 C21 C19 -168.2(5) . . . . ?
C24 N9 C21 C25 11.5(7) . . . . ?
C24 N9 C32 C76 77.0(7) . . . . ?
C24 N9 C32 C95 -103.3(6) . . . . ?
C24 C51 C84 C98 1.4(9) . . . . ?
C24 C92 C99 C98 0.9(9) . . . . ?
C25 O5 C51 C24 15.9(7) . . . . ?
C25 O5 C51 C84 -167.2(5) . . . . ?
C25 C50 C58 C42 -0.1(8) . . . . ?
C26 C20 B60 B65 138.6(4) . . . . ?
C26 C20 B60 B74 36.6(3) . . . . ?
C26 C20 B60 B75 99.4(4) . . . . ?
C26 C20 B65 B60 -37.6(4) . . . . ?
C26 C20 B65 B75 1.7(5) . . . . ?
C26 C20 B65 B78 102.5(4) . . . . ?
C26 C20 B65 B79 64.1(5) . . . . ?
C26 C20 B78 B65 -103.0(4) . . . . ?
C26 C20 B78 B70 0.1(5) . . . . ?
C26 C20 B78 B79 -63.6(5) . . . . ?
C26 C20 B78 B96 38.2(3) . . . . ?
C26 C20 B96 B70 -99.6(4) . . . . ?
C26 C20 B96 B78 -137.7(4) . . . . ?
C26 C20 B96 B87 -36.4(3) . . . . ?
C26 C23 C57 C45 177.3(4) . . . . ?
C26 C23 C71 C48 -178.1(5) . . . . ?
C26 B60 B65 C20 37.3(3) . . . . ?
C26 B60 B65 B75 -98.2(4) . . . . ?
C26 B60 B65 B78 2.4(5) . . . . ?
C26 B60 B65 B79 -60.1(5) . . . . ?
C26 B60 B74 B75 136.3(4) . . . . ?
C26 B60 B74 B85 98.0(4) . . . . ?
C26 B60 B74 B87 34.8(4) . . . . ?
C26 B60 B75 B65 102.0(4) . . . . ?
C26 B60 B75 B74 -37.6(4) . . . . ?
C26 B60 B75 B79 63.6(5) . . . . ?
C26 B60 B75 B85 0.8(5) . . . . ?
C26 B74 B75 B60 38.1(4) . . . . ?
C26 B74 B75 B65 2.0(5) . . . . ?
C26 B74 B75 B79 -62.2(5) . . . . ?
C26 B74 B75 B85 -98.8(4) . . . . ?
C26 B74 B85 B70 -0.9(5) . . . . ?
C26 B74 B85 B75 100.0(4) . . . . ?
C26 B74 B85 B79 63.2(5) . . . . ?
C26 B74 B85 B87 -38.5(4) . . . . ?
C26 B74 B87 B70 98.1(4) . . . . ?
C26 B74 B87 B85 135.3(4) . . . . ?
C26 B74 B87 B96 35.5(4) . . . . ?
C26 B87 B96 C20 37.3(3) . . . . ?
C26 B87 B96 B70 135.7(4) . . . . ?
C26 B87 B96 B78 97.5(4) . . . . ?
C27 O7 C43 C31 28.9(7) . . . . ?
C27 O7 C43 C68 -153.5(5) . . . . ?
C27 C13 C64 C47 -1.8(8) . . . . ?
C28 C11 C20 C26 73.7(6) . . . . ?
C28 C11 C20 B60 3.8(7) . . . . ?
C28 C11 C20 B65 -70.1(6) . . . . ?
C28 C11 C20 B78 -145.6(5) . . . . ?
C28 C11 C20 B96 142.0(5) . . . . ?
C28 C11 C54 C34 0.5(8) . . . . ?
C29 N6 C15 C16 173.7(5) . . . . ?
C29 N6 C15 C46 -8.0(8) . . . . ?
C29 N6 C35 C33 -175.8(5) . . . . ?
C29 N6 C35 C66 4.6(8) . . . . ?
C29 C45 C57 C23 0.7(8) . . . . ?
C29 C48 C71 C23 1.0(8) . . . . ?
C30 C53 B81 C39 -108.5(4) . . . . ?
C30 C53 B81 B100 -144.3(4) . . . . ?
C30 C53 B81 B101 113.3(5) . . . . ?
C30 C53 B81 B102 152.1(4) . . . . ?
C30 C53 B91 C39 108.8(5) . . . . ?
C30 C53 B91 B97 144.6(4) . . . . ?
C30 C53 B91 B103 -152.5(4) . . . . ?
C30 C53 B91 B105 -113.1(5) . . . . ?
C30 C53 B101 B81 -108.2(5) . . . . ?
C30 C53 B101 B102 -146.2(5) . . . . ?
C30 C53 B101 B105 111.5(5) . . . . ?
C30 C53 B101 B106 150.8(5) . . . . ?
C30 C53 B105 B91 106.7(5) . . . . ?
C30 C53 B105 B101 -111.9(5) . . . . ?
C30 C53 B105 B103 145.5(5) . . . . ?
C30 C53 B105 B106 -151.5(5) . . . . ?
C30 C61 C76 C32 -1.0(8) . . . . ?
C30 C93 C95 C32 -0.3(9) . . . . ?
C31 N8 C13 C27 24.4(7) . . . . ?
C31 N8 C13 C64 -155.4(5) . . . . ?
C31 N8 C18 C77 94.6(6) . . . . ?
C31 N8 C18 C89 -82.6(6) . . . . ?
C31 C43 C68 C59 -1.2(8) . . . . ?
C32 N9 C21 C19 5.3(8) . . . . ?
C32 N9 C21 C25 -175.0(5) . . . . ?
C32 N9 C24 C51 177.5(5) . . . . ?
C32 N9 C24 C92 -2.5(8) . . . . ?
C33 O3 C16 C15 -13.8(7) . . . . ?
C33 O3 C16 C36 168.9(4) . . . . ?
C33 C35 C66 C69 0.2(8) . . . . ?
C33 C63 C94 C69 -0.7(9) . . . . ?
C34 C41 C44 C28 2.3(8) . . . . ?
C35 N6 C15 C16 10.2(7) . . . . ?
C35 N6 C15 C46 -171.5(5) . . . . ?
C35 N6 C29 C45 96.2(6) . . . . ?
C35 N6 C29 C48 -81.1(6) . . . . ?
C35 C33 C63 C94 -1.2(8) . . . . ?
C35 C66 C69 C94 -2.1(9) . . . . ?
C36 C38 C49 C46 1.1(8) . . . . ?
C37 C10 C12 N14 -179.9(5) . . . . ?
C37 C10 C12 C62 -0.1(7) . . . . ?
C39 C40 C86 C77 -179.1(5) . . . . ?
C39 C40 C90 C89 177.9(5) . . . . ?
C39 C53 B81 B100 -35.7(3) . . . . ?
C39 C53 B81 B101 -138.1(4) . . . . ?
C39 C53 B81 B102 -99.4(4) . . . . ?
C39 C53 B91 B97 35.8(3) . . . . ?
C39 C53 B91 B103 98.8(5) . . . . ?
C39 C53 B91 B105 138.1(5) . . . . ?
C39 C53 B101 B81 38.4(4) . . . . ?
C39 C53 B101 B102 0.4(6) . . . . ?
C39 C53 B101 B105 -101.9(4) . . . . ?
C39 C53 B101 B106 -62.5(5) . . . . ?
C39 C53 B105 B91 -37.9(4) . . . . ?
C39 C53 B105 B101 103.4(4) . . . . ?
C39 C53 B105 B103 0.9(6) . . . . ?
C39 C53 B105 B106 63.9(5) . . . . ?
C39 B81 B100 B97 -34.4(4) . . . . ?
C39 B81 B100 B102 -135.7(5) . . . . ?
C39 B81 B100 B104 -98.6(5) . . . . ?
C39 B81 B101 C53 -36.5(4) . . . . ?
C39 B81 B101 B102 99.6(4) . . . . ?
C39 B81 B101 B105 -1.3(6) . . . . ?
C39 B81 B101 B106 61.8(5) . . . . ?
C39 B81 B102 B100 38.1(4) . . . . ?
C39 B81 B102 B101 -99.4(5) . . . . ?
C39 B81 B102 B104 1.4(6) . . . . ?
C39 B81 B102 B106 -61.9(5) . . . . ?
C39 B91 B97 B100 34.8(4) . . . . ?
C39 B91 B97 B103 135.4(5) . . . . ?
C39 B91 B97 B104 97.4(5) . . . . ?
C39 B91 B103 B97 -38.4(4) . . . . ?
C39 B91 B103 B104 0.1(5) . . . . ?
C39 B91 B103 B105 100.5(5) . . . . ?
C39 B91 B103 B106 63.7(5) . . . . ?
C39 B91 B105 C53 36.9(4) . . . . ?
C39 B91 B105 B101 2.5(6) . . . . ?
C39 B91 B105 B103 -98.7(5) . . . . ?
C39 B91 B105 B106 -61.2(5) . . . . ?
C39 B97 B100 B81 35.0(4) . . . . ?
C39 B97 B100 B102 97.9(4) . . . . ?
C39 B97 B100 B104 135.6(4) . . . . ?
C39 B97 B103 B91 38.9(4) . . . . ?
C39 B97 B103 B104 -98.3(5) . . . . ?
C39 B97 B103 B105 2.2(6) . . . . ?
C39 B97 B103 B106 -60.6(6) . . . . ?
C39 B97 B104 B100 -38.1(4) . . . . ?
C39 B97 B104 B102 -0.5(6) . . . . ?
C39 B97 B104 B103 100.1(4) . . . . ?
C39 B97 B104 B106 62.8(6) . . . . ?
C39 B100 B102 B81 -39.1(4) . . . . ?
C39 B100 B102 B101 -0.8(6) . . . . ?
C39 B100 B102 B104 99.5(5) . . . . ?
C39 B100 B102 B106 61.7(5) . . . . ?
C39 B100 B104 B97 38.5(4) . . . . ?
C39 B100 B104 B102 -99.8(5) . . . . ?
C39 B100 B104 B103 1.5(5) . . . . ?
C39 B100 B104 B106 -61.9(6) . . . . ?
C40 C39 C53 C30 0.8(6) . . . . ?
C40 C39 C53 B81 -107.8(5) . . . . ?
C40 C39 C53 B91 107.9(5) . . . . ?
C40 C39 C53 B101 -147.1(4) . . . . ?
C40 C39 C53 B105 146.6(5) . . . . ?
C40 C39 B81 C53 108.2(5) . . . . ?
C40 C39 B81 B100 -113.3(5) . . . . ?
C40 C39 B81 B101 144.3(4) . . . . ?
C40 C39 B81 B102 -152.7(5) . . . . ?
C40 C39 B91 C53 -108.2(5) . . . . ?
C40 C39 B91 B97 112.9(5) . . . . ?
C40 C39 B91 B103 152.0(4) . . . . ?
C40 C39 B91 B105 -144.7(4) . . . . ?
C40 C39 B97 B91 -107.3(5) . . . . ?
C40 C39 B97 B100 112.5(5) . . . . ?
C40 C39 B97 B103 -146.5(5) . . . . ?
C40 C39 B97 B104 151.2(5) . . . . ?
C40 C39 B100 B81 107.0(5) . . . . ?
C40 C39 B100 B97 -111.9(5) . . . . ?
C40 C39 B100 B102 145.7(5) . . . . ?
C40 C39 B100 B104 -151.3(4) . . . . ?
C41 N14 C17 C22 174.0(5) . . . . ?
C41 N14 C17 C52 -5.3(8) . . . . ?
C41 C34 C54 C11 -0.8(8) . . . . ?
C42 C19 C21 N9 -178.9(5) . . . . ?
C42 C19 C21 C25 1.4(8) . . . . ?
C43 O7 C27 C13 -31.5(7) . . . . ?
C43 O7 C27 C83 150.6(5) . . . . ?
C43 C31 C80 C67 -2.1(8) . . . . ?
C45 C29 C48 C71 -2.4(8) . . . . ?
C46 C15 C16 O3 -175.6(4) . . . . ?
C46 C15 C16 C36 1.6(7) . . . . ?
C47 C73 C83 C27 -0.1(9) . . . . ?
C48 C29 C45 C57 1.5(8) . . . . ?
C51 O5 C25 C21 -13.4(7) . . . . ?
C51 O5 C25 C50 168.1(5) . . . . ?
C51 C24 C92 C99 0.6(8) . . . . ?
C51 C84 C98 C99 0.2(9) . . . . ?
C52 C17 C22 O4 179.9(5) . . . . ?
C52 C17 C22 C55 1.6(7) . . . . ?
C53 C30 C61 C76 -179.3(5) . . . . ?
C53 C30 C93 C95 179.9(5) . . . . ?
C53 C39 C40 C86 97.3(6) . . . . ?
C53 C39 C40 C90 -85.1(6) . . . . ?
C53 C39 B81 B100 138.6(4) . . . . ?
C53 C39 B81 B101 36.1(4) . . . . ?
C53 C39 B81 B102 99.1(5) . . . . ?
C53 C39 B91 B97 -138.9(4) . . . . ?
C53 C39 B91 B103 -99.7(4) . . . . ?
C53 C39 B91 B105 -36.5(4) . . . . ?
C53 C39 B97 B91 37.6(4) . . . . ?
C53 C39 B97 B100 -102.6(4) . . . . ?
C53 C39 B97 B103 -1.6(6) . . . . ?
C53 C39 B97 B104 -64.0(5) . . . . ?
C53 C39 B100 B81 -37.7(4) . . . . ?
C53 C39 B100 B97 103.4(4) . . . . ?
C53 C39 B100 B102 1.0(5) . . . . ?
C53 C39 B100 B104 64.0(5) . . . . ?
C53 B81 B100 C39 36.2(4) . . . . ?
C53 B81 B100 B97 1.7(5) . . . . ?
C53 B81 B100 B102 -99.5(5) . . . . ?
C53 B81 B100 B104 -62.4(5) . . . . ?
C53 B81 B101 B102 136.1(5) . . . . ?
C53 B81 B101 B105 35.2(4) . . . . ?
C53 B81 B101 B106 98.3(5) . . . . ?
C53 B81 B102 B100 99.7(5) . . . . ?
C53 B81 B102 B101 -37.7(4) . . . . ?
C53 B81 B102 B104 63.0(5) . . . . ?
C53 B81 B102 B106 -0.3(5) . . . . ?
C53 B91 B97 C39 -36.2(3) . . . . ?
C53 B91 B97 B100 -1.4(5) . . . . ?
C53 B91 B97 B103 99.2(5) . . . . ?
C53 B91 B97 B104 61.2(5) . . . . ?
C53 B91 B103 B97 -100.4(5) . . . . ?
C53 B91 B103 B104 -61.9(5) . . . . ?
C53 B91 B103 B105 38.5(4) . . . . ?
C53 B91 B103 B106 1.7(6) . . . . ?
C53 B91 B105 B101 -34.3(4) . . . . ?
C53 B91 B105 B103 -135.6(5) . . . . ?
C53 B91 B105 B106 -98.1(5) . . . . ?
C53 B101 B102 B81 38.1(4) . . . . ?
C53 B101 B102 B100 0.2(6) . . . . ?
C53 B101 B102 B104 -62.5(5) . . . . ?
C53 B101 B102 B106 -99.5(5) . . . . ?
C53 B101 B105 B91 34.4(4) . . . . ?
C53 B101 B105 B103 97.6(4) . . . . ?
C53 B101 B105 B106 135.2(5) . . . . ?
C53 B101 B106 B102 99.1(5) . . . . ?
C53 B101 B106 B103 -1.4(6) . . . . ?
C53 B101 B106 B104 61.9(6) . . . . ?
C53 B101 B106 B105 -39.0(4) . . . . ?
C53 B105 B106 B101 38.9(4) . . . . ?
C53 B105 B106 B102 1.3(6) . . . . ?
C53 B105 B106 B103 -99.4(5) . . . . ?
C53 B105 B106 B104 -62.2(6) . . . . ?
C54 C11 C20 C26 -108.6(5) . . . . ?
C54 C11 C20 B60 -178.4(4) . . . . ?
C54 C11 C20 B65 107.6(5) . . . . ?
C54 C11 C20 B78 32.2(7) . . . . ?
C54 C11 C20 B96 -40.3(6) . . . . ?
C54 C11 C28 C44 1.2(8) . . . . ?
C54 C34 C41 N14 -178.1(5) . . . . ?
C54 C34 C41 C44 -0.6(8) . . . . ?
C55 C56 C82 C52 0.6(8) . . . . ?
C57 C23 C26 C20 -102.5(5) . . . . ?
C57 C23 C26 B60 -35.6(6) . . . . ?
C57 C23 C26 B74 36.6(6) . . . . ?
C57 C23 C26 B87 113.1(5) . . . . ?
C57 C23 C26 B96 -172.1(4) . . . . ?
C57 C23 C71 C48 1.2(8) . . . . ?
C59 C67 C80 C31 0.5(9) . . . . ?
B60 C20 C26 C23 105.0(5) . . . . ?
B60 C20 C26 B74 -38.9(4) . . . . ?
B60 C20 C26 B87 -105.9(4) . . . . ?
B60 C20 C26 B96 -145.0(4) . . . . ?
B60 C20 B65 B75 39.3(4) . . . . ?
B60 C20 B65 B78 140.1(4) . . . . ?
B60 C20 B65 B79 101.7(4) . . . . ?
B60 C20 B78 B65 -38.0(4) . . . . ?
B60 C20 B78 B70 65.1(5) . . . . ?
B60 C20 B78 B79 1.4(5) . . . . ?
B60 C20 B78 B96 103.3(4) . . . . ?
B60 C20 B96 C26 32.3(4) . . . . ?
B60 C20 B96 B70 -67.3(5) . . . . ?
B60 C20 B96 B78 -105.4(4) . . . . ?
B60 C20 B96 B87 -4.1(5) . . . . ?
B60 C26 B74 B75 -38.4(4) . . . . ?
B60 C26 B74 B85 -101.1(4) . . . . ?
B60 C26 B74 B87 -140.3(4) . . . . ?
B60 C26 B87 B70 -63.5(5) . . . . ?
B60 C26 B87 B74 38.1(4) . . . . ?
B60 C26 B87 B85 -1.2(5) . . . . ?
B60 C26 B87 B96 -102.1(4) . . . . ?
B60 C26 B96 C20 -31.7(3) . . . . ?
B60 C26 B96 B70 66.9(5) . . . . ?
B60 C26 B96 B78 4.3(5) . . . . ?
B60 C26 B96 B87 106.1(4) . . . . ?
B60 B65 B75 B74 36.5(4) . . . . ?
B60 B65 B75 B79 137.2(4) . . . . ?
B60 B65 B75 B85 100.2(4) . . . . ?
B60 B65 B78 C20 35.1(4) . . . . ?
B60 B65 B78 B70 -63.0(5) . . . . ?
B60 B65 B78 B79 -100.8(4) . . . . ?
B60 B65 B78 B96 0.2(5) . . . . ?
B60 B65 B79 B70 62.6(5) . . . . ?
B60 B65 B79 B75 -38.2(4) . . . . ?
B60 B65 B79 B78 99.6(4) . . . . ?
B60 B65 B79 B85 -0.9(5) . . . . ?
B60 B74 B75 B65 -36.1(4) . . . . ?
B60 B74 B75 B79 -100.3(4) . . . . ?
B60 B74 B75 B85 -136.9(4) . . . . ?
B60 B74 B85 B70 -62.8(5) . . . . ?
B60 B74 B85 B75 38.1(4) . . . . ?
B60 B74 B85 B79 1.3(5) . . . . ?
B60 B74 B85 B87 -100.3(4) . . . . ?
B60 B74 B87 C26 -35.0(3) . . . . ?
B60 B74 B87 B70 63.0(5) . . . . ?
B60 B74 B87 B85 100.3(4) . . . . ?
B60 B74 B87 B96 0.4(5) . . . . ?
B60 B75 B79 B65 37.9(4) . . . . ?
B60 B75 B79 B70 -62.7(5) . . . . ?
B60 B75 B79 B78 0.6(6) . . . . ?
B60 B75 B79 B85 -100.6(4) . . . . ?
B60 B75 B85 B70 62.2(5) . . . . ?
B60 B75 B85 B74 -38.6(4) . . . . ?
B60 B75 B85 B79 100.4(4) . . . . ?
B60 B75 B85 B87 -1.5(5) . . . . ?
C61 C30 C53 C39 -67.8(6) . . . . ?
C61 C30 C53 B81 2.3(7) . . . . ?
C61 C30 C53 B91 -137.0(5) . . . . ?
C61 C30 C53 B101 76.3(6) . . . . ?
C61 C30 C53 B105 150.5(5) . . . . ?
C61 C30 C93 C95 0.4(8) . . . . ?
C62 C12 N14 C17 -177.8(5) . . . . ?
C62 C12 N14 C41 5.0(8) . . . . ?
C62 C72 C88 C37 0.9(8) . . . . ?
C63 C33 C35 N6 -178.3(5) . . . . ?
C63 C33 C35 C66 1.4(8) . . . . ?
C64 C13 C27 O7 -175.3(5) . . . . ?
C64 C13 C27 C83 2.6(8) . . . . ?
C64 C47 C73 C83 0.8(9) . . . . ?
B65 C20 C26 C23 143.4(4) . . . . ?
B65 C20 C26 B60 38.4(4) . . . . ?
B65 C20 C26 B74 -0.5(5) . . . . ?
B65 C20 C26 B87 -67.4(5) . . . . ?
B65 C20 C26 B96 -106.6(4) . . . . ?
B65 C20 B60 C26 -138.6(4) . . . . ?
B65 C20 B60 B74 -102.0(4) . . . . ?
B65 C20 B60 B75 -39.2(4) . . . . ?
B65 C20 B78 B70 103.1(4) . . . . ?
B65 C20 B78 B79 39.4(4) . . . . ?
B65 C20 B78 B96 141.2(4) . . . . ?
B65 C20 B96 C26 100.2(4) . . . . ?
B65 C20 B96 B70 0.6(5) . . . . ?
B65 C20 B96 B78 -37.5(4) . . . . ?
B65 C20 B96 B87 63.8(5) . . . . ?
B65 B60 B74 C26 -99.9(4) . . . . ?
B65 B60 B74 B75 36.5(4) . . . . ?
B65 B60 B74 B85 -1.9(5) . . . . ?
B65 B60 B74 B87 -65.1(5) . . . . ?
B65 B60 B75 B74 -139.6(4) . . . . ?
B65 B60 B75 B79 -38.3(4) . . . . ?
B65 B60 B75 B85 -101.2(5) . . . . ?
B65 B75 B79 B70 -100.5(4) . . . . ?
B65 B75 B79 B78 -37.3(4) . . . . ?
B65 B75 B79 B85 -138.4(4) . . . . ?
B65 B75 B85 B70 -0.7(5) . . . . ?
B65 B75 B85 B74 -101.5(4) . . . . ?
B65 B75 B85 B79 37.5(4) . . . . ?
B65 B75 B85 B87 -64.4(5) . . . . ?
B65 B78 B79 B70 138.5(4) . . . . ?
B65 B78 B79 B75 37.3(4) . . . . ?
B65 B78 B79 B85 100.9(4) . . . . ?
B65 B78 B96 C20 34.5(4) . . . . ?
B65 B78 B96 C26 -2.7(5) . . . . ?
B65 B78 B96 B70 -102.0(4) . . . . ?
B65 B78 B96 B87 -63.6(5) . . . . ?
B65 B79 B85 B70 100.6(4) . . . . ?
B65 B79 B85 B74 -0.3(6) . . . . ?
B65 B79 B85 B75 -37.0(4) . . . . ?
B65 B79 B85 B87 63.3(5) . . . . ?
C66 C69 C94 C63 2.3(9) . . . . ?
C67 C59 C68 C43 -0.5(8) . . . . ?
C68 C59 C67 C80 0.9(9) . . . . ?
B70 B78 B79 B65 -138.5(4) . . . . ?
B70 B78 B79 B75 -101.3(5) . . . . ?
B70 B78 B79 B85 -37.6(4) . . . . ?
B70 B78 B96 C20 136.5(4) . . . . ?
B70 B78 B96 C26 99.3(4) . . . . ?
B70 B78 B96 B87 38.4(4) . . . . ?
B70 B79 B85 B74 -100.9(4) . . . . ?
B70 B79 B85 B75 -137.6(4) . . . . ?
B70 B79 B85 B87 -37.3(4) . . . . ?
B70 B85 B87 C26 -99.5(4) . . . . ?
B70 B85 B87 B74 -138.1(4) . . . . ?
B70 B85 B87 B96 -37.2(4) . . . . ?
B70 B87 B96 C20 -98.4(4) . . . . ?
B70 B87 B96 C26 -135.7(4) . . . . ?
B70 B87 B96 B78 -38.2(4) . . . . ?
C71 C23 C26 C20 76.8(6) . . . . ?
C71 C23 C26 B60 143.8(5) . . . . ?
C71 C23 C26 B74 -144.0(5) . . . . ?
C71 C23 C26 B87 -67.6(6) . . . . ?
C71 C23 C26 B96 7.2(7) . . . . ?
C71 C23 C57 C45 -2.1(7) . . . . ?
C73 C47 C64 C13 0.2(8) . . . . ?
B74 C26 B60 C20 138.0(4) . . . . ?
B74 C26 B60 B65 101.5(4) . . . . ?
B74 C26 B60 B75 38.4(4) . . . . ?
B74 C26 B87 B70 -101.5(4) . . . . ?
B74 C26 B87 B85 -39.2(4) . . . . ?
B74 C26 B87 B96 -140.2(4) . . . . ?
B74 C26 B96 C20 -99.6(4) . . . . ?
B74 C26 B96 B70 -1.0(5) . . . . ?
B74 C26 B96 B78 -63.6(5) . . . . ?
B74 C26 B96 B87 38.2(4) . . . . ?
B74 B60 B65 C20 99.1(4) . . . . ?
B74 B60 B65 B75 -36.4(4) . . . . ?
B74 B60 B65 B78 64.3(5) . . . . ?
B74 B60 B65 B79 1.7(5) . . . . ?
B74 B60 B75 B65 139.6(4) . . . . ?
B74 B60 B75 B79 101.3(5) . . . . ?
B74 B60 B75 B85 38.4(4) . . . . ?
B74 B75 B79 B65 101.6(4) . . . . ?
B74 B75 B79 B70 1.1(5) . . . . ?
B74 B75 B79 B78 64.3(5) . . . . ?
B74 B75 B79 B85 -36.8(4) . . . . ?
B74 B75 B85 B70 100.8(4) . . . . ?
B74 B75 B85 B79 138.9(4) . . . . ?
B74 B75 B85 B87 37.0(4) . . . . ?
B74 B85 B87 C26 38.6(4) . . . . ?
B74 B85 B87 B70 138.1(4) . . . . ?
B74 B85 B87 B96 101.0(4) . . . . ?
B74 B87 B96 C20 2.2(5) . . . . ?
B74 B87 B96 C26 -35.1(4) . . . . ?
B74 B87 B96 B70 100.6(4) . . . . ?
B74 B87 B96 B78 62.4(5) . . . . ?
B75 B60 B65 C20 135.5(4) . . . . ?
B75 B60 B65 B78 100.6(4) . . . . ?
B75 B60 B65 B79 38.1(4) . . . . ?
B75 B60 B74 C26 -136.3(4) . . . . ?
B75 B60 B74 B85 -38.3(4) . . . . ?
B75 B60 B74 B87 -101.5(4) . . . . ?
B75 B65 B78 C20 98.5(4) . . . . ?
B75 B65 B78 B70 0.3(5) . . . . ?
B75 B65 B78 B79 -37.5(4) . . . . ?
B75 B65 B78 B96 63.6(5) . . . . ?
B75 B65 B79 B70 100.8(5) . . . . ?
B75 B65 B79 B78 137.8(4) . . . . ?
B75 B65 B79 B85 37.3(4) . . . . ?
B75 B74 B85 B70 -100.9(5) . . . . ?
B75 B74 B85 B79 -36.8(4) . . . . ?
B75 B74 B85 B87 -138.5(4) . . . . ?
B75 B74 B87 C26 -98.1(4) . . . . ?
B75 B74 B87 B70 0.0(5) . . . . ?
B75 B74 B87 B85 37.3(4) . . . . ?
B75 B74 B87 B96 -62.6(5) . . . . ?
B75 B79 B85 B70 137.6(4) . . . . ?
B75 B79 B85 B74 36.7(4) . . . . ?
B75 B79 B85 B87 100.3(4) . . . . ?
B75 B85 B87 C26 1.6(5) . . . . ?
B75 B85 B87 B70 101.1(5) . . . . ?
B75 B85 B87 B74 -37.0(4) . . . . ?
B75 B85 B87 B96 64.0(5) . . . . ?
C76 C32 C95 C93 -0.4(9) . . . . ?
C77 C18 C89 C90 3.9(9) . . . . ?
B78 C20 C26 C23 -149.5(4) . . . . ?
B78 C20 C26 B60 105.6(4) . . . . ?
B78 C20 C26 B74 66.7(5) . . . . ?
B78 C20 C26 B87 -0.3(5) . . . . ?
B78 C20 C26 B96 -39.4(4) . . . . ?
B78 C20 B60 C26 -100.5(4) . . . . ?
B78 C20 B60 B65 38.2(4) . . . . ?
B78 C20 B60 B74 -63.8(5) . . . . ?
B78 C20 B60 B75 -1.1(5) . . . . ?
B78 C20 B65 B60 -140.1(4) . . . . ?
B78 C20 B65 B75 -100.8(4) . . . . ?
B78 C20 B65 B79 -38.4(4) . . . . ?
B78 C20 B96 C26 137.7(4) . . . . ?
B78 C20 B96 B70 38.1(4) . . . . ?
B78 C20 B96 B87 101.2(4) . . . . ?
B78 B65 B75 B60 -100.0(4) . . . . ?
B78 B65 B75 B74 -63.5(5) . . . . ?
B78 B65 B75 B79 37.3(4) . . . . ?
B78 B65 B75 B85 0.2(5) . . . . ?
B78 B65 B79 B70 -37.1(4) . . . . ?
B78 B65 B79 B75 -137.8(4) . . . . ?
B78 B65 B79 B85 -100.5(5) . . . . ?
B78 B70 B79 B65 36.9(4) . . . . ?
B78 B70 B79 B75 99.8(4) . . . . ?
B78 B70 B79 B85 137.8(4) . . . . ?
B78 B70 B85 B74 64.1(5) . . . . ?
B78 B70 B85 B75 0.9(5) . . . . ?
B78 B70 B85 B79 -37.1(4) . . . . ?
B78 B70 B85 B87 101.5(4) . . . . ?
B78 B70 B87 C26 -0.4(5) . . . . ?
B78 B70 B87 B74 -62.0(5) . . . . ?
B78 B70 B87 B85 -99.4(5) . . . . ?
B78 B70 B87 B96 38.5(4) . . . . ?
B78 B70 B96 C20 -36.8(4) . . . . ?
B78 B70 B96 C26 -99.2(4) . . . . ?
B78 B70 B96 B87 -137.3(4) . . . . ?
B78 B79 B85 B70 37.6(4) . . . . ?
B78 B79 B85 B74 -63.2(5) . . . . ?
B78 B79 B85 B75 -100.0(4) . . . . ?
B78 B79 B85 B87 0.3(6) . . . . ?
B79 B65 B75 B60 -137.2(4) . . . . ?
B79 B65 B75 B74 -100.8(5) . . . . ?
B79 B65 B75 B85 -37.0(4) . . . . ?
B79 B65 B78 C20 135.9(4) . . . . ?
B79 B65 B78 B70 37.8(4) . . . . ?
B79 B65 B78 B96 101.0(4) . . . . ?
B79 B70 B78 C20 -100.2(4) . . . . ?
B79 B70 B78 B65 -37.9(4) . . . . ?
B79 B70 B78 B96 -138.6(4) . . . . ?
B79 B70 B85 B74 101.2(5) . . . . ?
B79 B70 B85 B75 38.0(4) . . . . ?
B79 B70 B85 B87 138.6(4) . . . . ?
B79 B70 B87 C26 62.3(5) . . . . ?
B79 B70 B87 B74 0.7(5) . . . . ?
B79 B70 B87 B85 -36.7(4) . . . . ?
B79 B70 B87 B96 101.1(4) . . . . ?
B79 B70 B96 C20 -0.1(5) . . . . ?
B79 B70 B96 C26 -62.5(5) . . . . ?
B79 B70 B96 B78 36.8(4) . . . . ?
B79 B70 B96 B87 -100.5(5) . . . . ?
B79 B75 B85 B70 -38.2(4) . . . . ?
B79 B75 B85 B74 -138.9(4) . . . . ?
B79 B75 B85 B87 -101.9(5) . . . . ?
B79 B78 B96 C20 99.1(4) . . . . ?
B79 B78 B96 C26 61.9(5) . . . . ?
B79 B78 B96 B70 -37.4(4) . . . . ?
B79 B78 B96 B87 1.0(5) . . . . ?
B79 B85 B87 C26 -62.1(5) . . . . ?
B79 B85 B87 B70 37.5(4) . . . . ?
B79 B85 B87 B74 -100.7(5) . . . . ?
B79 B85 B87 B96 0.3(5) . . . . ?
C80 C31 C43 O7 -180.0(5) . . . . ?
C80 C31 C43 C68 2.5(8) . . . . ?
B81 C39 C40 C86 27.9(7) . . . . ?
B81 C39 C40 C90 -154.4(5) . . . . ?
B81 C39 C53 C30 108.6(5) . . . . ?
B81 C39 C53 B91 -144.3(4) . . . . ?
B81 C39 C53 B101 -39.3(4) . . . . ?
B81 C39 C53 B105 -105.6(5) . . . . ?
B81 C39 B91 C53 33.0(4) . . . . ?
B81 C39 B91 B97 -105.9(4) . . . . ?
B81 C39 B91 B103 -66.7(5) . . . . ?
B81 C39 B91 B105 -3.5(6) . . . . ?
B81 C39 B97 B91 103.0(5) . . . . ?
B81 C39 B97 B100 -37.2(4) . . . . ?
B81 C39 B97 B103 63.8(6) . . . . ?
B81 C39 B97 B104 1.5(6) . . . . ?
B81 C39 B100 B97 141.1(4) . . . . ?
B81 C39 B100 B102 38.7(4) . . . . ?
B81 C39 B100 B104 101.7(4) . . . . ?
B81 C53 B91 C39 -33.2(4) . . . . ?
B81 C53 B91 B97 2.6(5) . . . . ?
B81 C53 B91 B103 65.6(5) . . . . ?
B81 C53 B91 B105 104.9(5) . . . . ?
B81 C53 B101 B102 -38.0(4) . . . . ?
B81 C53 B101 B105 -140.3(4) . . . . ?
B81 C53 B101 B106 -101.0(5) . . . . ?
B81 C53 B105 B91 -103.4(5) . . . . ?
B81 C53 B105 B101 38.0(4) . . . . ?
B81 C53 B105 B103 -64.5(6) . . . . ?
B81 C53 B105 B106 -1.6(5) . . . . ?
B81 B100 B102 B101 38.3(4) . . . . ?
B81 B100 B102 B104 138.6(5) . . . . ?
B81 B100 B102 B106 100.8(5) . . . . ?
B81 B100 B104 B97 101.5(5) . . . . ?
B81 B100 B104 B102 -36.7(4) . . . . ?
B81 B100 B104 B103 64.5(5) . . . . ?
B81 B100 B104 B106 1.2(6) . . . . ?
B81 B101 B102 B100 -37.9(4) . . . . ?
B81 B101 B102 B104 -100.6(5) . . . . ?
B81 B101 B102 B106 -137.7(5) . . . . ?
B81 B101 B105 C53 -35.2(4) . . . . ?
B81 B101 B105 B91 -0.7(6) . . . . ?
B81 B101 B105 B103 62.4(5) . . . . ?
B81 B101 B105 B106 100.0(5) . . . . ?
B81 B101 B106 B102 37.2(4) . . . . ?
B81 B101 B106 B103 -63.3(6) . . . . ?
B81 B101 B106 B104 -0.1(6) . . . . ?
B81 B101 B106 B105 -100.9(5) . . . . ?
B81 B102 B104 B97 -0.5(7) . . . . ?
B81 B102 B104 B100 36.8(4) . . . . ?
B81 B102 B104 B103 -63.4(6) . . . . ?
B81 B102 B104 B106 -100.7(5) . . . . ?
B81 B102 B106 B101 -38.1(4) . . . . ?
B81 B102 B106 B103 63.3(6) . . . . ?
B81 B102 B106 B104 100.4(5) . . . . ?
B81 B102 B106 B105 -0.6(6) . . . . ?
C84 C98 C99 C92 -1.3(9) . . . . ?
B85 B70 B78 C20 -63.0(5) . . . . ?
B85 B70 B78 B65 -0.8(5) . . . . ?
B85 B70 B78 B79 37.1(4) . . . . ?
B85 B70 B78 B96 -101.5(4) . . . . ?
B85 B70 B79 B65 -101.0(4) . . . . ?
B85 B70 B79 B75 -38.0(4) . . . . ?
B85 B70 B79 B78 -137.8(4) . . . . ?
B85 B70 B87 C26 99.0(4) . . . . ?
B85 B70 B87 B74 37.4(4) . . . . ?
B85 B70 B87 B96 137.8(4) . . . . ?
B85 B70 B96 C20 62.7(5) . . . . ?
B85 B70 B96 C26 0.4(5) . . . . ?
B85 B70 B96 B78 99.6(5) . . . . ?
B85 B70 B96 B87 -37.7(4) . . . . ?
B85 B74 B75 B60 136.9(4) . . . . ?
B85 B74 B75 B65 100.8(5) . . . . ?
B85 B74 B75 B79 36.6(4) . . . . ?
B85 B74 B87 C26 -135.3(4) . . . . ?
B85 B74 B87 B70 -37.3(4) . . . . ?
B85 B74 B87 B96 -99.8(4) . . . . ?
B85 B75 B79 B65 138.4(4) . . . . ?
B85 B75 B79 B70 37.9(4) . . . . ?
B85 B75 B79 B78 101.2(5) . . . . ?
B85 B87 B96 C20 -61.1(5) . . . . ?
B85 B87 B96 C26 -98.3(4) . . . . ?
B85 B87 B96 B70 37.4(4) . . . . ?
B85 B87 B96 B78 -0.8(5) . . . . ?
C86 C40 C90 C89 -4.3(8) . . . . ?
B87 C26 B60 C20 99.8(4) . . . . ?
B87 C26 B60 B65 63.4(5) . . . . ?
B87 C26 B60 B74 -38.1(4) . . . . ?
B87 C26 B60 B75 0.2(5) . . . . ?
B87 C26 B74 B60 140.3(4) . . . . ?
B87 C26 B74 B75 101.9(4) . . . . ?
B87 C26 B74 B85 39.2(4) . . . . ?
B87 C26 B96 C20 -137.8(4) . . . . ?
B87 C26 B96 B70 -39.2(4) . . . . ?
B87 C26 B96 B78 -101.8(4) . . . . ?
B87 B70 B78 C20 0.2(5) . . . . ?
B87 B70 B78 B65 62.4(5) . . . . ?
B87 B70 B78 B79 100.3(5) . . . . ?
B87 B70 B78 B96 -38.3(4) . . . . ?
B87 B70 B79 B65 -64.0(5) . . . . ?
B87 B70 B79 B75 -1.1(5) . . . . ?
B87 B70 B79 B78 -100.9(4) . . . . ?
B87 B70 B79 B85 37.0(4) . . . . ?
B87 B70 B85 B74 -37.4(4) . . . . ?
B87 B70 B85 B75 -100.6(4) . . . . ?
B87 B70 B85 B79 -138.6(4) . . . . ?
B87 B70 B96 C20 100.4(4) . . . . ?
B87 B70 B96 C26 38.0(4) . . . . ?
B87 B70 B96 B78 137.3(4) . . . . ?
B87 B74 B75 B60 99.6(4) . . . . ?
B87 B74 B75 B65 63.5(5) . . . . ?
B87 B74 B75 B79 -0.7(5) . . . . ?
B87 B74 B75 B85 -37.2(4) . . . . ?
B87 B74 B85 B70 37.5(4) . . . . ?
B87 B74 B85 B75 138.5(4) . . . . ?
B87 B74 B85 B79 101.6(5) . . . . ?
C89 C18 C77 C86 -5.1(8) . . . . ?
C90 C40 C86 C77 3.2(8) . . . . ?
B91 C39 C40 C86 166.8(5) . . . . ?
B91 C39 C40 C90 -15.6(7) . . . . ?
B91 C39 C53 C30 -107.1(5) . . . . ?
B91 C39 C53 B81 144.3(4) . . . . ?
B91 C39 C53 B101 105.0(5) . . . . ?
B91 C39 C53 B105 38.7(4) . . . . ?
B91 C39 B81 C53 -33.1(4) . . . . ?
B91 C39 B81 B100 105.5(5) . . . . ?
B91 C39 B81 B101 3.0(5) . . . . ?
B91 C39 B81 B102 66.0(5) . . . . ?
B91 C39 B97 B100 -140.2(4) . . . . ?
B91 C39 B97 B103 -39.2(4) . . . . ?
B91 C39 B97 B104 -101.5(5) . . . . ?
B91 C39 B100 B81 -103.1(4) . . . . ?
B91 C39 B100 B97 38.0(4) . . . . ?
B91 C39 B100 B102 -64.4(5) . . . . ?
B91 C39 B100 B104 -1.4(5) . . . . ?
B91 C53 B81 C39 33.0(4) . . . . ?
B91 C53 B81 B100 -2.7(5) . . . . ?
B91 C53 B81 B101 -105.1(4) . . . . ?
B91 C53 B81 B102 -66.4(5) . . . . ?
B91 C53 B101 B81 103.6(5) . . . . ?
B91 C53 B101 B102 65.6(5) . . . . ?
B91 C53 B101 B105 -36.7(4) . . . . ?
B91 C53 B101 B106 2.6(6) . . . . ?
B91 C53 B105 B101 141.3(5) . . . . ?
B91 C53 B105 B103 38.8(4) . . . . ?
B91 C53 B105 B106 101.8(5) . . . . ?
B91 B97 B100 C39 -35.2(4) . . . . ?
B91 B97 B100 B81 -0.2(5) . . . . ?
B91 B97 B100 B102 62.7(5) . . . . ?
B91 B97 B100 B104 100.3(5) . . . . ?
B91 B97 B103 B104 -137.2(5) . . . . ?
B91 B97 B103 B105 -36.8(5) . . . . ?
B91 B97 B103 B106 -99.5(5) . . . . ?
B91 B97 B104 B100 -100.1(5) . . . . ?
B91 B97 B104 B102 -62.6(6) . . . . ?
B91 B97 B104 B103 38.0(4) . . . . ?
B91 B97 B104 B106 0.8(6) . . . . ?
B91 B103 B104 B97 -38.2(4) . . . . ?
B91 B103 B104 B100 -1.0(6) . . . . ?
B91 B103 B104 B102 62.7(5) . . . . ?
B91 B103 B104 B106 100.0(5) . . . . ?
B91 B103 B105 C53 -38.7(4) . . . . ?
B91 B103 B105 B101 -100.7(5) . . . . ?
B91 B103 B105 B106 -138.3(5) . . . . ?
B91 B103 B106 B101 -0.2(7) . . . . ?
B91 B103 B106 B102 -64.0(6) . . . . ?
B91 B103 B106 B104 -101.2(5) . . . . ?
B91 B103 B106 B105 37.1(4) . . . . ?
B91 B105 B106 B101 101.2(5) . . . . ?
B91 B105 B106 B102 63.5(6) . . . . ?
B91 B105 B106 B103 -37.1(4) . . . . ?
B91 B105 B106 B104 0.0(6) . . . . ?
C92 C24 C51 O5 175.0(5) . . . . ?
C92 C24 C51 C84 -1.8(8) . . . . ?
C93 C30 C53 C39 112.6(5) . . . . ?
C93 C30 C53 B81 -177.2(5) . . . . ?
C93 C30 C53 B91 43.5(6) . . . . ?
C93 C30 C53 B101 -103.3(6) . . . . ?
C93 C30 C53 B105 -29.0(7) . . . . ?
C93 C30 C61 C76 0.3(8) . . . . ?
C95 C32 C76 C61 1.1(8) . . . . ?
B96 C20 C26 C23 -110.0(5) . . . . ?
B96 C20 C26 B60 145.0(4) . . . . ?
B96 C20 C26 B74 106.1(4) . . . . ?
B96 C20 C26 B87 39.2(4) . . . . ?
B96 C20 B60 C26 -32.2(4) . . . . ?
B96 C20 B60 B65 106.5(4) . . . . ?
B96 C20 B60 B74 4.4(5) . . . . ?
B96 C20 B60 B75 67.2(5) . . . . ?
B96 C20 B65 B60 -102.6(4) . . . . ?
B96 C20 B65 B75 -63.3(5) . . . . ?
B96 C20 B65 B78 37.5(4) . . . . ?
B96 C20 B65 B79 -0.9(5) . . . . ?
B96 C20 B78 B65 -141.2(4) . . . . ?
B96 C20 B78 B70 -38.2(4) . . . . ?
B96 C20 B78 B79 -101.8(4) . . . . ?
B96 C26 B60 C20 32.1(4) . . . . ?
B96 C26 B60 B65 -4.3(5) . . . . ?
B96 C26 B60 B74 -105.9(4) . . . . ?
B96 C26 B60 B75 -67.5(4) . . . . ?
B96 C26 B74 B60 102.3(4) . . . . ?
B96 C26 B74 B75 63.9(5) . . . . ?
B96 C26 B74 B85 1.2(5) . . . . ?
B96 C26 B74 B87 -38.0(4) . . . . ?
B96 C26 B87 B70 38.7(4) . . . . ?
B96 C26 B87 B74 140.2(4) . . . . ?
B96 C26 B87 B85 101.0(4) . . . . ?
B96 B70 B78 C20 38.4(4) . . . . ?
B96 B70 B78 B65 100.7(4) . . . . ?
B96 B70 B78 B79 138.6(4) . . . . ?
B96 B70 B79 B65 -0.4(5) . . . . ?
B96 B70 B79 B75 62.5(5) . . . . ?
B96 B70 B79 B78 -37.3(4) . . . . ?
B96 B70 B79 B85 100.5(4) . . . . ?
B96 B70 B85 B74 0.4(6) . . . . ?
B96 B70 B85 B75 -62.9(5) . . . . ?
B96 B70 B85 B79 -100.9(5) . . . . ?
B96 B70 B85 B87 37.7(4) . . . . ?
B96 B70 B87 C26 -38.8(4) . . . . ?
B96 B70 B87 B74 -100.4(4) . . . . ?
B96 B70 B87 B85 -137.8(4) . . . . ?
B96 B78 B79 B65 -101.7(4) . . . . ?
B96 B78 B79 B70 36.8(4) . . . . ?
B96 B78 B79 B75 -64.4(5) . . . . ?
B96 B78 B79 B85 -0.8(6) . . . . ?
B97 C39 C40 C86 -120.5(6) . . . . ?
B97 C39 C40 C90 57.2(7) . . . . ?
B97 C39 C53 C30 -145.4(5) . . . . ?
B97 C39 C53 B81 106.0(4) . . . . ?
B97 C39 C53 B91 -38.3(4) . . . . ?
B97 C39 C53 B101 66.7(5) . . . . ?
B97 C39 C53 B105 0.5(6) . . . . ?
B97 C39 B81 C53 -101.0(4) . . . . ?
B97 C39 B81 B100 37.6(4) . . . . ?
B97 C39 B81 B101 -64.9(5) . . . . ?
B97 C39 B81 B102 -1.8(6) . . . . ?
B97 C39 B91 C53 138.9(4) . . . . ?
B97 C39 B91 B103 39.2(4) . . . . ?
B97 C39 B91 B105 102.4(5) . . . . ?
B97 C39 B100 B81 -141.1(4) . . . . ?
B97 C39 B100 B102 -102.4(5) . . . . ?
B97 C39 B100 B104 -39.4(4) . . . . ?
B97 B91 B103 B104 38.5(4) . . . . ?
B97 B91 B103 B105 138.9(5) . . . . ?
B97 B91 B103 B106 102.2(5) . . . . ?
B97 B91 B105 C53 98.6(5) . . . . ?
B97 B91 B105 B101 64.2(6) . . . . ?
B97 B91 B105 B103 -37.0(5) . . . . ?
B97 B91 B105 B106 0.5(6) . . . . ?
B97 B100 B102 B81 -100.8(5) . . . . ?
B97 B100 B102 B101 -62.4(5) . . . . ?
B97 B100 B102 B104 37.8(4) . . . . ?
B97 B100 B102 B106 0.0(6) . . . . ?
B97 B100 B104 B102 -138.2(5) . . . . ?
B97 B100 B104 B103 -37.0(4) . . . . ?
B97 B100 B104 B106 -100.3(5) . . . . ?
B97 B103 B104 B100 37.2(4) . . . . ?
B97 B103 B104 B102 100.9(5) . . . . ?
B97 B103 B104 B106 138.2(5) . . . . ?
B97 B103 B105 C53 -1.9(7) . . . . ?
B97 B103 B105 B91 36.8(5) . . . . ?
B97 B103 B105 B101 -64.0(6) . . . . ?
B97 B103 B105 B106 -101.5(6) . . . . ?
B97 B103 B106 B101 63.2(6) . . . . ?
B97 B103 B106 B102 -0.6(6) . . . . ?
B97 B103 B106 B104 -37.9(4) . . . . ?
B97 B103 B106 B105 100.5(5) . . . . ?
B97 B104 B106 B101 -63.9(6) . . . . ?
B97 B104 B106 B102 -101.3(5) . . . . ?
B97 B104 B106 B103 37.0(4) . . . . ?
B97 B104 B106 B105 -0.5(6) . . . . ?
B100 C39 C40 C86 -44.7(7) . . . . ?
B100 C39 C40 C90 133.0(5) . . . . ?
B100 C39 C53 C30 147.0(5) . . . . ?
B100 C39 C53 B81 38.4(4) . . . . ?
B100 C39 C53 B91 -105.9(5) . . . . ?
B100 C39 C53 B101 -0.9(5) . . . . ?
B100 C39 C53 B105 -67.2(5) . . . . ?
B100 C39 B81 C53 -138.6(4) . . . . ?
B100 C39 B81 B101 -102.5(5) . . . . ?
B100 C39 B81 B102 -39.4(4) . . . . ?
B100 C39 B91 C53 100.6(4) . . . . ?
B100 C39 B91 B97 -38.3(4) . . . . ?
B100 C39 B91 B103 0.8(5) . . . . ?
B100 C39 B91 B105 64.1(5) . . . . ?
B100 C39 B97 B91 140.2(4) . . . . ?
B100 C39 B97 B103 101.0(5) . . . . ?
B100 C39 B97 B104 38.6(4) . . . . ?
B100 B81 B101 C53 -97.5(5) . . . . ?
B100 B81 B101 B102 38.6(4) . . . . ?
B100 B81 B101 B105 -62.3(6) . . . . ?
B100 B81 B101 B106 0.8(6) . . . . ?
B100 B81 B102 B101 -137.4(5) . . . . ?
B100 B81 B102 B104 -36.7(5) . . . . ?
B100 B81 B102 B106 -100.0(5) . . . . ?
B100 B97 B103 B91 100.2(4) . . . . ?
B100 B97 B103 B104 -37.0(4) . . . . ?
B100 B97 B103 B105 63.4(6) . . . . ?
B100 B97 B103 B106 0.6(6) . . . . ?
B100 B97 B104 B102 37.6(4) . . . . ?
B100 B97 B104 B103 138.2(5) . . . . ?
B100 B97 B104 B106 100.9(5) . . . . ?
B100 B102 B104 B97 -37.4(4) . . . . ?
B100 B102 B104 B103 -100.2(5) . . . . ?
B100 B102 B104 B106 -137.5(5) . . . . ?
B100 B102 B106 B101 -101.0(5) . . . . ?
B100 B102 B106 B103 0.4(6) . . . . ?
B100 B102 B106 B104 37.5(4) . . . . ?
B100 B102 B106 B105 -63.5(5) . . . . ?
B100 B104 B106 B101 -0.7(7) . . . . ?
B100 B104 B106 B102 -38.1(4) . . . . ?
B100 B104 B106 B103 100.2(5) . . . . ?
B100 B104 B106 B105 62.7(6) . . . . ?
B101 C53 B81 C39 138.1(4) . . . . ?
B101 C53 B81 B100 102.4(4) . . . . ?
B101 C53 B81 B102 38.8(4) . . . . ?
B101 C53 B91 C39 -101.5(5) . . . . ?
B101 C53 B91 B97 -65.7(5) . . . . ?
B101 C53 B91 B103 -2.7(6) . . . . ?
B101 C53 B91 B105 36.6(5) . . . . ?
B101 C53 B105 B91 -141.3(5) . . . . ?
B101 C53 B105 B103 -102.5(5) . . . . ?
B101 C53 B105 B106 -39.5(4) . . . . ?
B101 B81 B100 C39 97.3(5) . . . . ?
B101 B81 B100 B97 62.9(5) . . . . ?
B101 B81 B100 B102 -38.4(5) . . . . ?
B101 B81 B100 B104 -1.3(6) . . . . ?
B101 B81 B102 B100 137.4(5) . . . . ?
B101 B81 B102 B104 100.7(5) . . . . ?
B101 B81 B102 B106 37.4(4) . . . . ?
B101 B102 B104 B97 63.5(6) . . . . ?
B101 B102 B104 B100 100.8(5) . . . . ?
B101 B102 B104 B103 0.6(6) . . . . ?
B101 B102 B104 B106 -36.7(4) . . . . ?
B101 B102 B106 B103 101.3(5) . . . . ?
B101 B102 B106 B104 138.5(5) . . . . ?
B101 B102 B106 B105 37.4(4) . . . . ?
B101 B105 B106 B102 -37.7(4) . . . . ?
B101 B105 B106 B103 -138.3(5) . . . . ?
B101 B105 B106 B104 -101.1(5) . . . . ?
B102 B81 B100 C39 135.7(5) . . . . ?
B102 B81 B100 B97 101.3(5) . . . . ?
B102 B81 B100 B104 37.1(5) . . . . ?
B102 B81 B101 C53 -136.1(5) . . . . ?
B102 B81 B101 B105 -100.9(5) . . . . ?
B102 B81 B101 B106 -37.8(5) . . . . ?
B102 B100 B104 B97 138.2(5) . . . . ?
B102 B100 B104 B103 101.2(5) . . . . ?
B102 B100 B104 B106 37.9(5) . . . . ?
B102 B101 B105 C53 -97.4(4) . . . . ?
B102 B101 B105 B91 -63.0(6) . . . . ?
B102 B101 B105 B103 0.1(6) . . . . ?
B102 B101 B105 B106 37.7(4) . . . . ?
B102 B101 B106 B103 -100.5(5) . . . . ?
B102 B101 B106 B104 -37.2(5) . . . . ?
B102 B101 B106 B105 -138.0(5) . . . . ?
B102 B104 B106 B101 37.4(5) . . . . ?
B102 B104 B106 B103 138.3(5) . . . . ?
B102 B104 B106 B105 100.8(5) . . . . ?
B103 B91 B97 C39 -135.4(5) . . . . ?
B103 B91 B97 B100 -100.6(5) . . . . ?
B103 B91 B97 B104 -38.0(4) . . . . ?
B103 B91 B105 C53 135.6(5) . . . . ?
B103 B91 B105 B101 101.2(6) . . . . ?
B103 B91 B105 B106 37.5(5) . . . . ?
B103 B97 B100 C39 -98.4(4) . . . . ?
B103 B97 B100 B81 -63.3(5) . . . . ?
B103 B97 B100 B102 -0.4(6) . . . . ?
B103 B97 B100 B104 37.2(4) . . . . ?
B103 B97 B104 B100 -138.2(5) . . . . ?
B103 B97 B104 B102 -100.6(5) . . . . ?
B103 B97 B104 B106 -37.2(4) . . . . ?
B103 B104 B106 B101 -100.9(5) . . . . ?
B103 B104 B106 B102 -138.3(5) . . . . ?
B103 B104 B106 B105 -37.5(5) . . . . ?
B103 B105 B106 B101 138.3(5) . . . . ?
B103 B105 B106 B102 100.6(5) . . . . ?
B103 B105 B106 B104 37.2(4) . . . . ?
B104 B97 B100 C39 -135.6(4) . . . . ?
B104 B97 B100 B81 -100.5(5) . . . . ?
B104 B97 B100 B102 -37.6(4) . . . . ?
B104 B97 B103 B91 137.2(5) . . . . ?
B104 B97 B103 B105 100.4(5) . . . . ?
B104 B97 B103 B106 37.7(4) . . . . ?
B104 B100 B102 B81 -138.6(5) . . . . ?
B104 B100 B102 B101 -100.2(5) . . . . ?
B104 B100 B102 B106 -37.8(5) . . . . ?
B104 B102 B106 B101 -138.5(5) . . . . ?
B104 B102 B106 B103 -37.1(4) . . . . ?
B104 B102 B106 B105 -101.0(5) . . . . ?
B104 B103 B105 C53 62.3(6) . . . . ?
B104 B103 B105 B91 101.0(5) . . . . ?
B104 B103 B105 B101 0.2(6) . . . . ?
B104 B103 B105 B106 -37.3(4) . . . . ?
B104 B103 B106 B101 101.0(5) . . . . ?
B104 B103 B106 B102 37.2(4) . . . . ?
B104 B103 B106 B105 138.3(5) . . . . ?
B105 C53 B81 C39 100.5(4) . . . . ?
B105 C53 B81 B100 64.8(5) . . . . ?
B105 C53 B81 B101 -37.6(4) . . . . ?
B105 C53 B81 B102 1.2(5) . . . . ?
B105 C53 B91 C39 -138.1(5) . . . . ?
B105 C53 B91 B97 -102.3(5) . . . . ?
B105 C53 B91 B103 -39.4(4) . . . . ?
B105 C53 B101 B81 140.3(4) . . . . ?
B105 C53 B101 B102 102.3(5) . . . . ?
B105 C53 B101 B106 39.3(4) . . . . ?
B105 B91 B97 C39 -98.2(4) . . . . ?
B105 B91 B97 B100 -63.4(5) . . . . ?
B105 B91 B97 B103 37.2(4) . . . . ?
B105 B91 B97 B104 -0.8(6) . . . . ?
B105 B91 B103 B97 -138.9(5) . . . . ?
B105 B91 B103 B104 -100.4(5) . . . . ?
B105 B91 B103 B106 -36.8(5) . . . . ?
B105 B101 B102 B81 100.2(5) . . . . ?
B105 B101 B102 B100 62.3(6) . . . . ?
B105 B101 B102 B104 -0.4(6) . . . . ?
B105 B101 B102 B106 -37.5(4) . . . . ?
B105 B101 B106 B102 138.0(5) . . . . ?
B105 B101 B106 B103 37.6(5) . . . . ?
B105 B101 B106 B104 100.8(5) . . . . ?
B105 B103 B104 B97 -101.4(5) . . . . ?
B105 B103 B104 B100 -64.2(5) . . . . ?
B105 B103 B104 B102 -0.5(6) . . . . ?
B105 B103 B104 B106 36.8(4) . . . . ?
B105 B103 B106 B101 -37.3(5) . . . . ?
B105 B103 B106 B102 -101.1(5) . . . . ?
B105 B103 B106 B104 -138.3(5) . . . . ?
B106 B101 B102 B81 137.7(5) . . . . ?
B106 B101 B102 B100 99.8(5) . . . . ?
B106 B101 B102 B104 37.1(4) . . . . ?
B106 B101 B105 C53 -135.2(5) . . . . ?
B106 B101 B105 B91 -100.7(5) . . . . ?
B106 B101 B105 B103 -37.6(4) . . . . ?
B106 B102 B104 B97 100.2(5) . . . . ?
B106 B102 B104 B100 137.5(5) . . . . ?
B106 B102 B104 B103 37.3(4) . . . . ?
B106 B103 B104 B97 -138.2(5) . . . . ?
B106 B103 B104 B100 -101.0(5) . . . . ?
B106 B103 B104 B102 -37.3(4) . . . . ?
B106 B103 B105 C53 99.6(5) . . . . ?
B106 B103 B105 B91 138.3(5) . . . . ?
B106 B103 B105 B101 37.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2118111'
loop_
_audit_author_name
_audit_author_address
'Xiaodong Yang'
;xianjiaotong University
China
;
_audit_update_record             
;
2021-10-27 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;
_audit_creation_date             2019-04-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H34 B10 N2 S2'
_chemical_formula_sum            'C38 H34 B10 N2 S2'
_chemical_formula_weight         690.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.207(5)
_cell_length_b                   13.006(6)
_cell_length_c                   13.541(6)
_cell_angle_alpha                94.160(6)
_cell_angle_beta                 90.439(7)
_cell_angle_gamma                97.056(6)
_cell_volume                     1779.2(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4495
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.319
_cell_measurement_theta_min      2.265
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4818
_reflns_number_total             7306
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.022
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2118112'
loop_
_audit_author_name
_audit_author_address
'Xiaodong Yang'
;xianjiaotong University
China
;
_audit_update_record             
;
2021-10-27 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;
_audit_creation_date             2019-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'B10 C38 N2 Se2'
_chemical_formula_sum            'C38 B10 N2 Se2'
_chemical_formula_weight         750.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   14.546(8)
_cell_length_b                   10.201(6)
_cell_length_c                   24.680(14)
_cell_angle_alpha                90
_cell_angle_beta                 95.087(8)
_cell_angle_gamma                90
_cell_volume                     3648(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5008
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.794
_cell_measurement_theta_min      2.442
_shelx_estimated_absorpt_T_max   0.735
_shelx_estimated_absorpt_T_min   0.649
_exptl_absorpt_coefficient_mu    2.057
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1028
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34561
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.670
_diffrn_reflns_theta_min         1.567
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3789
_reflns_number_total             6866
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6866
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.0690
_refine_ls_restrained_S_all      1.168
_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)+(0.1000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.2148
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.48651(5) 0.73535(7) 0.20830(3) 0.0542(3) Uani 1 1 d . . . . .
Se2 Se 0.00384(6) 0.94553(8) -0.15055(3) 0.0678(3) Uani 1 1 d . . . . .
C1 C 0.0150(5) 0.7705(7) -0.1254(3) 0.0498(17) Uani 1 1 d . . . . .
C2 C 0.4162(4) 0.7985(6) -0.1540(2) 0.0355(14) Uani 1 1 d . . . . .
C3 C 0.4582(4) 0.7269(5) 0.0904(2) 0.0372(14) Uani 1 1 d . . . . .
N4 N 0.5535(4) 0.7452(5) 0.0885(2) 0.0435(13) Uani 1 1 d . . . . .
C5 C 0.4173(5) 0.7159(6) 0.1405(2) 0.0436(16) Uani 1 1 d . . . . .
C6 C 0.3833(5) 0.9197(6) -0.1383(3) 0.0450(16) Uani 1 1 d . . . . .
C7 C 0.5059(4) 0.7869(6) -0.1799(2) 0.0347(14) Uani 1 1 d . . . . .
C8 C 0.1371(4) 0.9509(6) -0.0590(3) 0.0426(16) Uani 1 1 d . . . . .
N9 N 0.1647(3) 0.8282(5) -0.0802(2) 0.0429(13) Uani 1 1 d . . . . .
C10 C 0.6070(5) 0.6439(6) -0.0509(2) 0.0442(16) Uani 1 1 d . . . . .
C11 C 0.6031(4) 0.7656(5) -0.0772(2) 0.0326(13) Uani 1 1 d . . . . .
C12 C 0.3001(4) 0.9303(6) -0.1142(3) 0.0410(15) Uani 1 1 d . . . . .
C13 C 0.6076(4) 0.7705(6) -0.1378(2) 0.0341(14) Uani 1 1 d . . . . .
C14 C 0.5950(4) 0.8798(6) -0.0467(3) 0.0436(16) Uani 1 1 d . . . . .
C15 C 0.6240(5) 0.7064(6) 0.1306(3) 0.0438(16) Uani 1 1 d . . . . .
C16 C 0.0620(5) 1.0172(6) -0.0854(3) 0.0486(17) Uani 1 1 d . . . . .
C17 C 0.5824(4) 0.7525(6) 0.0335(2) 0.0383(15) Uani 1 1 d . . . . .
C18 C 0.3622(4) 0.6882(6) -0.1479(3) 0.0463(17) Uani 1 1 d . . . . .
B19 B 0.6831(5) 0.6720(8) -0.1681(3) 0.0424(18) Uani 1 1 d . . . . .
C20 C 0.1819(5) 1.0011(7) -0.0109(3) 0.0549(18) Uani 1 1 d . . . . .
C21 C 0.2481(4) 0.8181(6) -0.1062(2) 0.0395(15) Uani 1 1 d . . . . .
B22 B 0.5121(5) 0.6996(7) -0.2384(3) 0.0446(19) Uani 1 1 d . . . . .
C23 C 0.5843(4) 0.8725(6) 0.0093(2) 0.0401(15) Uani 1 1 d . . . . .
C24 C 0.2796(4) 0.6976(6) -0.1242(3) 0.0504(18) Uani 1 1 d . . . . .
B25 B 0.6062(5) 0.7753(8) -0.2704(3) 0.0465(19) Uani 1 1 d . . . . .
B26 B 0.5823(5) 0.9181(7) -0.1717(3) 0.0427(18) Uani 1 1 d . . . . .
C27 C 0.3030(5) 0.7086(7) 0.0431(3) 0.058(2) Uani 1 1 d . . . . .
C28 C 0.5962(5) 0.6378(7) 0.0050(3) 0.0490(17) Uani 1 1 d . . . . .
C29 C 0.6015(5) 0.6922(7) 0.1853(3) 0.0488(17) Uani 1 1 d . . . . .
B32 B 0.5622(5) 0.6377(7) -0.1744(3) 0.0394(17) Uani 1 1 d . . . . .
C33 C 0.4003(5) 0.7226(6) 0.0418(3) 0.0476(17) Uani 1 1 d . . . . .
C34 C 0.1513(5) 1.1202(8) 0.0107(3) 0.062(2) Uani 1 1 d . . . . .
C35 C 0.0931(4) 0.7326(6) -0.0920(3) 0.0439(16) Uani 1 1 d . . . . .
C36 C 0.3224(5) 0.6971(8) 0.1403(3) 0.0581(19) Uani 1 1 d . . . . .
B37 B 0.5261(5) 0.8734(8) -0.2364(3) 0.0450(19) Uani 1 1 d . . . . .
C38 C 0.7149(5) 0.6901(7) 0.1183(3) 0.0562(19) Uani 1 1 d . . . . .
B39 B 0.6966(5) 0.8486(8) -0.1660(3) 0.0426(18) Uani 1 1 d . . . . .
C40 C 0.7603(6) 0.6361(10) 0.2134(3) 0.080(3) Uani 1 1 d . . . . .
B41 B 0.6253(5) 0.6298(8) -0.2330(3) 0.047(2) Uani 1 1 d . . . . .
B42 B 0.6471(5) 0.9111(8) -0.2299(3) 0.0466(19) Uani 1 1 d . . . . .
C44 C 0.7842(6) 0.6564(9) 0.1603(3) 0.074(2) Uani 1 1 d . . . . .
B45 B 0.7083(6) 0.7602(8) -0.2279(3) 0.049(2) Uani 1 1 d . . . . .
C46 C 0.0301(6) 1.1324(7) -0.0630(3) 0.066(2) Uani 1 1 d . . . . .
C47 C -0.0484(6) 0.5520(8) -0.1173(4) 0.072(2) Uani 1 1 d . . . . .
C48 C 0.0991(5) 0.6090(7) -0.0684(3) 0.0551(19) Uani 1 1 d . . . . .
C49 C -0.0565(5) 0.6774(9) -0.1384(3) 0.070(2) Uani 1 1 d . . . . .
C50 C 0.0756(6) 1.1816(8) -0.0150(4) 0.072(2) Uani 1 1 d . . . . .
C51 C 0.0261(6) 0.5194(7) -0.0826(4) 0.068(2) Uani 1 1 d . . . . .
C52 C 0.6709(6) 0.6531(8) 0.2255(3) 0.070(2) Uani 1 1 d . . . . .
C54 C 0.2653(5) 0.6926(8) 0.0917(3) 0.067(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C5 1.884(6) . ?
Se1 C29 1.866(7) . ?
Se2 C1 1.893(7) . ?
Se2 C16 1.897(7) . ?
C1 C35 1.397(9) . ?
C1 C49 1.424(10) . ?
C2 C6 1.394(8) . ?
C2 C7 1.507(8) . ?
C2 C18 1.388(8) . ?
C3 N4 1.404(8) . ?
C3 C5 1.424(8) . ?
C3 C33 1.404(9) . ?
N4 C15 1.449(8) . ?
N4 C17 1.459(7) . ?
C5 C36 1.394(9) . ?
C6 C12 1.399(9) . ?
C7 C13 1.739(8) . ?
C7 B22 1.705(9) . ?
C7 B26 1.740(9) . ?
C7 B32 1.728(9) . ?
C7 B37 1.697(9) . ?
C8 N9 1.427(7) . ?
C8 C16 1.396(9) . ?
C8 C20 1.400(9) . ?
N9 C21 1.426(8) . ?
N9 C35 1.438(8) . ?
C10 C11 1.399(8) . ?
C10 C28 1.403(9) . ?
C11 C13 1.505(8) . ?
C11 C14 1.398(8) . ?
C12 C21 1.395(8) . ?
C13 B19 1.709(9) . ?
C13 B26 1.746(9) . ?
C13 B32 1.727(9) . ?
C13 B39 1.718(9) . ?
C14 C23 1.405(8) . ?
C15 C29 1.423(9) . ?
C15 C38 1.392(9) . ?
C16 C46 1.396(10) . ?
C17 C23 1.363(8) . ?
C17 C28 1.389(9) . ?
C18 C24 1.386(8) . ?
B19 B32 1.785(10) . ?
B19 B39 1.813(11) . ?
B19 B41 1.793(10) . ?
B19 B45 1.793(10) . ?
C20 C34 1.414(10) . ?
C21 C24 1.398(9) . ?
B22 B25 1.811(11) . ?
B22 B32 1.794(10) . ?
B22 B37 1.785(11) . ?
B22 B41 1.788(11) . ?
B25 B37 1.799(11) . ?
B25 B41 1.757(11) . ?
B25 B42 1.780(11) . ?
B25 B45 1.748(11) . ?
B26 B37 1.786(10) . ?
B26 B39 1.802(11) . ?
B26 B42 1.787(11) . ?
C27 C33 1.427(10) . ?
C27 C54 1.371(10) . ?
C29 C52 1.410(10) . ?
B32 B41 1.782(10) . ?
C34 C50 1.372(11) . ?
C35 C48 1.389(9) . ?
C36 C54 1.397(10) . ?
B37 B42 1.795(11) . ?
C38 C44 1.423(10) . ?
B39 B42 1.791(10) . ?
B39 B45 1.796(11) . ?
C40 C44 1.401(12) . ?
C40 C52 1.370(11) . ?
B41 B45 1.794(12) . ?
B42 B45 1.777(11) . ?
C46 C50 1.398(11) . ?
C47 C49 1.383(11) . ?
C47 C51 1.362(12) . ?
C48 C51 1.422(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C29 Se1 C5 97.3(3) . . ?
C1 Se2 C16 93.8(3) . . ?
C35 C1 Se2 119.7(5) . . ?
C35 C1 C49 119.3(7) . . ?
C49 C1 Se2 121.0(6) . . ?
C6 C2 C7 121.3(5) . . ?
C18 C2 C6 118.5(6) . . ?
C18 C2 C7 120.1(5) . . ?
N4 C3 C5 121.9(5) . . ?
C33 C3 N4 119.6(5) . . ?
C33 C3 C5 118.4(6) . . ?
C3 N4 C15 125.3(5) . . ?
C3 N4 C17 113.9(5) . . ?
C15 N4 C17 116.0(5) . . ?
C3 C5 Se1 122.1(5) . . ?
C36 C5 Se1 118.0(5) . . ?
C36 C5 C3 119.8(6) . . ?
C2 C6 C12 121.2(6) . . ?
C2 C7 C13 118.4(5) . . ?
C2 C7 B22 120.9(5) . . ?
C2 C7 B26 117.3(5) . . ?
C2 C7 B32 117.2(5) . . ?
C2 C7 B37 121.8(5) . . ?
C13 C7 B26 60.2(4) . . ?
B22 C7 C13 110.4(4) . . ?
B22 C7 B26 114.8(5) . . ?
B22 C7 B32 63.0(4) . . ?
B32 C7 C13 59.7(3) . . ?
B32 C7 B26 112.0(5) . . ?
B37 C7 C13 109.9(4) . . ?
B37 C7 B22 63.3(4) . . ?
B37 C7 B26 62.6(4) . . ?
B37 C7 B32 114.0(5) . . ?
C16 C8 N9 119.2(6) . . ?
C16 C8 C20 120.3(6) . . ?
C20 C8 N9 120.5(6) . . ?
C8 N9 C35 116.6(5) . . ?
C21 N9 C8 120.4(5) . . ?
C21 N9 C35 119.3(5) . . ?
C11 C10 C28 119.5(6) . . ?
C10 C11 C13 119.2(5) . . ?
C14 C11 C10 119.4(6) . . ?
C14 C11 C13 121.4(5) . . ?
C21 C12 C6 119.8(5) . . ?
C7 C13 B26 59.9(4) . . ?
C11 C13 C7 119.2(5) . . ?
C11 C13 B19 120.1(5) . . ?
C11 C13 B26 118.7(5) . . ?
C11 C13 B32 116.5(5) . . ?
C11 C13 B39 121.2(5) . . ?
B19 C13 C7 109.9(4) . . ?
B19 C13 B26 114.5(5) . . ?
B19 C13 B32 62.6(4) . . ?
B19 C13 B39 63.9(4) . . ?
B32 C13 C7 59.8(3) . . ?
B32 C13 B26 111.8(5) . . ?
B39 C13 C7 110.2(4) . . ?
B39 C13 B26 62.7(4) . . ?
B39 C13 B32 114.8(5) . . ?
C11 C14 C23 120.5(6) . . ?
C29 C15 N4 120.0(6) . . ?
C38 C15 N4 120.1(6) . . ?
C38 C15 C29 119.8(6) . . ?
C8 C16 Se2 118.7(5) . . ?
C46 C16 Se2 121.4(5) . . ?
C46 C16 C8 119.8(7) . . ?
C23 C17 N4 118.2(5) . . ?
C23 C17 C28 121.7(6) . . ?
C28 C17 N4 119.7(6) . . ?
C24 C18 C2 120.7(6) . . ?
C13 B19 B32 59.2(4) . . ?
C13 B19 B39 58.3(4) . . ?
C13 B19 B41 105.3(5) . . ?
C13 B19 B45 104.5(5) . . ?
B32 B19 B39 107.5(5) . . ?
B32 B19 B41 59.7(4) . . ?
B32 B19 B45 107.4(5) . . ?
B41 B19 B39 107.8(5) . . ?
B45 B19 B39 59.7(4) . . ?
B45 B19 B41 60.0(4) . . ?
C8 C20 C34 119.7(7) . . ?
C12 C21 N9 119.9(5) . . ?
C12 C21 C24 118.6(6) . . ?
C24 C21 N9 121.5(6) . . ?
C7 B22 B25 104.2(5) . . ?
C7 B22 B32 59.1(4) . . ?
C7 B22 B37 58.1(4) . . ?
C7 B22 B41 105.3(5) . . ?
B32 B22 B25 105.6(5) . . ?
B37 B22 B25 60.0(4) . . ?
B37 B22 B32 106.8(5) . . ?
B37 B22 B41 107.0(6) . . ?
B41 B22 B25 58.4(4) . . ?
B41 B22 B32 59.7(4) . . ?
C17 C23 C14 119.1(6) . . ?
C18 C24 C21 121.0(6) . . ?
B37 B25 B22 59.3(4) . . ?
B41 B25 B22 60.1(4) . . ?
B41 B25 B37 107.8(5) . . ?
B41 B25 B42 109.5(5) . . ?
B42 B25 B22 108.4(5) . . ?
B42 B25 B37 60.2(4) . . ?
B45 B25 B22 109.6(5) . . ?
B45 B25 B37 108.7(5) . . ?
B45 B25 B41 61.6(4) . . ?
B45 B25 B42 60.5(4) . . ?
C7 B26 C13 59.9(4) . . ?
C7 B26 B37 57.5(4) . . ?
C7 B26 B39 106.4(5) . . ?
C7 B26 B42 104.7(5) . . ?
C13 B26 B37 105.6(5) . . ?
C13 B26 B39 57.9(4) . . ?
C13 B26 B42 104.2(5) . . ?
B37 B26 B39 108.4(6) . . ?
B37 B26 B42 60.3(4) . . ?
B42 B26 B39 59.9(4) . . ?
C54 C27 C33 120.4(7) . . ?
C17 C28 C10 119.6(6) . . ?
C15 C29 Se1 123.5(5) . . ?
C52 C29 Se1 117.2(5) . . ?
C52 C29 C15 119.1(7) . . ?
C7 B32 B19 106.9(5) . . ?
C7 B32 B22 57.9(4) . . ?
C7 B32 B41 104.6(5) . . ?
C13 B32 C7 60.5(4) . . ?
C13 B32 B19 58.2(4) . . ?
C13 B32 B22 106.9(5) . . ?
C13 B32 B41 105.1(5) . . ?
B19 B32 B22 109.1(5) . . ?
B41 B32 B19 60.4(4) . . ?
B41 B32 B22 60.0(4) . . ?
C3 C33 C27 120.2(6) . . ?
C50 C34 C20 119.0(7) . . ?
C1 C35 N9 118.0(6) . . ?
C48 C35 C1 121.1(6) . . ?
C48 C35 N9 120.9(6) . . ?
C5 C36 C54 121.4(7) . . ?
C7 B37 B22 58.6(4) . . ?
C7 B37 B25 105.1(5) . . ?
C7 B37 B26 59.9(4) . . ?
C7 B37 B42 106.1(5) . . ?
B22 B37 B25 60.7(4) . . ?
B22 B37 B26 108.7(5) . . ?
B22 B37 B42 108.9(6) . . ?
B26 B37 B25 107.2(5) . . ?
B26 B37 B42 59.9(4) . . ?
B42 B37 B25 59.4(4) . . ?
C15 C38 C44 119.7(7) . . ?
C13 B39 B19 57.8(4) . . ?
C13 B39 B26 59.4(4) . . ?
C13 B39 B42 105.2(5) . . ?
C13 B39 B45 104.1(5) . . ?
B26 B39 B19 107.0(5) . . ?
B42 B39 B19 107.1(5) . . ?
B42 B39 B26 59.7(4) . . ?
B42 B39 B45 59.4(4) . . ?
B45 B39 B19 59.6(4) . . ?
B45 B39 B26 106.7(5) . . ?
C52 C40 C44 120.3(7) . . ?
B19 B41 B45 60.0(4) . . ?
B22 B41 B19 109.0(5) . . ?
B22 B41 B45 108.6(6) . . ?
B25 B41 B19 107.8(6) . . ?
B25 B41 B22 61.4(4) . . ?
B25 B41 B32 108.5(5) . . ?
B25 B41 B45 59.0(4) . . ?
B32 B41 B19 59.9(4) . . ?
B32 B41 B22 60.3(4) . . ?
B32 B41 B45 107.5(5) . . ?
B25 B42 B26 107.9(5) . . ?
B25 B42 B37 60.4(4) . . ?
B25 B42 B39 107.8(6) . . ?
B26 B42 B37 59.8(4) . . ?
B26 B42 B39 60.5(4) . . ?
B39 B42 B37 108.5(5) . . ?
B45 B42 B25 58.9(5) . . ?
B45 B42 B26 108.2(5) . . ?
B45 B42 B37 107.6(6) . . ?
B45 B42 B39 60.4(4) . . ?
C40 C44 C38 119.9(8) . . ?
B19 B45 B39 60.7(4) . . ?
B19 B45 B41 60.0(4) . . ?
B25 B45 B19 108.2(5) . . ?
B25 B45 B39 109.0(5) . . ?
B25 B45 B41 59.5(4) . . ?
B25 B45 B42 60.7(4) . . ?
B41 B45 B39 108.6(5) . . ?
B42 B45 B19 108.6(5) . . ?
B42 B45 B39 60.2(4) . . ?
B42 B45 B41 108.0(5) . . ?
C16 C46 C50 119.2(7) . . ?
C51 C47 C49 120.0(7) . . ?
C35 C48 C51 117.5(7) . . ?
C47 C49 C1 119.7(8) . . ?
C34 C50 C46 121.9(7) . . ?
C47 C51 C48 122.3(7) . . ?
C40 C52 C29 121.0(7) . . ?
C27 C54 C36 119.6(7) . . ?

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
Se1 C5 C36 C54 174.7(6) . . . . ?
Se1 C29 C52 C40 -171.5(7) . . . . ?
Se2 C1 C35 N9 -2.9(8) . . . . ?
Se2 C1 C35 C48 173.4(5) . . . . ?
Se2 C1 C49 C47 -176.8(6) . . . . ?
Se2 C16 C46 C50 -179.7(6) . . . . ?
C1 Se2 C16 C8 38.8(6) . . . . ?
C1 Se2 C16 C46 -140.0(6) . . . . ?
C1 C35 C48 C51 4.6(10) . . . . ?
C2 C6 C12 C21 -0.6(10) . . . . ?
C2 C7 C13 C11 1.3(7) . . . . ?
C2 C7 C13 B19 145.7(5) . . . . ?
C2 C7 C13 B26 -106.9(6) . . . . ?
C2 C7 C13 B32 106.7(6) . . . . ?
C2 C7 C13 B39 -145.7(5) . . . . ?
C2 C7 B22 B25 152.9(5) . . . . ?
C2 C7 B22 B32 -107.1(6) . . . . ?
C2 C7 B22 B37 112.8(6) . . . . ?
C2 C7 B22 B41 -146.5(5) . . . . ?
C2 C7 B26 C13 108.8(5) . . . . ?
C2 C7 B26 B37 -113.7(6) . . . . ?
C2 C7 B26 B39 144.6(5) . . . . ?
C2 C7 B26 B42 -153.0(5) . . . . ?
C2 C7 B32 C13 -108.6(5) . . . . ?
C2 C7 B32 B19 -145.0(5) . . . . ?
C2 C7 B32 B22 112.7(6) . . . . ?
C2 C7 B32 B41 152.1(5) . . . . ?
C2 C7 B37 B22 -111.4(6) . . . . ?
C2 C7 B37 B25 -152.1(5) . . . . ?
C2 C7 B37 B26 106.6(6) . . . . ?
C2 C7 B37 B42 146.1(5) . . . . ?
C2 C18 C24 C21 0.5(11) . . . . ?
C3 N4 C15 C29 -24.1(9) . . . . ?
C3 N4 C15 C38 159.5(6) . . . . ?
C3 N4 C17 C23 90.1(7) . . . . ?
C3 N4 C17 C28 -82.2(7) . . . . ?
C3 C5 C36 C54 -1.8(11) . . . . ?
N4 C3 C5 Se1 3.9(8) . . . . ?
N4 C3 C5 C36 -179.7(6) . . . . ?
N4 C3 C33 C27 -177.9(6) . . . . ?
N4 C15 C29 Se1 -5.7(8) . . . . ?
N4 C15 C29 C52 179.3(6) . . . . ?
N4 C15 C38 C44 177.8(6) . . . . ?
N4 C17 C23 C14 -168.2(5) . . . . ?
N4 C17 C28 C10 168.1(6) . . . . ?
C5 Se1 C29 C15 24.7(6) . . . . ?
C5 Se1 C29 C52 -160.2(6) . . . . ?
C5 C3 N4 C15 25.0(9) . . . . ?
C5 C3 N4 C17 179.2(5) . . . . ?
C5 C3 C33 C27 0.5(9) . . . . ?
C5 C36 C54 C27 -0.9(12) . . . . ?
C6 C2 C7 C13 87.5(7) . . . . ?
C6 C2 C7 B22 -130.7(6) . . . . ?
C6 C2 C7 B26 18.3(8) . . . . ?
C6 C2 C7 B32 156.0(5) . . . . ?
C6 C2 C7 B37 -54.9(8) . . . . ?
C6 C2 C18 C24 -3.2(10) . . . . ?
C6 C12 C21 N9 178.1(6) . . . . ?
C6 C12 C21 C24 -2.1(10) . . . . ?
C7 C2 C6 C12 179.9(6) . . . . ?
C7 C2 C18 C24 -179.9(6) . . . . ?
C7 C13 B19 B32 -37.8(4) . . . . ?
C7 C13 B19 B39 103.4(5) . . . . ?
C7 C13 B19 B41 1.6(6) . . . . ?
C7 C13 B19 B45 64.0(6) . . . . ?
C7 C13 B26 B37 -36.3(4) . . . . ?
C7 C13 B26 B39 -138.5(5) . . . . ?
C7 C13 B26 B42 -98.9(5) . . . . ?
C7 C13 B32 B19 138.2(5) . . . . ?
C7 C13 B32 B22 35.8(4) . . . . ?
C7 C13 B32 B41 98.4(5) . . . . ?
C7 C13 B39 B19 -102.9(5) . . . . ?
C7 C13 B39 B26 37.6(5) . . . . ?
C7 C13 B39 B42 -2.1(6) . . . . ?
C7 C13 B39 B45 -63.7(6) . . . . ?
C7 B22 B25 B37 -39.2(4) . . . . ?
C7 B22 B25 B41 99.4(5) . . . . ?
C7 B22 B25 B42 -3.0(7) . . . . ?
C7 B22 B25 B45 61.4(7) . . . . ?
C7 B22 B32 C13 -36.9(4) . . . . ?
C7 B22 B32 B19 -98.4(5) . . . . ?
C7 B22 B32 B41 -134.8(6) . . . . ?
C7 B22 B37 B25 133.8(5) . . . . ?
C7 B22 B37 B26 34.2(5) . . . . ?
C7 B22 B37 B42 97.8(5) . . . . ?
C7 B22 B41 B19 2.9(7) . . . . ?
C7 B22 B41 B25 -97.5(6) . . . . ?
C7 B22 B41 B32 39.1(5) . . . . ?
C7 B22 B41 B45 -60.8(6) . . . . ?
C7 B26 B37 B22 -33.6(5) . . . . ?
C7 B26 B37 B25 -97.8(6) . . . . ?
C7 B26 B37 B42 -135.1(5) . . . . ?
C7 B26 B39 C13 -36.7(4) . . . . ?
C7 B26 B39 B19 -2.5(6) . . . . ?
C7 B26 B39 B42 97.7(6) . . . . ?
C7 B26 B39 B45 60.1(6) . . . . ?
C7 B26 B42 B25 0.0(7) . . . . ?
C7 B26 B42 B37 38.0(5) . . . . ?
C7 B26 B42 B39 -100.7(5) . . . . ?
C7 B26 B42 B45 -62.2(6) . . . . ?
C7 B32 B41 B19 101.4(5) . . . . ?
C7 B32 B41 B22 -38.4(5) . . . . ?
C7 B32 B41 B25 1.2(7) . . . . ?
C7 B32 B41 B45 63.5(6) . . . . ?
C7 B37 B42 B25 98.2(6) . . . . ?
C7 B37 B42 B26 -39.5(5) . . . . ?
C7 B37 B42 B39 -2.2(7) . . . . ?
C7 B37 B42 B45 61.7(6) . . . . ?
C8 N9 C21 C12 -4.4(9) . . . . ?
C8 N9 C21 C24 175.9(6) . . . . ?
C8 N9 C35 C1 53.0(8) . . . . ?
C8 N9 C35 C48 -123.3(7) . . . . ?
C8 C16 C46 C50 1.6(11) . . . . ?
C8 C20 C34 C50 2.6(11) . . . . ?
N9 C8 C16 Se2 -3.3(8) . . . . ?
N9 C8 C16 C46 175.4(6) . . . . ?
N9 C8 C20 C34 -177.5(6) . . . . ?
N9 C21 C24 C18 -178.1(6) . . . . ?
N9 C35 C48 C51 -179.3(6) . . . . ?
C10 C11 C13 C7 99.2(6) . . . . ?
C10 C11 C13 B19 -41.6(8) . . . . ?
C10 C11 C13 B26 168.7(5) . . . . ?
C10 C11 C13 B32 30.6(8) . . . . ?
C10 C11 C13 B39 -117.6(6) . . . . ?
C10 C11 C14 C23 -4.4(9) . . . . ?
C11 C10 C28 C17 -0.4(10) . . . . ?
C11 C13 B19 B32 106.3(6) . . . . ?
C11 C13 B19 B39 -112.5(6) . . . . ?
C11 C13 B19 B41 145.7(5) . . . . ?
C11 C13 B19 B45 -151.9(5) . . . . ?
C11 C13 B26 C7 -109.0(5) . . . . ?
C11 C13 B26 B37 -145.3(5) . . . . ?
C11 C13 B26 B39 112.5(6) . . . . ?
C11 C13 B26 B42 152.1(5) . . . . ?
C11 C13 B32 C7 109.9(5) . . . . ?
C11 C13 B32 B19 -111.9(6) . . . . ?
C11 C13 B32 B22 145.7(5) . . . . ?
C11 C13 B32 B41 -151.6(5) . . . . ?
C11 C13 B39 B19 110.9(6) . . . . ?
C11 C13 B39 B26 -108.6(6) . . . . ?
C11 C13 B39 B42 -148.3(5) . . . . ?
C11 C13 B39 B45 150.1(5) . . . . ?
C11 C14 C23 C17 0.3(9) . . . . ?
C12 C21 C24 C18 2.2(10) . . . . ?
C13 C7 B22 B25 -62.5(6) . . . . ?
C13 C7 B22 B32 37.5(5) . . . . ?
C13 C7 B22 B37 -102.6(5) . . . . ?
C13 C7 B22 B41 -1.9(7) . . . . ?
C13 C7 B26 B37 137.5(5) . . . . ?
C13 C7 B26 B39 35.8(4) . . . . ?
C13 C7 B26 B42 98.2(5) . . . . ?
C13 C7 B32 B19 -36.4(4) . . . . ?
C13 C7 B32 B22 -138.7(5) . . . . ?
C13 C7 B32 B41 -99.3(5) . . . . ?
C13 C7 B37 B22 103.5(5) . . . . ?
C13 C7 B37 B25 62.8(6) . . . . ?
C13 C7 B37 B26 -38.6(5) . . . . ?
C13 C7 B37 B42 0.9(6) . . . . ?
C13 C11 C14 C23 175.4(5) . . . . ?
C13 B19 B32 C7 37.4(4) . . . . ?
C13 B19 B32 B22 98.5(5) . . . . ?
C13 B19 B32 B41 134.8(5) . . . . ?
C13 B19 B39 B26 -34.9(4) . . . . ?
C13 B19 B39 B42 -97.6(5) . . . . ?
C13 B19 B39 B45 -134.6(5) . . . . ?
C13 B19 B41 B22 -2.8(7) . . . . ?
C13 B19 B41 B25 62.3(6) . . . . ?
C13 B19 B41 B32 -39.2(5) . . . . ?
C13 B19 B41 B45 98.2(6) . . . . ?
C13 B19 B45 B25 -63.3(6) . . . . ?
C13 B19 B45 B39 38.7(5) . . . . ?
C13 B19 B45 B41 -99.5(5) . . . . ?
C13 B19 B45 B42 0.9(7) . . . . ?
C13 B26 B37 C7 37.3(4) . . . . ?
C13 B26 B37 B22 3.7(7) . . . . ?
C13 B26 B37 B25 -60.5(6) . . . . ?
C13 B26 B37 B42 -97.8(6) . . . . ?
C13 B26 B39 B19 34.2(4) . . . . ?
C13 B26 B39 B42 134.4(5) . . . . ?
C13 B26 B39 B45 96.7(5) . . . . ?
C13 B26 B42 B25 62.1(6) . . . . ?
C13 B26 B42 B37 100.0(5) . . . . ?
C13 B26 B42 B39 -38.7(5) . . . . ?
C13 B26 B42 B45 -0.2(7) . . . . ?
C13 B32 B41 B19 38.7(5) . . . . ?
C13 B32 B41 B22 -101.1(5) . . . . ?
C13 B32 B41 B25 -61.6(6) . . . . ?
C13 B32 B41 B45 0.8(7) . . . . ?
C13 B39 B42 B25 -61.3(6) . . . . ?
C13 B39 B42 B26 39.6(5) . . . . ?
C13 B39 B42 B37 2.6(7) . . . . ?
C13 B39 B42 B45 -97.6(5) . . . . ?
C13 B39 B45 B19 -38.4(5) . . . . ?
C13 B39 B45 B25 62.3(6) . . . . ?
C13 B39 B45 B41 -0.9(6) . . . . ?
C13 B39 B45 B42 99.6(5) . . . . ?
C14 C11 C13 C7 -80.7(7) . . . . ?
C14 C11 C13 B19 138.5(6) . . . . ?
C14 C11 C13 B26 -11.2(8) . . . . ?
C14 C11 C13 B32 -149.3(6) . . . . ?
C14 C11 C13 B39 62.6(8) . . . . ?
C15 N4 C17 C23 -113.2(6) . . . . ?
C15 N4 C17 C28 74.6(7) . . . . ?
C15 C29 C52 C40 3.8(12) . . . . ?
C15 C38 C44 C40 1.9(12) . . . . ?
C16 Se2 C1 C35 -35.6(6) . . . . ?
C16 Se2 C1 C49 142.3(6) . . . . ?
C16 C8 N9 C21 108.8(7) . . . . ?
C16 C8 N9 C35 -49.5(8) . . . . ?
C16 C8 C20 C34 -0.7(11) . . . . ?
C16 C46 C50 C34 0.5(13) . . . . ?
C17 N4 C15 C29 -177.9(5) . . . . ?
C17 N4 C15 C38 5.7(8) . . . . ?
C18 C2 C6 C12 3.3(9) . . . . ?
C18 C2 C7 C13 -95.9(7) . . . . ?
C18 C2 C7 B22 45.9(8) . . . . ?
C18 C2 C7 B26 -165.0(5) . . . . ?
C18 C2 C7 B32 -27.4(8) . . . . ?
C18 C2 C7 B37 121.8(6) . . . . ?
B19 C13 B26 C7 99.7(5) . . . . ?
B19 C13 B26 B37 63.5(6) . . . . ?
B19 C13 B26 B39 -38.8(5) . . . . ?
B19 C13 B26 B42 0.8(7) . . . . ?
B19 C13 B32 C7 -138.2(5) . . . . ?
B19 C13 B32 B22 -102.4(6) . . . . ?
B19 C13 B32 B41 -39.7(5) . . . . ?
B19 C13 B39 B26 140.6(5) . . . . ?
B19 C13 B39 B42 100.8(6) . . . . ?
B19 C13 B39 B45 39.3(5) . . . . ?
B19 B32 B41 B22 -139.8(6) . . . . ?
B19 B32 B41 B25 -100.3(6) . . . . ?
B19 B32 B41 B45 -37.9(5) . . . . ?
B19 B39 B42 B25 -0.9(7) . . . . ?
B19 B39 B42 B26 100.0(5) . . . . ?
B19 B39 B42 B37 63.0(6) . . . . ?
B19 B39 B42 B45 -37.1(5) . . . . ?
B19 B39 B45 B25 100.7(6) . . . . ?
B19 B39 B45 B41 37.5(5) . . . . ?
B19 B39 B45 B42 138.0(5) . . . . ?
B19 B41 B45 B25 -139.4(6) . . . . ?
B19 B41 B45 B39 -37.8(5) . . . . ?
B19 B41 B45 B42 -101.5(6) . . . . ?
C20 C8 N9 C21 -74.4(8) . . . . ?
C20 C8 N9 C35 127.4(7) . . . . ?
C20 C8 C16 Se2 179.8(5) . . . . ?
C20 C8 C16 C46 -1.4(10) . . . . ?
C20 C34 C50 C46 -2.5(13) . . . . ?
C21 N9 C35 C1 -105.5(7) . . . . ?
C21 N9 C35 C48 78.2(8) . . . . ?
B22 C7 C13 C11 -144.3(5) . . . . ?
B22 C7 C13 B19 0.2(6) . . . . ?
B22 C7 C13 B26 107.6(6) . . . . ?
B22 C7 C13 B32 -38.9(5) . . . . ?
B22 C7 C13 B39 68.7(6) . . . . ?
B22 C7 B26 C13 -100.3(5) . . . . ?
B22 C7 B26 B37 37.2(5) . . . . ?
B22 C7 B26 B39 -64.5(6) . . . . ?
B22 C7 B26 B42 -2.1(7) . . . . ?
B22 C7 B32 C13 138.7(5) . . . . ?
B22 C7 B32 B19 102.3(6) . . . . ?
B22 C7 B32 B41 39.4(5) . . . . ?
B22 C7 B37 B25 -40.7(5) . . . . ?
B22 C7 B37 B26 -142.0(5) . . . . ?
B22 C7 B37 B42 -102.6(6) . . . . ?
B22 B25 B37 C7 39.6(4) . . . . ?
B22 B25 B37 B26 102.2(5) . . . . ?
B22 B25 B37 B42 139.7(5) . . . . ?
B22 B25 B41 B19 -102.4(5) . . . . ?
B22 B25 B41 B32 -39.0(5) . . . . ?
B22 B25 B41 B45 -138.7(5) . . . . ?
B22 B25 B42 B26 1.8(7) . . . . ?
B22 B25 B42 B37 -35.9(5) . . . . ?
B22 B25 B42 B39 65.7(6) . . . . ?
B22 B25 B42 B45 102.6(6) . . . . ?
B22 B25 B45 B19 1.0(7) . . . . ?
B22 B25 B45 B39 -63.4(7) . . . . ?
B22 B25 B45 B41 37.4(5) . . . . ?
B22 B25 B45 B42 -100.5(6) . . . . ?
B22 B32 B41 B19 139.8(6) . . . . ?
B22 B32 B41 B25 39.5(5) . . . . ?
B22 B32 B41 B45 101.9(6) . . . . ?
B22 B37 B42 B25 36.6(5) . . . . ?
B22 B37 B42 B26 -101.1(6) . . . . ?
B22 B37 B42 B39 -63.9(6) . . . . ?
B22 B37 B42 B45 0.0(7) . . . . ?
B22 B41 B45 B19 101.7(6) . . . . ?
B22 B41 B45 B25 -37.7(5) . . . . ?
B22 B41 B45 B39 63.9(6) . . . . ?
B22 B41 B45 B42 0.2(7) . . . . ?
C23 C17 C28 C10 -3.9(10) . . . . ?
B25 B22 B32 C7 97.4(5) . . . . ?
B25 B22 B32 C13 60.5(6) . . . . ?
B25 B22 B32 B19 -1.0(6) . . . . ?
B25 B22 B32 B41 -37.4(5) . . . . ?
B25 B22 B37 C7 -133.8(5) . . . . ?
B25 B22 B37 B26 -99.6(6) . . . . ?
B25 B22 B37 B42 -36.0(5) . . . . ?
B25 B22 B41 B19 100.4(6) . . . . ?
B25 B22 B41 B32 136.6(5) . . . . ?
B25 B22 B41 B45 36.6(5) . . . . ?
B25 B37 B42 B26 -137.7(6) . . . . ?
B25 B37 B42 B39 -100.4(6) . . . . ?
B25 B37 B42 B45 -36.5(5) . . . . ?
B25 B41 B45 B19 139.4(6) . . . . ?
B25 B41 B45 B39 101.6(6) . . . . ?
B25 B41 B45 B42 37.9(5) . . . . ?
B25 B42 B45 B19 -100.9(6) . . . . ?
B25 B42 B45 B39 -138.9(6) . . . . ?
B25 B42 B45 B41 -37.3(5) . . . . ?
B26 C7 C13 C11 108.1(6) . . . . ?
B26 C7 C13 B19 -107.4(5) . . . . ?
B26 C7 C13 B32 -146.5(5) . . . . ?
B26 C7 C13 B39 -38.8(5) . . . . ?
B26 C7 B22 B25 3.2(7) . . . . ?
B26 C7 B22 B32 103.2(5) . . . . ?
B26 C7 B22 B37 -37.0(5) . . . . ?
B26 C7 B22 B41 63.8(7) . . . . ?
B26 C7 B32 C13 31.2(5) . . . . ?
B26 C7 B32 B19 -5.2(6) . . . . ?
B26 C7 B32 B22 -107.5(6) . . . . ?
B26 C7 B32 B41 -68.1(6) . . . . ?
B26 C7 B37 B22 142.0(5) . . . . ?
B26 C7 B37 B25 101.4(6) . . . . ?
B26 C7 B37 B42 39.5(5) . . . . ?
B26 C13 B19 B32 -102.9(5) . . . . ?
B26 C13 B19 B39 38.3(5) . . . . ?
B26 C13 B19 B41 -63.5(6) . . . . ?
B26 C13 B19 B45 -1.1(7) . . . . ?
B26 C13 B32 C7 -31.0(5) . . . . ?
B26 C13 B32 B19 107.2(5) . . . . ?
B26 C13 B32 B22 4.8(7) . . . . ?
B26 C13 B32 B41 67.5(6) . . . . ?
B26 C13 B39 B19 -140.6(5) . . . . ?
B26 C13 B39 B42 -39.7(5) . . . . ?
B26 C13 B39 B45 -101.3(5) . . . . ?
B26 B37 B42 B25 137.7(6) . . . . ?
B26 B37 B42 B39 37.3(5) . . . . ?
B26 B37 B42 B45 101.2(5) . . . . ?
B26 B39 B42 B25 -100.9(6) . . . . ?
B26 B39 B42 B37 -37.0(5) . . . . ?
B26 B39 B42 B45 -137.2(6) . . . . ?
B26 B39 B45 B19 -100.2(5) . . . . ?
B26 B39 B45 B25 0.5(7) . . . . ?
B26 B39 B45 B41 -62.7(6) . . . . ?
B26 B39 B45 B42 37.8(5) . . . . ?
B26 B42 B45 B19 -0.5(7) . . . . ?
B26 B42 B45 B25 100.4(6) . . . . ?
B26 B42 B45 B39 -38.5(5) . . . . ?
B26 B42 B45 B41 63.0(6) . . . . ?
C28 C10 C11 C13 -175.5(6) . . . . ?
C28 C10 C11 C14 4.4(9) . . . . ?
C28 C17 C23 C14 3.9(10) . . . . ?
C29 Se1 C5 C3 -23.9(5) . . . . ?
C29 Se1 C5 C36 159.7(5) . . . . ?
C29 C15 C38 C44 1.4(10) . . . . ?
B32 C7 C13 C11 -105.4(6) . . . . ?
B32 C7 C13 B19 39.1(5) . . . . ?
B32 C7 C13 B26 146.5(5) . . . . ?
B32 C7 C13 B39 107.6(5) . . . . ?
B32 C7 B22 B25 -100.0(5) . . . . ?
B32 C7 B22 B37 -140.1(5) . . . . ?
B32 C7 B22 B41 -39.4(5) . . . . ?
B32 C7 B26 C13 -31.0(5) . . . . ?
B32 C7 B26 B37 106.5(6) . . . . ?
B32 C7 B26 B39 4.8(7) . . . . ?
B32 C7 B26 B42 67.2(6) . . . . ?
B32 C7 B37 B22 38.7(5) . . . . ?
B32 C7 B37 B25 -2.0(6) . . . . ?
B32 C7 B37 B26 -103.4(6) . . . . ?
B32 C7 B37 B42 -63.9(6) . . . . ?
B32 C13 B19 B39 141.2(5) . . . . ?
B32 C13 B19 B41 39.5(5) . . . . ?
B32 C13 B19 B45 101.8(5) . . . . ?
B32 C13 B26 C7 31.0(5) . . . . ?
B32 C13 B26 B37 -5.3(7) . . . . ?
B32 C13 B26 B39 -107.6(5) . . . . ?
B32 C13 B26 B42 -67.9(6) . . . . ?
B32 C13 B39 B19 -37.8(5) . . . . ?
B32 C13 B39 B26 102.8(5) . . . . ?
B32 C13 B39 B42 63.1(6) . . . . ?
B32 C13 B39 B45 1.5(6) . . . . ?
B32 B19 B39 C13 34.3(4) . . . . ?
B32 B19 B39 B26 -0.6(6) . . . . ?
B32 B19 B39 B42 -63.2(6) . . . . ?
B32 B19 B39 B45 -100.3(6) . . . . ?
B32 B19 B41 B22 36.4(5) . . . . ?
B32 B19 B41 B25 101.5(6) . . . . ?
B32 B19 B41 B45 137.4(6) . . . . ?
B32 B19 B45 B25 -1.6(7) . . . . ?
B32 B19 B45 B39 100.5(5) . . . . ?
B32 B19 B45 B41 -37.8(5) . . . . ?
B32 B19 B45 B42 62.7(7) . . . . ?
B32 B22 B25 B37 -100.6(5) . . . . ?
B32 B22 B25 B41 38.0(5) . . . . ?
B32 B22 B25 B42 -64.4(6) . . . . ?
B32 B22 B25 B45 0.0(7) . . . . ?
B32 B22 B37 C7 -35.1(5) . . . . ?
B32 B22 B37 B25 98.7(6) . . . . ?
B32 B22 B37 B26 -0.9(7) . . . . ?
B32 B22 B37 B42 62.7(6) . . . . ?
B32 B22 B41 B19 -36.2(5) . . . . ?
B32 B22 B41 B25 -136.6(5) . . . . ?
B32 B22 B41 B45 -100.0(5) . . . . ?
B32 B41 B45 B19 37.9(5) . . . . ?
B32 B41 B45 B25 -101.5(6) . . . . ?
B32 B41 B45 B39 0.1(7) . . . . ?
B32 B41 B45 B42 -63.6(6) . . . . ?
C33 C3 N4 C15 -156.7(6) . . . . ?
C33 C3 N4 C17 -2.4(8) . . . . ?
C33 C3 C5 Se1 -174.4(5) . . . . ?
C33 C3 C5 C36 2.0(9) . . . . ?
C33 C27 C54 C36 3.4(12) . . . . ?
C35 C1 C49 C47 1.1(11) . . . . ?
C35 N9 C21 C12 153.3(6) . . . . ?
C35 N9 C21 C24 -26.5(9) . . . . ?
C35 C48 C51 C47 -1.1(12) . . . . ?
B37 C7 C13 C11 147.7(5) . . . . ?
B37 C7 C13 B19 -67.8(6) . . . . ?
B37 C7 C13 B26 39.6(5) . . . . ?
B37 C7 C13 B32 -106.8(5) . . . . ?
B37 C7 C13 B39 0.8(6) . . . . ?
B37 C7 B22 B25 40.2(5) . . . . ?
B37 C7 B22 B32 140.1(5) . . . . ?
B37 C7 B22 B41 100.7(6) . . . . ?
B37 C7 B26 C13 -137.5(5) . . . . ?
B37 C7 B26 B39 -101.7(6) . . . . ?
B37 C7 B26 B42 -39.3(5) . . . . ?
B37 C7 B32 C13 99.8(5) . . . . ?
B37 C7 B32 B19 63.5(6) . . . . ?
B37 C7 B32 B22 -38.8(5) . . . . ?
B37 C7 B32 B41 0.6(7) . . . . ?
B37 B22 B25 B41 138.6(5) . . . . ?
B37 B22 B25 B42 36.3(5) . . . . ?
B37 B22 B25 B45 100.6(6) . . . . ?
B37 B22 B32 C7 34.7(5) . . . . ?
B37 B22 B32 C13 -2.2(7) . . . . ?
B37 B22 B32 B19 -63.7(6) . . . . ?
B37 B22 B32 B41 -100.2(6) . . . . ?
B37 B22 B41 B19 63.6(7) . . . . ?
B37 B22 B41 B25 -36.8(5) . . . . ?
B37 B22 B41 B32 99.8(5) . . . . ?
B37 B22 B41 B45 -0.1(7) . . . . ?
B37 B25 B41 B19 -65.8(6) . . . . ?
B37 B25 B41 B22 36.6(5) . . . . ?
B37 B25 B41 B32 -2.4(7) . . . . ?
B37 B25 B41 B45 -102.1(6) . . . . ?
B37 B25 B42 B26 37.7(5) . . . . ?
B37 B25 B42 B39 101.6(6) . . . . ?
B37 B25 B42 B45 138.5(5) . . . . ?
B37 B25 B45 B19 64.1(7) . . . . ?
B37 B25 B45 B39 -0.3(7) . . . . ?
B37 B25 B45 B41 100.5(6) . . . . ?
B37 B25 B45 B42 -37.4(5) . . . . ?
B37 B26 B39 C13 -97.2(5) . . . . ?
B37 B26 B39 B19 -63.0(6) . . . . ?
B37 B26 B39 B42 37.2(5) . . . . ?
B37 B26 B39 B45 -0.5(7) . . . . ?
B37 B26 B42 B25 -37.9(5) . . . . ?
B37 B26 B42 B39 -138.7(6) . . . . ?
B37 B26 B42 B45 -100.2(6) . . . . ?
B37 B42 B45 B19 -63.7(6) . . . . ?
B37 B42 B45 B25 37.2(5) . . . . ?
B37 B42 B45 B39 -101.7(5) . . . . ?
B37 B42 B45 B41 -0.1(7) . . . . ?
C38 C15 C29 Se1 170.8(5) . . . . ?
C38 C15 C29 C52 -4.2(10) . . . . ?
B39 C13 B19 B32 -141.2(5) . . . . ?
B39 C13 B19 B41 -101.8(6) . . . . ?
B39 C13 B19 B45 -39.4(5) . . . . ?
B39 C13 B26 C7 138.5(5) . . . . ?
B39 C13 B26 B37 102.3(6) . . . . ?
B39 C13 B26 B42 39.6(5) . . . . ?
B39 C13 B32 C7 -99.9(5) . . . . ?
B39 C13 B32 B19 38.3(5) . . . . ?
B39 C13 B32 B22 -64.1(6) . . . . ?
B39 C13 B32 B41 -1.5(7) . . . . ?
B39 B19 B32 C7 3.4(6) . . . . ?
B39 B19 B32 C13 -33.9(4) . . . . ?
B39 B19 B32 B22 64.5(6) . . . . ?
B39 B19 B32 B41 100.8(6) . . . . ?
B39 B19 B41 B22 -63.8(7) . . . . ?
B39 B19 B41 B25 1.3(7) . . . . ?
B39 B19 B41 B32 -100.2(5) . . . . ?
B39 B19 B41 B45 37.2(5) . . . . ?
B39 B19 B45 B25 -102.1(6) . . . . ?
B39 B19 B45 B41 -138.2(5) . . . . ?
B39 B19 B45 B42 -37.8(5) . . . . ?
B39 B26 B37 C7 98.1(5) . . . . ?
B39 B26 B37 B22 64.5(6) . . . . ?
B39 B26 B37 B25 0.3(7) . . . . ?
B39 B26 B37 B42 -37.0(5) . . . . ?
B39 B26 B42 B25 100.7(6) . . . . ?
B39 B26 B42 B37 138.7(6) . . . . ?
B39 B26 B42 B45 38.5(5) . . . . ?
B39 B42 B45 B19 38.0(5) . . . . ?
B39 B42 B45 B25 138.9(6) . . . . ?
B39 B42 B45 B41 101.6(5) . . . . ?
B41 B19 B32 C7 -97.4(5) . . . . ?
B41 B19 B32 C13 -134.8(5) . . . . ?
B41 B19 B32 B22 -36.3(5) . . . . ?
B41 B19 B39 C13 97.3(5) . . . . ?
B41 B19 B39 B26 62.4(6) . . . . ?
B41 B19 B39 B42 -0.2(7) . . . . ?
B41 B19 B39 B45 -37.3(5) . . . . ?
B41 B19 B45 B25 36.2(5) . . . . ?
B41 B19 B45 B39 138.2(5) . . . . ?
B41 B19 B45 B42 100.4(6) . . . . ?
B41 B22 B25 B37 -138.6(5) . . . . ?
B41 B22 B25 B42 -102.4(6) . . . . ?
B41 B22 B25 B45 -38.0(5) . . . . ?
B41 B22 B32 C7 134.8(6) . . . . ?
B41 B22 B32 C13 97.9(5) . . . . ?
B41 B22 B32 B19 36.4(5) . . . . ?
B41 B22 B37 C7 -97.7(5) . . . . ?
B41 B22 B37 B25 36.1(5) . . . . ?
B41 B22 B37 B26 -63.6(6) . . . . ?
B41 B22 B37 B42 0.1(6) . . . . ?
B41 B25 B37 C7 2.6(7) . . . . ?
B41 B25 B37 B22 -37.0(5) . . . . ?
B41 B25 B37 B26 65.2(6) . . . . ?
B41 B25 B37 B42 102.7(6) . . . . ?
B41 B25 B42 B26 -62.1(7) . . . . ?
B41 B25 B42 B37 -99.8(6) . . . . ?
B41 B25 B42 B39 1.8(7) . . . . ?
B41 B25 B42 B45 38.7(5) . . . . ?
B41 B25 B45 B19 -36.4(5) . . . . ?
B41 B25 B45 B39 -100.8(6) . . . . ?
B41 B25 B45 B42 -137.9(5) . . . . ?
B42 B25 B37 C7 -100.1(5) . . . . ?
B42 B25 B37 B22 -139.7(5) . . . . ?
B42 B25 B37 B26 -37.5(5) . . . . ?
B42 B25 B41 B19 -1.9(7) . . . . ?
B42 B25 B41 B22 100.5(6) . . . . ?
B42 B25 B41 B32 61.5(7) . . . . ?
B42 B25 B41 B45 -38.2(5) . . . . ?
B42 B25 B45 B19 101.5(6) . . . . ?
B42 B25 B45 B39 37.1(5) . . . . ?
B42 B25 B45 B41 137.9(5) . . . . ?
B42 B26 B37 C7 135.1(5) . . . . ?
B42 B26 B37 B22 101.5(6) . . . . ?
B42 B26 B37 B25 37.3(5) . . . . ?
B42 B26 B39 C13 -134.4(5) . . . . ?
B42 B26 B39 B19 -100.2(6) . . . . ?
B42 B26 B39 B45 -37.7(5) . . . . ?
B42 B39 B45 B19 -138.0(5) . . . . ?
B42 B39 B45 B25 -37.3(5) . . . . ?
B42 B39 B45 B41 -100.5(6) . . . . ?
C44 C40 C52 C29 -0.6(14) . . . . ?
B45 B19 B32 C7 -59.5(6) . . . . ?
B45 B19 B32 C13 -96.9(5) . . . . ?
B45 B19 B32 B22 1.6(7) . . . . ?
B45 B19 B32 B41 37.9(5) . . . . ?
B45 B19 B39 C13 134.6(5) . . . . ?
B45 B19 B39 B26 99.7(6) . . . . ?
B45 B19 B39 B42 37.1(5) . . . . ?
B45 B19 B41 B22 -101.0(6) . . . . ?
B45 B19 B41 B25 -35.9(5) . . . . ?
B45 B19 B41 B32 -137.4(6) . . . . ?
B45 B25 B37 C7 -62.6(6) . . . . ?
B45 B25 B37 B22 -102.2(6) . . . . ?
B45 B25 B37 B26 0.0(7) . . . . ?
B45 B25 B37 B42 37.5(5) . . . . ?
B45 B25 B41 B19 36.3(5) . . . . ?
B45 B25 B41 B22 138.7(5) . . . . ?
B45 B25 B41 B32 99.7(6) . . . . ?
B45 B25 B42 B26 -100.8(6) . . . . ?
B45 B25 B42 B37 -138.5(5) . . . . ?
B45 B25 B42 B39 -36.9(5) . . . . ?
B45 B39 B42 B25 36.2(5) . . . . ?
B45 B39 B42 B26 137.2(6) . . . . ?
B45 B39 B42 B37 100.2(6) . . . . ?
C49 C1 C35 N9 179.1(6) . . . . ?
C49 C1 C35 C48 -4.6(10) . . . . ?
C49 C47 C51 C48 -2.3(14) . . . . ?
C51 C47 C49 C1 2.3(13) . . . . ?
C52 C40 C44 C38 -2.3(14) . . . . ?
C54 C27 C33 C3 -3.3(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
