# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_6runs_a
_database_code_depnum_ccdc_archive 'CCDC 1582403'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-01-04 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H37 B N2 Se2'
_chemical_formula_sum            'C23 H37 B N2 Se2'
_chemical_formula_weight         510.27

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.551(6)
_cell_length_b                   15.552(5)
_cell_length_c                   17.729(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.183(8)
_cell_angle_gamma                90
_cell_volume                     4832(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4204
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      22.21
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_F_000             2096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.318
_exptl_crystal_size_min          0.273
_exptl_absorpt_coefficient_mu    3.072
_shelx_estimated_absorpt_T_min   0.359
_shelx_estimated_absorpt_T_max   0.488
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.5286
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Sadabs 2014/4 (Bruker 2014)'
_exptl_absorpt_special_details   
;The crystal was immersed in a film of perfluoropolyether oil, 
mounted on a a glass fiber and transferred to stream of cold nitrogen.
;

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'rotating-anode X-ray tube or sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32869
_diffrn_reflns_av_unetI/netI     0.2229
_diffrn_reflns_av_R_equivalents  0.1589
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.130
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9859
_reflns_number_gt                4022
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.  
 _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.
;
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014) '
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
; the crystal was most a superposition of very thin single crystal
plates with slightly different cell orientations hence the large Rint.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1010P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9859
_refine_ls_number_parameters     633
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.2188
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.2245
_refine_ls_wR_factor_gt          0.1626
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000

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
C1 C 1.2676(4) 0.2666(5) 0.3361(4) 0.036(2) Uani 1 1 d . . . . .
C2 C 1.3517(4) 0.2671(7) 0.2340(4) 0.046(3) Uani 1 1 d . . . . .
C3 C 1.4061(4) 0.1942(6) 0.2206(4) 0.050(3) Uani 1 1 d . . . . .
H3A H 1.3849 0.1404 0.2391 0.074 Uiso 1 1 calc R U . . .
H3B H 1.4553 0.2057 0.2475 0.074 Uiso 1 1 calc R U . . .
H3C H 1.4134 0.1891 0.1663 0.074 Uiso 1 1 calc R U . . .
C4 C 1.3833(5) 0.3483(7) 0.2019(4) 0.062(3) Uani 1 1 d . . . . .
H4A H 1.3469 0.3954 0.2077 0.093 Uiso 1 1 calc R U . . .
H4B H 1.3916 0.3399 0.1482 0.093 Uiso 1 1 calc R U . . .
H4C H 1.4318 0.3626 0.2290 0.093 Uiso 1 1 calc R U . . .
C5 C 1.2711(4) 0.2479(6) 0.2036(4) 0.051(3) Uani 1 1 d . . . . .
H5A H 1.2664 0.1861 0.1909 0.061 Uiso 1 1 calc R U . A 1
H5B H 1.2595 0.2816 0.1569 0.061 Uiso 1 1 calc R U . A 1
C6A C 1.2133(6) 0.2715(11) 0.2635(6) 0.040(2) Uani 0.669(8) 1 d . U P B 1
C7A C 1.1769(6) 0.3626(8) 0.2536(6) 0.047(3) Uani 0.669(8) 1 d . U P B 1
H7A H 1.1529 0.3679 0.2026 0.071 Uiso 0.669(8) 1 calc R U P B 1
H7B H 1.2167 0.4065 0.2612 0.071 Uiso 0.669(8) 1 calc R U P B 1
H7C H 1.1383 0.3706 0.2908 0.071 Uiso 0.669(8) 1 calc R U P B 1
C8A C 1.1476(11) 0.2248(10) 0.2559(9) 0.043(3) Uani 0.669(8) 1 d . U P B 1
H8A H 1.1204 0.2391 0.2078 0.065 Uiso 0.669(8) 1 calc R U P B 1
H8B H 1.1152 0.2384 0.2976 0.065 Uiso 0.669(8) 1 calc R U P B 1
H8C H 1.1599 0.1634 0.2569 0.065 Uiso 0.669(8) 1 calc R U P B 1
C6B C 1.2295(13) 0.207(2) 0.2725(13) 0.042(3) Uani 0.331(8) 1 d . U P B -1
C7B C 1.145(2) 0.200(2) 0.2710(19) 0.042(3) Uani 0.331(8) 1 d . U P B -1
H7D H 1.1256 0.1837 0.2203 0.064 Uiso 0.331(8) 1 calc R U P B -1
H7E H 1.1235 0.2562 0.2842 0.064 Uiso 0.331(8) 1 calc R U P B -1
H7F H 1.1306 0.1570 0.3076 0.064 Uiso 0.331(8) 1 calc R U P B -1
C8B C 1.2274(13) 0.1118(18) 0.2826(12) 0.044(3) Uani 0.331(8) 1 d . U P B -1
H8D H 1.2083 0.0847 0.2354 0.066 Uiso 0.331(8) 1 calc R U P B -1
H8E H 1.1936 0.0974 0.3229 0.066 Uiso 0.331(8) 1 calc R U P B -1
H8F H 1.2790 0.0907 0.2962 0.066 Uiso 0.331(8) 1 calc R U P B -1
C9 C 1.4061(4) 0.2973(5) 0.3686(3) 0.0254(18) Uani 1 1 d . . . . .
C10 C 1.4504(4) 0.2318(5) 0.4008(3) 0.0259(18) Uani 1 1 d . . . . .
C11 C 1.4333(4) 0.1358(5) 0.3968(4) 0.035(2) Uani 1 1 d . . . . .
H11 H 1.3867 0.1271 0.3626 0.042 Uiso 1 1 calc R U . . .
C12 C 1.4992(4) 0.0848(6) 0.3647(5) 0.053(3) Uani 1 1 d . . . . .
H12A H 1.4837 0.0247 0.3571 0.080 Uiso 1 1 calc R U . . .
H12B H 1.5440 0.0874 0.4003 0.080 Uiso 1 1 calc R U . . .
H12C H 1.5120 0.1098 0.3163 0.080 Uiso 1 1 calc R U . . .
C13 C 1.4173(4) 0.1010(6) 0.4744(4) 0.044(2) Uani 1 1 d . . . . .
H13A H 1.4011 0.0408 0.4699 0.066 Uiso 1 1 calc R U . . .
H13B H 1.3767 0.1350 0.4959 0.066 Uiso 1 1 calc R U . . .
H13C H 1.4637 0.1047 0.5076 0.066 Uiso 1 1 calc R U . . .
C14 C 1.5170(4) 0.2558(6) 0.4428(4) 0.031(2) Uani 1 1 d . . . . .
H14 H 1.5500 0.2123 0.4633 0.037 Uiso 1 1 calc R U . . .
C15 C 1.5357(4) 0.3406(6) 0.4551(4) 0.041(2) Uani 1 1 d . . . . .
H15 H 1.5813 0.3554 0.4833 0.049 Uiso 1 1 calc R U . . .
C16 C 1.4883(4) 0.4030(5) 0.4265(4) 0.033(2) Uani 1 1 d . . . . .
H16 H 1.5011 0.4614 0.4361 0.039 Uiso 1 1 calc R U . . .
C17 C 1.4211(4) 0.3840(6) 0.3830(3) 0.030(2) Uani 1 1 d . . . . .
C18 C 1.3703(4) 0.4588(6) 0.3598(4) 0.038(2) Uani 1 1 d . . . . .
H18 H 1.3295 0.4369 0.3231 0.046 Uiso 1 1 calc R U . . .
C19 C 1.3314(5) 0.4964(6) 0.4274(5) 0.051(2) Uani 1 1 d . . . . .
H19A H 1.3029 0.5481 0.4115 0.077 Uiso 1 1 calc R U . . .
H19B H 1.3702 0.5115 0.4671 0.077 Uiso 1 1 calc R U . . .
H19C H 1.2963 0.4539 0.4468 0.077 Uiso 1 1 calc R U . . .
C20 C 1.4138(5) 0.5290(7) 0.3205(6) 0.073(3) Uani 1 1 d . . . . .
H20A H 1.3793 0.5770 0.3078 0.110 Uiso 1 1 calc R U . . .
H20B H 1.4339 0.5059 0.2742 0.110 Uiso 1 1 calc R U . . .
H20C H 1.4561 0.5493 0.3543 0.110 Uiso 1 1 calc R U . . .
C21 C 1.2955(4) 0.2868(5) 0.4872(4) 0.0289(19) Uani 1 1 d . . . . .
C31 C 0.8365(4) 0.2326(6) 0.2875(4) 0.031(2) Uani 1 1 d . . . . .
C32 C 0.8760(4) 0.3374(7) 0.2001(4) 0.044(2) Uani 1 1 d . . . . .
C33 C 0.8213(4) 0.3688(6) 0.1340(4) 0.046(2) Uani 1 1 d . . . . .
H33A H 0.7889 0.3210 0.1158 0.069 Uiso 1 1 calc R U . . .
H33B H 0.8513 0.3897 0.0927 0.069 Uiso 1 1 calc R U . . .
H33C H 0.7893 0.4154 0.1516 0.069 Uiso 1 1 calc R U . . .
C34 C 0.9313(5) 0.4107(7) 0.2200(4) 0.077(4) Uani 1 1 d . . . . .
H34A H 0.9634 0.3952 0.2649 0.116 Uiso 1 1 calc R U . . .
H34B H 0.9024 0.4630 0.2302 0.116 Uiso 1 1 calc R U . . .
H34C H 0.9636 0.4211 0.1775 0.116 Uiso 1 1 calc R U . . .
C35 C 0.9164(5) 0.2547(7) 0.1865(4) 0.059(3) Uani 1 1 d . . . . .
H35A H 0.9157 0.2426 0.1316 0.070 Uiso 1 1 calc R U . . .
H35B H 0.9702 0.2586 0.2061 0.070 Uiso 1 1 calc R U . . .
C36 C 0.8766(4) 0.1848(6) 0.2260(4) 0.047(2) Uani 1 1 d . . . . .
C37 C 0.8135(5) 0.1442(6) 0.1718(4) 0.056(3) Uani 1 1 d . . . . .
H37A H 0.8374 0.1123 0.1317 0.084 Uiso 1 1 calc R U . . .
H37B H 0.7811 0.1899 0.1493 0.084 Uiso 1 1 calc R U . . .
H37C H 0.7822 0.1049 0.2003 0.084 Uiso 1 1 calc R U . . .
C38 C 0.9320(6) 0.1140(8) 0.2528(5) 0.089(4) Uani 1 1 d . . . . .
H38A H 0.9551 0.0882 0.2091 0.134 Uiso 1 1 calc R U . . .
H38B H 0.9043 0.0697 0.2796 0.134 Uiso 1 1 calc R U . . .
H38C H 0.9721 0.1386 0.2869 0.134 Uiso 1 1 calc R U . . .
C39 C 0.7847(4) 0.3798(5) 0.3048(4) 0.0321(19) Uani 1 1 d . . . . .
C40 C 0.7083(4) 0.3842(5) 0.2800(4) 0.034(2) Uani 1 1 d . . . . .
C41 C 0.6680(4) 0.3233(5) 0.2232(4) 0.034(2) Uani 1 1 d . . . . .
H41 H 0.7079 0.2863 0.2015 0.041 Uiso 1 1 calc R U . . .
C42 C 0.6259(5) 0.3704(7) 0.1575(4) 0.057(3) Uani 1 1 d . . . . .
H42A H 0.6048 0.3284 0.1208 0.086 Uiso 1 1 calc R U . . .
H42B H 0.6615 0.4084 0.1329 0.086 Uiso 1 1 calc R U . . .
H42C H 0.5842 0.4047 0.1767 0.086 Uiso 1 1 calc R U . . .
C43 C 0.6134(4) 0.2642(6) 0.2628(4) 0.040(2) Uani 1 1 d . . . . .
H43A H 0.5850 0.2288 0.2251 0.060 Uiso 1 1 calc R U . . .
H43B H 0.5775 0.2989 0.2903 0.060 Uiso 1 1 calc R U . . .
H43C H 0.6425 0.2268 0.2983 0.060 Uiso 1 1 calc R U . . .
C44 C 0.6651(5) 0.4473(6) 0.3132(5) 0.049(2) Uani 1 1 d . . . . .
H44 H 0.6127 0.4538 0.2975 0.059 Uiso 1 1 calc R U . . .
C45 C 0.6973(7) 0.5007(6) 0.3690(5) 0.066(3) Uani 1 1 d . . . . .
H45 H 0.6674 0.5447 0.3900 0.079 Uiso 1 1 calc R U . . .
C46 C 0.7720(7) 0.4901(6) 0.3940(5) 0.064(3) Uani 1 1 d . . . . .
H46 H 0.7929 0.5258 0.4334 0.076 Uiso 1 1 calc R U . . .
C47 C 0.8161(5) 0.4306(6) 0.3639(4) 0.040(2) Uani 1 1 d . . . . .
C48 C 0.8982(5) 0.4186(7) 0.3994(4) 0.063(3) Uani 1 1 d . U . . .
H48 H 0.9246 0.3717 0.3724 0.075 Uiso 1 1 calc R U . . .
C49 C 0.8931(5) 0.3943(7) 0.4842(4) 0.061(3) Uani 1 1 d . U . . .
H49A H 0.9447 0.3864 0.5073 0.092 Uiso 1 1 calc R U . . .
H49B H 0.8642 0.3408 0.4882 0.092 Uiso 1 1 calc R U . . .
H49C H 0.8673 0.4405 0.5104 0.092 Uiso 1 1 calc R U . . .
C50 C 0.9435(5) 0.5013(7) 0.3958(5) 0.087(3) Uani 1 1 d . U . . .
H50A H 0.9943 0.4928 0.4204 0.131 Uiso 1 1 calc R U . . .
H50B H 0.9170 0.5471 0.4217 0.131 Uiso 1 1 calc R U . . .
H50C H 0.9485 0.5174 0.3428 0.131 Uiso 1 1 calc R U . . .
C51 C 0.7527(4) 0.2419(5) 0.4153(4) 0.0269(18) Uani 1 1 d . . . . .
B1 B 1.2374(4) 0.2629(6) 0.4198(4) 0.029(2) Uani 1 1 d . . . . .
B2 B 0.8078(5) 0.1896(6) 0.3639(5) 0.032(2) Uani 1 1 d . . . . .
N1 N 1.3396(3) 0.2765(4) 0.3189(3) 0.0315(16) Uani 1 1 d . . . . .
N2 N 1.3332(4) 0.3031(5) 0.5390(3) 0.0426(19) Uani 1 1 d . . . . .
N3 N 0.8320(3) 0.3131(5) 0.2694(3) 0.0300(16) Uani 1 1 d . . . . .
N4 N 0.7168(4) 0.2740(5) 0.4580(3) 0.0404(18) Uani 1 1 d . . . . .
Se1A Se 1.13661(7) 0.32684(10) 0.43651(7) 0.0379(5) Uani 0.6285(19) 1 d . U P C
1
C22A C 1.1249(8) 0.2839(11) 0.5399(7) 0.045(4) Uani 0.6285(19) 1 d . U P C 1
H22A H 1.0710 0.2718 0.5469 0.068 Uiso 0.6285(19) 1 calc R U P C 1
H22B H 1.1432 0.3276 0.5765 0.068 Uiso 0.6285(19) 1 calc R U P C 1
H22C H 1.1548 0.2311 0.5478 0.068 Uiso 0.6285(19) 1 calc R U P C 1
Se2A Se 1.22594(8) 0.12847(10) 0.42904(8) 0.0452(5) Uani 0.6285(19) 1 d . U P C
1
C23A C 1.1175(7) 0.1075(11) 0.4199(8) 0.062(4) Uani 0.6285(19) 1 d . U P C 1
H23A H 1.1063 0.0517 0.4424 0.094 Uiso 0.6285(19) 1 calc R U P C 1
H23B H 1.1001 0.1073 0.3664 0.094 Uiso 0.6285(19) 1 calc R U P C 1
H23C H 1.0908 0.1529 0.4463 0.094 Uiso 0.6285(19) 1 calc R U P C 1
Se1B Se 1.18284(14) 0.38212(19) 0.40099(14) 0.0539(9) Uani 0.3715(19) 1 d . U P
C -1
C22B C 1.0761(8) 0.3529(14) 0.3918(11) 0.059(7) Uani 0.3715(19) 1 d . U P C -1
H22D H 1.0507 0.3748 0.4358 0.088 Uiso 0.3715(19) 1 calc R U P C -1
H22E H 1.0705 0.2903 0.3892 0.088 Uiso 0.3715(19) 1 calc R U P C -1
H22F H 1.0527 0.3788 0.3457 0.088 Uiso 0.3715(19) 1 calc R U P C -1
Se2B Se 1.17401(14) 0.16566(17) 0.44997(14) 0.0463(8) Uani 0.3715(19) 1 d . U P
C -1
C23B C 1.1298(13) 0.2160(17) 0.5362(14) 0.047(6) Uani 0.3715(19) 1 d . U P C -1
H23D H 1.1272 0.1728 0.5762 0.070 Uiso 0.3715(19) 1 calc R U P C -1
H23E H 1.0782 0.2366 0.5217 0.070 Uiso 0.3715(19) 1 calc R U P C -1
H23F H 1.1613 0.2645 0.5546 0.070 Uiso 0.3715(19) 1 calc R U P C -1
Se3A Se 0.7465(4) 0.0764(6) 0.3455(5) 0.0345(9) Uani 0.592(16) 1 d . U P D 1
C52A C 0.7188(11) 0.0592(13) 0.4484(9) 0.039(2) Uani 0.592(16) 1 d . U P D 1
H52A H 0.6879 0.0070 0.4514 0.058 Uiso 0.592(16) 1 calc R U P D 1
H52B H 0.6894 0.1088 0.4647 0.058 Uiso 0.592(16) 1 calc R U P D 1
H52C H 0.7652 0.0532 0.4814 0.058 Uiso 0.592(16) 1 calc R U P D 1
Se4A Se 0.9074(5) 0.1683(6) 0.4309(5) 0.0442(14) Uani 0.592(16) 1 d . U P D 1
C53A C 0.9218(9) 0.0451(12) 0.4288(9) 0.048(2) Uani 0.592(16) 1 d . U P D 1
H53A H 0.9495 0.0266 0.4756 0.072 Uiso 0.592(16) 1 calc R U P D 1
H53B H 0.9513 0.0296 0.3854 0.072 Uiso 0.592(16) 1 calc R U P D 1
H53C H 0.8720 0.0165 0.4243 0.072 Uiso 0.592(16) 1 calc R U P D 1
Se3B Se 0.7664(6) 0.0752(10) 0.3381(7) 0.0445(16) Uani 0.408(16) 1 d . U P D -1
C52B C 0.7287(16) 0.0389(19) 0.4355(14) 0.0399(19) Uani 0.408(16) 1 d . U P D
-1
H52D H 0.7302 -0.0240 0.4391 0.060 Uiso 0.408(16) 1 calc R U P D -1
H52E H 0.6761 0.0588 0.4393 0.060 Uiso 0.408(16) 1 calc R U P D -1
H52F H 0.7610 0.0637 0.4768 0.060 Uiso 0.408(16) 1 calc R U P D -1
Se4B Se 0.9118(6) 0.1990(7) 0.4323(7) 0.0415(16) Uani 0.408(16) 1 d . U P D -1
C53B C 0.9491(13) 0.0818(17) 0.4375(13) 0.045(2) Uani 0.408(16) 1 d . U P D -1
H53D H 0.9990 0.0788 0.4155 0.068 Uiso 0.408(16) 1 calc R U P D -1
H53E H 0.9131 0.0440 0.4092 0.068 Uiso 0.408(16) 1 calc R U P D -1
H53F H 0.9540 0.0633 0.4904 0.068 Uiso 0.408(16) 1 calc R U P D -1


_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
C1 N1 1.326(8) . ?
C1 C6A 1.560(13) . ?
C1 C6B 1.58(3) . ?
C1 B1 1.603(10) . ?
C2 C4 1.502(12) . ?
C2 C3 1.510(12) . ?
C2 C5 1.516(10) . ?
C2 N1 1.540(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6A 1.553(13) . ?
C5 C6B 1.59(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6A C6B 1.05(3) . ?
C6A C8A 1.36(2) . ?
C6A C7A 1.560(19) . ?
C6A C7B 1.64(4) . ?
C7A H7A 0.9800 . ?
C7A H7B 0.9800 . ?
C7A H7C 0.9800 . ?
C8A C6B 1.48(3) . ?
C8A H8A 0.9800 . ?
C8A H8B 0.9800 . ?
C8A H8C 0.9800 . ?
C6B C7B 1.48(4) . ?
C6B C8B 1.50(4) . ?
C7B C8B 2.00(5) . ?
C7B H7D 0.9800 . ?
C7B H7E 0.9800 . ?
C7B H7F 0.9800 . ?
C8B H8D 0.9800 . ?
C8B H8E 0.9800 . ?
C8B H8F 0.9800 . ?
C9 C10 1.386(10) . ?
C9 C17 1.394(11) . ?
C9 N1 1.459(8) . ?
C10 C14 1.400(9) . ?
C10 C11 1.523(10) . ?
C11 C13 1.520(10) . ?
C11 C12 1.538(10) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.373(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.358(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.404(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.508(11) . ?
C18 C20 1.523(11) . ?
C18 C19 1.527(10) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N2 1.130(9) . ?
C21 B1 1.572(11) . ?
C31 N3 1.294(10) . ?
C31 C36 1.524(10) . ?
C31 B2 1.615(11) . ?
C32 C35 1.494(12) . ?
C32 C34 1.525(11) . ?
C32 N3 1.534(8) . ?
C32 C33 1.552(10) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.490(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C38 1.527(12) . ?
C36 C37 1.560(11) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.389(10) . ?
C39 C47 1.400(10) . ?
C39 N3 1.490(10) . ?
C40 C44 1.391(11) . ?
C40 C41 1.527(10) . ?
C41 C43 1.528(10) . ?
C41 C42 1.531(10) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.387(13) . ?
C44 H44 0.9500 . ?
C45 C46 1.371(13) . ?
C45 H45 0.9500 . ?
C46 C47 1.336(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.551(11) . ?
C48 C50 1.516(12) . ?
C48 C49 1.557(10) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 N4 1.128(8) . ?
C51 B2 1.589(11) . ?
B1 Se2B 1.969(9) . ?
B1 Se1A 2.065(8) . ?
B1 Se1B 2.104(10) . ?
B1 Se2A 2.108(10) . ?
B2 Se3B 1.967(18) . ?
B2 Se3A 2.080(13) . ?
B2 Se4A 2.085(12) . ?
B2 Se4B 2.140(15) . ?
Se1A C22B 1.352(15) . ?
Se1A Se1B 1.360(3) . ?
Se1A C22A 1.973(12) . ?
Se1A Se2B 2.599(3) . ?
C22A C23B 1.06(3) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
Se2A Se2B 1.158(3) . ?
Se2A C23A 1.930(13) . ?
C23A Se2B 1.424(15) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
Se1B C22B 1.926(17) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
Se2B C23B 1.92(3) . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
Se3A C52B 1.74(3) . ?
Se3A C52A 1.933(16) . ?
C52A Se3B 2.18(2) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
Se4A C53B 1.53(2) . ?
Se4A C53A 1.934(17) . ?
C53A C53B 0.76(2) . ?
C53A Se4B 2.40(2) . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
Se3B C52B 1.97(2) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
Se4B C53B 1.94(2) . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?

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
N1 C1 C6A 110.6(7) . . ?
N1 C1 C6B 105.9(10) . . ?
C6A C1 C6B 39.1(10) . . ?
N1 C1 B1 125.8(6) . . ?
C6A C1 B1 123.2(7) . . ?
C6B C1 B1 119.5(11) . . ?
C4 C2 C3 108.8(6) . . ?
C4 C2 C5 112.8(8) . . ?
C3 C2 C5 112.5(8) . . ?
C4 C2 N1 111.4(7) . . ?
C3 C2 N1 110.3(7) . . ?
C5 C2 N1 100.9(5) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 C6A 110.1(7) . . ?
C2 C5 C6B 105.4(10) . . ?
C6A C5 C6B 39.0(11) . . ?
C2 C5 H5A 109.6 . . ?
C6A C5 H5A 109.6 . . ?
C6B C5 H5A 75.6 . . ?
C2 C5 H5B 109.6 . . ?
C6A C5 H5B 109.6 . . ?
C6B C5 H5B 140.5 . . ?
H5A C5 H5B 108.2 . . ?
C6B C6A C8A 74.3(18) . . ?
C6B C6A C5 72.3(16) . . ?
C8A C6A C5 112.8(12) . . ?
C6B C6A C1 71.4(15) . . ?
C8A C6A C1 122.0(11) . . ?
C5 C6A C1 99.2(8) . . ?
C6B C6A C7A 171.3(18) . . ?
C8A C6A C7A 97.7(10) . . ?
C5 C6A C7A 114.6(10) . . ?
C1 C6A C7A 111.4(10) . . ?
C6B C6A C7B 63(2) . . ?
C8A C6A C7B 14.5(17) . . ?
C5 C6A C7B 113.8(16) . . ?
C1 C6A C7B 108.4(15) . . ?
C7A C6A C7B 109.0(16) . . ?
C6A C7A H7A 109.5 . . ?
C6A C7A H7B 109.5 . . ?
H7A C7A H7B 109.5 . . ?
C6A C7A H7C 109.5 . . ?
H7A C7A H7C 109.5 . . ?
H7B C7A H7C 109.5 . . ?
C6A C8A C6B 43.2(13) . . ?
C6A C8A H8A 109.5 . . ?
C6B C8A H8A 129.5 . . ?
C6A C8A H8B 109.5 . . ?
C6B C8A H8B 119.3 . . ?
H8A C8A H8B 109.5 . . ?
C6A C8A H8C 109.5 . . ?
C6B C8A H8C 66.7 . . ?
H8A C8A H8C 109.5 . . ?
H8B C8A H8C 109.5 . . ?
C6A C6B C8A 62.6(16) . . ?
C6A C6B C7B 79(2) . . ?
C8A C6B C7B 18.2(16) . . ?
C6A C6B C8B 163(3) . . ?
C8A C6B C8B 100.3(19) . . ?
C7B C6B C8B 84(2) . . ?
C6A C6B C1 69.5(19) . . ?
C8A C6B C1 114(2) . . ?
C7B C6B C1 116(2) . . ?
C8B C6B C1 120.5(19) . . ?
C6A C6B C5 68.7(17) . . ?
C8A C6B C5 104.8(17) . . ?
C7B C6B C5 121(2) . . ?
C8B C6B C5 120(2) . . ?
C1 C6B C5 97.0(16) . . ?
C6B C7B C6A 38.9(14) . . ?
C6B C7B C8B 48.1(18) . . ?
C6A C7B C8B 87.0(19) . . ?
C6B C7B H7D 109.5 . . ?
C6A C7B H7D 109.0 . . ?
C8B C7B H7D 97.2 . . ?
C6B C7B H7E 109.5 . . ?
C6A C7B H7E 73.6 . . ?
C8B C7B H7E 150.8 . . ?
H7D C7B H7E 109.5 . . ?
C6B C7B H7F 109.5 . . ?
C6A C7B H7F 137.4 . . ?
C8B C7B H7F 70.7 . . ?
H7D C7B H7F 109.5 . . ?
H7E C7B H7F 109.5 . . ?
C6B C8B C7B 47.6(15) . . ?
C6B C8B H8D 109.5 . . ?
C7B C8B H8D 89.8 . . ?
C6B C8B H8E 109.5 . . ?
C7B C8B H8E 76.6 . . ?
H8D C8B H8E 109.5 . . ?
C6B C8B H8F 109.5 . . ?
C7B C8B H8F 155.3 . . ?
H8D C8B H8F 109.5 . . ?
H8E C8B H8F 109.5 . . ?
C10 C9 C17 122.7(6) . . ?
C10 C9 N1 119.8(7) . . ?
C17 C9 N1 117.5(7) . . ?
C9 C10 C14 117.1(7) . . ?
C9 C10 C11 126.6(6) . . ?
C14 C10 C11 116.3(7) . . ?
C13 C11 C10 110.6(6) . . ?
C13 C11 C12 109.4(7) . . ?
C10 C11 C12 111.9(6) . . ?
C13 C11 H11 108.3 . . ?
C10 C11 H11 108.3 . . ?
C12 C11 H11 108.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C10 121.7(7) . . ?
C15 C14 H14 119.2 . . ?
C10 C14 H14 119.2 . . ?
C16 C15 C14 119.4(7) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 122.2(8) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C9 C17 C16 116.6(7) . . ?
C9 C17 C18 126.4(7) . . ?
C16 C17 C18 117.0(8) . . ?
C17 C18 C20 112.0(7) . . ?
C17 C18 C19 111.4(6) . . ?
C20 C18 C19 109.9(8) . . ?
C17 C18 H18 107.8 . . ?
C20 C18 H18 107.8 . . ?
C19 C18 H18 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 B1 175.1(7) . . ?
N3 C31 C36 108.6(7) . . ?
N3 C31 B2 126.2(7) . . ?
C36 C31 B2 125.2(8) . . ?
C35 C32 C34 112.3(8) . . ?
C35 C32 N3 100.5(7) . . ?
C34 C32 N3 110.0(6) . . ?
C35 C32 C33 115.3(7) . . ?
C34 C32 C33 107.3(7) . . ?
N3 C32 C33 111.4(6) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C32 108.2(6) . . ?
C36 C35 H35A 110.0 . . ?
C32 C35 H35A 110.0 . . ?
C36 C35 H35B 110.0 . . ?
C32 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
C35 C36 C31 103.2(8) . . ?
C35 C36 C38 111.5(7) . . ?
C31 C36 C38 116.1(7) . . ?
C35 C36 C37 109.9(7) . . ?
C31 C36 C37 107.3(6) . . ?
C38 C36 C37 108.6(8) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C47 122.8(8) . . ?
C40 C39 N3 116.8(7) . . ?
C47 C39 N3 120.2(7) . . ?
C39 C40 C44 116.1(8) . . ?
C39 C40 C41 125.6(7) . . ?
C44 C40 C41 118.2(7) . . ?
C40 C41 C43 110.5(6) . . ?
C40 C41 C42 113.0(7) . . ?
C43 C41 C42 110.4(6) . . ?
C40 C41 H41 107.6 . . ?
C43 C41 H41 107.6 . . ?
C42 C41 H41 107.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C40 120.9(9) . . ?
C45 C44 H44 119.6 . . ?
C40 C44 H44 119.6 . . ?
C46 C45 C44 120.2(9) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C47 C46 C45 121.3(9) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C46 C47 C39 118.5(8) . . ?
C46 C47 C48 117.8(8) . . ?
C39 C47 C48 123.6(8) . . ?
C50 C48 C47 111.0(8) . . ?
C50 C48 C49 107.8(7) . . ?
C47 C48 C49 108.7(6) . . ?
C50 C48 H48 109.8 . . ?
C47 C48 H48 109.8 . . ?
C49 C48 H48 109.8 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N4 C51 B2 172.7(7) . . ?
C21 B1 C1 117.5(6) . . ?
C21 B1 Se2B 109.1(5) . . ?
C1 B1 Se2B 120.0(6) . . ?
C21 B1 Se1A 107.6(5) . . ?
C1 B1 Se1A 116.4(5) . . ?
Se2B B1 Se1A 80.2(3) . . ?
C21 B1 Se1B 100.5(6) . . ?
C1 B1 Se1B 89.6(5) . . ?
Se2B B1 Se1B 117.4(4) . . ?
Se1A B1 Se1B 38.07(17) . . ?
C21 B1 Se2A 103.6(5) . . ?
C1 B1 Se2A 98.4(5) . . ?
Se2B B1 Se2A 32.77(17) . . ?
Se1A B1 Se2A 112.4(4) . . ?
Se1B B1 Se2A 147.3(4) . . ?
C51 B2 C31 119.8(7) . . ?
C51 B2 Se3B 111.6(6) . . ?
C31 B2 Se3B 107.9(7) . . ?
C51 B2 Se3A 101.4(5) . . ?
C31 B2 Se3A 113.7(6) . . ?
Se3B B2 Se3A 10.3(4) . . ?
C51 B2 Se4A 105.8(6) . . ?
C31 B2 Se4A 104.6(5) . . ?
Se3B B2 Se4A 106.0(6) . . ?
Se3A B2 Se4A 111.4(5) . . ?
C51 B2 Se4B 99.6(6) . . ?
C31 B2 Se4B 98.7(6) . . ?
Se3B B2 Se4B 119.1(6) . . ?
Se3A B2 Se4B 124.4(5) . . ?
Se4A B2 Se4B 13.1(3) . . ?
C1 N1 C9 128.9(6) . . ?
C1 N1 C2 113.5(6) . . ?
C9 N1 C2 117.5(5) . . ?
C31 N3 C39 126.7(5) . . ?
C31 N3 C32 114.3(7) . . ?
C39 N3 C32 118.8(7) . . ?
C22B Se1A Se1B 90.5(9) . . ?
C22B Se1A C22A 121.9(9) . . ?
Se1B Se1A C22A 137.7(5) . . ?
C22B Se1A B1 135.4(8) . . ?
Se1B Se1A B1 72.5(3) . . ?
C22A Se1A B1 96.0(5) . . ?
C22B Se1A Se2B 122.0(10) . . ?
Se1B Se1A Se2B 119.86(15) . . ?
C22A Se1A Se2B 68.1(5) . . ?
B1 Se1A Se2B 48.3(3) . . ?
C23B C22A Se1A 105.4(18) . . ?
C23B C22A H22A 84.1 . . ?
Se1A C22A H22A 109.5 . . ?
C23B C22A H22B 134.9 . . ?
Se1A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C23B C22A H22C 29.7 . . ?
Se1A C22A H22C 109.4 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
Se2B Se2A C23A 47.2(5) . . ?
Se2B Se2A B1 67.0(3) . . ?
C23A Se2A B1 105.0(5) . . ?
Se2B C23A Se2A 36.6(3) . . ?
Se2B C23A H23A 124.2 . . ?
Se2A C23A H23A 109.5 . . ?
Se2B C23A H23B 122.4 . . ?
Se2A C23A H23B 109.4 . . ?
H23A C23A H23B 109.5 . . ?
Se2B C23A H23C 72.9 . . ?
Se2A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
Se1A Se1B C22B 44.6(6) . . ?
Se1A Se1B B1 69.4(3) . . ?
C22B Se1B B1 103.8(7) . . ?
Se1A C22B Se1B 44.9(5) . . ?
Se1A C22B H22D 90.8 . . ?
Se1B C22B H22D 109.5 . . ?
Se1A C22B H22E 78.6 . . ?
Se1B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
Se1A C22B H22F 153.0 . . ?
Se1B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
Se2A Se2B C23A 96.2(6) . . ?
Se2A Se2B C23B 145.0(8) . . ?
C23A Se2B C23B 104.6(9) . . ?
Se2A Se2B B1 80.2(3) . . ?
C23A Se2B B1 141.1(7) . . ?
C23B Se2B B1 99.4(8) . . ?
Se2A Se2B Se1A 130.68(18) . . ?
C23A Se2B Se1A 114.3(6) . . ?
C23B Se2B Se1A 64.4(8) . . ?
B1 Se2B Se1A 51.5(3) . . ?
C22A C23B Se2B 120(2) . . ?
C22A C23B H23D 129.0 . . ?
Se2B C23B H23D 109.5 . . ?
C22A C23B H23E 67.5 . . ?
Se2B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22A C23B H23F 42.3 . . ?
Se2B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C52B Se3A C52A 12.2(12) . . ?
C52B Se3A B2 104.9(11) . . ?
C52A Se3A B2 97.1(7) . . ?
Se3A C52A Se3B 8.0(5) . . ?
Se3A C52A H52A 109.5 . . ?
Se3B C52A H52A 112.4 . . ?
Se3A C52A H52B 109.5 . . ?
Se3B C52A H52B 114.1 . . ?
H52A C52A H52B 109.5 . . ?
Se3A C52A H52C 109.5 . . ?
Se3B C52A H52C 101.6 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C53B Se4A C53A 21.4(8) . . ?
C53B Se4A B2 124.4(10) . . ?
C53A Se4A B2 104.7(6) . . ?
C53B C53A Se4A 48(2) . . ?
C53B C53A Se4B 45(2) . . ?
Se4A C53A Se4B 3.3(5) . . ?
C53B C53A H53A 76.8 . . ?
Se4A C53A H53A 109.5 . . ?
Se4B C53A H53A 107.7 . . ?
C53B C53A H53B 89.4 . . ?
Se4A C53A H53B 109.5 . . ?
Se4B C53A H53B 107.9 . . ?
H53A C53A H53B 109.5 . . ?
C53B C53A H53C 155.7 . . ?
Se4A C53A H53C 109.5 . . ?
Se4B C53A H53C 112.8 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C52B Se3B B2 101.1(10) . . ?
C52B Se3B C52A 10.4(11) . . ?
B2 Se3B C52A 92.8(8) . . ?
Se3A C52B Se3B 9.5(5) . . ?
Se3A C52B H52D 112.8 . . ?
Se3B C52B H52D 109.5 . . ?
Se3A C52B H52E 100.0 . . ?
Se3B C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
Se3A C52B H52F 115.2 . . ?
Se3B C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C53B Se4B B2 103.8(8) . . ?
C53B Se4B C53A 15.9(7) . . ?
B2 Se4B C53A 88.8(5) . . ?
C53A C53B Se4A 111(3) . . ?
C53A C53B Se4B 120(3) . . ?
Se4A C53B Se4B 8.9(6) . . ?
C53A C53B H53D 117.0 . . ?
Se4A C53B H53D 116.4 . . ?
Se4B C53B H53D 109.5 . . ?
C53A C53B H53E 19.9 . . ?
Se4A C53B H53E 101.3 . . ?
Se4B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C53A C53B H53F 89.6 . . ?
Se4A C53B H53F 110.3 . . ?
Se4B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C2 C5 C6A -103.0(10) . . . . ?
C3 C2 C5 C6A 133.4(9) . . . . ?
N1 C2 C5 C6A 15.8(11) . . . . ?
C4 C2 C5 C6B -143.8(14) . . . . ?
C3 C2 C5 C6B 92.6(14) . . . . ?
N1 C2 C5 C6B -24.9(15) . . . . ?
C2 C5 C6A C6B -89.8(17) . . . . ?
C2 C5 C6A C8A -153.5(11) . . . . ?
C6B C5 C6A C8A -63.7(18) . . . . ?
C2 C5 C6A C1 -22.9(12) . . . . ?
C6B C5 C6A C1 66.9(16) . . . . ?
C2 C5 C6A C7A 95.8(10) . . . . ?
C6B C5 C6A C7A -174(2) . . . . ?
C2 C5 C6A C7B -137.8(16) . . . . ?
C6B C5 C6A C7B -48(2) . . . . ?
N1 C1 C6A C6B 90.2(16) . . . . ?
B1 C1 C6A C6B -97.4(17) . . . . ?
N1 C1 C6A C8A 146.9(13) . . . . ?
C6B C1 C6A C8A 56.7(19) . . . . ?
B1 C1 C6A C8A -40.7(19) . . . . ?
N1 C1 C6A C5 22.5(12) . . . . ?
C6B C1 C6A C5 -67.7(16) . . . . ?
B1 C1 C6A C5 -165.1(8) . . . . ?
N1 C1 C6A C7A -98.6(10) . . . . ?
C6B C1 C6A C7A 171.3(19) . . . . ?
B1 C1 C6A C7A 73.9(12) . . . . ?
N1 C1 C6A C7B 141.5(16) . . . . ?
C6B C1 C6A C7B 51(2) . . . . ?
B1 C1 C6A C7B -46.1(19) . . . . ?
C5 C6A C8A C6B 62.6(17) . . . . ?
C1 C6A C8A C6B -55.4(17) . . . . ?
C7A C6A C8A C6B -176.7(18) . . . . ?
C7B C6A C8A C6B -34(7) . . . . ?
C5 C6A C6B C8A -120.8(10) . . . . ?
C1 C6A C6B C8A 132.6(11) . . . . ?
C7B C6A C6B C8A 9.2(19) . . . . ?
C8A C6A C6B C7B -9.2(19) . . . . ?
C5 C6A C6B C7B -130.0(16) . . . . ?
C1 C6A C6B C7B 123.4(16) . . . . ?
C8A C6A C6B C8B -4(8) . . . . ?
C5 C6A C6B C8B -124(8) . . . . ?
C1 C6A C6B C8B 129(8) . . . . ?
C7B C6A C6B C8B 6(8) . . . . ?
C8A C6A C6B C1 -132.6(11) . . . . ?
C5 C6A C6B C1 106.6(8) . . . . ?
C7B C6A C6B C1 -123.4(16) . . . . ?
C8A C6A C6B C5 120.8(10) . . . . ?
C1 C6A C6B C5 -106.6(8) . . . . ?
C7B C6A C6B C5 130.0(16) . . . . ?
C6A C8A C6B C7B 150(6) . . . . ?
C6A C8A C6B C8B 179(2) . . . . ?
C6A C8A C6B C1 48.9(17) . . . . ?
C6A C8A C6B C5 -55.8(16) . . . . ?
N1 C1 C6B C6A -103.2(14) . . . . ?
B1 C1 C6B C6A 107.5(16) . . . . ?
N1 C1 C6B C8A -148.7(16) . . . . ?
C6A C1 C6B C8A -45.5(15) . . . . ?
B1 C1 C6B C8A 62(2) . . . . ?
N1 C1 C6B C7B -169(2) . . . . ?
C6A C1 C6B C7B -65(2) . . . . ?
B1 C1 C6B C7B 42(3) . . . . ?
N1 C1 C6B C8B 92.3(19) . . . . ?
C6A C1 C6B C8B -165(3) . . . . ?
B1 C1 C6B C8B -57(2) . . . . ?
N1 C1 C6B C5 -39.1(17) . . . . ?
C6A C1 C6B C5 64.1(16) . . . . ?
B1 C1 C6B C5 171.6(9) . . . . ?
C2 C5 C6B C6A 103.1(15) . . . . ?
C2 C5 C6B C8A 155.1(15) . . . . ?
C6A C5 C6B C8A 52.0(15) . . . . ?
C2 C5 C6B C7B 164(3) . . . . ?
C6A C5 C6B C7B 61(3) . . . . ?
C2 C5 C6B C8B -93.3(19) . . . . ?
C6A C5 C6B C8B 164(3) . . . . ?
C2 C5 C6B C1 38.3(17) . . . . ?
C6A C5 C6B C1 -64.8(17) . . . . ?
C8A C6B C7B C6A -27(6) . . . . ?
C8B C6B C7B C6A -178(2) . . . . ?
C1 C6B C7B C6A 60(2) . . . . ?
C5 C6B C7B C6A -56(2) . . . . ?
C6A C6B C7B C8B 178(2) . . . . ?
C8A C6B C7B C8B 151(6) . . . . ?
C1 C6B C7B C8B -121(2) . . . . ?
C5 C6B C7B C8B 122(3) . . . . ?
C8A C6A C7B C6B 142(8) . . . . ?
C5 C6A C7B C6B 52.9(18) . . . . ?
C1 C6A C7B C6B -56.5(18) . . . . ?
C7A C6A C7B C6B -178(2) . . . . ?
C6B C6A C7B C8B -1.2(18) . . . . ?
C8A C6A C7B C8B 141(8) . . . . ?
C5 C6A C7B C8B 51.7(16) . . . . ?
C1 C6A C7B C8B -57.7(16) . . . . ?
C7A C6A C7B C8B -179.1(11) . . . . ?
C6A C6B C8B C7B -5(8) . . . . ?
C8A C6B C8B C7B -8.7(18) . . . . ?
C1 C6B C8B C7B 117(2) . . . . ?
C5 C6B C8B C7B -123(2) . . . . ?
C17 C9 C10 C14 -6.8(9) . . . . ?
N1 C9 C10 C14 174.8(5) . . . . ?
C17 C9 C10 C11 171.8(6) . . . . ?
N1 C9 C10 C11 -6.7(10) . . . . ?
C9 C10 C11 C13 -113.3(7) . . . . ?
C14 C10 C11 C13 65.2(8) . . . . ?
C9 C10 C11 C12 124.5(7) . . . . ?
C14 C10 C11 C12 -57.0(8) . . . . ?
C9 C10 C14 C15 3.4(9) . . . . ?
C11 C10 C14 C15 -175.3(6) . . . . ?
C10 C14 C15 C16 0.6(10) . . . . ?
C14 C15 C16 C17 -1.4(11) . . . . ?
C10 C9 C17 C16 6.0(9) . . . . ?
N1 C9 C17 C16 -175.5(5) . . . . ?
C10 C9 C17 C18 -170.7(6) . . . . ?
N1 C9 C17 C18 7.8(9) . . . . ?
C15 C16 C17 C9 -1.8(10) . . . . ?
C15 C16 C17 C18 175.3(6) . . . . ?
C9 C17 C18 C20 -130.2(8) . . . . ?
C16 C17 C18 C20 53.1(9) . . . . ?
C9 C17 C18 C19 106.2(8) . . . . ?
C16 C17 C18 C19 -70.5(8) . . . . ?
C34 C32 C35 C36 135.6(7) . . . . ?
N3 C32 C35 C36 18.8(8) . . . . ?
C33 C32 C35 C36 -101.1(7) . . . . ?
C32 C35 C36 C31 -23.4(8) . . . . ?
C32 C35 C36 C38 -148.7(7) . . . . ?
C32 C35 C36 C37 90.9(8) . . . . ?
N3 C31 C36 C35 19.0(8) . . . . ?
B2 C31 C36 C35 -158.8(7) . . . . ?
N3 C31 C36 C38 141.2(9) . . . . ?
B2 C31 C36 C38 -36.5(12) . . . . ?
N3 C31 C36 C37 -97.1(8) . . . . ?
B2 C31 C36 C37 85.1(9) . . . . ?
C47 C39 C40 C44 4.8(11) . . . . ?
N3 C39 C40 C44 -179.6(6) . . . . ?
C47 C39 C40 C41 -171.7(7) . . . . ?
N3 C39 C40 C41 3.9(10) . . . . ?
C39 C40 C41 C43 108.4(8) . . . . ?
C44 C40 C41 C43 -68.1(9) . . . . ?
C39 C40 C41 C42 -127.4(8) . . . . ?
C44 C40 C41 C42 56.1(9) . . . . ?
C39 C40 C44 C45 -1.3(12) . . . . ?
C41 C40 C44 C45 175.5(7) . . . . ?
C40 C44 C45 C46 -2.1(13) . . . . ?
C44 C45 C46 C47 2.2(15) . . . . ?
C45 C46 C47 C39 1.3(13) . . . . ?
C45 C46 C47 C48 -175.6(8) . . . . ?
C40 C39 C47 C46 -4.9(11) . . . . ?
N3 C39 C47 C46 179.7(7) . . . . ?
C40 C39 C47 C48 171.8(7) . . . . ?
N3 C39 C47 C48 -3.6(10) . . . . ?
C46 C47 C48 C50 -59.3(9) . . . . ?
C39 C47 C48 C50 123.9(8) . . . . ?
C46 C47 C48 C49 59.0(11) . . . . ?
C39 C47 C48 C49 -117.7(8) . . . . ?
N1 C1 B1 C21 9.9(13) . . . . ?
C6A C1 B1 C21 -161.4(10) . . . . ?
C6B C1 B1 C21 152.6(14) . . . . ?
N1 C1 B1 Se2B -126.7(8) . . . . ?
C6A C1 B1 Se2B 62.1(12) . . . . ?
C6B C1 B1 Se2B 16.1(16) . . . . ?
N1 C1 B1 Se1A 139.5(7) . . . . ?
C6A C1 B1 Se1A -31.8(12) . . . . ?
C6B C1 B1 Se1A -77.7(15) . . . . ?
N1 C1 B1 Se1B 111.5(8) . . . . ?
C6A C1 B1 Se1B -59.8(10) . . . . ?
C6B C1 B1 Se1B -105.7(14) . . . . ?
N1 C1 B1 Se2A -100.3(8) . . . . ?
C6A C1 B1 Se2A 88.4(10) . . . . ?
C6B C1 B1 Se2A 42.5(15) . . . . ?
N3 C31 B2 C51 14.7(11) . . . . ?
C36 C31 B2 C51 -168.0(7) . . . . ?
N3 C31 B2 Se3B 143.8(7) . . . . ?
C36 C31 B2 Se3B -38.9(9) . . . . ?
N3 C31 B2 Se3A 134.7(7) . . . . ?
C36 C31 B2 Se3A -48.0(9) . . . . ?
N3 C31 B2 Se4A -103.6(8) . . . . ?
C36 C31 B2 Se4A 73.8(8) . . . . ?
N3 C31 B2 Se4B -91.7(8) . . . . ?
C36 C31 B2 Se4B 85.7(8) . . . . ?
C6A C1 N1 C9 163.3(9) . . . . ?
C6B C1 N1 C9 -155.7(14) . . . . ?
B1 C1 N1 C9 -8.9(14) . . . . ?
C6A C1 N1 C2 -14.4(11) . . . . ?
C6B C1 N1 C2 26.6(15) . . . . ?
B1 C1 N1 C2 173.4(8) . . . . ?
C10 C9 N1 C1 92.5(9) . . . . ?
C17 C9 N1 C1 -86.1(10) . . . . ?
C10 C9 N1 C2 -89.9(8) . . . . ?
C17 C9 N1 C2 91.5(8) . . . . ?
C4 C2 N1 C1 119.1(8) . . . . ?
C3 C2 N1 C1 -120.0(7) . . . . ?
C5 C2 N1 C1 -0.9(10) . . . . ?
C4 C2 N1 C9 -58.9(9) . . . . ?
C3 C2 N1 C9 62.0(9) . . . . ?
C5 C2 N1 C9 -178.9(7) . . . . ?
C36 C31 N3 C39 167.3(6) . . . . ?
B2 C31 N3 C39 -15.0(11) . . . . ?
C36 C31 N3 C32 -7.6(8) . . . . ?
B2 C31 N3 C32 170.1(6) . . . . ?
C40 C39 N3 C31 -82.1(9) . . . . ?
C47 C39 N3 C31 93.6(9) . . . . ?
C40 C39 N3 C32 92.6(8) . . . . ?
C47 C39 N3 C32 -91.7(8) . . . . ?
C35 C32 N3 C31 -6.9(8) . . . . ?
C34 C32 N3 C31 -125.4(8) . . . . ?
C33 C32 N3 C31 115.7(8) . . . . ?
C35 C32 N3 C39 177.8(6) . . . . ?
C34 C32 N3 C39 59.3(9) . . . . ?
C33 C32 N3 C39 -59.6(9) . . . . ?
C22A Se1A Se1B C22B -142.5(11) . . . . ?
B1 Se1A Se1B C22B 138.0(9) . . . . ?
Se2B Se1A Se1B C22B 128.0(8) . . . . ?
C22B Se1A Se1B B1 -138.0(9) . . . . ?
C22A Se1A Se1B B1 79.5(7) . . . . ?
Se2B Se1A Se1B B1 -10.0(3) . . . . ?
C22A Se1A C22B Se1B 151.1(8) . . . . ?
B1 Se1A C22B Se1B -65.3(11) . . . . ?
Se2B Se1A C22B Se1B -126.3(5) . . . . ?
B1 Se2A Se2B C23A 140.9(7) . . . . ?
C23A Se2A Se2B C23B 126.8(15) . . . . ?
B1 Se2A Se2B C23B -92.4(14) . . . . ?
C23A Se2A Se2B B1 -140.9(7) . . . . ?
C23A Se2A Se2B Se1A -129.6(7) . . . . ?
B1 Se2A Se2B Se1A 11.3(3) . . . . ?
Se2A C23A Se2B C23B -151.7(9) . . . . ?
Se2A C23A Se2B B1 82.1(9) . . . . ?
Se2A C23A Se2B Se1A 140.2(4) . . . . ?
Se1A C22A C23B Se2B 17(2) . . . . ?
C52A Se3A C52B Se3B -124(8) . . . . ?
B2 Se3A C52B Se3B -73(4) . . . . ?
Se4B C53A C53B Se4A 0.7(8) . . . . ?
Se4A C53A C53B Se4B -0.7(8) . . . . ?
B2 Se4A C53B C53A -25(4) . . . . ?
C53A Se4A C53B Se4B 176(5) . . . . ?
B2 Se4A C53B Se4B 151(6) . . . . ?

_refine_diff_density_max         0.687
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.120


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_MonoclinP_a
_database_code_depnum_ccdc_archive 'CCDC 1582405'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-01-04 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H62 B2 N4 S, C7 H8'
_chemical_formula_sum            'C49 H70 B2 N4 S'
_chemical_formula_weight         768.77

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.966(4)
_cell_length_b                   13.037(3)
_cell_length_c                   18.816(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.143(10)
_cell_angle_gamma                90
_cell_volume                     4616.2(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3125
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      21.41
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.214
_exptl_absorpt_coefficient_mu    0.107
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5936
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2014/4 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_detector                 'CCD area detector (Photon)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            32550
_diffrn_reflns_av_unetI/netI     0.2109
_diffrn_reflns_av_R_equivalents  0.1654
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.900
_diffrn_reflns_theta_max         25.678
_diffrn_reflns_theta_full        25.678
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8748
_reflns_number_gt                6377
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Smart NT ver. 5.63 (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
'After normal integration, the data was refined as a two-component inversion twin with BASF 0.63. An extinction coefficient of 0.003162 was applied. The asymmetric unit contains 1 toluene molecule disordered over two sites in a 56:44 ratio. The ADPS of these atoms were restrained with SIMU 0.01 and the aromatic rings modelled with AFIX 66.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0888P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0032(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8748
_refine_ls_number_parameters     565
_refine_ls_number_restraints     528
_refine_ls_R_factor_all          0.2190
_refine_ls_R_factor_gt           0.0779
_refine_ls_wR_factor_ref         0.2174
_refine_ls_wR_factor_gt          0.1632
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.17597(6) 0.48480(8) 0.44315(6) 0.0315(3) Uani 1 1 d . U . . .
N1 N 0.2133(2) 0.6977(3) 0.54209(18) 0.0364(9) Uani 1 1 d . U . . .
N2 N 0.2400(2) 0.6481(3) 0.2932(2) 0.0531(12) Uani 1 1 d . U . . .
N3 N 0.27667(18) 0.3637(2) 0.33453(17) 0.0263(8) Uani 1 1 d . U . . .
N4 N 0.3417(2) 0.4499(3) 0.5854(2) 0.0585(13) Uani 1 1 d . U . . .
C1 C 0.2519(2) 0.6794(3) 0.4902(2) 0.0329(11) Uani 1 1 d . U . . .
C2 C 0.2476(3) 0.7780(4) 0.5962(3) 0.0538(11) Uani 1 1 d . U . . .
C3 C 0.2883(3) 0.7239(4) 0.6610(2) 0.0717(16) Uani 1 1 d . U . . .
H3A H 0.3179 0.7739 0.6900 0.108 Uiso 1 1 calc R U . . .
H3B H 0.3185 0.6702 0.6445 0.108 Uiso 1 1 calc R U . . .
H3C H 0.2544 0.6931 0.6901 0.108 Uiso 1 1 calc R U . . .
C4 C 0.1895(3) 0.8466(4) 0.6216(3) 0.0672(16) Uani 1 1 d . U . . .
H4A H 0.2117 0.9027 0.6509 0.101 Uiso 1 1 calc R U . . .
H4B H 0.1600 0.8056 0.6500 0.101 Uiso 1 1 calc R U . . .
H4C H 0.1598 0.8750 0.5799 0.101 Uiso 1 1 calc R U . . .
C5 C 0.2945(3) 0.8331(4) 0.5509(3) 0.0542(11) Uani 1 1 d . U . . .
H5A H 0.3375 0.8594 0.5806 0.065 Uiso 1 1 calc R U . . .
H5B H 0.2690 0.8918 0.5261 0.065 Uiso 1 1 calc R U . . .
C6 C 0.3151(3) 0.7546(3) 0.4963(3) 0.0486(10) Uani 1 1 d . U . . .
C7 C 0.3230(3) 0.8070(3) 0.4246(3) 0.0533(13) Uani 1 1 d . U . . .
H7A H 0.3578 0.8626 0.4325 0.080 Uiso 1 1 calc R U . . .
H7B H 0.2770 0.8352 0.4041 0.080 Uiso 1 1 calc R U . . .
H7C H 0.3391 0.7567 0.3915 0.080 Uiso 1 1 calc R U . . .
C8 C 0.3857(3) 0.7006(4) 0.5231(3) 0.0556(14) Uani 1 1 d . U . . .
H8A H 0.4244 0.7508 0.5274 0.083 Uiso 1 1 calc R U . . .
H8B H 0.3952 0.6471 0.4890 0.083 Uiso 1 1 calc R U . . .
H8C H 0.3824 0.6695 0.5700 0.083 Uiso 1 1 calc R U . . .
C9 C 0.1390(3) 0.6682(3) 0.5432(2) 0.0439(9) Uani 1 1 d . U . . .
C10 C 0.1184(3) 0.5971(4) 0.5921(3) 0.0591(10) Uani 1 1 d . U . . .
C11 C 0.1697(3) 0.5323(4) 0.6405(3) 0.0699(12) Uani 1 1 d . U . . .
H11 H 0.2192 0.5486 0.6308 0.084 Uiso 1 1 calc R U . . .
C12 C 0.1556(4) 0.4169(4) 0.6264(3) 0.0861(18) Uani 1 1 d . U . . .
H12A H 0.1932 0.3765 0.6539 0.129 Uiso 1 1 calc R U . . .
H12B H 0.1552 0.4026 0.5752 0.129 Uiso 1 1 calc R U . . .
H12C H 0.1095 0.3983 0.6412 0.129 Uiso 1 1 calc R U . . .
C13 C 0.1635(4) 0.5547(5) 0.7210(3) 0.1001(19) Uani 1 1 d . U . . .
H13A H 0.2019 0.5192 0.7512 0.150 Uiso 1 1 calc R U . . .
H13B H 0.1175 0.5301 0.7327 0.150 Uiso 1 1 calc R U . . .
H13C H 0.1674 0.6287 0.7298 0.150 Uiso 1 1 calc R U . . .
C14 C 0.0452(3) 0.5836(4) 0.5920(3) 0.0664(11) Uani 1 1 d . U . . .
H14 H 0.0292 0.5358 0.6246 0.080 Uiso 1 1 calc R U . . .
C15 C -0.0042(3) 0.6363(4) 0.5471(3) 0.0671(11) Uani 1 1 d . U . . .
H15 H -0.0534 0.6253 0.5491 0.081 Uiso 1 1 calc R U . . .
C16 C 0.0173(3) 0.7042(3) 0.4996(3) 0.0553(10) Uani 1 1 d . U . . .
H16 H -0.0174 0.7401 0.4683 0.066 Uiso 1 1 calc R U . . .
C17 C 0.0887(3) 0.7225(3) 0.4958(2) 0.0433(9) Uani 1 1 d . U . . .
C18 C 0.1064(3) 0.7982(3) 0.4400(2) 0.0446(10) Uani 1 1 d . U . . .
H18 H 0.1591 0.8074 0.4456 0.054 Uiso 1 1 calc R U . . .
C19 C 0.0831(3) 0.7556(4) 0.3653(2) 0.0544(13) Uani 1 1 d . U . . .
H19A H 0.0995 0.8013 0.3294 0.082 Uiso 1 1 calc R U . . .
H19B H 0.0311 0.7509 0.3574 0.082 Uiso 1 1 calc R U . . .
H19C H 0.1036 0.6872 0.3611 0.082 Uiso 1 1 calc R U . . .
C20 C 0.0720(3) 0.9041(3) 0.4463(3) 0.0616(14) Uani 1 1 d . U . . .
H20A H 0.0820 0.9474 0.4061 0.092 Uiso 1 1 calc R U . . .
H20B H 0.0916 0.9364 0.4915 0.092 Uiso 1 1 calc R U . . .
H20C H 0.0205 0.8961 0.4452 0.092 Uiso 1 1 calc R U . . .
C21 C 0.2394(2) 0.6280(3) 0.3525(2) 0.0335(11) Uani 1 1 d . U . . .
C31 C 0.3097(2) 0.4194(3) 0.3870(2) 0.0262(10) Uani 1 1 d . U . . .
C32 C 0.3228(2) 0.3367(3) 0.2752(2) 0.0350(11) Uani 1 1 d . U . . .
C33 C 0.3080(3) 0.2294(3) 0.2466(3) 0.0542(14) Uani 1 1 d . U . . .
H33A H 0.3382 0.2151 0.2091 0.081 Uiso 1 1 calc R U . . .
H33B H 0.2579 0.2239 0.2266 0.081 Uiso 1 1 calc R U . . .
H33C H 0.3183 0.1798 0.2856 0.081 Uiso 1 1 calc R U . . .
C34 C 0.3114(3) 0.4133(4) 0.2134(2) 0.0475(13) Uani 1 1 d . U . . .
H34A H 0.3516 0.4099 0.1854 0.071 Uiso 1 1 calc R U . . .
H34B H 0.3079 0.4827 0.2326 0.071 Uiso 1 1 calc R U . . .
H34C H 0.2674 0.3964 0.1826 0.071 Uiso 1 1 calc R U . . .
C35 C 0.3958(2) 0.3486(3) 0.3176(2) 0.0414(12) Uani 1 1 d . U . . .
H35A H 0.4307 0.3713 0.2860 0.050 Uiso 1 1 calc R U . . .
H35B H 0.4120 0.2825 0.3399 0.050 Uiso 1 1 calc R U . . .
C36 C 0.3884(2) 0.4296(3) 0.3756(2) 0.0360(11) Uani 1 1 d . U . . .
C37 C 0.4381(3) 0.4044(4) 0.4433(2) 0.0585(15) Uani 1 1 d . U . . .
H37A H 0.4872 0.4015 0.4321 0.088 Uiso 1 1 calc R U . . .
H37B H 0.4250 0.3379 0.4621 0.088 Uiso 1 1 calc R U . . .
H37C H 0.4342 0.4578 0.4794 0.088 Uiso 1 1 calc R U . . .
C38 C 0.4062(3) 0.5383(3) 0.3514(3) 0.0524(14) Uani 1 1 d . U . . .
H38A H 0.4558 0.5406 0.3419 0.079 Uiso 1 1 calc R U . . .
H38B H 0.3991 0.5875 0.3893 0.079 Uiso 1 1 calc R U . . .
H38C H 0.3749 0.5560 0.3077 0.079 Uiso 1 1 calc R U . . .
C39 C 0.2096(2) 0.3097(3) 0.3377(2) 0.0302(10) Uani 1 1 d . U . . .
C40 C 0.1482(2) 0.3340(3) 0.2912(2) 0.0319(10) Uani 1 1 d . U . . .
C41 C 0.1413(2) 0.4245(3) 0.2394(2) 0.0328(11) Uani 1 1 d . U . . .
H41 H 0.1873 0.4628 0.2454 0.039 Uiso 1 1 calc R U . . .
C42 C 0.0827(2) 0.4979(3) 0.2558(2) 0.0421(12) Uani 1 1 d . U . . .
H42A H 0.0838 0.5596 0.2263 0.063 Uiso 1 1 calc R U . . .
H42B H 0.0903 0.5169 0.3066 0.063 Uiso 1 1 calc R U . . .
H42C H 0.0364 0.4642 0.2451 0.063 Uiso 1 1 calc R U . . .
C43 C 0.1273(3) 0.3868(3) 0.1618(2) 0.0464(13) Uani 1 1 d . U . . .
H43A H 0.1261 0.4456 0.1292 0.070 Uiso 1 1 calc R U . . .
H43B H 0.0816 0.3509 0.1544 0.070 Uiso 1 1 calc R U . . .
H43C H 0.1653 0.3398 0.1521 0.070 Uiso 1 1 calc R U . . .
C44 C 0.0882(3) 0.2728(3) 0.2944(2) 0.0454(12) Uani 1 1 d . U . . .
H44 H 0.0457 0.2882 0.2639 0.055 Uiso 1 1 calc R U . . .
C45 C 0.0891(3) 0.1906(4) 0.3406(3) 0.0542(14) Uani 1 1 d . U . . .
H45 H 0.0481 0.1489 0.3408 0.065 Uiso 1 1 calc R U . . .
C46 C 0.1489(3) 0.1694(3) 0.3856(3) 0.0525(14) Uani 1 1 d . U . . .
H46 H 0.1482 0.1139 0.4183 0.063 Uiso 1 1 calc R U . . .
C47 C 0.2117(3) 0.2265(3) 0.3858(2) 0.0380(11) Uani 1 1 d . U . . .
C48 C 0.2744(3) 0.1954(3) 0.4381(2) 0.0453(13) Uani 1 1 d . U . . .
H48 H 0.3149 0.2421 0.4317 0.054 Uiso 1 1 calc R U . . .
C49A C 0.2978(3) 0.0840(3) 0.4257(3) 0.0725(18) Uani 1 1 d . U . . .
H49A H 0.3391 0.0671 0.4603 0.109 Uiso 1 1 calc R U . . .
H49B H 0.3103 0.0773 0.3770 0.109 Uiso 1 1 calc R U . . .
H49C H 0.2587 0.0371 0.4320 0.109 Uiso 1 1 calc R U . . .
C50 C 0.2572(3) 0.2057(4) 0.5159(2) 0.0573(15) Uani 1 1 d . U . . .
H50A H 0.2400 0.2751 0.5236 0.086 Uiso 1 1 calc R U . . .
H50B H 0.3003 0.1926 0.5491 0.086 Uiso 1 1 calc R U . . .
H50C H 0.2206 0.1557 0.5243 0.086 Uiso 1 1 calc R U . . .
C51 C 0.3143(2) 0.4572(3) 0.5268(3) 0.0383(12) Uani 1 1 d . U . . .
C60_1 C 0.4773(8) 0.2987(9) 0.1046(7) 0.091(3) Uani 0.560(4) 1 d . U P A 1
H60A_1 H 0.4253 0.2972 0.0973 0.136 Uiso 0.560(4) 1 calc R U P A 1
H60B_1 H 0.4951 0.2407 0.1347 0.136 Uiso 0.560(4) 1 calc R U P A 1
H60C_1 H 0.4954 0.2938 0.0581 0.136 Uiso 0.560(4) 1 calc R U P A 1
C61_1 C 0.5008(4) 0.3921(5) 0.1386(4) 0.078(2) Uani 0.560(4) 1 d G U P A 1
C62_1 C 0.5469(4) 0.3847(5) 0.2019(5) 0.079(2) Uani 0.560(4) 1 d G U P A 1
H62_1 H 0.5655 0.3198 0.2178 0.095 Uiso 0.560(4) 1 calc R U P A 1
C63_1 C 0.5659(4) 0.4722(6) 0.2420(4) 0.083(3) Uani 0.560(4) 1 d G U P A 1
H63_1 H 0.5974 0.4671 0.2852 0.100 Uiso 0.560(4) 1 calc R U P A 1
C64_1 C 0.5387(4) 0.5671(5) 0.2188(4) 0.071(2) Uani 0.560(4) 1 d G U P A 1
H64_1 H 0.5517 0.6270 0.2461 0.086 Uiso 0.560(4) 1 calc R U P A 1
C65_1 C 0.4926(4) 0.5746(5) 0.1555(4) 0.073(3) Uani 0.560(4) 1 d G U P A 1
H65_1 H 0.4741 0.6395 0.1396 0.087 Uiso 0.560(4) 1 calc R U P A 1
C66_1 C 0.4737(4) 0.4870(6) 0.1154(3) 0.075(2) Uani 0.560(4) 1 d G U P A 1
H66_1 H 0.4421 0.4921 0.0722 0.090 Uiso 0.560(4) 1 calc R U P A 1
C60_2 C 0.5801(9) 0.4590(12) 0.2421(9) 0.082(3) Uani 0.440(4) 1 d . U P A -1
H60A_2 H 0.5667 0.4323 0.2872 0.124 Uiso 0.440(4) 1 calc R U P A -1
H60B_2 H 0.5761 0.5339 0.2417 0.124 Uiso 0.440(4) 1 calc R U P A -1
H60C_2 H 0.6293 0.4394 0.2377 0.124 Uiso 0.440(4) 1 calc R U P A -1
C61_2 C 0.5361(5) 0.4192(8) 0.1862(4) 0.076(2) Uani 0.440(4) 1 d G U P A -1
C62_2 C 0.5117(5) 0.4910(6) 0.1343(6) 0.078(2) Uani 0.440(4) 1 d G U P A -1
H62_2 H 0.5229 0.5615 0.1417 0.093 Uiso 0.440(4) 1 calc R U P A -1
C63_2 C 0.4710(5) 0.4596(7) 0.0715(5) 0.084(3) Uani 0.440(4) 1 d G U P A -1
H63_2 H 0.4543 0.5087 0.0360 0.101 Uiso 0.440(4) 1 calc R U P A -1
C64_2 C 0.4546(5) 0.3564(8) 0.0606(5) 0.083(3) Uani 0.440(4) 1 d G U P A -1
H64_2 H 0.4268 0.3350 0.0177 0.099 Uiso 0.440(4) 1 calc R U P A -1
C65_2 C 0.4790(6) 0.2846(6) 0.1125(6) 0.090(3) Uani 0.440(4) 1 d G U P A -1
H65_2 H 0.4679 0.2141 0.1051 0.108 Uiso 0.440(4) 1 calc R U P A -1
C66_2 C 0.5198(6) 0.3160(7) 0.1753(5) 0.077(2) Uani 0.440(4) 1 d G U P A -1
H66_2 H 0.5364 0.2669 0.2108 0.092 Uiso 0.440(4) 1 calc R U P A -1
B1 B 0.2369(3) 0.5936(3) 0.4314(2) 0.0288(11) Uani 1 1 d . U . . .
B2 B 0.2746(3) 0.4702(4) 0.4502(3) 0.0302(11) Uani 1 1 d . 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
S1 B1 1.860(5) . ?
S1 B2 1.869(5) . ?
N1 C1 1.313(5) . ?
N1 C9 1.463(6) . ?
N1 C2 1.547(6) . ?
N2 C21 1.148(5) . ?
N3 C31 1.319(5) . ?
N3 C39 1.462(5) . ?
N3 C32 1.543(5) . ?
N4 C51 1.163(5) . ?
C1 C6 1.542(6) . ?
C1 B1 1.575(6) . ?
C2 C5 1.491(7) . ?
C2 C3 1.531(6) . ?
C2 C4 1.540(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.534(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.535(6) . ?
C6 C8 1.542(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.396(6) . ?
C9 C17 1.412(6) . ?
C10 C14 1.400(7) . ?
C10 C11 1.506(7) . ?
C11 C12 1.545(7) . ?
C11 C13 1.563(7) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.367(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.356(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.508(6) . ?
C18 C19 1.525(6) . ?
C18 C20 1.538(6) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 B1 1.557(6) . ?
C31 C36 1.539(6) . ?
C31 B2 1.580(6) . ?
C32 C33 1.511(6) . ?
C32 C35 1.517(6) . ?
C32 C34 1.528(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.537(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.525(6) . ?
C36 C38 1.538(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.402(6) . ?
C39 C47 1.411(5) . ?
C40 C44 1.397(6) . ?
C40 C41 1.524(5) . ?
C41 C42 1.527(6) . ?
C41 C43 1.533(5) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.379(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.357(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.404(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.502(6) . ?
C48 C49A 1.544(6) . ?
C48 C50 1.545(6) . ?
C48 H48 1.0000 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 B2 1.549(7) . ?
C60_1 C64_2 1.160(18) . ?
C60_1 C61_1 1.421(12) . ?
C60_1 C66_2 1.485(18) . ?
C60_1 H60A_1 0.9800 . ?
C60_1 H60B_1 0.9800 . ?
C60_1 H60C_1 0.9800 . ?
C61_1 C61_2 1.106(10) . ?
C61_1 C66_2 1.236(12) . ?
C61_1 C62_2 1.310(10) . ?
C61_1 C62_1 1.3900 . ?
C61_1 C66_1 1.3900 . ?
C61_1 C65_2 1.525(9) . ?
C61_1 C63_2 1.585(12) . ?
C61_1 C64_2 1.679(10) . ?
C62_1 C61_2 0.563(12) . ?
C62_1 C66_2 1.120(13) . ?
C62_1 C60_2 1.338(18) . ?
C62_1 C63_1 1.3900 . ?
C62_1 C62_2 1.943(12) . ?
C62_1 H62_1 0.9500 . ?
C63_1 C61_2 1.323(10) . ?
C63_1 C64_1 1.3900 . ?
C63_1 H63_1 0.9500 . ?
C64_1 C65_1 1.3900 . ?
C64_1 C60_2 1.65(2) . ?
C64_1 C62_2 1.890(10) . ?
C64_1 C61_2 2.023(11) . ?
C64_1 H64_1 0.9500 . ?
C65_1 C62_2 1.230(10) . ?
C65_1 C66_1 1.3900 . ?
C65_1 H65_1 0.9500 . ?
C66_1 C62_2 0.765(12) . ?
C66_1 C63_2 0.896(11) . ?
C66_1 C61_2 1.888(11) . ?
C66_1 C64_2 2.000(11) . ?
C66_1 H66_1 0.9500 . ?
C60_2 C61_2 1.363(16) . ?
C60_2 H60A_2 0.9800 . ?
C60_2 H60B_2 0.9800 . ?
C60_2 H60C_2 0.9800 . ?
C61_2 C62_2 1.3900 . ?
C61_2 C66_2 1.3900 . ?
C62_2 C63_2 1.3900 . ?
C62_2 H62_2 0.9500 . ?
C63_2 C64_2 1.3900 . ?
C63_2 H63_2 0.9500 . ?
C64_2 C65_2 1.3900 . ?
C64_2 H64_2 0.9500 . ?
C65_2 C66_2 1.3900 . ?
C65_2 H65_2 0.9500 . ?
C66_2 H66_2 0.9500 . ?
B1 B2 1.777(6) . ?

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
B1 S1 B2 56.9(2) . . ?
C1 N1 C9 126.1(4) . . ?
C1 N1 C2 112.6(4) . . ?
C9 N1 C2 119.7(3) . . ?
C31 N3 C39 124.8(3) . . ?
C31 N3 C32 114.1(3) . . ?
C39 N3 C32 119.6(3) . . ?
N1 C1 C6 109.2(4) . . ?
N1 C1 B1 125.7(4) . . ?
C6 C1 B1 125.1(4) . . ?
C5 C2 C3 113.6(5) . . ?
C5 C2 C4 113.5(4) . . ?
C3 C2 C4 109.2(4) . . ?
C5 C2 N1 100.5(3) . . ?
C3 C2 N1 110.0(4) . . ?
C4 C2 N1 109.7(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 C6 106.3(4) . . ?
C2 C5 H5A 110.5 . . ?
C6 C5 H5A 110.5 . . ?
C2 C5 H5B 110.5 . . ?
C6 C5 H5B 110.5 . . ?
H5A C5 H5B 108.7 . . ?
C5 C6 C7 110.6(4) . . ?
C5 C6 C1 102.4(4) . . ?
C7 C6 C1 112.2(4) . . ?
C5 C6 C8 111.6(4) . . ?
C7 C6 C8 108.4(4) . . ?
C1 C6 C8 111.7(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C17 121.8(5) . . ?
C10 C9 N1 122.2(5) . . ?
C17 C9 N1 115.8(4) . . ?
C9 C10 C14 116.2(5) . . ?
C9 C10 C11 124.0(5) . . ?
C14 C10 C11 119.8(5) . . ?
C10 C11 C12 110.9(5) . . ?
C10 C11 C13 111.2(4) . . ?
C12 C11 C13 108.4(4) . . ?
C10 C11 H11 108.8 . . ?
C12 C11 H11 108.8 . . ?
C13 C11 H11 108.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C10 122.8(5) . . ?
C15 C14 H14 118.6 . . ?
C10 C14 H14 118.6 . . ?
C16 C15 C14 119.8(6) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 121.5(5) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C9 118.0(4) . . ?
C16 C17 C18 116.8(4) . . ?
C9 C17 C18 125.2(4) . . ?
C17 C18 C19 109.9(4) . . ?
C17 C18 C20 113.6(4) . . ?
C19 C18 C20 108.7(4) . . ?
C17 C18 H18 108.2 . . ?
C19 C18 H18 108.2 . . ?
C20 C18 H18 108.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 B1 176.2(4) . . ?
N3 C31 C36 108.8(3) . . ?
N3 C31 B2 126.1(4) . . ?
C36 C31 B2 125.1(4) . . ?
C33 C32 C35 113.5(4) . . ?
C33 C32 C34 109.4(4) . . ?
C35 C32 C34 111.5(4) . . ?
C33 C32 N3 111.8(3) . . ?
C35 C32 N3 99.1(3) . . ?
C34 C32 N3 111.2(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 C36 106.6(3) . . ?
C32 C35 H35A 110.4 . . ?
C36 C35 H35A 110.4 . . ?
C32 C35 H35B 110.4 . . ?
C36 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
C37 C36 C35 110.1(4) . . ?
C37 C36 C38 108.0(4) . . ?
C35 C36 C38 112.4(4) . . ?
C37 C36 C31 112.0(4) . . ?
C35 C36 C31 102.4(3) . . ?
C38 C36 C31 111.9(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C47 121.9(4) . . ?
C40 C39 N3 121.7(4) . . ?
C47 C39 N3 116.2(4) . . ?
C44 C40 C39 117.5(4) . . ?
C44 C40 C41 117.6(4) . . ?
C39 C40 C41 124.9(4) . . ?
C40 C41 C42 111.3(3) . . ?
C40 C41 C43 110.6(3) . . ?
C42 C41 C43 110.5(4) . . ?
C40 C41 H41 108.1 . . ?
C42 C41 H41 108.1 . . ?
C43 C41 H41 108.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C40 121.6(5) . . ?
C45 C44 H44 119.2 . . ?
C40 C44 H44 119.2 . . ?
C46 C45 C44 119.8(5) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C47 122.4(5) . . ?
C45 C46 H46 118.8 . . ?
C47 C46 H46 118.8 . . ?
C46 C47 C39 116.8(4) . . ?
C46 C47 C48 117.4(4) . . ?
C39 C47 C48 125.8(4) . . ?
C47 C48 C49A 112.0(4) . . ?
C47 C48 C50 110.8(4) . . ?
C49A C48 C50 108.8(4) . . ?
C47 C48 H48 108.4 . . ?
C49A C48 H48 108.4 . . ?
C50 C48 H48 108.4 . . ?
C48 C49A H49A 109.5 . . ?
C48 C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C48 C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N4 C51 B2 177.0(5) . . ?
C64_2 C60_1 C61_1 80.4(10) . . ?
C64_2 C60_1 C66_2 130.7(13) . . ?
C61_1 C60_1 C66_2 50.3(7) . . ?
C64_2 C60_1 H60A_1 68.6 . . ?
C61_1 C60_1 H60A_1 109.5 . . ?
C66_2 C60_1 H60A_1 123.5 . . ?
C64_2 C60_1 H60B_1 169.6 . . ?
C61_1 C60_1 H60B_1 109.5 . . ?
C66_2 C60_1 H60B_1 59.2 . . ?
H60A_1 C60_1 H60B_1 109.5 . . ?
C64_2 C60_1 H60C_1 63.1 . . ?
C61_1 C60_1 H60C_1 109.5 . . ?
C66_2 C60_1 H60C_1 126.8 . . ?
H60A_1 C60_1 H60C_1 109.5 . . ?
H60B_1 C60_1 H60C_1 109.5 . . ?
C61_2 C61_1 C66_2 72.6(7) . . ?
C61_2 C61_1 C62_2 69.6(5) . . ?
C66_2 C61_1 C62_2 142.0(8) . . ?
C61_2 C61_1 C62_1 22.6(6) . . ?
C66_2 C61_1 C62_1 50.0(6) . . ?
C62_2 C61_1 C62_1 92.0(5) . . ?
C61_2 C61_1 C66_1 97.6(6) . . ?
C66_2 C61_1 C66_1 163.9(7) . . ?
C62_2 C61_1 C66_1 32.7(5) . . ?
C62_1 C61_1 C66_1 120.0 . . ?
C61_2 C61_1 C60_1 139.7(11) . . ?
C66_2 C61_1 C60_1 67.5(8) . . ?
C62_2 C61_1 C60_1 149.0(10) . . ?
C62_1 C61_1 C60_1 117.1(8) . . ?
C66_1 C61_1 C60_1 122.5(8) . . ?
C61_2 C61_1 C65_2 131.8(9) . . ?
C66_2 C61_1 C65_2 59.4(4) . . ?
C62_2 C61_1 C65_2 157.3(9) . . ?
C62_1 C61_1 C65_2 109.2(7) . . ?
C66_1 C61_1 C65_2 130.0(7) . . ?
C60_1 C61_1 C65_2 8.3(7) . . ?
C61_2 C61_1 C63_2 125.9(8) . . ?
C66_2 C61_1 C63_2 160.2(7) . . ?
C62_2 C61_1 C63_2 56.4(5) . . ?
C62_1 C61_1 C63_2 147.7(5) . . ?
C66_1 C61_1 C63_2 34.3(5) . . ?
C60_1 C61_1 C63_2 93.2(8) . . ?
C65_2 C61_1 C63_2 101.4(6) . . ?
C61_2 C61_1 C64_2 173.1(10) . . ?
C66_2 C61_1 C64_2 110.5(6) . . ?
C62_2 C61_1 C64_2 106.7(7) . . ?
C62_1 C61_1 C64_2 159.0(6) . . ?
C66_1 C61_1 C64_2 80.8(6) . . ?
C60_1 C61_1 C64_2 43.0(7) . . ?
C65_2 C61_1 C64_2 51.2(3) . . ?
C63_2 C61_1 C64_2 50.3(3) . . ?
C61_2 C62_1 C66_2 106.7(14) . . ?
C61_2 C62_1 C60_2 80.4(13) . . ?
C66_2 C62_1 C60_2 172.0(13) . . ?
C61_2 C62_1 C61_1 49.1(10) . . ?
C66_2 C62_1 C61_1 57.8(6) . . ?
C60_2 C62_1 C61_1 129.5(9) . . ?
C61_2 C62_1 C63_1 71.4(10) . . ?
C66_2 C62_1 C63_1 166.5(9) . . ?
C60_2 C62_1 C63_1 13.3(9) . . ?
C61_1 C62_1 C63_1 120.0 . . ?
C61_2 C62_1 C62_2 9.1(10) . . ?
C66_2 C62_1 C62_2 100.1(7) . . ?
C60_2 C62_1 C62_2 87.3(9) . . ?
C61_1 C62_1 C62_2 42.4(3) . . ?
C63_1 C62_1 C62_2 79.3(3) . . ?
C61_2 C62_1 H62_1 166.7 . . ?
C66_2 C62_1 H62_1 63.9 . . ?
C60_2 C62_1 H62_1 109.7 . . ?
C61_1 C62_1 H62_1 120.0 . . ?
C63_1 C62_1 H62_1 120.0 . . ?
C62_2 C62_1 H62_1 157.6 . . ?
C61_2 C63_1 C64_1 96.4(5) . . ?
C61_2 C63_1 C62_1 23.8(5) . . ?
C64_1 C63_1 C62_1 120.0 . . ?
C61_2 C63_1 H63_1 143.5 . . ?
C64_1 C63_1 H63_1 120.0 . . ?
C62_1 C63_1 H63_1 120.0 . . ?
C65_1 C64_1 C63_1 120.0 . . ?
C65_1 C64_1 C60_2 121.1(6) . . ?
C63_1 C64_1 C60_2 7.2(9) . . ?
C65_1 C64_1 C62_2 40.6(4) . . ?
C63_1 C64_1 C62_2 81.2(4) . . ?
C60_2 C64_1 C62_2 81.1(7) . . ?
C65_1 C64_1 C61_2 79.5(3) . . ?
C63_1 C64_1 C61_2 40.6(3) . . ?
C60_2 C64_1 C61_2 42.1(6) . . ?
C62_2 C64_1 C61_2 41.44(19) . . ?
C65_1 C64_1 H64_1 120.0 . . ?
C63_1 C64_1 H64_1 120.0 . . ?
C60_2 C64_1 H64_1 118.4 . . ?
C62_2 C64_1 H64_1 155.8 . . ?
C61_2 C64_1 H64_1 160.4 . . ?
C62_2 C65_1 C64_1 92.1(6) . . ?
C62_2 C65_1 C66_1 33.2(5) . . ?
C64_1 C65_1 C66_1 120.0 . . ?
C62_2 C65_1 H65_1 143.0 . . ?
C64_1 C65_1 H65_1 120.0 . . ?
C66_1 C65_1 H65_1 120.0 . . ?
C62_2 C66_1 C63_2 113.4(14) . . ?
C62_2 C66_1 C65_1 61.8(7) . . ?
C63_2 C66_1 C65_1 144.0(10) . . ?
C62_2 C66_1 C61_1 67.9(8) . . ?
C63_2 C66_1 C61_1 84.9(8) . . ?
C65_1 C66_1 C61_1 120.0 . . ?
C62_2 C66_1 C61_2 39.9(7) . . ?
C63_2 C66_1 C61_2 115.0(9) . . ?
C65_1 C66_1 C61_2 84.6(3) . . ?
C61_1 C66_1 C61_2 35.5(3) . . ?
C62_2 C66_1 C64_2 113.3(10) . . ?
C63_2 C66_1 C64_2 36.8(5) . . ?
C65_1 C66_1 C64_2 175.1(5) . . ?
C61_1 C66_1 C64_2 55.9(5) . . ?
C61_2 C66_1 C64_2 91.2(5) . . ?
C62_2 C66_1 H66_1 148.1 . . ?
C63_2 C66_1 H66_1 44.0 . . ?
C65_1 C66_1 H66_1 120.0 . . ?
C61_1 C66_1 H66_1 120.0 . . ?
C61_2 C66_1 H66_1 155.4 . . ?
C64_2 C66_1 H66_1 64.1 . . ?
C62_1 C60_2 C61_2 24.1(6) . . ?
C62_1 C60_2 C64_1 107.1(11) . . ?
C61_2 C60_2 C64_1 83.9(10) . . ?
C62_1 C60_2 H60A_2 94.5 . . ?
C61_2 C60_2 H60A_2 109.5 . . ?
C64_1 C60_2 H60A_2 111.7 . . ?
C62_1 C60_2 H60B_2 133.4 . . ?
C61_2 C60_2 H60B_2 109.5 . . ?
C64_1 C60_2 H60B_2 27.1 . . ?
H60A_2 C60_2 H60B_2 109.5 . . ?
C62_1 C60_2 H60C_2 98.6 . . ?
C61_2 C60_2 H60C_2 109.5 . . ?
C64_1 C60_2 H60C_2 128.9 . . ?
H60A_2 C60_2 H60C_2 109.5 . . ?
H60B_2 C60_2 H60C_2 109.5 . . ?
C62_1 C61_2 C61_1 108.3(14) . . ?
C62_1 C61_2 C63_1 84.8(10) . . ?
C61_1 C61_2 C63_1 164.6(12) . . ?
C62_1 C61_2 C60_2 75.5(13) . . ?
C61_1 C61_2 C60_2 175.9(14) . . ?
C63_1 C61_2 C60_2 13.6(9) . . ?
C62_1 C61_2 C62_2 167.2(15) . . ?
C61_1 C61_2 C62_2 62.1(6) . . ?
C63_1 C61_2 C62_2 106.1(8) . . ?
C60_2 C61_2 C62_2 113.9(10) . . ?
C62_1 C61_2 C66_2 50.5(12) . . ?
C61_1 C61_2 C66_2 58.0(6) . . ?
C63_1 C61_2 C66_2 133.4(8) . . ?
C60_2 C61_2 C66_2 125.9(10) . . ?
C62_2 C61_2 C66_2 120.0 . . ?
C62_1 C61_2 C66_1 154.2(14) . . ?
C61_1 C61_2 C66_1 46.9(4) . . ?
C63_1 C61_2 C66_1 118.9(8) . . ?
C60_2 C61_2 C66_1 129.6(10) . . ?
C62_2 C61_2 C66_1 20.6(4) . . ?
C66_2 C61_2 C66_1 104.0(4) . . ?
C62_1 C61_2 C64_1 127.5(12) . . ?
C61_1 C61_2 C64_1 122.6(8) . . ?
C63_1 C61_2 C64_1 43.1(3) . . ?
C60_2 C61_2 C64_1 54.1(9) . . ?
C62_2 C61_2 C64_1 64.2(5) . . ?
C66_2 C61_2 C64_1 164.6(6) . . ?
C66_1 C61_2 C64_1 75.9(4) . . ?
C66_1 C62_2 C65_1 84.9(10) . . ?
C66_1 C62_2 C61_1 79.4(8) . . ?
C65_1 C62_2 C61_1 142.8(11) . . ?
C66_1 C62_2 C63_2 36.3(9) . . ?
C65_1 C62_2 C63_2 112.5(8) . . ?
C61_1 C62_2 C63_2 71.8(5) . . ?
C66_1 C62_2 C61_2 119.5(10) . . ?
C65_1 C62_2 C61_2 117.0(8) . . ?
C61_1 C62_2 C61_2 48.3(5) . . ?
C63_2 C62_2 C61_2 120.0 . . ?
C66_1 C62_2 C64_1 124.5(11) . . ?
C65_1 C62_2 C64_1 47.3(4) . . ?
C61_1 C62_2 C64_1 119.5(8) . . ?
C63_2 C62_2 C64_1 158.9(6) . . ?
C61_2 C62_2 C64_1 74.4(6) . . ?
C66_1 C62_2 C62_1 118.9(11) . . ?
C65_1 C62_2 C62_1 120.7(8) . . ?
C61_1 C62_2 C62_1 45.6(4) . . ?
C63_2 C62_2 C62_1 117.1(4) . . ?
C61_2 C62_2 C62_1 3.7(4) . . ?
C64_1 C62_2 C62_1 77.8(5) . . ?
C66_1 C62_2 H62_2 108.3 . . ?
C65_1 C62_2 H62_2 33.3 . . ?
C61_1 C62_2 H62_2 167.8 . . ?
C63_2 C62_2 H62_2 120.0 . . ?
C61_2 C62_2 H62_2 120.0 . . ?
C64_1 C62_2 H62_2 48.4 . . ?
C62_1 C62_2 H62_2 122.8 . . ?
C66_1 C63_2 C62_2 30.3(8) . . ?
C66_1 C63_2 C64_2 120.5(8) . . ?
C62_2 C63_2 C64_2 120.0 . . ?
C66_1 C63_2 C61_1 60.8(6) . . ?
C62_2 C63_2 C61_1 51.7(3) . . ?
C64_2 C63_2 C61_1 68.3(3) . . ?
C66_1 C63_2 H63_2 110.8 . . ?
C62_2 C63_2 H63_2 120.0 . . ?
C64_2 C63_2 H63_2 120.0 . . ?
C61_1 C63_2 H63_2 171.3 . . ?
C60_1 C64_2 C63_2 117.8(8) . . ?
C60_1 C64_2 C65_2 2.6(10) . . ?
C63_2 C64_2 C65_2 120.0 . . ?
C60_1 C64_2 C61_1 56.6(7) . . ?
C63_2 C64_2 C61_1 61.4(4) . . ?
C65_2 C64_2 C61_1 58.7(4) . . ?
C60_1 C64_2 C66_1 99.1(8) . . ?
C63_2 C64_2 C66_1 22.7(4) . . ?
C65_2 C64_2 C66_1 100.9(3) . . ?
C61_1 C64_2 C66_1 43.3(2) . . ?
C60_1 C64_2 H64_2 122.2 . . ?
C63_2 C64_2 H64_2 120.0 . . ?
C65_2 C64_2 H64_2 120.0 . . ?
C61_1 C64_2 H64_2 177.3 . . ?
C66_1 C64_2 H64_2 137.2 . . ?
C66_2 C65_2 C64_2 120.0 . . ?
C66_2 C65_2 C61_1 49.9(4) . . ?
C64_2 C65_2 C61_1 70.2(4) . . ?
C66_2 C65_2 H65_2 120.0 . . ?
C64_2 C65_2 H65_2 120.0 . . ?
C61_1 C65_2 H65_2 169.5 . . ?
C62_1 C66_2 C61_1 72.1(6) . . ?
C62_1 C66_2 C65_2 142.3(6) . . ?
C61_1 C66_2 C65_2 70.7(4) . . ?
C62_1 C66_2 C61_2 22.8(6) . . ?
C61_1 C66_2 C61_2 49.4(4) . . ?
C65_2 C66_2 C61_2 120.0 . . ?
C62_1 C66_2 C60_1 133.6(10) . . ?
C61_1 C66_2 C60_1 62.2(6) . . ?
C65_2 C66_2 C60_1 8.7(7) . . ?
C61_2 C66_2 C60_1 111.4(6) . . ?
C62_1 C66_2 H66_2 97.5 . . ?
C61_1 C66_2 H66_2 168.8 . . ?
C65_2 C66_2 H66_2 120.0 . . ?
C61_2 C66_2 H66_2 120.0 . . ?
C60_1 C66_2 H66_2 128.6 . . ?
C21 B1 C1 116.1(4) . . ?
C21 B1 B2 113.1(3) . . ?
C1 B1 B2 118.1(4) . . ?
C21 B1 S1 115.2(3) . . ?
C1 B1 S1 121.2(3) . . ?
B2 B1 S1 61.8(2) . . ?
C51 B2 C31 117.0(4) . . ?
C51 B2 B1 114.9(3) . . ?
C31 B2 B1 115.2(3) . . ?
C51 B2 S1 116.3(3) . . ?
C31 B2 S1 120.1(3) . . ?
B1 B2 S1 61.3(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 C6 159.2(4) . . . . ?
C2 N1 C1 C6 -6.5(5) . . . . ?
C9 N1 C1 B1 -21.6(6) . . . . ?
C2 N1 C1 B1 172.7(4) . . . . ?
C1 N1 C2 C5 23.0(5) . . . . ?
C9 N1 C2 C5 -143.7(4) . . . . ?
C1 N1 C2 C3 -97.0(5) . . . . ?
C9 N1 C2 C3 96.2(5) . . . . ?
C1 N1 C2 C4 142.8(4) . . . . ?
C9 N1 C2 C4 -23.9(6) . . . . ?
C3 C2 C5 C6 88.0(5) . . . . ?
C4 C2 C5 C6 -146.4(4) . . . . ?
N1 C2 C5 C6 -29.4(5) . . . . ?
C2 C5 C6 C7 146.4(4) . . . . ?
C2 C5 C6 C1 26.7(5) . . . . ?
C2 C5 C6 C8 -92.9(5) . . . . ?
N1 C1 C6 C5 -12.3(5) . . . . ?
B1 C1 C6 C5 168.4(4) . . . . ?
N1 C1 C6 C7 -130.9(4) . . . . ?
B1 C1 C6 C7 49.8(6) . . . . ?
N1 C1 C6 C8 107.2(4) . . . . ?
B1 C1 C6 C8 -72.1(5) . . . . ?
C1 N1 C9 C10 114.5(5) . . . . ?
C2 N1 C9 C10 -80.7(5) . . . . ?
C1 N1 C9 C17 -70.7(5) . . . . ?
C2 N1 C9 C17 94.1(5) . . . . ?
C17 C9 C10 C14 -0.7(7) . . . . ?
N1 C9 C10 C14 173.8(4) . . . . ?
C17 C9 C10 C11 176.0(4) . . . . ?
N1 C9 C10 C11 -9.5(7) . . . . ?
C9 C10 C11 C12 -120.3(5) . . . . ?
C14 C10 C11 C12 56.2(6) . . . . ?
C9 C10 C11 C13 119.0(6) . . . . ?
C14 C10 C11 C13 -64.5(7) . . . . ?
C9 C10 C14 C15 0.0(8) . . . . ?
C11 C10 C14 C15 -176.8(5) . . . . ?
C10 C14 C15 C16 0.6(8) . . . . ?
C14 C15 C16 C17 -0.6(8) . . . . ?
C15 C16 C17 C9 -0.1(7) . . . . ?
C15 C16 C17 C18 178.8(4) . . . . ?
C10 C9 C17 C16 0.8(7) . . . . ?
N1 C9 C17 C16 -174.0(4) . . . . ?
C10 C9 C17 C18 -178.1(4) . . . . ?
N1 C9 C17 C18 7.1(6) . . . . ?
C16 C17 C18 C19 -66.0(5) . . . . ?
C9 C17 C18 C19 112.9(5) . . . . ?
C16 C17 C18 C20 56.0(6) . . . . ?
C9 C17 C18 C20 -125.1(5) . . . . ?
C39 N3 C31 C36 159.2(3) . . . . ?
C32 N3 C31 C36 -6.3(4) . . . . ?
C39 N3 C31 B2 -22.3(6) . . . . ?
C32 N3 C31 B2 172.3(4) . . . . ?
C31 N3 C32 C33 142.6(4) . . . . ?
C39 N3 C32 C33 -23.7(5) . . . . ?
C31 N3 C32 C35 22.7(4) . . . . ?
C39 N3 C32 C35 -143.6(3) . . . . ?
C31 N3 C32 C34 -94.8(4) . . . . ?
C39 N3 C32 C34 98.9(4) . . . . ?
C33 C32 C35 C36 -147.9(4) . . . . ?
C34 C32 C35 C36 88.0(4) . . . . ?
N3 C32 C35 C36 -29.2(4) . . . . ?
C32 C35 C36 C37 146.3(4) . . . . ?
C32 C35 C36 C38 -93.2(4) . . . . ?
C32 C35 C36 C31 27.0(4) . . . . ?
N3 C31 C36 C37 -130.8(4) . . . . ?
B2 C31 C36 C37 50.6(5) . . . . ?
N3 C31 C36 C35 -12.9(4) . . . . ?
B2 C31 C36 C35 168.6(4) . . . . ?
N3 C31 C36 C38 107.7(4) . . . . ?
B2 C31 C36 C38 -70.8(5) . . . . ?
C31 N3 C39 C40 117.5(4) . . . . ?
C32 N3 C39 C40 -77.7(5) . . . . ?
C31 N3 C39 C47 -67.6(5) . . . . ?
C32 N3 C39 C47 97.1(4) . . . . ?
C47 C39 C40 C44 0.5(6) . . . . ?
N3 C39 C40 C44 175.0(3) . . . . ?
C47 C39 C40 C41 178.1(4) . . . . ?
N3 C39 C40 C41 -7.4(6) . . . . ?
C44 C40 C41 C42 58.1(5) . . . . ?
C39 C40 C41 C42 -119.5(4) . . . . ?
C44 C40 C41 C43 -65.0(5) . . . . ?
C39 C40 C41 C43 117.3(4) . . . . ?
C39 C40 C44 C45 -0.9(6) . . . . ?
C41 C40 C44 C45 -178.7(4) . . . . ?
C40 C44 C45 C46 1.7(7) . . . . ?
C44 C45 C46 C47 -2.1(8) . . . . ?
C45 C46 C47 C39 1.6(7) . . . . ?
C45 C46 C47 C48 -179.9(4) . . . . ?
C40 C39 C47 C46 -0.8(6) . . . . ?
N3 C39 C47 C46 -175.6(4) . . . . ?
C40 C39 C47 C48 -179.2(4) . . . . ?
N3 C39 C47 C48 6.0(6) . . . . ?
C46 C47 C48 C49A 60.1(5) . . . . ?
C39 C47 C48 C49A -121.6(5) . . . . ?
C46 C47 C48 C50 -61.7(5) . . . . ?
C39 C47 C48 C50 116.7(5) . . . . ?
C64_2 C60_1 C61_1 C61_2 -170.4(15) . . . . ?
C66_2 C60_1 C61_1 C61_2 8.6(17) . . . . ?
C64_2 C60_1 C61_1 C66_2 -179.0(17) . . . . ?
C64_2 C60_1 C61_1 C62_2 -14(3) . . . . ?
C66_2 C60_1 C61_1 C62_2 165(2) . . . . ?
C64_2 C60_1 C61_1 C62_1 -171.8(9) . . . . ?
C66_2 C60_1 C61_1 C62_1 7.2(10) . . . . ?
C64_2 C60_1 C61_1 C66_1 15.2(15) . . . . ?
C66_2 C60_1 C61_1 C66_1 -165.8(9) . . . . ?
C64_2 C60_1 C61_1 C65_2 170(8) . . . . ?
C66_2 C60_1 C61_1 C65_2 -11(6) . . . . ?
C64_2 C60_1 C61_1 C63_2 -3.6(11) . . . . ?
C66_2 C60_1 C61_1 C63_2 175.4(10) . . . . ?
C66_2 C60_1 C61_1 C64_2 179.0(17) . . . . ?
C66_2 C61_1 C62_1 C61_2 -174(3) . . . . ?
C62_2 C61_1 C62_1 C61_2 8.6(17) . . . . ?
C66_1 C61_1 C62_1 C61_2 -9(2) . . . . ?
C60_1 C61_1 C62_1 C61_2 178(2) . . . . ?
C65_2 C61_1 C62_1 C61_2 -180(2) . . . . ?
C63_2 C61_1 C62_1 C61_2 20(2) . . . . ?
C64_2 C61_1 C62_1 C61_2 162(3) . . . . ?
C61_2 C61_1 C62_1 C66_2 174(3) . . . . ?
C62_2 C61_1 C62_1 C66_2 -177.6(13) . . . . ?
C66_1 C61_1 C62_1 C66_2 164.5(10) . . . . ?
C60_1 C61_1 C62_1 C66_2 -8.6(13) . . . . ?
C65_2 C61_1 C62_1 C66_2 -5.9(6) . . . . ?
C63_2 C61_1 C62_1 C66_2 -166.3(14) . . . . ?
C64_2 C61_1 C62_1 C66_2 -24.3(16) . . . . ?
C61_2 C61_1 C62_1 C60_2 -2.1(18) . . . . ?
C66_2 C61_1 C62_1 C60_2 -176(2) . . . . ?
C62_2 C61_1 C62_1 C60_2 6.5(15) . . . . ?
C66_1 C61_1 C62_1 C60_2 -11.4(14) . . . . ?
C60_1 C61_1 C62_1 C60_2 175.5(17) . . . . ?
C65_2 C61_1 C62_1 C60_2 178.3(16) . . . . ?
C63_2 C61_1 C62_1 C60_2 17.9(19) . . . . ?
C64_2 C61_1 C62_1 C60_2 159.8(19) . . . . ?
C61_2 C61_1 C62_1 C63_1 9(2) . . . . ?
C66_2 C61_1 C62_1 C63_1 -164.5(10) . . . . ?
C62_2 C61_1 C62_1 C63_1 17.9(5) . . . . ?
C66_1 C61_1 C62_1 C63_1 0.0 . . . . ?
C60_1 C61_1 C62_1 C63_1 -173.1(9) . . . . ?
C65_2 C61_1 C62_1 C63_1 -170.3(7) . . . . ?
C63_2 C61_1 C62_1 C63_1 29.2(10) . . . . ?
C64_2 C61_1 C62_1 C63_1 171.2(17) . . . . ?
C61_2 C61_1 C62_1 C62_2 -8.6(17) . . . . ?
C66_2 C61_1 C62_1 C62_2 177.6(13) . . . . ?
C66_1 C61_1 C62_1 C62_2 -17.9(5) . . . . ?
C60_1 C61_1 C62_1 C62_2 169.0(13) . . . . ?
C65_2 C61_1 C62_1 C62_2 171.8(9) . . . . ?
C63_2 C61_1 C62_1 C62_2 11.4(7) . . . . ?
C64_2 C61_1 C62_1 C62_2 153.3(19) . . . . ?
C66_2 C62_1 C63_1 C61_2 -84(3) . . . . ?
C60_2 C62_1 C63_1 C61_2 131(5) . . . . ?
C61_1 C62_1 C63_1 C61_2 -7.4(16) . . . . ?
C62_2 C62_1 C63_1 C61_2 4.8(14) . . . . ?
C61_2 C62_1 C63_1 C64_1 7.4(16) . . . . ?
C66_2 C62_1 C63_1 C64_1 -77(3) . . . . ?
C60_2 C62_1 C63_1 C64_1 139(5) . . . . ?
C61_1 C62_1 C63_1 C64_1 0.0 . . . . ?
C62_2 C62_1 C63_1 C64_1 12.2(4) . . . . ?
C61_2 C63_1 C64_1 C65_1 3.0(6) . . . . ?
C62_1 C63_1 C64_1 C65_1 0.0 . . . . ?
C61_2 C63_1 C64_1 C60_2 -98(5) . . . . ?
C62_1 C63_1 C64_1 C60_2 -101(5) . . . . ?
C61_2 C63_1 C64_1 C62_2 -9.4(5) . . . . ?
C62_1 C63_1 C64_1 C62_2 -12.4(4) . . . . ?
C62_1 C63_1 C64_1 C61_2 -3.0(6) . . . . ?
C63_1 C64_1 C65_1 C62_2 -19.1(6) . . . . ?
C60_2 C64_1 C65_1 C62_2 -10.8(12) . . . . ?
C61_2 C64_1 C65_1 C62_2 -17.1(4) . . . . ?
C63_1 C64_1 C65_1 C66_1 0.0 . . . . ?
C60_2 C64_1 C65_1 C66_1 8.3(11) . . . . ?
C62_2 C64_1 C65_1 C66_1 19.1(6) . . . . ?
C61_2 C64_1 C65_1 C66_1 2.0(4) . . . . ?
C64_1 C65_1 C66_1 C62_2 -36.6(11) . . . . ?
C62_2 C65_1 C66_1 C63_2 -91.6(18) . . . . ?
C64_1 C65_1 C66_1 C63_2 -128.3(15) . . . . ?
C62_2 C65_1 C66_1 C61_1 36.6(11) . . . . ?
C64_1 C65_1 C66_1 C61_1 0.0 . . . . ?
C62_2 C65_1 C66_1 C61_2 34.5(8) . . . . ?
C64_1 C65_1 C66_1 C61_2 -2.1(5) . . . . ?
C61_2 C61_1 C66_1 C62_2 31.0(7) . . . . ?
C66_2 C61_1 C66_1 C62_2 82(3) . . . . ?
C62_1 C61_1 C66_1 C62_2 34.6(10) . . . . ?
C60_1 C61_1 C66_1 C62_2 -152.7(16) . . . . ?
C65_2 C61_1 C66_1 C62_2 -157.4(14) . . . . ?
C63_2 C61_1 C66_1 C62_2 -117.8(16) . . . . ?
C64_2 C61_1 C66_1 C62_2 -142.2(12) . . . . ?
C61_2 C61_1 C66_1 C63_2 148.8(13) . . . . ?
C66_2 C61_1 C66_1 C63_2 -160(3) . . . . ?
C62_2 C61_1 C66_1 C63_2 117.8(16) . . . . ?
C62_1 C61_1 C66_1 C63_2 152.4(10) . . . . ?
C60_1 C61_1 C66_1 C63_2 -34.9(12) . . . . ?
C65_2 C61_1 C66_1 C63_2 -39.6(10) . . . . ?
C64_2 C61_1 C66_1 C63_2 -24.4(6) . . . . ?
C61_2 C61_1 C66_1 C65_1 -3.6(8) . . . . ?
C66_2 C61_1 C66_1 C65_1 48(3) . . . . ?
C62_2 C61_1 C66_1 C65_1 -34.6(10) . . . . ?
C62_1 C61_1 C66_1 C65_1 0.0 . . . . ?
C60_1 C61_1 C66_1 C65_1 172.7(10) . . . . ?
C65_2 C61_1 C66_1 C65_1 168.1(9) . . . . ?
C63_2 C61_1 C66_1 C65_1 -152.4(10) . . . . ?
C64_2 C61_1 C66_1 C65_1 -176.8(6) . . . . ?
C66_2 C61_1 C66_1 C61_2 51(2) . . . . ?
C62_2 C61_1 C66_1 C61_2 -31.0(7) . . . . ?
C62_1 C61_1 C66_1 C61_2 3.6(8) . . . . ?
C60_1 C61_1 C66_1 C61_2 176.3(14) . . . . ?
C65_2 C61_1 C66_1 C61_2 171.6(14) . . . . ?
C63_2 C61_1 C66_1 C61_2 -148.8(13) . . . . ?
C64_2 C61_1 C66_1 C61_2 -173.2(10) . . . . ?
C61_2 C61_1 C66_1 C64_2 173.2(10) . . . . ?
C66_2 C61_1 C66_1 C64_2 -136(3) . . . . ?
C62_2 C61_1 C66_1 C64_2 142.2(12) . . . . ?
C62_1 C61_1 C66_1 C64_2 176.8(6) . . . . ?
C60_1 C61_1 C66_1 C64_2 -10.5(10) . . . . ?
C65_2 C61_1 C66_1 C64_2 -15.1(5) . . . . ?
C63_2 C61_1 C66_1 C64_2 24.4(6) . . . . ?
C61_1 C62_1 C60_2 C61_2 1.6(14) . . . . ?
C63_1 C62_1 C60_2 C61_2 -46(5) . . . . ?
C62_2 C62_1 C60_2 C61_2 6.0(12) . . . . ?
C61_2 C62_1 C60_2 C64_1 16(2) . . . . ?
C61_1 C62_1 C60_2 C64_1 18(2) . . . . ?
C63_1 C62_1 C60_2 C64_1 -30(3) . . . . ?
C62_2 C62_1 C60_2 C64_1 21.9(14) . . . . ?
C65_1 C64_1 C60_2 C62_1 -16(2) . . . . ?
C63_1 C64_1 C60_2 C62_1 68(5) . . . . ?
C62_2 C64_1 C60_2 C62_1 -22.9(14) . . . . ?
C61_2 C64_1 C60_2 C62_1 -6.5(9) . . . . ?
C65_1 C64_1 C60_2 C61_2 -9.3(14) . . . . ?
C63_1 C64_1 C60_2 C61_2 74(5) . . . . ?
C62_2 C64_1 C60_2 C61_2 -16.4(7) . . . . ?
C66_2 C62_1 C61_2 C61_1 -6(3) . . . . ?
C60_2 C62_1 C61_2 C61_1 178.3(14) . . . . ?
C63_1 C62_1 C61_2 C61_1 -171.5(18) . . . . ?
C62_2 C62_1 C61_2 C61_1 40(6) . . . . ?
C66_2 C62_1 C61_2 C63_1 166.0(9) . . . . ?
C60_2 C62_1 C61_2 C63_1 -10.1(13) . . . . ?
C61_1 C62_1 C61_2 C63_1 171.5(18) . . . . ?
C62_2 C62_1 C61_2 C63_1 -149(8) . . . . ?
C66_2 C62_1 C61_2 C60_2 176.1(19) . . . . ?
C61_1 C62_1 C61_2 C60_2 -178.3(14) . . . . ?
C63_1 C62_1 C61_2 C60_2 10.1(13) . . . . ?
C62_2 C62_1 C61_2 C60_2 -139(7) . . . . ?
C66_2 C62_1 C61_2 C62_2 -45(8) . . . . ?
C60_2 C62_1 C61_2 C62_2 139(7) . . . . ?
C61_1 C62_1 C61_2 C62_2 -40(6) . . . . ?
C63_1 C62_1 C61_2 C62_2 149(8) . . . . ?
C60_2 C62_1 C61_2 C66_2 -176.1(19) . . . . ?
C61_1 C62_1 C61_2 C66_2 6(3) . . . . ?
C63_1 C62_1 C61_2 C66_2 -166.0(9) . . . . ?
C62_2 C62_1 C61_2 C66_2 45(8) . . . . ?
C66_2 C62_1 C61_2 C66_1 8(5) . . . . ?
C60_2 C62_1 C61_2 C66_1 -168(4) . . . . ?
C61_1 C62_1 C61_2 C66_1 14(3) . . . . ?
C63_1 C62_1 C61_2 C66_1 -158(5) . . . . ?
C62_2 C62_1 C61_2 C66_1 53(5) . . . . ?
C66_2 C62_1 C61_2 C64_1 160.5(8) . . . . ?
C60_2 C62_1 C61_2 C64_1 -16(2) . . . . ?
C61_1 C62_1 C61_2 C64_1 166(3) . . . . ?
C63_1 C62_1 C61_2 C64_1 -5.5(12) . . . . ?
C62_2 C62_1 C61_2 C64_1 -154(9) . . . . ?
C66_2 C61_1 C61_2 C62_1 5(2) . . . . ?
C62_2 C61_1 C61_2 C62_1 -170.8(18) . . . . ?
C66_1 C61_1 C61_2 C62_1 171.9(17) . . . . ?
C60_1 C61_1 C61_2 C62_1 -3(3) . . . . ?
C65_2 C61_1 C61_2 C62_1 1(3) . . . . ?
C63_2 C61_1 C61_2 C62_1 -167.0(14) . . . . ?
C66_2 C61_1 C61_2 C63_1 -142(5) . . . . ?
C62_2 C61_1 C61_2 C63_1 43(5) . . . . ?
C62_1 C61_1 C61_2 C63_1 -147(7) . . . . ?
C66_1 C61_1 C61_2 C63_1 25(5) . . . . ?
C60_1 C61_1 C61_2 C63_1 -150(4) . . . . ?
C65_2 C61_1 C61_2 C63_1 -146(4) . . . . ?
C63_2 C61_1 C61_2 C63_1 46(6) . . . . ?
C66_2 C61_1 C61_2 C62_2 175.8(7) . . . . ?
C62_1 C61_1 C61_2 C62_2 170.8(18) . . . . ?
C66_1 C61_1 C61_2 C62_2 -17.3(4) . . . . ?
C60_1 C61_1 C61_2 C62_2 168(2) . . . . ?
C65_2 C61_1 C61_2 C62_2 171.3(14) . . . . ?
C63_2 C61_1 C61_2 C62_2 3.8(6) . . . . ?
C62_2 C61_1 C61_2 C66_2 -175.8(7) . . . . ?
C62_1 C61_1 C61_2 C66_2 -5(2) . . . . ?
C66_1 C61_1 C61_2 C66_2 166.9(7) . . . . ?
C60_1 C61_1 C61_2 C66_2 -8.3(16) . . . . ?
C65_2 C61_1 C61_2 C66_2 -4.5(7) . . . . ?
C63_2 C61_1 C61_2 C66_2 -172.0(13) . . . . ?
C66_2 C61_1 C61_2 C66_1 -166.9(7) . . . . ?
C62_2 C61_1 C61_2 C66_1 17.3(4) . . . . ?
C62_1 C61_1 C61_2 C66_1 -171.9(17) . . . . ?
C60_1 C61_1 C61_2 C66_1 -175.2(19) . . . . ?
C65_2 C61_1 C61_2 C66_1 -171.4(14) . . . . ?
C63_2 C61_1 C61_2 C66_1 21.1(8) . . . . ?
C66_2 C61_1 C61_2 C64_1 -161.8(8) . . . . ?
C62_2 C61_1 C61_2 C64_1 22.3(12) . . . . ?
C62_1 C61_1 C61_2 C64_1 -167(3) . . . . ?
C66_1 C61_1 C61_2 C64_1 5.1(11) . . . . ?
C60_1 C61_1 C61_2 C64_1 -170.1(13) . . . . ?
C65_2 C61_1 C61_2 C64_1 -166.3(8) . . . . ?
C63_2 C61_1 C61_2 C64_1 26.2(17) . . . . ?
C64_1 C63_1 C61_2 C62_1 -173.6(14) . . . . ?
C64_1 C63_1 C61_2 C61_1 -25(5) . . . . ?
C62_1 C63_1 C61_2 C61_1 148(7) . . . . ?
C64_1 C63_1 C61_2 C60_2 140(5) . . . . ?
C62_1 C63_1 C61_2 C60_2 -46(5) . . . . ?
C64_1 C63_1 C61_2 C62_2 13.3(7) . . . . ?
C62_1 C63_1 C61_2 C62_2 -173.1(19) . . . . ?
C64_1 C63_1 C61_2 C66_2 -158.7(8) . . . . ?
C62_1 C63_1 C61_2 C66_2 14.9(11) . . . . ?
C64_1 C63_1 C61_2 C66_1 -4.3(9) . . . . ?
C62_1 C63_1 C61_2 C66_1 169(2) . . . . ?
C62_1 C63_1 C61_2 C64_1 173.6(14) . . . . ?
C64_1 C60_2 C61_2 C62_1 -165(2) . . . . ?
C62_1 C60_2 C61_2 C63_1 132(5) . . . . ?
C64_1 C60_2 C61_2 C63_1 -33(4) . . . . ?
C62_1 C60_2 C61_2 C62_2 -170.8(19) . . . . ?
C64_1 C60_2 C61_2 C62_2 24.5(11) . . . . ?
C62_1 C60_2 C61_2 C66_2 3.7(18) . . . . ?
C64_1 C60_2 C61_2 C66_2 -161.0(8) . . . . ?
C62_1 C60_2 C61_2 C66_1 173(2) . . . . ?
C64_1 C60_2 C61_2 C66_1 8.6(15) . . . . ?
C62_1 C60_2 C61_2 C64_1 165(2) . . . . ?
C62_2 C66_1 C61_2 C62_1 -150(4) . . . . ?
C63_2 C66_1 C61_2 C62_1 -53(5) . . . . ?
C65_1 C66_1 C61_2 C62_1 159(4) . . . . ?
C61_1 C66_1 C61_2 C62_1 -18(4) . . . . ?
C64_2 C66_1 C61_2 C62_1 -23(4) . . . . ?
C62_2 C66_1 C61_2 C61_1 -131.9(10) . . . . ?
C63_2 C66_1 C61_2 C61_1 -34.7(14) . . . . ?
C65_1 C66_1 C61_2 C61_1 176.9(7) . . . . ?
C64_2 C66_1 C61_2 C61_1 -5.6(8) . . . . ?
C62_2 C66_1 C61_2 C63_1 55.6(17) . . . . ?
C63_2 C66_1 C61_2 C63_1 152.8(13) . . . . ?
C65_1 C66_1 C61_2 C63_1 4.3(9) . . . . ?
C61_1 C66_1 C61_2 C63_1 -172.5(16) . . . . ?
C64_2 C66_1 C61_2 C63_1 -178.1(11) . . . . ?
C62_2 C66_1 C61_2 C60_2 45.4(19) . . . . ?
C63_2 C66_1 C61_2 C60_2 142.6(13) . . . . ?
C65_1 C66_1 C61_2 C60_2 -5.9(13) . . . . ?
C61_1 C66_1 C61_2 C60_2 177.3(17) . . . . ?
C64_2 C66_1 C61_2 C60_2 171.7(12) . . . . ?
C63_2 C66_1 C61_2 C62_2 97.2(16) . . . . ?
C65_1 C66_1 C61_2 C62_2 -51.2(11) . . . . ?
C61_1 C66_1 C61_2 C62_2 131.9(10) . . . . ?
C64_2 C66_1 C61_2 C62_2 126.3(12) . . . . ?
C62_2 C66_1 C61_2 C66_2 -143.3(8) . . . . ?
C63_2 C66_1 C61_2 C66_2 -46.1(12) . . . . ?
C65_1 C66_1 C61_2 C66_2 165.5(5) . . . . ?
C61_1 C66_1 C61_2 C66_2 -11.4(7) . . . . ?
C64_2 C66_1 C61_2 C66_2 -17.0(5) . . . . ?
C62_2 C66_1 C61_2 C64_1 52.5(12) . . . . ?
C63_2 C66_1 C61_2 C64_1 149.7(11) . . . . ?
C65_1 C66_1 C61_2 C64_1 1.3(3) . . . . ?
C61_1 C66_1 C61_2 C64_1 -175.6(10) . . . . ?
C64_2 C66_1 C61_2 C64_1 178.8(6) . . . . ?
C63_2 C66_1 C62_2 C65_1 140.2(10) . . . . ?
C61_1 C66_1 C62_2 C65_1 -146.1(9) . . . . ?
C61_2 C66_1 C62_2 C65_1 -118.3(11) . . . . ?
C64_2 C66_1 C62_2 C65_1 -179.6(5) . . . . ?
C63_2 C66_1 C62_2 C61_1 -73.7(14) . . . . ?
C65_1 C66_1 C62_2 C61_1 146.1(9) . . . . ?
C61_2 C66_1 C62_2 C61_1 27.8(6) . . . . ?
C64_2 C66_1 C62_2 C61_1 -33.5(11) . . . . ?
C65_1 C66_1 C62_2 C63_2 -140.2(10) . . . . ?
C61_1 C66_1 C62_2 C63_2 73.7(14) . . . . ?
C61_2 C66_1 C62_2 C63_2 101.6(14) . . . . ?
C64_2 C66_1 C62_2 C63_2 40.2(7) . . . . ?
C63_2 C66_1 C62_2 C61_2 -101.6(14) . . . . ?
C65_1 C66_1 C62_2 C61_2 118.3(11) . . . . ?
C61_1 C66_1 C62_2 C61_2 -27.8(6) . . . . ?
C64_2 C66_1 C62_2 C61_2 -61.4(12) . . . . ?
C63_2 C66_1 C62_2 C64_1 167.6(8) . . . . ?
C65_1 C66_1 C62_2 C64_1 27.5(6) . . . . ?
C61_1 C66_1 C62_2 C64_1 -118.6(13) . . . . ?
C61_2 C66_1 C62_2 C64_1 -90.8(14) . . . . ?
C64_2 C66_1 C62_2 C64_1 -152.2(7) . . . . ?
C63_2 C66_1 C62_2 C62_1 -97.4(15) . . . . ?
C65_1 C66_1 C62_2 C62_1 122.4(12) . . . . ?
C61_1 C66_1 C62_2 C62_1 -23.7(5) . . . . ?
C61_2 C66_1 C62_2 C62_1 4.2(5) . . . . ?
C64_2 C66_1 C62_2 C62_1 -57.2(13) . . . . ?
C64_1 C65_1 C62_2 C66_1 148.9(9) . . . . ?
C64_1 C65_1 C62_2 C61_1 83.8(16) . . . . ?
C66_1 C65_1 C62_2 C61_1 -65.0(14) . . . . ?
C64_1 C65_1 C62_2 C63_2 173.1(6) . . . . ?
C66_1 C65_1 C62_2 C63_2 24.2(7) . . . . ?
C64_1 C65_1 C62_2 C61_2 28.2(7) . . . . ?
C66_1 C65_1 C62_2 C61_2 -120.6(12) . . . . ?
C66_1 C65_1 C62_2 C64_1 -148.9(9) . . . . ?
C64_1 C65_1 C62_2 C62_1 28.1(8) . . . . ?
C66_1 C65_1 C62_2 C62_1 -120.7(15) . . . . ?
C61_2 C61_1 C62_2 C66_1 -147.0(8) . . . . ?
C66_2 C61_1 C62_2 C66_1 -153.5(13) . . . . ?
C62_1 C61_1 C62_2 C66_1 -150.5(8) . . . . ?
C60_1 C61_1 C62_2 C66_1 49(3) . . . . ?
C65_2 C61_1 C62_2 C66_1 50(3) . . . . ?
C63_2 C61_1 C62_2 C66_1 36.7(10) . . . . ?
C64_2 C61_1 C62_2 C66_1 39.1(12) . . . . ?
C61_2 C61_1 C62_2 C65_1 -80.3(17) . . . . ?
C66_2 C61_1 C62_2 C65_1 -87(2) . . . . ?
C62_1 C61_1 C62_2 C65_1 -83.8(16) . . . . ?
C66_1 C61_1 C62_2 C65_1 66.7(15) . . . . ?
C60_1 C61_1 C62_2 C65_1 115(2) . . . . ?
C65_2 C61_1 C62_2 C65_1 117(2) . . . . ?
C63_2 C61_1 C62_2 C65_1 103.5(16) . . . . ?
C64_2 C61_1 C62_2 C65_1 105.9(16) . . . . ?
C61_2 C61_1 C62_2 C63_2 176.3(6) . . . . ?
C66_2 C61_1 C62_2 C63_2 169.8(16) . . . . ?
C62_1 C61_1 C62_2 C63_2 172.7(5) . . . . ?
C66_1 C61_1 C62_2 C63_2 -36.7(10) . . . . ?
C60_1 C61_1 C62_2 C63_2 12(2) . . . . ?
C65_2 C61_1 C62_2 C63_2 13(2) . . . . ?
C64_2 C61_1 C62_2 C63_2 2.4(4) . . . . ?
C66_2 C61_1 C62_2 C61_2 -6.5(10) . . . . ?
C62_1 C61_1 C62_2 C61_2 -3.5(7) . . . . ?
C66_1 C61_1 C62_2 C61_2 147.0(8) . . . . ?
C60_1 C61_1 C62_2 C61_2 -164(2) . . . . ?
C65_2 C61_1 C62_2 C61_2 -163(3) . . . . ?
C63_2 C61_1 C62_2 C61_2 -176.3(6) . . . . ?
C64_2 C61_1 C62_2 C61_2 -173.9(10) . . . . ?
C61_2 C61_1 C62_2 C64_1 -23.2(12) . . . . ?
C66_2 C61_1 C62_2 C64_1 -30(2) . . . . ?
C62_1 C61_1 C62_2 C64_1 -26.7(8) . . . . ?
C66_1 C61_1 C62_2 C64_1 123.8(14) . . . . ?
C60_1 C61_1 C62_2 C64_1 172.6(17) . . . . ?
C65_2 C61_1 C62_2 C64_1 173.8(19) . . . . ?
C63_2 C61_1 C62_2 C64_1 160.5(8) . . . . ?
C64_2 C61_1 C62_2 C64_1 162.9(7) . . . . ?
C61_2 C61_1 C62_2 C62_1 3.5(7) . . . . ?
C66_2 C61_1 C62_2 C62_1 -2.9(16) . . . . ?
C66_1 C61_1 C62_2 C62_1 150.5(8) . . . . ?
C60_1 C61_1 C62_2 C62_1 -161(2) . . . . ?
C65_2 C61_1 C62_2 C62_1 -159(2) . . . . ?
C63_2 C61_1 C62_2 C62_1 -172.7(5) . . . . ?
C64_2 C61_1 C62_2 C62_1 -170.3(7) . . . . ?
C62_1 C61_2 C62_2 C66_1 81(7) . . . . ?
C61_1 C61_2 C62_2 C66_1 37.9(8) . . . . ?
C63_1 C61_2 C62_2 C66_1 -131.2(14) . . . . ?
C60_2 C61_2 C62_2 C66_1 -143.1(15) . . . . ?
C66_2 C61_2 C62_2 C66_1 42.0(10) . . . . ?
C64_1 C61_2 C62_2 C66_1 -121.2(13) . . . . ?
C62_1 C61_2 C62_2 C65_1 -179(100) . . . . ?
C61_1 C61_2 C62_2 C65_1 138.0(13) . . . . ?
C63_1 C61_2 C62_2 C65_1 -31.2(9) . . . . ?
C60_2 C61_2 C62_2 C65_1 -43.1(11) . . . . ?
C66_2 C61_2 C62_2 C65_1 142.1(9) . . . . ?
C66_1 C61_2 C62_2 C65_1 100.1(15) . . . . ?
C64_1 C61_2 C62_2 C65_1 -21.1(5) . . . . ?
C62_1 C61_2 C62_2 C61_1 43(7) . . . . ?
C63_1 C61_2 C62_2 C61_1 -169.2(14) . . . . ?
C60_2 C61_2 C62_2 C61_1 178.9(14) . . . . ?
C66_2 C61_2 C62_2 C61_1 4.1(7) . . . . ?
C66_1 C61_2 C62_2 C61_1 -37.9(8) . . . . ?
C64_1 C61_2 C62_2 C61_1 -159.2(11) . . . . ?
C62_1 C61_2 C62_2 C63_2 39(7) . . . . ?
C61_1 C61_2 C62_2 C63_2 -4.1(7) . . . . ?
C63_1 C61_2 C62_2 C63_2 -173.3(10) . . . . ?
C60_2 C61_2 C62_2 C63_2 174.8(10) . . . . ?
C66_2 C61_2 C62_2 C63_2 0.0 . . . . ?
C66_1 C61_2 C62_2 C63_2 -42.0(10) . . . . ?
C64_1 C61_2 C62_2 C63_2 -163.3(7) . . . . ?
C62_1 C61_2 C62_2 C64_1 -158(8) . . . . ?
C61_1 C61_2 C62_2 C64_1 159.2(11) . . . . ?
C63_1 C61_2 C62_2 C64_1 -10.0(5) . . . . ?
C60_2 C61_2 C62_2 C64_1 -21.9(10) . . . . ?
C66_2 C61_2 C62_2 C64_1 163.3(7) . . . . ?
C66_1 C61_2 C62_2 C64_1 121.2(13) . . . . ?
C61_1 C61_2 C62_2 C62_1 -43(7) . . . . ?
C63_1 C61_2 C62_2 C62_1 147(8) . . . . ?
C60_2 C61_2 C62_2 C62_1 136(8) . . . . ?
C66_2 C61_2 C62_2 C62_1 -39(7) . . . . ?
C66_1 C61_2 C62_2 C62_1 -81(7) . . . . ?
C64_1 C61_2 C62_2 C62_1 158(8) . . . . ?
C65_1 C64_1 C62_2 C66_1 -38.7(10) . . . . ?
C63_1 C64_1 C62_2 C66_1 124.6(14) . . . . ?
C60_2 C64_1 C62_2 C66_1 132.0(16) . . . . ?
C61_2 C64_1 C62_2 C66_1 115.4(14) . . . . ?
C63_1 C64_1 C62_2 C65_1 163.3(5) . . . . ?
C60_2 C64_1 C62_2 C65_1 170.7(10) . . . . ?
C61_2 C64_1 C62_2 C65_1 154.1(6) . . . . ?
C65_1 C64_1 C62_2 C61_1 -136.3(12) . . . . ?
C63_1 C64_1 C62_2 C61_1 27.0(8) . . . . ?
C60_2 C64_1 C62_2 C61_1 34.4(12) . . . . ?
C61_2 C64_1 C62_2 C61_1 17.8(9) . . . . ?
C65_1 C64_1 C62_2 C63_2 -18.1(14) . . . . ?
C63_1 C64_1 C62_2 C63_2 145.3(17) . . . . ?
C60_2 C64_1 C62_2 C63_2 152.6(16) . . . . ?
C61_2 C64_1 C62_2 C63_2 136.0(15) . . . . ?
C65_1 C64_1 C62_2 C61_2 -154.1(6) . . . . ?
C63_1 C64_1 C62_2 C61_2 9.3(5) . . . . ?
C60_2 C64_1 C62_2 C61_2 16.6(8) . . . . ?
C65_1 C64_1 C62_2 C62_1 -155.5(7) . . . . ?
C63_1 C64_1 C62_2 C62_1 7.8(2) . . . . ?
C60_2 C64_1 C62_2 C62_1 15.2(10) . . . . ?
C61_2 C64_1 C62_2 C62_1 -1.4(5) . . . . ?
C65_1 C66_1 C63_2 C62_2 73.7(15) . . . . ?
C61_1 C66_1 C63_2 C62_2 -63.2(13) . . . . ?
C61_2 C66_1 C63_2 C62_2 -43.8(8) . . . . ?
C64_2 C66_1 C63_2 C62_2 -98.2(15) . . . . ?
C62_2 C66_1 C63_2 C64_2 98.2(15) . . . . ?
C65_1 C66_1 C63_2 C64_2 171.9(8) . . . . ?
C61_1 C66_1 C63_2 C64_2 34.9(7) . . . . ?
C61_2 C66_1 C63_2 C64_2 54.3(12) . . . . ?
C62_2 C66_1 C63_2 C61_1 63.2(13) . . . . ?
C65_1 C66_1 C63_2 C61_1 136.9(11) . . . . ?
C61_2 C66_1 C63_2 C61_1 19.4(8) . . . . ?
C64_2 C66_1 C63_2 C61_1 -34.9(7) . . . . ?
C65_1 C62_2 C63_2 C66_1 -43.7(12) . . . . ?
C61_1 C62_2 C63_2 C66_1 96.8(17) . . . . ?
C61_2 C62_2 C63_2 C66_1 100.0(16) . . . . ?
C64_1 C62_2 C63_2 C66_1 -29.4(18) . . . . ?
C62_1 C62_2 C63_2 C66_1 102.6(17) . . . . ?
C66_1 C62_2 C63_2 C64_2 -100.0(16) . . . . ?
C65_1 C62_2 C63_2 C64_2 -143.7(9) . . . . ?
C61_1 C62_2 C63_2 C64_2 -3.2(5) . . . . ?
C61_2 C62_2 C63_2 C64_2 0.0 . . . . ?
C64_1 C62_2 C63_2 C64_2 -129.4(18) . . . . ?
C62_1 C62_2 C63_2 C64_2 2.6(6) . . . . ?
C66_1 C62_2 C63_2 C61_1 -96.8(17) . . . . ?
C65_1 C62_2 C63_2 C61_1 -140.5(12) . . . . ?
C61_2 C62_2 C63_2 C61_1 3.2(5) . . . . ?
C64_1 C62_2 C63_2 C61_1 -126.2(19) . . . . ?
C62_1 C62_2 C63_2 C61_1 5.8(4) . . . . ?
C61_2 C61_1 C63_2 C66_1 -39.4(15) . . . . ?
C66_2 C61_1 C63_2 C66_1 164(2) . . . . ?
C62_2 C61_1 C63_2 C66_1 -35.0(10) . . . . ?
C62_1 C61_1 C63_2 C66_1 -48.7(15) . . . . ?
C60_1 C61_1 C63_2 C66_1 151.1(10) . . . . ?
C65_2 C61_1 C63_2 C66_1 150.1(8) . . . . ?
C64_2 C61_1 C63_2 C66_1 147.9(8) . . . . ?
C61_2 C61_1 C63_2 C62_2 -4.3(7) . . . . ?
C66_2 C61_1 C63_2 C62_2 -161(3) . . . . ?
C62_1 C61_1 C63_2 C62_2 -13.7(8) . . . . ?
C66_1 C61_1 C63_2 C62_2 35.0(10) . . . . ?
C60_1 C61_1 C63_2 C62_2 -173.8(11) . . . . ?
C65_2 C61_1 C63_2 C62_2 -174.8(8) . . . . ?
C64_2 C61_1 C63_2 C62_2 -177.0(5) . . . . ?
C61_2 C61_1 C63_2 C64_2 172.7(12) . . . . ?
C66_2 C61_1 C63_2 C64_2 16(3) . . . . ?
C62_2 C61_1 C63_2 C64_2 177.0(5) . . . . ?
C62_1 C61_1 C63_2 C64_2 163.3(11) . . . . ?
C66_1 C61_1 C63_2 C64_2 -147.9(8) . . . . ?
C60_1 C61_1 C63_2 C64_2 3.2(10) . . . . ?
C65_2 C61_1 C63_2 C64_2 2.2(4) . . . . ?
C61_1 C60_1 C64_2 C63_2 4.6(14) . . . . ?
C66_2 C60_1 C64_2 C63_2 4(3) . . . . ?
C61_1 C60_1 C64_2 C65_2 -142(25) . . . . ?
C66_2 C60_1 C64_2 C65_2 -143(26) . . . . ?
C66_2 C60_1 C64_2 C61_1 -1.0(17) . . . . ?
C61_1 C60_1 C64_2 C66_1 -9.0(9) . . . . ?
C66_2 C60_1 C64_2 C66_1 -10(2) . . . . ?
C66_1 C63_2 C64_2 C60_1 -36.9(17) . . . . ?
C62_2 C63_2 C64_2 C60_1 -1.7(14) . . . . ?
C61_1 C63_2 C64_2 C60_1 -4.4(13) . . . . ?
C66_1 C63_2 C64_2 C65_2 -35.3(9) . . . . ?
C62_2 C63_2 C64_2 C65_2 0.0 . . . . ?
C61_1 C63_2 C64_2 C65_2 -2.7(4) . . . . ?
C66_1 C63_2 C64_2 C61_1 -32.5(7) . . . . ?
C62_2 C63_2 C64_2 C61_1 2.7(4) . . . . ?
C62_2 C63_2 C64_2 C66_1 35.3(9) . . . . ?
C61_1 C63_2 C64_2 C66_1 32.5(7) . . . . ?
C66_2 C61_1 C64_2 C60_1 1.0(16) . . . . ?
C62_2 C61_1 C64_2 C60_1 172.7(15) . . . . ?
C62_1 C61_1 C64_2 C60_1 21(2) . . . . ?
C66_1 C61_1 C64_2 C60_1 -167.0(13) . . . . ?
C65_2 C61_1 C64_2 C60_1 -1.9(15) . . . . ?
C63_2 C61_1 C64_2 C60_1 175.3(14) . . . . ?
C66_2 C61_1 C64_2 C63_2 -174.4(9) . . . . ?
C62_2 C61_1 C64_2 C63_2 -2.6(4) . . . . ?
C62_1 C61_1 C64_2 C63_2 -154.7(17) . . . . ?
C66_1 C61_1 C64_2 C63_2 17.6(5) . . . . ?
C60_1 C61_1 C64_2 C63_2 -175.3(14) . . . . ?
C65_2 C61_1 C64_2 C63_2 -177.3(4) . . . . ?
C66_2 C61_1 C64_2 C65_2 2.9(5) . . . . ?
C62_2 C61_1 C64_2 C65_2 174.6(9) . . . . ?
C62_1 C61_1 C64_2 C65_2 22.6(15) . . . . ?
C66_1 C61_1 C64_2 C65_2 -165.1(5) . . . . ?
C60_1 C61_1 C64_2 C65_2 1.9(15) . . . . ?
C63_2 C61_1 C64_2 C65_2 177.3(4) . . . . ?
C66_2 C61_1 C64_2 C66_1 168.0(9) . . . . ?
C62_2 C61_1 C64_2 C66_1 -20.2(7) . . . . ?
C62_1 C61_1 C64_2 C66_1 -172.3(15) . . . . ?
C60_1 C61_1 C64_2 C66_1 167.0(13) . . . . ?
C65_2 C61_1 C64_2 C66_1 165.1(5) . . . . ?
C63_2 C61_1 C64_2 C66_1 -17.6(5) . . . . ?
C60_1 C64_2 C65_2 C66_2 34(24) . . . . ?
C63_2 C64_2 C65_2 C66_2 0.0 . . . . ?
C61_1 C64_2 C65_2 C66_2 -2.8(5) . . . . ?
C66_1 C64_2 C65_2 C66_2 -13.1(4) . . . . ?
C60_1 C64_2 C65_2 C61_1 37(24) . . . . ?
C63_2 C64_2 C65_2 C61_1 2.8(5) . . . . ?
C66_1 C64_2 C65_2 C61_1 -10.3(4) . . . . ?
C61_2 C61_1 C65_2 C66_2 5.0(8) . . . . ?
C62_2 C61_1 C65_2 C66_2 163(3) . . . . ?
C62_1 C61_1 C65_2 C66_2 5.2(6) . . . . ?
C66_1 C61_1 C65_2 C66_2 -163.8(11) . . . . ?
C60_1 C61_1 C65_2 C66_2 168(7) . . . . ?
C63_2 C61_1 C65_2 C66_2 174.7(9) . . . . ?
C64_2 C61_1 C65_2 C66_2 176.8(5) . . . . ?
C61_2 C61_1 C65_2 C64_2 -171.8(13) . . . . ?
C66_2 C61_1 C65_2 C64_2 -176.8(5) . . . . ?
C62_2 C61_1 C65_2 C64_2 -13(2) . . . . ?
C62_1 C61_1 C65_2 C64_2 -171.6(5) . . . . ?
C66_1 C61_1 C65_2 C64_2 19.3(7) . . . . ?
C60_1 C61_1 C65_2 C64_2 -9(7) . . . . ?
C63_2 C61_1 C65_2 C64_2 -2.2(4) . . . . ?
C61_2 C62_1 C66_2 C61_1 5(2) . . . . ?
C63_1 C62_1 C66_2 C61_1 85(3) . . . . ?
C62_2 C62_1 C66_2 C61_1 -1.6(9) . . . . ?
C61_2 C62_1 C66_2 C65_2 15(3) . . . . ?
C61_1 C62_1 C66_2 C65_2 10.0(10) . . . . ?
C63_1 C62_1 C66_2 C65_2 95(3) . . . . ?
C62_2 C62_1 C66_2 C65_2 8.3(18) . . . . ?
C61_1 C62_1 C66_2 C61_2 -5(2) . . . . ?
C63_1 C62_1 C66_2 C61_2 80(3) . . . . ?
C62_2 C62_1 C66_2 C61_2 -6.6(14) . . . . ?
C61_2 C62_1 C66_2 C60_1 15(3) . . . . ?
C61_1 C62_1 C66_2 C60_1 10.2(15) . . . . ?
C63_1 C62_1 C66_2 C60_1 95(3) . . . . ?
C62_2 C62_1 C66_2 C60_1 9(2) . . . . ?
C61_2 C61_1 C66_2 C62_1 -2.5(12) . . . . ?
C62_2 C61_1 C66_2 C62_1 4(2) . . . . ?
C66_1 C61_1 C66_2 C62_1 -57(3) . . . . ?
C60_1 C61_1 C66_2 C62_1 171.7(12) . . . . ?
C65_2 C61_1 C66_2 C62_1 173.6(7) . . . . ?
C63_2 C61_1 C66_2 C62_1 158(2) . . . . ?
C64_2 C61_1 C66_2 C62_1 170.9(6) . . . . ?
C61_2 C61_1 C66_2 C65_2 -176.1(6) . . . . ?
C62_2 C61_1 C66_2 C65_2 -169.7(17) . . . . ?
C62_1 C61_1 C66_2 C65_2 -173.6(7) . . . . ?
C66_1 C61_1 C66_2 C65_2 130(3) . . . . ?
C60_1 C61_1 C66_2 C65_2 -1.9(11) . . . . ?
C63_2 C61_1 C66_2 C65_2 -16(3) . . . . ?
C64_2 C61_1 C66_2 C65_2 -2.6(4) . . . . ?
C62_2 C61_1 C66_2 C61_2 6.4(10) . . . . ?
C62_1 C61_1 C66_2 C61_2 2.5(12) . . . . ?
C66_1 C61_1 C66_2 C61_2 -54(2) . . . . ?
C60_1 C61_1 C66_2 C61_2 174.2(11) . . . . ?
C65_2 C61_1 C66_2 C61_2 176.1(6) . . . . ?
C63_2 C61_1 C66_2 C61_2 161(3) . . . . ?
C64_2 C61_1 C66_2 C61_2 173.5(11) . . . . ?
C61_2 C61_1 C66_2 C60_1 -174.2(11) . . . . ?
C62_2 C61_1 C66_2 C60_1 -167.8(18) . . . . ?
C62_1 C61_1 C66_2 C60_1 -171.7(12) . . . . ?
C66_1 C61_1 C66_2 C60_1 132(3) . . . . ?
C65_2 C61_1 C66_2 C60_1 1.9(11) . . . . ?
C63_2 C61_1 C66_2 C60_1 -14(3) . . . . ?
C64_2 C61_1 C66_2 C60_1 -0.7(12) . . . . ?
C64_2 C65_2 C66_2 C62_1 -6.6(14) . . . . ?
C61_1 C65_2 C66_2 C62_1 -10.0(10) . . . . ?
C64_2 C65_2 C66_2 C61_1 3.4(6) . . . . ?
C64_2 C65_2 C66_2 C61_2 0.0 . . . . ?
C61_1 C65_2 C66_2 C61_2 -3.4(6) . . . . ?
C64_2 C65_2 C66_2 C60_1 -8(6) . . . . ?
C61_1 C65_2 C66_2 C60_1 -11(6) . . . . ?
C61_1 C61_2 C66_2 C62_1 174(3) . . . . ?
C63_1 C61_2 C66_2 C62_1 -19.3(13) . . . . ?
C60_2 C61_2 C66_2 C62_1 -5(2) . . . . ?
C62_2 C61_2 C66_2 C62_1 170(2) . . . . ?
C66_1 C61_2 C66_2 C62_1 -176(2) . . . . ?
C64_1 C61_2 C66_2 C62_1 -89(3) . . . . ?
C62_1 C61_2 C66_2 C61_1 -174(3) . . . . ?
C63_1 C61_2 C66_2 C61_1 166.8(17) . . . . ?
C60_2 C61_2 C66_2 C61_1 -178.4(15) . . . . ?
C62_2 C61_2 C66_2 C61_1 -4.3(7) . . . . ?
C66_1 C61_2 C66_2 C61_1 9.8(6) . . . . ?
C64_1 C61_2 C66_2 C61_1 97(2) . . . . ?
C62_1 C61_2 C66_2 C65_2 -170(2) . . . . ?
C61_1 C61_2 C66_2 C65_2 4.3(7) . . . . ?
C63_1 C61_2 C66_2 C65_2 171.1(13) . . . . ?
C60_2 C61_2 C66_2 C65_2 -174.2(12) . . . . ?
C62_2 C61_2 C66_2 C65_2 0.0 . . . . ?
C66_1 C61_2 C66_2 C65_2 14.1(4) . . . . ?
C64_1 C61_2 C66_2 C65_2 101.7(19) . . . . ?
C62_1 C61_2 C66_2 C60_1 -168(3) . . . . ?
C61_1 C61_2 C66_2 C60_1 5.5(11) . . . . ?
C63_1 C61_2 C66_2 C60_1 172.4(14) . . . . ?
C60_2 C61_2 C66_2 C60_1 -172.9(14) . . . . ?
C62_2 C61_2 C66_2 C60_1 1.2(10) . . . . ?
C66_1 C61_2 C66_2 C60_1 15.3(12) . . . . ?
C64_1 C61_2 C66_2 C60_1 103(2) . . . . ?
C64_2 C60_1 C66_2 C62_1 -10(4) . . . . ?
C61_1 C60_1 C66_2 C62_1 -11.0(16) . . . . ?
C64_2 C60_1 C66_2 C61_1 1(2) . . . . ?
C64_2 C60_1 C66_2 C65_2 169(9) . . . . ?
C61_1 C60_1 C66_2 C65_2 168(7) . . . . ?
C64_2 C60_1 C66_2 C61_2 -3(3) . . . . ?
C61_1 C60_1 C66_2 C61_2 -4.7(9) . . . . ?
N1 C1 B1 C21 131.8(4) . . . . ?
C6 C1 B1 C21 -49.1(6) . . . . ?
N1 C1 B1 B2 -89.1(5) . . . . ?
C6 C1 B1 B2 90.0(5) . . . . ?
N1 C1 B1 S1 -16.7(6) . . . . ?
C6 C1 B1 S1 162.4(3) . . . . ?
B2 S1 B1 C21 103.8(4) . . . . ?
B2 S1 B1 C1 -107.4(4) . . . . ?
N3 C31 B2 C51 133.8(4) . . . . ?
C36 C31 B2 C51 -47.9(6) . . . . ?
N3 C31 B2 B1 -86.6(5) . . . . ?
C36 C31 B2 B1 91.7(5) . . . . ?
N3 C31 B2 S1 -16.5(6) . . . . ?
C36 C31 B2 S1 161.8(3) . . . . ?
C21 B1 B2 C51 145.1(4) . . . . ?
C1 B1 B2 C51 4.7(6) . . . . ?
S1 B1 B2 C51 -107.6(4) . . . . ?
C21 B1 B2 C31 4.6(6) . . . . ?
C1 B1 B2 C31 -135.7(4) . . . . ?
S1 B1 B2 C31 111.9(4) . . . . ?
C21 B1 B2 S1 -107.3(4) . . . . ?
C1 B1 B2 S1 112.4(4) . . . . ?
B1 S1 B2 C51 105.4(4) . . . . ?
B1 S1 B2 C31 -104.1(4) . . . . ?

_refine_diff_density_max         0.467
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.060


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_final_a
_database_code_depnum_ccdc_archive 'CCDC 1582407'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-01-04 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H62 B2 N4 Se3, 2 (C4 H8 O)'
_chemical_formula_sum            'C50 H78 B2 N4 O2 Se3'
_chemical_formula_weight         1025.66

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.059(3)
_cell_length_b                   17.563(3)
_cell_length_c                   17.928(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.042(5)
_cell_angle_gamma                90
_cell_volume                     4926.3(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3311
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      23.98
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_F_000             2136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    2.282
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5834
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'Sadabs 2014/4 (Bruker 2014)'
_exptl_absorpt_special_details   
;The crystal was immersed in a film of perfluoropolyether oil, 
mounted on a a glass fiber and transferred to stream of cold nitrogen.
;

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'rotating-anode X-ray tube or sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 3888
_diffrn_reflns_number            37199
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_av_R_equivalents  0.1333
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.743
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5443
_reflns_number_gt                3822
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014) '
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0231P)²+17.1985P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5443
_refine_ls_number_parameters     284
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1007
_refine_ls_wR_factor_gt          0.0891
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.44019(3) 0.63545(2) 0.27663(2) 0.01026(11) Uani 1 1 d . . . . .
Se2 Se 0.5000 0.45416(3) 0.2500 0.00867(14) Uani 1 2 d S T P . .
O1 O 0.40300(19) 0.17930(16) 0.56587(17) 0.0190(7) Uani 1 1 d . . . . .
N1 N 0.2601(2) 0.45895(18) 0.24323(18) 0.0069(7) Uani 1 1 d . . . . .
N2 N 0.3511(2) 0.55079(19) 0.0762(2) 0.0128(7) Uani 1 1 d . U . . .
C1 C 0.3307(2) 0.4939(2) 0.2751(2) 0.0081(6) Uani 1 1 d . U . . .
C2 C 0.2130(3) 0.4210(2) 0.2993(2) 0.0095(9) Uani 1 1 d . . . . .
C3 C 0.1928(3) 0.3385(2) 0.2777(2) 0.0147(10) Uani 1 1 d . . . . .
H3A H 0.1661 0.3146 0.3158 0.022 Uiso 1 1 calc R U . . .
H3B H 0.2458 0.3115 0.2761 0.022 Uiso 1 1 calc R U . . .
H3C H 0.1535 0.3361 0.2272 0.022 Uiso 1 1 calc R U . . .
C4 C 0.1291(3) 0.4612(2) 0.3001(2) 0.0146(9) Uani 1 1 d . . . . .
H4A H 0.1009 0.4354 0.3362 0.022 Uiso 1 1 calc R U . . .
H4B H 0.0918 0.4597 0.2487 0.022 Uiso 1 1 calc R U . . .
H4C H 0.1407 0.5143 0.3160 0.022 Uiso 1 1 calc R U . . .
C5 C 0.2799(3) 0.4283(2) 0.3734(2) 0.0114(9) Uani 1 1 d . . . . .
H5A H 0.3119 0.3800 0.3852 0.014 Uiso 1 1 calc R U . . .
H5B H 0.2524 0.4403 0.4163 0.014 Uiso 1 1 calc R U . . .
C6 C 0.3405(3) 0.4930(2) 0.3624(2) 0.0089(9) Uani 1 1 d . . . . .
C7 C 0.3085(3) 0.5703(2) 0.3857(2) 0.0151(10) Uani 1 1 d . . . . .
H7A H 0.3037 0.5680 0.4392 0.023 Uiso 1 1 calc R U . . .
H7B H 0.2524 0.5817 0.3528 0.023 Uiso 1 1 calc R U . . .
H7C H 0.3491 0.6103 0.3800 0.023 Uiso 1 1 calc R U . . .
C8 C 0.4293(3) 0.4801(2) 0.4113(2) 0.0137(9) Uani 1 1 d . . . . .
H8A H 0.4272 0.4803 0.4655 0.021 Uiso 1 1 calc R U . . .
H8B H 0.4673 0.5209 0.4017 0.021 Uiso 1 1 calc R U . . .
H8C H 0.4510 0.4309 0.3982 0.021 Uiso 1 1 calc R U . . .
C9 C 0.2215(2) 0.4560(2) 0.1614(2) 0.0079(8) Uani 1 1 d . . . . .
C10 C 0.1663(3) 0.5151(2) 0.1289(2) 0.0100(9) Uani 1 1 d . . . . .
C11 C 0.1519(3) 0.5876(2) 0.1705(2) 0.0117(9) Uani 1 1 d . . . . .
H11 H 0.1786 0.5808 0.2261 0.014 Uiso 1 1 calc R U . . .
C12 C 0.1940(3) 0.6561(2) 0.1414(3) 0.0174(10) Uani 1 1 d . . . . .
H12A H 0.1769 0.7028 0.1639 0.026 Uiso 1 1 calc R U . . .
H12B H 0.1757 0.6587 0.0855 0.026 Uiso 1 1 calc R U . . .
H12C H 0.2563 0.6506 0.1562 0.026 Uiso 1 1 calc R U . . .
C13 C 0.0565(3) 0.6046(2) 0.1624(3) 0.0182(10) Uani 1 1 d . . . . .
H13A H 0.0500 0.6468 0.1965 0.027 Uiso 1 1 calc R U . . .
H13B H 0.0279 0.5592 0.1763 0.027 Uiso 1 1 calc R U . . .
H13C H 0.0308 0.6187 0.1093 0.027 Uiso 1 1 calc R U . . .
C14 C 0.1271(3) 0.5091(2) 0.0517(2) 0.0144(10) Uani 1 1 d . . . . .
H14 H 0.0899 0.5485 0.0279 0.017 Uiso 1 1 calc R U . . .
C15 C 0.1410(3) 0.4475(2) 0.0091(2) 0.0163(10) Uani 1 1 d . . . . .
H15 H 0.1116 0.4437 -0.0431 0.020 Uiso 1 1 calc R U . . .
C16 C 0.2405(3) 0.3942(2) 0.1179(2) 0.0109(9) Uani 1 1 d . . . . .
C17 C 0.1971(3) 0.3913(2) 0.0415(2) 0.0141(10) Uani 1 1 d . . . . .
H17 H 0.2065 0.3494 0.0109 0.017 Uiso 1 1 calc R U . . .
C18 C 0.3100(3) 0.3351(2) 0.1457(2) 0.0105(9) Uani 1 1 d . . . . .
H18 H 0.3371 0.3461 0.2005 0.013 Uiso 1 1 calc R U . . .
C19 C 0.3787(3) 0.3412(2) 0.0994(2) 0.0164(10) Uani 1 1 d . . . . .
H19A H 0.4278 0.3095 0.1231 0.025 Uiso 1 1 calc R U . . .
H19B H 0.3970 0.3944 0.0985 0.025 Uiso 1 1 calc R U . . .
H19C H 0.3554 0.3237 0.0470 0.025 Uiso 1 1 calc R U . . .
C20 C 0.2757(3) 0.2531(2) 0.1403(3) 0.0177(10) Uani 1 1 d . . . . .
H20A H 0.3231 0.2176 0.1585 0.026 Uiso 1 1 calc R U . . .
H20B H 0.2485 0.2413 0.0869 0.026 Uiso 1 1 calc R U . . .
H20C H 0.2337 0.2479 0.1720 0.026 Uiso 1 1 calc R U . . .
C21 C 0.3674(2) 0.5408(2) 0.1411(2) 0.0089(6) Uani 1 1 d . U . . .
C22 C 0.4932(3) 0.1782(2) 0.5950(3) 0.0190(10) Uani 1 1 d . . . . .
H22A H 0.5164 0.1267 0.5902 0.023 Uiso 1 1 calc R U . . .
H22B H 0.5078 0.1934 0.6495 0.023 Uiso 1 1 calc R U . . .
C23 C 0.5289(3) 0.2350(2) 0.5464(3) 0.0173(10) Uani 1 1 d . . . . .
H23A H 0.5469 0.2092 0.5036 0.021 Uiso 1 1 calc R U . . .
H23B H 0.5785 0.2626 0.5776 0.021 Uiso 1 1 calc R U . . .
C24 C 0.4544(3) 0.2894(2) 0.5166(3) 0.0184(10) Uani 1 1 d . . . . .
H24A H 0.4694 0.3422 0.5337 0.022 Uiso 1 1 calc R U . . .
H24B H 0.4373 0.2884 0.4600 0.022 Uiso 1 1 calc R U . . .
C25 C 0.3836(3) 0.2583(2) 0.5519(3) 0.0193(10) Uani 1 1 d . . . . .
H25A H 0.3828 0.2851 0.6003 0.023 Uiso 1 1 calc R U . . .
H25B H 0.3272 0.2646 0.5163 0.023 Uiso 1 1 calc R U . . .
B1 B 0.3979(3) 0.5306(2) 0.2307(3) 0.0087(6) Uani 1 1 d . 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
Se1 B1 2.068(4) . ?
Se1 Se1 2.3302(9) 2_655 ?
Se2 B1 2.086(4) 2_655 ?
Se2 B1 2.086(4) . ?
O1 C22 1.424(5) . ?
O1 C25 1.432(5) . ?
N1 C1 1.302(5) . ?
N1 C9 1.459(5) . ?
N1 C2 1.541(5) . ?
N2 C21 1.148(5) . ?
C1 C6 1.538(5) . ?
C1 B1 1.614(6) . ?
C2 C5 1.514(6) . ?
C2 C3 1.517(5) . ?
C2 C4 1.523(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.538(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C8 1.513(5) . ?
C6 C7 1.542(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.404(5) . ?
C9 C16 1.408(5) . ?
C10 C14 1.390(6) . ?
C10 C11 1.519(6) . ?
C11 C12 1.527(6) . ?
C11 C13 1.536(6) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.371(6) . ?
C14 H14 0.9500 . ?
C15 C17 1.374(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(6) . ?
C16 C18 1.524(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.527(6) . ?
C18 C20 1.537(5) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 B1 1.579(6) . ?
C22 C23 1.520(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.531(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.521(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?

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
B1 Se1 Se1 93.63(13) . 2_655 ?
B1 Se2 B1 99.9(2) 2_655 . ?
C22 O1 C25 103.9(3) . . ?
C1 N1 C9 126.0(3) . . ?
C1 N1 C2 115.2(3) . . ?
C9 N1 C2 118.8(3) . . ?
N1 C1 C6 108.7(3) . . ?
N1 C1 B1 125.8(3) . . ?
C6 C1 B1 125.5(3) . . ?
C5 C2 C3 111.9(3) . . ?
C5 C2 C4 114.0(3) . . ?
C3 C2 C4 107.9(3) . . ?
C5 C2 N1 100.4(3) . . ?
C3 C2 N1 110.8(3) . . ?
C4 C2 N1 111.8(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 C6 107.1(3) . . ?
C2 C5 H5A 110.3 . . ?
C6 C5 H5A 110.3 . . ?
C2 C5 H5B 110.3 . . ?
C6 C5 H5B 110.3 . . ?
H5A C5 H5B 108.6 . . ?
C8 C6 C5 110.9(3) . . ?
C8 C6 C1 117.2(3) . . ?
C5 C6 C1 102.5(3) . . ?
C8 C6 C7 107.6(3) . . ?
C5 C6 C7 110.9(3) . . ?
C1 C6 C7 107.6(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C16 122.4(4) . . ?
C10 C9 N1 118.4(3) . . ?
C16 C9 N1 119.2(3) . . ?
C14 C10 C9 117.3(4) . . ?
C14 C10 C11 117.9(4) . . ?
C9 C10 C11 124.6(4) . . ?
C10 C11 C12 111.4(3) . . ?
C10 C11 C13 112.0(3) . . ?
C12 C11 C13 108.9(3) . . ?
C10 C11 H11 108.1 . . ?
C12 C11 H11 108.1 . . ?
C13 C11 H11 108.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C10 121.4(4) . . ?
C15 C14 H14 119.3 . . ?
C10 C14 H14 119.3 . . ?
C14 C15 C17 120.3(4) . . ?
C14 C15 H15 119.8 . . ?
C17 C15 H15 119.8 . . ?
C17 C16 C9 116.8(4) . . ?
C17 C16 C18 117.6(4) . . ?
C9 C16 C18 125.3(4) . . ?
C15 C17 C16 121.7(4) . . ?
C15 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C16 C18 C19 109.9(3) . . ?
C16 C18 C20 113.1(3) . . ?
C19 C18 C20 109.0(3) . . ?
C16 C18 H18 108.3 . . ?
C19 C18 H18 108.3 . . ?
C20 C18 H18 108.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 B1 174.8(4) . . ?
O1 C22 C23 105.4(3) . . ?
O1 C22 H22A 110.7 . . ?
C23 C22 H22A 110.7 . . ?
O1 C22 H22B 110.7 . . ?
C23 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
C22 C23 C24 104.0(3) . . ?
C22 C23 H23A 110.9 . . ?
C24 C23 H23A 110.9 . . ?
C22 C23 H23B 110.9 . . ?
C24 C23 H23B 110.9 . . ?
H23A C23 H23B 109.0 . . ?
C25 C24 C23 103.3(3) . . ?
C25 C24 H24A 111.1 . . ?
C23 C24 H24A 111.1 . . ?
C25 C24 H24B 111.1 . . ?
C23 C24 H24B 111.1 . . ?
H24A C24 H24B 109.1 . . ?
O1 C25 C24 105.5(3) . . ?
O1 C25 H25A 110.6 . . ?
C24 C25 H25A 110.6 . . ?
O1 C25 H25B 110.6 . . ?
C24 C25 H25B 110.6 . . ?
H25A C25 H25B 108.8 . . ?
C21 B1 C1 117.3(3) . . ?
C21 B1 Se1 107.6(3) . . ?
C1 B1 Se1 110.8(3) . . ?
C21 B1 Se2 107.1(3) . . ?
C1 B1 Se2 104.4(3) . . ?
Se1 B1 Se2 109.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 C6 171.3(3) . . . . ?
C2 N1 C1 C6 -5.8(4) . . . . ?
C9 N1 C1 B1 -9.8(6) . . . . ?
C2 N1 C1 B1 173.1(3) . . . . ?
C1 N1 C2 C5 -10.1(4) . . . . ?
C9 N1 C2 C5 172.6(3) . . . . ?
C1 N1 C2 C3 -128.5(4) . . . . ?
C9 N1 C2 C3 54.2(4) . . . . ?
C1 N1 C2 C4 111.2(4) . . . . ?
C9 N1 C2 C4 -66.2(4) . . . . ?
C3 C2 C5 C6 138.9(3) . . . . ?
C4 C2 C5 C6 -98.3(4) . . . . ?
N1 C2 C5 C6 21.4(4) . . . . ?
C2 C5 C6 C8 -150.9(3) . . . . ?
C2 C5 C6 C1 -25.1(4) . . . . ?
C2 C5 C6 C7 89.6(4) . . . . ?
N1 C1 C6 C8 140.6(4) . . . . ?
B1 C1 C6 C8 -38.3(5) . . . . ?
N1 C1 C6 C5 18.9(4) . . . . ?
B1 C1 C6 C5 -159.9(4) . . . . ?
N1 C1 C6 C7 -98.1(4) . . . . ?
B1 C1 C6 C7 83.1(4) . . . . ?
C1 N1 C9 C10 -86.8(5) . . . . ?
C2 N1 C9 C10 90.3(4) . . . . ?
C1 N1 C9 C16 93.5(5) . . . . ?
C2 N1 C9 C16 -89.4(4) . . . . ?
C16 C9 C10 C14 2.7(6) . . . . ?
N1 C9 C10 C14 -177.0(3) . . . . ?
C16 C9 C10 C11 -172.2(4) . . . . ?
N1 C9 C10 C11 8.2(6) . . . . ?
C14 C10 C11 C12 -67.4(5) . . . . ?
C9 C10 C11 C12 107.4(4) . . . . ?
C14 C10 C11 C13 54.8(5) . . . . ?
C9 C10 C11 C13 -130.4(4) . . . . ?
C9 C10 C14 C15 0.8(6) . . . . ?
C11 C10 C14 C15 176.0(4) . . . . ?
C10 C14 C15 C17 -2.6(6) . . . . ?
C10 C9 C16 C17 -4.3(6) . . . . ?
N1 C9 C16 C17 175.4(3) . . . . ?
C10 C9 C16 C18 169.6(4) . . . . ?
N1 C9 C16 C18 -10.7(6) . . . . ?
C14 C15 C17 C16 0.9(6) . . . . ?
C9 C16 C17 C15 2.5(6) . . . . ?
C18 C16 C17 C15 -171.9(4) . . . . ?
C17 C16 C18 C19 59.1(5) . . . . ?
C9 C16 C18 C19 -114.8(4) . . . . ?
C17 C16 C18 C20 -62.9(5) . . . . ?
C9 C16 C18 C20 123.2(4) . . . . ?
C25 O1 C22 C23 -41.1(4) . . . . ?
O1 C22 C23 C24 24.4(4) . . . . ?
C22 C23 C24 C25 0.5(4) . . . . ?
C22 O1 C25 C24 41.5(4) . . . . ?
C23 C24 C25 O1 -25.1(4) . . . . ?
N1 C1 B1 C21 13.8(6) . . . . ?
C6 C1 B1 C21 -167.6(3) . . . . ?
N1 C1 B1 Se1 137.8(3) . . . . ?
C6 C1 B1 Se1 -43.6(5) . . . . ?
N1 C1 B1 Se2 -104.6(4) . . . . ?
C6 C1 B1 Se2 74.1(4) . . . . ?

_refine_diff_density_max         1.575
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.133


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
####################################################################### 
# 
# 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_final_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1582411'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-01-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_final_a             
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The crystal was small and very weakly diffracting 
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H70 B2 N4 S3, 2 (C4 H8 O)'
_chemical_formula_sum            'C50 H78 B2 N4 O2 S3'
_chemical_formula_weight         884.96

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.945(3)
_cell_length_b                   17.530(4)
_cell_length_c                   17.924(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.905(4)
_cell_angle_gamma                90
_cell_volume                     4883.6(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1197
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      21.61
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.195
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3498
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Sadabs 2014/4 (Bruker 2014)'
_exptl_absorpt_special_details   
;The crystal was immersed in a film of perfluoropolyether oil, 
mounted on a a glass fiber and transferred to stream of cold nitrogen.
;

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'rotating-anode X-ray tube or sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 3888
_diffrn_reflns_number            18447
_diffrn_reflns_av_unetI/netI     0.2089
_diffrn_reflns_av_R_equivalents  0.1820
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.751
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4997
_reflns_number_gt                2699
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014) '
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0225P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4997
_refine_ls_number_parameters     284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1619
_refine_ls_R_factor_gt           0.0738
_refine_ls_wR_factor_ref         0.1523
_refine_ls_wR_factor_gt          0.1255
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.44543(6) 0.62739(5) 0.27215(6) 0.0167(3) Uani 1 1 d . . . . .
B1 B 0.4036(3) 0.5293(2) 0.2308(2) 0.0122(10) Uani 1 1 d . . . . .
N1 N 0.26250(18) 0.46008(15) 0.24306(16) 0.0102(7) Uani 1 1 d . . . . .
O1 O 0.40432(18) 0.17944(15) 0.56789(16) 0.0300(7) Uani 1 1 d . . . . .
C1 C 0.3343(2) 0.49432(19) 0.2754(2) 0.0096(8) Uani 1 1 d . . . . .
C2 C 0.2139(2) 0.4230(2) 0.2992(2) 0.0140(9) Uani 1 1 d . . . . .
S2 S 0.5000 0.45878(7) 0.2500 0.0127(3) Uani 1 2 d S T P . .
N2 N 0.3531(2) 0.54991(17) 0.0754(2) 0.0202(8) Uani 1 1 d . . . . .
C3 C 0.1937(2) 0.3398(2) 0.2778(2) 0.0198(10) Uani 1 1 d . . . . .
H3A H 0.1651 0.3164 0.3151 0.030 Uiso 1 1 calc R U . . .
H3B H 0.2473 0.3125 0.2779 0.030 Uiso 1 1 calc R U . . .
H3C H 0.1558 0.3371 0.2267 0.030 Uiso 1 1 calc R U . . .
C4 C 0.1292(2) 0.4634(2) 0.2984(2) 0.0171(9) Uani 1 1 d . . . . .
H4A H 0.0997 0.4377 0.3338 0.026 Uiso 1 1 calc R U . . .
H4B H 0.0928 0.4620 0.2466 0.026 Uiso 1 1 calc R U . . .
H4C H 0.1407 0.5166 0.3144 0.026 Uiso 1 1 calc R U . . .
C5 C 0.2809(2) 0.4311(2) 0.3739(2) 0.0151(9) Uani 1 1 d . . . . .
H5A H 0.3124 0.3825 0.3870 0.018 Uiso 1 1 calc R U . . .
H5B H 0.2529 0.4449 0.4161 0.018 Uiso 1 1 calc R U . . .
C7 C 0.3130(2) 0.5731(2) 0.3841(2) 0.0195(9) Uani 1 1 d . . . . .
H7A H 0.3110 0.5727 0.4384 0.029 Uiso 1 1 calc R U . . .
H7B H 0.2556 0.5842 0.3530 0.029 Uiso 1 1 calc R U . . .
H7C H 0.3534 0.6124 0.3754 0.029 Uiso 1 1 calc R U . . .
C6 C 0.3430(2) 0.4945(2) 0.3616(2) 0.0130(8) Uani 1 1 d . . . . .
C8 C 0.4327(2) 0.4800(2) 0.4102(2) 0.0185(9) Uani 1 1 d . . . . .
H8A H 0.4312 0.4820 0.4645 0.028 Uiso 1 1 calc R U . . .
H8B H 0.4723 0.5190 0.3992 0.028 Uiso 1 1 calc R U . . .
H8C H 0.4525 0.4295 0.3981 0.028 Uiso 1 1 calc R U . . .
C9 C 0.2241(2) 0.4561(2) 0.1615(2) 0.0125(8) Uani 1 1 d . . . . .
C10 C 0.1686(2) 0.5146(2) 0.1275(2) 0.0130(9) Uani 1 1 d . . . . .
C11 C 0.1524(2) 0.5876(2) 0.1689(2) 0.0160(9) Uani 1 1 d . . . . .
H11 H 0.1783 0.5811 0.2247 0.019 Uiso 1 1 calc R U . . .
C12 C 0.1965(2) 0.6554(2) 0.1393(2) 0.0241(10) Uani 1 1 d . . . . .
H12A H 0.1826 0.7025 0.1634 0.036 Uiso 1 1 calc R U . . .
H12B H 0.1762 0.6594 0.0836 0.036 Uiso 1 1 calc R U . . .
H12C H 0.2590 0.6477 0.1519 0.036 Uiso 1 1 calc R U . . .
C13 C 0.0568(2) 0.6046(2) 0.1591(2) 0.0250(10) Uani 1 1 d . . . . .
H13A H 0.0493 0.6465 0.1932 0.038 Uiso 1 1 calc R U . . .
H13B H 0.0272 0.5591 0.1719 0.038 Uiso 1 1 calc R U . . .
H13C H 0.0323 0.6192 0.1059 0.038 Uiso 1 1 calc R U . . .
C14 C 0.1298(2) 0.5077(2) 0.0506(2) 0.0179(9) Uani 1 1 d . . . . .
H14 H 0.0921 0.5469 0.0264 0.022 Uiso 1 1 calc R U . . .
C15 C 0.1445(2) 0.4453(2) 0.0079(2) 0.0200(10) Uani 1 1 d . . . . .
H15 H 0.1158 0.4409 -0.0444 0.024 Uiso 1 1 calc R U . . .
C16 C 0.2010(2) 0.3898(2) 0.0422(2) 0.0179(9) Uani 1 1 d . . . . .
H16 H 0.2111 0.3473 0.0125 0.021 Uiso 1 1 calc R U . . .
C17 C 0.2440(2) 0.3936(2) 0.1184(2) 0.0129(9) Uani 1 1 d . . . . .
C18 C 0.3133(2) 0.33429(19) 0.1484(2) 0.0176(9) Uani 1 1 d . . . . .
H18 H 0.3390 0.3459 0.2034 0.021 Uiso 1 1 calc R U . . .
C19 C 0.2798(3) 0.2518(2) 0.1431(2) 0.0229(10) Uani 1 1 d . . . . .
H19A H 0.3270 0.2171 0.1654 0.034 Uiso 1 1 calc R U . . .
H19B H 0.2572 0.2384 0.0892 0.034 Uiso 1 1 calc R U . . .
H19C H 0.2339 0.2472 0.1711 0.034 Uiso 1 1 calc R U . . .
C20 C 0.3847(2) 0.3393(2) 0.1038(2) 0.0230(10) Uani 1 1 d . . . . .
H20A H 0.4338 0.3082 0.1293 0.035 Uiso 1 1 calc R U . . .
H20B H 0.4029 0.3925 0.1019 0.035 Uiso 1 1 calc R U . . .
H20C H 0.3629 0.3205 0.0516 0.035 Uiso 1 1 calc R U . . .
C21 C 0.3711(2) 0.53963(19) 0.1410(2) 0.0139(9) Uani 1 1 d . . . . .
C22 C 0.3828(3) 0.2580(2) 0.5536(2) 0.0321(11) Uani 1 1 d . . . . .
H22A H 0.3794 0.2847 0.6016 0.038 Uiso 1 1 calc R U . . .
H22B H 0.3271 0.2635 0.5163 0.038 Uiso 1 1 calc R U . . .
C23 C 0.4571(3) 0.2895(2) 0.5208(3) 0.0287(11) Uani 1 1 d . . . . .
H23A H 0.4421 0.2889 0.4642 0.034 Uiso 1 1 calc R U . . .
H23B H 0.4717 0.3423 0.5386 0.034 Uiso 1 1 calc R U . . .
C24 C 0.5317(2) 0.2347(2) 0.5523(2) 0.0203(10) Uani 1 1 d . . . . .
H24A H 0.5519 0.2095 0.5101 0.024 Uiso 1 1 calc R U . . .
H24B H 0.5806 0.2622 0.5851 0.024 Uiso 1 1 calc R U . . .
C25 C 0.4947(3) 0.1779(2) 0.5977(3) 0.0288(11) Uani 1 1 d . . . . .
H25A H 0.5180 0.1264 0.5922 0.035 Uiso 1 1 calc R U . . .
H25B H 0.5085 0.1919 0.6526 0.035 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
S1 B1 1.931(4) . ?
S1 S1 2.0680(19) 2_655 ?
B1 C21 1.587(6) . ?
B1 C1 1.622(5) . ?
B1 S2 1.943(4) . ?
N1 C1 1.308(4) . ?
N1 C9 1.455(5) . ?
N1 C2 1.545(4) . ?
O1 C25 1.421(5) . ?
O1 C22 1.428(4) . ?
C1 C6 1.520(5) . ?
C2 C5 1.521(5) . ?
C2 C4 1.522(5) . ?
C2 C3 1.523(5) . ?
S2 B1 1.943(4) 2_655 ?
N2 C21 1.160(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.536(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 C6 1.541(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 C8 1.522(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.403(5) . ?
C9 C17 1.417(5) . ?
C10 C14 1.385(5) . ?
C10 C11 1.528(5) . ?
C11 C13 1.526(5) . ?
C11 C12 1.535(5) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.385(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.524(5) . ?
C18 C20 1.534(5) . ?
C18 C19 1.537(5) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C23 1.538(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.536(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.489(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?

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
B1 S1 S1 95.80(13) . 2_655 ?
C21 B1 C1 116.1(3) . . ?
C21 B1 S1 107.1(2) . . ?
C1 B1 S1 111.3(3) . . ?
C21 B1 S2 108.5(3) . . ?
C1 B1 S2 105.8(2) . . ?
S1 B1 S2 107.9(2) . . ?
C1 N1 C9 126.7(3) . . ?
C1 N1 C2 114.9(3) . . ?
C9 N1 C2 118.3(3) . . ?
C25 O1 C22 105.6(3) . . ?
N1 C1 C6 108.9(3) . . ?
N1 C1 B1 125.5(3) . . ?
C6 C1 B1 125.6(3) . . ?
C5 C2 C4 114.3(3) . . ?
C5 C2 C3 112.2(3) . . ?
C4 C2 C3 107.9(3) . . ?
C5 C2 N1 100.2(3) . . ?
C4 C2 N1 111.8(3) . . ?
C3 C2 N1 110.3(3) . . ?
B1 S2 B1 101.0(2) 2_655 . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 C6 106.9(3) . . ?
C2 C5 H5A 110.3 . . ?
C6 C5 H5A 110.3 . . ?
C2 C5 H5B 110.3 . . ?
C6 C5 H5B 110.3 . . ?
H5A C5 H5B 108.6 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C6 C8 116.2(3) . . ?
C1 C6 C5 103.2(3) . . ?
C8 C6 C5 110.5(3) . . ?
C1 C6 C7 107.8(3) . . ?
C8 C6 C7 107.9(3) . . ?
C5 C6 C7 111.2(3) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C17 121.7(3) . . ?
C10 C9 N1 118.9(3) . . ?
C17 C9 N1 119.3(3) . . ?
C14 C10 C9 117.8(3) . . ?
C14 C10 C11 118.0(3) . . ?
C9 C10 C11 124.1(3) . . ?
C13 C11 C10 112.4(3) . . ?
C13 C11 C12 109.4(3) . . ?
C10 C11 C12 110.0(3) . . ?
C13 C11 H11 108.3 . . ?
C10 C11 H11 108.3 . . ?
C12 C11 H11 108.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C10 121.7(4) . . ?
C15 C14 H14 119.1 . . ?
C10 C14 H14 119.1 . . ?
C16 C15 C14 119.2(4) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 122.5(4) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 H16 118.7 . . ?
C16 C17 C9 116.9(3) . . ?
C16 C17 C18 118.4(3) . . ?
C9 C17 C18 124.6(3) . . ?
C17 C18 C20 109.9(3) . . ?
C17 C18 C19 113.9(3) . . ?
C20 C18 C19 108.0(3) . . ?
C17 C18 H18 108.3 . . ?
C20 C18 H18 108.3 . . ?
C19 C18 H18 108.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 B1 174.9(4) . . ?
O1 C22 C23 103.9(3) . . ?
O1 C22 H22A 111.0 . . ?
C23 C22 H22A 111.0 . . ?
O1 C22 H22B 111.0 . . ?
C23 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
C24 C23 C22 103.6(3) . . ?
C24 C23 H23A 111.0 . . ?
C22 C23 H23A 111.0 . . ?
C24 C23 H23B 111.0 . . ?
C22 C23 H23B 111.0 . . ?
H23A C23 H23B 109.0 . . ?
C25 C24 C23 104.4(3) . . ?
C25 C24 H24A 110.9 . . ?
C23 C24 H24A 110.9 . . ?
C25 C24 H24B 110.9 . . ?
C23 C24 H24B 110.9 . . ?
H24A C24 H24B 108.9 . . ?
O1 C25 C24 105.9(3) . . ?
O1 C25 H25A 110.6 . . ?
C24 C25 H25A 110.6 . . ?
O1 C25 H25B 110.6 . . ?
C24 C25 H25B 110.6 . . ?
H25A C25 H25B 108.7 . . ?

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
C9 N1 C1 C6 171.5(3) . . . . ?
C2 N1 C1 C6 -6.4(4) . . . . ?
C9 N1 C1 B1 -9.6(5) . . . . ?
C2 N1 C1 B1 172.5(3) . . . . ?
C21 B1 C1 N1 14.9(5) . . . . ?
S1 B1 C1 N1 137.7(3) . . . . ?
S2 B1 C1 N1 -105.4(3) . . . . ?
C21 B1 C1 C6 -166.4(3) . . . . ?
S1 B1 C1 C6 -43.6(4) . . . . ?
S2 B1 C1 C6 73.3(4) . . . . ?
C1 N1 C2 C5 -9.1(4) . . . . ?
C9 N1 C2 C5 172.8(3) . . . . ?
C1 N1 C2 C4 112.4(3) . . . . ?
C9 N1 C2 C4 -65.8(4) . . . . ?
C1 N1 C2 C3 -127.6(3) . . . . ?
C9 N1 C2 C3 54.3(4) . . . . ?
C4 C2 C5 C6 -99.3(3) . . . . ?
C3 C2 C5 C6 137.5(3) . . . . ?
N1 C2 C5 C6 20.4(3) . . . . ?
N1 C1 C6 C8 140.2(3) . . . . ?
B1 C1 C6 C8 -38.7(5) . . . . ?
N1 C1 C6 C5 19.1(4) . . . . ?
B1 C1 C6 C5 -159.8(3) . . . . ?
N1 C1 C6 C7 -98.7(3) . . . . ?
B1 C1 C6 C7 82.5(4) . . . . ?
C2 C5 C6 C1 -24.6(4) . . . . ?
C2 C5 C6 C8 -149.5(3) . . . . ?
C2 C5 C6 C7 90.7(4) . . . . ?
C1 N1 C9 C10 -87.8(4) . . . . ?
C2 N1 C9 C10 90.1(4) . . . . ?
C1 N1 C9 C17 91.9(4) . . . . ?
C2 N1 C9 C17 -90.2(4) . . . . ?
C17 C9 C10 C14 3.2(5) . . . . ?
N1 C9 C10 C14 -177.1(3) . . . . ?
C17 C9 C10 C11 -173.0(3) . . . . ?
N1 C9 C10 C11 6.7(5) . . . . ?
C14 C10 C11 C13 53.3(5) . . . . ?
C9 C10 C11 C13 -130.6(4) . . . . ?
C14 C10 C11 C12 -68.8(4) . . . . ?
C9 C10 C11 C12 107.3(4) . . . . ?
C9 C10 C14 C15 0.3(5) . . . . ?
C11 C10 C14 C15 176.7(3) . . . . ?
C10 C14 C15 C16 -2.1(6) . . . . ?
C14 C15 C16 C17 0.4(6) . . . . ?
C15 C16 C17 C9 2.9(5) . . . . ?
C15 C16 C17 C18 -172.8(3) . . . . ?
C10 C9 C17 C16 -4.7(5) . . . . ?
N1 C9 C17 C16 175.6(3) . . . . ?
C10 C9 C17 C18 170.6(3) . . . . ?
N1 C9 C17 C18 -9.0(5) . . . . ?
C16 C17 C18 C20 60.1(4) . . . . ?
C9 C17 C18 C20 -115.2(4) . . . . ?
C16 C17 C18 C19 -61.2(4) . . . . ?
C9 C17 C18 C19 123.5(4) . . . . ?
C25 O1 C22 C23 40.0(4) . . . . ?
O1 C22 C23 C24 -24.2(4) . . . . ?
C22 C23 C24 C25 0.8(4) . . . . ?
C22 O1 C25 C24 -40.3(4) . . . . ?
C23 C24 C25 O1 23.2(4) . . . . ?

_refine_diff_density_max         0.406
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.082


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_5runs_a
_database_code_depnum_ccdc_archive 'CCDC 1582406'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-01-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_5runs_a             
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The crystal was small and very weakly diffracting despite 300 s exposure per frame. 
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H49 B N2 O Se2'
_chemical_formula_sum            'C37 H49 B N2 O Se2'
_chemical_formula_weight         706.51

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   10.784(4)
_cell_length_b                   16.852(5)
_cell_length_c                   19.026(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.03(3)
_cell_angle_gamma                90
_cell_volume                     3457.4(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    1538
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      23.85
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_F_000             1464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.145
_exptl_absorpt_coefficient_mu    2.170
_shelx_estimated_absorpt_T_min   0.677
_shelx_estimated_absorpt_T_max   0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5928
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   
'The crystal was immersed in a film of perfluoropolyether oil, mounted on a a glass fiber and transferred to stream of cold nitrogen.'

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'rotating-anode X-ray tube or sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25978
_diffrn_reflns_av_unetI/netI     0.2178
_diffrn_reflns_av_R_equivalents  0.2299
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.417
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7047
_reflns_number_gt                3617
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.  
 _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.
;
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014) '
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7047
_refine_ls_number_parameters     396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.1440
_refine_ls_wR_factor_gt          0.1155
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.50386(6) 0.45600(4) 0.20661(3) 0.01902(19) Uani 1 1 d . . . . .
Se2 Se 0.30316(7) 0.58657(4) 0.27403(3) 0.02045(19) Uani 1 1 d . . . . .
O1 O 0.0855(7) 0.2969(4) 0.4979(3) 0.075(2) Uani 1 1 d . . . . .
N1 N 0.1819(5) 0.4564(3) 0.1457(2) 0.0155(12) Uani 1 1 d . . . . .
N2 N 0.3282(5) 0.3977(3) 0.3837(2) 0.0264(15) Uani 1 1 d . . . . .
C1 C 0.2425(5) 0.4251(4) 0.1981(3) 0.0137(14) Uani 1 1 d . . . . .
C2 C 0.1285(6) 0.3956(4) 0.0925(3) 0.0190(16) Uani 1 1 d . . . . .
C3 C 0.1715(8) 0.4139(5) 0.0199(3) 0.041(2) Uani 1 1 d . . . . .
H3A H 0.1371 0.3747 -0.0132 0.062 Uiso 1 1 calc R U . . .
H3B H 0.2623 0.4118 0.0191 0.062 Uiso 1 1 calc R U . . .
H3C H 0.1433 0.4670 0.0062 0.062 Uiso 1 1 calc R U . . .
C4 C -0.0166(7) 0.3965(5) 0.0927(4) 0.040(2) Uani 1 1 d . . . . .
H4A H -0.0487 0.3565 0.0597 0.061 Uiso 1 1 calc R U . . .
H4B H -0.0465 0.4491 0.0783 0.061 Uiso 1 1 calc R U . . .
H4C H -0.0455 0.3846 0.1400 0.061 Uiso 1 1 calc R U . . .
C5 C 0.1794(7) 0.3190(4) 0.1221(3) 0.0286(18) Uani 1 1 d . . . . .
H5A H 0.2487 0.2999 0.0932 0.034 Uiso 1 1 calc R U . . .
H5B H 0.1139 0.2778 0.1221 0.034 Uiso 1 1 calc R U . . .
C6 C 0.2255(6) 0.3358(4) 0.1980(3) 0.0200(16) Uani 1 1 d . . . . .
C7 C 0.1228(7) 0.3161(4) 0.2530(3) 0.0277(17) Uani 1 1 d . . . . .
H7A H 0.1062 0.2589 0.2526 0.042 Uiso 1 1 calc R U . . .
H7B H 0.0466 0.3449 0.2407 0.042 Uiso 1 1 calc R U . . .
H7C H 0.1518 0.3321 0.3001 0.042 Uiso 1 1 calc R U . . .
C8 C 0.3398(7) 0.2867(4) 0.2148(3) 0.0271(17) Uani 1 1 d . . . . .
H8A H 0.3183 0.2302 0.2134 0.041 Uiso 1 1 calc R U . . .
H8B H 0.3717 0.3005 0.2617 0.041 Uiso 1 1 calc R U . . .
H8C H 0.4035 0.2976 0.1799 0.041 Uiso 1 1 calc R U . . .
C9 C 0.1550(6) 0.5414(4) 0.1364(2) 0.0183(15) Uani 1 1 d . . . . .
C10 C 0.2301(6) 0.5895(4) 0.0947(2) 0.0175(15) Uani 1 1 d . . . . .
C11 C 0.3545(6) 0.5649(4) 0.0643(3) 0.0199(16) Uani 1 1 d . . . . .
H11 H 0.3709 0.5082 0.0768 0.024 Uiso 1 1 calc R U . . .
C12 C 0.4589(6) 0.6161(4) 0.0957(3) 0.0227(17) Uani 1 1 d . . . . .
H12A H 0.5390 0.5966 0.0794 0.034 Uiso 1 1 calc R U . . .
H12B H 0.4570 0.6132 0.1471 0.034 Uiso 1 1 calc R U . . .
H12C H 0.4475 0.6713 0.0807 0.034 Uiso 1 1 calc R U . . .
C13 C 0.3551(7) 0.5734(4) -0.0163(3) 0.0282(18) Uani 1 1 d . . . . .
H13A H 0.4362 0.5574 -0.0338 0.042 Uiso 1 1 calc R U . . .
H13B H 0.3390 0.6288 -0.0291 0.042 Uiso 1 1 calc R U . . .
H13C H 0.2905 0.5395 -0.0371 0.042 Uiso 1 1 calc R U . . .
C14 C 0.1947(6) 0.6677(4) 0.0848(3) 0.0181(15) Uani 1 1 d . . . . .
H14 H 0.2447 0.7015 0.0571 0.022 Uiso 1 1 calc R U . . .
C15 C 0.0879(7) 0.6976(4) 0.1144(3) 0.0221(16) Uani 1 1 d . . . . .
H15 H 0.0632 0.7508 0.1052 0.026 Uiso 1 1 calc R U . . .
C16 C 0.0184(6) 0.6505(4) 0.1569(3) 0.0192(15) Uani 1 1 d . . . . .
H16 H -0.0513 0.6728 0.1795 0.023 Uiso 1 1 calc R U . . .
C17 C 0.0463(6) 0.5714(4) 0.1679(3) 0.0178(15) Uani 1 1 d . . . . .
C18 C -0.0386(6) 0.5237(4) 0.2163(3) 0.0253(17) Uani 1 1 d . . . . .
H18 H -0.0142 0.4666 0.2136 0.030 Uiso 1 1 calc R U . . .
C19 C -0.1740(6) 0.5308(5) 0.1933(3) 0.0302(18) Uani 1 1 d . . . . .
H19A H -0.2243 0.4946 0.2213 0.045 Uiso 1 1 calc R U . . .
H19B H -0.1826 0.5171 0.1434 0.045 Uiso 1 1 calc R U . . .
H19C H -0.2022 0.5855 0.2005 0.045 Uiso 1 1 calc R U . . .
C20 C -0.0260(7) 0.5509(6) 0.2937(3) 0.046(2) Uani 1 1 d . . . . .
H20A H -0.0926 0.5271 0.3211 0.070 Uiso 1 1 calc R U . . .
H20B H -0.0321 0.6088 0.2961 0.070 Uiso 1 1 calc R U . . .
H20C H 0.0545 0.5339 0.3131 0.070 Uiso 1 1 calc R U . . .
C21 C 0.3302(6) 0.4255(4) 0.3292(3) 0.0177(15) Uani 1 1 d . . . . .
C22 C 0.6017(6) 0.3885(4) 0.2641(3) 0.0194(15) Uani 1 1 d . . . . .
C23 C 0.6689(7) 0.3270(4) 0.2349(3) 0.0286(18) Uani 1 1 d . . . . .
H23 H 0.6565 0.3150 0.1865 0.034 Uiso 1 1 calc R U . . .
C24 C 0.7533(7) 0.2826(5) 0.2739(4) 0.0362(19) Uani 1 1 d . . . . .
H24 H 0.7999 0.2419 0.2520 0.043 Uiso 1 1 calc R U . . .
C25 C 0.7694(8) 0.2980(5) 0.3452(4) 0.043(2) Uani 1 1 d . . . . .
H25 H 0.8253 0.2668 0.3726 0.052 Uiso 1 1 calc R U . . .
C26 C 0.7046(8) 0.3581(5) 0.3758(4) 0.040(2) Uani 1 1 d . . . . .
H26 H 0.7159 0.3684 0.4246 0.048 Uiso 1 1 calc R U . . .
C27 C 0.6227(6) 0.4039(5) 0.3365(3) 0.0287(18) Uani 1 1 d . . . . .
H27 H 0.5799 0.4462 0.3584 0.034 Uiso 1 1 calc R U . . .
C28 C 0.4365(7) 0.6013(4) 0.3422(3) 0.0221(16) Uani 1 1 d . . . . .
C29 C 0.5493(7) 0.6254(4) 0.3209(3) 0.0318(19) Uani 1 1 d . . . . .
H29 H 0.5638 0.6323 0.2722 0.038 Uiso 1 1 calc R U . . .
C30 C 0.6449(7) 0.6401(5) 0.3698(3) 0.040(2) Uani 1 1 d . . . . .
H30 H 0.7239 0.6572 0.3546 0.048 Uiso 1 1 calc R U . . .
C31 C 0.6230(8) 0.6294(5) 0.4410(3) 0.040(2) Uani 1 1 d . . . . .
H31 H 0.6869 0.6397 0.4748 0.049 Uiso 1 1 calc R U . . .
C32 C 0.5087(7) 0.6039(5) 0.4622(3) 0.035(2) Uani 1 1 d . . . . .
H32 H 0.4938 0.5967 0.5108 0.042 Uiso 1 1 calc R U . . .
C33 C 0.4147(7) 0.5885(4) 0.4135(3) 0.0259(16) Uani 1 1 d . . . . .
H33 H 0.3365 0.5696 0.4283 0.031 Uiso 1 1 calc R U . . .
C34 C 0.0441(9) 0.3705(6) 0.4664(4) 0.060(3) Uani 1 1 d . . . . .
H34A H 0.0056 0.3606 0.4196 0.072 Uiso 1 1 calc R U . . .
H34B H 0.1146 0.4074 0.4609 0.072 Uiso 1 1 calc R U . . .
C35 C -0.0471(9) 0.4037(6) 0.5144(4) 0.061(3) Uani 1 1 d . . . . .
H35A H -0.1108 0.4349 0.4884 0.073 Uiso 1 1 calc R U . . .
H35B H -0.0065 0.4382 0.5501 0.073 Uiso 1 1 calc R U . . .
C36 C -0.1035(9) 0.3319(5) 0.5482(4) 0.047(2) Uani 1 1 d . . . . .
H36A H -0.1674 0.3072 0.5173 0.057 Uiso 1 1 calc R U . . .
H36B H -0.1404 0.3451 0.5940 0.057 Uiso 1 1 calc R U . . .
C37 C 0.0110(9) 0.2782(6) 0.5573(4) 0.055(3) Uani 1 1 d . . . . .
H37A H 0.0560 0.2900 0.6019 0.066 Uiso 1 1 calc R U . . .
H37B H -0.0131 0.2215 0.5569 0.066 Uiso 1 1 calc R U . . .
B1 B 0.3304(7) 0.4678(5) 0.2550(3) 0.0204(18) 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 C22 1.888(6) . ?
Se1 B1 2.109(7) . ?
Se2 C28 1.935(6) . ?
Se2 B1 2.056(8) . ?
O1 C37 1.435(9) . ?
O1 C34 1.444(11) . ?
N1 C1 1.295(7) . ?
N1 C9 1.473(8) . ?
N1 C2 1.544(7) . ?
N2 C21 1.139(7) . ?
C1 C6 1.516(9) . ?
C1 B1 1.597(9) . ?
C2 C3 1.498(8) . ?
C2 C5 1.507(9) . ?
C2 C4 1.565(10) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.545(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C8 1.514(9) . ?
C6 C7 1.573(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.402(8) . ?
C9 C17 1.419(9) . ?
C10 C14 1.383(9) . ?
C10 C11 1.529(9) . ?
C11 C12 1.531(9) . ?
C11 C13 1.539(7) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.387(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.367(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.536(8) . ?
C18 C19 1.521(9) . ?
C18 C20 1.547(8) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 B1 1.580(9) . ?
C22 C23 1.386(9) . ?
C22 C27 1.415(8) . ?
C23 C24 1.384(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.367(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(10) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.350(10) . ?
C28 C33 1.397(8) . ?
C29 C30 1.399(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.373(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(10) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.466(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.503(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.539(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?

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
C22 Se1 B1 107.1(3) . . ?
C28 Se2 B1 97.8(3) . . ?
C37 O1 C34 110.0(7) . . ?
C1 N1 C9 125.7(5) . . ?
C1 N1 C2 114.4(5) . . ?
C9 N1 C2 119.8(4) . . ?
N1 C1 C6 110.1(5) . . ?
N1 C1 B1 128.7(6) . . ?
C6 C1 B1 121.2(5) . . ?
C3 C2 C5 113.8(6) . . ?
C3 C2 N1 110.5(5) . . ?
C5 C2 N1 101.2(5) . . ?
C3 C2 C4 109.0(6) . . ?
C5 C2 C4 111.5(6) . . ?
N1 C2 C4 110.7(5) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 C6 107.6(5) . . ?
C2 C5 H5A 110.2 . . ?
C6 C5 H5A 110.2 . . ?
C2 C5 H5B 110.2 . . ?
C6 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
C8 C6 C1 116.3(5) . . ?
C8 C6 C5 110.1(5) . . ?
C1 C6 C5 102.7(5) . . ?
C8 C6 C7 109.0(5) . . ?
C1 C6 C7 107.2(5) . . ?
C5 C6 C7 111.4(6) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C17 121.6(6) . . ?
C10 C9 N1 121.0(6) . . ?
C17 C9 N1 117.3(5) . . ?
C14 C10 C9 117.8(6) . . ?
C14 C10 C11 116.6(6) . . ?
C9 C10 C11 125.3(6) . . ?
C10 C11 C12 110.1(5) . . ?
C10 C11 C13 111.8(5) . . ?
C12 C11 C13 108.7(5) . . ?
C10 C11 H11 108.7 . . ?
C12 C11 H11 108.7 . . ?
C13 C11 H11 108.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 C15 121.3(6) . . ?
C10 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 119.8(6) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 122.0(6) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C9 117.3(6) . . ?
C16 C17 C18 117.7(6) . . ?
C9 C17 C18 124.9(6) . . ?
C19 C18 C17 111.5(5) . . ?
C19 C18 C20 108.5(5) . . ?
C17 C18 C20 111.9(6) . . ?
C19 C18 H18 108.3 . . ?
C17 C18 H18 108.3 . . ?
C20 C18 H18 108.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 B1 177.3(7) . . ?
C23 C22 C27 116.9(6) . . ?
C23 C22 Se1 120.6(4) . . ?
C27 C22 Se1 122.1(5) . . ?
C24 C23 C22 122.2(6) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C23 C24 C25 119.4(7) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 120.0(7) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.6(7) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 120.9(7) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
C29 C28 C33 120.4(6) . . ?
C29 C28 Se2 120.0(5) . . ?
C33 C28 Se2 119.6(5) . . ?
C28 C29 C30 120.7(6) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C31 C30 C29 119.3(7) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C32 C31 C30 119.7(7) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 120.8(6) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C28 119.1(7) . . ?
C32 C33 H33 120.4 . . ?
C28 C33 H33 120.4 . . ?
O1 C34 C35 106.0(7) . . ?
O1 C34 H34A 110.5 . . ?
C35 C34 H34A 110.5 . . ?
O1 C34 H34B 110.5 . . ?
C35 C34 H34B 110.5 . . ?
H34A C34 H34B 108.7 . . ?
C34 C35 C36 103.9(8) . . ?
C34 C35 H35A 111.0 . . ?
C36 C35 H35A 111.0 . . ?
C34 C35 H35B 111.0 . . ?
C36 C35 H35B 111.0 . . ?
H35A C35 H35B 109.0 . . ?
C35 C36 C37 101.1(7) . . ?
C35 C36 H36A 111.6 . . ?
C37 C36 H36A 111.6 . . ?
C35 C36 H36B 111.6 . . ?
C37 C36 H36B 111.6 . . ?
H36A C36 H36B 109.4 . . ?
O1 C37 C36 104.0(7) . . ?
O1 C37 H37A 111.0 . . ?
C36 C37 H37A 111.0 . . ?
O1 C37 H37B 111.0 . . ?
C36 C37 H37B 111.0 . . ?
H37A C37 H37B 109.0 . . ?
C21 B1 C1 113.1(6) . . ?
C21 B1 Se2 106.2(4) . . ?
C1 B1 Se2 118.2(5) . . ?
C21 B1 Se1 111.3(5) . . ?
C1 B1 Se1 100.5(4) . . ?
Se2 B1 Se1 107.4(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
C9 N1 C1 C6 166.7(5) . . . . ?
C2 N1 C1 C6 -9.2(7) . . . . ?
C9 N1 C1 B1 -16.4(10) . . . . ?
C2 N1 C1 B1 167.7(6) . . . . ?
C1 N1 C2 C3 -125.0(6) . . . . ?
C9 N1 C2 C3 58.8(7) . . . . ?
C1 N1 C2 C5 -4.1(7) . . . . ?
C9 N1 C2 C5 179.7(5) . . . . ?
C1 N1 C2 C4 114.1(6) . . . . ?
C9 N1 C2 C4 -62.0(7) . . . . ?
C3 C2 C5 C6 133.7(6) . . . . ?
N1 C2 C5 C6 15.3(7) . . . . ?
C4 C2 C5 C6 -102.4(6) . . . . ?
N1 C1 C6 C8 138.5(5) . . . . ?
B1 C1 C6 C8 -38.7(7) . . . . ?
N1 C1 C6 C5 18.1(7) . . . . ?
B1 C1 C6 C5 -159.0(5) . . . . ?
N1 C1 C6 C7 -99.4(6) . . . . ?
B1 C1 C6 C7 83.5(7) . . . . ?
C2 C5 C6 C8 -144.9(6) . . . . ?
C2 C5 C6 C1 -20.4(7) . . . . ?
C2 C5 C6 C7 94.1(7) . . . . ?
C1 N1 C9 C10 96.7(7) . . . . ?
C2 N1 C9 C10 -87.6(7) . . . . ?
C1 N1 C9 C17 -87.0(7) . . . . ?
C2 N1 C9 C17 88.8(6) . . . . ?
C17 C9 C10 C14 -0.2(8) . . . . ?
N1 C9 C10 C14 176.0(5) . . . . ?
C17 C9 C10 C11 174.1(5) . . . . ?
N1 C9 C10 C11 -9.7(8) . . . . ?
C14 C10 C11 C12 58.5(6) . . . . ?
C9 C10 C11 C12 -115.9(6) . . . . ?
C14 C10 C11 C13 -62.4(7) . . . . ?
C9 C10 C11 C13 123.2(6) . . . . ?
C9 C10 C14 C15 -0.6(8) . . . . ?
C11 C10 C14 C15 -175.4(5) . . . . ?
C10 C14 C15 C16 2.9(9) . . . . ?
C14 C15 C16 C17 -4.4(10) . . . . ?
C15 C16 C17 C9 3.5(9) . . . . ?
C15 C16 C17 C18 -179.6(6) . . . . ?
C10 C9 C17 C16 -1.1(8) . . . . ?
N1 C9 C17 C16 -177.5(5) . . . . ?
C10 C9 C17 C18 -177.8(5) . . . . ?
N1 C9 C17 C18 5.9(8) . . . . ?
C16 C17 C18 C19 53.0(8) . . . . ?
C9 C17 C18 C19 -130.3(6) . . . . ?
C16 C17 C18 C20 -68.6(8) . . . . ?
C9 C17 C18 C20 108.0(7) . . . . ?
B1 Se1 C22 C23 133.8(6) . . . . ?
B1 Se1 C22 C27 -54.4(6) . . . . ?
C27 C22 C23 C24 -0.4(10) . . . . ?
Se1 C22 C23 C24 171.8(6) . . . . ?
C22 C23 C24 C25 2.0(12) . . . . ?
C23 C24 C25 C26 -1.8(12) . . . . ?
C24 C25 C26 C27 0.1(12) . . . . ?
C25 C26 C27 C22 1.5(12) . . . . ?
C23 C22 C27 C26 -1.4(10) . . . . ?
Se1 C22 C27 C26 -173.5(6) . . . . ?
C33 C28 C29 C30 -1.9(11) . . . . ?
Se2 C28 C29 C30 176.8(6) . . . . ?
C28 C29 C30 C31 0.3(12) . . . . ?
C29 C30 C31 C32 0.6(12) . . . . ?
C30 C31 C32 C33 0.1(12) . . . . ?
C31 C32 C33 C28 -1.7(11) . . . . ?
C29 C28 C33 C32 2.6(10) . . . . ?
Se2 C28 C33 C32 -176.2(5) . . . . ?
C37 O1 C34 C35 8.4(10) . . . . ?
O1 C34 C35 C36 -29.9(9) . . . . ?
C34 C35 C36 C37 38.4(8) . . . . ?
C34 O1 C37 C36 16.0(10) . . . . ?
C35 C36 C37 O1 -33.2(8) . . . . ?
N1 C1 B1 C21 149.3(6) . . . . ?
C6 C1 B1 C21 -34.1(8) . . . . ?
N1 C1 B1 Se2 24.3(8) . . . . ?
C6 C1 B1 Se2 -159.1(4) . . . . ?
N1 C1 B1 Se1 -92.0(6) . . . . ?
C6 C1 B1 Se1 84.6(5) . . . . ?

_refine_diff_density_max         0.684
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.135


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_5runs_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1582404'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H62 B2 N4 S2, C6 H6'
_chemical_formula_sum            'C48 H68 B2 N4 S2'
_chemical_formula_weight         786.80
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8508(9)
_cell_length_b                   8.8654(8)
_cell_length_c                   14.6186(15)
_cell_angle_alpha                75.639(3)
_cell_angle_beta                 86.110(3)
_cell_angle_gamma                80.401(3)
_cell_volume                     1095.24(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3774
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.50
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             426
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.371
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.160
_shelx_estimated_absorpt_T_min   0.943
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6030
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Sadabs 2014/4 (Bruker 2014)'
_exptl_absorpt_special_details   
;The crystal was immersed in a film of perfluoropolyether oil, 
mounted on a a glass fiber and transferred to stream of cold nitrogen.
;

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'rotating-anode X-ray tube or sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17332
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.438
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4811
_reflns_number_gt                3683
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.  
 _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.
;
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014) '
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0615P)²+1.3848P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4811
_refine_ls_number_parameters     261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0605
_refine_ls_wR_factor_ref         0.1595
_refine_ls_wR_factor_gt          0.1429
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.44475(7) 0.14718(7) 0.52304(4) 0.01595(17) Uani 1 1 d . . . . .
N1 N 0.5779(2) 0.3056(2) 0.28429(13) 0.0116(4) Uani 1 1 d . . . . .
N2 N 0.2303(2) 0.0803(3) 0.31411(15) 0.0203(5) Uani 1 1 d . . . . .
C1 C 0.6144(3) 0.1740(3) 0.34829(16) 0.0121(5) Uani 1 1 d . . . . .
C2 C 0.7061(3) 0.4067(3) 0.26001(18) 0.0159(5) Uani 1 1 d . . . . .
C3 C 0.6876(3) 0.5212(3) 0.3242(2) 0.0218(6) Uani 1 1 d . . . . .
H3A H 0.7807 0.5692 0.3197 0.033 Uiso 1 1 calc R U . . .
H3B H 0.6706 0.4640 0.3896 0.033 Uiso 1 1 calc R U . . .
H3C H 0.5997 0.6037 0.3044 0.033 Uiso 1 1 calc R U . . .
C4 C 0.7071(3) 0.4973(3) 0.15716(19) 0.0217(6) Uani 1 1 d . . . . .
H4A H 0.7925 0.5579 0.1449 0.032 Uiso 1 1 calc R U . . .
H4B H 0.6102 0.5695 0.1438 0.032 Uiso 1 1 calc R U . . .
H4C H 0.7192 0.4232 0.1164 0.032 Uiso 1 1 calc R U . . .
C5 C 0.8447(3) 0.2772(3) 0.28474(17) 0.0165(5) Uani 1 1 d . . . . .
H5A H 0.9279 0.3178 0.3087 0.020 Uiso 1 1 calc R U . . .
H5B H 0.8841 0.2386 0.2283 0.020 Uiso 1 1 calc R U . . .
C6 C 0.7883(3) 0.1435(3) 0.36160(17) 0.0148(5) Uani 1 1 d . . . . .
C7 C 0.8353(3) 0.1456(3) 0.45993(17) 0.0196(6) Uani 1 1 d . . . . .
H7A H 0.9470 0.1379 0.4608 0.029 Uiso 1 1 calc R U . . .
H7B H 0.8025 0.0561 0.5066 0.029 Uiso 1 1 calc R U . . .
H7C H 0.7866 0.2442 0.4754 0.029 Uiso 1 1 calc R U . . .
C8 C 0.8562(3) -0.0167(3) 0.34031(19) 0.0207(6) Uani 1 1 d . . . . .
H8A H 0.9682 -0.0261 0.3351 0.031 Uiso 1 1 calc R U . . .
H8B H 0.8164 -0.0234 0.2807 0.031 Uiso 1 1 calc R U . . .
H8C H 0.8272 -0.1022 0.3916 0.031 Uiso 1 1 calc R U . . .
C9 C 0.4377(3) 0.3502(3) 0.22983(16) 0.0115(5) Uani 1 1 d . . . . .
C10 C 0.4402(3) 0.2881(3) 0.15005(16) 0.0122(5) Uani 1 1 d . . . . .
C11 C 0.5746(3) 0.1745(3) 0.12215(17) 0.0145(5) Uani 1 1 d . . . . .
H11 H 0.6671 0.1830 0.1551 0.017 Uiso 1 1 calc R U . . .
C12 C 0.5433(3) 0.0038(3) 0.1554(2) 0.0222(6) Uani 1 1 d . . . . .
H12A H 0.6279 -0.0669 0.1339 0.033 Uiso 1 1 calc R U . . .
H12B H 0.4474 -0.0053 0.1289 0.033 Uiso 1 1 calc R U . . .
H12C H 0.5348 -0.0253 0.2245 0.033 Uiso 1 1 calc R U . . .
C13 C 0.6106(3) 0.2155(3) 0.01585(18) 0.0222(6) Uani 1 1 d . . . . .
H13A H 0.7064 0.1504 0.0023 0.033 Uiso 1 1 calc R U . . .
H13B H 0.6218 0.3271 -0.0051 0.033 Uiso 1 1 calc R U . . .
H13C H 0.5269 0.1952 -0.0178 0.033 Uiso 1 1 calc R U . . .
C14 C 0.3095(3) 0.3284(3) 0.09606(17) 0.0159(5) Uani 1 1 d . . . . .
H14 H 0.3077 0.2882 0.0417 0.019 Uiso 1 1 calc R U . . .
C15 C 0.1824(3) 0.4259(3) 0.11993(17) 0.0165(5) Uani 1 1 d . . . . .
H15 H 0.0939 0.4512 0.0825 0.020 Uiso 1 1 calc R U . . .
C16 C 0.1839(3) 0.4865(3) 0.19785(18) 0.0157(5) Uani 1 1 d . . . . .
H16 H 0.0964 0.5551 0.2127 0.019 Uiso 1 1 calc R U . . .
C17 C 0.3106(3) 0.4497(3) 0.25562(16) 0.0125(5) Uani 1 1 d . . . . .
C18 C 0.3016(3) 0.5144(3) 0.34310(18) 0.0164(5) Uani 1 1 d . . . . .
H18 H 0.3982 0.4700 0.3784 0.020 Uiso 1 1 calc R U . . .
C19 C 0.2899(3) 0.6944(3) 0.3148(2) 0.0245(6) Uani 1 1 d . . . . .
H19A H 0.3113 0.7323 0.3694 0.037 Uiso 1 1 calc R U . . .
H19B H 0.1864 0.7416 0.2932 0.037 Uiso 1 1 calc R U . . .
H19C H 0.3647 0.7245 0.2637 0.037 Uiso 1 1 calc R U . . .
C20 C 0.1664(3) 0.4658(3) 0.40864(18) 0.0210(6) Uani 1 1 d . . . . .
H20A H 0.1712 0.4982 0.4676 0.031 Uiso 1 1 calc R U . . .
H20B H 0.1716 0.3511 0.4225 0.031 Uiso 1 1 calc R U . . .
H20C H 0.0700 0.5169 0.3777 0.031 Uiso 1 1 calc R U . . .
C21 C 0.3396(3) 0.0806(3) 0.35182(17) 0.0141(5) Uani 1 1 d . . . . .
C22 C 0.0505(3) 0.1436(3) -0.0165(2) 0.0231(6) Uani 1 1 d . . . . .
H22 H 0.0851 0.2427 -0.0284 0.028 Uiso 1 1 calc R U . . .
C23 C 0.0432(3) 0.0533(3) 0.07488(19) 0.0214(6) Uani 1 1 d . . . . .
H23 H 0.0727 0.0895 0.1260 0.026 Uiso 1 1 calc R U . . .
C24 C -0.0077(3) -0.0906(3) 0.0911(2) 0.0224(6) Uani 1 1 d . . . . .
H24 H -0.0134 -0.1535 0.1537 0.027 Uiso 1 1 calc R U . . .
B1 B 0.4893(3) 0.0695(3) 0.4097(2) 0.0143(5) 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
S1 B1 1.939(3) . ?
S1 B1 1.940(3) 2_656 ?
N1 C1 1.310(3) . ?
N1 C9 1.464(3) . ?
N1 C2 1.531(3) . ?
N2 C21 1.146(3) . ?
C1 C6 1.535(3) . ?
C1 B1 1.639(4) . ?
C2 C4 1.519(4) . ?
C2 C3 1.527(4) . ?
C2 C5 1.529(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.542(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.529(3) . ?
C6 C8 1.544(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C17 1.401(3) . ?
C9 C10 1.405(3) . ?
C10 C14 1.391(3) . ?
C10 C11 1.527(3) . ?
C11 C13 1.530(3) . ?
C11 C12 1.536(4) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.381(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.519(3) . ?
C18 C20 1.532(4) . ?
C18 C19 1.534(4) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 B1 1.597(4) . ?
C22 C23 1.380(4) . ?
C22 C24 1.386(4) 2 ?
C22 H22 0.9500 . ?
C23 C24 1.384(4) . ?
C23 H23 0.9500 . ?
C24 C22 1.386(4) 2 ?
C24 H24 0.9500 . ?
B1 S1 1.940(3) 2_656 ?

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
B1 S1 B1 85.21(12) . 2_656 ?
C1 N1 C9 125.69(19) . . ?
C1 N1 C2 113.76(19) . . ?
C9 N1 C2 120.14(18) . . ?
N1 C1 C6 109.3(2) . . ?
N1 C1 B1 124.1(2) . . ?
C6 C1 B1 126.4(2) . . ?
C4 C2 C3 109.9(2) . . ?
C4 C2 C5 113.3(2) . . ?
C3 C2 C5 112.4(2) . . ?
C4 C2 N1 112.68(19) . . ?
C3 C2 N1 108.8(2) . . ?
C5 C2 N1 99.38(19) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 C6 106.33(19) . . ?
C2 C5 H5A 110.5 . . ?
C6 C5 H5A 110.5 . . ?
C2 C5 H5B 110.5 . . ?
C6 C5 H5B 110.5 . . ?
H5A C5 H5B 108.7 . . ?
C7 C6 C1 114.2(2) . . ?
C7 C6 C5 111.6(2) . . ?
C1 C6 C5 102.98(19) . . ?
C7 C6 C8 109.3(2) . . ?
C1 C6 C8 109.4(2) . . ?
C5 C6 C8 109.3(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C17 C9 C10 122.6(2) . . ?
C17 C9 N1 121.7(2) . . ?
C10 C9 N1 115.6(2) . . ?
C14 C10 C9 117.4(2) . . ?
C14 C10 C11 118.7(2) . . ?
C9 C10 C11 123.9(2) . . ?
C10 C11 C13 112.2(2) . . ?
C10 C11 C12 110.5(2) . . ?
C13 C11 C12 110.5(2) . . ?
C10 C11 H11 107.8 . . ?
C13 C11 H11 107.8 . . ?
C12 C11 H11 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C10 121.2(2) . . ?
C15 C14 H14 119.4 . . ?
C10 C14 H14 119.4 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 121.7(2) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C9 117.0(2) . . ?
C16 C17 C18 118.9(2) . . ?
C9 C17 C18 124.1(2) . . ?
C17 C18 C20 111.6(2) . . ?
C17 C18 C19 110.2(2) . . ?
C20 C18 C19 110.5(2) . . ?
C17 C18 H18 108.2 . . ?
C20 C18 H18 108.2 . . ?
C19 C18 H18 108.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 B1 175.8(2) . . ?
C23 C22 C24 120.4(3) . 2 ?
C23 C22 H22 119.8 . . ?
C24 C22 H22 119.8 2 . ?
C22 C23 C24 119.1(3) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C23 C24 C22 120.5(3) . 2 ?
C23 C24 H24 119.8 . . ?
C22 C24 H24 119.8 2 . ?
C21 B1 C1 112.5(2) . . ?
C21 B1 S1 112.82(17) . . ?
C1 B1 S1 105.39(17) . . ?
C21 B1 S1 109.93(17) . 2_656 ?
C1 B1 S1 119.98(17) . 2_656 ?
S1 B1 S1 94.80(12) . 2_656 ?

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
C9 N1 C1 C6 158.9(2) . . . . ?
C2 N1 C1 C6 -13.7(3) . . . . ?
C9 N1 C1 B1 -25.9(3) . . . . ?
C2 N1 C1 B1 161.5(2) . . . . ?
C1 N1 C2 C4 146.6(2) . . . . ?
C9 N1 C2 C4 -26.5(3) . . . . ?
C1 N1 C2 C3 -91.3(2) . . . . ?
C9 N1 C2 C3 95.7(2) . . . . ?
C1 N1 C2 C5 26.4(2) . . . . ?
C9 N1 C2 C5 -146.7(2) . . . . ?
C4 C2 C5 C6 -147.3(2) . . . . ?
C3 C2 C5 C6 87.4(2) . . . . ?
N1 C2 C5 C6 -27.5(2) . . . . ?
N1 C1 C6 C7 115.9(2) . . . . ?
B1 C1 C6 C7 -59.1(3) . . . . ?
N1 C1 C6 C5 -5.2(3) . . . . ?
B1 C1 C6 C5 179.7(2) . . . . ?
N1 C1 C6 C8 -121.3(2) . . . . ?
B1 C1 C6 C8 63.6(3) . . . . ?
C2 C5 C6 C7 -101.4(2) . . . . ?
C2 C5 C6 C1 21.5(2) . . . . ?
C2 C5 C6 C8 137.6(2) . . . . ?
C1 N1 C9 C17 98.1(3) . . . . ?
C2 N1 C9 C17 -89.7(3) . . . . ?
C1 N1 C9 C10 -82.6(3) . . . . ?
C2 N1 C9 C10 89.6(3) . . . . ?
C17 C9 C10 C14 -0.3(3) . . . . ?
N1 C9 C10 C14 -179.6(2) . . . . ?
C17 C9 C10 C11 -177.6(2) . . . . ?
N1 C9 C10 C11 3.0(3) . . . . ?
C14 C10 C11 C13 45.2(3) . . . . ?
C9 C10 C11 C13 -137.5(2) . . . . ?
C14 C10 C11 C12 -78.7(3) . . . . ?
C9 C10 C11 C12 98.7(3) . . . . ?
C9 C10 C14 C15 0.1(4) . . . . ?
C11 C10 C14 C15 177.6(2) . . . . ?
C10 C14 C15 C16 0.7(4) . . . . ?
C14 C15 C16 C17 -1.3(4) . . . . ?
C15 C16 C17 C9 1.1(4) . . . . ?
C15 C16 C17 C18 -177.1(2) . . . . ?
C10 C9 C17 C16 -0.3(3) . . . . ?
N1 C9 C17 C16 179.0(2) . . . . ?
C10 C9 C17 C18 177.8(2) . . . . ?
N1 C9 C17 C18 -2.9(4) . . . . ?
C16 C17 C18 C20 56.9(3) . . . . ?
C9 C17 C18 C20 -121.2(3) . . . . ?
C16 C17 C18 C19 -66.2(3) . . . . ?
C9 C17 C18 C19 115.7(3) . . . . ?
C24 C22 C23 C24 -0.1(4) 2 . . . ?
C22 C23 C24 C22 0.1(4) . . . 2 ?
N1 C1 B1 C21 32.0(3) . . . . ?
C6 C1 B1 C21 -153.7(2) . . . . ?
N1 C1 B1 S1 -91.3(2) . . . . ?
C6 C1 B1 S1 83.0(2) . . . . ?
N1 C1 B1 S1 163.68(19) . . . 2_656 ?
C6 C1 B1 S1 -22.0(3) . . . 2_656 ?

_refine_diff_density_max         1.200
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.075


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_final_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1582410'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-01-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_final_a             
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .         68 Ang3
RESPONSE: No solvent was detected but the entiremolecule was 2-fold disordered around the central diborane core in a mirror fashion, with the mirror plane running approximately  through the plane containing (N1,Se1,N2), in a 88:12 ratio.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H62 B2 N4 Se'
_chemical_formula_sum            'C42 H62 B2 N4 Se'
_chemical_formula_weight         723.53

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.8352(15)
_cell_length_b                   16.7797(16)
_cell_length_c                   28.365(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8488.9(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9883
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.09
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_F_000             3088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.351
_exptl_crystal_size_min          0.202
_exptl_absorpt_coefficient_mu    0.916
_shelx_estimated_absorpt_T_min   0.716
_shelx_estimated_absorpt_T_max   0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6427
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SadAbs 2014/4 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker SMART-APEX'
_diffrn_detector                 'CCD area detector (Apex1)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            148765
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_av_R_equivalents  0.1082
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.436
_diffrn_reflns_theta_max         27.165
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9396
_reflns_number_gt                6493
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Smart NT ver. 5.63 (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
;
The entire molecule was 2-fold disordered around the central diborane core
in a mirror fashion, with the mirror plane running approximately 
through the plane containing (N1,Se1,N2), in a 88:12 ratio.

The disordered diborene core (Se1,B1,C21,N2,B2,C51,N4) was modelled
without bond restraints, except for a SAME restraint on the two (B1,C21,N2) parts.
SIMU 0.01 was applied to the entire core parts.

The two disordered cAAC ligand frameworks (C1 > C8) and (C31 > C38) 
were modelled using SAME and SIMU 0.005 restraints. 
The Dip substituents were kept in common between the two parts of the disorder,
only one isopropyl group on each, (C11,C12,C13) and (C41,C42,C43) were
also modelled with the 2-fold disorder to avoid bumping between parts. 
SAME and SIMU restraints were applied to these 2 iPr groups,
as well as a SADI restraint on their attachment to the aryl rings.
An additional DFIX 2.2 restraint was added between the hydrogen atom H34B_2 and
the isopropyl hydrogen atoms H41_2 and H42B_2 to prevent bumping 
(a BUMP command was tried but resulted in convergence problems).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+16.3051P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9396
_refine_ls_number_parameters     750
_refine_ls_number_restraints     1084
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1182
_refine_ls_wR_factor_gt          0.1029
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1_5 C 0.4245(2) 0.6873(2) 0.30600(13) 0.0292(7) Uani 0.884(2) 1 d D U P A 1
N1_5 N 0.4676(4) 0.7511(3) 0.30213(17) 0.0256(6) Uani 0.884(2) 1 d D U P A 1
C2_5 C 0.5355(2) 0.7388(2) 0.26963(14) 0.0346(7) Uani 0.884(2) 1 d D U P A 1
C3_5 C 0.6046(2) 0.7159(2) 0.29871(15) 0.0409(9) Uani 0.884(2) 1 d D U P A 1
H3A_5 H 0.6428 0.6930 0.2779 0.061 Uiso 0.884(2) 1 calc R U P A 1
H3B_5 H 0.5904 0.6765 0.3226 0.061 Uiso 0.884(2) 1 calc R U P A 1
H3C_5 H 0.6248 0.7635 0.3142 0.061 Uiso 0.884(2) 1 calc R U P A 1
C4_5 C 0.5507(2) 0.8128(2) 0.23938(15) 0.0331(9) Uani 0.884(2) 1 d D U P A 1
H4A_5 H 0.5911 0.8013 0.2170 0.050 Uiso 0.884(2) 1 calc R U P A 1
H4B_5 H 0.5656 0.8572 0.2598 0.050 Uiso 0.884(2) 1 calc R U P A 1
H4C_5 H 0.5051 0.8272 0.2221 0.050 Uiso 0.884(2) 1 calc R U P A 1
C5_5 C 0.5075(2) 0.6693(2) 0.24063(15) 0.0411(9) Uani 0.884(2) 1 d D U P A 1
H5A_5 H 0.5499 0.6351 0.2309 0.049 Uiso 0.884(2) 1 calc R U P A 1
H5B_5 H 0.4816 0.6888 0.2120 0.049 Uiso 0.884(2) 1 calc R U P A 1
C6_5 C 0.4531(2) 0.6224(2) 0.27172(15) 0.0396(8) Uani 0.884(2) 1 d D U P A 1
C7_5 C 0.3897(3) 0.5870(3) 0.24171(16) 0.0517(13) Uani 0.884(2) 1 d D U P A 1
H7A_5 H 0.4112 0.5549 0.2162 0.078 Uiso 0.884(2) 1 calc R U P A 1
H7B_5 H 0.3596 0.6302 0.2282 0.078 Uiso 0.884(2) 1 calc R U P A 1
H7C_5 H 0.3578 0.5532 0.2615 0.078 Uiso 0.884(2) 1 calc R U P A 1
C8_5 C 0.4914(3) 0.5544(3) 0.29650(17) 0.0439(11) Uani 0.884(2) 1 d D U P A 1
H8A_5 H 0.5152 0.5196 0.2732 0.066 Uiso 0.884(2) 1 calc R U P A 1
H8B_5 H 0.4542 0.5239 0.3145 0.066 Uiso 0.884(2) 1 calc R U P A 1
H8C_5 H 0.5296 0.5754 0.3180 0.066 Uiso 0.884(2) 1 calc R U P A 1
C11_5 C 0.3396(3) 0.8240(4) 0.25222(14) 0.0354(9) Uani 0.884(2) 1 d D U P A 1
H11_5 H 0.3569 0.7674 0.2503 0.043 Uiso 0.884(2) 1 calc R U P A 1
C12_5 C 0.3445(3) 0.8609(3) 0.20295(16) 0.0491(11) Uani 0.884(2) 1 d D U P A 1
H12A_5 H 0.3153 0.8287 0.1807 0.074 Uiso 0.884(2) 1 calc R U P A 1
H12B_5 H 0.3970 0.8626 0.1928 0.074 Uiso 0.884(2) 1 calc R U P A 1
H12C_5 H 0.3242 0.9152 0.2038 0.074 Uiso 0.884(2) 1 calc R U P A 1
C13_5 C 0.2578(3) 0.8247(3) 0.26831(14) 0.0374(10) Uani 0.884(2) 1 d D U P A 1
H13A_5 H 0.2279 0.7909 0.2474 0.056 Uiso 0.884(2) 1 calc R U P A 1
H13B_5 H 0.2386 0.8794 0.2672 0.056 Uiso 0.884(2) 1 calc R U P A 1
H13C_5 H 0.2546 0.8045 0.3006 0.056 Uiso 0.884(2) 1 calc R U P A 1
C1_6 C 0.4741(13) 0.6934(13) 0.3313(8) 0.0297(14) Uani 0.116(2) 1 d D U P A -1
N1_6 N 0.466(3) 0.750(2) 0.3001(12) 0.0286(13) Uani 0.116(2) 1 d D U P A -1
C2_6 C 0.5110(12) 0.7353(13) 0.2544(7) 0.0343(12) Uani 0.116(2) 1 d D U P A -1
C3_6 C 0.5706(16) 0.7967(15) 0.2526(11) 0.0368(16) Uani 0.116(2) 1 d D U P A -1
H3A_6 H 0.6068 0.7828 0.2280 0.055 Uiso 0.116(2) 1 calc R U P A -1
H3B_6 H 0.5961 0.7993 0.2831 0.055 Uiso 0.116(2) 1 calc R U P A -1
H3C_6 H 0.5481 0.8486 0.2454 0.055 Uiso 0.116(2) 1 calc R U P A -1
C4_6 C 0.4624(14) 0.7023(17) 0.2162(9) 0.038(2) Uani 0.116(2) 1 d D U P A -1
H4A_6 H 0.4923 0.6676 0.1957 0.057 Uiso 0.116(2) 1 calc R U P A -1
H4B_6 H 0.4415 0.7462 0.1975 0.057 Uiso 0.116(2) 1 calc R U P A -1
H4C_6 H 0.4214 0.6715 0.2302 0.057 Uiso 0.116(2) 1 calc R U P A -1
C5_6 C 0.5645(13) 0.6691(13) 0.2693(8) 0.0388(14) Uani 0.116(2) 1 d D U P A -1
H5A_6 H 0.5690 0.6287 0.2440 0.047 Uiso 0.116(2) 1 calc R U P A -1
H5B_6 H 0.6149 0.6910 0.2761 0.047 Uiso 0.116(2) 1 calc R U P A -1
C6_6 C 0.5316(12) 0.6325(11) 0.3128(8) 0.0395(13) Uani 0.116(2) 1 d D U P A -1
C7_6 C 0.501(2) 0.5489(15) 0.3110(14) 0.0411(19) Uani 0.116(2) 1 d D U P A -1
H7A_6 H 0.5342 0.5149 0.2925 0.062 Uiso 0.116(2) 1 calc R U P A -1
H7B_6 H 0.4509 0.5497 0.2962 0.062 Uiso 0.116(2) 1 calc R U P A -1
H7C_6 H 0.4963 0.5278 0.3431 0.062 Uiso 0.116(2) 1 calc R U P A -1
C8_6 C 0.5995(13) 0.6275(16) 0.3438(9) 0.043(2) Uani 0.116(2) 1 d D U P A -1
H8A_6 H 0.6390 0.5976 0.3275 0.065 Uiso 0.116(2) 1 calc R U P A -1
H8B_6 H 0.5864 0.6002 0.3732 0.065 Uiso 0.116(2) 1 calc R U P A -1
H8C_6 H 0.6175 0.6813 0.3509 0.065 Uiso 0.116(2) 1 calc R U P A -1
C11_6 C 0.331(2) 0.819(3) 0.2605(11) 0.0371(14) Uani 0.116(2) 1 d D U P A -1
H11_6 H 0.3479 0.7621 0.2631 0.044 Uiso 0.116(2) 1 calc R U P A -1
C12_6 C 0.325(2) 0.835(2) 0.2080(11) 0.0413(19) Uani 0.116(2) 1 d D U P A -1
H12A_6 H 0.2823 0.8055 0.1949 0.062 Uiso 0.116(2) 1 calc R U P A -1
H12B_6 H 0.3711 0.8186 0.1923 0.062 Uiso 0.116(2) 1 calc R U P A -1
H12C_6 H 0.3169 0.8925 0.2030 0.062 Uiso 0.116(2) 1 calc R U P A -1
C13_6 C 0.254(2) 0.822(3) 0.2849(11) 0.0358(19) Uani 0.116(2) 1 d D U P A -1
H13A_6 H 0.2599 0.8096 0.3185 0.054 Uiso 0.116(2) 1 calc R U P A -1
H13B_6 H 0.2204 0.7822 0.2705 0.054 Uiso 0.116(2) 1 calc R U P A -1
H13C_6 H 0.2322 0.8750 0.2813 0.054 Uiso 0.116(2) 1 calc R U P A -1
C9 C 0.44601(16) 0.83224(17) 0.31390(10) 0.0212(6) Uani 1 1 d . U . . .
C10 C 0.38812(17) 0.86754(19) 0.28761(10) 0.0254(6) Uani 1 1 d D U . . .
C14 C 0.37367(18) 0.94820(18) 0.29469(10) 0.0264(6) Uani 1 1 d . U . . .
H14 H 0.3343 0.9730 0.2775 0.032 Uiso 1 1 calc R U . . .
C15 C 0.41493(18) 0.99278(18) 0.32586(10) 0.0263(6) Uani 1 1 d . U . . .
H15 H 0.4048 1.0479 0.3298 0.032 Uiso 1 1 calc R U . . .
C16 C 0.47113(17) 0.95676(17) 0.35129(10) 0.0240(6) Uani 1 1 d . U . . .
H16 H 0.4997 0.9881 0.3726 0.029 Uiso 1 1 calc R U . . .
C17 C 0.48761(16) 0.87636(17) 0.34686(10) 0.0214(6) Uani 1 1 d . U . . .
C18 C 0.54673(18) 0.84277(19) 0.37978(12) 0.0303(7) Uani 1 1 d . U . . .
H18 H 0.5521 0.7845 0.3732 0.036 Uiso 1 1 calc R U . . .
C19 C 0.62339(19) 0.8826(2) 0.37227(14) 0.0422(9) Uani 1 1 d . U . . .
H19A H 0.6614 0.8549 0.3911 0.063 Uiso 1 1 calc R U . . .
H19B H 0.6207 0.9385 0.3821 0.063 Uiso 1 1 calc R U . . .
H19C H 0.6370 0.8799 0.3388 0.063 Uiso 1 1 calc R U . . .
C20 C 0.5222(2) 0.8530(2) 0.43106(12) 0.0372(8) Uani 1 1 d . U . . .
H20A H 0.5588 0.8273 0.4519 0.056 Uiso 1 1 calc R U . . .
H20B H 0.4729 0.8284 0.4356 0.056 Uiso 1 1 calc R U . . .
H20C H 0.5192 0.9099 0.4386 0.056 Uiso 1 1 calc R U . . .
C31_1 C 0.3316(2) 0.5689(3) 0.42142(19) 0.0242(8) Uani 0.884(2) 1 d D U P A 1
N3_1 N 0.2741(3) 0.5728(2) 0.44966(18) 0.0201(6) Uani 0.884(2) 1 d D U P A 1
C32_1 C 0.2429(2) 0.4909(2) 0.46499(13) 0.0255(7) Uani 0.884(2) 1 d D U P A 1
C33_1 C 0.1712(2) 0.4701(2) 0.43881(15) 0.0335(8) Uani 0.884(2) 1 d D U P A 1
H33A_1 H 0.1612 0.4130 0.4420 0.050 Uiso 0.884(2) 1 calc R U P A 1
H33B_1 H 0.1769 0.4836 0.4054 0.050 Uiso 0.884(2) 1 calc R U P A 1
H33C_1 H 0.1293 0.5004 0.4522 0.050 Uiso 0.884(2) 1 calc R U P A 1
C34_1 C 0.2280(2) 0.4897(2) 0.51766(14) 0.0365(8) Uani 0.884(2) 1 d D U P A 1
H34A_1 H 0.2490 0.4410 0.5313 0.055 Uiso 0.884(2) 1 calc R U P A 1
H34B_1 H 0.1738 0.4912 0.5233 0.055 Uiso 0.884(2) 1 calc R U P A 1
H34C_1 H 0.2516 0.5363 0.5323 0.055 Uiso 0.884(2) 1 calc R U P A 1
C35_1 C 0.3085(2) 0.4378(2) 0.45147(13) 0.0274(7) Uani 0.884(2) 1 d D U P A 1
H35A_1 H 0.2903 0.3853 0.4404 0.033 Uiso 0.884(2) 1 calc R U P A 1
H35B_1 H 0.3419 0.4294 0.4789 0.033 Uiso 0.884(2) 1 calc R U P A 1
C36_1 C 0.3504(2) 0.4810(3) 0.41195(16) 0.0273(7) Uani 0.884(2) 1 d D U P A 1
C37_1 C 0.3212(3) 0.4569(4) 0.36281(16) 0.0310(10) Uani 0.884(2) 1 d D U P A 1
H37A_1 H 0.3298 0.3998 0.3579 0.047 Uiso 0.884(2) 1 calc R U P A 1
H37B_1 H 0.3479 0.4873 0.3386 0.047 Uiso 0.884(2) 1 calc R U P A 1
H37C_1 H 0.2674 0.4681 0.3608 0.047 Uiso 0.884(2) 1 calc R U P A 1
C38_1 C 0.4340(2) 0.4625(2) 0.41566(16) 0.0347(9) Uani 0.884(2) 1 d D U P A 1
H38A_1 H 0.4420 0.4052 0.4115 0.052 Uiso 0.884(2) 1 calc R U P A 1
H38B_1 H 0.4524 0.4788 0.4468 0.052 Uiso 0.884(2) 1 calc R U P A 1
H38C_1 H 0.4612 0.4917 0.3911 0.052 Uiso 0.884(2) 1 calc R U P A 1
C41_1 C 0.3626(2) 0.6375(3) 0.5282(2) 0.0309(9) Uani 0.884(2) 1 d D U P A 1
H41_1 H 0.3735 0.5896 0.5084 0.037 Uiso 0.884(2) 1 calc R U P A 1
C42_1 C 0.3628(3) 0.6121(3) 0.58017(19) 0.0375(11) Uani 0.884(2) 1 d D U P A 1
H42A_1 H 0.4092 0.5831 0.5871 0.056 Uiso 0.884(2) 1 calc R U P A 1
H42B_1 H 0.3196 0.5776 0.5863 0.056 Uiso 0.884(2) 1 calc R U P A 1
H42C_1 H 0.3598 0.6595 0.6003 0.056 Uiso 0.884(2) 1 calc R U P A 1
C43_1 C 0.4252(3) 0.6987(3) 0.52053(19) 0.0381(10) Uani 0.884(2) 1 d D U P A 1
H43A_1 H 0.4736 0.6749 0.5289 0.057 Uiso 0.884(2) 1 calc R U P A 1
H43B_1 H 0.4161 0.7455 0.5404 0.057 Uiso 0.884(2) 1 calc R U P A 1
H43C_1 H 0.4260 0.7149 0.4873 0.057 Uiso 0.884(2) 1 calc R U P A 1
C31_2 C 0.318(2) 0.5693(17) 0.4187(14) 0.0249(12) Uani 0.116(2) 1 d D U P A -1
N3_2 N 0.272(3) 0.5767(15) 0.4540(14) 0.0234(13) Uani 0.116(2) 1 d D U P A -1
C32_2 C 0.2484(13) 0.4964(16) 0.4765(8) 0.0281(11) Uani 0.116(2) 1 d D U P A -1
C33_2 C 0.1646(11) 0.4920(15) 0.4770(10) 0.0314(15) Uani 0.116(2) 1 d D U P A
-1
H33A_2 H 0.1441 0.5419 0.4895 0.047 Uiso 0.116(2) 1 calc R U P A -1
H33B_2 H 0.1486 0.4475 0.4970 0.047 Uiso 0.116(2) 1 calc R U P A -1
H33C_2 H 0.1462 0.4836 0.4448 0.047 Uiso 0.116(2) 1 calc R U P A -1
C34_2 C 0.2818(15) 0.4868(15) 0.5257(8) 0.0290(18) Uani 0.116(2) 1 d D U P A -1
H34A_2 H 0.2456 0.4598 0.5462 0.044 Uiso 0.116(2) 1 calc R U P A -1
H34B_2 H 0.2935 0.5394 0.5388 0.044 Uiso 0.116(2) 1 calc DR U P A -1
H34C_2 H 0.3278 0.4550 0.5238 0.044 Uiso 0.116(2) 1 calc R U P A -1
C35_2 C 0.2777(14) 0.4365(13) 0.4414(9) 0.0288(13) Uani 0.116(2) 1 d D U P A -1
H35A_2 H 0.3001 0.3902 0.4578 0.035 Uiso 0.116(2) 1 calc R U P A -1
H35B_2 H 0.2368 0.4174 0.4207 0.035 Uiso 0.116(2) 1 calc R U P A -1
C36_2 C 0.3355(13) 0.4801(18) 0.4135(10) 0.0286(11) Uani 0.116(2) 1 d D U P A
-1
C37_2 C 0.337(2) 0.457(3) 0.3609(10) 0.0292(18) Uani 0.116(2) 1 d D U P A -1
H37A_2 H 0.3357 0.3988 0.3579 0.044 Uiso 0.116(2) 1 calc R U P A -1
H37B_2 H 0.3830 0.4774 0.3463 0.044 Uiso 0.116(2) 1 calc R U P A -1
H37C_2 H 0.2933 0.4799 0.3449 0.044 Uiso 0.116(2) 1 calc R U P A -1
C38_2 C 0.4158(14) 0.464(2) 0.4319(11) 0.0308(18) Uani 0.116(2) 1 d D U P A -1
H38A_2 H 0.4335 0.4125 0.4196 0.046 Uiso 0.116(2) 1 calc R U P A -1
H38B_2 H 0.4152 0.4619 0.4664 0.046 Uiso 0.116(2) 1 calc R U P A -1
H38C_2 H 0.4494 0.5064 0.4214 0.046 Uiso 0.116(2) 1 calc R U P A -1
C41_2 C 0.3678(13) 0.653(2) 0.5283(16) 0.0331(14) Uani 0.116(2) 1 d D U P A -1
H41_2 H 0.3884 0.6075 0.5098 0.040 Uiso 0.116(2) 1 calc DR U P A -1
C42_2 C 0.372(3) 0.636(2) 0.5815(15) 0.0339(19) Uani 0.116(2) 1 d D U P A -1
H42A_2 H 0.4122 0.6684 0.5956 0.051 Uiso 0.116(2) 1 calc R U P A -1
H42B_2 H 0.3831 0.5795 0.5865 0.051 Uiso 0.116(2) 1 calc DR U P A -1
H42C_2 H 0.3242 0.6495 0.5963 0.051 Uiso 0.116(2) 1 calc R U P A -1
C43_2 C 0.416(2) 0.7287(19) 0.5208(15) 0.0341(19) Uani 0.116(2) 1 d D U P A -1
H43A_2 H 0.4680 0.7171 0.5287 0.051 Uiso 0.116(2) 1 calc R U P A -1
H43B_2 H 0.3969 0.7715 0.5411 0.051 Uiso 0.116(2) 1 calc R U P A -1
H43C_2 H 0.4123 0.7453 0.4877 0.051 Uiso 0.116(2) 1 calc R U P A -1
C39 C 0.24628(16) 0.64476(16) 0.47392(10) 0.0202(6) Uani 1 1 d . U . . .
C40 C 0.28736(17) 0.67193(18) 0.51301(10) 0.0254(6) Uani 1 1 d D U . . .
C44 C 0.25771(19) 0.73528(18) 0.53851(11) 0.0306(7) Uani 1 1 d . U . . .
H44 H 0.2848 0.7553 0.5648 0.037 Uiso 1 1 calc R U . . .
C45 C 0.19047(19) 0.76968(18) 0.52674(11) 0.0298(7) Uani 1 1 d . U . . .
H45 H 0.1706 0.8117 0.5454 0.036 Uiso 1 1 calc R U . . .
C46 C 0.15211(16) 0.74291(17) 0.48777(10) 0.0247(6) Uani 1 1 d . U . . .
H46 H 0.1062 0.7679 0.4794 0.030 Uiso 1 1 calc R U . . .
C47 C 0.17848(16) 0.68048(16) 0.46041(10) 0.0203(6) Uani 1 1 d . U . . .
C48 C 0.13375(16) 0.65747(17) 0.41702(10) 0.0224(6) Uani 1 1 d . U . . .
H48 H 0.1585 0.6108 0.4016 0.027 Uiso 1 1 calc R U . . .
C49 C 0.1306(2) 0.72641(18) 0.38189(12) 0.0311(7) Uani 1 1 d . U . . .
H49A H 0.1059 0.7086 0.3529 0.047 Uiso 1 1 calc R U . . .
H49B H 0.1817 0.7442 0.3746 0.047 Uiso 1 1 calc R U . . .
H49C H 0.1022 0.7707 0.3956 0.047 Uiso 1 1 calc R U . . .
C50 C 0.05280(17) 0.63458(18) 0.42974(13) 0.0310(7) Uani 1 1 d . U . . .
H50A H 0.0259 0.6186 0.4011 0.046 Uiso 1 1 calc R U . . .
H50B H 0.0275 0.6804 0.4440 0.046 Uiso 1 1 calc R U . . .
H50C H 0.0533 0.5901 0.4522 0.046 Uiso 1 1 calc R U . . .
Se1_3 Se 0.33817(8) 0.75310(11) 0.39476(5) 0.01897(17) Uani 0.884(2) 1 d . U P
A 1
B1_3 B 0.3567(2) 0.6750(2) 0.34138(15) 0.0261(7) Uani 0.884(2) 1 d D U P A 1
C21_3 C 0.2827(2) 0.6423(3) 0.31884(16) 0.0275(8) Uani 0.884(2) 1 d D U P A 1
N2_3 N 0.2266(2) 0.62001(19) 0.30369(11) 0.0327(7) Uani 0.884(2) 1 d D U P A 1
B2_3 B 0.3782(2) 0.6402(2) 0.39820(16) 0.0253(7) Uani 0.884(2) 1 d . U P A 1
C51_3 C 0.4646(2) 0.6379(2) 0.40913(16) 0.0296(8) Uani 0.884(2) 1 d . U P A 1
N4_3 N 0.5278(2) 0.63885(19) 0.41627(14) 0.0393(8) Uani 0.884(2) 1 d . U P A 1
Se1_4 Se 0.3497(7) 0.7537(10) 0.4019(4) 0.0312(17) Uani 0.116(2) 1 d . U P A -1
B1_4 B 0.4308(15) 0.6785(17) 0.3798(9) 0.0276(13) Uani 0.116(2) 1 d D U P A -1
C21_4 C 0.4816(19) 0.652(2) 0.4220(11) 0.0307(15) Uani 0.116(2) 1 d D U P A -1
N2_4 N 0.5229(13) 0.6318(14) 0.4509(9) 0.0332(18) Uani 0.116(2) 1 d D U P A -1
B2_4 B 0.3425(19) 0.6415(17) 0.3778(12) 0.0253(11) Uani 0.116(2) 1 d . U P A -1
C51_4 C 0.305(2) 0.632(2) 0.3313(13) 0.0288(14) Uani 0.116(2) 1 d . U P A -1
N4_4 N 0.2705(18) 0.6181(17) 0.2992(10) 0.0309(18) Uani 0.116(2) 1 d . U P A -1


_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
C1_5 C1_6 1.14(3) . ?
C1_5 N1_6 1.30(5) . ?
C1_5 N1_5 1.323(7) . ?
C1_5 C6_5 1.546(5) . ?
C1_5 B1_3 1.585(5) . ?
N1_5 C1_6 1.28(2) . ?
N1_5 C9 1.454(5) . ?
N1_5 C2_5 1.536(5) . ?
N1_5 C2_6 1.58(2) . ?
C2_5 C2_6 0.62(2) . ?
C2_5 C3_6 1.25(2) . ?
C2_5 C5_6 1.28(2) . ?
C2_5 C5_5 1.511(5) . ?
C2_5 N1_6 1.52(3) . ?
C2_5 C3_5 1.532(6) . ?
C2_5 C4_5 1.534(5) . ?
C3_5 C5_6 1.35(3) . ?
C3_5 C6_6 1.95(2) . ?
C3_5 C8_6 1.96(3) . ?
C3_5 C3_6 1.98(3) . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
C4_5 C3_6 0.58(3) . ?
C4_5 C2_6 1.54(2) . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
C5_5 C2_6 1.18(2) . ?
C5_5 C4_6 1.20(3) . ?
C5_5 C5_6 1.30(2) . ?
C5_5 C6_5 1.529(5) . ?
C5_5 H5A_5 0.9900 . ?
C5_5 H5B_5 0.9900 . ?
C6_5 C8_5 1.504(6) . ?
C6_5 C7_5 1.536(6) . ?
C6_5 C6_6 1.83(2) . ?
C6_5 C7_6 1.87(4) . ?
C7_5 H7A_5 0.9800 . ?
C7_5 H7B_5 0.9800 . ?
C7_5 H7C_5 0.9800 . ?
C8_5 C6_6 1.56(2) . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C11_5 C12_6 1.30(3) . ?
C11_5 C10 1.513(5) . ?
C11_5 C13_5 1.529(6) . ?
C11_5 C12_5 1.531(5) . ?
C11_5 C13_6 1.79(4) . ?
C11_5 H11_5 1.0000 . ?
C12_5 C12_6 0.57(3) . ?
C12_5 C11_6 1.80(4) . ?
C12_5 H12A_5 0.9800 . ?
C12_5 H12B_5 0.9800 . ?
C12_5 H12C_5 0.9800 . ?
C13_5 C11_6 1.32(4) . ?
C13_5 H13A_5 0.9800 . ?
C13_5 H13B_5 0.9800 . ?
C13_5 H13C_5 0.9800 . ?
C1_6 N1_6 1.309(19) . ?
C1_6 C6_6 1.540(17) . ?
C1_6 B1_4 1.60(3) . ?
N1_6 C9 1.47(3) . ?
N1_6 C2_6 1.544(17) . ?
C2_6 C3_6 1.480(19) . ?
C2_6 C4_6 1.497(18) . ?
C2_6 C5_6 1.524(18) . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
C4_6 H4A_6 0.9800 . ?
C4_6 H4B_6 0.9800 . ?
C4_6 H4C_6 0.9800 . ?
C5_6 C6_6 1.496(17) . ?
C5_6 H5A_6 0.9900 . ?
C5_6 H5B_6 0.9900 . ?
C6_6 C8_6 1.498(18) . ?
C6_6 C7_6 1.509(18) . ?
C7_6 H7A_6 0.9800 . ?
C7_6 H7B_6 0.9800 . ?
C7_6 H7C_6 0.9800 . ?
C8_6 H8A_6 0.9800 . ?
C8_6 H8B_6 0.9800 . ?
C8_6 H8C_6 0.9800 . ?
C11_6 C12_6 1.518(19) . ?
C11_6 C10 1.520(19) . ?
C11_6 C13_6 1.538(19) . ?
C11_6 H11_6 1.0000 . ?
C12_6 H12A_6 0.9800 . ?
C12_6 H12B_6 0.9800 . ?
C12_6 H12C_6 0.9800 . ?
C13_6 H13A_6 0.9800 . ?
C13_6 H13B_6 0.9800 . ?
C13_6 H13C_6 0.9800 . ?
C9 C17 1.404(4) . ?
C9 C10 1.405(4) . ?
C10 C14 1.392(4) . ?
C14 C15 1.372(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.517(4) . ?
C18 C20 1.529(5) . ?
C18 C19 1.537(5) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C31_1 N3_1 1.304(4) . ?
C31_1 N3_2 1.41(3) . ?
C31_1 C36_2 1.51(3) . ?
C31_1 C36_1 1.535(4) . ?
C31_1 B2_3 1.599(6) . ?
C31_1 B2_4 1.75(3) . ?
N3_1 C31_2 1.18(3) . ?
N3_1 C39 1.476(5) . ?
N3_1 C32_1 1.545(4) . ?
N3_1 C32_2 1.56(3) . ?
C32_1 C35_2 1.29(2) . ?
C32_1 C33_2 1.44(2) . ?
C32_1 C34_1 1.517(5) . ?
C32_1 C33_1 1.518(5) . ?
C32_1 C35_1 1.520(5) . ?
C32_1 N3_2 1.56(3) . ?
C32_1 C34_2 1.86(2) . ?
C33_1 C33_2 1.15(3) . ?
C33_1 C32_2 1.80(2) . ?
C33_1 C35_2 1.98(3) . ?
C33_1 H33A_1 0.9800 . ?
C33_1 H33B_1 0.9800 . ?
C33_1 H33C_1 0.9800 . ?
C34_1 C34_2 0.99(3) . ?
C34_1 C32_2 1.23(2) . ?
C34_1 C33_2 1.62(2) . ?
C34_1 H34A_1 0.9800 . ?
C34_1 H34B_1 0.9800 . ?
C34_1 H34C_1 0.9800 . ?
C35_1 C35_2 0.62(3) . ?
C35_1 C36_2 1.38(3) . ?
C35_1 C36_1 1.529(5) . ?
C35_1 C32_2 1.62(2) . ?
C35_1 C38_2 2.04(3) . ?
C35_1 H35A_1 0.9900 . ?
C35_1 H35B_1 0.9900 . ?
C36_1 C38_2 1.33(3) . ?
C36_1 C37_2 1.52(3) . ?
C36_1 C38_1 1.527(5) . ?
C36_1 C37_1 1.542(5) . ?
C36_1 C31_2 1.60(3) . ?
C36_1 C35_2 1.71(2) . ?
C37_1 C36_2 1.51(3) . ?
C37_1 H37A_1 0.9800 . ?
C37_1 H37B_1 0.9800 . ?
C37_1 H37C_1 0.9800 . ?
C38_1 C38_2 0.56(3) . ?
C38_1 C36_2 1.78(2) . ?
C38_1 H38A_1 0.9800 . ?
C38_1 H38B_1 0.9800 . ?
C38_1 H38C_1 0.9800 . ?
C41_1 C42_2 1.52(5) . ?
C41_1 C40 1.523(5) . ?
C41_1 C43_1 1.533(5) . ?
C41_1 C42_1 1.534(5) . ?
C41_1 C43_2 1.81(3) . ?
C41_1 H41_1 1.0000 . ?
C42_1 C41_2 1.63(4) . ?
C42_1 H42A_1 0.9800 . ?
C42_1 H42B_1 0.9800 . ?
C42_1 H42C_1 0.9800 . ?
C43_1 C43_2 0.53(3) . ?
C43_1 C41_2 1.30(3) . ?
C43_1 H43A_1 0.9800 . ?
C43_1 H43B_1 0.9800 . ?
C43_1 H43C_1 0.9800 . ?
C31_2 N3_2 1.296(18) . ?
C31_2 C36_2 1.538(17) . ?
C31_2 B2_3 1.71(3) . ?
C31_2 B2_4 1.73(4) . ?
N3_2 C39 1.36(3) . ?
N3_2 C32_2 1.550(17) . ?
C32_2 C33_2 1.498(18) . ?
C32_2 C35_2 1.508(17) . ?
C32_2 C34_2 1.526(18) . ?
C33_2 H33A_2 0.9800 . ?
C33_2 H33B_2 0.9800 . ?
C33_2 H33C_2 0.9800 . ?
C34_2 H34A_2 0.9800 . ?
C34_2 H34B_2 0.9800 . ?
C34_2 H34C_2 0.9800 . ?
C35_2 C36_2 1.493(17) . ?
C35_2 H35A_2 0.9900 . ?
C35_2 H35B_2 0.9900 . ?
C36_2 C37_2 1.543(17) . ?
C36_2 C38_2 1.548(18) . ?
C37_2 H37A_2 0.9800 . ?
C37_2 H37B_2 0.9800 . ?
C37_2 H37C_2 0.9800 . ?
C38_2 H38A_2 0.9800 . ?
C38_2 H38B_2 0.9800 . ?
C38_2 H38C_2 0.9800 . ?
C41_2 C40 1.530(19) . ?
C41_2 C42_2 1.539(19) . ?
C41_2 C43_2 1.541(19) . ?
C41_2 H41_2 1.0000 . ?
C42_2 H42A_2 0.9800 . ?
C42_2 H42B_2 0.9800 . ?
C42_2 H42C_2 0.9800 . ?
C43_2 H43A_2 0.9800 . ?
C43_2 H43B_2 0.9800 . ?
C43_2 H43C_2 0.9800 . ?
C39 C47 1.403(4) . ?
C39 C40 1.405(4) . ?
C40 C44 1.390(4) . ?
C44 C45 1.372(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.375(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.386(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.517(4) . ?
C48 C49 1.528(4) . ?
C48 C50 1.537(4) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
Se1_3 B2_4 1.94(3) . ?
Se1_3 B2_3 2.027(4) . ?
Se1_3 B1_3 2.030(4) . ?
Se1_3 B1_4 2.12(3) . ?
B1_3 B2_4 1.20(3) . ?
B1_3 C51_4 1.21(4) . ?
B1_3 C21_3 1.566(6) . ?
B1_3 B1_4 1.72(2) . ?
B1_3 B2_3 1.757(6) . ?
B1_3 Se1_4 2.169(15) . ?
C21_3 C51_4 0.55(4) . ?
C21_3 N4_4 0.72(3) . ?
C21_3 N2_3 1.151(5) . ?
C21_3 B2_4 1.98(4) . ?
N2_3 N4_4 0.79(3) . ?
N2_3 C51_4 1.61(4) . ?
B2_3 B2_4 0.86(4) . ?
B2_3 B1_4 1.25(3) . ?
B2_3 C51_3 1.571(6) . ?
B2_3 C21_4 1.97(3) . ?
B2_3 Se1_4 1.974(18) . ?
C51_3 C21_4 0.53(3) . ?
C51_3 N4_3 1.146(5) . ?
C51_3 B1_4 1.23(2) . ?
C51_3 N2_4 1.58(2) . ?
N4_3 C21_4 0.87(4) . ?
N4_3 N2_4 0.99(2) . ?
Se1_4 B2_4 2.01(3) . ?
Se1_4 B1_4 2.02(3) . ?
B1_4 C21_4 1.566(8) . ?
B1_4 B2_4 1.69(4) . ?
C21_4 N2_4 1.151(7) . ?
B2_4 C51_4 1.49(5) . ?
C51_4 N4_4 1.12(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
C1_6 C1_5 N1_6 64(2) . . ?
C1_6 C1_5 N1_5 61.9(12) . . ?
N1_6 C1_5 N1_5 3(2) . . ?
C1_6 C1_5 C6_5 101.6(10) . . ?
N1_6 C1_5 C6_5 107.6(11) . . ?
N1_5 C1_5 C6_5 109.0(3) . . ?
C1_6 C1_5 B1_3 101.9(10) . . ?
N1_6 C1_5 B1_3 128.4(11) . . ?
N1_5 C1_5 B1_3 127.0(3) . . ?
C6_5 C1_5 B1_3 123.9(3) . . ?
C1_6 N1_5 C1_5 52.1(12) . . ?
C1_6 N1_5 C9 125.8(10) . . ?
C1_5 N1_5 C9 125.8(4) . . ?
C1_6 N1_5 C2_5 102.4(9) . . ?
C1_5 N1_5 C2_5 113.6(4) . . ?
C9 N1_5 C2_5 118.2(4) . . ?
C1_6 N1_5 C2_6 112.4(12) . . ?
C1_5 N1_5 C2_6 102.7(10) . . ?
C9 N1_5 C2_6 118.9(9) . . ?
C2_5 N1_5 C2_6 22.7(8) . . ?
C2_6 C2_5 C3_6 99(2) . . ?
C2_6 C2_5 C5_6 101(2) . . ?
C3_6 C2_5 C5_6 120.4(18) . . ?
C2_6 C2_5 C5_5 47(2) . . ?
C3_6 C2_5 C5_5 123.6(16) . . ?
C5_6 C2_5 C5_5 54.9(12) . . ?
C2_6 C2_5 N1_6 80(3) . . ?
C3_6 C2_5 N1_6 121.7(18) . . ?
C5_6 C2_5 N1_6 116.7(15) . . ?
C5_5 C2_5 N1_6 98(2) . . ?
C2_6 C2_5 C3_5 157(2) . . ?
C3_6 C2_5 C3_5 90.0(14) . . ?
C5_6 C2_5 C3_5 56.6(12) . . ?
C5_5 C2_5 C3_5 111.5(3) . . ?
N1_6 C2_5 C3_5 112.4(17) . . ?
C2_6 C2_5 C4_5 79(2) . . ?
C3_6 C2_5 C4_5 21.2(14) . . ?
C5_6 C2_5 C4_5 131.8(9) . . ?
C5_5 C2_5 C4_5 112.2(3) . . ?
N1_6 C2_5 C4_5 111.0(11) . . ?
C3_5 C2_5 C4_5 111.2(3) . . ?
C2_6 C2_5 N1_5 83(2) . . ?
C3_6 C2_5 N1_5 121.4(16) . . ?
C5_6 C2_5 N1_5 116.4(9) . . ?
C5_5 C2_5 N1_5 99.8(4) . . ?
N1_6 C2_5 N1_5 2(2) . . ?
C3_5 C2_5 N1_5 110.2(4) . . ?
C4_5 C2_5 N1_5 111.5(3) . . ?
C5_6 C3_5 C2_5 52.2(9) . . ?
C5_6 C3_5 C6_6 49.9(8) . . ?
C2_5 C3_5 C6_6 75.7(7) . . ?
C5_6 C3_5 C8_6 86.4(11) . . ?
C2_5 C3_5 C8_6 120.2(7) . . ?
C6_6 C3_5 C8_6 45.0(6) . . ?
C5_6 C3_5 C3_6 80.1(11) . . ?
C2_5 C3_5 C3_6 39.3(7) . . ?
C6_6 C3_5 C3_6 114.9(9) . . ?
C8_6 C3_5 C3_6 159.2(10) . . ?
C5_6 C3_5 H3A_5 76.7 . . ?
C2_5 C3_5 H3A_5 109.5 . . ?
C6_6 C3_5 H3A_5 107.9 . . ?
C8_6 C3_5 H3A_5 97.4 . . ?
C3_6 C3_5 H3A_5 94.8 . . ?
C5_6 C3_5 H3B_5 84.1 . . ?
C2_5 C3_5 H3B_5 109.5 . . ?
C6_6 C3_5 H3B_5 37.2 . . ?
C8_6 C3_5 H3B_5 13.3 . . ?
C3_6 C3_5 H3B_5 147.1 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
C5_6 C3_5 H3C_5 161.0 . . ?
C2_5 C3_5 H3C_5 109.5 . . ?
C6_6 C3_5 H3C_5 137.5 . . ?
C8_6 C3_5 H3C_5 109.9 . . ?
C3_6 C3_5 H3C_5 81.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
C3_6 C4_5 C2_5 51(2) . . ?
C3_6 C4_5 C2_6 73(2) . . ?
C2_5 C4_5 C2_6 23.1(8) . . ?
C3_6 C4_5 H4A_5 83.1 . . ?
C2_5 C4_5 H4A_5 109.5 . . ?
C2_6 C4_5 H4A_5 110.6 . . ?
C3_6 C4_5 H4B_5 78.9 . . ?
C2_5 C4_5 H4B_5 109.5 . . ?
C2_6 C4_5 H4B_5 127.0 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
C3_6 C4_5 H4C_5 160.3 . . ?
C2_5 C4_5 H4C_5 109.5 . . ?
C2_6 C4_5 H4C_5 88.1 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C2_6 C5_5 C4_6 78.2(13) . . ?
C2_6 C5_5 C5_6 75.7(12) . . ?
C4_6 C5_5 C5_6 152.7(16) . . ?
C2_6 C5_5 C2_5 22.4(10) . . ?
C4_6 C5_5 C2_5 100.5(12) . . ?
C5_6 C5_5 C2_5 53.4(10) . . ?
C2_6 C5_5 C6_5 109.1(11) . . ?
C4_6 C5_5 C6_5 98.4(14) . . ?
C5_6 C5_5 C6_5 97.6(9) . . ?
C2_5 C5_5 C6_5 107.0(3) . . ?
C2_6 C5_5 H5A_5 126.8 . . ?
C4_6 C5_5 H5A_5 128.3 . . ?
C5_6 C5_5 H5A_5 64.9 . . ?
C2_5 C5_5 H5A_5 110.3 . . ?
C6_5 C5_5 H5A_5 110.3 . . ?
C2_6 C5_5 H5B_5 89.3 . . ?
C4_6 C5_5 H5B_5 19.8 . . ?
C5_6 C5_5 H5B_5 151.5 . . ?
C2_5 C5_5 H5B_5 110.3 . . ?
C6_5 C5_5 H5B_5 110.3 . . ?
H5A_5 C5_5 H5B_5 108.6 . . ?
C8_5 C6_5 C5_5 111.9(4) . . ?
C8_5 C6_5 C7_5 107.4(4) . . ?
C5_5 C6_5 C7_5 110.3(4) . . ?
C8_5 C6_5 C1_5 113.0(4) . . ?
C5_5 C6_5 C1_5 102.1(3) . . ?
C7_5 C6_5 C1_5 112.2(3) . . ?
C8_5 C6_5 C6_6 54.9(7) . . ?
C5_5 C6_5 C6_6 80.5(6) . . ?
C7_5 C6_5 C6_6 162.3(7) . . ?
C1_5 C6_5 C6_6 77.7(6) . . ?
C8_5 C6_5 C7_6 9.3(12) . . ?
C5_5 C6_5 C7_6 113.4(12) . . ?
C7_5 C6_5 C7_6 114.2(9) . . ?
C1_5 C6_5 C7_6 103.9(12) . . ?
C6_6 C6_5 C7_6 48.2(8) . . ?
C6_5 C7_5 H7A_5 109.5 . . ?
C6_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
C6_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?
C6_5 C8_5 C6_6 73.2(8) . . ?
C6_5 C8_5 H8A_5 109.5 . . ?
C6_6 C8_5 H8A_5 120.0 . . ?
C6_5 C8_5 H8B_5 109.5 . . ?
C6_6 C8_5 H8B_5 126.4 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
C6_5 C8_5 H8C_5 109.5 . . ?
C6_6 C8_5 H8C_5 36.4 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
C12_6 C11_5 C10 133.5(17) . . ?
C12_6 C11_5 C13_5 95.3(18) . . ?
C10 C11_5 C13_5 110.1(4) . . ?
C12_6 C11_5 C12_5 21.4(16) . . ?
C10 C11_5 C12_5 112.2(4) . . ?
C13_5 C11_5 C12_5 108.8(4) . . ?
C12_6 C11_5 C13_6 109(2) . . ?
C10 C11_5 C13_6 98.9(14) . . ?
C13_5 C11_5 C13_6 14.0(13) . . ?
C12_5 C11_5 C13_6 122.0(15) . . ?
C12_6 C11_5 H11_5 98.6 . . ?
C10 C11_5 H11_5 108.6 . . ?
C13_5 C11_5 H11_5 108.6 . . ?
C12_5 C11_5 H11_5 108.6 . . ?
C13_6 C11_5 H11_5 105.7 . . ?
C12_6 C12_5 C11_5 55(4) . . ?
C12_6 C12_5 C11_6 53(4) . . ?
C11_5 C12_5 C11_6 4.6(14) . . ?
C12_6 C12_5 H12A_5 54.7 . . ?
C11_5 C12_5 H12A_5 109.5 . . ?
C11_6 C12_5 H12A_5 107.1 . . ?
C12_6 C12_5 H12B_5 132.8 . . ?
C11_5 C12_5 H12B_5 109.5 . . ?
C11_6 C12_5 H12B_5 114.1 . . ?
H12A_5 C12_5 H12B_5 109.5 . . ?
C12_6 C12_5 H12C_5 117.7 . . ?
C11_5 C12_5 H12C_5 109.5 . . ?
C11_6 C12_5 H12C_5 107.1 . . ?
H12A_5 C12_5 H12C_5 109.5 . . ?
H12B_5 C12_5 H12C_5 109.5 . . ?
C11_6 C13_5 C11_5 8.6(18) . . ?
C11_6 C13_5 H13A_5 112.9 . . ?
C11_5 C13_5 H13A_5 109.5 . . ?
C11_6 C13_5 H13B_5 114.3 . . ?
C11_5 C13_5 H13B_5 109.5 . . ?
H13A_5 C13_5 H13B_5 109.5 . . ?
C11_6 C13_5 H13C_5 100.9 . . ?
C11_5 C13_5 H13C_5 109.5 . . ?
H13A_5 C13_5 H13C_5 109.5 . . ?
H13B_5 C13_5 H13C_5 109.5 . . ?
C1_5 C1_6 N1_5 65.9(13) . . ?
C1_5 C1_6 N1_6 64(3) . . ?
N1_5 C1_6 N1_6 3(3) . . ?
C1_5 C1_6 C6_6 104.1(17) . . ?
N1_5 C1_6 C6_6 110.1(14) . . ?
N1_6 C1_6 C6_6 109.2(16) . . ?
C1_5 C1_6 B1_4 98.7(17) . . ?
N1_5 C1_6 B1_4 129.1(17) . . ?
N1_6 C1_6 B1_4 129.9(18) . . ?
C6_6 C1_6 B1_4 120.8(18) . . ?
C1_5 N1_6 C1_6 51.9(17) . . ?
C1_5 N1_6 C9 126(2) . . ?
C1_6 N1_6 C9 122(3) . . ?
C1_5 N1_6 C2_5 116(2) . . ?
C1_6 N1_6 C2_5 102(2) . . ?
C9 N1_6 C2_5 118(3) . . ?
C1_5 N1_6 C2_6 106(3) . . ?
C1_6 N1_6 C2_6 112.9(17) . . ?
C9 N1_6 C2_6 120(2) . . ?
C2_5 N1_6 C2_6 23.2(8) . . ?
C2_5 C2_6 C5_5 111(3) . . ?
C2_5 C2_6 C3_6 57(2) . . ?
C5_5 C2_6 C3_6 133(2) . . ?
C2_5 C2_6 C4_6 162(3) . . ?
C5_5 C2_6 C4_6 51.6(14) . . ?
C3_6 C2_6 C4_6 130.4(19) . . ?
C2_5 C2_6 C5_6 55(2) . . ?
C5_5 C2_6 C5_6 55.9(14) . . ?
C3_6 C2_6 C5_6 93.9(16) . . ?
C4_6 C2_6 C5_6 107.1(19) . . ?
C2_5 C2_6 C4_5 78(2) . . ?
C5_5 C2_6 C4_5 136.6(18) . . ?
C3_6 C2_6 C4_5 22.1(12) . . ?
C4_6 C2_6 C4_5 112.2(16) . . ?
C5_6 C2_6 C4_5 113.9(15) . . ?
C2_5 C2_6 N1_6 77(3) . . ?
C5_5 C2_6 N1_6 114(2) . . ?
C3_6 C2_6 N1_6 107(2) . . ?
C4_6 C2_6 N1_6 112(2) . . ?
C5_6 C2_6 N1_6 102.2(15) . . ?
C4_5 C2_6 N1_6 109.5(19) . . ?
C2_5 C2_6 N1_5 75(2) . . ?
C5_5 C2_6 N1_5 114.6(16) . . ?
C3_6 C2_6 N1_5 105.4(19) . . ?
C4_6 C2_6 N1_5 113.5(18) . . ?
C5_6 C2_6 N1_5 101.0(13) . . ?
C4_5 C2_6 N1_5 108.7(15) . . ?
N1_6 C2_6 N1_5 2(2) . . ?
C4_5 C3_6 C2_5 108(3) . . ?
C4_5 C3_6 C2_6 85(3) . . ?
C2_5 C3_6 C2_6 24.3(9) . . ?
C4_5 C3_6 C3_5 158(3) . . ?
C2_5 C3_6 C3_5 50.7(10) . . ?
C2_6 C3_6 C3_5 73.8(11) . . ?
C4_5 C3_6 H3A_6 93.1 . . ?
C2_5 C3_6 H3A_6 114.8 . . ?
C2_6 C3_6 H3A_6 109.5 . . ?
C3_5 C3_6 H3A_6 96.0 . . ?
C4_5 C3_6 H3B_6 146.2 . . ?
C2_5 C3_6 H3B_6 85.7 . . ?
C2_6 C3_6 H3B_6 109.5 . . ?
C3_5 C3_6 H3B_6 45.9 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
C4_5 C3_6 H3C_6 37.4 . . ?
C2_5 C3_6 H3C_6 124.5 . . ?
C2_6 C3_6 H3C_6 109.5 . . ?
C3_5 C3_6 H3C_6 150.6 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
C5_5 C4_6 C2_6 50.3(12) . . ?
C5_5 C4_6 H4A_6 72.7 . . ?
C2_6 C4_6 H4A_6 109.5 . . ?
C5_5 C4_6 H4B_6 156.1 . . ?
C2_6 C4_6 H4B_6 109.5 . . ?
H4A_6 C4_6 H4B_6 109.5 . . ?
C5_5 C4_6 H4C_6 91.3 . . ?
C2_6 C4_6 H4C_6 109.5 . . ?
H4A_6 C4_6 H4C_6 109.5 . . ?
H4B_6 C4_6 H4C_6 109.5 . . ?
C2_5 C5_6 C5_5 71.7(11) . . ?
C2_5 C5_6 C3_5 71.2(13) . . ?
C5_5 C5_6 C3_5 142.9(17) . . ?
C2_5 C5_6 C6_6 102.2(14) . . ?
C5_5 C5_6 C6_6 102.2(16) . . ?
C3_5 C5_6 C6_6 86.4(15) . . ?
C2_5 C5_6 C2_6 23.4(9) . . ?
C5_5 C5_6 C2_6 48.4(11) . . ?
C3_5 C5_6 C2_6 94.5(15) . . ?
C6_6 C5_6 C2_6 106.4(14) . . ?
C2_5 C5_6 H5A_6 131.6 . . ?
C5_5 C5_6 H5A_6 67.3 . . ?
C3_5 C5_6 H5A_6 143.2 . . ?
C6_6 C5_6 H5A_6 110.4 . . ?
C2_6 C5_6 H5A_6 110.4 . . ?
C2_5 C5_6 H5B_6 91.4 . . ?
C5_5 C5_6 H5B_6 145.8 . . ?
C3_5 C5_6 H5B_6 35.2 . . ?
C6_6 C5_6 H5B_6 110.4 . . ?
C2_6 C5_6 H5B_6 110.4 . . ?
H5A_6 C5_6 H5B_6 108.6 . . ?
C5_6 C6_6 C8_6 101.0(16) . . ?
C5_6 C6_6 C7_6 120(2) . . ?
C8_6 C6_6 C7_6 105.3(19) . . ?
C5_6 C6_6 C1_6 105.6(13) . . ?
C8_6 C6_6 C1_6 112.1(18) . . ?
C7_6 C6_6 C1_6 113(2) . . ?
C5_6 C6_6 C8_5 106.2(16) . . ?
C8_6 C6_6 C8_5 119.8(16) . . ?
C7_6 C6_6 C8_5 16.8(16) . . ?
C1_6 C6_6 C8_5 110.5(16) . . ?
C5_6 C6_6 C6_5 79.2(13) . . ?
C8_6 C6_6 C6_5 170.7(16) . . ?
C7_6 C6_6 C6_5 67.1(17) . . ?
C1_6 C6_6 C6_5 76.6(13) . . ?
C8_5 C6_6 C6_5 51.9(8) . . ?
C5_6 C6_6 C3_5 43.7(11) . . ?
C8_6 C6_6 C3_5 67.8(12) . . ?
C7_6 C6_6 C3_5 154.7(19) . . ?
C1_6 C6_6 C3_5 92.2(12) . . ?
C8_5 C6_6 C3_5 147.8(13) . . ?
C6_5 C6_6 C3_5 116.5(10) . . ?
C6_6 C7_6 C6_5 64.7(14) . . ?
C6_6 C7_6 H7A_6 109.5 . . ?
C6_5 C7_6 H7A_6 110.1 . . ?
C6_6 C7_6 H7B_6 109.5 . . ?
C6_5 C7_6 H7B_6 47.5 . . ?
H7A_6 C7_6 H7B_6 109.5 . . ?
C6_6 C7_6 H7C_6 109.5 . . ?
C6_5 C7_6 H7C_6 139.4 . . ?
H7A_6 C7_6 H7C_6 109.5 . . ?
H7B_6 C7_6 H7C_6 109.5 . . ?
C6_6 C8_6 C3_5 67.2(11) . . ?
C6_6 C8_6 H8A_6 109.5 . . ?
C3_5 C8_6 H8A_6 92.6 . . ?
C6_6 C8_6 H8B_6 109.5 . . ?
C3_5 C8_6 H8B_6 156.9 . . ?
H8A_6 C8_6 H8B_6 109.5 . . ?
C6_6 C8_6 H8C_6 109.5 . . ?
C3_5 C8_6 H8C_6 54.6 . . ?
H8A_6 C8_6 H8C_6 109.5 . . ?
H8B_6 C8_6 H8C_6 109.5 . . ?
C13_5 C11_6 C12_6 95(2) . . ?
C13_5 C11_6 C10 122(3) . . ?
C12_6 C11_6 C10 116(3) . . ?
C13_5 C11_6 C13_6 17.3(14) . . ?
C12_6 C11_6 C13_6 112(2) . . ?
C10 C11_6 C13_6 111(3) . . ?
C13_5 C11_6 C12_5 105(3) . . ?
C12_6 C11_6 C12_5 17.5(15) . . ?
C10 C11_6 C12_5 99.0(18) . . ?
C13_6 C11_6 C12_5 121(3) . . ?
C13_5 C11_6 H11_6 111.1 . . ?
C12_6 C11_6 H11_6 105.6 . . ?
C10 C11_6 H11_6 105.6 . . ?
C13_6 C11_6 H11_6 105.6 . . ?
C12_5 C11_6 H11_6 113.7 . . ?
C12_5 C12_6 C11_5 103(4) . . ?
C12_5 C12_6 C11_6 110(5) . . ?
C11_5 C12_6 C11_6 8.0(13) . . ?
C12_5 C12_6 H12A_6 139.5 . . ?
C11_5 C12_6 H12A_6 116.8 . . ?
C11_6 C12_6 H12A_6 109.5 . . ?
C12_5 C12_6 H12B_6 65.4 . . ?
C11_5 C12_6 H12B_6 103.0 . . ?
C11_6 C12_6 H12B_6 109.5 . . ?
H12A_6 C12_6 H12B_6 109.5 . . ?
C12_5 C12_6 H12C_6 46.9 . . ?
C11_5 C12_6 H12C_6 108.3 . . ?
C11_6 C12_6 H12C_6 109.5 . . ?
H12A_6 C12_6 H12C_6 109.5 . . ?
H12B_6 C12_6 H12C_6 109.5 . . ?
C11_6 C13_6 C11_5 5.4(18) . . ?
C11_6 C13_6 H13A_6 109.5 . . ?
C11_5 C13_6 H13A_6 114.5 . . ?
C11_6 C13_6 H13B_6 109.5 . . ?
C11_5 C13_6 H13B_6 108.6 . . ?
H13A_6 C13_6 H13B_6 109.5 . . ?
C11_6 C13_6 H13C_6 109.5 . . ?
C11_5 C13_6 H13C_6 105.2 . . ?
H13A_6 C13_6 H13C_6 109.5 . . ?
H13B_6 C13_6 H13C_6 109.5 . . ?
C17 C9 C10 121.3(3) . . ?
C17 C9 N1_5 120.4(4) . . ?
C10 C9 N1_5 117.9(4) . . ?
C17 C9 N1_6 123(2) . . ?
C10 C9 N1_6 115(2) . . ?
N1_5 C9 N1_6 2(2) . . ?
C14 C10 C9 118.0(3) . . ?
C14 C10 C11_5 117.4(4) . . ?
C9 C10 C11_5 124.7(4) . . ?
C14 C10 C11_6 118(2) . . ?
C9 C10 C11_6 122(2) . . ?
C11_5 C10 C11_6 11.2(14) . . ?
C15 C14 C10 121.6(3) . . ?
C15 C14 H14 119.2 . . ?
C10 C14 H14 119.2 . . ?
C14 C15 C16 119.3(3) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C17 122.3(3) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C16 C17 C9 117.5(3) . . ?
C16 C17 C18 116.9(3) . . ?
C9 C17 C18 125.5(3) . . ?
C17 C18 C20 110.2(3) . . ?
C17 C18 C19 111.8(3) . . ?
C20 C18 C19 109.7(3) . . ?
C17 C18 H18 108.4 . . ?
C20 C18 H18 108.4 . . ?
C19 C18 H18 108.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3_1 C31_1 N3_2 4(2) . . ?
N3_1 C31_1 C36_2 100.2(9) . . ?
N3_2 C31_1 C36_2 102.9(14) . . ?
N3_1 C31_1 C36_1 109.1(3) . . ?
N3_2 C31_1 C36_1 111.5(11) . . ?
C36_2 C31_1 C36_1 10.1(9) . . ?
N3_1 C31_1 B2_3 128.6(4) . . ?
N3_2 C31_1 B2_3 126.2(11) . . ?
C36_2 C31_1 B2_3 130.8(9) . . ?
C36_1 C31_1 B2_3 122.2(3) . . ?
N3_1 C31_1 B2_4 119.2(11) . . ?
N3_2 C31_1 B2_4 118.8(18) . . ?
C36_2 C31_1 B2_4 125.3(15) . . ?
C36_1 C31_1 B2_4 121.4(10) . . ?
B2_3 C31_1 B2_4 29.4(11) . . ?
C31_2 N3_1 C31_1 10(2) . . ?
C31_2 N3_1 C39 127.7(15) . . ?
C31_1 N3_1 C39 126.3(4) . . ?
C31_2 N3_1 C32_1 113.9(15) . . ?
C31_1 N3_1 C32_1 114.3(3) . . ?
C39 N3_1 C32_1 118.4(3) . . ?
C31_2 N3_1 C32_2 121.3(18) . . ?
C31_1 N3_1 C32_2 119.3(10) . . ?
C39 N3_1 C32_2 110.2(9) . . ?
C32_1 N3_1 C32_2 13.1(9) . . ?
C35_2 C32_1 C33_2 126.8(15) . . ?
C35_2 C32_1 C34_1 125.8(12) . . ?
C33_2 C32_1 C34_1 66.2(11) . . ?
C35_2 C32_1 C33_1 89.4(13) . . ?
C33_2 C32_1 C33_1 45.7(11) . . ?
C34_1 C32_1 C33_1 109.4(3) . . ?
C35_2 C32_1 C35_1 23.7(12) . . ?
C33_2 C32_1 C35_1 144.6(11) . . ?
C34_1 C32_1 C35_1 112.1(3) . . ?
C33_1 C32_1 C35_1 113.0(3) . . ?
C35_2 C32_1 N3_1 108.1(10) . . ?
C33_2 C32_1 N3_1 113.9(11) . . ?
C34_1 C32_1 N3_1 110.6(3) . . ?
C33_1 C32_1 N3_1 111.7(4) . . ?
C35_1 C32_1 N3_1 99.9(3) . . ?
C35_2 C32_1 N3_2 112.7(15) . . ?
C33_2 C32_1 N3_2 111.2(17) . . ?
C34_1 C32_1 N3_2 105.5(14) . . ?
C33_1 C32_1 N3_2 113(2) . . ?
C35_1 C32_1 N3_2 103.3(15) . . ?
N3_1 C32_1 N3_2 5.2(14) . . ?
C35_2 C32_1 C34_2 105.9(15) . . ?
C33_2 C32_1 C34_2 98.3(13) . . ?
C34_1 C32_1 C34_2 32.0(8) . . ?
C33_1 C32_1 C34_2 139.4(9) . . ?
C35_1 C32_1 C34_2 85.7(9) . . ?
N3_1 C32_1 C34_2 99.2(9) . . ?
N3_2 C32_1 C34_2 95.4(18) . . ?
C33_2 C33_1 C32_1 63.4(11) . . ?
C33_2 C33_1 C32_2 56.0(10) . . ?
C32_1 C33_1 C32_2 7.5(7) . . ?
C33_2 C33_1 C35_2 98.9(12) . . ?
C32_1 C33_1 C35_2 40.6(7) . . ?
C32_2 C33_1 C35_2 46.7(7) . . ?
C33_2 C33_1 H33A_1 101.9 . . ?
C32_1 C33_1 H33A_1 109.5 . . ?
C32_2 C33_1 H33A_1 109.0 . . ?
C35_2 C33_1 H33A_1 83.8 . . ?
C33_2 C33_1 H33B_1 148.1 . . ?
C32_1 C33_1 H33B_1 109.5 . . ?
C32_2 C33_1 H33B_1 116.1 . . ?
C35_2 C33_1 H33B_1 90.2 . . ?
H33A_1 C33_1 H33B_1 109.5 . . ?
C33_2 C33_1 H33C_1 52.5 . . ?
C32_1 C33_1 H33C_1 109.5 . . ?
C32_2 C33_1 H33C_1 103.1 . . ?
C35_2 C33_1 H33C_1 149.7 . . ?
H33A_1 C33_1 H33C_1 109.5 . . ?
H33B_1 C33_1 H33C_1 109.5 . . ?
C34_2 C34_1 C32_2 86.3(15) . . ?
C34_2 C34_1 C32_1 93.4(14) . . ?
C32_2 C34_1 C32_1 8.6(12) . . ?
C34_2 C34_1 C33_2 147.9(16) . . ?
C32_2 C34_1 C33_2 61.8(11) . . ?
C32_1 C34_1 C33_2 54.5(9) . . ?
C34_2 C34_1 H34A_1 59.6 . . ?
C32_2 C34_1 H34A_1 109.8 . . ?
C32_1 C34_1 H34A_1 109.5 . . ?
C33_2 C34_1 H34A_1 124.7 . . ?
C34_2 C34_1 H34B_1 157.1 . . ?
C32_2 C34_1 H34B_1 116.5 . . ?
C32_1 C34_1 H34B_1 109.5 . . ?
C33_2 C34_1 H34B_1 55.0 . . ?
H34A_1 C34_1 H34B_1 109.5 . . ?
C34_2 C34_1 H34C_1 61.6 . . ?
C32_2 C34_1 H34C_1 101.7 . . ?
C32_1 C34_1 H34C_1 109.5 . . ?
C33_2 C34_1 H34C_1 125.8 . . ?
H34A_1 C34_1 H34C_1 109.5 . . ?
H34B_1 C34_1 H34C_1 109.5 . . ?
C35_2 C35_1 C36_2 88(2) . . ?
C35_2 C35_1 C32_1 57(2) . . ?
C36_2 C35_1 C32_1 99.6(11) . . ?
C35_2 C35_1 C36_1 97(2) . . ?
C36_2 C35_1 C36_1 8.7(12) . . ?
C32_1 C35_1 C36_1 106.5(3) . . ?
C35_2 C35_1 C32_2 69(2) . . ?
C36_2 C35_1 C32_2 105.2(15) . . ?
C32_1 C35_1 C32_2 12.5(8) . . ?
C36_1 C35_1 C32_2 110.9(9) . . ?
C35_2 C35_1 C38_2 136(2) . . ?
C36_2 C35_1 C38_2 49.4(10) . . ?
C32_1 C35_1 C38_2 131.8(10) . . ?
C36_1 C35_1 C38_2 40.7(9) . . ?
C32_2 C35_1 C38_2 127.7(13) . . ?
C35_2 C35_1 H35A_1 62.1 . . ?
C36_2 C35_1 H35A_1 108.9 . . ?
C32_1 C35_1 H35A_1 110.4 . . ?
C36_1 C35_1 H35A_1 110.4 . . ?
C32_2 C35_1 H35A_1 117.6 . . ?
C38_2 C35_1 H35A_1 114.2 . . ?
C35_2 C35_1 H35B_1 152.9 . . ?
C36_2 C35_1 H35B_1 118.5 . . ?
C32_1 C35_1 H35B_1 110.4 . . ?
C36_1 C35_1 H35B_1 110.4 . . ?
C32_2 C35_1 H35B_1 98.0 . . ?
C38_2 C35_1 H35B_1 71.3 . . ?
H35A_1 C35_1 H35B_1 108.6 . . ?
C38_2 C36_1 C37_2 119(2) . . ?
C38_2 C36_1 C38_1 21.4(13) . . ?
C37_2 C36_1 C38_1 99.5(16) . . ?
C38_2 C36_1 C35_1 90.7(14) . . ?
C37_2 C36_1 C35_1 119.7(19) . . ?
C38_1 C36_1 C35_1 109.3(3) . . ?
C38_2 C36_1 C31_1 109.0(15) . . ?
C37_2 C36_1 C31_1 113(2) . . ?
C38_1 C36_1 C31_1 113.3(3) . . ?
C35_1 C36_1 C31_1 102.7(3) . . ?
C38_2 C36_1 C37_1 128.6(15) . . ?
C37_2 C36_1 C37_1 10.7(16) . . ?
C38_1 C36_1 C37_1 109.8(3) . . ?
C35_1 C36_1 C37_1 111.9(3) . . ?
C31_1 C36_1 C37_1 109.7(3) . . ?
C38_2 C36_1 C31_2 118(2) . . ?
C37_2 C36_1 C31_2 108(2) . . ?
C38_1 C36_1 C31_2 122.2(15) . . ?
C35_1 C36_1 C31_2 100.0(11) . . ?
C31_1 C36_1 C31_2 9.0(16) . . ?
C37_1 C36_1 C31_2 103.3(18) . . ?
C38_2 C36_1 C35_2 111.1(17) . . ?
C37_2 C36_1 C35_2 103.3(18) . . ?
C38_1 C36_1 C35_2 128.1(10) . . ?
C35_1 C36_1 C35_2 21.0(9) . . ?
C31_1 C36_1 C35_2 99.7(8) . . ?
C37_1 C36_1 C35_2 94.1(10) . . ?
C31_2 C36_1 C35_2 94.1(13) . . ?
C36_2 C37_1 C36_1 10.0(9) . . ?
C36_2 C37_1 H37A_1 111.2 . . ?
C36_1 C37_1 H37A_1 109.5 . . ?
C36_2 C37_1 H37B_1 116.8 . . ?
C36_1 C37_1 H37B_1 109.5 . . ?
H37A_1 C37_1 H37B_1 109.5 . . ?
C36_2 C37_1 H37C_1 99.9 . . ?
C36_1 C37_1 H37C_1 109.5 . . ?
H37A_1 C37_1 H37C_1 109.5 . . ?
H37B_1 C37_1 H37C_1 109.5 . . ?
C38_2 C38_1 C36_1 59(3) . . ?
C38_2 C38_1 C36_2 57(2) . . ?
C36_1 C38_1 C36_2 3.0(10) . . ?
C38_2 C38_1 H38A_1 102.6 . . ?
C36_1 C38_1 H38A_1 109.5 . . ?
C36_2 C38_1 H38A_1 107.5 . . ?
C38_2 C38_1 H38B_1 56.5 . . ?
C36_1 C38_1 H38B_1 109.5 . . ?
C36_2 C38_1 H38B_1 108.4 . . ?
H38A_1 C38_1 H38B_1 109.5 . . ?
C38_2 C38_1 H38C_1 147.9 . . ?
C36_1 C38_1 H38C_1 109.5 . . ?
C36_2 C38_1 H38C_1 112.4 . . ?
H38A_1 C38_1 H38C_1 109.5 . . ?
H38B_1 C38_1 H38C_1 109.5 . . ?
C42_2 C41_1 C40 113(2) . . ?
C42_2 C41_1 C43_1 94.0(15) . . ?
C40 C41_1 C43_1 110.3(3) . . ?
C42_2 C41_1 C42_1 16.5(14) . . ?
C40 C41_1 C42_1 112.3(4) . . ?
C43_1 C41_1 C42_1 108.7(3) . . ?
C42_2 C41_1 C43_2 94.0(18) . . ?
C40 C41_1 C43_2 96.1(13) . . ?
C43_1 C41_1 C43_2 15.6(13) . . ?
C42_1 C41_1 C43_2 110.2(14) . . ?
C42_2 C41_1 H41_1 121.6 . . ?
C40 C41_1 H41_1 108.5 . . ?
C43_1 C41_1 H41_1 108.5 . . ?
C42_1 C41_1 H41_1 108.5 . . ?
C43_2 C41_1 H41_1 120.8 . . ?
C41_1 C42_1 C41_2 9.6(15) . . ?
C41_1 C42_1 H42A_1 109.5 . . ?
C41_2 C42_1 H42A_1 110.3 . . ?
C41_1 C42_1 H42B_1 109.5 . . ?
C41_2 C42_1 H42B_1 117.0 . . ?
H42A_1 C42_1 H42B_1 109.5 . . ?
C41_1 C42_1 H42C_1 109.5 . . ?
C41_2 C42_1 H42C_1 100.6 . . ?
H42A_1 C42_1 H42C_1 109.5 . . ?
H42B_1 C42_1 H42C_1 109.5 . . ?
C43_2 C43_1 C41_2 107(4) . . ?
C43_2 C43_1 C41_1 113(4) . . ?
C41_2 C43_1 C41_1 6.1(18) . . ?
C43_2 C43_1 H43A_1 131.8 . . ?
C41_2 C43_1 H43A_1 114.5 . . ?
C41_1 C43_1 H43A_1 109.5 . . ?
C43_2 C43_1 H43B_1 35.1 . . ?
C41_2 C43_1 H43B_1 104.0 . . ?
C41_1 C43_1 H43B_1 109.5 . . ?
H43A_1 C43_1 H43B_1 109.5 . . ?
C43_2 C43_1 H43C_1 75.8 . . ?
C41_2 C43_1 H43C_1 109.8 . . ?
C41_1 C43_1 H43C_1 109.5 . . ?
H43A_1 C43_1 H43C_1 109.5 . . ?
H43B_1 C43_1 H43C_1 109.5 . . ?
N3_1 C31_2 N3_2 4(2) . . ?
N3_1 C31_2 C36_2 104.8(17) . . ?
N3_2 C31_2 C36_2 107.2(17) . . ?
N3_1 C31_2 C36_1 112.0(19) . . ?
N3_2 C31_2 C36_1 114.1(19) . . ?
C36_2 C31_2 C36_1 9.5(9) . . ?
N3_1 C31_2 B2_3 130(3) . . ?
N3_2 C31_2 B2_3 126(3) . . ?
C36_2 C31_2 B2_3 121.2(19) . . ?
C36_1 C31_2 B2_3 112.1(18) . . ?
N3_1 C31_2 B2_4 129(2) . . ?
N3_2 C31_2 B2_4 128(2) . . ?
C36_2 C31_2 B2_4 124(2) . . ?
C36_1 C31_2 B2_4 118(2) . . ?
B2_3 C31_2 B2_4 29.0(12) . . ?
C31_2 N3_2 C39 128(2) . . ?
C31_2 N3_2 C31_1 10(2) . . ?
C39 N3_2 C31_1 127(2) . . ?
C31_2 N3_2 C32_2 114.1(18) . . ?
C39 N3_2 C32_2 118(2) . . ?
C31_1 N3_2 C32_2 113.2(19) . . ?
C31_2 N3_2 C32_1 106.1(18) . . ?
C39 N3_2 C32_1 125(2) . . ?
C31_1 N3_2 C32_1 107.3(19) . . ?
C32_2 N3_2 C32_1 13.1(9) . . ?
C34_1 C32_2 C33_2 71.9(15) . . ?
C34_1 C32_2 C35_2 132(2) . . ?
C33_2 C32_2 C35_2 108.5(18) . . ?
C34_1 C32_2 C34_2 40.3(12) . . ?
C33_2 C32_2 C34_2 112.1(18) . . ?
C35_2 C32_2 C34_2 113.5(19) . . ?
C34_1 C32_2 N3_2 124(2) . . ?
C33_2 C32_2 N3_2 109(2) . . ?
C35_2 C32_2 N3_2 102.3(14) . . ?
C34_2 C32_2 N3_2 111(2) . . ?
C34_1 C32_2 N3_1 128.8(19) . . ?
C33_2 C32_2 N3_1 109.8(18) . . ?
C35_2 C32_2 N3_1 97.1(14) . . ?
C34_2 C32_2 N3_1 114.8(18) . . ?
N3_2 C32_2 N3_1 5.2(14) . . ?
C34_1 C32_2 C35_1 124.0(19) . . ?
C33_2 C32_2 C35_1 129.4(18) . . ?
C35_2 C32_2 C35_1 22.5(11) . . ?
C34_2 C32_2 C35_1 94.5(16) . . ?
N3_2 C32_2 C35_1 99.5(14) . . ?
N3_1 C32_2 C35_1 95.2(12) . . ?
C34_1 C32_2 C33_1 108.4(15) . . ?
C33_2 C32_2 C33_1 39.5(11) . . ?
C35_2 C32_2 C33_1 73.0(14) . . ?
C34_2 C32_2 C33_1 144.8(18) . . ?
N3_2 C32_2 C33_1 100(2) . . ?
N3_1 C32_2 C33_1 97.8(13) . . ?
C35_1 C32_2 C33_1 95.5(12) . . ?
C33_1 C33_2 C32_1 70.8(12) . . ?
C33_1 C33_2 C32_2 84.5(15) . . ?
C32_1 C33_2 C32_2 13.7(9) . . ?
C33_1 C33_2 C34_1 126.3(16) . . ?
C32_1 C33_2 C34_1 59.3(9) . . ?
C32_2 C33_2 C34_1 46.2(10) . . ?
C33_1 C33_2 H33A_2 130.6 . . ?
C32_1 C33_2 H33A_2 117.3 . . ?
C32_2 C33_2 H33A_2 109.5 . . ?
C34_1 C33_2 H33A_2 91.4 . . ?
C33_1 C33_2 H33B_2 109.5 . . ?
C32_1 C33_2 H33B_2 114.2 . . ?
C32_2 C33_2 H33B_2 109.5 . . ?
C34_1 C33_2 H33B_2 76.8 . . ?
H33A_2 C33_2 H33B_2 109.5 . . ?
C33_1 C33_2 H33C_2 27.3 . . ?
C32_1 C33_2 H33C_2 95.9 . . ?
C32_2 C33_2 H33C_2 109.5 . . ?
C34_1 C33_2 H33C_2 153.6 . . ?
H33A_2 C33_2 H33C_2 109.5 . . ?
H33B_2 C33_2 H33C_2 109.5 . . ?
C34_1 C34_2 C32_2 53.4(13) . . ?
C34_1 C34_2 C32_1 54.6(10) . . ?
C32_2 C34_2 C32_1 4.1(10) . . ?
C34_1 C34_2 H34A_2 61.3 . . ?
C32_2 C34_2 H34A_2 109.5 . . ?
C32_1 C34_2 H34A_2 108.6 . . ?
C34_1 C34_2 H34B_2 104.4 . . ?
C32_2 C34_2 H34B_2 109.5 . . ?
C32_1 C34_2 H34B_2 113.4 . . ?
H34A_2 C34_2 H34B_2 109.5 . . ?
C34_1 C34_2 H34C_2 145.8 . . ?
C32_2 C34_2 H34C_2 109.5 . . ?
C32_1 C34_2 H34C_2 106.3 . . ?
H34A_2 C34_2 H34C_2 109.5 . . ?
H34B_2 C34_2 H34C_2 109.5 . . ?
C35_1 C35_2 C32_1 99(3) . . ?
C35_1 C35_2 C36_2 67(2) . . ?
C32_1 C35_2 C36_2 105.2(15) . . ?
C35_1 C35_2 C32_2 89(2) . . ?
C32_1 C35_2 C32_2 11.5(10) . . ?
C36_2 C35_2 C32_2 105.2(14) . . ?
C35_1 C35_2 C36_1 62.4(18) . . ?
C32_1 C35_2 C36_1 108.0(15) . . ?
C36_2 C35_2 C36_1 5.4(12) . . ?
C32_2 C35_2 C36_1 107.0(14) . . ?
C35_1 C35_2 C33_1 149(3) . . ?
C32_1 C35_2 C33_1 50.0(9) . . ?
C36_2 C35_2 C33_1 120.2(16) . . ?
C32_2 C35_2 C33_1 60.3(12) . . ?
C36_1 C35_2 C33_1 125.6(15) . . ?
C35_1 C35_2 H35A_2 56.9 . . ?
C32_1 C35_2 H35A_2 120.5 . . ?
C36_2 C35_2 H35A_2 110.7 . . ?
C32_2 C35_2 H35A_2 110.7 . . ?
C36_1 C35_2 H35A_2 105.3 . . ?
C33_1 C35_2 H35A_2 129.0 . . ?
C35_1 C35_2 H35B_2 159.7 . . ?
C32_1 C35_2 H35B_2 100.5 . . ?
C36_2 C35_2 H35B_2 110.7 . . ?
C32_2 C35_2 H35B_2 110.7 . . ?
C36_1 C35_2 H35B_2 114.2 . . ?
C33_1 C35_2 H35B_2 50.5 . . ?
H35A_2 C35_2 H35B_2 108.8 . . ?
C35_1 C36_2 C35_2 24.5(11) . . ?
C35_1 C36_2 C31_1 112.1(18) . . ?
C35_2 C36_2 C31_1 111.9(15) . . ?
C35_1 C36_2 C37_1 124(2) . . ?
C35_2 C36_2 C37_1 105.2(19) . . ?
C31_1 C36_2 C37_1 112.8(19) . . ?
C35_1 C36_2 C31_2 110.8(15) . . ?
C35_2 C36_2 C31_2 106.5(14) . . ?
C31_1 C36_2 C31_2 9.6(17) . . ?
C37_1 C36_2 C31_2 108(2) . . ?
C35_1 C36_2 C37_2 129(2) . . ?
C35_2 C36_2 C37_2 114(2) . . ?
C31_1 C36_2 C37_2 113(2) . . ?
C37_1 C36_2 C37_2 10.7(16) . . ?
C31_2 C36_2 C37_2 110(2) . . ?
C35_1 C36_2 C38_2 88.2(18) . . ?
C35_2 C36_2 C38_2 112(2) . . ?
C31_1 C36_2 C38_2 99.6(19) . . ?
C37_1 C36_2 C38_2 115.6(18) . . ?
C31_2 C36_2 C38_2 109(2) . . ?
C37_2 C36_2 C38_2 105.5(19) . . ?
C35_1 C36_2 C38_1 103.5(17) . . ?
C35_2 C36_2 C38_1 126(2) . . ?
C31_1 C36_2 C38_1 101.8(15) . . ?
C37_1 C36_2 C38_1 99.0(12) . . ?
C31_2 C36_2 C38_1 111.0(19) . . ?
C37_2 C36_2 C38_1 88.6(18) . . ?
C38_2 C36_2 C38_1 17.8(12) . . ?
C36_1 C37_2 C36_2 10.0(9) . . ?
C36_1 C37_2 H37A_2 110.5 . . ?
C36_2 C37_2 H37A_2 109.5 . . ?
C36_1 C37_2 H37B_2 100.2 . . ?
C36_2 C37_2 H37B_2 109.5 . . ?
H37A_2 C37_2 H37B_2 109.5 . . ?
C36_1 C37_2 H37C_2 117.3 . . ?
C36_2 C37_2 H37C_2 109.5 . . ?
H37A_2 C37_2 H37C_2 109.5 . . ?
H37B_2 C37_2 H37C_2 109.5 . . ?
C38_1 C38_2 C36_1 100(4) . . ?
C38_1 C38_2 C36_2 105(3) . . ?
C36_1 C38_2 C36_2 6.2(10) . . ?
C38_1 C38_2 C35_1 139(4) . . ?
C36_1 C38_2 C35_1 48.6(9) . . ?
C36_2 C38_2 C35_1 42.4(11) . . ?
C38_1 C38_2 H38A_2 59.4 . . ?
C36_1 C38_2 H38A_2 108.8 . . ?
C36_2 C38_2 H38A_2 109.5 . . ?
C35_1 C38_2 H38A_2 102.3 . . ?
C38_1 C38_2 H38B_2 145.2 . . ?
C36_1 C38_2 H38B_2 115.1 . . ?
C36_2 C38_2 H38B_2 109.5 . . ?
C35_1 C38_2 H38B_2 73.3 . . ?
H38A_2 C38_2 H38B_2 109.5 . . ?
C38_1 C38_2 H38C_2 54.9 . . ?
C36_1 C38_2 H38C_2 104.3 . . ?
C36_2 C38_2 H38C_2 109.5 . . ?
C35_1 C38_2 H38C_2 144.3 . . ?
H38A_2 C38_2 H38C_2 109.5 . . ?
H38B_2 C38_2 H38C_2 109.5 . . ?
C43_1 C41_2 C40 125(2) . . ?
C43_1 C41_2 C42_2 104(2) . . ?
C40 C41_2 C42_2 111(3) . . ?
C43_1 C41_2 C43_2 19.2(15) . . ?
C40 C41_2 C43_2 108(3) . . ?
C42_2 C41_2 C43_2 105(2) . . ?
C43_1 C41_2 C42_1 116(2) . . ?
C40 C41_2 C42_1 107(2) . . ?
C42_2 C41_2 C42_1 15.6(15) . . ?
C43_2 C41_2 C42_1 120(2) . . ?
C43_1 C41_2 H41_2 94.1 . . ?
C40 C41_2 H41_2 110.7 . . ?
C42_2 C41_2 H41_2 110.7 . . ?
C43_2 C41_2 H41_2 110.7 . . ?
C42_1 C41_2 H41_2 99.8 . . ?
C41_1 C42_2 C41_2 10.5(15) . . ?
C41_1 C42_2 H42A_2 118.6 . . ?
C41_2 C42_2 H42A_2 109.5 . . ?
C41_1 C42_2 H42B_2 100.4 . . ?
C41_2 C42_2 H42B_2 109.5 . . ?
H42A_2 C42_2 H42B_2 109.5 . . ?
C41_1 C42_2 H42C_2 108.9 . . ?
C41_2 C42_2 H42C_2 109.5 . . ?
H42A_2 C42_2 H42C_2 109.5 . . ?
H42B_2 C42_2 H42C_2 109.5 . . ?
C43_1 C43_2 C41_2 53(3) . . ?
C43_1 C43_2 C41_1 51(3) . . ?
C41_2 C43_2 C41_1 2.6(17) . . ?
C43_1 C43_2 H43A_2 60.6 . . ?
C41_2 C43_2 H43A_2 109.5 . . ?
C41_1 C43_2 H43A_2 107.7 . . ?
C43_1 C43_2 H43B_2 144.2 . . ?
C41_2 C43_2 H43B_2 109.5 . . ?
C41_1 C43_2 H43B_2 112.0 . . ?
H43A_2 C43_2 H43B_2 109.5 . . ?
C43_1 C43_2 H43C_2 106.1 . . ?
C41_2 C43_2 H43C_2 109.5 . . ?
C41_1 C43_2 H43C_2 108.7 . . ?
H43A_2 C43_2 H43C_2 109.5 . . ?
H43B_2 C43_2 H43C_2 109.5 . . ?
N3_2 C39 C47 123(2) . . ?
N3_2 C39 C40 115(2) . . ?
C47 C39 C40 121.7(3) . . ?
N3_2 C39 N3_1 3.1(19) . . ?
C47 C39 N3_1 120.8(4) . . ?
C40 C39 N3_1 117.3(4) . . ?
C44 C40 C39 117.4(3) . . ?
C44 C40 C41_1 118.5(3) . . ?
C39 C40 C41_1 124.0(3) . . ?
C44 C40 C41_2 111.4(17) . . ?
C39 C40 C41_2 130.2(18) . . ?
C41_1 C40 C41_2 10.5(14) . . ?
C45 C44 C40 121.8(3) . . ?
C45 C44 H44 119.1 . . ?
C40 C44 H44 119.1 . . ?
C44 C45 C46 119.5(3) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C47 121.9(3) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 H46 119.1 . . ?
C46 C47 C39 117.6(3) . . ?
C46 C47 C48 117.9(3) . . ?
C39 C47 C48 124.5(3) . . ?
C47 C48 C49 110.8(2) . . ?
C47 C48 C50 111.5(3) . . ?
C49 C48 C50 107.9(3) . . ?
C47 C48 H48 108.8 . . ?
C49 C48 H48 108.8 . . ?
C50 C48 H48 108.8 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
B2_4 Se1_3 B2_3 25.0(11) . . ?
B2_4 Se1_3 B1_3 35.2(10) . . ?
B2_3 Se1_3 B1_3 51.31(18) . . ?
B2_4 Se1_3 B1_4 49.2(13) . . ?
B2_3 Se1_3 B1_4 35.1(8) . . ?
B1_3 Se1_3 B1_4 48.8(7) . . ?
B2_4 B1_3 C51_4 76(2) . . ?
B2_4 B1_3 C21_3 90.6(17) . . ?
C51_4 B1_3 C21_3 17.8(17) . . ?
B2_4 B1_3 C1_5 139.9(17) . . ?
C51_4 B1_3 C1_5 120.9(18) . . ?
C21_3 B1_3 C1_5 115.5(3) . . ?
B2_4 B1_3 B1_4 68(2) . . ?
C51_4 B1_3 B1_4 140(2) . . ?
C21_3 B1_3 B1_4 157.2(10) . . ?
C1_5 B1_3 B1_4 79.1(10) . . ?
B2_4 B1_3 B2_3 26.2(17) . . ?
C51_4 B1_3 B2_3 100.8(17) . . ?
C21_3 B1_3 B2_3 116.3(3) . . ?
C1_5 B1_3 B2_3 117.2(3) . . ?
B1_4 B1_3 B2_3 42.2(10) . . ?
B2_4 B1_3 Se1_3 68.1(14) . . ?
C51_4 B1_3 Se1_3 115.9(18) . . ?
C21_3 B1_3 Se1_3 113.2(3) . . ?
C1_5 B1_3 Se1_3 120.8(3) . . ?
B1_4 B1_3 Se1_3 68.2(10) . . ?
B2_3 B1_3 Se1_3 64.27(18) . . ?
B2_4 B1_3 Se1_4 65.9(15) . . ?
C51_4 B1_3 Se1_4 120.4(18) . . ?
C21_3 B1_3 Se1_4 119.2(4) . . ?
C1_5 B1_3 Se1_4 117.8(4) . . ?
B1_4 B1_3 Se1_4 61.3(10) . . ?
B2_3 B1_3 Se1_4 59.3(4) . . ?
Se1_3 B1_3 Se1_4 6.9(4) . . ?
C51_4 C21_3 N4_4 122(5) . . ?
C51_4 C21_3 N2_3 138(4) . . ?
N4_4 C21_3 N2_3 43(2) . . ?
C51_4 C21_3 B1_3 42(4) . . ?
N4_4 C21_3 B1_3 140(3) . . ?
N2_3 C21_3 B1_3 177.1(5) . . ?
C51_4 C21_3 B2_4 23(4) . . ?
N4_4 C21_3 B2_4 144(3) . . ?
N2_3 C21_3 B2_4 141.3(10) . . ?
B1_3 C21_3 B2_4 37.3(9) . . ?
N4_4 N2_3 C21_3 38(2) . . ?
N4_4 N2_3 C51_4 40(3) . . ?
C21_3 N2_3 C51_4 13.2(14) . . ?
B2_4 B2_3 B1_4 105(2) . . ?
B2_4 B2_3 C51_3 149(2) . . ?
B1_4 B2_3 C51_3 50.2(10) . . ?
B2_4 B2_3 C31_1 85(2) . . ?
B1_4 B2_3 C31_1 161.1(13) . . ?
C51_3 B2_3 C31_1 114.2(3) . . ?
B2_4 B2_3 C31_2 77(3) . . ?
B1_4 B2_3 C31_2 166.8(17) . . ?
C51_3 B2_3 C31_2 122.2(13) . . ?
C31_1 B2_3 C31_2 8.1(15) . . ?
B2_4 B2_3 B1_3 38(2) . . ?
B1_4 B2_3 B1_3 67.1(10) . . ?
C51_3 B2_3 B1_3 113.8(3) . . ?
C31_1 B2_3 B1_3 120.9(4) . . ?
C31_2 B2_3 B1_3 114.0(15) . . ?
B2_4 B2_3 C21_4 157(2) . . ?
B1_4 B2_3 C21_4 52.5(11) . . ?
C51_3 B2_3 C21_4 11.2(12) . . ?
C31_1 B2_3 C21_4 114.7(10) . . ?
C31_2 B2_3 C21_4 122.7(17) . . ?
B1_3 B2_3 C21_4 119.1(10) . . ?
B2_4 B2_3 Se1_4 80(2) . . ?
B1_4 B2_3 Se1_4 73.7(14) . . ?
C51_3 B2_3 Se1_4 105.4(4) . . ?
C31_1 B2_3 Se1_4 124.5(5) . . ?
C31_2 B2_3 Se1_4 119.4(11) . . ?
B1_3 B2_3 Se1_4 70.8(4) . . ?
C21_4 B2_3 Se1_4 97.3(11) . . ?
B2_4 B2_3 Se1_3 72(2) . . ?
B1_4 B2_3 Se1_3 76.3(13) . . ?
C51_3 B2_3 Se1_3 112.2(3) . . ?
C31_1 B2_3 Se1_3 122.4(3) . . ?
C31_2 B2_3 Se1_3 116.5(11) . . ?
B1_3 B2_3 Se1_3 64.42(19) . . ?
C21_4 B2_3 Se1_3 104.7(10) . . ?
Se1_4 B2_3 Se1_3 8.1(3) . . ?
C21_4 C51_3 N4_3 46(4) . . ?
C21_4 C51_3 B1_4 120(4) . . ?
N4_3 C51_3 B1_4 126.3(15) . . ?
C21_4 C51_3 B2_3 133(5) . . ?
N4_3 C51_3 B2_3 177.5(4) . . ?
B1_4 C51_3 B2_3 51.3(14) . . ?
C21_4 C51_3 N2_4 30(3) . . ?
N4_3 C51_3 N2_4 38.8(9) . . ?
B1_4 C51_3 N2_4 149.7(16) . . ?
B2_3 C51_3 N2_4 142.7(10) . . ?
C21_4 N4_3 N2_4 76.1(17) . . ?
C21_4 N4_3 C51_3 26(2) . . ?
N2_4 N4_3 C51_3 95.0(13) . . ?
B2_3 Se1_4 B2_4 25.0(10) . . ?
B2_3 Se1_4 B1_4 36.5(9) . . ?
B2_4 Se1_4 B1_4 49.8(13) . . ?
B2_3 Se1_4 B1_3 49.9(4) . . ?
B2_4 Se1_4 B1_3 33.2(10) . . ?
B1_4 Se1_4 B1_3 48.2(8) . . ?
C51_3 B1_4 B2_3 78.5(16) . . ?
C51_3 B1_4 C21_4 17.0(14) . . ?
B2_3 B1_4 C21_4 88(2) . . ?
C51_3 B1_4 C1_6 116(2) . . ?
B2_3 B1_4 C1_6 143(2) . . ?
C21_4 B1_4 C1_6 115(2) . . ?
C51_3 B1_4 B2_4 106(2) . . ?
B2_3 B1_4 B2_4 29.4(13) . . ?
C21_4 B1_4 B2_4 117(2) . . ?
C1_6 B1_4 B2_4 118(2) . . ?
C51_3 B1_4 B1_3 142(2) . . ?
B2_3 B1_4 B1_3 70.7(12) . . ?
C21_4 B1_4 B1_3 157(2) . . ?
C1_6 B1_4 B1_3 80.2(14) . . ?
B2_4 B1_4 B1_3 41.3(13) . . ?
C51_3 B1_4 Se1_4 119.1(19) . . ?
B2_3 B1_4 Se1_4 69.8(14) . . ?
C21_4 B1_4 Se1_4 111(2) . . ?
C1_6 B1_4 Se1_4 121.1(16) . . ?
B2_4 B1_4 Se1_4 64.7(14) . . ?
B1_3 B1_4 Se1_4 70.5(10) . . ?
C51_3 B1_4 Se1_3 125.0(19) . . ?
B2_3 B1_4 Se1_3 68.6(13) . . ?
C21_4 B1_4 Se1_3 118(2) . . ?
C1_6 B1_4 Se1_3 117.2(15) . . ?
B2_4 B1_4 Se1_3 59.8(13) . . ?
B1_3 B1_4 Se1_3 63.0(8) . . ?
Se1_4 B1_4 Se1_3 7.5(4) . . ?
C51_3 C21_4 N4_3 108(6) . . ?
C51_3 C21_4 N2_4 137(5) . . ?
N4_3 C21_4 N2_4 56.8(19) . . ?
C51_3 C21_4 B1_4 43(3) . . ?
N4_3 C21_4 B1_4 118(3) . . ?
N2_4 C21_4 B1_4 175(4) . . ?
C51_3 C21_4 B2_3 35(3) . . ?
N4_3 C21_4 B2_3 143(3) . . ?
N2_4 C21_4 B2_3 144(3) . . ?
B1_4 C21_4 B2_3 39.3(13) . . ?
N4_3 N2_4 C21_4 47(2) . . ?
N4_3 N2_4 C51_3 46.3(9) . . ?
C21_4 N2_4 C51_3 13.3(19) . . ?
B2_3 B2_4 B1_3 116(3) . . ?
B2_3 B2_4 C51_4 158(3) . . ?
B1_3 B2_4 C51_4 52(2) . . ?
B2_3 B2_4 B1_4 45.5(18) . . ?
B1_3 B2_4 B1_4 70.3(17) . . ?
C51_4 B2_4 B1_4 119(3) . . ?
B2_3 B2_4 C31_2 74(3) . . ?
B1_3 B2_4 C31_2 163(3) . . ?
C51_4 B2_4 C31_2 114(3) . . ?
B1_4 B2_4 C31_2 118(3) . . ?
B2_3 B2_4 C31_1 66(2) . . ?
B1_3 B2_4 C31_1 163(2) . . ?
C51_4 B2_4 C31_1 120(2) . . ?
B1_4 B2_4 C31_1 110(2) . . ?
C31_2 B2_4 C31_1 8.4(15) . . ?
B2_3 B2_4 Se1_3 84(2) . . ?
B1_3 B2_4 Se1_3 76.7(15) . . ?
C51_4 B2_4 Se1_3 108(2) . . ?
B1_4 B2_4 Se1_3 71.0(15) . . ?
C31_2 B2_4 Se1_3 120(2) . . ?
C31_1 B2_4 Se1_3 119.6(17) . . ?
B2_3 B2_4 C21_3 165(3) . . ?
B1_3 B2_4 C21_3 52.1(14) . . ?
C51_4 B2_4 C21_3 8.5(15) . . ?
B1_4 B2_4 C21_3 121.8(19) . . ?
C31_2 B2_4 C21_3 116(2) . . ?
C31_1 B2_4 C21_3 122.8(18) . . ?
Se1_3 B2_4 C21_3 100.5(15) . . ?
B2_3 B2_4 Se1_4 75(2) . . ?
B1_3 B2_4 Se1_4 80.9(16) . . ?
C51_4 B2_4 Se1_4 116(2) . . ?
B1_4 B2_4 Se1_4 65.5(15) . . ?
C31_2 B2_4 Se1_4 116(2) . . ?
C31_1 B2_4 Se1_4 114.8(17) . . ?
Se1_3 B2_4 Se1_4 8.1(4) . . ?
C21_3 B2_4 Se1_4 108.4(16) . . ?
C21_3 C51_4 N4_4 33(3) . . ?
C21_3 C51_4 B1_3 120(5) . . ?
N4_4 C51_4 B1_3 137(4) . . ?
C21_3 C51_4 B2_4 148(5) . . ?
N4_4 C51_4 B2_4 171(4) . . ?
B1_3 C51_4 B2_4 51.6(18) . . ?
C21_3 C51_4 N2_3 28(3) . . ?
N4_4 C51_4 N2_3 26.9(18) . . ?
B1_3 C51_4 N2_3 149(3) . . ?
B2_4 C51_4 N2_3 147(3) . . ?
C21_3 N4_4 N2_3 99(3) . . ?
C21_3 N4_4 C51_4 25(2) . . ?
N2_3 N4_4 C51_4 113(4) . . ?

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
N1_6 C1_5 N1_5 C1_6 -154(27) . . . . ?
C6_5 C1_5 N1_5 C1_6 -93.3(11) . . . . ?
B1_3 C1_5 N1_5 C1_6 83.7(11) . . . . ?
C1_6 C1_5 N1_5 C9 -110.7(12) . . . . ?
N1_6 C1_5 N1_5 C9 95(27) . . . . ?
C6_5 C1_5 N1_5 C9 156.0(5) . . . . ?
B1_3 C1_5 N1_5 C9 -27.0(8) . . . . ?
C1_6 C1_5 N1_5 C2_5 87.6(11) . . . . ?
N1_6 C1_5 N1_5 C2_5 -67(27) . . . . ?
C6_5 C1_5 N1_5 C2_5 -5.7(6) . . . . ?
B1_3 C1_5 N1_5 C2_5 171.2(4) . . . . ?
C1_6 C1_5 N1_5 C2_6 108.7(14) . . . . ?
N1_6 C1_5 N1_5 C2_6 -45(27) . . . . ?
C6_5 C1_5 N1_5 C2_6 15.4(10) . . . . ?
B1_3 C1_5 N1_5 C2_6 -167.7(9) . . . . ?
C1_6 N1_5 C2_5 C2_6 119(3) . . . . ?
C1_5 N1_5 C2_5 C2_6 65(2) . . . . ?
C9 N1_5 C2_5 C2_6 -98(2) . . . . ?
C1_6 N1_5 C2_5 C3_6 -145(2) . . . . ?
C1_5 N1_5 C2_5 C3_6 161.5(17) . . . . ?
C9 N1_5 C2_5 C3_6 -1.8(18) . . . . ?
C2_6 N1_5 C2_5 C3_6 96(3) . . . . ?
C1_6 N1_5 C2_5 C5_6 20.2(19) . . . . ?
C1_5 N1_5 C2_5 C5_6 -33.7(15) . . . . ?
C9 N1_5 C2_5 C5_6 163.0(14) . . . . ?
C2_6 N1_5 C2_5 C5_6 -99(2) . . . . ?
C1_6 N1_5 C2_5 C5_5 75.7(13) . . . . ?
C1_5 N1_5 C2_5 C5_5 21.8(6) . . . . ?
C9 N1_5 C2_5 C5_5 -141.5(5) . . . . ?
C2_6 N1_5 C2_5 C5_5 -44(2) . . . . ?
C1_6 N1_5 C2_5 N1_6 116(32) . . . . ?
C1_5 N1_5 C2_5 N1_6 62(32) . . . . ?
C9 N1_5 C2_5 N1_6 -101(31) . . . . ?
C2_6 N1_5 C2_5 N1_6 -3(31) . . . . ?
C1_6 N1_5 C2_5 C3_5 -41.6(14) . . . . ?
C1_5 N1_5 C2_5 C3_5 -95.5(5) . . . . ?
C9 N1_5 C2_5 C3_5 101.2(5) . . . . ?
C2_6 N1_5 C2_5 C3_5 -161(2) . . . . ?
C1_6 N1_5 C2_5 C4_5 -165.6(13) . . . . ?
C1_5 N1_5 C2_5 C4_5 140.5(4) . . . . ?
C9 N1_5 C2_5 C4_5 -22.7(7) . . . . ?
C2_6 N1_5 C2_5 C4_5 75(2) . . . . ?
C2_6 C2_5 C3_5 C5_6 -13(5) . . . . ?
C3_6 C2_5 C3_5 C5_6 -127.3(19) . . . . ?
C5_5 C2_5 C3_5 C5_6 -0.8(10) . . . . ?
N1_6 C2_5 C3_5 C5_6 108(2) . . . . ?
C4_5 C2_5 C3_5 C5_6 -126.9(11) . . . . ?
N1_5 C2_5 C3_5 C5_6 109.0(11) . . . . ?
C2_6 C2_5 C3_5 C6_6 -63(6) . . . . ?
C3_6 C2_5 C3_5 C6_6 -177.2(17) . . . . ?
C5_6 C2_5 C3_5 C6_6 -49.9(10) . . . . ?
C5_5 C2_5 C3_5 C6_6 -50.7(7) . . . . ?
N1_6 C2_5 C3_5 C6_6 58.1(19) . . . . ?
C4_5 C2_5 C3_5 C6_6 -176.8(7) . . . . ?
N1_5 C2_5 C3_5 C6_6 59.1(7) . . . . ?
C2_6 C2_5 C3_5 C8_6 -70(6) . . . . ?
C3_6 C2_5 C3_5 C8_6 175.7(18) . . . . ?
C5_6 C2_5 C3_5 C8_6 -57.1(14) . . . . ?
C5_5 C2_5 C3_5 C8_6 -57.8(10) . . . . ?
N1_6 C2_5 C3_5 C8_6 51(2) . . . . ?
C4_5 C2_5 C3_5 C8_6 176.1(10) . . . . ?
N1_5 C2_5 C3_5 C8_6 52.0(10) . . . . ?
C2_6 C2_5 C3_5 C3_6 114(6) . . . . ?
C5_6 C2_5 C3_5 C3_6 127.3(19) . . . . ?
C5_5 C2_5 C3_5 C3_6 126.5(16) . . . . ?
N1_6 C2_5 C3_5 C3_6 -125(2) . . . . ?
C4_5 C2_5 C3_5 C3_6 0.4(17) . . . . ?
N1_5 C2_5 C3_5 C3_6 -123.7(17) . . . . ?
C2_6 C2_5 C4_5 C3_6 -160(5) . . . . ?
C5_6 C2_5 C4_5 C3_6 -65(5) . . . . ?
C5_5 C2_5 C4_5 C3_6 -127(5) . . . . ?
N1_6 C2_5 C4_5 C3_6 125(5) . . . . ?
C3_5 C2_5 C4_5 C3_6 -1(5) . . . . ?
N1_5 C2_5 C4_5 C3_6 122(5) . . . . ?
C3_6 C2_5 C4_5 C2_6 160(5) . . . . ?
C5_6 C2_5 C4_5 C2_6 95(3) . . . . ?
C5_5 C2_5 C4_5 C2_6 33(2) . . . . ?
N1_6 C2_5 C4_5 C2_6 -75(3) . . . . ?
C3_5 C2_5 C4_5 C2_6 159(2) . . . . ?
N1_5 C2_5 C4_5 C2_6 -78(2) . . . . ?
C3_6 C2_5 C5_5 C2_6 -68(3) . . . . ?
C5_6 C2_5 C5_5 C2_6 -174(3) . . . . ?
N1_6 C2_5 C5_5 C2_6 69(3) . . . . ?
C3_5 C2_5 C5_5 C2_6 -174(3) . . . . ?
C4_5 C2_5 C5_5 C2_6 -48(3) . . . . ?
N1_5 C2_5 C5_5 C2_6 70(3) . . . . ?
C2_6 C2_5 C5_5 C4_6 3(3) . . . . ?
C3_6 C2_5 C5_5 C4_6 -65(2) . . . . ?
C5_6 C2_5 C5_5 C4_6 -170.9(17) . . . . ?
N1_6 C2_5 C5_5 C4_6 72.0(16) . . . . ?
C3_5 C2_5 C5_5 C4_6 -170.1(14) . . . . ?
C4_5 C2_5 C5_5 C4_6 -44.6(14) . . . . ?
N1_5 C2_5 C5_5 C4_6 73.5(14) . . . . ?
C2_6 C2_5 C5_5 C5_6 174(3) . . . . ?
C3_6 C2_5 C5_5 C5_6 106(2) . . . . ?
N1_6 C2_5 C5_5 C5_6 -117.1(16) . . . . ?
C3_5 C2_5 C5_5 C5_6 0.8(10) . . . . ?
C4_5 C2_5 C5_5 C5_6 126.3(11) . . . . ?
N1_5 C2_5 C5_5 C5_6 -115.6(11) . . . . ?
C2_6 C2_5 C5_5 C6_5 -99(3) . . . . ?
C3_6 C2_5 C5_5 C6_5 -167.1(17) . . . . ?
C5_6 C2_5 C5_5 C6_5 86.9(11) . . . . ?
N1_6 C2_5 C5_5 C6_5 -30.3(12) . . . . ?
C3_5 C2_5 C5_5 C6_5 87.6(4) . . . . ?
C4_5 C2_5 C5_5 C6_5 -146.8(4) . . . . ?
N1_5 C2_5 C5_5 C6_5 -28.7(4) . . . . ?
C2_6 C5_5 C6_5 C8_5 -118.1(11) . . . . ?
C4_6 C5_5 C6_5 C8_5 161.6(12) . . . . ?
C5_6 C5_5 C6_5 C8_5 -40.6(10) . . . . ?
C2_5 C5_5 C6_5 C8_5 -94.6(4) . . . . ?
C2_6 C5_5 C6_5 C7_5 122.4(11) . . . . ?
C4_6 C5_5 C6_5 C7_5 42.2(13) . . . . ?
C5_6 C5_5 C6_5 C7_5 -160.1(10) . . . . ?
C2_5 C5_5 C6_5 C7_5 145.9(4) . . . . ?
C2_6 C5_5 C6_5 C1_5 3.0(12) . . . . ?
C4_6 C5_5 C6_5 C1_5 -77.3(13) . . . . ?
C5_6 C5_5 C6_5 C1_5 80.5(10) . . . . ?
C2_5 C5_5 C6_5 C1_5 26.4(5) . . . . ?
C2_6 C5_5 C6_5 C6_6 -72.1(12) . . . . ?
C4_6 C5_5 C6_5 C6_6 -152.4(14) . . . . ?
C5_6 C5_5 C6_5 C6_6 5.3(11) . . . . ?
C2_5 C5_5 C6_5 C6_6 -48.7(7) . . . . ?
C2_6 C5_5 C6_5 C7_6 -108.1(16) . . . . ?
C4_6 C5_5 C6_5 C7_6 171.6(16) . . . . ?
C5_6 C5_5 C6_5 C7_6 -30.6(15) . . . . ?
C2_5 C5_5 C6_5 C7_6 -84.7(12) . . . . ?
C1_6 C1_5 C6_5 C8_5 43.5(12) . . . . ?
N1_6 C1_5 C6_5 C8_5 110(2) . . . . ?
N1_5 C1_5 C6_5 C8_5 107.5(5) . . . . ?
B1_3 C1_5 C6_5 C8_5 -69.6(5) . . . . ?
C1_6 C1_5 C6_5 C5_5 -76.8(12) . . . . ?
N1_6 C1_5 C6_5 C5_5 -10(2) . . . . ?
N1_5 C1_5 C6_5 C5_5 -12.8(5) . . . . ?
B1_3 C1_5 C6_5 C5_5 170.1(4) . . . . ?
C1_6 C1_5 C6_5 C7_5 165.1(12) . . . . ?
N1_6 C1_5 C6_5 C7_5 -128(2) . . . . ?
N1_5 C1_5 C6_5 C7_5 -130.9(4) . . . . ?
B1_3 C1_5 C6_5 C7_5 52.0(5) . . . . ?
C1_6 C1_5 C6_5 C6_6 0.4(12) . . . . ?
N1_6 C1_5 C6_5 C6_6 67(2) . . . . ?
N1_5 C1_5 C6_5 C6_6 64.5(7) . . . . ?
B1_3 C1_5 C6_5 C6_6 -112.6(7) . . . . ?
C1_6 C1_5 C6_5 C7_6 41.3(16) . . . . ?
N1_6 C1_5 C6_5 C7_6 108(2) . . . . ?
N1_5 C1_5 C6_5 C7_6 105.4(11) . . . . ?
B1_3 C1_5 C6_5 C7_6 -71.7(11) . . . . ?
C5_5 C6_5 C8_5 C6_6 60.0(8) . . . . ?
C7_5 C6_5 C8_5 C6_6 -178.8(8) . . . . ?
C1_5 C6_5 C8_5 C6_6 -54.6(9) . . . . ?
C7_6 C6_5 C8_5 C6_6 -41(7) . . . . ?
C10 C11_5 C12_5 C12_6 -175(6) . . . . ?
C13_5 C11_5 C12_5 C12_6 -53(6) . . . . ?
C13_6 C11_5 C12_5 C12_6 -58(6) . . . . ?
C12_6 C11_5 C12_5 C11_6 51(18) . . . . ?
C10 C11_5 C12_5 C11_6 -124(18) . . . . ?
C13_5 C11_5 C12_5 C11_6 -2(18) . . . . ?
C13_6 C11_5 C12_5 C11_6 -7(18) . . . . ?
C12_6 C11_5 C13_5 C11_6 161(13) . . . . ?
C10 C11_5 C13_5 C11_6 -58(12) . . . . ?
C12_5 C11_5 C13_5 C11_6 178(12) . . . . ?
C13_6 C11_5 C13_5 C11_6 -20(13) . . . . ?
N1_6 C1_5 C1_6 N1_5 1.3(12) . . . . ?
C6_5 C1_5 C1_6 N1_5 105.5(6) . . . . ?
B1_3 C1_5 C1_6 N1_5 -125.8(5) . . . . ?
N1_5 C1_5 C1_6 N1_6 -1.3(12) . . . . ?
C6_5 C1_5 C1_6 N1_6 104.2(12) . . . . ?
B1_3 C1_5 C1_6 N1_6 -127.1(12) . . . . ?
N1_6 C1_5 C1_6 C6_6 -104.7(17) . . . . ?
N1_5 C1_5 C1_6 C6_6 -106.0(14) . . . . ?
C6_5 C1_5 C1_6 C6_6 -0.5(14) . . . . ?
B1_3 C1_5 C1_6 C6_6 128.2(11) . . . . ?
N1_6 C1_5 C1_6 B1_4 130.4(19) . . . . ?
N1_5 C1_5 C1_6 B1_4 129.1(17) . . . . ?
C6_5 C1_5 C1_6 B1_4 -125.4(13) . . . . ?
B1_3 C1_5 C1_6 B1_4 3.3(16) . . . . ?
C9 N1_5 C1_6 C1_5 110.6(12) . . . . ?
C2_5 N1_5 C1_6 C1_5 -110.3(7) . . . . ?
C2_6 N1_5 C1_6 C1_5 -88.9(14) . . . . ?
C1_5 N1_5 C1_6 N1_6 28(36) . . . . ?
C9 N1_5 C1_6 N1_6 138(36) . . . . ?
C2_5 N1_5 C1_6 N1_6 -83(36) . . . . ?
C2_6 N1_5 C1_6 N1_6 -61(35) . . . . ?
C1_5 N1_5 C1_6 C6_6 96.9(19) . . . . ?
C9 N1_5 C1_6 C6_6 -152.4(13) . . . . ?
C2_5 N1_5 C1_6 C6_6 -13(2) . . . . ?
C2_6 N1_5 C1_6 C6_6 8(2) . . . . ?
C1_5 N1_5 C1_6 B1_4 -81(3) . . . . ?
C9 N1_5 C1_6 B1_4 29(3) . . . . ?
C2_5 N1_5 C1_6 B1_4 168(2) . . . . ?
C2_6 N1_5 C1_6 B1_4 -170(2) . . . . ?
N1_5 C1_5 N1_6 C1_6 25(27) . . . . ?
C6_5 C1_5 N1_6 C1_6 -94.7(13) . . . . ?
B1_3 C1_5 N1_6 C1_6 84.9(18) . . . . ?
C1_6 C1_5 N1_6 C9 -105(4) . . . . ?
N1_5 C1_5 N1_6 C9 -80(26) . . . . ?
C6_5 C1_5 N1_6 C9 160(3) . . . . ?
B1_3 C1_5 N1_6 C9 -20(5) . . . . ?
C1_6 C1_5 N1_6 C2_5 85(3) . . . . ?
N1_5 C1_5 N1_6 C2_5 110(29) . . . . ?
C6_5 C1_5 N1_6 C2_5 -10(3) . . . . ?
B1_3 C1_5 N1_6 C2_5 169.5(13) . . . . ?
C1_6 C1_5 N1_6 C2_6 107(2) . . . . ?
N1_5 C1_5 N1_6 C2_6 132(29) . . . . ?
C6_5 C1_5 N1_6 C2_6 12(3) . . . . ?
B1_3 C1_5 N1_6 C2_6 -168.1(10) . . . . ?
N1_5 C1_6 N1_6 C1_5 -152(36) . . . . ?
C6_6 C1_6 N1_6 C1_5 97(2) . . . . ?
B1_4 C1_6 N1_6 C1_5 -79(3) . . . . ?
C1_5 C1_6 N1_6 C9 113(4) . . . . ?
N1_5 C1_6 N1_6 C9 -39(32) . . . . ?
C6_6 C1_6 N1_6 C9 -150(3) . . . . ?
B1_4 C1_6 N1_6 C9 34(7) . . . . ?
C1_5 C1_6 N1_6 C2_5 -114(3) . . . . ?
N1_5 C1_6 N1_6 C2_5 95(38) . . . . ?
C6_6 C1_6 N1_6 C2_5 -17(4) . . . . ?
B1_4 C1_6 N1_6 C2_5 167(2) . . . . ?
C1_5 C1_6 N1_6 C2_6 -92(4) . . . . ?
N1_5 C1_6 N1_6 C2_6 116(38) . . . . ?
C6_6 C1_6 N1_6 C2_6 4(5) . . . . ?
B1_4 C1_6 N1_6 C2_6 -171(3) . . . . ?
C2_6 C2_5 N1_6 C1_5 69(4) . . . . ?
C3_6 C2_5 N1_6 C1_5 164(2) . . . . ?
C5_6 C2_5 N1_6 C1_5 -29(4) . . . . ?
C5_5 C2_5 N1_6 C1_5 26(3) . . . . ?
C3_5 C2_5 N1_6 C1_5 -91(3) . . . . ?
C4_5 C2_5 N1_6 C1_5 143(2) . . . . ?
N1_5 C2_5 N1_6 C1_5 -114(31) . . . . ?
C2_6 C2_5 N1_6 C1_6 122(4) . . . . ?
C3_6 C2_5 N1_6 C1_6 -143(3) . . . . ?
C5_6 C2_5 N1_6 C1_6 24(4) . . . . ?
C5_5 C2_5 N1_6 C1_6 79(3) . . . . ?
C3_5 C2_5 N1_6 C1_6 -38(4) . . . . ?
C4_5 C2_5 N1_6 C1_6 -163(3) . . . . ?
N1_5 C2_5 N1_6 C1_6 -61(29) . . . . ?
C2_6 C2_5 N1_6 C9 -102(4) . . . . ?
C3_6 C2_5 N1_6 C9 -7(5) . . . . ?
C5_6 C2_5 N1_6 C9 160(2) . . . . ?
C5_5 C2_5 N1_6 C9 -145(3) . . . . ?
C3_5 C2_5 N1_6 C9 98(3) . . . . ?
C4_5 C2_5 N1_6 C9 -28(4) . . . . ?
N1_5 C2_5 N1_6 C9 75(33) . . . . ?
C3_6 C2_5 N1_6 C2_6 95(3) . . . . ?
C5_6 C2_5 N1_6 C2_6 -98(3) . . . . ?
C5_5 C2_5 N1_6 C2_6 -43(2) . . . . ?
C3_5 C2_5 N1_6 C2_6 -161(2) . . . . ?
C4_5 C2_5 N1_6 C2_6 74(2) . . . . ?
N1_5 C2_5 N1_6 C2_6 177(100) . . . . ?
C3_6 C2_5 C2_6 C5_5 128(2) . . . . ?
C5_6 C2_5 C2_6 C5_5 5(3) . . . . ?
N1_6 C2_5 C2_6 C5_5 -111(2) . . . . ?
C3_5 C2_5 C2_6 C5_5 16(7) . . . . ?
C4_5 C2_5 C2_6 C5_5 136(2) . . . . ?
N1_5 C2_5 C2_6 C5_5 -111(2) . . . . ?
C5_6 C2_5 C2_6 C3_6 -124(2) . . . . ?
C5_5 C2_5 C2_6 C3_6 -128(2) . . . . ?
N1_6 C2_5 C2_6 C3_6 120.9(18) . . . . ?
C3_5 C2_5 C2_6 C3_6 -113(6) . . . . ?
C4_5 C2_5 C2_6 C3_6 7.1(19) . . . . ?
N1_5 C2_5 C2_6 C3_6 120.7(17) . . . . ?
C3_6 C2_5 C2_6 C4_6 120(9) . . . . ?
C5_6 C2_5 C2_6 C4_6 -4(10) . . . . ?
C5_5 C2_5 C2_6 C4_6 -9(8) . . . . ?
N1_6 C2_5 C2_6 C4_6 -120(9) . . . . ?
C3_5 C2_5 C2_6 C4_6 7(14) . . . . ?
C4_5 C2_5 C2_6 C4_6 127(10) . . . . ?
N1_5 C2_5 C2_6 C4_6 -120(10) . . . . ?
C3_6 C2_5 C2_6 C5_6 124(2) . . . . ?
C5_5 C2_5 C2_6 C5_6 -5(3) . . . . ?
N1_6 C2_5 C2_6 C5_6 -115.5(17) . . . . ?
C3_5 C2_5 C2_6 C5_6 11(5) . . . . ?
C4_5 C2_5 C2_6 C5_6 130.8(10) . . . . ?
N1_5 C2_5 C2_6 C5_6 -115.6(11) . . . . ?
C3_6 C2_5 C2_6 C4_5 -7.1(19) . . . . ?
C5_6 C2_5 C2_6 C4_5 -130.8(10) . . . . ?
C5_5 C2_5 C2_6 C4_5 -136(2) . . . . ?
N1_6 C2_5 C2_6 C4_5 113.7(13) . . . . ?
C3_5 C2_5 C2_6 C4_5 -120(5) . . . . ?
N1_5 C2_5 C2_6 C4_5 113.6(6) . . . . ?
C3_6 C2_5 C2_6 N1_6 -120.9(18) . . . . ?
C5_6 C2_5 C2_6 N1_6 115.5(17) . . . . ?
C5_5 C2_5 C2_6 N1_6 111(2) . . . . ?
C3_5 C2_5 C2_6 N1_6 127(5) . . . . ?
C4_5 C2_5 C2_6 N1_6 -113.7(13) . . . . ?
N1_5 C2_5 C2_6 N1_6 -0.1(14) . . . . ?
C3_6 C2_5 C2_6 N1_5 -120.7(17) . . . . ?
C5_6 C2_5 C2_6 N1_5 115.6(11) . . . . ?
C5_5 C2_5 C2_6 N1_5 111(2) . . . . ?
N1_6 C2_5 C2_6 N1_5 0.1(14) . . . . ?
C3_5 C2_5 C2_6 N1_5 127(5) . . . . ?
C4_5 C2_5 C2_6 N1_5 -113.6(6) . . . . ?
C4_6 C5_5 C2_6 C2_5 -177(3) . . . . ?
C5_6 C5_5 C2_6 C2_5 -5(3) . . . . ?
C6_5 C5_5 C2_6 C2_5 89(3) . . . . ?
C4_6 C5_5 C2_6 C3_6 -113(3) . . . . ?
C5_6 C5_5 C2_6 C3_6 59(2) . . . . ?
C2_5 C5_5 C2_6 C3_6 64(3) . . . . ?
C6_5 C5_5 C2_6 C3_6 152(2) . . . . ?
C5_6 C5_5 C2_6 C4_6 171.9(16) . . . . ?
C2_5 C5_5 C2_6 C4_6 177(3) . . . . ?
C6_5 C5_5 C2_6 C4_6 -94.9(14) . . . . ?
C4_6 C5_5 C2_6 C5_6 -171.9(16) . . . . ?
C2_5 C5_5 C2_6 C5_6 5(3) . . . . ?
C6_5 C5_5 C2_6 C5_6 93.2(10) . . . . ?
C4_6 C5_5 C2_6 C4_5 -82(3) . . . . ?
C5_6 C5_5 C2_6 C4_5 90(2) . . . . ?
C2_5 C5_5 C2_6 C4_5 94(4) . . . . ?
C6_5 C5_5 C2_6 C4_5 -177(2) . . . . ?
C4_6 C5_5 C2_6 N1_6 99(2) . . . . ?
C5_6 C5_5 C2_6 N1_6 -89(2) . . . . ?
C2_5 C5_5 C2_6 N1_6 -84(3) . . . . ?
C6_5 C5_5 C2_6 N1_6 4(2) . . . . ?
C4_6 C5_5 C2_6 N1_5 101(2) . . . . ?
C5_6 C5_5 C2_6 N1_5 -86.8(16) . . . . ?
C2_5 C5_5 C2_6 N1_5 -82(3) . . . . ?
C6_5 C5_5 C2_6 N1_5 6.5(18) . . . . ?
C3_6 C4_5 C2_6 C2_5 16(4) . . . . ?
C3_6 C4_5 C2_6 C5_5 -92(4) . . . . ?
C2_5 C4_5 C2_6 C5_5 -108(4) . . . . ?
C2_5 C4_5 C2_6 C3_6 -16(4) . . . . ?
C3_6 C4_5 C2_6 C4_6 -149(4) . . . . ?
C2_5 C4_5 C2_6 C4_6 -165(3) . . . . ?
C3_6 C4_5 C2_6 C5_6 -27(4) . . . . ?
C2_5 C4_5 C2_6 C5_6 -42.9(17) . . . . ?
C3_6 C4_5 C2_6 N1_6 87(4) . . . . ?
C2_5 C4_5 C2_6 N1_6 71(3) . . . . ?
C3_6 C4_5 C2_6 N1_5 85(4) . . . . ?
C2_5 C4_5 C2_6 N1_5 69(2) . . . . ?
C1_5 N1_6 C2_6 C2_5 -119(3) . . . . ?
C1_6 N1_6 C2_6 C2_5 -64(4) . . . . ?
C9 N1_6 C2_6 C2_5 91(5) . . . . ?
C1_5 N1_6 C2_6 C5_5 -12(3) . . . . ?
C1_6 N1_6 C2_6 C5_5 43(5) . . . . ?
C9 N1_6 C2_6 C5_5 -162(3) . . . . ?
C2_5 N1_6 C2_6 C5_5 107(3) . . . . ?
C1_5 N1_6 C2_6 C3_6 -167(2) . . . . ?
C1_6 N1_6 C2_6 C3_6 -113(4) . . . . ?
C9 N1_6 C2_6 C3_6 42(4) . . . . ?
C2_5 N1_6 C2_6 C3_6 -49(2) . . . . ?
C1_5 N1_6 C2_6 C4_6 45(3) . . . . ?
C1_6 N1_6 C2_6 C4_6 99(4) . . . . ?
C9 N1_6 C2_6 C4_6 -105(4) . . . . ?
C2_5 N1_6 C2_6 C4_6 164(3) . . . . ?
C1_5 N1_6 C2_6 C5_6 -69(3) . . . . ?
C1_6 N1_6 C2_6 C5_6 -15(4) . . . . ?
C9 N1_6 C2_6 C5_6 140(4) . . . . ?
C2_5 N1_6 C2_6 C5_6 49(2) . . . . ?
C1_5 N1_6 C2_6 C4_5 169(2) . . . . ?
C1_6 N1_6 C2_6 C4_5 -136(4) . . . . ?
C9 N1_6 C2_6 C4_5 19(4) . . . . ?
C2_5 N1_6 C2_6 C4_5 -72(2) . . . . ?
C1_5 N1_6 C2_6 N1_5 -123(36) . . . . ?
C1_6 N1_6 C2_6 N1_5 -68(34) . . . . ?
C9 N1_6 C2_6 N1_5 87(39) . . . . ?
C2_5 N1_6 C2_6 N1_5 -4(36) . . . . ?
C1_6 N1_5 C2_6 C2_5 -67(3) . . . . ?
C1_5 N1_5 C2_6 C2_5 -121(2) . . . . ?
C9 N1_5 C2_6 C2_5 95(2) . . . . ?
C1_6 N1_5 C2_6 C5_5 39(2) . . . . ?
C1_5 N1_5 C2_6 C5_5 -14.9(18) . . . . ?
C9 N1_5 C2_6 C5_5 -158.9(11) . . . . ?
C2_5 N1_5 C2_6 C5_5 106(3) . . . . ?
C1_6 N1_5 C2_6 C3_6 -115(2) . . . . ?
C1_5 N1_5 C2_6 C3_6 -169.5(14) . . . . ?
C9 N1_5 C2_6 C3_6 46.5(17) . . . . ?
C2_5 N1_5 C2_6 C3_6 -48.2(19) . . . . ?
C1_6 N1_5 C2_6 C4_6 96(2) . . . . ?
C1_5 N1_5 C2_6 C4_6 42.0(18) . . . . ?
C9 N1_5 C2_6 C4_6 -102.0(18) . . . . ?
C2_5 N1_5 C2_6 C4_6 163(3) . . . . ?
C1_6 N1_5 C2_6 C5_6 -18(2) . . . . ?
C1_5 N1_5 C2_6 C5_6 -72.3(15) . . . . ?
C9 N1_5 C2_6 C5_6 143.7(12) . . . . ?
C2_5 N1_5 C2_6 C5_6 49.1(18) . . . . ?
C1_6 N1_5 C2_6 C4_5 -138.4(16) . . . . ?
C1_5 N1_5 C2_6 C4_5 167.6(10) . . . . ?
C9 N1_5 C2_6 C4_5 23.6(18) . . . . ?
C2_5 N1_5 C2_6 C4_5 -71(2) . . . . ?
C1_6 N1_5 C2_6 N1_6 109(37) . . . . ?
C1_5 N1_5 C2_6 N1_6 55(37) . . . . ?
C9 N1_5 C2_6 N1_6 -89(36) . . . . ?
C2_5 N1_5 C2_6 N1_6 176(100) . . . . ?
C2_6 C4_5 C3_6 C2_5 -8(2) . . . . ?
C2_5 C4_5 C3_6 C2_6 8(2) . . . . ?
C2_5 C4_5 C3_6 C3_5 2(9) . . . . ?
C2_6 C4_5 C3_6 C3_5 -6(11) . . . . ?
C2_6 C2_5 C3_6 C4_5 20(5) . . . . ?
C5_6 C2_5 C3_6 C4_5 129(4) . . . . ?
C5_5 C2_5 C3_6 C4_5 63(5) . . . . ?
N1_6 C2_5 C3_6 C4_5 -64(5) . . . . ?
C3_5 C2_5 C3_6 C4_5 179(4) . . . . ?
N1_5 C2_5 C3_6 C4_5 -67(5) . . . . ?
C5_6 C2_5 C3_6 C2_6 109(3) . . . . ?
C5_5 C2_5 C3_6 C2_6 43(2) . . . . ?
N1_6 C2_5 C3_6 C2_6 -84(3) . . . . ?
C3_5 C2_5 C3_6 C2_6 159(2) . . . . ?
C4_5 C2_5 C3_6 C2_6 -20(5) . . . . ?
N1_5 C2_5 C3_6 C2_6 -87(3) . . . . ?
C2_6 C2_5 C3_6 C3_5 -159(2) . . . . ?
C5_6 C2_5 C3_6 C3_5 -50.3(16) . . . . ?
C5_5 C2_5 C3_6 C3_5 -116.1(11) . . . . ?
N1_6 C2_5 C3_6 C3_5 117(2) . . . . ?
C4_5 C2_5 C3_6 C3_5 -179(4) . . . . ?
N1_5 C2_5 C3_6 C3_5 113.8(10) . . . . ?
C2_5 C2_6 C3_6 C4_5 -161(5) . . . . ?
C5_5 C2_6 C3_6 C4_5 110(4) . . . . ?
C4_6 C2_6 C3_6 C4_5 39(5) . . . . ?
C5_6 C2_6 C3_6 C4_5 155(4) . . . . ?
N1_6 C2_6 C3_6 C4_5 -101(4) . . . . ?
N1_5 C2_6 C3_6 C4_5 -102(4) . . . . ?
C5_5 C2_6 C3_6 C2_5 -89(3) . . . . ?
C4_6 C2_6 C3_6 C2_5 -160(4) . . . . ?
C5_6 C2_6 C3_6 C2_5 -43(2) . . . . ?
C4_5 C2_6 C3_6 C2_5 161(5) . . . . ?
N1_6 C2_6 C3_6 C2_5 61(3) . . . . ?
N1_5 C2_6 C3_6 C2_5 59(2) . . . . ?
C2_5 C2_6 C3_6 C3_5 16.6(19) . . . . ?
C5_5 C2_6 C3_6 C3_5 -72(2) . . . . ?
C4_6 C2_6 C3_6 C3_5 -143(2) . . . . ?
C5_6 C2_6 C3_6 C3_5 -26.7(12) . . . . ?
C4_5 C2_6 C3_6 C3_5 178(4) . . . . ?
N1_6 C2_6 C3_6 C3_5 77.3(18) . . . . ?
N1_5 C2_6 C3_6 C3_5 75.9(12) . . . . ?
C5_6 C5_5 C4_6 C2_6 -17(3) . . . . ?
C2_5 C5_5 C4_6 C2_6 -1.3(12) . . . . ?
C6_5 C5_5 C4_6 C2_6 107.8(11) . . . . ?
C2_5 C2_6 C4_6 C5_5 11(9) . . . . ?
C3_6 C2_6 C4_6 C5_5 118(3) . . . . ?
C5_6 C2_6 C4_6 C5_5 7.0(14) . . . . ?
C4_5 C2_6 C4_6 C5_5 133(2) . . . . ?
N1_6 C2_6 C4_6 C5_5 -104.0(19) . . . . ?
N1_5 C2_6 C4_6 C5_5 -103.6(18) . . . . ?
C2_6 C2_5 C5_6 C5_5 -4(2) . . . . ?
C3_6 C2_5 C5_6 C5_5 -111.8(19) . . . . ?
N1_6 C2_5 C5_6 C5_5 81(3) . . . . ?
C3_5 C2_5 C5_6 C5_5 -179.1(12) . . . . ?
C4_5 C2_5 C5_6 C5_5 -89.6(13) . . . . ?
N1_5 C2_5 C5_6 C5_5 83.2(9) . . . . ?
C2_6 C2_5 C5_6 C3_5 175(2) . . . . ?
C3_6 C2_5 C5_6 C3_5 67(2) . . . . ?
C5_5 C2_5 C5_6 C3_5 179.1(12) . . . . ?
N1_6 C2_5 C5_6 C3_5 -100(3) . . . . ?
C4_5 C2_5 C5_6 C3_5 89.5(13) . . . . ?
N1_5 C2_5 C5_6 C3_5 -97.7(9) . . . . ?
C2_6 C2_5 C5_6 C6_6 -103(3) . . . . ?
C3_6 C2_5 C5_6 C6_6 149(2) . . . . ?
C5_5 C2_5 C5_6 C6_6 -99.0(17) . . . . ?
N1_6 C2_5 C5_6 C6_6 -18(3) . . . . ?
C3_5 C2_5 C5_6 C6_6 81.9(15) . . . . ?
C4_5 C2_5 C5_6 C6_6 171.5(10) . . . . ?
N1_5 C2_5 C5_6 C6_6 -16(2) . . . . ?
C3_6 C2_5 C5_6 C2_6 -108(3) . . . . ?
C5_5 C2_5 C5_6 C2_6 4(2) . . . . ?
N1_6 C2_5 C5_6 C2_6 85(3) . . . . ?
C3_5 C2_5 C5_6 C2_6 -175(2) . . . . ?
C4_5 C2_5 C5_6 C2_6 -85(2) . . . . ?
N1_5 C2_5 C5_6 C2_6 87(2) . . . . ?
C2_6 C5_5 C5_6 C2_5 2.2(13) . . . . ?
C4_6 C5_5 C5_6 C2_5 20(4) . . . . ?
C6_5 C5_5 C5_6 C2_5 -105.6(7) . . . . ?
C2_6 C5_5 C5_6 C3_5 1(3) . . . . ?
C4_6 C5_5 C5_6 C3_5 18(5) . . . . ?
C2_5 C5_5 C5_6 C3_5 -1.4(18) . . . . ?
C6_5 C5_5 C5_6 C3_5 -107(2) . . . . ?
C2_6 C5_5 C5_6 C6_6 101.3(16) . . . . ?
C4_6 C5_5 C5_6 C6_6 119(3) . . . . ?
C2_5 C5_5 C5_6 C6_6 99.0(14) . . . . ?
C6_5 C5_5 C5_6 C6_6 -6.6(13) . . . . ?
C4_6 C5_5 C5_6 C2_6 18(3) . . . . ?
C2_5 C5_5 C5_6 C2_6 -2.2(13) . . . . ?
C6_5 C5_5 C5_6 C2_6 -107.8(11) . . . . ?
C6_6 C3_5 C5_6 C2_5 104.2(12) . . . . ?
C8_6 C3_5 C5_6 C2_5 133.4(10) . . . . ?
C3_6 C3_5 C5_6 C2_5 -30.7(11) . . . . ?
C2_5 C3_5 C5_6 C5_5 1.4(18) . . . . ?
C6_6 C3_5 C5_6 C5_5 106(3) . . . . ?
C8_6 C3_5 C5_6 C5_5 135(3) . . . . ?
C3_6 C3_5 C5_6 C5_5 -29(3) . . . . ?
C2_5 C3_5 C5_6 C6_6 -104.2(12) . . . . ?
C8_6 C3_5 C5_6 C6_6 29.2(11) . . . . ?
C3_6 C3_5 C5_6 C6_6 -134.9(13) . . . . ?
C2_5 C3_5 C5_6 C2_6 2.0(8) . . . . ?
C6_6 C3_5 C5_6 C2_6 106.2(14) . . . . ?
C8_6 C3_5 C5_6 C2_6 135.4(12) . . . . ?
C3_6 C3_5 C5_6 C2_6 -28.7(12) . . . . ?
C5_5 C2_6 C5_6 C2_5 -175(3) . . . . ?
C3_6 C2_6 C5_6 C2_5 44(2) . . . . ?
C4_6 C2_6 C5_6 C2_5 179(3) . . . . ?
C4_5 C2_6 C5_6 C2_5 54.1(19) . . . . ?
N1_6 C2_6 C5_6 C2_5 -64(3) . . . . ?
N1_5 C2_6 C5_6 C2_5 -62(2) . . . . ?
C2_5 C2_6 C5_6 C5_5 175(3) . . . . ?
C3_6 C2_6 C5_6 C5_5 -141(2) . . . . ?
C4_6 C2_6 C5_6 C5_5 -6.6(13) . . . . ?
C4_5 C2_6 C5_6 C5_5 -131.3(19) . . . . ?
N1_6 C2_6 C5_6 C5_5 111(2) . . . . ?
N1_5 C2_6 C5_6 C5_5 112.3(16) . . . . ?
C2_5 C2_6 C5_6 C3_5 -5(2) . . . . ?
C5_5 C2_6 C5_6 C3_5 -179.5(16) . . . . ?
C3_6 C2_6 C5_6 C3_5 39.4(18) . . . . ?
C4_6 C2_6 C5_6 C3_5 173.9(16) . . . . ?
C4_5 C2_6 C5_6 C3_5 49.2(16) . . . . ?
N1_6 C2_6 C5_6 C3_5 -69(2) . . . . ?
N1_5 C2_6 C5_6 C3_5 -67.1(14) . . . . ?
C2_5 C2_6 C5_6 C6_6 83(3) . . . . ?
C5_5 C2_6 C5_6 C6_6 -91.9(19) . . . . ?
C3_6 C2_6 C5_6 C6_6 127(2) . . . . ?
C4_6 C2_6 C5_6 C6_6 -99(2) . . . . ?
C4_5 C2_6 C5_6 C6_6 136.8(18) . . . . ?
N1_6 C2_6 C5_6 C6_6 19(3) . . . . ?
N1_5 C2_6 C5_6 C6_6 20(2) . . . . ?
C2_5 C5_6 C6_6 C8_6 -110.4(19) . . . . ?
C5_5 C5_6 C6_6 C8_6 176.1(16) . . . . ?
C3_5 C5_6 C6_6 C8_6 -40.4(16) . . . . ?
C2_6 C5_6 C6_6 C8_6 -134.1(19) . . . . ?
C2_5 C5_6 C6_6 C7_6 135(2) . . . . ?
C5_5 C5_6 C6_6 C7_6 61(2) . . . . ?
C3_5 C5_6 C6_6 C7_6 -155(2) . . . . ?
C2_6 C5_6 C6_6 C7_6 111(2) . . . . ?
C2_5 C5_6 C6_6 C1_6 6(2) . . . . ?
C5_5 C5_6 C6_6 C1_6 -67(2) . . . . ?
C3_5 C5_6 C6_6 C1_6 76.4(17) . . . . ?
C2_6 C5_6 C6_6 C1_6 -17(2) . . . . ?
C2_5 C5_6 C6_6 C8_5 123.9(17) . . . . ?
C5_5 C5_6 C6_6 C8_5 50.3(16) . . . . ?
C3_5 C5_6 C6_6 C8_5 -166.2(14) . . . . ?
C2_6 C5_6 C6_6 C8_5 100.2(18) . . . . ?
C2_5 C5_6 C6_6 C6_5 79.1(15) . . . . ?
C5_5 C5_6 C6_6 C6_5 5.5(11) . . . . ?
C3_5 C5_6 C6_6 C6_5 149.0(11) . . . . ?
C2_6 C5_6 C6_6 C6_5 55.4(16) . . . . ?
C2_5 C5_6 C6_6 C3_5 -69.9(15) . . . . ?
C5_5 C5_6 C6_6 C3_5 -143.5(18) . . . . ?
C2_6 C5_6 C6_6 C3_5 -93.6(17) . . . . ?
C1_5 C1_6 C6_6 C5_6 75(2) . . . . ?
N1_5 C1_6 C6_6 C5_6 6(3) . . . . ?
N1_6 C1_6 C6_6 C5_6 8(4) . . . . ?
B1_4 C1_6 C6_6 C5_6 -176(2) . . . . ?
C1_5 C1_6 C6_6 C8_6 -175.9(17) . . . . ?
N1_5 C1_6 C6_6 C8_6 115(2) . . . . ?
N1_6 C1_6 C6_6 C8_6 117(3) . . . . ?
B1_4 C1_6 C6_6 C8_6 -67(3) . . . . ?
C1_5 C1_6 C6_6 C7_6 -57(2) . . . . ?
N1_5 C1_6 C6_6 C7_6 -127(2) . . . . ?
N1_6 C1_6 C6_6 C7_6 -124(4) . . . . ?
B1_4 C1_6 C6_6 C7_6 52(3) . . . . ?
C1_5 C1_6 C6_6 C8_5 -39.5(18) . . . . ?
N1_5 C1_6 C6_6 C8_5 -108.6(19) . . . . ?
N1_6 C1_6 C6_6 C8_5 -106(3) . . . . ?
B1_4 C1_6 C6_6 C8_5 70(3) . . . . ?
C1_5 C1_6 C6_6 C6_5 0.5(12) . . . . ?
N1_5 C1_6 C6_6 C6_5 -68.7(17) . . . . ?
N1_6 C1_6 C6_6 C6_5 -66(3) . . . . ?
B1_4 C1_6 C6_6 C6_5 110(2) . . . . ?
C1_5 C1_6 C6_6 C3_5 117.2(15) . . . . ?
N1_5 C1_6 C6_6 C3_5 48.0(19) . . . . ?
N1_6 C1_6 C6_6 C3_5 51(3) . . . . ?
B1_4 C1_6 C6_6 C3_5 -133(2) . . . . ?
C6_5 C8_5 C6_6 C5_6 -61.6(12) . . . . ?
C6_5 C8_5 C6_6 C8_6 -174.8(18) . . . . ?
C6_5 C8_5 C6_6 C7_6 153(6) . . . . ?
C6_5 C8_5 C6_6 C1_6 52.5(12) . . . . ?
C6_5 C8_5 C6_6 C3_5 -80(2) . . . . ?
C8_5 C6_5 C6_6 C5_6 120.8(13) . . . . ?
C5_5 C6_5 C6_6 C5_6 -4.7(9) . . . . ?
C7_5 C6_5 C6_6 C5_6 124(2) . . . . ?
C1_5 C6_5 C6_6 C5_6 -109.4(10) . . . . ?
C7_6 C6_5 C6_6 C5_6 129(2) . . . . ?
C8_5 C6_5 C6_6 C7_6 -8.3(19) . . . . ?
C5_5 C6_5 C6_6 C7_6 -133.7(18) . . . . ?
C7_5 C6_5 C6_6 C7_6 -5(3) . . . . ?
C1_5 C6_5 C6_6 C7_6 121.6(18) . . . . ?
C8_5 C6_5 C6_6 C1_6 -130.2(13) . . . . ?
C5_5 C6_5 C6_6 C1_6 104.4(10) . . . . ?
C7_5 C6_5 C6_6 C1_6 -127(2) . . . . ?
C1_5 C6_5 C6_6 C1_6 -0.3(9) . . . . ?
C7_6 C6_5 C6_6 C1_6 -121.9(19) . . . . ?
C5_5 C6_5 C6_6 C8_5 -125.4(6) . . . . ?
C7_5 C6_5 C6_6 C8_5 4(3) . . . . ?
C1_5 C6_5 C6_6 C8_5 129.8(7) . . . . ?
C7_6 C6_5 C6_6 C8_5 8.3(19) . . . . ?
C8_5 C6_5 C6_6 C3_5 144.1(14) . . . . ?
C5_5 C6_5 C6_6 C3_5 18.7(9) . . . . ?
C7_5 C6_5 C6_6 C3_5 147.8(15) . . . . ?
C1_5 C6_5 C6_6 C3_5 -86.0(10) . . . . ?
C7_6 C6_5 C6_6 C3_5 152(2) . . . . ?
C5_6 C6_6 C7_6 C6_5 -61.6(19) . . . . ?
C8_6 C6_6 C7_6 C6_5 -174.2(17) . . . . ?
C1_6 C6_6 C7_6 C6_5 63.4(17) . . . . ?
C8_5 C6_6 C7_6 C6_5 -23(5) . . . . ?
C3_5 C6_6 C7_6 C6_5 -104(4) . . . . ?
C8_5 C6_5 C7_6 C6_6 133(8) . . . . ?
C5_5 C6_5 C7_6 C6_6 51.0(16) . . . . ?
C7_5 C6_5 C7_6 C6_6 178.5(10) . . . . ?
C1_5 C6_5 C7_6 C6_6 -59.1(15) . . . . ?
C5_6 C6_6 C8_6 C3_5 28.9(12) . . . . ?
C7_6 C6_6 C8_6 C3_5 154.3(19) . . . . ?
C1_6 C6_6 C8_6 C3_5 -83.0(14) . . . . ?
C8_5 C6_6 C8_6 C3_5 145.0(16) . . . . ?
C11_5 C13_5 C11_6 C12_6 -16(11) . . . . ?
C11_5 C13_5 C11_6 C10 110(15) . . . . ?
C11_5 C13_5 C11_6 C13_6 161(13) . . . . ?
C11_5 C13_5 C11_6 C12_5 -1(10) . . . . ?
C12_6 C12_5 C11_6 C13_5 -56(6) . . . . ?
C11_5 C12_5 C11_6 C13_5 177(20) . . . . ?
C11_5 C12_5 C11_6 C12_6 -127(19) . . . . ?
C12_6 C12_5 C11_6 C10 177(6) . . . . ?
C11_5 C12_5 C11_6 C10 50(16) . . . . ?
C12_6 C12_5 C11_6 C13_6 -62(6) . . . . ?
C11_5 C12_5 C11_6 C13_6 171(20) . . . . ?
C11_6 C12_5 C12_6 C11_5 -4(2) . . . . ?
C11_5 C12_5 C12_6 C11_6 4(2) . . . . ?
C10 C11_5 C12_6 C12_5 6(7) . . . . ?
C13_5 C11_5 C12_6 C12_5 131(5) . . . . ?
C13_6 C11_5 C12_6 C12_5 130(5) . . . . ?
C10 C11_5 C12_6 C11_6 -142(17) . . . . ?
C13_5 C11_5 C12_6 C11_6 -18(16) . . . . ?
C12_5 C11_5 C12_6 C11_6 -148(15) . . . . ?
C13_6 C11_5 C12_6 C11_6 -18(16) . . . . ?
C13_5 C11_6 C12_6 C12_5 127(6) . . . . ?
C10 C11_6 C12_6 C12_5 -3(7) . . . . ?
C13_6 C11_6 C12_6 C12_5 126(6) . . . . ?
C13_5 C11_6 C12_6 C11_5 160(18) . . . . ?
C10 C11_6 C12_6 C11_5 30(13) . . . . ?
C13_6 C11_6 C12_6 C11_5 159(18) . . . . ?
C12_5 C11_6 C12_6 C11_5 33(16) . . . . ?
C13_5 C11_6 C13_6 C11_5 -26(15) . . . . ?
C12_6 C11_6 C13_6 C11_5 -23(12) . . . . ?
C10 C11_6 C13_6 C11_5 109(16) . . . . ?
C12_5 C11_6 C13_6 C11_5 -6(12) . . . . ?
C12_6 C11_5 C13_6 C11_6 154(15) . . . . ?
C10 C11_5 C13_6 C11_6 -64(14) . . . . ?
C13_5 C11_5 C13_6 C11_6 152(16) . . . . ?
C12_5 C11_5 C13_6 C11_6 173(14) . . . . ?
C1_6 N1_5 C9 C17 57.5(16) . . . . ?
C1_5 N1_5 C9 C17 123.1(6) . . . . ?
C2_5 N1_5 C9 C17 -75.9(5) . . . . ?
C2_6 N1_5 C9 C17 -101.8(11) . . . . ?
C1_6 N1_5 C9 C10 -129.5(15) . . . . ?
C1_5 N1_5 C9 C10 -63.9(6) . . . . ?
C2_5 N1_5 C9 C10 97.1(6) . . . . ?
C2_6 N1_5 C9 C10 71.2(12) . . . . ?
C1_6 N1_5 C9 N1_6 -142(40) . . . . ?
C1_5 N1_5 C9 N1_6 -77(40) . . . . ?
C2_5 N1_5 C9 N1_6 84(39) . . . . ?
C2_6 N1_5 C9 N1_6 59(39) . . . . ?
C1_5 N1_6 C9 C17 119(4) . . . . ?
C1_6 N1_6 C9 C17 55(5) . . . . ?
C2_5 N1_6 C9 C17 -71(3) . . . . ?
C2_6 N1_6 C9 C17 -98(3) . . . . ?
C1_5 N1_6 C9 C10 -69(3) . . . . ?
C1_6 N1_6 C9 C10 -133(4) . . . . ?
C2_5 N1_6 C9 C10 101(3) . . . . ?
C2_6 N1_6 C9 C10 74(4) . . . . ?
C1_5 N1_6 C9 N1_5 98(37) . . . . ?
C1_6 N1_6 C9 N1_5 35(36) . . . . ?
C2_5 N1_6 C9 N1_5 -92(42) . . . . ?
C2_6 N1_6 C9 N1_5 -118(42) . . . . ?
C17 C9 C10 C14 0.8(4) . . . . ?
N1_5 C9 C10 C14 -172.1(3) . . . . ?
N1_6 C9 C10 C14 -171.5(13) . . . . ?
C17 C9 C10 C11_5 -178.6(3) . . . . ?
N1_5 C9 C10 C11_5 8.4(5) . . . . ?
N1_6 C9 C10 C11_5 9.0(14) . . . . ?
C17 C9 C10 C11_6 -165.5(16) . . . . ?
N1_5 C9 C10 C11_6 21.6(16) . . . . ?
N1_6 C9 C10 C11_6 22(2) . . . . ?
C12_6 C11_5 C10 C14 56(3) . . . . ?
C13_5 C11_5 C10 C14 -62.4(5) . . . . ?
C12_5 C11_5 C10 C14 58.9(5) . . . . ?
C13_6 C11_5 C10 C14 -71.2(17) . . . . ?
C12_6 C11_5 C10 C9 -124(3) . . . . ?
C13_5 C11_5 C10 C9 117.0(4) . . . . ?
C12_5 C11_5 C10 C9 -121.6(4) . . . . ?
C13_6 C11_5 C10 C9 108.3(17) . . . . ?
C12_6 C11_5 C10 C11_6 154(13) . . . . ?
C13_5 C11_5 C10 C11_6 35(12) . . . . ?
C12_5 C11_5 C10 C11_6 156(12) . . . . ?
C13_6 C11_5 C10 C11_6 26(11) . . . . ?
C13_5 C11_6 C10 C14 -44(4) . . . . ?
C12_6 C11_6 C10 C14 71(4) . . . . ?
C13_6 C11_6 C10 C14 -59(3) . . . . ?
C12_5 C11_6 C10 C14 70(2) . . . . ?
C13_5 C11_6 C10 C9 122(3) . . . . ?
C12_6 C11_6 C10 C9 -123(3) . . . . ?
C13_6 C11_6 C10 C9 108(3) . . . . ?
C12_5 C11_6 C10 C9 -124.0(18) . . . . ?
C13_5 C11_6 C10 C11_5 -133(15) . . . . ?
C12_6 C11_6 C10 C11_5 -18(9) . . . . ?
C13_6 C11_6 C10 C11_5 -147(14) . . . . ?
C12_5 C11_6 C10 C11_5 -19(10) . . . . ?
C9 C10 C14 C15 0.8(4) . . . . ?
C11_5 C10 C14 C15 -179.7(3) . . . . ?
C11_6 C10 C14 C15 167.7(15) . . . . ?
C10 C14 C15 C16 -1.0(5) . . . . ?
C14 C15 C16 C17 -0.4(5) . . . . ?
C15 C16 C17 C9 2.0(4) . . . . ?
C15 C16 C17 C18 -175.2(3) . . . . ?
C10 C9 C17 C16 -2.2(4) . . . . ?
N1_5 C9 C17 C16 170.5(3) . . . . ?
N1_6 C9 C17 C16 169.6(13) . . . . ?
C10 C9 C17 C18 174.8(3) . . . . ?
N1_5 C9 C17 C18 -12.5(5) . . . . ?
N1_6 C9 C17 C18 -13.5(13) . . . . ?
C16 C17 C18 C20 60.4(4) . . . . ?
C9 C17 C18 C20 -116.5(3) . . . . ?
C16 C17 C18 C19 -61.8(4) . . . . ?
C9 C17 C18 C19 121.2(3) . . . . ?
N3_2 C31_1 N3_1 C31_2 141(29) . . . . ?
C36_2 C31_1 N3_1 C31_2 -85(8) . . . . ?
C36_1 C31_1 N3_1 C31_2 -90(8) . . . . ?
B2_3 C31_1 N3_1 C31_2 89(8) . . . . ?
B2_4 C31_1 N3_1 C31_2 56(8) . . . . ?
N3_2 C31_1 N3_1 C39 40(25) . . . . ?
C36_2 C31_1 N3_1 C39 173.7(13) . . . . ?
C36_1 C31_1 N3_1 C39 168.7(5) . . . . ?
B2_3 C31_1 N3_1 C39 -11.9(10) . . . . ?
B2_4 C31_1 N3_1 C39 -45.7(15) . . . . ?
N3_2 C31_1 N3_1 C32_1 -128(26) . . . . ?
C36_2 C31_1 N3_1 C32_1 5.2(13) . . . . ?
C36_1 C31_1 N3_1 C32_1 0.3(7) . . . . ?
B2_3 C31_1 N3_1 C32_1 179.6(4) . . . . ?
B2_4 C31_1 N3_1 C32_1 145.9(13) . . . . ?
N3_2 C31_1 N3_1 C32_2 -115(26) . . . . ?
C36_2 C31_1 N3_1 C32_2 18.8(17) . . . . ?
C36_1 C31_1 N3_1 C32_2 13.9(13) . . . . ?
B2_3 C31_1 N3_1 C32_2 -166.8(11) . . . . ?
B2_4 C31_1 N3_1 C32_2 159.5(17) . . . . ?
C31_2 N3_1 C32_1 C35_2 4(3) . . . . ?
C31_1 N3_1 C32_1 C35_2 -6.8(15) . . . . ?
C39 N3_1 C32_1 C35_2 -176.2(14) . . . . ?
C32_2 N3_1 C32_1 C35_2 -122(4) . . . . ?
C31_2 N3_1 C32_1 C33_2 -142(3) . . . . ?
C31_1 N3_1 C32_1 C33_2 -153.3(13) . . . . ?
C39 N3_1 C32_1 C33_2 37.2(13) . . . . ?
C32_2 N3_1 C32_1 C33_2 91(4) . . . . ?
C31_2 N3_1 C32_1 C34_1 146(2) . . . . ?
C31_1 N3_1 C32_1 C34_1 134.4(5) . . . . ?
C39 N3_1 C32_1 C34_1 -35.0(6) . . . . ?
C32_2 N3_1 C32_1 C34_1 19(4) . . . . ?
C31_2 N3_1 C32_1 C33_1 -92(2) . . . . ?
C31_1 N3_1 C32_1 C33_1 -103.5(6) . . . . ?
C39 N3_1 C32_1 C33_1 87.0(5) . . . . ?
C32_2 N3_1 C32_1 C33_1 141(4) . . . . ?
C31_2 N3_1 C32_1 C35_1 27(2) . . . . ?
C31_1 N3_1 C32_1 C35_1 16.2(6) . . . . ?
C39 N3_1 C32_1 C35_1 -153.2(5) . . . . ?
C32_2 N3_1 C32_1 C35_1 -99(4) . . . . ?
C31_2 N3_1 C32_1 N3_2 159(24) . . . . ?
C31_1 N3_1 C32_1 N3_2 148(24) . . . . ?
C39 N3_1 C32_1 N3_2 -22(24) . . . . ?
C32_2 N3_1 C32_1 N3_2 32(23) . . . . ?
C31_2 N3_1 C32_1 C34_2 115(3) . . . . ?
C31_1 N3_1 C32_1 C34_2 103.3(10) . . . . ?
C39 N3_1 C32_1 C34_2 -66.1(10) . . . . ?
C32_2 N3_1 C32_1 C34_2 -12(4) . . . . ?
C35_2 C32_1 C33_1 C33_2 148.0(18) . . . . ?
C34_1 C32_1 C33_1 C33_2 19.9(14) . . . . ?
C35_1 C32_1 C33_1 C33_2 145.5(15) . . . . ?
N3_1 C32_1 C33_1 C33_2 -102.8(15) . . . . ?
N3_2 C32_1 C33_1 C33_2 -97.4(18) . . . . ?
C34_2 C32_1 C33_1 C33_2 33.9(19) . . . . ?
C35_2 C32_1 C33_1 C32_2 142(8) . . . . ?
C33_2 C32_1 C33_1 C32_2 -6(7) . . . . ?
C34_1 C32_1 C33_1 C32_2 14(7) . . . . ?
C35_1 C32_1 C33_1 C32_2 139(7) . . . . ?
N3_1 C32_1 C33_1 C32_2 -109(7) . . . . ?
N3_2 C32_1 C33_1 C32_2 -104(7) . . . . ?
C34_2 C32_1 C33_1 C32_2 28(7) . . . . ?
C33_2 C32_1 C33_1 C35_2 -148.0(18) . . . . ?
C34_1 C32_1 C33_1 C35_2 -128.0(11) . . . . ?
C35_1 C32_1 C33_1 C35_2 -2.5(11) . . . . ?
N3_1 C32_1 C33_1 C35_2 109.2(11) . . . . ?
N3_2 C32_1 C33_1 C35_2 114.6(17) . . . . ?
C34_2 C32_1 C33_1 C35_2 -114.1(17) . . . . ?
C35_2 C32_1 C34_1 C34_2 59(2) . . . . ?
C33_2 C32_1 C34_1 C34_2 178.3(19) . . . . ?
C33_1 C32_1 C34_1 C34_2 162.8(15) . . . . ?
C35_1 C32_1 C34_1 C34_2 36.7(15) . . . . ?
N3_1 C32_1 C34_1 C34_2 -73.8(16) . . . . ?
N3_2 C32_1 C34_1 C34_2 -75(2) . . . . ?
C35_2 C32_1 C34_1 C32_2 94(9) . . . . ?
C33_2 C32_1 C34_1 C32_2 -147(9) . . . . ?
C33_1 C32_1 C34_1 C32_2 -162(9) . . . . ?
C35_1 C32_1 C34_1 C32_2 72(9) . . . . ?
N3_1 C32_1 C34_1 C32_2 -39(9) . . . . ?
N3_2 C32_1 C34_1 C32_2 -40(9) . . . . ?
C34_2 C32_1 C34_1 C32_2 35(9) . . . . ?
C35_2 C32_1 C34_1 C33_2 -119.3(18) . . . . ?
C33_1 C32_1 C34_1 C33_2 -15.5(11) . . . . ?
C35_1 C32_1 C34_1 C33_2 -141.5(12) . . . . ?
N3_1 C32_1 C34_1 C33_2 107.9(12) . . . . ?
N3_2 C32_1 C34_1 C33_2 107(2) . . . . ?
C34_2 C32_1 C34_1 C33_2 -178.3(19) . . . . ?
C33_2 C32_1 C35_1 C35_2 51(3) . . . . ?
C34_1 C32_1 C35_1 C35_2 130(3) . . . . ?
C33_1 C32_1 C35_1 C35_2 6(3) . . . . ?
N3_1 C32_1 C35_1 C35_2 -113(3) . . . . ?
N3_2 C32_1 C35_1 C35_2 -117(3) . . . . ?
C34_2 C32_1 C35_1 C35_2 149(3) . . . . ?
C35_2 C32_1 C35_1 C36_2 82(3) . . . . ?
C33_2 C32_1 C35_1 C36_2 132(2) . . . . ?
C34_1 C32_1 C35_1 C36_2 -148.1(13) . . . . ?
C33_1 C32_1 C35_1 C36_2 87.8(13) . . . . ?
N3_1 C32_1 C35_1 C36_2 -31.0(13) . . . . ?
N3_2 C32_1 C35_1 C36_2 -35(2) . . . . ?
C34_2 C32_1 C35_1 C36_2 -129.5(15) . . . . ?
C35_2 C32_1 C35_1 C36_1 87(3) . . . . ?
C33_2 C32_1 C35_1 C36_1 137.8(19) . . . . ?
C34_1 C32_1 C35_1 C36_1 -142.6(3) . . . . ?
C33_1 C32_1 C35_1 C36_1 93.3(4) . . . . ?
N3_1 C32_1 C35_1 C36_1 -25.5(4) . . . . ?
N3_2 C32_1 C35_1 C36_1 -29.5(19) . . . . ?
C34_2 C32_1 C35_1 C36_1 -124.1(8) . . . . ?
C35_2 C32_1 C35_1 C32_2 -160(6) . . . . ?
C33_2 C32_1 C35_1 C32_2 -109(5) . . . . ?
C34_1 C32_1 C35_1 C32_2 -30(4) . . . . ?
C33_1 C32_1 C35_1 C32_2 -154(5) . . . . ?
N3_1 C32_1 C35_1 C32_2 87(5) . . . . ?
N3_2 C32_1 C35_1 C32_2 83(5) . . . . ?
C34_2 C32_1 C35_1 C32_2 -11(4) . . . . ?
C35_2 C32_1 C35_1 C38_2 124(3) . . . . ?
C33_2 C32_1 C35_1 C38_2 175(2) . . . . ?
C34_1 C32_1 C35_1 C38_2 -105.4(12) . . . . ?
C33_1 C32_1 C35_1 C38_2 130.4(12) . . . . ?
N3_1 C32_1 C35_1 C38_2 11.7(13) . . . . ?
N3_2 C32_1 C35_1 C38_2 8(2) . . . . ?
C34_2 C32_1 C35_1 C38_2 -86.9(14) . . . . ?
C35_2 C35_1 C36_1 C38_2 -166(3) . . . . ?
C36_2 C35_1 C36_1 C38_2 174(10) . . . . ?
C32_1 C35_1 C36_1 C38_2 136.3(15) . . . . ?
C32_2 C35_1 C36_1 C38_2 124.0(17) . . . . ?
C35_2 C35_1 C36_1 C37_2 -42(3) . . . . ?
C36_2 C35_1 C36_1 C37_2 -61(9) . . . . ?
C32_1 C35_1 C36_1 C37_2 -99(2) . . . . ?
C32_2 C35_1 C36_1 C37_2 -112(2) . . . . ?
C38_2 C35_1 C36_1 C37_2 124(3) . . . . ?
C35_2 C35_1 C36_1 C38_1 -156(2) . . . . ?
C36_2 C35_1 C36_1 C38_1 -175(9) . . . . ?
C32_1 C35_1 C36_1 C38_1 147.2(3) . . . . ?
C32_2 C35_1 C36_1 C38_1 134.8(9) . . . . ?
C38_2 C35_1 C36_1 C38_1 10.9(15) . . . . ?
C35_2 C35_1 C36_1 C31_1 84(2) . . . . ?
C36_2 C35_1 C36_1 C31_1 65(9) . . . . ?
C32_1 C35_1 C36_1 C31_1 26.6(4) . . . . ?
C32_2 C35_1 C36_1 C31_1 14.3(10) . . . . ?
C38_2 C35_1 C36_1 C31_1 -109.7(15) . . . . ?
C35_2 C35_1 C36_1 C37_1 -34(2) . . . . ?
C36_2 C35_1 C36_1 C37_1 -53(9) . . . . ?
C32_1 C35_1 C36_1 C37_1 -91.0(4) . . . . ?
C32_2 C35_1 C36_1 C37_1 -103.4(10) . . . . ?
C38_2 C35_1 C36_1 C37_1 132.7(16) . . . . ?
C35_2 C35_1 C36_1 C31_2 75(3) . . . . ?
C36_2 C35_1 C36_1 C31_2 56(9) . . . . ?
C32_1 C35_1 C36_1 C31_2 17.8(17) . . . . ?
C32_2 C35_1 C36_1 C31_2 5(2) . . . . ?
C38_2 C35_1 C36_1 C31_2 -118(2) . . . . ?
C36_2 C35_1 C36_1 C35_2 -19(9) . . . . ?
C32_1 C35_1 C36_1 C35_2 -57(2) . . . . ?
C32_2 C35_1 C36_1 C35_2 -70(2) . . . . ?
C38_2 C35_1 C36_1 C35_2 166(3) . . . . ?
N3_1 C31_1 C36_1 C38_2 -111.9(16) . . . . ?
N3_2 C31_1 C36_1 C38_2 -109(3) . . . . ?
C36_2 C31_1 C36_1 C38_2 -141(7) . . . . ?
B2_3 C31_1 C36_1 C38_2 68.6(15) . . . . ?
B2_4 C31_1 C36_1 C38_2 103(2) . . . . ?
N3_1 C31_1 C36_1 C37_2 113.5(18) . . . . ?
N3_2 C31_1 C36_1 C37_2 117(3) . . . . ?
C36_2 C31_1 C36_1 C37_2 85(7) . . . . ?
B2_3 C31_1 C36_1 C37_2 -65.9(18) . . . . ?
B2_4 C31_1 C36_1 C37_2 -31(2) . . . . ?
N3_1 C31_1 C36_1 C38_1 -134.4(5) . . . . ?
N3_2 C31_1 C36_1 C38_1 -131(2) . . . . ?
C36_2 C31_1 C36_1 C38_1 -163(7) . . . . ?
B2_3 C31_1 C36_1 C38_1 46.1(6) . . . . ?
B2_4 C31_1 C36_1 C38_1 80.9(15) . . . . ?
N3_1 C31_1 C36_1 C35_1 -16.7(5) . . . . ?
N3_2 C31_1 C36_1 C35_1 -13(2) . . . . ?
C36_2 C31_1 C36_1 C35_1 -46(7) . . . . ?
B2_3 C31_1 C36_1 C35_1 163.9(4) . . . . ?
B2_4 C31_1 C36_1 C35_1 -161.4(14) . . . . ?
N3_1 C31_1 C36_1 C37_1 102.5(5) . . . . ?
N3_2 C31_1 C36_1 C37_1 106(2) . . . . ?
C36_2 C31_1 C36_1 C37_1 74(7) . . . . ?
B2_3 C31_1 C36_1 C37_1 -76.9(5) . . . . ?
B2_4 C31_1 C36_1 C37_1 -42.2(15) . . . . ?
N3_1 C31_1 C36_1 C31_2 57(8) . . . . ?
N3_2 C31_1 C36_1 C31_2 60(9) . . . . ?
C36_2 C31_1 C36_1 C31_2 28(9) . . . . ?
B2_3 C31_1 C36_1 C31_2 -123(9) . . . . ?
B2_4 C31_1 C36_1 C31_2 -88(9) . . . . ?
N3_1 C31_1 C36_1 C35_2 4.6(11) . . . . ?
N3_2 C31_1 C36_1 C35_2 8(3) . . . . ?
C36_2 C31_1 C36_1 C35_2 -24(7) . . . . ?
B2_3 C31_1 C36_1 C35_2 -174.9(11) . . . . ?
B2_4 C31_1 C36_1 C35_2 -140.1(17) . . . . ?
C38_2 C36_1 C37_1 C36_2 149(8) . . . . ?
C37_2 C36_1 C37_1 C36_2 177(16) . . . . ?
C38_1 C36_1 C37_1 C36_2 161(7) . . . . ?
C35_1 C36_1 C37_1 C36_2 39(7) . . . . ?
C31_1 C36_1 C37_1 C36_2 -74(7) . . . . ?
C31_2 C36_1 C37_1 C36_2 -67(7) . . . . ?
C35_2 C36_1 C37_1 C36_2 28(7) . . . . ?
C37_2 C36_1 C38_1 C38_2 -157(5) . . . . ?
C35_1 C36_1 C38_1 C38_2 -31(4) . . . . ?
C31_1 C36_1 C38_1 C38_2 83(4) . . . . ?
C37_1 C36_1 C38_1 C38_2 -154(4) . . . . ?
C31_2 C36_1 C38_1 C38_2 85(4) . . . . ?
C35_2 C36_1 C38_1 C38_2 -42(4) . . . . ?
C38_2 C36_1 C38_1 C36_2 43(21) . . . . ?
C37_2 C36_1 C38_1 C36_2 -114(22) . . . . ?
C35_1 C36_1 C38_1 C36_2 12(21) . . . . ?
C31_1 C36_1 C38_1 C36_2 126(21) . . . . ?
C37_1 C36_1 C38_1 C36_2 -111(21) . . . . ?
C31_2 C36_1 C38_1 C36_2 128(22) . . . . ?
C35_2 C36_1 C38_1 C36_2 1(21) . . . . ?
C42_2 C41_1 C42_1 C41_2 3(9) . . . . ?
C40 C41_1 C42_1 C41_2 -92(6) . . . . ?
C43_1 C41_1 C42_1 C41_2 30(6) . . . . ?
C43_2 C41_1 C42_1 C41_2 14(6) . . . . ?
C42_2 C41_1 C43_1 C43_2 -91(6) . . . . ?
C40 C41_1 C43_1 C43_2 25(5) . . . . ?
C42_1 C41_1 C43_1 C43_2 -98(5) . . . . ?
C42_2 C41_1 C43_1 C41_2 -79(18) . . . . ?
C40 C41_1 C43_1 C41_2 37(18) . . . . ?
C42_1 C41_1 C43_1 C41_2 -87(18) . . . . ?
C43_2 C41_1 C43_1 C41_2 11(17) . . . . ?
C31_1 N3_1 C31_2 N3_2 -47(38) . . . . ?
C39 N3_1 C31_2 N3_2 39(34) . . . . ?
C32_1 N3_1 C31_2 N3_2 -142(35) . . . . ?
C32_2 N3_1 C31_2 N3_2 -129(36) . . . . ?
C31_1 N3_1 C31_2 C36_2 84(8) . . . . ?
C39 N3_1 C31_2 C36_2 170.4(12) . . . . ?
C32_1 N3_1 C31_2 C36_2 -10(3) . . . . ?
C32_2 N3_1 C31_2 C36_2 2(4) . . . . ?
C31_1 N3_1 C31_2 C36_1 78(8) . . . . ?
C39 N3_1 C31_2 C36_1 163.9(12) . . . . ?
C32_1 N3_1 C31_2 C36_1 -17(4) . . . . ?
C32_2 N3_1 C31_2 C36_1 -5(4) . . . . ?
C31_1 N3_1 C31_2 B2_3 -72(9) . . . . ?
C39 N3_1 C31_2 B2_3 14(5) . . . . ?
C32_1 N3_1 C31_2 B2_3 -167(3) . . . . ?
C32_2 N3_1 C31_2 B2_3 -154(3) . . . . ?
C31_1 N3_1 C31_2 B2_4 -110(10) . . . . ?
C39 N3_1 C31_2 B2_4 -24(6) . . . . ?
C32_1 N3_1 C31_2 B2_4 155(3) . . . . ?
C32_2 N3_1 C31_2 B2_4 168(3) . . . . ?
C38_2 C36_1 C31_2 N3_1 -97(3) . . . . ?
C37_2 C36_1 C31_2 N3_1 125(3) . . . . ?
C38_1 C36_1 C31_2 N3_1 -121(3) . . . . ?
C35_1 C36_1 C31_2 N3_1 -1(3) . . . . ?
C31_1 C36_1 C31_2 N3_1 -109(11) . . . . ?
C37_1 C36_1 C31_2 N3_1 115(3) . . . . ?
C35_2 C36_1 C31_2 N3_1 19(3) . . . . ?
C38_2 C36_1 C31_2 N3_2 -94(4) . . . . ?
C37_2 C36_1 C31_2 N3_2 128(4) . . . . ?
C38_1 C36_1 C31_2 N3_2 -118(4) . . . . ?
C35_1 C36_1 C31_2 N3_2 2(4) . . . . ?
C31_1 C36_1 C31_2 N3_2 -106(11) . . . . ?
C37_1 C36_1 C31_2 N3_2 118(4) . . . . ?
C35_2 C36_1 C31_2 N3_2 23(4) . . . . ?
C38_2 C36_1 C31_2 C36_2 -139(8) . . . . ?
C37_2 C36_1 C31_2 C36_2 83(7) . . . . ?
C38_1 C36_1 C31_2 C36_2 -163(7) . . . . ?
C35_1 C36_1 C31_2 C36_2 -43(7) . . . . ?
C31_1 C36_1 C31_2 C36_2 -151(9) . . . . ?
C37_1 C36_1 C31_2 C36_2 73(7) . . . . ?
C35_2 C36_1 C31_2 C36_2 -22(7) . . . . ?
C38_2 C36_1 C31_2 B2_3 58(3) . . . . ?
C37_2 C36_1 C31_2 B2_3 -80(3) . . . . ?
C38_1 C36_1 C31_2 B2_3 34(3) . . . . ?
C35_1 C36_1 C31_2 B2_3 154(2) . . . . ?
C31_1 C36_1 C31_2 B2_3 46(7) . . . . ?
C37_1 C36_1 C31_2 B2_3 -90(2) . . . . ?
C35_2 C36_1 C31_2 B2_3 175(2) . . . . ?
C38_2 C36_1 C31_2 B2_4 90(4) . . . . ?
C37_2 C36_1 C31_2 B2_4 -48(4) . . . . ?
C38_1 C36_1 C31_2 B2_4 65(4) . . . . ?
C35_1 C36_1 C31_2 B2_4 -174(3) . . . . ?
C31_1 C36_1 C31_2 B2_4 77(8) . . . . ?
C37_1 C36_1 C31_2 B2_4 -59(3) . . . . ?
C35_2 C36_1 C31_2 B2_4 -154(3) . . . . ?
N3_1 C31_2 N3_2 C39 -137(39) . . . . ?
C36_2 C31_2 N3_2 C39 174(4) . . . . ?
C36_1 C31_2 N3_2 C39 167(4) . . . . ?
B2_3 C31_2 N3_2 C39 20(8) . . . . ?
B2_4 C31_2 N3_2 C39 -17(9) . . . . ?
N3_1 C31_2 N3_2 C31_1 134(37) . . . . ?
C36_2 C31_2 N3_2 C31_1 84(8) . . . . ?
C36_1 C31_2 N3_2 C31_1 77(7) . . . . ?
B2_3 C31_2 N3_2 C31_1 -70(8) . . . . ?
B2_4 C31_2 N3_2 C31_1 -106(10) . . . . ?
N3_1 C31_2 N3_2 C32_2 47(32) . . . . ?
C36_2 C31_2 N3_2 C32_2 -3(5) . . . . ?
C36_1 C31_2 N3_2 C32_2 -10(6) . . . . ?
B2_3 C31_2 N3_2 C32_2 -157(3) . . . . ?
B2_4 C31_2 N3_2 C32_2 166(3) . . . . ?
N3_1 C31_2 N3_2 C32_1 36(32) . . . . ?
C36_2 C31_2 N3_2 C32_1 -14(5) . . . . ?
C36_1 C31_2 N3_2 C32_1 -21(5) . . . . ?
B2_3 C31_2 N3_2 C32_1 -168(3) . . . . ?
B2_4 C31_2 N3_2 C32_1 155(3) . . . . ?
N3_1 C31_1 N3_2 C31_2 -37(28) . . . . ?
C36_2 C31_1 N3_2 C31_2 -84(8) . . . . ?
C36_1 C31_1 N3_2 C31_2 -89(8) . . . . ?
B2_3 C31_1 N3_2 C31_2 93(8) . . . . ?
B2_4 C31_1 N3_2 C31_2 59(8) . . . . ?
N3_1 C31_1 N3_2 C39 -135(30) . . . . ?
C36_2 C31_1 N3_2 C39 178(4) . . . . ?
C36_1 C31_1 N3_2 C39 173(4) . . . . ?
B2_3 C31_1 N3_2 C39 -4(6) . . . . ?
B2_4 C31_1 N3_2 C39 -38(6) . . . . ?
N3_1 C31_1 N3_2 C32_2 60(23) . . . . ?
C36_2 C31_1 N3_2 C32_2 13(4) . . . . ?
C36_1 C31_1 N3_2 C32_2 8(4) . . . . ?
B2_3 C31_1 N3_2 C32_2 -169.6(16) . . . . ?
B2_4 C31_1 N3_2 C32_2 157(2) . . . . ?
N3_1 C31_1 N3_2 C32_1 48(23) . . . . ?
C36_2 C31_1 N3_2 C32_1 1(3) . . . . ?
C36_1 C31_1 N3_2 C32_1 -5(4) . . . . ?
B2_3 C31_1 N3_2 C32_1 178.0(12) . . . . ?
B2_4 C31_1 N3_2 C32_1 144(2) . . . . ?
C35_2 C32_1 N3_2 C31_2 8(5) . . . . ?
C33_2 C32_1 N3_2 C31_2 -141(3) . . . . ?
C34_1 C32_1 N3_2 C31_2 149(3) . . . . ?
C33_1 C32_1 N3_2 C31_2 -91(4) . . . . ?
C35_1 C32_1 N3_2 C31_2 31(4) . . . . ?
N3_1 C32_1 N3_2 C31_2 -18(21) . . . . ?
C34_2 C32_1 N3_2 C31_2 118(4) . . . . ?
C35_2 C32_1 N3_2 C39 -179(4) . . . . ?
C33_2 C32_1 N3_2 C39 31(5) . . . . ?
C34_1 C32_1 N3_2 C39 -39(5) . . . . ?
C33_1 C32_1 N3_2 C39 81(4) . . . . ?
C35_1 C32_1 N3_2 C39 -156(4) . . . . ?
N3_1 C32_1 N3_2 C39 154(28) . . . . ?
C34_2 C32_1 N3_2 C39 -70(4) . . . . ?
C35_2 C32_1 N3_2 C31_1 -2(4) . . . . ?
C33_2 C32_1 N3_2 C31_1 -151(3) . . . . ?
C34_1 C32_1 N3_2 C31_1 139(2) . . . . ?
C33_1 C32_1 N3_2 C31_1 -101(3) . . . . ?
C35_1 C32_1 N3_2 C31_1 21(3) . . . . ?
N3_1 C32_1 N3_2 C31_1 -28(21) . . . . ?
C34_2 C32_1 N3_2 C31_1 108(3) . . . . ?
C35_2 C32_1 N3_2 C32_2 -121(5) . . . . ?
C33_2 C32_1 N3_2 C32_2 90(4) . . . . ?
C34_1 C32_1 N3_2 C32_2 20(4) . . . . ?
C33_1 C32_1 N3_2 C32_2 139(4) . . . . ?
C35_1 C32_1 N3_2 C32_2 -98(4) . . . . ?
N3_1 C32_1 N3_2 C32_2 -147(23) . . . . ?
C34_2 C32_1 N3_2 C32_2 -11(4) . . . . ?
C34_2 C34_1 C32_2 C33_2 175.5(18) . . . . ?
C32_1 C34_1 C32_2 C33_2 30(8) . . . . ?
C34_2 C34_1 C32_2 C35_2 76(3) . . . . ?
C32_1 C34_1 C32_2 C35_2 -69(8) . . . . ?
C33_2 C34_1 C32_2 C35_2 -99(3) . . . . ?
C32_1 C34_1 C32_2 C34_2 -145(9) . . . . ?
C33_2 C34_1 C32_2 C34_2 -175.5(18) . . . . ?
C34_2 C34_1 C32_2 N3_2 -84(3) . . . . ?
C32_1 C34_1 C32_2 N3_2 131(10) . . . . ?
C33_2 C34_1 C32_2 N3_2 101(3) . . . . ?
C34_2 C34_1 C32_2 N3_1 -83(3) . . . . ?
C32_1 C34_1 C32_2 N3_1 131(10) . . . . ?
C33_2 C34_1 C32_2 N3_1 101(3) . . . . ?
C34_2 C34_1 C32_2 C35_1 50(2) . . . . ?
C32_1 C34_1 C32_2 C35_1 -96(9) . . . . ?
C33_2 C34_1 C32_2 C35_1 -126(2) . . . . ?
C34_2 C34_1 C32_2 C33_1 159.9(19) . . . . ?
C32_1 C34_1 C32_2 C33_1 15(7) . . . . ?
C33_2 C34_1 C32_2 C33_1 -15.6(13) . . . . ?
C31_2 N3_2 C32_2 C34_1 154(4) . . . . ?
C39 N3_2 C32_2 C34_1 -23(5) . . . . ?
C31_1 N3_2 C32_2 C34_1 144(3) . . . . ?
C32_1 N3_2 C32_2 C34_1 -151(6) . . . . ?
C31_2 N3_2 C32_2 C33_2 -125(4) . . . . ?
C39 N3_2 C32_2 C33_2 57(4) . . . . ?
C31_1 N3_2 C32_2 C33_2 -136(3) . . . . ?
C32_1 N3_2 C32_2 C33_2 -71(4) . . . . ?
C31_2 N3_2 C32_2 C35_2 -11(5) . . . . ?
C39 N3_2 C32_2 C35_2 172(4) . . . . ?
C31_1 N3_2 C32_2 C35_2 -21(4) . . . . ?
C32_1 N3_2 C32_2 C35_2 44(4) . . . . ?
C31_2 N3_2 C32_2 C34_2 111(4) . . . . ?
C39 N3_2 C32_2 C34_2 -66(4) . . . . ?
C31_1 N3_2 C32_2 C34_2 100(3) . . . . ?
C32_1 N3_2 C32_2 C34_2 165(5) . . . . ?
C31_2 N3_2 C32_2 N3_1 -22(21) . . . . ?
C39 N3_2 C32_2 N3_1 161(27) . . . . ?
C31_1 N3_2 C32_2 N3_1 -33(21) . . . . ?
C32_1 N3_2 C32_2 N3_1 32(23) . . . . ?
C31_2 N3_2 C32_2 C35_1 12(4) . . . . ?
C39 N3_2 C32_2 C35_1 -165(4) . . . . ?
C31_1 N3_2 C32_2 C35_1 1(3) . . . . ?
C32_1 N3_2 C32_2 C35_1 67(4) . . . . ?
C31_2 N3_2 C32_2 C33_1 -85(4) . . . . ?
C39 N3_2 C32_2 C33_1 97(4) . . . . ?
C31_1 N3_2 C32_2 C33_1 -96(3) . . . . ?
C32_1 N3_2 C32_2 C33_1 -31(3) . . . . ?
C31_2 N3_1 C32_2 C34_1 150(3) . . . . ?
C31_1 N3_1 C32_2 C34_1 138.2(18) . . . . ?
C39 N3_1 C32_2 C34_1 -20(3) . . . . ?
C32_1 N3_1 C32_2 C34_1 -151(6) . . . . ?
C31_2 N3_1 C32_2 C33_2 -128(3) . . . . ?
C31_1 N3_1 C32_2 C33_2 -139.5(15) . . . . ?
C39 N3_1 C32_2 C33_2 61.9(17) . . . . ?
C32_1 N3_1 C32_2 C33_2 -69(4) . . . . ?
C31_2 N3_1 C32_2 C35_2 -15(3) . . . . ?
C31_1 N3_1 C32_2 C35_2 -26.8(19) . . . . ?
C39 N3_1 C32_2 C35_2 174.6(12) . . . . ?
C32_1 N3_1 C32_2 C35_2 44(4) . . . . ?
C31_2 N3_1 C32_2 C34_2 105(3) . . . . ?
C31_1 N3_1 C32_2 C34_2 93.2(18) . . . . ?
C39 N3_1 C32_2 C34_2 -65.4(19) . . . . ?
C32_1 N3_1 C32_2 C34_2 164(5) . . . . ?
C31_2 N3_1 C32_2 N3_2 153(25) . . . . ?
C31_1 N3_1 C32_2 N3_2 142(25) . . . . ?
C39 N3_1 C32_2 N3_2 -17(24) . . . . ?
C32_1 N3_1 C32_2 N3_2 -147(23) . . . . ?
C31_2 N3_1 C32_2 C35_1 7(3) . . . . ?
C31_1 N3_1 C32_2 C35_1 -4.3(16) . . . . ?
C39 N3_1 C32_2 C35_1 -162.9(7) . . . . ?
C32_1 N3_1 C32_2 C35_1 66(4) . . . . ?
C31_2 N3_1 C32_2 C33_1 -89(3) . . . . ?
C31_1 N3_1 C32_2 C33_1 -100.6(12) . . . . ?
C39 N3_1 C32_2 C33_1 100.8(9) . . . . ?
C32_1 N3_1 C32_2 C33_1 -30(3) . . . . ?
C35_2 C35_1 C32_2 C34_1 119(3) . . . . ?
C36_2 C35_1 C32_2 C34_1 -159(2) . . . . ?
C32_1 C35_1 C32_2 C34_1 137(6) . . . . ?
C36_1 C35_1 C32_2 C34_1 -152.2(17) . . . . ?
C38_2 C35_1 C32_2 C34_1 -109(2) . . . . ?
C35_2 C35_1 C32_2 C33_2 25(3) . . . . ?
C36_2 C35_1 C32_2 C33_2 107(2) . . . . ?
C32_1 C35_1 C32_2 C33_2 43(4) . . . . ?
C36_1 C35_1 C32_2 C33_2 114(2) . . . . ?
C38_2 C35_1 C32_2 C33_2 157(2) . . . . ?
C36_2 C35_1 C32_2 C35_2 82(2) . . . . ?
C32_1 C35_1 C32_2 C35_2 18(5) . . . . ?
C36_1 C35_1 C32_2 C35_2 89(2) . . . . ?
C38_2 C35_1 C32_2 C35_2 132(3) . . . . ?
C35_2 C35_1 C32_2 C34_2 148(3) . . . . ?
C36_2 C35_1 C32_2 C34_2 -129.6(17) . . . . ?
C32_1 C35_1 C32_2 C34_2 166(5) . . . . ?
C36_1 C35_1 C32_2 C34_2 -122.6(12) . . . . ?
C38_2 C35_1 C32_2 C34_2 -79.6(19) . . . . ?
C35_2 C35_1 C32_2 N3_2 -99(3) . . . . ?
C36_2 C35_1 C32_2 N3_2 -17(2) . . . . ?
C32_1 C35_1 C32_2 N3_2 -81(5) . . . . ?
C36_1 C35_1 C32_2 N3_2 -10(2) . . . . ?
C38_2 C35_1 C32_2 N3_2 33(2) . . . . ?
C35_2 C35_1 C32_2 N3_1 -96(3) . . . . ?
C36_2 C35_1 C32_2 N3_1 -14.1(18) . . . . ?
C32_1 C35_1 C32_2 N3_1 -78(4) . . . . ?
C36_1 C35_1 C32_2 N3_1 -7.1(14) . . . . ?
C38_2 C35_1 C32_2 N3_1 35.9(19) . . . . ?
C35_2 C35_1 C32_2 C33_1 2(3) . . . . ?
C36_2 C35_1 C32_2 C33_1 84.2(16) . . . . ?
C32_1 C35_1 C32_2 C33_1 20(4) . . . . ?
C36_1 C35_1 C32_2 C33_1 91.2(10) . . . . ?
C38_2 C35_1 C32_2 C33_1 134.3(13) . . . . ?
C33_2 C33_1 C32_2 C34_1 24(2) . . . . ?
C32_1 C33_1 C32_2 C34_1 -163(9) . . . . ?
C35_2 C33_1 C32_2 C34_1 -129(2) . . . . ?
C32_1 C33_1 C32_2 C33_2 173(8) . . . . ?
C35_2 C33_1 C32_2 C33_2 -153(2) . . . . ?
C33_2 C33_1 C32_2 C35_2 153(2) . . . . ?
C32_1 C33_1 C32_2 C35_2 -34(7) . . . . ?
C33_2 C33_1 C32_2 C34_2 46(3) . . . . ?
C32_1 C33_1 C32_2 C34_2 -141(9) . . . . ?
C35_2 C33_1 C32_2 C34_2 -107(3) . . . . ?
C33_2 C33_1 C32_2 N3_2 -107(2) . . . . ?
C32_1 C33_1 C32_2 N3_2 66(7) . . . . ?
C35_2 C33_1 C32_2 N3_2 99.8(14) . . . . ?
C33_2 C33_1 C32_2 N3_1 -112(2) . . . . ?
C32_1 C33_1 C32_2 N3_1 61(7) . . . . ?
C35_2 C33_1 C32_2 N3_1 95.1(14) . . . . ?
C33_2 C33_1 C32_2 C35_1 152(2) . . . . ?
C32_1 C33_1 C32_2 C35_1 -35(6) . . . . ?
C35_2 C33_1 C32_2 C35_1 -0.9(10) . . . . ?
C32_2 C33_1 C33_2 C32_1 1.0(11) . . . . ?
C35_2 C33_1 C33_2 C32_1 20.5(11) . . . . ?
C32_1 C33_1 C33_2 C32_2 -1.0(11) . . . . ?
C35_2 C33_1 C33_2 C32_2 19.5(14) . . . . ?
C32_1 C33_1 C33_2 C34_1 -22.0(14) . . . . ?
C32_2 C33_1 C33_2 C34_1 -21.0(17) . . . . ?
C35_2 C33_1 C33_2 C34_1 -2(2) . . . . ?
C35_2 C32_1 C33_2 C33_1 -42(2) . . . . ?
C34_1 C32_1 C33_2 C33_1 -159.4(14) . . . . ?
C35_1 C32_1 C33_2 C33_1 -64(2) . . . . ?
N3_1 C32_1 C33_2 C33_1 97.6(11) . . . . ?
N3_2 C32_1 C33_2 C33_1 102(2) . . . . ?
C34_2 C32_1 C33_2 C33_1 -158.5(12) . . . . ?
C35_2 C32_1 C33_2 C32_2 134(5) . . . . ?
C34_1 C32_1 C33_2 C32_2 16(5) . . . . ?
C33_1 C32_1 C33_2 C32_2 176(5) . . . . ?
C35_1 C32_1 C33_2 C32_2 111(5) . . . . ?
N3_1 C32_1 C33_2 C32_2 -87(5) . . . . ?
N3_2 C32_1 C33_2 C32_2 -82(5) . . . . ?
C34_2 C32_1 C33_2 C32_2 17(5) . . . . ?
C35_2 C32_1 C33_2 C34_1 117.9(17) . . . . ?
C33_1 C32_1 C33_2 C34_1 159.4(14) . . . . ?
C35_1 C32_1 C33_2 C34_1 95.1(17) . . . . ?
N3_1 C32_1 C33_2 C34_1 -103.0(7) . . . . ?
N3_2 C32_1 C33_2 C34_1 -98.2(19) . . . . ?
C34_2 C32_1 C33_2 C34_1 0.9(10) . . . . ?
C34_1 C32_2 C33_2 C33_1 -156(2) . . . . ?
C35_2 C32_2 C33_2 C33_1 -27(2) . . . . ?
C34_2 C32_2 C33_2 C33_1 -153(2) . . . . ?
N3_2 C32_2 C33_2 C33_1 83(2) . . . . ?
N3_1 C32_2 C33_2 C33_1 77.9(17) . . . . ?
C35_1 C32_2 C33_2 C33_1 -37(2) . . . . ?
C34_1 C32_2 C33_2 C32_1 -160(6) . . . . ?
C35_2 C32_2 C33_2 C32_1 -31(4) . . . . ?
C34_2 C32_2 C33_2 C32_1 -157(6) . . . . ?
N3_2 C32_2 C33_2 C32_1 79(5) . . . . ?
N3_1 C32_2 C33_2 C32_1 74(4) . . . . ?
C35_1 C32_2 C33_2 C32_1 -41(4) . . . . ?
C33_1 C32_2 C33_2 C32_1 -4(4) . . . . ?
C35_2 C32_2 C33_2 C34_1 129(2) . . . . ?
C34_2 C32_2 C33_2 C34_1 3.2(13) . . . . ?
N3_2 C32_2 C33_2 C34_1 -120(2) . . . . ?
N3_1 C32_2 C33_2 C34_1 -126(2) . . . . ?
C35_1 C32_2 C33_2 C34_1 120(3) . . . . ?
C33_1 C32_2 C33_2 C34_1 156(2) . . . . ?
C34_2 C34_1 C33_2 C33_1 21(5) . . . . ?
C32_2 C34_1 C33_2 C33_1 30(2) . . . . ?
C32_1 C34_1 C33_2 C33_1 24.3(16) . . . . ?
C34_2 C34_1 C33_2 C32_1 -3(4) . . . . ?
C32_2 C34_1 C33_2 C32_1 5.3(15) . . . . ?
C34_2 C34_1 C33_2 C32_2 -9(3) . . . . ?
C32_1 C34_1 C33_2 C32_2 -5.3(16) . . . . ?
C32_1 C34_1 C34_2 C32_2 4.9(13) . . . . ?
C33_2 C34_1 C34_2 C32_2 8(3) . . . . ?
C32_2 C34_1 C34_2 C32_1 -4.9(13) . . . . ?
C33_2 C34_1 C34_2 C32_1 3(3) . . . . ?
C33_2 C32_2 C34_2 C34_1 -4.7(19) . . . . ?
C35_2 C32_2 C34_2 C34_1 -128(2) . . . . ?
N3_2 C32_2 C34_2 C34_1 117(2) . . . . ?
N3_1 C32_2 C34_2 C34_1 122(2) . . . . ?
C35_1 C32_2 C34_2 C34_1 -141(2) . . . . ?
C33_1 C32_2 C34_2 C34_1 -34(3) . . . . ?
C34_1 C32_2 C34_2 C32_1 105(13) . . . . ?
C33_2 C32_2 C34_2 C32_1 100(13) . . . . ?
C35_2 C32_2 C34_2 C32_1 -23(12) . . . . ?
N3_2 C32_2 C34_2 C32_1 -138(13) . . . . ?
N3_1 C32_2 C34_2 C32_1 -134(14) . . . . ?
C35_1 C32_2 C34_2 C32_1 -36(12) . . . . ?
C33_1 C32_2 C34_2 C32_1 71(13) . . . . ?
C35_2 C32_1 C34_2 C34_1 -133.7(16) . . . . ?
C33_2 C32_1 C34_2 C34_1 -1.6(17) . . . . ?
C33_1 C32_1 C34_2 C34_1 -25(2) . . . . ?
C35_1 C32_1 C34_2 C34_1 -146.2(13) . . . . ?
N3_1 C32_1 C34_2 C34_1 114.4(13) . . . . ?
N3_2 C32_1 C34_2 C34_1 110.7(18) . . . . ?
C35_2 C32_1 C34_2 C32_2 154(13) . . . . ?
C33_2 C32_1 C34_2 C32_2 -74(13) . . . . ?
C34_1 C32_1 C34_2 C32_2 -72(13) . . . . ?
C33_1 C32_1 C34_2 C32_2 -98(13) . . . . ?
C35_1 C32_1 C34_2 C32_2 142(13) . . . . ?
N3_1 C32_1 C34_2 C32_2 42(13) . . . . ?
N3_2 C32_1 C34_2 C32_2 39(12) . . . . ?
C36_2 C35_1 C35_2 C32_1 -102.6(16) . . . . ?
C36_1 C35_1 C35_2 C32_1 -105.4(14) . . . . ?
C32_2 C35_1 C35_2 C32_1 4.5(13) . . . . ?
C38_2 C35_1 C35_2 C32_1 -118(2) . . . . ?
C32_1 C35_1 C35_2 C36_2 102.6(16) . . . . ?
C36_1 C35_1 C35_2 C36_2 -2.9(12) . . . . ?
C32_2 C35_1 C35_2 C36_2 107.1(14) . . . . ?
C38_2 C35_1 C35_2 C36_2 -16(2) . . . . ?
C36_2 C35_1 C35_2 C32_2 -107.1(14) . . . . ?
C32_1 C35_1 C35_2 C32_2 -4.5(13) . . . . ?
C36_1 C35_1 C35_2 C32_2 -110.0(12) . . . . ?
C38_2 C35_1 C35_2 C32_2 -123(3) . . . . ?
C36_2 C35_1 C35_2 C36_1 2.9(12) . . . . ?
C32_1 C35_1 C35_2 C36_1 105.4(14) . . . . ?
C32_2 C35_1 C35_2 C36_1 110.0(12) . . . . ?
C38_2 C35_1 C35_2 C36_1 -13(3) . . . . ?
C36_2 C35_1 C35_2 C33_1 -111(5) . . . . ?
C32_1 C35_1 C35_2 C33_1 -8(4) . . . . ?
C36_1 C35_1 C35_2 C33_1 -114(5) . . . . ?
C32_2 C35_1 C35_2 C33_1 -4(5) . . . . ?
C38_2 C35_1 C35_2 C33_1 -127(4) . . . . ?
C33_2 C32_1 C35_2 C35_1 -146(2) . . . . ?
C34_1 C32_1 C35_2 C35_1 -61(3) . . . . ?
C33_1 C32_1 C35_2 C35_1 -174(2) . . . . ?
N3_1 C32_1 C35_2 C35_1 73(3) . . . . ?
N3_2 C32_1 C35_2 C35_1 71(3) . . . . ?
C34_2 C32_1 C35_2 C35_1 -32(3) . . . . ?
C33_2 C32_1 C35_2 C36_2 145.3(19) . . . . ?
C34_1 C32_1 C35_2 C36_2 -129.4(15) . . . . ?
C33_1 C32_1 C35_2 C36_2 116.9(17) . . . . ?
C35_1 C32_1 C35_2 C36_2 -69(3) . . . . ?
N3_1 C32_1 C35_2 C36_2 4(2) . . . . ?
N3_2 C32_1 C35_2 C36_2 2(3) . . . . ?
C34_2 C32_1 C35_2 C36_2 -101.2(19) . . . . ?
C33_2 C32_1 C35_2 C32_2 -123(6) . . . . ?
C34_1 C32_1 C35_2 C32_2 -37(5) . . . . ?
C33_1 C32_1 C35_2 C32_2 -151(6) . . . . ?
C35_1 C32_1 C35_2 C32_2 23(7) . . . . ?
N3_1 C32_1 C35_2 C32_2 96(5) . . . . ?
N3_2 C32_1 C35_2 C32_2 94(6) . . . . ?
C34_2 C32_1 C35_2 C32_2 -9(5) . . . . ?
C33_2 C32_1 C35_2 C36_1 150.1(16) . . . . ?
C34_1 C32_1 C35_2 C36_1 -124.5(12) . . . . ?
C33_1 C32_1 C35_2 C36_1 121.8(15) . . . . ?
C35_1 C32_1 C35_2 C36_1 -64(2) . . . . ?
N3_1 C32_1 C35_2 C36_1 9.1(19) . . . . ?
N3_2 C32_1 C35_2 C36_1 7(3) . . . . ?
C34_2 C32_1 C35_2 C36_1 -96.3(17) . . . . ?
C33_2 C32_1 C35_2 C33_1 28.3(16) . . . . ?
C34_1 C32_1 C35_2 C33_1 113.7(9) . . . . ?
C35_1 C32_1 C35_2 C33_1 174(2) . . . . ?
N3_1 C32_1 C35_2 C33_1 -112.7(6) . . . . ?
N3_2 C32_1 C35_2 C33_1 -115(2) . . . . ?
C34_2 C32_1 C35_2 C33_1 141.9(9) . . . . ?
C34_1 C32_2 C35_2 C35_1 -78(3) . . . . ?
C33_2 C32_2 C35_2 C35_1 -160(3) . . . . ?
C34_2 C32_2 C35_2 C35_1 -35(3) . . . . ?
N3_2 C32_2 C35_2 C35_1 85(3) . . . . ?
N3_1 C32_2 C35_2 C35_1 86(3) . . . . ?
C33_1 C32_2 C35_2 C35_1 -178(3) . . . . ?
C34_1 C32_2 C35_2 C32_1 125(7) . . . . ?
C33_2 C32_2 C35_2 C32_1 43(5) . . . . ?
C34_2 C32_2 C35_2 C32_1 168(7) . . . . ?
N3_2 C32_2 C35_2 C32_1 -72(6) . . . . ?
N3_1 C32_2 C35_2 C32_1 -71(5) . . . . ?
C35_1 C32_2 C35_2 C32_1 -157(7) . . . . ?
C33_1 C32_2 C35_2 C32_1 25(5) . . . . ?
C34_1 C32_2 C35_2 C36_2 -144(2) . . . . ?
C33_2 C32_2 C35_2 C36_2 134(2) . . . . ?
C34_2 C32_2 C35_2 C36_2 -101(2) . . . . ?
N3_2 C32_2 C35_2 C36_2 19(3) . . . . ?
N3_1 C32_2 C35_2 C36_2 20(2) . . . . ?
C35_1 C32_2 C35_2 C36_2 -66(2) . . . . ?
C33_1 C32_2 C35_2 C36_2 116.4(19) . . . . ?
C34_1 C32_2 C35_2 C36_1 -139(2) . . . . ?
C33_2 C32_2 C35_2 C36_1 139.4(19) . . . . ?
C34_2 C32_2 C35_2 C36_1 -95(2) . . . . ?
N3_2 C32_2 C35_2 C36_1 25(3) . . . . ?
N3_1 C32_2 C35_2 C36_1 25.8(19) . . . . ?
C35_1 C32_2 C35_2 C36_1 -60.6(18) . . . . ?
C33_1 C32_2 C35_2 C36_1 121.7(17) . . . . ?
C34_1 C32_2 C35_2 C33_1 100(3) . . . . ?
C33_2 C32_2 C35_2 C33_1 17.7(13) . . . . ?
C34_2 C32_2 C35_2 C33_1 143(2) . . . . ?
N3_2 C32_2 C35_2 C33_1 -97(2) . . . . ?
N3_1 C32_2 C35_2 C33_1 -96.0(13) . . . . ?
C35_1 C32_2 C35_2 C33_1 178(3) . . . . ?
C38_2 C36_1 C35_2 C35_1 15(3) . . . . ?
C37_2 C36_1 C35_2 C35_1 143(3) . . . . ?
C38_1 C36_1 C35_2 C35_1 30(3) . . . . ?
C31_1 C36_1 C35_2 C35_1 -100(2) . . . . ?
C37_1 C36_1 C35_2 C35_1 148.9(19) . . . . ?
C31_2 C36_1 C35_2 C35_1 -107(2) . . . . ?
C38_2 C36_1 C35_2 C32_1 106(2) . . . . ?
C37_2 C36_1 C35_2 C32_1 -125(2) . . . . ?
C38_1 C36_1 C35_2 C32_1 121.2(15) . . . . ?
C35_1 C36_1 C35_2 C32_1 91(2) . . . . ?
C31_1 C36_1 C35_2 C32_1 -8.9(19) . . . . ?
C37_1 C36_1 C35_2 C32_1 -119.7(17) . . . . ?
C31_2 C36_1 C35_2 C32_1 -16(2) . . . . ?
C38_2 C36_1 C35_2 C36_2 165(14) . . . . ?
C37_2 C36_1 C35_2 C36_2 -66(13) . . . . ?
C38_1 C36_1 C35_2 C36_2 -179(100) . . . . ?
C35_1 C36_1 C35_2 C36_2 151(13) . . . . ?
C31_1 C36_1 C35_2 C36_2 51(13) . . . . ?
C37_1 C36_1 C35_2 C36_2 -60(13) . . . . ?
C31_2 C36_1 C35_2 C36_2 43(12) . . . . ?
C38_2 C36_1 C35_2 C32_2 94(2) . . . . ?
C37_2 C36_1 C35_2 C32_2 -137(2) . . . . ?
C38_1 C36_1 C35_2 C32_2 109.2(16) . . . . ?
C35_1 C36_1 C35_2 C32_2 79(2) . . . . ?
C31_1 C36_1 C35_2 C32_2 -20.9(18) . . . . ?
C37_1 C36_1 C35_2 C32_2 -131.7(16) . . . . ?
C31_2 C36_1 C35_2 C32_2 -28(2) . . . . ?
C38_2 C36_1 C35_2 C33_1 159.2(19) . . . . ?
C37_2 C36_1 C35_2 C33_1 -72(3) . . . . ?
C38_1 C36_1 C35_2 C33_1 174.4(8) . . . . ?
C35_1 C36_1 C35_2 C33_1 145(3) . . . . ?
C31_1 C36_1 C35_2 C33_1 44.3(16) . . . . ?
C37_1 C36_1 C35_2 C33_1 -66.5(15) . . . . ?
C31_2 C36_1 C35_2 C33_1 37(2) . . . . ?
C32_1 C35_1 C36_2 C35_2 -56(2) . . . . ?
C36_1 C35_1 C36_2 C35_2 161(9) . . . . ?
C32_2 C35_1 C36_2 C35_2 -67(2) . . . . ?
C38_2 C35_1 C36_2 C35_2 166(2) . . . . ?
C35_2 C35_1 C36_2 C31_1 95(3) . . . . ?
C32_1 C35_1 C36_2 C31_1 38.6(18) . . . . ?
C36_1 C35_1 C36_2 C31_1 -104(10) . . . . ?
C32_2 C35_1 C36_2 C31_1 27(2) . . . . ?
C38_2 C35_1 C36_2 C31_1 -100(2) . . . . ?
C35_2 C35_1 C36_2 C37_1 -46(3) . . . . ?
C32_1 C35_1 C36_2 C37_1 -102(2) . . . . ?
C36_1 C35_1 C36_2 C37_1 115(10) . . . . ?
C32_2 C35_1 C36_2 C37_1 -113(2) . . . . ?
C38_2 C35_1 C36_2 C37_1 120(3) . . . . ?
C35_2 C35_1 C36_2 C31_2 84(3) . . . . ?
C32_1 C35_1 C36_2 C31_2 28(2) . . . . ?
C36_1 C35_1 C36_2 C31_2 -115(10) . . . . ?
C32_2 C35_1 C36_2 C31_2 17(2) . . . . ?
C38_2 C35_1 C36_2 C31_2 -110(2) . . . . ?
C35_2 C35_1 C36_2 C37_2 -57(3) . . . . ?
C32_1 C35_1 C36_2 C37_2 -113(3) . . . . ?
C36_1 C35_1 C36_2 C37_2 104(9) . . . . ?
C32_2 C35_1 C36_2 C37_2 -124(3) . . . . ?
C38_2 C35_1 C36_2 C37_2 109(3) . . . . ?
C35_2 C35_1 C36_2 C38_2 -166(2) . . . . ?
C32_1 C35_1 C36_2 C38_2 138.3(14) . . . . ?
C36_1 C35_1 C36_2 C38_2 -5(8) . . . . ?
C32_2 C35_1 C36_2 C38_2 126.9(16) . . . . ?
C35_2 C35_1 C36_2 C38_1 -157(2) . . . . ?
C32_1 C35_1 C36_2 C38_1 147.5(12) . . . . ?
C36_1 C35_1 C36_2 C38_1 4(8) . . . . ?
C32_2 C35_1 C36_2 C38_1 136.1(14) . . . . ?
C38_2 C35_1 C36_2 C38_1 9.2(13) . . . . ?
C32_1 C35_2 C36_2 C35_1 94(3) . . . . ?
C32_2 C35_2 C36_2 C35_1 82(3) . . . . ?
C36_1 C35_2 C36_2 C35_1 -28(12) . . . . ?
C33_1 C35_2 C36_2 C35_1 146(3) . . . . ?
C35_1 C35_2 C36_2 C31_1 -95(3) . . . . ?
C32_1 C35_2 C36_2 C31_1 -1(3) . . . . ?
C32_2 C35_2 C36_2 C31_1 -13(3) . . . . ?
C36_1 C35_2 C36_2 C31_1 -123(14) . . . . ?
C33_1 C35_2 C36_2 C31_1 51(2) . . . . ?
C35_1 C35_2 C36_2 C37_1 142(3) . . . . ?
C32_1 C35_2 C36_2 C37_1 -124(2) . . . . ?
C32_2 C35_2 C36_2 C37_1 -136(2) . . . . ?
C36_1 C35_2 C36_2 C37_1 114(14) . . . . ?
C33_1 C35_2 C36_2 C37_1 -72(2) . . . . ?
C35_1 C35_2 C36_2 C31_2 -104(3) . . . . ?
C32_1 C35_2 C36_2 C31_2 -10(3) . . . . ?
C32_2 C35_2 C36_2 C31_2 -22(3) . . . . ?
C36_1 C35_2 C36_2 C31_2 -132(14) . . . . ?
C33_1 C35_2 C36_2 C31_2 42(2) . . . . ?
C35_1 C35_2 C36_2 C37_2 135(3) . . . . ?
C32_1 C35_2 C36_2 C37_2 -131(2) . . . . ?
C32_2 C35_2 C36_2 C37_2 -143(2) . . . . ?
C36_1 C35_2 C36_2 C37_2 107(13) . . . . ?
C33_1 C35_2 C36_2 C37_2 -79(2) . . . . ?
C35_1 C35_2 C36_2 C38_2 15(2) . . . . ?
C32_1 C35_2 C36_2 C38_2 109(2) . . . . ?
C32_2 C35_2 C36_2 C38_2 97(2) . . . . ?
C36_1 C35_2 C36_2 C38_2 -12(12) . . . . ?
C33_1 C35_2 C36_2 C38_2 161.6(19) . . . . ?
C35_1 C35_2 C36_2 C38_1 28(3) . . . . ?
C32_1 C35_2 C36_2 C38_1 122(2) . . . . ?
C32_2 C35_2 C36_2 C38_1 111(2) . . . . ?
C36_1 C35_2 C36_2 C38_1 1(11) . . . . ?
C33_1 C35_2 C36_2 C38_1 174.7(17) . . . . ?
N3_1 C31_1 C36_2 C35_1 -29.0(19) . . . . ?
N3_2 C31_1 C36_2 C35_1 -26(3) . . . . ?
C36_1 C31_1 C36_2 C35_1 123(8) . . . . ?
B2_3 C31_1 C36_2 C35_1 156.7(8) . . . . ?
B2_4 C31_1 C36_2 C35_1 -166.3(17) . . . . ?
N3_1 C31_1 C36_2 C35_2 -3(2) . . . . ?
N3_2 C31_1 C36_2 C35_2 0(3) . . . . ?
C36_1 C31_1 C36_2 C35_2 150(8) . . . . ?
B2_3 C31_1 C36_2 C35_2 -176.8(13) . . . . ?
B2_4 C31_1 C36_2 C35_2 -140(2) . . . . ?
N3_1 C31_1 C36_2 C37_1 115.8(13) . . . . ?
N3_2 C31_1 C36_2 C37_1 119(2) . . . . ?
C36_1 C31_1 C36_2 C37_1 -92(7) . . . . ?
B2_3 C31_1 C36_2 C37_1 -58(2) . . . . ?
B2_4 C31_1 C36_2 C37_1 -21(2) . . . . ?
N3_1 C31_1 C36_2 C31_2 55(8) . . . . ?
N3_2 C31_1 C36_2 C31_2 58(9) . . . . ?
C36_1 C31_1 C36_2 C31_2 -153(9) . . . . ?
B2_3 C31_1 C36_2 C31_2 -119(9) . . . . ?
B2_4 C31_1 C36_2 C31_2 -82(9) . . . . ?
N3_1 C31_1 C36_2 C37_2 127.5(19) . . . . ?
N3_2 C31_1 C36_2 C37_2 130(3) . . . . ?
C36_1 C31_1 C36_2 C37_2 -80(7) . . . . ?
B2_3 C31_1 C36_2 C37_2 -47(3) . . . . ?
B2_4 C31_1 C36_2 C37_2 -10(3) . . . . ?
N3_1 C31_1 C36_2 C38_2 -121.0(14) . . . . ?
N3_2 C31_1 C36_2 C38_2 -118(3) . . . . ?
C36_1 C31_1 C36_2 C38_2 31(6) . . . . ?
B2_3 C31_1 C36_2 C38_2 65(2) . . . . ?
B2_4 C31_1 C36_2 C38_2 102(2) . . . . ?
N3_1 C31_1 C36_2 C38_1 -139.0(10) . . . . ?
N3_2 C31_1 C36_2 C38_1 -136(2) . . . . ?
C36_1 C31_1 C36_2 C38_1 13(6) . . . . ?
B2_3 C31_1 C36_2 C38_1 47(2) . . . . ?
B2_4 C31_1 C36_2 C38_1 84(2) . . . . ?
C36_1 C37_1 C36_2 C35_1 -128(9) . . . . ?
C36_1 C37_1 C36_2 C35_2 -146(8) . . . . ?
C36_1 C37_1 C36_2 C31_1 91(7) . . . . ?
C36_1 C37_1 C36_2 C31_2 100(7) . . . . ?
C36_1 C37_1 C36_2 C37_2 -3(16) . . . . ?
C36_1 C37_1 C36_2 C38_2 -22(6) . . . . ?
C36_1 C37_1 C36_2 C38_1 -16(6) . . . . ?
N3_1 C31_2 C36_2 C35_1 -13(3) . . . . ?
N3_2 C31_2 C36_2 C35_1 -10(4) . . . . ?
C36_1 C31_2 C36_2 C35_1 127(8) . . . . ?
B2_3 C31_2 C36_2 C35_1 146(3) . . . . ?
B2_4 C31_2 C36_2 C35_1 -180(3) . . . . ?
N3_1 C31_2 C36_2 C35_2 13(3) . . . . ?
N3_2 C31_2 C36_2 C35_2 15(4) . . . . ?
C36_1 C31_2 C36_2 C35_2 153(8) . . . . ?
B2_3 C31_2 C36_2 C35_2 172(3) . . . . ?
B2_4 C31_2 C36_2 C35_2 -154(3) . . . . ?
N3_1 C31_2 C36_2 C31_1 -113(11) . . . . ?
N3_2 C31_2 C36_2 C31_1 -110(11) . . . . ?
C36_1 C31_2 C36_2 C31_1 28(9) . . . . ?
B2_3 C31_2 C36_2 C31_1 46(7) . . . . ?
B2_4 C31_2 C36_2 C31_1 81(8) . . . . ?
N3_1 C31_2 C36_2 C37_1 125(3) . . . . ?
N3_2 C31_2 C36_2 C37_1 128(4) . . . . ?
C36_1 C31_2 C36_2 C37_1 -95(7) . . . . ?
B2_3 C31_2 C36_2 C37_1 -76(3) . . . . ?
B2_4 C31_2 C36_2 C37_1 -41(4) . . . . ?
N3_1 C31_2 C36_2 C37_2 136(3) . . . . ?
N3_2 C31_2 C36_2 C37_2 139(4) . . . . ?
C36_1 C31_2 C36_2 C37_2 -83(7) . . . . ?
B2_3 C31_2 C36_2 C37_2 -65(4) . . . . ?
B2_4 C31_2 C36_2 C37_2 -30(4) . . . . ?
N3_1 C31_2 C36_2 C38_2 -108(3) . . . . ?
N3_2 C31_2 C36_2 C38_2 -106(4) . . . . ?
C36_1 C31_2 C36_2 C38_2 32(6) . . . . ?
B2_3 C31_2 C36_2 C38_2 51(3) . . . . ?
B2_4 C31_2 C36_2 C38_2 85(4) . . . . ?
N3_1 C31_2 C36_2 C38_1 -127(3) . . . . ?
N3_2 C31_2 C36_2 C38_1 -124(4) . . . . ?
C36_1 C31_2 C36_2 C38_1 13(6) . . . . ?
B2_3 C31_2 C36_2 C38_1 32(3) . . . . ?
B2_4 C31_2 C36_2 C38_1 66(4) . . . . ?
C38_2 C38_1 C36_2 C35_1 -31(5) . . . . ?
C36_1 C38_1 C36_2 C35_1 -167(23) . . . . ?
C38_2 C38_1 C36_2 C35_2 -43(5) . . . . ?
C36_1 C38_1 C36_2 C35_2 -179(100) . . . . ?
C38_2 C38_1 C36_2 C31_1 85(4) . . . . ?
C36_1 C38_1 C36_2 C31_1 -51(20) . . . . ?
C38_2 C38_1 C36_2 C37_1 -159(4) . . . . ?
C36_1 C38_1 C36_2 C37_1 65(21) . . . . ?
C38_2 C38_1 C36_2 C31_2 87(4) . . . . ?
C36_1 C38_1 C36_2 C31_2 -48(21) . . . . ?
C38_2 C38_1 C36_2 C37_2 -162(4) . . . . ?
C36_1 C38_1 C36_2 C37_2 63(21) . . . . ?
C36_1 C38_1 C36_2 C38_2 -136(21) . . . . ?
C38_2 C36_1 C37_2 C36_2 152(8) . . . . ?
C38_1 C36_1 C37_2 C36_2 162(7) . . . . ?
C35_1 C36_1 C37_2 C36_2 43(7) . . . . ?
C31_1 C36_1 C37_2 C36_2 -78(7) . . . . ?
C37_1 C36_1 C37_2 C36_2 -3(16) . . . . ?
C31_2 C36_1 C37_2 C36_2 -70(7) . . . . ?
C35_2 C36_1 C37_2 C36_2 29(7) . . . . ?
C35_1 C36_2 C37_2 C36_1 -122(8) . . . . ?
C35_2 C36_2 C37_2 C36_1 -144(8) . . . . ?
C31_1 C36_2 C37_2 C36_1 87(7) . . . . ?
C37_1 C36_2 C37_2 C36_1 177(16) . . . . ?
C31_2 C36_2 C37_2 C36_1 96(7) . . . . ?
C38_2 C36_2 C37_2 C36_1 -21(6) . . . . ?
C38_1 C36_2 C37_2 C36_1 -15(6) . . . . ?
C36_2 C38_1 C38_2 C36_1 -2.4(13) . . . . ?
C36_1 C38_1 C38_2 C36_2 2.4(13) . . . . ?
C36_1 C38_1 C38_2 C35_1 34(4) . . . . ?
C36_2 C38_1 C38_2 C35_1 32(4) . . . . ?
C37_2 C36_1 C38_2 C38_1 26(5) . . . . ?
C35_1 C36_1 C38_2 C38_1 151(4) . . . . ?
C31_1 C36_1 C38_2 C38_1 -106(4) . . . . ?
C37_1 C36_1 C38_2 C38_1 32(5) . . . . ?
C31_2 C36_1 C38_2 C38_1 -108(4) . . . . ?
C35_2 C36_1 C38_2 C38_1 146(3) . . . . ?
C37_2 C36_1 C38_2 C36_2 -132(13) . . . . ?
C38_1 C36_1 C38_2 C36_2 -158(11) . . . . ?
C35_1 C36_1 C38_2 C36_2 -7(12) . . . . ?
C31_1 C36_1 C38_2 C36_2 97(12) . . . . ?
C37_1 C36_1 C38_2 C36_2 -126(13) . . . . ?
C31_2 C36_1 C38_2 C36_2 95(13) . . . . ?
C35_2 C36_1 C38_2 C36_2 -12(12) . . . . ?
C37_2 C36_1 C38_2 C35_1 -125(3) . . . . ?
C38_1 C36_1 C38_2 C35_1 -151(4) . . . . ?
C31_1 C36_1 C38_2 C35_1 103.7(6) . . . . ?
C37_1 C36_1 C38_2 C35_1 -119.2(13) . . . . ?
C31_2 C36_1 C38_2 C35_1 101.7(16) . . . . ?
C35_2 C36_1 C38_2 C35_1 -5.2(10) . . . . ?
C35_1 C36_2 C38_2 C38_1 149(4) . . . . ?
C35_2 C36_2 C38_2 C38_1 143(4) . . . . ?
C31_1 C36_2 C38_2 C38_1 -98(4) . . . . ?
C37_1 C36_2 C38_2 C38_1 23(5) . . . . ?
C31_2 C36_2 C38_2 C38_1 -99(4) . . . . ?
C37_2 C36_2 C38_2 C38_1 19(5) . . . . ?
C35_1 C36_2 C38_2 C36_1 172(13) . . . . ?
C35_2 C36_2 C38_2 C36_1 166(13) . . . . ?
C31_1 C36_2 C38_2 C36_1 -76(12) . . . . ?
C37_1 C36_2 C38_2 C36_1 46(11) . . . . ?
C31_2 C36_2 C38_2 C36_1 -76(13) . . . . ?
C37_2 C36_2 C38_2 C36_1 42(12) . . . . ?
C38_1 C36_2 C38_2 C36_1 23(12) . . . . ?
C35_2 C36_2 C38_2 C35_1 -6.3(10) . . . . ?
C31_1 C36_2 C38_2 C35_1 112.1(19) . . . . ?
C37_1 C36_2 C38_2 C35_1 -127(3) . . . . ?
C31_2 C36_2 C38_2 C35_1 111.4(19) . . . . ?
C37_2 C36_2 C38_2 C35_1 -130(3) . . . . ?
C38_1 C36_2 C38_2 C35_1 -149(4) . . . . ?
C43_2 C43_1 C41_2 C40 32(8) . . . . ?
C41_1 C43_1 C41_2 C40 -137(21) . . . . ?
C43_2 C43_1 C41_2 C42_2 -97(5) . . . . ?
C41_1 C43_1 C41_2 C42_2 94(17) . . . . ?
C41_1 C43_1 C41_2 C43_2 -169(16) . . . . ?
C43_2 C43_1 C41_2 C42_1 -106(5) . . . . ?
C41_1 C43_1 C41_2 C42_1 85(17) . . . . ?
C41_1 C42_1 C41_2 C43_1 -141(9) . . . . ?
C41_1 C42_1 C41_2 C40 74(5) . . . . ?
C41_1 C42_1 C41_2 C42_2 -177(10) . . . . ?
C41_1 C42_1 C41_2 C43_2 -162(8) . . . . ?
C40 C41_1 C42_2 C41_2 -85(6) . . . . ?
C43_1 C41_1 C42_2 C41_2 29(6) . . . . ?
C42_1 C41_1 C42_2 C41_2 -177(9) . . . . ?
C43_2 C41_1 C42_2 C41_2 13(6) . . . . ?
C43_1 C41_2 C42_2 C41_1 -144(8) . . . . ?
C40 C41_2 C42_2 C41_1 79(5) . . . . ?
C43_2 C41_2 C42_2 C41_1 -164(8) . . . . ?
C42_1 C41_2 C42_2 C41_1 3(9) . . . . ?
C41_1 C43_1 C43_2 C41_2 1(2) . . . . ?
C41_2 C43_1 C43_2 C41_1 -1(2) . . . . ?
C40 C41_2 C43_2 C43_1 -153(7) . . . . ?
C42_2 C41_2 C43_2 C43_1 88(6) . . . . ?
C42_1 C41_2 C43_2 C43_1 84(5) . . . . ?
C43_1 C41_2 C43_2 C41_1 22(29) . . . . ?
C40 C41_2 C43_2 C41_1 -131(33) . . . . ?
C42_2 C41_2 C43_2 C41_1 110(30) . . . . ?
C42_1 C41_2 C43_2 C41_1 106(30) . . . . ?
C42_2 C41_1 C43_2 C43_1 90(6) . . . . ?
C40 C41_1 C43_2 C43_1 -156(5) . . . . ?
C42_1 C41_1 C43_2 C43_1 87(5) . . . . ?
C42_2 C41_1 C43_2 C41_2 -67(31) . . . . ?
C40 C41_1 C43_2 C41_2 47(31) . . . . ?
C43_1 C41_1 C43_2 C41_2 -157(30) . . . . ?
C42_1 C41_1 C43_2 C41_2 -70(31) . . . . ?
C31_2 N3_2 C39 C47 94(6) . . . . ?
C31_1 N3_2 C39 C47 106(4) . . . . ?
C32_2 N3_2 C39 C47 -90(3) . . . . ?
C32_1 N3_2 C39 C47 -77(4) . . . . ?
C31_2 N3_2 C39 C40 -94(5) . . . . ?
C31_1 N3_2 C39 C40 -82(4) . . . . ?
C32_2 N3_2 C39 C40 83(4) . . . . ?
C32_1 N3_2 C39 C40 95(4) . . . . ?
C31_2 N3_2 C39 N3_1 39(36) . . . . ?
C31_1 N3_2 C39 N3_1 52(36) . . . . ?
C32_2 N3_2 C39 N3_1 -144(43) . . . . ?
C32_1 N3_2 C39 N3_1 -131(44) . . . . ?
C31_2 N3_1 C39 N3_2 -136(40) . . . . ?
C31_1 N3_1 C39 N3_2 -123(40) . . . . ?
C32_1 N3_1 C39 N3_2 45(40) . . . . ?
C32_2 N3_1 C39 N3_2 33(39) . . . . ?
C31_2 N3_1 C39 C47 97(3) . . . . ?
C31_1 N3_1 C39 C47 109.4(7) . . . . ?
C32_1 N3_1 C39 C47 -82.6(5) . . . . ?
C32_2 N3_1 C39 C47 -93.9(11) . . . . ?
C31_2 N3_1 C39 C40 -88(3) . . . . ?
C31_1 N3_1 C39 C40 -75.4(7) . . . . ?
C32_1 N3_1 C39 C40 92.7(5) . . . . ?
C32_2 N3_1 C39 C40 81.4(11) . . . . ?
N3_2 C39 C40 C44 -171.7(13) . . . . ?
C47 C39 C40 C44 0.9(4) . . . . ?
N3_1 C39 C40 C44 -174.3(3) . . . . ?
N3_2 C39 C40 C41_1 9.7(14) . . . . ?
C47 C39 C40 C41_1 -177.7(3) . . . . ?
N3_1 C39 C40 C41_1 7.1(5) . . . . ?
N3_2 C39 C40 C41_2 20(2) . . . . ?
C47 C39 C40 C41_2 -166.9(18) . . . . ?
N3_1 C39 C40 C41_2 17.8(19) . . . . ?
C42_2 C41_1 C40 C44 37.0(16) . . . . ?
C43_1 C41_1 C40 C44 -66.6(5) . . . . ?
C42_1 C41_1 C40 C44 54.8(4) . . . . ?
C43_2 C41_1 C40 C44 -60.0(15) . . . . ?
C42_2 C41_1 C40 C39 -144.5(15) . . . . ?
C43_1 C41_1 C40 C39 112.0(4) . . . . ?
C42_1 C41_1 C40 C39 -126.6(4) . . . . ?
C43_2 C41_1 C40 C39 118.6(14) . . . . ?
C42_2 C41_1 C40 C41_2 87(11) . . . . ?
C43_1 C41_1 C40 C41_2 -17(11) . . . . ?
C42_1 C41_1 C40 C41_2 104(11) . . . . ?
C43_2 C41_1 C40 C41_2 -10(10) . . . . ?
C43_1 C41_2 C40 C44 -69(4) . . . . ?
C42_2 C41_2 C40 C44 56(3) . . . . ?
C43_2 C41_2 C40 C44 -59(3) . . . . ?
C42_1 C41_2 C40 C44 72(2) . . . . ?
C43_1 C41_2 C40 C39 99(4) . . . . ?
C42_2 C41_2 C40 C39 -135(2) . . . . ?
C43_2 C41_2 C40 C39 110(2) . . . . ?
C42_1 C41_2 C40 C39 -119(2) . . . . ?
C43_1 C41_2 C40 C41_1 157(14) . . . . ?
C42_2 C41_2 C40 C41_1 -78(10) . . . . ?
C43_2 C41_2 C40 C41_1 167(13) . . . . ?
C42_1 C41_2 C40 C41_1 -62(9) . . . . ?
C39 C40 C44 C45 1.0(4) . . . . ?
C41_1 C40 C44 C45 179.6(3) . . . . ?
C41_2 C40 C44 C45 171.0(16) . . . . ?
C40 C44 C45 C46 -2.2(5) . . . . ?
C44 C45 C46 C47 1.6(4) . . . . ?
C45 C46 C47 C39 0.2(4) . . . . ?
C45 C46 C47 C48 -177.6(3) . . . . ?
N3_2 C39 C47 C46 170.6(14) . . . . ?
C40 C39 C47 C46 -1.5(4) . . . . ?
N3_1 C39 C47 C46 173.6(3) . . . . ?
N3_2 C39 C47 C48 -11.7(14) . . . . ?
C40 C39 C47 C48 176.2(3) . . . . ?
N3_1 C39 C47 C48 -8.8(4) . . . . ?
C46 C47 C48 C49 62.1(3) . . . . ?
C39 C47 C48 C49 -115.5(3) . . . . ?
C46 C47 C48 C50 -58.2(3) . . . . ?
C39 C47 C48 C50 124.2(3) . . . . ?
C1_6 C1_5 B1_3 B2_4 -39(3) . . . . ?
N1_6 C1_5 B1_3 B2_4 -105(3) . . . . ?
N1_5 C1_5 B1_3 B2_4 -102(2) . . . . ?
C6_5 C1_5 B1_3 B2_4 74(2) . . . . ?
C1_6 C1_5 B1_3 C51_4 -145(2) . . . . ?
N1_6 C1_5 B1_3 C51_4 148(3) . . . . ?
N1_5 C1_5 B1_3 C51_4 151(2) . . . . ?
C6_5 C1_5 B1_3 C51_4 -32(2) . . . . ?
C1_6 C1_5 B1_3 C21_3 -164.5(11) . . . . ?
N1_6 C1_5 B1_3 C21_3 129(3) . . . . ?
N1_5 C1_5 B1_3 C21_3 131.8(5) . . . . ?
C6_5 C1_5 B1_3 C21_3 -51.6(5) . . . . ?
C1_6 C1_5 B1_3 B1_4 -3.1(15) . . . . ?
N1_6 C1_5 B1_3 B1_4 -70(3) . . . . ?
N1_5 C1_5 B1_3 B1_4 -66.7(11) . . . . ?
C6_5 C1_5 B1_3 B1_4 109.8(10) . . . . ?
C1_6 C1_5 B1_3 B2_3 -21.7(11) . . . . ?
N1_6 C1_5 B1_3 B2_3 -88(3) . . . . ?
N1_5 C1_5 B1_3 B2_3 -85.4(5) . . . . ?
C6_5 C1_5 B1_3 B2_3 91.2(4) . . . . ?
C1_6 C1_5 B1_3 Se1_3 53.1(12) . . . . ?
N1_6 C1_5 B1_3 Se1_3 -13(3) . . . . ?
N1_5 C1_5 B1_3 Se1_3 -10.5(6) . . . . ?
C6_5 C1_5 B1_3 Se1_3 166.0(3) . . . . ?
C1_6 C1_5 B1_3 Se1_4 46.0(12) . . . . ?
N1_6 C1_5 B1_3 Se1_4 -21(3) . . . . ?
N1_5 C1_5 B1_3 Se1_4 -17.6(7) . . . . ?
C6_5 C1_5 B1_3 Se1_4 158.9(5) . . . . ?
B2_4 B1_3 C21_3 C51_4 -36(6) . . . . ?
C1_5 B1_3 C21_3 C51_4 112(6) . . . . ?
B1_4 B1_3 C21_3 C51_4 -14(7) . . . . ?
B2_3 B1_3 C21_3 C51_4 -31(6) . . . . ?
Se1_3 B1_3 C21_3 C51_4 -103(6) . . . . ?
Se1_4 B1_3 C21_3 C51_4 -99(6) . . . . ?
B2_4 B1_3 C21_3 N4_4 -121(4) . . . . ?
C51_4 B1_3 C21_3 N4_4 -84(7) . . . . ?
C1_5 B1_3 C21_3 N4_4 28(4) . . . . ?
B1_4 B1_3 C21_3 N4_4 -98(4) . . . . ?
B2_3 B1_3 C21_3 N4_4 -115(4) . . . . ?
Se1_3 B1_3 C21_3 N4_4 173(4) . . . . ?
Se1_4 B1_3 C21_3 N4_4 177(4) . . . . ?
C51_4 B1_3 C21_3 B2_4 36(6) . . . . ?
C1_5 B1_3 C21_3 B2_4 148.5(15) . . . . ?
B1_4 B1_3 C21_3 B2_4 22(3) . . . . ?
B2_3 B1_3 C21_3 B2_4 5.3(14) . . . . ?
Se1_3 B1_3 C21_3 B2_4 -66.3(14) . . . . ?
Se1_4 B1_3 C21_3 B2_4 -62.5(15) . . . . ?
C51_4 C21_3 N2_3 N4_4 -87(7) . . . . ?
B2_4 C21_3 N2_3 N4_4 -124(4) . . . . ?
N4_4 C21_3 N2_3 C51_4 87(7) . . . . ?
B2_4 C21_3 N2_3 C51_4 -36(6) . . . . ?
N3_1 C31_1 B2_3 B2_4 -81(2) . . . . ?
N3_2 C31_1 B2_3 B2_4 -85(3) . . . . ?
C36_2 C31_1 B2_3 B2_4 91(3) . . . . ?
C36_1 C31_1 B2_3 B2_4 98(2) . . . . ?
N3_1 C31_1 B2_3 B1_4 155(4) . . . . ?
N3_2 C31_1 B2_3 B1_4 151(5) . . . . ?
C36_2 C31_1 B2_3 B1_4 -32(4) . . . . ?
C36_1 C31_1 B2_3 B1_4 -26(4) . . . . ?
B2_4 C31_1 B2_3 B1_4 -124(4) . . . . ?
N3_1 C31_1 B2_3 C51_3 123.7(6) . . . . ?
N3_2 C31_1 B2_3 C51_3 120(3) . . . . ?
C36_2 C31_1 B2_3 C51_3 -63.5(17) . . . . ?
C36_1 C31_1 B2_3 C51_3 -56.9(6) . . . . ?
B2_4 C31_1 B2_3 C51_3 -155(2) . . . . ?
N3_1 C31_1 B2_3 C31_2 -61(10) . . . . ?
N3_2 C31_1 B2_3 C31_2 -65(10) . . . . ?
C36_2 C31_1 B2_3 C31_2 112(11) . . . . ?
C36_1 C31_1 B2_3 C31_2 118(10) . . . . ?
B2_4 C31_1 B2_3 C31_2 20(10) . . . . ?
N3_1 C31_1 B2_3 B1_3 -94.6(7) . . . . ?
N3_2 C31_1 B2_3 B1_3 -98(3) . . . . ?
C36_2 C31_1 B2_3 B1_3 78.1(16) . . . . ?
C36_1 C31_1 B2_3 B1_3 84.7(5) . . . . ?
B2_4 C31_1 B2_3 B1_3 -13(2) . . . . ?
N3_1 C31_1 B2_3 C21_4 111.4(14) . . . . ?
N3_2 C31_1 B2_3 C21_4 108(3) . . . . ?
C36_2 C31_1 B2_3 C21_4 -76(2) . . . . ?
C36_1 C31_1 B2_3 C21_4 -69.3(13) . . . . ?
B2_4 C31_1 B2_3 C21_4 -167(2) . . . . ?
N3_1 C31_1 B2_3 Se1_4 -7.7(9) . . . . ?
N3_2 C31_1 B2_3 Se1_4 -12(3) . . . . ?
C36_2 C31_1 B2_3 Se1_4 165.1(16) . . . . ?
C36_1 C31_1 B2_3 Se1_4 171.6(5) . . . . ?
B2_4 C31_1 B2_3 Se1_4 74(2) . . . . ?
N3_1 C31_1 B2_3 Se1_3 -17.1(8) . . . . ?
N3_2 C31_1 B2_3 Se1_3 -21(3) . . . . ?
C36_2 C31_1 B2_3 Se1_3 155.6(16) . . . . ?
C36_1 C31_1 B2_3 Se1_3 162.2(3) . . . . ?
B2_4 C31_1 B2_3 Se1_3 64(2) . . . . ?
N3_1 C31_2 B2_3 B2_4 -101(4) . . . . ?
N3_2 C31_2 B2_3 B2_4 -103(5) . . . . ?
C36_2 C31_2 B2_3 B2_4 106(4) . . . . ?
C36_1 C31_2 B2_3 B2_4 109(3) . . . . ?
N3_1 C31_2 B2_3 B1_4 156(6) . . . . ?
N3_2 C31_2 B2_3 B1_4 154(6) . . . . ?
C36_2 C31_2 B2_3 B1_4 3(10) . . . . ?
C36_1 C31_2 B2_3 B1_4 6(10) . . . . ?
B2_4 C31_2 B2_3 B1_4 -103(8) . . . . ?
N3_1 C31_2 B2_3 C51_3 105(3) . . . . ?
N3_2 C31_2 B2_3 C51_3 103(4) . . . . ?
C36_2 C31_2 B2_3 C51_3 -48(3) . . . . ?
C36_1 C31_2 B2_3 C51_3 -45(3) . . . . ?
B2_4 C31_2 B2_3 C51_3 -154(2) . . . . ?
N3_1 C31_2 B2_3 C31_1 99(12) . . . . ?
N3_2 C31_2 B2_3 C31_1 97(13) . . . . ?
C36_2 C31_2 B2_3 C31_1 -54(8) . . . . ?
C36_1 C31_2 B2_3 C31_1 -51(8) . . . . ?
B2_4 C31_2 B2_3 C31_1 -159(10) . . . . ?
N3_1 C31_2 B2_3 B1_3 -112(4) . . . . ?
N3_2 C31_2 B2_3 B1_3 -114(4) . . . . ?
C36_2 C31_2 B2_3 B1_3 95(3) . . . . ?
C36_1 C31_2 B2_3 B1_3 98(2) . . . . ?
B2_4 C31_2 B2_3 B1_3 -11(2) . . . . ?
N3_1 C31_2 B2_3 C21_4 91(4) . . . . ?
N3_2 C31_2 B2_3 C21_4 89(4) . . . . ?
C36_2 C31_2 B2_3 C21_4 -62(4) . . . . ?
C36_1 C31_2 B2_3 C21_4 -58(3) . . . . ?
B2_4 C31_2 B2_3 C21_4 -167(3) . . . . ?
N3_1 C31_2 B2_3 Se1_4 -31(5) . . . . ?
N3_2 C31_2 B2_3 Se1_4 -33(5) . . . . ?
C36_2 C31_2 B2_3 Se1_4 176(2) . . . . ?
C36_1 C31_2 B2_3 Se1_4 179.1(16) . . . . ?
B2_4 C31_2 B2_3 Se1_4 70(2) . . . . ?
N3_1 C31_2 B2_3 Se1_3 -40(5) . . . . ?
N3_2 C31_2 B2_3 Se1_3 -42(5) . . . . ?
C36_2 C31_2 B2_3 Se1_3 167(2) . . . . ?
C36_1 C31_2 B2_3 Se1_3 170.5(17) . . . . ?
B2_4 C31_2 B2_3 Se1_3 62(2) . . . . ?
C51_4 B1_3 B2_3 B2_4 -21(4) . . . . ?
C21_3 B1_3 B2_3 B2_4 -12(3) . . . . ?
C1_5 B1_3 B2_3 B2_4 -155(3) . . . . ?
B1_4 B1_3 B2_3 B2_4 178(4) . . . . ?
Se1_3 B1_3 B2_3 B2_4 92(3) . . . . ?
Se1_4 B1_3 B2_3 B2_4 98(3) . . . . ?
B2_4 B1_3 B2_3 B1_4 -178(4) . . . . ?
C51_4 B1_3 B2_3 B1_4 161(2) . . . . ?
C21_3 B1_3 B2_3 B1_4 170.3(15) . . . . ?
C1_5 B1_3 B2_3 B1_4 27.8(15) . . . . ?
Se1_3 B1_3 B2_3 B1_4 -85.3(15) . . . . ?
Se1_4 B1_3 B2_3 B1_4 -79.9(15) . . . . ?
B2_4 B1_3 B2_3 C51_3 163(3) . . . . ?
C51_4 B1_3 B2_3 C51_3 142.0(18) . . . . ?
C21_3 B1_3 B2_3 C51_3 151.3(3) . . . . ?
C1_5 B1_3 B2_3 C51_3 8.8(4) . . . . ?
B1_4 B1_3 B2_3 C51_3 -19.0(15) . . . . ?
Se1_3 B1_3 B2_3 C51_3 -104.3(3) . . . . ?
Se1_4 B1_3 B2_3 C51_3 -98.9(5) . . . . ?
B2_4 B1_3 B2_3 C31_1 22(3) . . . . ?
C51_4 B1_3 B2_3 C31_1 0.3(18) . . . . ?
C21_3 B1_3 B2_3 C31_1 9.6(5) . . . . ?
C1_5 B1_3 B2_3 C31_1 -133.0(4) . . . . ?
B1_4 B1_3 B2_3 C31_1 -160.8(15) . . . . ?
Se1_3 B1_3 B2_3 C31_1 114.0(3) . . . . ?
Se1_4 B1_3 B2_3 C31_1 119.4(5) . . . . ?
B2_4 B1_3 B2_3 C31_2 17(3) . . . . ?
C51_4 B1_3 B2_3 C31_2 -5(2) . . . . ?
C21_3 B1_3 B2_3 C31_2 4.7(12) . . . . ?
C1_5 B1_3 B2_3 C31_2 -137.8(12) . . . . ?
B1_4 B1_3 B2_3 C31_2 -165.6(19) . . . . ?
Se1_3 B1_3 B2_3 C31_2 109.1(12) . . . . ?
Se1_4 B1_3 B2_3 C31_2 114.5(12) . . . . ?
B2_4 B1_3 B2_3 C21_4 174(3) . . . . ?
C51_4 B1_3 B2_3 C21_4 153(2) . . . . ?
C21_3 B1_3 B2_3 C21_4 162.4(13) . . . . ?
C1_5 B1_3 B2_3 C21_4 19.9(13) . . . . ?
B1_4 B1_3 B2_3 C21_4 -7.9(19) . . . . ?
Se1_3 B1_3 B2_3 C21_4 -93.2(12) . . . . ?
Se1_4 B1_3 B2_3 C21_4 -87.8(13) . . . . ?
B2_4 B1_3 B2_3 Se1_4 -98(3) . . . . ?
C51_4 B1_3 B2_3 Se1_4 -119.1(18) . . . . ?
C21_3 B1_3 B2_3 Se1_4 -109.8(5) . . . . ?
C1_5 B1_3 B2_3 Se1_4 107.7(5) . . . . ?
B1_4 B1_3 B2_3 Se1_4 79.9(15) . . . . ?
Se1_3 B1_3 B2_3 Se1_4 -5.4(4) . . . . ?
B2_4 B1_3 B2_3 Se1_3 -92(3) . . . . ?
C51_4 B1_3 B2_3 Se1_3 -113.7(18) . . . . ?
C21_3 B1_3 B2_3 Se1_3 -104.4(3) . . . . ?
C1_5 B1_3 B2_3 Se1_3 113.0(3) . . . . ?
B1_4 B1_3 B2_3 Se1_3 85.3(15) . . . . ?
Se1_4 B1_3 B2_3 Se1_3 5.4(4) . . . . ?
B2_4 B2_3 C51_3 C21_4 140(6) . . . . ?
B1_4 B2_3 C51_3 C21_4 97(5) . . . . ?
C31_1 B2_3 C51_3 C21_4 -95(5) . . . . ?
C31_2 B2_3 C51_3 C21_4 -96(6) . . . . ?
B1_3 B2_3 C51_3 C21_4 120(5) . . . . ?
Se1_4 B2_3 C51_3 C21_4 45(5) . . . . ?
Se1_3 B2_3 C51_3 C21_4 50(5) . . . . ?
B2_4 B2_3 C51_3 B1_4 43(4) . . . . ?
C31_1 B2_3 C51_3 B1_4 167.4(18) . . . . ?
C31_2 B2_3 C51_3 B1_4 167(2) . . . . ?
B1_3 B2_3 C51_3 B1_4 23.0(18) . . . . ?
C21_4 B2_3 C51_3 B1_4 -97(5) . . . . ?
Se1_4 B2_3 C51_3 B1_4 -52.5(18) . . . . ?
Se1_3 B2_3 C51_3 B1_4 -47.7(18) . . . . ?
B2_4 B2_3 C51_3 N2_4 -176(4) . . . . ?
B1_4 B2_3 C51_3 N2_4 141(2) . . . . ?
C31_1 B2_3 C51_3 N2_4 -52.0(15) . . . . ?
C31_2 B2_3 C51_3 N2_4 -53(2) . . . . ?
B1_3 B2_3 C51_3 N2_4 163.7(14) . . . . ?
C21_4 B2_3 C51_3 N2_4 43(5) . . . . ?
Se1_4 B2_3 C51_3 N2_4 88.2(15) . . . . ?
Se1_3 B2_3 C51_3 N2_4 92.9(15) . . . . ?
B1_4 C51_3 N4_3 C21_4 99(5) . . . . ?
N2_4 C51_3 N4_3 C21_4 -44(5) . . . . ?
C21_4 C51_3 N4_3 N2_4 44(5) . . . . ?
B1_4 C51_3 N4_3 N2_4 143(2) . . . . ?
C21_4 C51_3 B1_4 B2_3 -124(6) . . . . ?
N4_3 C51_3 B1_4 B2_3 -179.1(5) . . . . ?
N2_4 C51_3 B1_4 B2_3 -130(3) . . . . ?
N4_3 C51_3 B1_4 C21_4 -55(5) . . . . ?
B2_3 C51_3 B1_4 C21_4 124(6) . . . . ?
N2_4 C51_3 B1_4 C21_4 -7(6) . . . . ?
C21_4 C51_3 B1_4 C1_6 92(6) . . . . ?
N4_3 C51_3 B1_4 C1_6 37(3) . . . . ?
B2_3 C51_3 B1_4 C1_6 -144(3) . . . . ?
N2_4 C51_3 B1_4 C1_6 86(4) . . . . ?
C21_4 C51_3 B1_4 B2_4 -134(6) . . . . ?
N4_3 C51_3 B1_4 B2_4 170.3(12) . . . . ?
B2_3 C51_3 B1_4 B2_4 -10.7(12) . . . . ?
N2_4 C51_3 B1_4 B2_4 -141(3) . . . . ?
C21_4 C51_3 B1_4 B1_3 -160(6) . . . . ?
N4_3 C51_3 B1_4 B1_3 145(3) . . . . ?
B2_3 C51_3 B1_4 B1_3 -36(3) . . . . ?
N2_4 C51_3 B1_4 B1_3 -167(2) . . . . ?
C21_4 C51_3 B1_4 Se1_4 -65(6) . . . . ?
N4_3 C51_3 B1_4 Se1_4 -120.2(16) . . . . ?
B2_3 C51_3 B1_4 Se1_4 58.9(16) . . . . ?
N2_4 C51_3 B1_4 Se1_4 -72(4) . . . . ?
C21_4 C51_3 B1_4 Se1_3 -70(6) . . . . ?
N4_3 C51_3 B1_4 Se1_3 -125.7(17) . . . . ?
B2_3 C51_3 B1_4 Se1_3 53.3(16) . . . . ?
N2_4 C51_3 B1_4 Se1_3 -77(4) . . . . ?
B2_4 B2_3 B1_4 C51_3 -159(2) . . . . ?
C31_1 B2_3 B1_4 C51_3 -38(4) . . . . ?
C31_2 B2_3 B1_4 C51_3 -59(8) . . . . ?
B1_3 B2_3 B1_4 C51_3 -157.2(17) . . . . ?
C21_4 B2_3 B1_4 C51_3 14.1(14) . . . . ?
Se1_4 B2_3 B1_4 C51_3 127.2(14) . . . . ?
Se1_3 B2_3 B1_4 C51_3 135.1(13) . . . . ?
B2_4 B2_3 B1_4 C21_4 -173(3) . . . . ?
C51_3 B2_3 B1_4 C21_4 -14.1(14) . . . . ?
C31_1 B2_3 B1_4 C21_4 -52(5) . . . . ?
C31_2 B2_3 B1_4 C21_4 -73(8) . . . . ?
B1_3 B2_3 B1_4 C21_4 -171(2) . . . . ?
Se1_4 B2_3 B1_4 C21_4 113.1(19) . . . . ?
Se1_3 B2_3 B1_4 C21_4 121.0(18) . . . . ?
B2_4 B2_3 B1_4 C1_6 -41(4) . . . . ?
C51_3 B2_3 B1_4 C1_6 118(4) . . . . ?
C31_1 B2_3 B1_4 C1_6 80(4) . . . . ?
C31_2 B2_3 B1_4 C1_6 58(9) . . . . ?
B1_3 B2_3 B1_4 C1_6 -40(3) . . . . ?
C21_4 B2_3 B1_4 C1_6 132(4) . . . . ?
Se1_4 B2_3 B1_4 C1_6 -115(3) . . . . ?
Se1_3 B2_3 B1_4 C1_6 -107(3) . . . . ?
C51_3 B2_3 B1_4 B2_4 159(2) . . . . ?
C31_1 B2_3 B1_4 B2_4 121(4) . . . . ?
C31_2 B2_3 B1_4 B2_4 99(8) . . . . ?
B1_3 B2_3 B1_4 B2_4 2(2) . . . . ?
C21_4 B2_3 B1_4 B2_4 173(3) . . . . ?
Se1_4 B2_3 B1_4 B2_4 -74(2) . . . . ?
Se1_3 B2_3 B1_4 B2_4 -66(2) . . . . ?
B2_4 B2_3 B1_4 B1_3 -2(2) . . . . ?
C51_3 B2_3 B1_4 B1_3 157.2(17) . . . . ?
C31_1 B2_3 B1_4 B1_3 119(3) . . . . ?
C31_2 B2_3 B1_4 B1_3 98(8) . . . . ?
C21_4 B2_3 B1_4 B1_3 171(2) . . . . ?
Se1_4 B2_3 B1_4 B1_3 -75.7(6) . . . . ?
Se1_3 B2_3 B1_4 B1_3 -67.7(5) . . . . ?
B2_4 B2_3 B1_4 Se1_4 74(2) . . . . ?
C51_3 B2_3 B1_4 Se1_4 -127.2(14) . . . . ?
C31_1 B2_3 B1_4 Se1_4 -165(3) . . . . ?
C31_2 B2_3 B1_4 Se1_4 174(8) . . . . ?
B1_3 B2_3 B1_4 Se1_4 75.7(6) . . . . ?
C21_4 B2_3 B1_4 Se1_4 -113.1(19) . . . . ?
Se1_3 B2_3 B1_4 Se1_4 8.0(4) . . . . ?
B2_4 B2_3 B1_4 Se1_3 66(2) . . . . ?
C51_3 B2_3 B1_4 Se1_3 -135.1(13) . . . . ?
C31_1 B2_3 B1_4 Se1_3 -173(3) . . . . ?
C31_2 B2_3 B1_4 Se1_3 166(8) . . . . ?
B1_3 B2_3 B1_4 Se1_3 67.7(5) . . . . ?
C21_4 B2_3 B1_4 Se1_3 -121.0(18) . . . . ?
Se1_4 B2_3 B1_4 Se1_3 -8.0(4) . . . . ?
C1_5 C1_6 B1_4 C51_3 140(2) . . . . ?
N1_5 C1_6 B1_4 C51_3 -154(2) . . . . ?
N1_6 C1_6 B1_4 C51_3 -157(4) . . . . ?
C6_6 C1_6 B1_4 C51_3 28(3) . . . . ?
C1_5 C1_6 B1_4 B2_3 35(4) . . . . ?
N1_5 C1_6 B1_4 B2_3 101(4) . . . . ?
N1_6 C1_6 B1_4 B2_3 97(5) . . . . ?
C6_6 C1_6 B1_4 B2_3 -78(4) . . . . ?
C1_5 C1_6 B1_4 C21_4 159(2) . . . . ?
N1_5 C1_6 B1_4 C21_4 -135(3) . . . . ?
N1_6 C1_6 B1_4 C21_4 -138(4) . . . . ?
C6_6 C1_6 B1_4 C21_4 47(3) . . . . ?
C1_5 C1_6 B1_4 B2_4 13(3) . . . . ?
N1_5 C1_6 B1_4 B2_4 79(3) . . . . ?
N1_6 C1_6 B1_4 B2_4 76(5) . . . . ?
C6_6 C1_6 B1_4 B2_4 -99(3) . . . . ?
C1_5 C1_6 B1_4 B1_3 -3.0(14) . . . . ?
N1_5 C1_6 B1_4 B1_3 63(3) . . . . ?
N1_6 C1_6 B1_4 B1_3 60(4) . . . . ?
C6_6 C1_6 B1_4 B1_3 -115(2) . . . . ?
C1_5 C1_6 B1_4 Se1_4 -63(2) . . . . ?
N1_5 C1_6 B1_4 Se1_4 3(4) . . . . ?
N1_6 C1_6 B1_4 Se1_4 0(5) . . . . ?
C6_6 C1_6 B1_4 Se1_4 -175.3(18) . . . . ?
C1_5 C1_6 B1_4 Se1_3 -56(2) . . . . ?
N1_5 C1_6 B1_4 Se1_3 10(4) . . . . ?
N1_6 C1_6 B1_4 Se1_3 7(5) . . . . ?
C6_6 C1_6 B1_4 Se1_3 -167.8(17) . . . . ?
B2_4 B1_3 B1_4 C51_3 39(4) . . . . ?
C51_4 B1_3 B1_4 C51_3 8(5) . . . . ?
C21_3 B1_3 B1_4 C51_3 15(6) . . . . ?
C1_5 B1_3 B1_4 C51_3 -117(4) . . . . ?
B2_3 B1_3 B1_4 C51_3 38(3) . . . . ?
Se1_3 B1_3 B1_4 C51_3 113(4) . . . . ?
Se1_4 B1_3 B1_4 C51_3 113(4) . . . . ?
B2_4 B1_3 B1_4 B2_3 1.1(17) . . . . ?
C51_4 B1_3 B1_4 B2_3 -30(4) . . . . ?
C21_3 B1_3 B1_4 B2_3 -23(3) . . . . ?
C1_5 B1_3 B1_4 B2_3 -155.0(13) . . . . ?
Se1_3 B1_3 B1_4 B2_3 75.2(11) . . . . ?
Se1_4 B1_3 B1_4 B2_3 74.7(12) . . . . ?
B2_4 B1_3 B1_4 C21_4 24(6) . . . . ?
C51_4 B1_3 B1_4 C21_4 -7(8) . . . . ?
C21_3 B1_3 B1_4 C21_4 0(8) . . . . ?
C1_5 B1_3 B1_4 C21_4 -132(6) . . . . ?
B2_3 B1_3 B1_4 C21_4 23(6) . . . . ?
Se1_3 B1_3 B1_4 C21_4 98(6) . . . . ?
Se1_4 B1_3 B1_4 C21_4 98(6) . . . . ?
B2_4 B1_3 B1_4 C1_6 158(2) . . . . ?
C51_4 B1_3 B1_4 C1_6 128(3) . . . . ?
C21_3 B1_3 B1_4 C1_6 134(2) . . . . ?
C1_5 B1_3 B1_4 C1_6 2.2(11) . . . . ?
B2_3 B1_3 B1_4 C1_6 157(2) . . . . ?
Se1_3 B1_3 B1_4 C1_6 -127.5(14) . . . . ?
Se1_4 B1_3 B1_4 C1_6 -128.1(16) . . . . ?
C51_4 B1_3 B1_4 B2_4 -31(3) . . . . ?
C21_3 B1_3 B1_4 B2_4 -24(3) . . . . ?
C1_5 B1_3 B1_4 B2_4 -156.2(16) . . . . ?
B2_3 B1_3 B1_4 B2_4 -1.1(17) . . . . ?
Se1_3 B1_3 B1_4 B2_4 74.1(16) . . . . ?
Se1_4 B1_3 B1_4 B2_4 73.5(17) . . . . ?
B2_4 B1_3 B1_4 Se1_4 -73.5(17) . . . . ?
C51_4 B1_3 B1_4 Se1_4 -104(3) . . . . ?
C21_3 B1_3 B1_4 Se1_4 -98(3) . . . . ?
C1_5 B1_3 B1_4 Se1_4 130.3(8) . . . . ?
B2_3 B1_3 B1_4 Se1_4 -74.7(12) . . . . ?
Se1_3 B1_3 B1_4 Se1_4 0.5(5) . . . . ?
B2_4 B1_3 B1_4 Se1_3 -74.1(16) . . . . ?
C51_4 B1_3 B1_4 Se1_3 -105(3) . . . . ?
C21_3 B1_3 B1_4 Se1_3 -98(2) . . . . ?
C1_5 B1_3 B1_4 Se1_3 129.7(6) . . . . ?
B2_3 B1_3 B1_4 Se1_3 -75.2(11) . . . . ?
Se1_4 B1_3 B1_4 Se1_3 -0.5(5) . . . . ?
B1_4 C51_3 C21_4 N4_3 -113(4) . . . . ?
B2_3 C51_3 C21_4 N4_3 -176.6(6) . . . . ?
N2_4 C51_3 C21_4 N4_3 60(7) . . . . ?
N4_3 C51_3 C21_4 N2_4 -60(7) . . . . ?
B1_4 C51_3 C21_4 N2_4 -173(6) . . . . ?
B2_3 C51_3 C21_4 N2_4 123(7) . . . . ?
N4_3 C51_3 C21_4 B1_4 113(4) . . . . ?
B2_3 C51_3 C21_4 B1_4 -64(4) . . . . ?
N2_4 C51_3 C21_4 B1_4 173(6) . . . . ?
N4_3 C51_3 C21_4 B2_3 176.6(6) . . . . ?
B1_4 C51_3 C21_4 B2_3 64(4) . . . . ?
N2_4 C51_3 C21_4 B2_3 -123(7) . . . . ?
N2_4 N4_3 C21_4 C51_3 -135(5) . . . . ?
C51_3 N4_3 C21_4 N2_4 135(5) . . . . ?
N2_4 N4_3 C21_4 B1_4 180(4) . . . . ?
C51_3 N4_3 C21_4 B1_4 -45(3) . . . . ?
N2_4 N4_3 C21_4 B2_3 -138(5) . . . . ?
C51_3 N4_3 C21_4 B2_3 -3.3(6) . . . . ?
B2_3 B1_4 C21_4 C51_3 55(5) . . . . ?
C1_6 B1_4 C21_4 C51_3 -96(6) . . . . ?
B2_4 B1_4 C21_4 C51_3 51(6) . . . . ?
B1_3 B1_4 C21_4 C51_3 33(9) . . . . ?
Se1_4 B1_4 C21_4 C51_3 122(6) . . . . ?
Se1_3 B1_4 C21_4 C51_3 119(5) . . . . ?
C51_3 B1_4 C21_4 N4_3 86(6) . . . . ?
B2_3 B1_4 C21_4 N4_3 140(4) . . . . ?
C1_6 B1_4 C21_4 N4_3 -10(5) . . . . ?
B2_4 B1_4 C21_4 N4_3 136(3) . . . . ?
B1_3 B1_4 C21_4 N4_3 119(6) . . . . ?
Se1_4 B1_4 C21_4 N4_3 -152(3) . . . . ?
Se1_3 B1_4 C21_4 N4_3 -155(3) . . . . ?
C51_3 B1_4 C21_4 B2_3 -55(5) . . . . ?
C1_6 B1_4 C21_4 B2_3 -150(3) . . . . ?
B2_4 B1_4 C21_4 B2_3 -4.0(14) . . . . ?
B1_3 B1_4 C21_4 B2_3 -22(5) . . . . ?
Se1_4 B1_4 C21_4 B2_3 67.5(17) . . . . ?
Se1_3 B1_4 C21_4 B2_3 64.5(17) . . . . ?
C51_3 N4_3 N2_4 C21_4 -18(3) . . . . ?
C21_4 N4_3 N2_4 C51_3 18(3) . . . . ?
C51_3 C21_4 N2_4 N4_3 80(9) . . . . ?
B2_3 C21_4 N2_4 N4_3 136(6) . . . . ?
N4_3 C21_4 N2_4 C51_3 -80(9) . . . . ?
B2_3 C21_4 N2_4 C51_3 56(7) . . . . ?
C21_4 C51_3 N2_4 N4_3 -87(9) . . . . ?
B1_4 C51_3 N2_4 N4_3 -75(4) . . . . ?
B2_3 C51_3 N2_4 N4_3 -176.6(6) . . . . ?
N4_3 C51_3 N2_4 C21_4 87(10) . . . . ?
B1_4 C51_3 N2_4 C21_4 12(10) . . . . ?
B2_3 C51_3 N2_4 C21_4 -90(10) . . . . ?
B1_4 B2_3 B2_4 B1_3 2(3) . . . . ?
C51_3 B2_3 B2_4 B1_3 -31(6) . . . . ?
C31_1 B2_3 B2_4 B1_3 -161(3) . . . . ?
C31_2 B2_3 B2_4 B1_3 -164(3) . . . . ?
C21_4 B2_3 B2_4 B1_3 -12(8) . . . . ?
Se1_4 B2_3 B2_4 B1_3 72(2) . . . . ?
Se1_3 B2_3 B2_4 B1_3 72(2) . . . . ?
B1_4 B2_3 B2_4 C51_4 53(9) . . . . ?
C51_3 B2_3 B2_4 C51_4 20(12) . . . . ?
C31_1 B2_3 B2_4 C51_4 -111(9) . . . . ?
C31_2 B2_3 B2_4 C51_4 -113(9) . . . . ?
B1_3 B2_3 B2_4 C51_4 51(8) . . . . ?
C21_4 B2_3 B2_4 C51_4 39(13) . . . . ?
Se1_4 B2_3 B2_4 C51_4 123(9) . . . . ?
Se1_3 B2_3 B2_4 C51_4 123(9) . . . . ?
C51_3 B2_3 B2_4 B1_4 -33(3) . . . . ?
C31_1 B2_3 B2_4 B1_4 -163.8(15) . . . . ?
C31_2 B2_3 B2_4 B1_4 -166.6(18) . . . . ?
B1_3 B2_3 B2_4 B1_4 -2(3) . . . . ?
C21_4 B2_3 B2_4 B1_4 -15(5) . . . . ?
Se1_4 B2_3 B2_4 B1_4 69.8(17) . . . . ?
Se1_3 B2_3 B2_4 B1_4 69.6(18) . . . . ?
B1_4 B2_3 B2_4 C31_2 166.6(18) . . . . ?
C51_3 B2_3 B2_4 C31_2 134(3) . . . . ?
C31_1 B2_3 B2_4 C31_2 2.8(13) . . . . ?
B1_3 B2_3 B2_4 C31_2 164(3) . . . . ?
C21_4 B2_3 B2_4 C31_2 152(5) . . . . ?
Se1_4 B2_3 B2_4 C31_2 -123.6(14) . . . . ?
Se1_3 B2_3 B2_4 C31_2 -123.8(15) . . . . ?
B1_4 B2_3 B2_4 C31_1 163.8(15) . . . . ?
C51_3 B2_3 B2_4 C31_1 131(3) . . . . ?
C31_2 B2_3 B2_4 C31_1 -2.8(13) . . . . ?
B1_3 B2_3 B2_4 C31_1 161(3) . . . . ?
C21_4 B2_3 B2_4 C31_1 149(5) . . . . ?
Se1_4 B2_3 B2_4 C31_1 -126.4(7) . . . . ?
Se1_3 B2_3 B2_4 C31_1 -126.7(8) . . . . ?
B1_4 B2_3 B2_4 Se1_3 -69.6(18) . . . . ?
C51_3 B2_3 B2_4 Se1_3 -103(3) . . . . ?
C31_1 B2_3 B2_4 Se1_3 126.7(8) . . . . ?
C31_2 B2_3 B2_4 Se1_3 123.8(15) . . . . ?
B1_3 B2_3 B2_4 Se1_3 -72(2) . . . . ?
C21_4 B2_3 B2_4 Se1_3 -84(5) . . . . ?
Se1_4 B2_3 B2_4 Se1_3 0.2(5) . . . . ?
B1_4 B2_3 B2_4 C21_3 37(11) . . . . ?
C51_3 B2_3 B2_4 C21_3 4(14) . . . . ?
C31_1 B2_3 B2_4 C21_3 -127(10) . . . . ?
C31_2 B2_3 B2_4 C21_3 -130(11) . . . . ?
B1_3 B2_3 B2_4 C21_3 34(9) . . . . ?
C21_4 B2_3 B2_4 C21_3 22(15) . . . . ?
Se1_4 B2_3 B2_4 C21_3 106(11) . . . . ?
Se1_3 B2_3 B2_4 C21_3 106(11) . . . . ?
B1_4 B2_3 B2_4 Se1_4 -69.8(17) . . . . ?
C51_3 B2_3 B2_4 Se1_4 -103(3) . . . . ?
C31_1 B2_3 B2_4 Se1_4 126.4(7) . . . . ?
C31_2 B2_3 B2_4 Se1_4 123.6(14) . . . . ?
B1_3 B2_3 B2_4 Se1_4 -72(2) . . . . ?
C21_4 B2_3 B2_4 Se1_4 -84(5) . . . . ?
Se1_3 B2_3 B2_4 Se1_4 -0.2(5) . . . . ?
C51_4 B1_3 B2_4 B2_3 158(4) . . . . ?
C21_3 B1_3 B2_4 B2_3 169(3) . . . . ?
C1_5 B1_3 B2_4 B2_3 36(4) . . . . ?
B1_4 B1_3 B2_4 B2_3 -2(3) . . . . ?
Se1_3 B1_3 B2_4 B2_3 -76(3) . . . . ?
Se1_4 B1_3 B2_4 B2_3 -69(3) . . . . ?
C21_3 B1_3 B2_4 C51_4 10.8(19) . . . . ?
C1_5 B1_3 B2_4 C51_4 -122(2) . . . . ?
B1_4 B1_3 B2_4 C51_4 -160(2) . . . . ?
B2_3 B1_3 B2_4 C51_4 -158(4) . . . . ?
Se1_3 B1_3 B2_4 C51_4 126(2) . . . . ?
Se1_4 B1_3 B2_4 C51_4 133(2) . . . . ?
C51_4 B1_3 B2_4 B1_4 160(2) . . . . ?
C21_3 B1_3 B2_4 B1_4 170.9(12) . . . . ?
C1_5 B1_3 B2_4 B1_4 38(2) . . . . ?
B2_3 B1_3 B2_4 B1_4 2(3) . . . . ?
Se1_3 B1_3 B2_4 B1_4 -74.2(13) . . . . ?
Se1_4 B1_3 B2_4 B1_4 -67.1(13) . . . . ?
C51_4 B1_3 B2_4 C31_2 39(10) . . . . ?
C21_3 B1_3 B2_4 C31_2 50(10) . . . . ?
C1_5 B1_3 B2_4 C31_2 -83(11) . . . . ?
B1_4 B1_3 B2_4 C31_2 -121(11) . . . . ?
B2_3 B1_3 B2_4 C31_2 -120(12) . . . . ?
Se1_3 B1_3 B2_4 C31_2 164(11) . . . . ?
Se1_4 B1_3 B2_4 C31_2 172(11) . . . . ?
C51_4 B1_3 B2_4 C31_1 68(10) . . . . ?
C21_3 B1_3 B2_4 C31_1 78(10) . . . . ?
C1_5 B1_3 B2_4 C31_1 -54(11) . . . . ?
B1_4 B1_3 B2_4 C31_1 -93(10) . . . . ?
B2_3 B1_3 B2_4 C31_1 -91(10) . . . . ?
Se1_3 B1_3 B2_4 C31_1 -167(11) . . . . ?
Se1_4 B1_3 B2_4 C31_1 -160(11) . . . . ?
C51_4 B1_3 B2_4 Se1_3 -126(2) . . . . ?
C21_3 B1_3 B2_4 Se1_3 -114.8(7) . . . . ?
C1_5 B1_3 B2_4 Se1_3 112.3(16) . . . . ?
B1_4 B1_3 B2_4 Se1_3 74.2(13) . . . . ?
B2_3 B1_3 B2_4 Se1_3 76(3) . . . . ?
Se1_4 B1_3 B2_4 Se1_3 7.1(4) . . . . ?
C51_4 B1_3 B2_4 C21_3 -10.8(19) . . . . ?
C1_5 B1_3 B2_4 C21_3 -132.9(19) . . . . ?
B1_4 B1_3 B2_4 C21_3 -170.9(12) . . . . ?
B2_3 B1_3 B2_4 C21_3 -169(3) . . . . ?
Se1_3 B1_3 B2_4 C21_3 114.8(7) . . . . ?
Se1_4 B1_3 B2_4 C21_3 122.0(9) . . . . ?
C51_4 B1_3 B2_4 Se1_4 -133(2) . . . . ?
C21_3 B1_3 B2_4 Se1_4 -122.0(9) . . . . ?
C1_5 B1_3 B2_4 Se1_4 105.2(17) . . . . ?
B1_4 B1_3 B2_4 Se1_4 67.1(13) . . . . ?
B2_3 B1_3 B2_4 Se1_4 69(3) . . . . ?
Se1_3 B1_3 B2_4 Se1_4 -7.1(4) . . . . ?
C51_3 B1_4 B2_4 B2_3 22(2) . . . . ?
C21_4 B1_4 B2_4 B2_3 8(3) . . . . ?
C1_6 B1_4 B2_4 B2_3 153(3) . . . . ?
B1_3 B1_4 B2_4 B2_3 178(3) . . . . ?
Se1_4 B1_4 B2_4 B2_3 -93(2) . . . . ?
Se1_3 B1_4 B2_4 B2_3 -100(2) . . . . ?
C51_3 B1_4 B2_4 B1_3 -156(2) . . . . ?
B2_3 B1_4 B2_4 B1_3 -178(3) . . . . ?
C21_4 B1_4 B2_4 B1_3 -170(3) . . . . ?
C1_6 B1_4 B2_4 B1_3 -24(2) . . . . ?
Se1_4 B1_4 B2_4 B1_3 88.7(14) . . . . ?
Se1_3 B1_4 B2_4 B1_3 82.3(13) . . . . ?
C51_3 B1_4 B2_4 C51_4 -138(3) . . . . ?
B2_3 B1_4 B2_4 C51_4 -160(4) . . . . ?
C21_4 B1_4 B2_4 C51_4 -152(3) . . . . ?
C1_6 B1_4 B2_4 C51_4 -6(4) . . . . ?
B1_3 B1_4 B2_4 C51_4 18(2) . . . . ?
Se1_4 B1_4 B2_4 C51_4 107(3) . . . . ?
Se1_3 B1_4 B2_4 C51_4 100(3) . . . . ?
C51_3 B1_4 B2_4 C31_2 7(3) . . . . ?
B2_3 B1_4 B2_4 C31_2 -15(2) . . . . ?
C21_4 B1_4 B2_4 C31_2 -6(4) . . . . ?
C1_6 B1_4 B2_4 C31_2 139(2) . . . . ?
B1_3 B1_4 B2_4 C31_2 163(3) . . . . ?
Se1_4 B1_4 B2_4 C31_2 -108(2) . . . . ?
Se1_3 B1_4 B2_4 C31_2 -114(2) . . . . ?
C51_3 B1_4 B2_4 C31_1 6(3) . . . . ?
B2_3 B1_4 B2_4 C31_1 -15.7(15) . . . . ?
C21_4 B1_4 B2_4 C31_1 -8(3) . . . . ?
C1_6 B1_4 B2_4 C31_1 137.7(19) . . . . ?
B1_3 B1_4 B2_4 C31_1 162(2) . . . . ?
Se1_4 B1_4 B2_4 C31_1 -109.1(18) . . . . ?
Se1_3 B1_4 B2_4 C31_1 -115.6(18) . . . . ?
C51_3 B1_4 B2_4 Se1_3 122(2) . . . . ?
B2_3 B1_4 B2_4 Se1_3 100(2) . . . . ?
C21_4 B1_4 B2_4 Se1_3 108(3) . . . . ?
C1_6 B1_4 B2_4 Se1_3 -107(2) . . . . ?
B1_3 B1_4 B2_4 Se1_3 -82.3(13) . . . . ?
Se1_4 B1_4 B2_4 Se1_3 6.5(5) . . . . ?
C51_3 B1_4 B2_4 C21_3 -147.7(19) . . . . ?
B2_3 B1_4 B2_4 C21_3 -169(3) . . . . ?
C21_4 B1_4 B2_4 C21_3 -161(2) . . . . ?
C1_6 B1_4 B2_4 C21_3 -16(3) . . . . ?
B1_3 B1_4 B2_4 C21_3 8.4(11) . . . . ?
Se1_4 B1_4 B2_4 C21_3 97(2) . . . . ?
Se1_3 B1_4 B2_4 C21_3 90.7(19) . . . . ?
C51_3 B1_4 B2_4 Se1_4 115(2) . . . . ?
B2_3 B1_4 B2_4 Se1_4 93(2) . . . . ?
C21_4 B1_4 B2_4 Se1_4 102(3) . . . . ?
C1_6 B1_4 B2_4 Se1_4 -113(2) . . . . ?
B1_3 B1_4 B2_4 Se1_4 -88.7(14) . . . . ?
Se1_3 B1_4 B2_4 Se1_4 -6.5(5) . . . . ?
N3_1 C31_2 B2_4 B2_3 103(5) . . . . ?
N3_2 C31_2 B2_4 B2_3 99(5) . . . . ?
C36_2 C31_2 B2_4 B2_3 -93(3) . . . . ?
C36_1 C31_2 B2_4 B2_3 -85(3) . . . . ?
N3_1 C31_2 B2_4 B1_3 -131(9) . . . . ?
N3_2 C31_2 B2_4 B1_3 -136(9) . . . . ?
C36_2 C31_2 B2_4 B1_3 32(12) . . . . ?
C36_1 C31_2 B2_4 B1_3 40(12) . . . . ?
B2_3 C31_2 B2_4 B1_3 125(11) . . . . ?
N3_1 C31_2 B2_4 C51_4 -99(5) . . . . ?
N3_2 C31_2 B2_4 C51_4 -103(5) . . . . ?
C36_2 C31_2 B2_4 C51_4 65(4) . . . . ?
C36_1 C31_2 B2_4 C51_4 73(4) . . . . ?
B2_3 C31_2 B2_4 C51_4 158(4) . . . . ?
N3_1 C31_2 B2_4 B1_4 114(4) . . . . ?
N3_2 C31_2 B2_4 B1_4 110(5) . . . . ?
C36_2 C31_2 B2_4 B1_4 -83(4) . . . . ?
C36_1 C31_2 B2_4 B1_4 -74(4) . . . . ?
B2_3 C31_2 B2_4 B1_4 10.8(16) . . . . ?
N3_1 C31_2 B2_4 C31_1 121(12) . . . . ?
N3_2 C31_2 B2_4 C31_1 117(12) . . . . ?
C36_2 C31_2 B2_4 C31_1 -75(8) . . . . ?
C36_1 C31_2 B2_4 C31_1 -67(8) . . . . ?
B2_3 C31_2 B2_4 C31_1 18(9) . . . . ?
N3_1 C31_2 B2_4 Se1_3 31(6) . . . . ?
N3_2 C31_2 B2_4 Se1_3 27(6) . . . . ?
C36_2 C31_2 B2_4 Se1_3 -166(2) . . . . ?
C36_1 C31_2 B2_4 Se1_3 -157(2) . . . . ?
B2_3 C31_2 B2_4 Se1_3 -72(2) . . . . ?
N3_1 C31_2 B2_4 C21_3 -90(4) . . . . ?
N3_2 C31_2 B2_4 C21_3 -94(5) . . . . ?
C36_2 C31_2 B2_4 C21_3 74(4) . . . . ?
C36_1 C31_2 B2_4 C21_3 82(3) . . . . ?
B2_3 C31_2 B2_4 C21_3 167(3) . . . . ?
N3_1 C31_2 B2_4 Se1_4 39(5) . . . . ?
N3_2 C31_2 B2_4 Se1_4 35(6) . . . . ?
C36_2 C31_2 B2_4 Se1_4 -157(3) . . . . ?
C36_1 C31_2 B2_4 Se1_4 -149(2) . . . . ?
B2_3 C31_2 B2_4 Se1_4 -64(2) . . . . ?
N3_1 C31_1 B2_4 B2_3 117.8(17) . . . . ?
N3_2 C31_1 B2_4 B2_3 113(3) . . . . ?
C36_2 C31_1 B2_4 B2_3 -112(2) . . . . ?
C36_1 C31_1 B2_4 B2_3 -100.9(18) . . . . ?
N3_1 C31_1 B2_4 B1_3 -144(9) . . . . ?
N3_2 C31_1 B2_4 B1_3 -148(10) . . . . ?
C36_2 C31_1 B2_4 B1_3 -13(11) . . . . ?
C36_1 C31_1 B2_4 B1_3 -2(11) . . . . ?
B2_3 C31_1 B2_4 B1_3 99(10) . . . . ?
N3_1 C31_1 B2_4 C51_4 -86(3) . . . . ?
N3_2 C31_1 B2_4 C51_4 -90(3) . . . . ?
C36_2 C31_1 B2_4 C51_4 44(3) . . . . ?
C36_1 C31_1 B2_4 C51_4 55(3) . . . . ?
B2_3 C31_1 B2_4 C51_4 156(4) . . . . ?
N3_1 C31_1 B2_4 B1_4 130.0(16) . . . . ?
N3_2 C31_1 B2_4 B1_4 126(3) . . . . ?
C36_2 C31_1 B2_4 B1_4 -100(2) . . . . ?
C36_1 C31_1 B2_4 B1_4 -89(2) . . . . ?
B2_3 C31_1 B2_4 B1_4 12.2(12) . . . . ?
N3_1 C31_1 B2_4 C31_2 -43(9) . . . . ?
N3_2 C31_1 B2_4 C31_2 -48(9) . . . . ?
C36_2 C31_1 B2_4 C31_2 87(9) . . . . ?
C36_1 C31_1 B2_4 C31_2 98(9) . . . . ?
B2_3 C31_1 B2_4 C31_2 -161(9) . . . . ?
N3_1 C31_1 B2_4 Se1_3 51(2) . . . . ?
N3_2 C31_1 B2_4 Se1_3 47(3) . . . . ?
C36_2 C31_1 B2_4 Se1_3 -178.5(16) . . . . ?
C36_1 C31_1 B2_4 Se1_3 -167.3(12) . . . . ?
B2_3 C31_1 B2_4 Se1_3 -66(2) . . . . ?
N3_1 C31_1 B2_4 C21_3 -76.6(19) . . . . ?
N3_2 C31_1 B2_4 C21_3 -81(3) . . . . ?
C36_2 C31_1 B2_4 C21_3 54(3) . . . . ?
C36_1 C31_1 B2_4 C21_3 65(2) . . . . ?
B2_3 C31_1 B2_4 C21_3 166(3) . . . . ?
N3_1 C31_1 B2_4 Se1_4 59(2) . . . . ?
N3_2 C31_1 B2_4 Se1_4 54(3) . . . . ?
C36_2 C31_1 B2_4 Se1_4 -171.1(15) . . . . ?
C36_1 C31_1 B2_4 Se1_4 -159.9(11) . . . . ?
B2_3 C31_1 B2_4 Se1_4 -59.1(18) . . . . ?
N2_3 C21_3 C51_4 N4_4 53(5) . . . . ?
B1_3 C21_3 C51_4 N4_4 -131(4) . . . . ?
B2_4 C21_3 C51_4 N4_4 164(8) . . . . ?
N4_4 C21_3 C51_4 B1_3 131(4) . . . . ?
N2_3 C21_3 C51_4 B1_3 -175.7(8) . . . . ?
B2_4 C21_3 C51_4 B1_3 -65(9) . . . . ?
N4_4 C21_3 C51_4 B2_4 -164(8) . . . . ?
N2_3 C21_3 C51_4 B2_4 -111(9) . . . . ?
B1_3 C21_3 C51_4 B2_4 65(9) . . . . ?
N4_4 C21_3 C51_4 N2_3 -53(5) . . . . ?
B1_3 C21_3 C51_4 N2_3 175.7(8) . . . . ?
B2_4 C21_3 C51_4 N2_3 111(9) . . . . ?
B2_4 B1_3 C51_4 C21_3 142(6) . . . . ?
C1_5 B1_3 C51_4 C21_3 -77(6) . . . . ?
B1_4 B1_3 C51_4 C21_3 172(4) . . . . ?
B2_3 B1_3 C51_4 C21_3 152(5) . . . . ?
Se1_3 B1_3 C51_4 C21_3 85(6) . . . . ?
Se1_4 B1_3 C51_4 C21_3 91(6) . . . . ?
B2_4 B1_3 C51_4 N4_4 180(6) . . . . ?
C21_3 B1_3 C51_4 N4_4 38(4) . . . . ?
C1_5 B1_3 C51_4 N4_4 -40(6) . . . . ?
B1_4 B1_3 C51_4 N4_4 -151(4) . . . . ?
B2_3 B1_3 C51_4 N4_4 -171(5) . . . . ?
Se1_3 B1_3 C51_4 N4_4 123(5) . . . . ?
Se1_4 B1_3 C51_4 N4_4 129(5) . . . . ?
C21_3 B1_3 C51_4 B2_4 -142(6) . . . . ?
C1_5 B1_3 C51_4 B2_4 140.6(18) . . . . ?
B1_4 B1_3 C51_4 B2_4 29(3) . . . . ?
B2_3 B1_3 C51_4 B2_4 9.5(17) . . . . ?
Se1_3 B1_3 C51_4 B2_4 -57.0(19) . . . . ?
Se1_4 B1_3 C51_4 B2_4 -51(2) . . . . ?
B2_4 B1_3 C51_4 N2_3 138(6) . . . . ?
C21_3 B1_3 C51_4 N2_3 -3.9(8) . . . . ?
C1_5 B1_3 C51_4 N2_3 -81(6) . . . . ?
B1_4 B1_3 C51_4 N2_3 168(4) . . . . ?
B2_3 B1_3 C51_4 N2_3 148(5) . . . . ?
Se1_3 B1_3 C51_4 N2_3 81(6) . . . . ?
Se1_4 B1_3 C51_4 N2_3 87(6) . . . . ?
B2_3 B2_4 C51_4 C21_3 -149(10) . . . . ?
B1_3 B2_4 C51_4 C21_3 -87(10) . . . . ?
B1_4 B2_4 C51_4 C21_3 -108(10) . . . . ?
C31_2 B2_4 C51_4 C21_3 105(10) . . . . ?
C31_1 B2_4 C51_4 C21_3 111(10) . . . . ?
Se1_3 B2_4 C51_4 C21_3 -31(11) . . . . ?
Se1_4 B2_4 C51_4 C21_3 -33(11) . . . . ?
B2_3 B2_4 C51_4 B1_3 -62(9) . . . . ?
B1_4 B2_4 C51_4 B1_3 -22(2) . . . . ?
C31_2 B2_4 C51_4 B1_3 -168(3) . . . . ?
C31_1 B2_4 C51_4 B1_3 -162(3) . . . . ?
Se1_3 B2_4 C51_4 B1_3 56.2(18) . . . . ?
C21_3 B2_4 C51_4 B1_3 87(10) . . . . ?
Se1_4 B2_4 C51_4 B1_3 53(2) . . . . ?
B2_3 B2_4 C51_4 N2_3 157(7) . . . . ?
B1_3 B2_4 C51_4 N2_3 -141(6) . . . . ?
B1_4 B2_4 C51_4 N2_3 -162(4) . . . . ?
C31_2 B2_4 C51_4 N2_3 51(6) . . . . ?
C31_1 B2_4 C51_4 N2_3 57(6) . . . . ?
Se1_3 B2_4 C51_4 N2_3 -85(5) . . . . ?
C21_3 B2_4 C51_4 N2_3 -54(8) . . . . ?
Se1_4 B2_4 C51_4 N2_3 -87(5) . . . . ?
N4_4 N2_3 C51_4 C21_3 76(7) . . . . ?
C21_3 N2_3 C51_4 N4_4 -76(7) . . . . ?
N4_4 N2_3 C51_4 B1_3 84(7) . . . . ?
C21_3 N2_3 C51_4 B1_3 7.1(15) . . . . ?
N4_4 N2_3 C51_4 B2_4 -168(7) . . . . ?
C21_3 N2_3 C51_4 B2_4 116(9) . . . . ?
C51_4 C21_3 N4_4 N2_3 129(5) . . . . ?
B1_3 C21_3 N4_4 N2_3 -179.8(7) . . . . ?
B2_4 C21_3 N4_4 N2_3 118(4) . . . . ?
N2_3 C21_3 N4_4 C51_4 -129(5) . . . . ?
B1_3 C21_3 N4_4 C51_4 51(5) . . . . ?
B2_4 C21_3 N4_4 C51_4 -11(5) . . . . ?
C51_4 N2_3 N4_4 C21_3 -21(2) . . . . ?
C21_3 N2_3 N4_4 C51_4 21(2) . . . . ?
B1_3 C51_4 N4_4 C21_3 -73(6) . . . . ?
N2_3 C51_4 N4_4 C21_3 57(6) . . . . ?
C21_3 C51_4 N4_4 N2_3 -57(6) . . . . ?
B1_3 C51_4 N4_4 N2_3 -130(5) . . . . ?

_refine_diff_density_max         0.453
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.067


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_OrthoP_a
_database_code_depnum_ccdc_archive 'CCDC 1582412'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-01-04 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_RINTA01_I                   
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The data is only used as proof of connectivity.

Multiple attempts to grow larger single crystals of better quality failed
but repeated data collections on twinned crystals confirmed the same structural motif.

The data was integrated as a twin with 3 domains but solved and refined using domain 1 only (ca. 65% of reflexions). Including the other 2 twin domains
did not improve Rint or R1 as reflexions were too weak beyond 1 Angstrom due to 
the extreme thinness of the needle-shaped crystals.
;
_vrf_PLAT020_I                   
;
PROBLEM: The value of Rint is greater than 0.12 ......... 0.949 Report
RESPONSE: see above
;
_vrf_PLAT026_I                   
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 23 %
RESPONSE: see above
;
_vrf_PLAT082_I                   
;
PROBLEM: High R1 Value .................................. 0.22 Report
RESPONSE: see above
;
_vrf_PLAT084_I                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.54 Report
RESPONSE: see above
;
_vrf_PLAT411_I                   
;
PROBLEM: Short Inter H...H Contact H62B_1 .. H60B_3 . 1.64 Ang.
RESPONSE: see above
;
_vrf_PLAT413_I                   
;
PROBLEM: Short Inter XH3 .. XHn H38B_4 .. H63B_3 .. 1.81 Ang.
RESPONSE: see above
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H62 B2 N4 S4, 3 (C4 H8 O)'
_chemical_formula_sum            'C54 H86 B2 N4 O3 S4'
_chemical_formula_weight         989.12

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.39(3)
_cell_length_b                   17.61(3)
_cell_length_c                   38.28(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11049(34)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    241
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      14.64

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             4288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.023
_exptl_absorpt_coefficient_mu    0.217
_shelx_estimated_absorpt_T_min   0.934
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_process_details   'twinabs 2014/4 (Bruker 2014)'
_exptl_absorpt_special_details   
;The crystal was immersed in a film of perfluoropolyether oil, 
mounted on a a glass fiber and transferred to stream of cold nitrogen.
;

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'rotating-anode X-ray tube or sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52737
_diffrn_reflns_av_unetI/netI     0.8518
_diffrn_reflns_av_R_equivalents  0.9489
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.636
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_full        24.713
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9390
_reflns_number_gt                2177
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014) '
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;the data was integrated as a twin with 3 domains but solved and refined using 
domain 1 only (ca. 65% of reflexions). Including the other 2 twin domains
did not improve Rint or R1 as reflexions were too weak beyond 1 Angstrom due to 
the extreme thinness of the needle-shaped crystals. 
The asymmetric unit contains one molecule of [(cAAC)B(CN)S2]2 and 3 molecules of THF.
All ADPs were restrained to be similar using SIMU on each of the residues
to avoid NPD atoms. The 3 THF molecules were modelled using SAME.
While Rint, R1 and wR2 are far too high to be of publishable quality, the data
provided conclusive proof of connectivity. 
Multiple attempts to grow larger single crystals of better quality failed
but repeated data collections on twinned crystals confirmed the same structural motif.,Twin,solved as a 3-fold twin but refined using only the 1st domain.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0135(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9390
_refine_ls_number_parameters     621
_refine_ls_number_restraints     444
_refine_ls_R_factor_all          0.4879
_refine_ls_R_factor_gt           0.2150
_refine_ls_wR_factor_ref         0.5370
_refine_ls_wR_factor_gt          0.4095
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
B1_4 B 0.6179(15) 0.6857(13) 0.4536(7) 0.0315(17) Uani 1 1 d . U . . .
B2_4 B 0.6707(15) 0.5833(14) 0.3735(6) 0.0328(17) Uani 1 1 d . U . . .
S1_4 S 0.5634(3) 0.7033(3) 0.40778(15) 0.0318(14) Uani 1 1 d . U . . .
S2_4 S 0.5568(4) 0.5987(3) 0.38497(14) 0.0336(15) Uani 1 1 d . U . . .
S3_4 S 0.7391(3) 0.5844(3) 0.41497(15) 0.0322(14) Uani 1 1 d . U . . .
S4_4 S 0.6600(3) 0.5853(3) 0.45647(15) 0.0340(15) Uani 1 1 d . U . . .
N1_4 N 0.5316(10) 0.7668(9) 0.4969(4) 0.029(2) Uani 1 1 d . U . . .
N2_4 N 0.7525(11) 0.7788(9) 0.4511(4) 0.032(4) Uani 1 1 d . U . . .
N3_4 N 0.7316(10) 0.4853(9) 0.3287(4) 0.034(2) Uani 1 1 d . U . . .
N4_4 N 0.7148(10) 0.7089(9) 0.3351(4) 0.034(4) Uani 1 1 d . U . . .
C1_4 C 0.5459(12) 0.7042(12) 0.4803(5) 0.0302(19) Uani 1 1 d . U . . .
C2_4 C 0.4491(12) 0.7728(11) 0.5158(5) 0.030(2) Uani 1 1 d . U . . .
C3_4 C 0.4032(12) 0.8431(11) 0.5036(5) 0.031(4) Uani 1 1 d . U . . .
H3A_4 H 0.3495 0.8448 0.5149 0.047 Uiso 1 1 calc R U . . .
H3B_4 H 0.3963 0.8412 0.4782 0.047 Uiso 1 1 calc R U . . .
H3C_4 H 0.4342 0.8887 0.5100 0.047 Uiso 1 1 calc R U . . .
C4_4 C 0.4592(12) 0.7786(11) 0.5554(5) 0.028(4) Uani 1 1 d . U . . .
H4A_4 H 0.4090 0.7989 0.5657 0.042 Uiso 1 1 calc R U . . .
H4B_4 H 0.5049 0.8124 0.5608 0.042 Uiso 1 1 calc R U . . .
H4C_4 H 0.4701 0.7280 0.5650 0.042 Uiso 1 1 calc R U . . .
C5_4 C 0.4072(12) 0.7036(11) 0.5012(5) 0.030(2) Uani 1 1 d . U . . .
H5A_4 H 0.3712 0.7179 0.4815 0.036 Uiso 1 1 calc R U . . .
H5B_4 H 0.3736 0.6788 0.5195 0.036 Uiso 1 1 calc R U . . .
C6_4 C 0.4765(12) 0.6482(11) 0.4884(6) 0.031(2) Uani 1 1 d . U . . .
C7_4 C 0.5099(13) 0.5952(12) 0.5179(5) 0.037(4) Uani 1 1 d . U . . .
H7A_4 H 0.4645 0.5674 0.5286 0.055 Uiso 1 1 calc R U . . .
H7B_4 H 0.5373 0.6259 0.5358 0.055 Uiso 1 1 calc R U . . .
H7C_4 H 0.5488 0.5590 0.5079 0.055 Uiso 1 1 calc R U . . .
C8_4 C 0.4417(12) 0.5968(11) 0.4592(5) 0.032(4) Uani 1 1 d . U . . .
H8A_4 H 0.3949 0.5683 0.4682 0.048 Uiso 1 1 calc R U . . .
H8B_4 H 0.4840 0.5612 0.4514 0.048 Uiso 1 1 calc R U . . .
H8C_4 H 0.4244 0.6283 0.4394 0.048 Uiso 1 1 calc R U . . .
C9_4 C 0.5922(12) 0.8292(11) 0.5000(5) 0.030(2) Uani 1 1 d . U . . .
C10_4 C 0.6468(13) 0.8239(11) 0.5294(5) 0.031(2) Uani 1 1 d . U . . .
C11_4 C 0.6545(13) 0.7564(11) 0.5534(5) 0.032(3) Uani 1 1 d . U . . .
H11_4 H 0.6054 0.7241 0.5491 0.038 Uiso 1 1 calc R U . . .
C12_4 C 0.7273(12) 0.7066(12) 0.5472(5) 0.035(4) Uani 1 1 d . U . . .
H12A_4 H 0.7158 0.6553 0.5557 0.053 Uiso 1 1 calc R U . . .
H12B_4 H 0.7746 0.7273 0.5597 0.053 Uiso 1 1 calc R U . . .
H12C_4 H 0.7392 0.7048 0.5221 0.053 Uiso 1 1 calc R U . . .
C13_4 C 0.6515(13) 0.7793(12) 0.5928(5) 0.038(4) Uani 1 1 d . U . . .
H13A_4 H 0.6654 0.7352 0.6072 0.058 Uiso 1 1 calc R U . . .
H13B_4 H 0.5964 0.7968 0.5987 0.058 Uiso 1 1 calc R U . . .
H13C_4 H 0.6907 0.8202 0.5971 0.058 Uiso 1 1 calc R U . . .
C14_4 C 0.7026(13) 0.8813(11) 0.5331(5) 0.030(2) Uani 1 1 d . U . . .
H14_4 H 0.7399 0.8792 0.5521 0.036 Uiso 1 1 calc R U . . .
C15_4 C 0.7070(12) 0.9425(12) 0.5102(5) 0.031(3) Uani 1 1 d . U . . .
H15_4 H 0.7474 0.9806 0.5133 0.037 Uiso 1 1 calc R U . . .
C16_4 C 0.6514(12) 0.9478(11) 0.4825(5) 0.031(2) Uani 1 1 d . U . . .
H16_4 H 0.6537 0.9899 0.4670 0.037 Uiso 1 1 calc R U . . .
C17_4 C 0.5916(12) 0.8902(11) 0.4774(5) 0.030(2) Uani 1 1 d . U . . .
C18_4 C 0.5441(12) 0.8953(11) 0.4461(5) 0.031(3) Uani 1 1 d . U . . .
H18_4 H 0.5066 0.8505 0.4457 0.037 Uiso 1 1 calc R U . . .
C19_4 C 0.4895(12) 0.9685(11) 0.4443(5) 0.029(4) Uani 1 1 d . U . . .
H19A_4 H 0.4592 0.9690 0.4223 0.043 Uiso 1 1 calc R U . . .
H19B_4 H 0.5242 1.0137 0.4457 0.043 Uiso 1 1 calc R U . . .
H19C_4 H 0.4510 0.9684 0.4639 0.043 Uiso 1 1 calc R U . . .
C20_4 C 0.5921(12) 0.8945(11) 0.4118(5) 0.035(4) Uani 1 1 d . U . . .
H20A_4 H 0.5552 0.8828 0.3924 0.053 Uiso 1 1 calc R U . . .
H20B_4 H 0.6350 0.8558 0.4131 0.053 Uiso 1 1 calc R U . . .
H20C_4 H 0.6170 0.9444 0.4080 0.053 Uiso 1 1 calc R U . . .
C21_4 C 0.6937(13) 0.7440(11) 0.4525(6) 0.031(3) Uani 1 1 d . U . . .
C31_4 C 0.6853(13) 0.5025(11) 0.3555(6) 0.032(2) Uani 1 1 d . U . . .
C32_4 C 0.7447(13) 0.4005(11) 0.3223(5) 0.033(2) Uani 1 1 d . U . . .
C33_4 C 0.7078(13) 0.3741(11) 0.2884(5) 0.032(4) Uani 1 1 d . U . . .
H33A_4 H 0.7178 0.3196 0.2855 0.047 Uiso 1 1 calc R U . . .
H33B_4 H 0.7328 0.4018 0.2689 0.047 Uiso 1 1 calc R U . . .
H33C_4 H 0.6489 0.3837 0.2886 0.047 Uiso 1 1 calc R U . . .
C34_4 C 0.8359(12) 0.3825(10) 0.3191(5) 0.029(4) Uani 1 1 d . U . . .
H34A_4 H 0.8451 0.3286 0.3242 0.044 Uiso 1 1 calc R U . . .
H34B_4 H 0.8666 0.4137 0.3357 0.044 Uiso 1 1 calc R U . . .
H34C_4 H 0.8543 0.3936 0.2952 0.044 Uiso 1 1 calc R U . . .
C35_4 C 0.7100(13) 0.3633(11) 0.3541(5) 0.033(2) Uani 1 1 d . U . . .
H35A_4 H 0.7535 0.3511 0.3711 0.039 Uiso 1 1 calc R U . . .
H35B_4 H 0.6806 0.3161 0.3479 0.039 Uiso 1 1 calc R U . . .
C36_4 C 0.6491(13) 0.4254(11) 0.3694(5) 0.031(2) Uani 1 1 d . U . . .
C37_4 C 0.6403(12) 0.4193(11) 0.4068(5) 0.032(4) Uani 1 1 d . U . . .
H37A_4 H 0.6221 0.3680 0.4129 0.048 Uiso 1 1 calc R U . . .
H37B_4 H 0.6000 0.4564 0.4149 0.048 Uiso 1 1 calc R U . . .
H37C_4 H 0.6930 0.4295 0.4180 0.048 Uiso 1 1 calc R U . . .
C38_4 C 0.5630(11) 0.4176(10) 0.3517(5) 0.027(4) Uani 1 1 d . U . . .
H38A_4 H 0.5353 0.3725 0.3608 0.041 Uiso 1 1 calc R U . . .
H38B_4 H 0.5698 0.4127 0.3263 0.041 Uiso 1 1 calc R U . . .
H38C_4 H 0.5303 0.4628 0.3568 0.041 Uiso 1 1 calc R U . . .
C39_4 C 0.7663(14) 0.5414(12) 0.3059(6) 0.037(2) Uani 1 1 d . U . . .
C40_4 C 0.8447(14) 0.5702(12) 0.3124(6) 0.039(2) Uani 1 1 d . U . . .
C41_4 C 0.8931(14) 0.5549(12) 0.3442(6) 0.039(3) Uani 1 1 d . U . . .
H41_4 H 0.8628 0.5191 0.3598 0.047 Uiso 1 1 calc R U . . .
C42_4 C 0.9080(14) 0.6332(12) 0.3638(6) 0.044(4) Uani 1 1 d . U . . .
H42A_4 H 0.9146 0.6239 0.3888 0.065 Uiso 1 1 calc R U . . .
H42B_4 H 0.8611 0.6667 0.3600 0.065 Uiso 1 1 calc R U . . .
H42C_4 H 0.9574 0.6573 0.3545 0.065 Uiso 1 1 calc R U . . .
C43_4 C 0.9756(13) 0.5240(12) 0.3363(6) 0.041(4) Uani 1 1 d . U . . .
H43A_4 H 1.0108 0.5298 0.3569 0.061 Uiso 1 1 calc R U . . .
H43B_4 H 0.9993 0.5519 0.3166 0.061 Uiso 1 1 calc R U . . .
H43C_4 H 0.9712 0.4701 0.3303 0.061 Uiso 1 1 calc R U . . .
C44_4 C 0.8774(15) 0.6216(12) 0.2871(6) 0.040(3) Uani 1 1 d . U . . .
H44_4 H 0.9305 0.6424 0.2898 0.048 Uiso 1 1 calc R U . . .
C45_4 C 0.8288(14) 0.6405(12) 0.2582(6) 0.041(3) Uani 1 1 d . U . . .
H45_4 H 0.8522 0.6714 0.2405 0.049 Uiso 1 1 calc R U . . .
C46_4 C 0.6166(14) 0.5130(12) 0.2355(5) 0.047(4) Uani 1 1 d . U . . .
H46A_4 H 0.5585 0.5029 0.2317 0.071 Uiso 1 1 calc R U . . .
H46B_4 H 0.6478 0.4663 0.2318 0.071 Uiso 1 1 calc R U . . .
H46C_4 H 0.6351 0.5519 0.2190 0.071 Uiso 1 1 calc R U . . .
C47_4 C 0.7202(14) 0.5628(12) 0.2777(6) 0.040(2) Uani 1 1 d . U . . .
C48_4 C 0.6294(14) 0.5404(12) 0.2718(6) 0.042(3) Uani 1 1 d . U . . .
H48_4 H 0.6138 0.4994 0.2886 0.050 Uiso 1 1 calc R U . . .
C49_4 C 0.7558(14) 0.6191(12) 0.2543(6) 0.041(3) Uani 1 1 d . U . . .
H49_4 H 0.7239 0.6398 0.2359 0.050 Uiso 1 1 calc R U . . .
C50_4 C 0.5753(13) 0.6111(12) 0.2783(6) 0.044(4) Uani 1 1 d . U . . .
H50A_4 H 0.5851 0.6304 0.3019 0.066 Uiso 1 1 calc R U . . .
H50B_4 H 0.5177 0.5971 0.2758 0.066 Uiso 1 1 calc R U . . .
H50C_4 H 0.5888 0.6506 0.2612 0.066 Uiso 1 1 calc R U . . .
C51_4 C 0.6944(13) 0.6529(12) 0.3495(6) 0.034(3) Uani 1 1 d . U . . .
O1_1 O 0.3290(14) 0.5485(13) 0.3725(7) 0.144(7) Uani 1 1 d D U . A 1
C60_1 C 0.2493(19) 0.5380(18) 0.3564(10) 0.144(7) Uani 1 1 d D U . A 1
H60A_1 H 0.2554 0.5397 0.3307 0.172 Uiso 1 1 calc R U . A 1
H60B_1 H 0.2130 0.5803 0.3634 0.172 Uiso 1 1 calc R U . A 1
C61_1 C 0.2115(18) 0.4658(19) 0.3663(10) 0.144(7) Uani 1 1 d D U . A 1
H61A_1 H 0.1700 0.4726 0.3849 0.172 Uiso 1 1 calc R U . A 1
H61B_1 H 0.1865 0.4399 0.3460 0.172 Uiso 1 1 calc R U . A 1
C62_1 C 0.283(2) 0.4253(16) 0.3790(10) 0.143(7) Uani 1 1 d D U . A 1
H62A_1 H 0.2660 0.3866 0.3964 0.172 Uiso 1 1 calc R U . A 1
H62B_1 H 0.3106 0.3994 0.3595 0.172 Uiso 1 1 calc R U . A 1
C63_1 C 0.334(2) 0.4773(18) 0.3941(9) 0.143(7) Uani 1 1 d D U . A 1
H63A_1 H 0.3901 0.4577 0.3946 0.172 Uiso 1 1 calc R U . A 1
H63B_1 H 0.3162 0.4878 0.4184 0.172 Uiso 1 1 calc R U . A 1
O1_2 O 0.3318(13) 0.8013(15) 0.3027(6) 0.133(6) Uani 1 1 d D U . B 2
C60_2 C 0.3171(17) 0.751(2) 0.3316(8) 0.134(6) Uani 1 1 d D U . B 2
H60A_2 H 0.3104 0.6981 0.3228 0.161 Uiso 1 1 calc R U . B 2
H60B_2 H 0.2659 0.7653 0.3436 0.161 Uiso 1 1 calc R U . B 2
C61_2 C 0.3849(19) 0.753(2) 0.3565(7) 0.135(6) Uani 1 1 d D U . B 2
H61A_2 H 0.3746 0.7899 0.3755 0.161 Uiso 1 1 calc R U . B 2
H61B_2 H 0.3958 0.7024 0.3667 0.161 Uiso 1 1 calc R U . B 2
C62_2 C 0.4505(17) 0.777(2) 0.3341(9) 0.135(6) Uani 1 1 d D U . B 2
H62A_2 H 0.4839 0.8157 0.3465 0.162 Uiso 1 1 calc R U . B 2
H62B_2 H 0.4860 0.7334 0.3286 0.162 Uiso 1 1 calc R U . B 2
C63_2 C 0.4219(17) 0.808(2) 0.3039(8) 0.134(6) Uani 1 1 d D U . B 2
H63A_2 H 0.4459 0.7804 0.2838 0.161 Uiso 1 1 calc R U . B 2
H63B_2 H 0.4380 0.8616 0.3024 0.161 Uiso 1 1 calc R U . B 2
O1_3 O 0.4004(15) 0.4285(11) 0.2796(6) 0.124(6) Uani 1 1 d D U . . .
C60_3 C 0.3559(19) 0.3667(16) 0.2963(9) 0.125(6) Uani 1 1 d D U . . .
H60A_3 H 0.2998 0.3661 0.2868 0.150 Uiso 1 1 calc R U . . .
H60B_3 H 0.3517 0.3782 0.3216 0.150 Uiso 1 1 calc R U . . .
C61_3 C 0.390(2) 0.2900(15) 0.2925(9) 0.126(6) Uani 1 1 d D U . . .
H61A_3 H 0.3940 0.2634 0.3152 0.151 Uiso 1 1 calc R U . . .
H61B_3 H 0.3587 0.2588 0.2759 0.151 Uiso 1 1 calc R U . . .
C62_3 C 0.4686(19) 0.3083(15) 0.2792(9) 0.126(6) Uani 1 1 d D U . . .
H62A_3 H 0.5104 0.2951 0.2968 0.151 Uiso 1 1 calc R U . . .
H62B_3 H 0.4791 0.2774 0.2581 0.151 Uiso 1 1 calc R U . . .
C63_3 C 0.4757(18) 0.3837(16) 0.2709(9) 0.125(6) Uani 1 1 d D U . . .
H63A_3 H 0.4870 0.3885 0.2456 0.150 Uiso 1 1 calc R U . . .
H63B_3 H 0.5227 0.4055 0.2837 0.150 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
B1_4 C1_4 1.60(3) . ?
B1_4 C21_4 1.61(3) . ?
B1_4 S4_4 1.90(2) . ?
B1_4 S1_4 1.99(3) . ?
B2_4 C51_4 1.58(3) . ?
B2_4 C31_4 1.60(3) . ?
B2_4 S2_4 1.94(3) . ?
B2_4 S3_4 1.94(3) . ?
S1_4 S2_4 2.040(8) . ?
S3_4 S4_4 2.050(8) . ?
N1_4 C1_4 1.29(2) . ?
N1_4 C9_4 1.49(2) . ?
N1_4 C2_4 1.54(2) . ?
N2_4 C21_4 1.14(2) . ?
N3_4 C31_4 1.31(2) . ?
N3_4 C39_4 1.43(2) . ?
N3_4 C32_4 1.53(2) . ?
N4_4 C51_4 1.18(2) . ?
C1_4 C6_4 1.54(3) . ?
C2_4 C5_4 1.51(3) . ?
C2_4 C3_4 1.52(3) . ?
C2_4 C4_4 1.53(3) . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
C5_4 C6_4 1.58(3) . ?
C5_4 H5A_4 0.9900 . ?
C5_4 H5B_4 0.9900 . ?
C6_4 C8_4 1.55(3) . ?
C6_4 C7_4 1.57(3) . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 C17_4 1.38(3) . ?
C9_4 C10_4 1.44(3) . ?
C10_4 C14_4 1.37(3) . ?
C10_4 C11_4 1.51(3) . ?
C11_4 C12_4 1.50(3) . ?
C11_4 C13_4 1.56(3) . ?
C11_4 H11_4 1.0000 . ?
C12_4 H12A_4 0.9800 . ?
C12_4 H12B_4 0.9800 . ?
C12_4 H12C_4 0.9800 . ?
C13_4 H13A_4 0.9800 . ?
C13_4 H13B_4 0.9800 . ?
C13_4 H13C_4 0.9800 . ?
C14_4 C15_4 1.39(3) . ?
C14_4 H14_4 0.9500 . ?
C15_4 C16_4 1.40(3) . ?
C15_4 H15_4 0.9500 . ?
C16_4 C17_4 1.42(3) . ?
C16_4 H16_4 0.9500 . ?
C17_4 C18_4 1.43(3) . ?
C18_4 C20_4 1.53(3) . ?
C18_4 C19_4 1.57(2) . ?
C18_4 H18_4 1.0000 . ?
C19_4 H19A_4 0.9800 . ?
C19_4 H19B_4 0.9800 . ?
C19_4 H19C_4 0.9800 . ?
C20_4 H20A_4 0.9800 . ?
C20_4 H20B_4 0.9800 . ?
C20_4 H20C_4 0.9800 . ?
C31_4 C36_4 1.57(3) . ?
C32_4 C35_4 1.49(3) . ?
C32_4 C33_4 1.50(3) . ?
C32_4 C34_4 1.53(3) . ?
C33_4 H33A_4 0.9800 . ?
C33_4 H33B_4 0.9800 . ?
C33_4 H33C_4 0.9800 . ?
C34_4 H34A_4 0.9800 . ?
C34_4 H34B_4 0.9800 . ?
C34_4 H34C_4 0.9800 . ?
C35_4 C36_4 1.59(3) . ?
C35_4 H35A_4 0.9900 . ?
C35_4 H35B_4 0.9900 . ?
C36_4 C37_4 1.44(3) . ?
C36_4 C38_4 1.57(3) . ?
C37_4 H37A_4 0.9800 . ?
C37_4 H37B_4 0.9800 . ?
C37_4 H37C_4 0.9800 . ?
C38_4 H38A_4 0.9800 . ?
C38_4 H38B_4 0.9800 . ?
C38_4 H38C_4 0.9800 . ?
C39_4 C47_4 1.37(3) . ?
C39_4 C40_4 1.40(3) . ?
C40_4 C44_4 1.43(3) . ?
C40_4 C41_4 1.48(3) . ?
C41_4 C43_4 1.49(3) . ?
C41_4 C42_4 1.59(3) . ?
C41_4 H41_4 1.0000 . ?
C42_4 H42A_4 0.9800 . ?
C42_4 H42B_4 0.9800 . ?
C42_4 H42C_4 0.9800 . ?
C43_4 H43A_4 0.9800 . ?
C43_4 H43B_4 0.9800 . ?
C43_4 H43C_4 0.9800 . ?
C44_4 C45_4 1.40(3) . ?
C44_4 H44_4 0.9500 . ?
C45_4 C49_4 1.26(3) . ?
C45_4 H45_4 0.9500 . ?
C46_4 C48_4 1.49(3) . ?
C46_4 H46A_4 0.9800 . ?
C46_4 H46B_4 0.9800 . ?
C46_4 H46C_4 0.9800 . ?
C47_4 C49_4 1.46(3) . ?
C47_4 C48_4 1.56(3) . ?
C48_4 C50_4 1.55(3) . ?
C48_4 H48_4 1.0000 . ?
C49_4 H49_4 0.9500 . ?
C50_4 H50A_4 0.9800 . ?
C50_4 H50B_4 0.9800 . ?
C50_4 H50C_4 0.9800 . ?
O1_1 C60_1 1.46(2) . ?
O1_1 C63_1 1.50(2) . ?
C60_1 C61_1 1.46(3) . ?
C60_1 H60A_1 0.9900 . ?
C60_1 H60B_1 0.9900 . ?
C61_1 C62_1 1.45(3) . ?
C61_1 H61A_1 0.9900 . ?
C61_1 H61B_1 0.9900 . ?
C62_1 C63_1 1.37(3) . ?
C62_1 H62A_1 0.9900 . ?
C62_1 H62B_1 0.9900 . ?
C63_1 H63A_1 0.9900 . ?
C63_1 H63B_1 0.9900 . ?
O1_2 C60_2 1.44(2) . ?
O1_2 C63_2 1.48(2) . ?
C60_2 C61_2 1.46(3) . ?
C60_2 H60A_2 0.9900 . ?
C60_2 H60B_2 0.9900 . ?
C61_2 C62_2 1.44(3) . ?
C61_2 H61A_2 0.9900 . ?
C61_2 H61B_2 0.9900 . ?
C62_2 C63_2 1.36(3) . ?
C62_2 H62A_2 0.9900 . ?
C62_2 H62B_2 0.9900 . ?
C63_2 H63A_2 0.9900 . ?
C63_2 H63B_2 0.9900 . ?
O1_3 C60_3 1.46(2) . ?
O1_3 C63_3 1.50(2) . ?
C60_3 C61_3 1.47(3) . ?
C60_3 H60A_3 0.9900 . ?
C60_3 H60B_3 0.9900 . ?
C61_3 C62_3 1.41(3) . ?
C61_3 H61A_3 0.9900 . ?
C61_3 H61B_3 0.9900 . ?
C62_3 C63_3 1.37(3) . ?
C62_3 H62A_3 0.9900 . ?
C62_3 H62B_3 0.9900 . ?
C63_3 H63A_3 0.9900 . ?
C63_3 H63B_3 0.9900 . ?

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
C1_4 B1_4 C21_4 117.2(18) . . ?
C1_4 B1_4 S4_4 114.8(16) . . ?
C21_4 B1_4 S4_4 108.3(15) . . ?
C1_4 B1_4 S1_4 101.6(15) . . ?
C21_4 B1_4 S1_4 103.0(15) . . ?
S4_4 B1_4 S1_4 111.0(12) . . ?
C51_4 B2_4 C31_4 113.7(19) . . ?
C51_4 B2_4 S2_4 105.1(15) . . ?
C31_4 B2_4 S2_4 111.4(16) . . ?
C51_4 B2_4 S3_4 109.1(16) . . ?
C31_4 B2_4 S3_4 105.9(15) . . ?
S2_4 B2_4 S3_4 111.7(12) . . ?
B1_4 S1_4 S2_4 105.1(7) . . ?
B2_4 S2_4 S1_4 99.9(8) . . ?
B2_4 S3_4 S4_4 105.6(8) . . ?
B1_4 S4_4 S3_4 101.1(8) . . ?
C1_4 N1_4 C9_4 123.3(17) . . ?
C1_4 N1_4 C2_4 116.7(17) . . ?
C9_4 N1_4 C2_4 119.9(15) . . ?
C31_4 N3_4 C39_4 123.0(17) . . ?
C31_4 N3_4 C32_4 115.6(16) . . ?
C39_4 N3_4 C32_4 121.4(17) . . ?
N1_4 C1_4 C6_4 108.3(17) . . ?
N1_4 C1_4 B1_4 128.4(19) . . ?
C6_4 C1_4 B1_4 123.1(17) . . ?
C5_4 C2_4 C3_4 108.6(17) . . ?
C5_4 C2_4 C4_4 118.1(18) . . ?
C3_4 C2_4 C4_4 107.7(16) . . ?
C5_4 C2_4 N1_4 99.8(15) . . ?
C3_4 C2_4 N1_4 110.2(16) . . ?
C4_4 C2_4 N1_4 112.2(16) . . ?
C2_4 C3_4 H3A_4 109.5 . . ?
C2_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
C2_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
C2_4 C4_4 H4A_4 109.5 . . ?
C2_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
C2_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
C2_4 C5_4 C6_4 106.7(16) . . ?
C2_4 C5_4 H5A_4 110.4 . . ?
C6_4 C5_4 H5A_4 110.4 . . ?
C2_4 C5_4 H5B_4 110.4 . . ?
C6_4 C5_4 H5B_4 110.4 . . ?
H5A_4 C5_4 H5B_4 108.6 . . ?
C1_4 C6_4 C8_4 120.1(18) . . ?
C1_4 C6_4 C7_4 105.6(16) . . ?
C8_4 C6_4 C7_4 107.5(16) . . ?
C1_4 C6_4 C5_4 101.5(15) . . ?
C8_4 C6_4 C5_4 108.8(16) . . ?
C7_4 C6_4 C5_4 113.3(17) . . ?
C6_4 C7_4 H7A_4 109.5 . . ?
C6_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C6_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C6_4 C8_4 H8A_4 109.5 . . ?
C6_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C6_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C17_4 C9_4 C10_4 123.0(19) . . ?
C17_4 C9_4 N1_4 121.5(19) . . ?
C10_4 C9_4 N1_4 115.4(18) . . ?
C14_4 C10_4 C9_4 117(2) . . ?
C14_4 C10_4 C11_4 117.4(19) . . ?
C9_4 C10_4 C11_4 125.5(18) . . ?
C12_4 C11_4 C10_4 115.5(18) . . ?
C12_4 C11_4 C13_4 109.2(17) . . ?
C10_4 C11_4 C13_4 112.6(16) . . ?
C12_4 C11_4 H11_4 106.3 . . ?
C10_4 C11_4 H11_4 106.3 . . ?
C13_4 C11_4 H11_4 106.3 . . ?
C11_4 C12_4 H12A_4 109.5 . . ?
C11_4 C12_4 H12B_4 109.5 . . ?
H12A_4 C12_4 H12B_4 109.5 . . ?
C11_4 C12_4 H12C_4 109.5 . . ?
H12A_4 C12_4 H12C_4 109.5 . . ?
H12B_4 C12_4 H12C_4 109.5 . . ?
C11_4 C13_4 H13A_4 109.5 . . ?
C11_4 C13_4 H13B_4 109.5 . . ?
H13A_4 C13_4 H13B_4 109.5 . . ?
C11_4 C13_4 H13C_4 109.5 . . ?
H13A_4 C13_4 H13C_4 109.5 . . ?
H13B_4 C13_4 H13C_4 109.5 . . ?
C10_4 C14_4 C15_4 123(2) . . ?
C10_4 C14_4 H14_4 118.7 . . ?
C15_4 C14_4 H14_4 118.7 . . ?
C14_4 C15_4 C16_4 120(2) . . ?
C14_4 C15_4 H15_4 120.1 . . ?
C16_4 C15_4 H15_4 120.1 . . ?
C15_4 C16_4 C17_4 120(2) . . ?
C15_4 C16_4 H16_4 119.9 . . ?
C17_4 C16_4 H16_4 119.9 . . ?
C9_4 C17_4 C16_4 118(2) . . ?
C9_4 C17_4 C18_4 125.3(19) . . ?
C16_4 C17_4 C18_4 116.2(19) . . ?
C17_4 C18_4 C20_4 116.0(17) . . ?
C17_4 C18_4 C19_4 113.4(16) . . ?
C20_4 C18_4 C19_4 105.3(16) . . ?
C17_4 C18_4 H18_4 107.2 . . ?
C20_4 C18_4 H18_4 107.2 . . ?
C19_4 C18_4 H18_4 107.2 . . ?
C18_4 C19_4 H19A_4 109.5 . . ?
C18_4 C19_4 H19B_4 109.5 . . ?
H19A_4 C19_4 H19B_4 109.5 . . ?
C18_4 C19_4 H19C_4 109.5 . . ?
H19A_4 C19_4 H19C_4 109.5 . . ?
H19B_4 C19_4 H19C_4 109.5 . . ?
C18_4 C20_4 H20A_4 109.5 . . ?
C18_4 C20_4 H20B_4 109.5 . . ?
H20A_4 C20_4 H20B_4 109.5 . . ?
C18_4 C20_4 H20C_4 109.5 . . ?
H20A_4 C20_4 H20C_4 109.5 . . ?
H20B_4 C20_4 H20C_4 109.5 . . ?
N2_4 C21_4 B1_4 173(2) . . ?
N3_4 C31_4 C36_4 106.4(17) . . ?
N3_4 C31_4 B2_4 129.0(19) . . ?
C36_4 C31_4 B2_4 124.5(18) . . ?
C35_4 C32_4 C33_4 114.5(18) . . ?
C35_4 C32_4 N3_4 104.2(16) . . ?
C33_4 C32_4 N3_4 112.5(16) . . ?
C35_4 C32_4 C34_4 110.2(17) . . ?
C33_4 C32_4 C34_4 105.0(16) . . ?
N3_4 C32_4 C34_4 110.5(16) . . ?
C32_4 C33_4 H33A_4 109.5 . . ?
C32_4 C33_4 H33B_4 109.5 . . ?
H33A_4 C33_4 H33B_4 109.5 . . ?
C32_4 C33_4 H33C_4 109.5 . . ?
H33A_4 C33_4 H33C_4 109.5 . . ?
H33B_4 C33_4 H33C_4 109.5 . . ?
C32_4 C34_4 H34A_4 109.5 . . ?
C32_4 C34_4 H34B_4 109.5 . . ?
H34A_4 C34_4 H34B_4 109.5 . . ?
C32_4 C34_4 H34C_4 109.5 . . ?
H34A_4 C34_4 H34C_4 109.5 . . ?
H34B_4 C34_4 H34C_4 109.5 . . ?
C32_4 C35_4 C36_4 103.7(16) . . ?
C32_4 C35_4 H35A_4 111.0 . . ?
C36_4 C35_4 H35A_4 111.0 . . ?
C32_4 C35_4 H35B_4 111.0 . . ?
C36_4 C35_4 H35B_4 111.0 . . ?
H35A_4 C35_4 H35B_4 109.0 . . ?
C37_4 C36_4 C38_4 109.5(18) . . ?
C37_4 C36_4 C31_4 115.8(17) . . ?
C38_4 C36_4 C31_4 105.5(16) . . ?
C37_4 C36_4 C35_4 112.1(17) . . ?
C38_4 C36_4 C35_4 110.1(16) . . ?
C31_4 C36_4 C35_4 103.4(16) . . ?
C36_4 C37_4 H37A_4 109.5 . . ?
C36_4 C37_4 H37B_4 109.5 . . ?
H37A_4 C37_4 H37B_4 109.5 . . ?
C36_4 C37_4 H37C_4 109.5 . . ?
H37A_4 C37_4 H37C_4 109.5 . . ?
H37B_4 C37_4 H37C_4 109.5 . . ?
C36_4 C38_4 H38A_4 109.5 . . ?
C36_4 C38_4 H38B_4 109.5 . . ?
H38A_4 C38_4 H38B_4 109.5 . . ?
C36_4 C38_4 H38C_4 109.5 . . ?
H38A_4 C38_4 H38C_4 109.5 . . ?
H38B_4 C38_4 H38C_4 109.5 . . ?
C47_4 C39_4 C40_4 123(2) . . ?
C47_4 C39_4 N3_4 117(2) . . ?
C40_4 C39_4 N3_4 120(2) . . ?
C39_4 C40_4 C44_4 117(2) . . ?
C39_4 C40_4 C41_4 125(2) . . ?
C44_4 C40_4 C41_4 118(2) . . ?
C40_4 C41_4 C43_4 112.7(19) . . ?
C40_4 C41_4 C42_4 108.2(17) . . ?
C43_4 C41_4 C42_4 105.8(18) . . ?
C40_4 C41_4 H41_4 110.0 . . ?
C43_4 C41_4 H41_4 110.0 . . ?
C42_4 C41_4 H41_4 110.0 . . ?
C41_4 C42_4 H42A_4 109.5 . . ?
C41_4 C42_4 H42B_4 109.5 . . ?
H42A_4 C42_4 H42B_4 109.5 . . ?
C41_4 C42_4 H42C_4 109.5 . . ?
H42A_4 C42_4 H42C_4 109.5 . . ?
H42B_4 C42_4 H42C_4 109.5 . . ?
C41_4 C43_4 H43A_4 109.5 . . ?
C41_4 C43_4 H43B_4 109.5 . . ?
H43A_4 C43_4 H43B_4 109.5 . . ?
C41_4 C43_4 H43C_4 109.5 . . ?
H43A_4 C43_4 H43C_4 109.5 . . ?
H43B_4 C43_4 H43C_4 109.5 . . ?
C45_4 C44_4 C40_4 118(2) . . ?
C45_4 C44_4 H44_4 121.0 . . ?
C40_4 C44_4 H44_4 121.0 . . ?
C49_4 C45_4 C44_4 124(2) . . ?
C49_4 C45_4 H45_4 117.9 . . ?
C44_4 C45_4 H45_4 117.9 . . ?
C48_4 C46_4 H46A_4 109.5 . . ?
C48_4 C46_4 H46B_4 109.5 . . ?
H46A_4 C46_4 H46B_4 109.5 . . ?
C48_4 C46_4 H46C_4 109.5 . . ?
H46A_4 C46_4 H46C_4 109.5 . . ?
H46B_4 C46_4 H46C_4 109.5 . . ?
C39_4 C47_4 C49_4 117(2) . . ?
C39_4 C47_4 C48_4 125(2) . . ?
C49_4 C47_4 C48_4 118(2) . . ?
C46_4 C48_4 C50_4 109.3(19) . . ?
C46_4 C48_4 C47_4 110.7(19) . . ?
C50_4 C48_4 C47_4 108.7(17) . . ?
C46_4 C48_4 H48_4 109.4 . . ?
C50_4 C48_4 H48_4 109.4 . . ?
C47_4 C48_4 H48_4 109.4 . . ?
C45_4 C49_4 C47_4 121(2) . . ?
C45_4 C49_4 H49_4 119.7 . . ?
C47_4 C49_4 H49_4 119.7 . . ?
C48_4 C50_4 H50A_4 109.5 . . ?
C48_4 C50_4 H50B_4 109.5 . . ?
H50A_4 C50_4 H50B_4 109.5 . . ?
C48_4 C50_4 H50C_4 109.5 . . ?
H50A_4 C50_4 H50C_4 109.5 . . ?
H50B_4 C50_4 H50C_4 109.5 . . ?
N4_4 C51_4 B2_4 172(2) . . ?
C60_1 O1_1 C63_1 99.9(18) . . ?
O1_1 C60_1 C61_1 112(2) . . ?
O1_1 C60_1 H60A_1 109.1 . . ?
C61_1 C60_1 H60A_1 109.1 . . ?
O1_1 C60_1 H60B_1 109.1 . . ?
C61_1 C60_1 H60B_1 109.1 . . ?
H60A_1 C60_1 H60B_1 107.9 . . ?
C62_1 C61_1 C60_1 100(2) . . ?
C62_1 C61_1 H61A_1 111.8 . . ?
C60_1 C61_1 H61A_1 111.8 . . ?
C62_1 C61_1 H61B_1 111.8 . . ?
C60_1 C61_1 H61B_1 111.8 . . ?
H61A_1 C61_1 H61B_1 109.5 . . ?
C63_1 C62_1 C61_1 108(2) . . ?
C63_1 C62_1 H62A_1 110.2 . . ?
C61_1 C62_1 H62A_1 110.2 . . ?
C63_1 C62_1 H62B_1 110.2 . . ?
C61_1 C62_1 H62B_1 110.2 . . ?
H62A_1 C62_1 H62B_1 108.5 . . ?
C62_1 C63_1 O1_1 107(2) . . ?
C62_1 C63_1 H63A_1 110.3 . . ?
O1_1 C63_1 H63A_1 110.3 . . ?
C62_1 C63_1 H63B_1 110.3 . . ?
O1_1 C63_1 H63B_1 110.3 . . ?
H63A_1 C63_1 H63B_1 108.5 . . ?
C60_2 O1_2 C63_2 100.9(18) . . ?
O1_2 C60_2 C61_2 111(2) . . ?
O1_2 C60_2 H60A_2 109.5 . . ?
C61_2 C60_2 H60A_2 109.5 . . ?
O1_2 C60_2 H60B_2 109.5 . . ?
C61_2 C60_2 H60B_2 109.5 . . ?
H60A_2 C60_2 H60B_2 108.1 . . ?
C62_2 C61_2 C60_2 101(2) . . ?
C62_2 C61_2 H61A_2 111.6 . . ?
C60_2 C61_2 H61A_2 111.6 . . ?
C62_2 C61_2 H61B_2 111.6 . . ?
C60_2 C61_2 H61B_2 111.6 . . ?
H61A_2 C61_2 H61B_2 109.4 . . ?
C63_2 C62_2 C61_2 111(2) . . ?
C63_2 C62_2 H62A_2 109.4 . . ?
C61_2 C62_2 H62A_2 109.4 . . ?
C63_2 C62_2 H62B_2 109.4 . . ?
C61_2 C62_2 H62B_2 109.4 . . ?
H62A_2 C62_2 H62B_2 108.0 . . ?
C62_2 C63_2 O1_2 110(2) . . ?
C62_2 C63_2 H63A_2 109.7 . . ?
O1_2 C63_2 H63A_2 109.7 . . ?
C62_2 C63_2 H63B_2 109.7 . . ?
O1_2 C63_2 H63B_2 109.7 . . ?
H63A_2 C63_2 H63B_2 108.2 . . ?
C60_3 O1_3 C63_3 96.7(18) . . ?
O1_3 C60_3 C61_3 117(2) . . ?
O1_3 C60_3 H60A_3 108.1 . . ?
C61_3 C60_3 H60A_3 108.1 . . ?
O1_3 C60_3 H60B_3 108.1 . . ?
C61_3 C60_3 H60B_3 108.1 . . ?
H60A_3 C60_3 H60B_3 107.3 . . ?
C62_3 C61_3 C60_3 100(2) . . ?
C62_3 C61_3 H61A_3 111.8 . . ?
C60_3 C61_3 H61A_3 111.8 . . ?
C62_3 C61_3 H61B_3 111.8 . . ?
C60_3 C61_3 H61B_3 111.8 . . ?
H61A_3 C61_3 H61B_3 109.5 . . ?
C63_3 C62_3 C61_3 112(2) . . ?
C63_3 C62_3 H62A_3 109.1 . . ?
C61_3 C62_3 H62A_3 109.1 . . ?
C63_3 C62_3 H62B_3 109.1 . . ?
C61_3 C62_3 H62B_3 109.1 . . ?
H62A_3 C62_3 H62B_3 107.9 . . ?
C62_3 C63_3 O1_3 113(2) . . ?
C62_3 C63_3 H63A_3 109.0 . . ?
O1_3 C63_3 H63A_3 109.0 . . ?
C62_3 C63_3 H63B_3 109.0 . . ?
O1_3 C63_3 H63B_3 109.0 . . ?
H63A_3 C63_3 H63B_3 107.8 . . ?

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
C9_4 N1_4 C1_4 C6_4 169.6(17) . . . . ?
C2_4 N1_4 C1_4 C6_4 -7(2) . . . . ?
C9_4 N1_4 C1_4 B1_4 -15(3) . . . . ?
C2_4 N1_4 C1_4 B1_4 169.3(19) . . . . ?
C21_4 B1_4 C1_4 N1_4 14(3) . . . . ?
S4_4 B1_4 C1_4 N1_4 143(2) . . . . ?
S1_4 B1_4 C1_4 N1_4 -97(2) . . . . ?
C21_4 B1_4 C1_4 C6_4 -170.3(19) . . . . ?
S4_4 B1_4 C1_4 C6_4 -41(3) . . . . ?
S1_4 B1_4 C1_4 C6_4 78(2) . . . . ?
C1_4 N1_4 C2_4 C5_4 -11(2) . . . . ?
C9_4 N1_4 C2_4 C5_4 173.1(17) . . . . ?
C1_4 N1_4 C2_4 C3_4 -124.7(19) . . . . ?
C9_4 N1_4 C2_4 C3_4 59(2) . . . . ?
C1_4 N1_4 C2_4 C4_4 115(2) . . . . ?
C9_4 N1_4 C2_4 C4_4 -61(2) . . . . ?
C3_4 C2_4 C5_4 C6_4 137.8(17) . . . . ?
C4_4 C2_4 C5_4 C6_4 -99(2) . . . . ?
N1_4 C2_4 C5_4 C6_4 22(2) . . . . ?
N1_4 C1_4 C6_4 C8_4 140.0(19) . . . . ?
B1_4 C1_4 C6_4 C8_4 -36(3) . . . . ?
N1_4 C1_4 C6_4 C7_4 -98.4(19) . . . . ?
B1_4 C1_4 C6_4 C7_4 85(2) . . . . ?
N1_4 C1_4 C6_4 C5_4 20(2) . . . . ?
B1_4 C1_4 C6_4 C5_4 -156.1(19) . . . . ?
C2_4 C5_4 C6_4 C1_4 -27(2) . . . . ?
C2_4 C5_4 C6_4 C8_4 -154.2(17) . . . . ?
C2_4 C5_4 C6_4 C7_4 86(2) . . . . ?
C1_4 N1_4 C9_4 C17_4 96(2) . . . . ?
C2_4 N1_4 C9_4 C17_4 -88(2) . . . . ?
C1_4 N1_4 C9_4 C10_4 -88(2) . . . . ?
C2_4 N1_4 C9_4 C10_4 88(2) . . . . ?
C17_4 C9_4 C10_4 C14_4 -3(3) . . . . ?
N1_4 C9_4 C10_4 C14_4 -179.2(17) . . . . ?
C17_4 C9_4 C10_4 C11_4 -175.5(19) . . . . ?
N1_4 C9_4 C10_4 C11_4 9(3) . . . . ?
C14_4 C10_4 C11_4 C12_4 -69(2) . . . . ?
C9_4 C10_4 C11_4 C12_4 102(2) . . . . ?
C14_4 C10_4 C11_4 C13_4 57(2) . . . . ?
C9_4 C10_4 C11_4 C13_4 -131(2) . . . . ?
C9_4 C10_4 C14_4 C15_4 1(3) . . . . ?
C11_4 C10_4 C14_4 C15_4 173.2(18) . . . . ?
C10_4 C14_4 C15_4 C16_4 2(3) . . . . ?
C14_4 C15_4 C16_4 C17_4 -1(3) . . . . ?
C10_4 C9_4 C17_4 C16_4 4(3) . . . . ?
N1_4 C9_4 C17_4 C16_4 179.5(16) . . . . ?
C10_4 C9_4 C17_4 C18_4 173.9(18) . . . . ?
N1_4 C9_4 C17_4 C18_4 -11(3) . . . . ?
C15_4 C16_4 C17_4 C9_4 -2(3) . . . . ?
C15_4 C16_4 C17_4 C18_4 -172.5(17) . . . . ?
C9_4 C17_4 C18_4 C20_4 -112(2) . . . . ?
C16_4 C17_4 C18_4 C20_4 58(2) . . . . ?
C9_4 C17_4 C18_4 C19_4 126(2) . . . . ?
C16_4 C17_4 C18_4 C19_4 -64(2) . . . . ?
C39_4 N3_4 C31_4 C36_4 171.0(18) . . . . ?
C32_4 N3_4 C31_4 C36_4 -7(2) . . . . ?
C39_4 N3_4 C31_4 B2_4 -13(3) . . . . ?
C32_4 N3_4 C31_4 B2_4 169(2) . . . . ?
C51_4 B2_4 C31_4 N3_4 19(3) . . . . ?
S2_4 B2_4 C31_4 N3_4 138(2) . . . . ?
S3_4 B2_4 C31_4 N3_4 -100(2) . . . . ?
C51_4 B2_4 C31_4 C36_4 -165.2(19) . . . . ?
S2_4 B2_4 C31_4 C36_4 -47(3) . . . . ?
S3_4 B2_4 C31_4 C36_4 75(2) . . . . ?
C31_4 N3_4 C32_4 C35_4 -10(2) . . . . ?
C39_4 N3_4 C32_4 C35_4 171.9(18) . . . . ?
C31_4 N3_4 C32_4 C33_4 115(2) . . . . ?
C39_4 N3_4 C32_4 C33_4 -64(2) . . . . ?
C31_4 N3_4 C32_4 C34_4 -128.3(19) . . . . ?
C39_4 N3_4 C32_4 C34_4 53(2) . . . . ?
C33_4 C32_4 C35_4 C36_4 -101.7(19) . . . . ?
N3_4 C32_4 C35_4 C36_4 22(2) . . . . ?
C34_4 C32_4 C35_4 C36_4 140.2(17) . . . . ?
N3_4 C31_4 C36_4 C37_4 143.4(19) . . . . ?
B2_4 C31_4 C36_4 C37_4 -33(3) . . . . ?
N3_4 C31_4 C36_4 C38_4 -95.3(19) . . . . ?
B2_4 C31_4 C36_4 C38_4 88(2) . . . . ?
N3_4 C31_4 C36_4 C35_4 20(2) . . . . ?
B2_4 C31_4 C36_4 C35_4 -156(2) . . . . ?
C32_4 C35_4 C36_4 C37_4 -151.3(18) . . . . ?
C32_4 C35_4 C36_4 C38_4 86.6(19) . . . . ?
C32_4 C35_4 C36_4 C31_4 -26(2) . . . . ?
C31_4 N3_4 C39_4 C47_4 -89(3) . . . . ?
C32_4 N3_4 C39_4 C47_4 89(2) . . . . ?
C31_4 N3_4 C39_4 C40_4 93(3) . . . . ?
C32_4 N3_4 C39_4 C40_4 -89(2) . . . . ?
C47_4 C39_4 C40_4 C44_4 -3(3) . . . . ?
N3_4 C39_4 C40_4 C44_4 175.4(18) . . . . ?
C47_4 C39_4 C40_4 C41_4 173(2) . . . . ?
N3_4 C39_4 C40_4 C41_4 -9(3) . . . . ?
C39_4 C40_4 C41_4 C43_4 126(2) . . . . ?
C44_4 C40_4 C41_4 C43_4 -58(3) . . . . ?
C39_4 C40_4 C41_4 C42_4 -117(2) . . . . ?
C44_4 C40_4 C41_4 C42_4 59(2) . . . . ?
C39_4 C40_4 C44_4 C45_4 1(3) . . . . ?
C41_4 C40_4 C44_4 C45_4 -175.2(18) . . . . ?
C40_4 C44_4 C45_4 C49_4 5(3) . . . . ?
C40_4 C39_4 C47_4 C49_4 -1(3) . . . . ?
N3_4 C39_4 C47_4 C49_4 -179.2(18) . . . . ?
C40_4 C39_4 C47_4 C48_4 -172(2) . . . . ?
N3_4 C39_4 C47_4 C48_4 10(3) . . . . ?
C39_4 C47_4 C48_4 C46_4 -133(2) . . . . ?
C49_4 C47_4 C48_4 C46_4 56(3) . . . . ?
C39_4 C47_4 C48_4 C50_4 107(2) . . . . ?
C49_4 C47_4 C48_4 C50_4 -64(3) . . . . ?
C44_4 C45_4 C49_4 C47_4 -9(4) . . . . ?
C39_4 C47_4 C49_4 C45_4 7(3) . . . . ?
C48_4 C47_4 C49_4 C45_4 179(2) . . . . ?
C63_1 O1_1 C60_1 C61_1 -2(4) . . . . ?
O1_1 C60_1 C61_1 C62_1 -18(5) . . . . ?
C60_1 C61_1 C62_1 C63_1 33(4) . . . . ?
C61_1 C62_1 C63_1 O1_1 -37(4) . . . . ?
C60_1 O1_1 C63_1 C62_1 24(4) . . . . ?
C63_2 O1_2 C60_2 C61_2 23(4) . . . . ?
O1_2 C60_2 C61_2 C62_2 -25(4) . . . . ?
C60_2 C61_2 C62_2 C63_2 17(5) . . . . ?
C61_2 C62_2 C63_2 O1_2 -4(5) . . . . ?
C60_2 O1_2 C63_2 C62_2 -12(5) . . . . ?
C63_3 O1_3 C60_3 C61_3 -11(4) . . . . ?
O1_3 C60_3 C61_3 C62_3 12(4) . . . . ?
C60_3 C61_3 C62_3 C63_3 -9(4) . . . . ?
C61_3 C62_3 C63_3 O1_3 3(5) . . . . ?
C60_3 O1_3 C63_3 C62_3 4(4) . . . . ?

_refine_diff_density_max         0.860
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.135


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_Cu359
_database_code_depnum_ccdc_archive 'CCDC 1582408'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-01-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT412_Cu359               
;
PROBLEM: Short Intra XH3 .. XHn     H7B    ..  H5BB    ..       1.88 Ang.
RESPONSE: Due to a 2-fold disorder in (C3,C4,C5)
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H41 B N2 S2, C4 H8 O'
_chemical_formula_sum            'C37 H49 B N2 O S2'
_chemical_formula_weight         612.71

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   10.672(2)
_cell_length_b                   16.818(4)
_cell_length_c                   18.902(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.75(3)
_cell_angle_gamma                90
_cell_volume                     3390.8(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    446(2)
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      26.36


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_exptl_absorpt_coefficient_mu    0.189
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6871
_exptl_absorpt_correction_T_max  0.7399
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      446(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            74082
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.621
_diffrn_reflns_theta_max         26.405
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6935
_reflns_number_gt                6042
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
Two reflexions affected by beamstop were omitted.
The cAAC backbone was disordered in (C3,C4,C5) in a 76:34 ratio.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²+1.9170P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6933
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0865
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.71596(3) 0.44418(2) 0.27292(2) 0.01241(9) Uani 1 1 d . . . . .
S2 S 0.52000(3) 0.56422(2) 0.20374(2) 0.01321(9) Uani 1 1 d . . . . .
O1 O 0.01731(13) 0.26262(7) 0.47177(7) 0.0368(3) Uani 1 1 d . . . . .
N1 N 0.82918(10) 0.55832(6) 0.14285(6) 0.0099(2) Uani 1 1 d . . . . .
N2 N 0.69978(11) 0.62980(7) 0.38075(6) 0.0175(3) Uani 1 1 d . . . . .
C1 C 0.77199(12) 0.59448(8) 0.19382(7) 0.0104(3) Uani 1 1 d . . . . .
C2 C 0.87887(13) 0.61474(8) 0.08567(7) 0.0155(3) Uani 1 1 d . . . . .
C3A C 1.02568(19) 0.61409(13) 0.08682(12) 0.0204(6) Uani 0.757(4) 1 d . . P A 1
H3AA H 1.0550 0.6499 0.0514 0.031 Uiso 0.757(4) 1 calc R U P A 1
H3AB H 1.0548 0.5613 0.0772 0.031 Uiso 0.757(4) 1 calc R U P A 1
H3AC H 1.0572 0.6307 0.1326 0.031 Uiso 0.757(4) 1 calc R U P A 1
C4A C 0.8326(2) 0.59102(13) 0.01310(10) 0.0228(6) Uani 0.757(4) 1 d . . P A 1
H4AA H 0.8747 0.6220 -0.0216 0.034 Uiso 0.757(4) 1 calc R U P A 1
H4AB H 0.7439 0.6002 0.0087 0.034 Uiso 0.757(4) 1 calc R U P A 1
H4AC H 0.8495 0.5356 0.0057 0.034 Uiso 0.757(4) 1 calc R U P A 1
C5A C 0.8278(3) 0.69458(14) 0.10960(14) 0.0170(5) Uani 0.757(4) 1 d . . P A 1
H5AA H 0.7551 0.7095 0.0805 0.020 Uiso 0.757(4) 1 calc R U P A 1
H5AB H 0.8911 0.7356 0.1056 0.020 Uiso 0.757(4) 1 calc R U P A 1
C3B C 0.9850(6) 0.5845(4) 0.0489(4) 0.0192(17) Uani 0.243(4) 1 d . . P A -1
H3BA H 1.0030 0.6191 0.0101 0.029 Uiso 0.243(4) 1 calc R U P A -1
H3BB H 0.9661 0.5322 0.0311 0.029 Uiso 0.243(4) 1 calc R U P A -1
H3BC H 1.0565 0.5819 0.0809 0.029 Uiso 0.243(4) 1 calc R U P A -1
C4B C 0.7594(7) 0.6202(4) 0.0284(3) 0.0201(17) Uani 0.243(4) 1 d . . P A -1
H4BA H 0.7759 0.6602 -0.0063 0.030 Uiso 0.243(4) 1 calc R U P A -1
H4BB H 0.6848 0.6339 0.0529 0.030 Uiso 0.243(4) 1 calc R U P A -1
H4BC H 0.7478 0.5697 0.0055 0.030 Uiso 0.243(4) 1 calc R U P A -1
C5B C 0.8835(8) 0.6907(4) 0.1252(4) 0.0131(15) Uani 0.243(4) 1 d . . P A -1
H5BA H 0.8590 0.7343 0.0941 0.016 Uiso 0.243(4) 1 calc R U P A -1
H5BB H 0.9680 0.7006 0.1434 0.016 Uiso 0.243(4) 1 calc R U P A -1
C6 C 0.79107(13) 0.68462(8) 0.18770(7) 0.0146(3) Uani 1 1 d . . . . .
C7 C 0.89024(14) 0.70956(9) 0.24415(9) 0.0246(3) Uani 1 1 d . . . . .
H7A H 0.9125 0.7642 0.2371 0.037 Uiso 1 1 calc R U . . .
H7B H 0.9634 0.6768 0.2402 0.037 Uiso 1 1 calc R U . . .
H7C H 0.8567 0.7032 0.2904 0.037 Uiso 1 1 calc R U . . .
C8 C 0.67390(14) 0.73515(8) 0.19653(9) 0.0229(3) Uani 1 1 d . . . . .
H8A H 0.6945 0.7903 0.1906 0.034 Uiso 1 1 calc R U . . .
H8B H 0.6423 0.7270 0.2430 0.034 Uiso 1 1 calc R U . . .
H8C H 0.6112 0.7200 0.1616 0.034 Uiso 1 1 calc R U . . .
C9 C 0.85584(12) 0.47267(7) 0.13859(7) 0.0101(3) Uani 1 1 d . . . . .
C10 C 0.96678(12) 0.44477(8) 0.17276(7) 0.0121(3) Uani 1 1 d . . . . .
C11 C 1.05646(13) 0.49495(9) 0.21869(8) 0.0188(3) Uani 1 1 d . . . . .
H11 H 1.0336 0.5510 0.2125 0.023 Uiso 1 1 calc R U . . .
C12 C 1.04750(16) 0.47383(13) 0.29744(9) 0.0365(4) Uani 1 1 d . . . . .
H12A H 1.1075 0.5046 0.3246 0.055 Uiso 1 1 calc R U . . .
H12B H 1.0648 0.4183 0.3040 0.055 Uiso 1 1 calc R U . . .
H12C H 0.9646 0.4854 0.3129 0.055 Uiso 1 1 calc R U . . .
C13 C 1.19271(14) 0.48441(9) 0.19707(9) 0.0237(3) Uani 1 1 d . . . . .
H13A H 1.2453 0.5210 0.2232 0.036 Uiso 1 1 calc R U . . .
H13B H 1.1988 0.4947 0.1473 0.036 Uiso 1 1 calc R U . . .
H13C H 1.2194 0.4310 0.2071 0.036 Uiso 1 1 calc R U . . .
C14 C 0.99573(13) 0.36439(8) 0.16562(7) 0.0150(3) Uani 1 1 d . . . . .
H14 H 1.0681 0.3446 0.1879 0.018 Uiso 1 1 calc R U . . .
C15 C 0.91973(13) 0.31329(8) 0.12632(7) 0.0166(3) Uani 1 1 d . . . . .
H15 H 0.9423 0.2603 0.1211 0.020 Uiso 1 1 calc R U . . .
C16 C 0.81004(13) 0.34155(8) 0.09492(7) 0.0156(3) Uani 1 1 d . . . . .
H16 H 0.7584 0.3066 0.0694 0.019 Uiso 1 1 calc R U . . .
C17 C 0.77432(12) 0.42124(8) 0.10034(7) 0.0123(3) Uani 1 1 d . . . . .
C18 C 0.64685(13) 0.44362(8) 0.06807(7) 0.0147(3) Uani 1 1 d . . . . .
H18 H 0.6322 0.5003 0.0764 0.018 Uiso 1 1 calc R U . . .
C19 C 0.63978(14) 0.42793(9) -0.01222(7) 0.0199(3) Uani 1 1 d . . . . .
H19A H 0.5593 0.4443 -0.0311 0.030 Uiso 1 1 calc R U . . .
H19B H 0.6512 0.3722 -0.0209 0.030 Uiso 1 1 calc R U . . .
H19C H 0.7044 0.4575 -0.0347 0.030 Uiso 1 1 calc R U . . .
C20 C 0.54277(13) 0.39550(9) 0.10295(8) 0.0184(3) Uani 1 1 d . . . . .
H20A H 0.4624 0.4150 0.0868 0.028 Uiso 1 1 calc R U . . .
H20B H 0.5506 0.4010 0.1534 0.028 Uiso 1 1 calc R U . . .
H20C H 0.5504 0.3404 0.0904 0.028 Uiso 1 1 calc R U . . .
C21 C 0.69177(12) 0.60102(8) 0.32583(7) 0.0123(3) Uani 1 1 d . . . . .
C22 C 0.61318(13) 0.42875(8) 0.34421(7) 0.0137(3) Uani 1 1 d . . . . .
C23 C 0.66145(15) 0.42818(8) 0.41363(8) 0.0202(3) Uani 1 1 d . . . . .
H23 H 0.7461 0.4383 0.4226 0.024 Uiso 1 1 calc R U . . .
C24 C 0.58311(18) 0.41242(10) 0.46953(8) 0.0287(4) Uani 1 1 d . . . . .
H24 H 0.6159 0.4117 0.5157 0.034 Uiso 1 1 calc R U . . .
C25 C 0.45679(18) 0.39777(10) 0.45689(9) 0.0308(4) Uani 1 1 d . . . . .
H25 H 0.4048 0.3870 0.4943 0.037 Uiso 1 1 calc R U . . .
C26 C 0.40840(16) 0.39927(9) 0.38802(9) 0.0279(4) Uani 1 1 d . . . . .
H26 H 0.3233 0.3904 0.3794 0.034 Uiso 1 1 calc R U . . .
C27 C 0.48621(14) 0.41393(9) 0.33162(8) 0.0194(3) Uani 1 1 d . . . . .
H27 H 0.4532 0.4138 0.2855 0.023 Uiso 1 1 calc R U . . .
C28 C 0.42027(12) 0.63296(8) 0.24557(7) 0.0135(3) Uani 1 1 d . . . . .
C29 C 0.39553(13) 0.63023(8) 0.31757(7) 0.0159(3) Uani 1 1 d . . . . .
H29 H 0.4407 0.5959 0.3473 0.019 Uiso 1 1 calc R U . . .
C30 C 0.30320(13) 0.67891(9) 0.34485(8) 0.0204(3) Uani 1 1 d . . . . .
H30 H 0.2886 0.6780 0.3931 0.025 Uiso 1 1 calc R U . . .
C31 C 0.23282(13) 0.72876(9) 0.30074(8) 0.0217(3) Uani 1 1 d . . . . .
H31 H 0.1700 0.7602 0.3191 0.026 Uiso 1 1 calc R U . . .
C32 C 0.25666(14) 0.73136(9) 0.22922(8) 0.0208(3) Uani 1 1 d . . . . .
H32 H 0.2095 0.7646 0.1995 0.025 Uiso 1 1 calc R U . . .
C33 C 0.35065(13) 0.68453(8) 0.20159(8) 0.0177(3) Uani 1 1 d . . . . .
H33 H 0.3673 0.6875 0.1537 0.021 Uiso 1 1 calc R U . . .
C61 C 0.10893(17) 0.32143(10) 0.45608(9) 0.0302(4) Uani 1 1 d . . . . .
H61A H 0.1156 0.3270 0.4053 0.036 Uiso 1 1 calc R U . . .
H61B H 0.1902 0.3060 0.4759 0.036 Uiso 1 1 calc R U . . .
C62 C 0.06752(16) 0.39935(9) 0.48827(9) 0.0269(4) Uani 1 1 d . . . . .
H62A H 0.0230 0.4321 0.4536 0.032 Uiso 1 1 calc R U . . .
H62B H 0.1384 0.4289 0.5080 0.032 Uiso 1 1 calc R U . . .
C63 C -0.01879(16) 0.37183(10) 0.54599(9) 0.0283(4) Uani 1 1 d . . . . .
H63A H 0.0280 0.3590 0.5893 0.034 Uiso 1 1 calc R U . . .
H63B H -0.0815 0.4117 0.5559 0.034 Uiso 1 1 calc R U . . .
C64 C -0.07740(15) 0.29854(10) 0.51281(9) 0.0276(4) Uani 1 1 d . . . . .
H64A H -0.1046 0.2622 0.5491 0.033 Uiso 1 1 calc R U . . .
H64B H -0.1494 0.3129 0.4829 0.033 Uiso 1 1 calc R U . . .
B1 B 0.68342(14) 0.55461(8) 0.25293(8) 0.0108(3) 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
S1 C22 1.7823(14) . ?
S1 B1 1.9248(15) . ?
S2 C28 1.7736(14) . ?
S2 B1 1.9578(16) . ?
O1 C64 1.427(2) . ?
O1 C61 1.428(2) . ?
N1 C1 1.3064(17) . ?
N1 C9 1.4709(16) . ?
N1 C2 1.5441(16) . ?
N2 C21 1.1462(18) . ?
C1 C6 1.5344(18) . ?
C1 B1 1.6297(19) . ?
C2 C3B 1.440(6) . ?
C2 C5B 1.480(7) . ?
C2 C4A 1.498(2) . ?
C2 C5A 1.523(3) . ?
C2 C3A 1.566(2) . ?
C2 C4B 1.650(6) . ?
C3A C3B 0.965(7) . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C4A C4B 0.974(7) . ?
C4A C3B 1.745(7) . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C5A C5B 0.658(7) . ?
C5A C6 1.548(3) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C3B H3BA 0.9600 . ?
C3B H3BB 0.9600 . ?
C3B H3BC 0.9600 . ?
C4B H4BA 0.9600 . ?
C4B H4BB 0.9600 . ?
C4B H4BC 0.9600 . ?
C5B C6 1.566(7) . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C6 C8 1.525(2) . ?
C6 C7 1.538(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C17 1.4104(18) . ?
C9 C10 1.4115(19) . ?
C10 C14 1.3942(19) . ?
C10 C11 1.5267(19) . ?
C11 C13 1.533(2) . ?
C11 C12 1.536(2) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.382(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.3979(19) . ?
C16 H16 0.9300 . ?
C17 C18 1.5210(19) . ?
C18 C20 1.5389(19) . ?
C18 C19 1.5399(19) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 B1 1.584(2) . ?
C22 C27 1.391(2) . ?
C22 C23 1.395(2) . ?
C23 C24 1.393(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.384(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.393(2) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.395(2) . ?
C28 C33 1.3991(19) . ?
C29 C30 1.392(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.387(2) . ?
C30 H30 0.9300 . ?
C31 C32 1.384(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.390(2) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C61 C62 1.516(2) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.521(2) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.510(2) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 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
C22 S1 B1 100.21(6) . . ?
C28 S2 B1 112.33(6) . . ?
C64 O1 C61 108.69(12) . . ?
C1 N1 C9 126.28(11) . . ?
C1 N1 C2 114.10(11) . . ?
C9 N1 C2 119.49(10) . . ?
N1 C1 C6 109.77(11) . . ?
N1 C1 B1 127.44(12) . . ?
C6 C1 B1 122.64(11) . . ?
C3B C2 C5B 122.3(4) . . ?
C3B C2 C4A 72.9(3) . . ?
C5B C2 C4A 134.2(4) . . ?
C3B C2 C5A 138.5(3) . . ?
C5B C2 C5A 25.3(3) . . ?
C4A C2 C5A 113.31(16) . . ?
C3B C2 N1 114.4(3) . . ?
C5B C2 N1 100.6(3) . . ?
C4A C2 N1 111.51(12) . . ?
C5A C2 N1 101.55(13) . . ?
C3B C2 C3A 37.2(3) . . ?
C5B C2 C3A 88.9(3) . . ?
C4A C2 C3A 108.21(15) . . ?
C5A C2 C3A 111.65(16) . . ?
N1 C2 C3A 110.54(12) . . ?
C3B C2 C4B 107.9(4) . . ?
C5B C2 C4B 107.2(4) . . ?
C4A C2 C4B 35.7(2) . . ?
C5A C2 C4B 82.5(3) . . ?
N1 C2 C4B 102.6(2) . . ?
C3A C2 C4B 139.7(3) . . ?
C3B C3A C2 64.3(4) . . ?
C3B C3A H3AA 87.4 . . ?
C2 C3A H3AA 109.5 . . ?
C3B C3A H3AB 61.5 . . ?
C2 C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
C3B C3A H3AC 163.1 . . ?
C2 C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C4B C4A C2 80.7(4) . . ?
C4B C4A C3B 131.5(4) . . ?
C2 C4A C3B 52.0(2) . . ?
C4B C4A H4AA 109.0 . . ?
C2 C4A H4AA 109.5 . . ?
C3B C4A H4AA 81.3 . . ?
C4B C4A H4AB 31.5 . . ?
C2 C4A H4AB 109.5 . . ?
C3B C4A H4AB 161.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C4B C4A H4AC 133.5 . . ?
C2 C4A H4AC 109.5 . . ?
C3B C4A H4AC 79.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C5B C5A C2 73.7(8) . . ?
C5B C5A C6 79.3(7) . . ?
C2 C5A C6 106.92(16) . . ?
C5B C5A H5AA 167.0 . . ?
C2 C5A H5AA 110.3 . . ?
C6 C5A H5AA 110.3 . . ?
C5B C5A H5AB 58.9 . . ?
C2 C5A H5AB 110.3 . . ?
C6 C5A H5AB 110.3 . . ?
H5AA C5A H5AB 108.6 . . ?
C3A C3B C2 78.6(4) . . ?
C3A C3B C4A 130.4(5) . . ?
C2 C3B C4A 55.1(2) . . ?
C3A C3B H3BA 99.0 . . ?
C2 C3B H3BA 109.5 . . ?
C4A C3B H3BA 82.7 . . ?
C3A C3B H3BB 144.8 . . ?
C2 C3B H3BB 109.5 . . ?
C4A C3B H3BB 74.9 . . ?
H3BA C3B H3BB 109.5 . . ?
C3A C3B H3BC 39.1 . . ?
C2 C3B H3BC 109.5 . . ?
C4A C3B H3BC 163.8 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
C4A C4B C2 63.6(4) . . ?
C4A C4B H4BA 89.0 . . ?
C2 C4B H4BA 109.5 . . ?
C4A C4B H4BB 161.5 . . ?
C2 C4B H4BB 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
C4A C4B H4BC 60.9 . . ?
C2 C4B H4BC 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C5A C5B C2 81.1(8) . . ?
C5A C5B C6 76.3(7) . . ?
C2 C5B C6 108.2(4) . . ?
C5A C5B H5BA 55.4 . . ?
C2 C5B H5BA 110.1 . . ?
C6 C5B H5BA 110.1 . . ?
C5A C5B H5BB 163.5 . . ?
C2 C5B H5BB 110.1 . . ?
C6 C5B H5BB 110.1 . . ?
H5BA C5B H5BB 108.4 . . ?
C8 C6 C1 115.54(11) . . ?
C8 C6 C7 108.73(12) . . ?
C1 C6 C7 107.89(11) . . ?
C8 C6 C5A 106.04(15) . . ?
C1 C6 C5A 102.53(13) . . ?
C7 C6 C5A 116.31(16) . . ?
C8 C6 C5B 125.7(3) . . ?
C1 C6 C5B 102.1(3) . . ?
C7 C6 C5B 94.0(3) . . ?
C5A C6 C5B 24.4(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C17 C9 C10 121.76(12) . . ?
C17 C9 N1 120.74(11) . . ?
C10 C9 N1 117.48(11) . . ?
C14 C10 C9 117.60(12) . . ?
C14 C10 C11 117.01(12) . . ?
C9 C10 C11 125.37(12) . . ?
C10 C11 C13 111.58(12) . . ?
C10 C11 C12 111.51(13) . . ?
C13 C11 C12 108.62(13) . . ?
C10 C11 H11 108.3 . . ?
C13 C11 H11 108.3 . . ?
C12 C11 H11 108.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C10 121.78(13) . . ?
C15 C14 H14 119.1 . . ?
C10 C14 H14 119.1 . . ?
C16 C15 C14 119.53(13) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 121.87(13) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C9 117.40(12) . . ?
C16 C17 C18 116.77(12) . . ?
C9 C17 C18 125.73(12) . . ?
C17 C18 C20 110.27(11) . . ?
C17 C18 C19 111.66(11) . . ?
C20 C18 C19 108.53(11) . . ?
C17 C18 H18 108.8 . . ?
C20 C18 H18 108.8 . . ?
C19 C18 H18 108.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 B1 175.36(14) . . ?
C27 C22 C23 119.30(13) . . ?
C27 C22 S1 121.03(11) . . ?
C23 C22 S1 119.61(11) . . ?
C24 C23 C22 120.13(15) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.47(15) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.46(14) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C27 120.54(16) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 120.07(15) . . ?
C22 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C33 119.15(13) . . ?
C29 C28 S2 123.20(11) . . ?
C33 C28 S2 117.01(11) . . ?
C30 C29 C28 119.95(13) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 120.61(14) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C30 119.61(13) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 120.36(14) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C28 120.29(13) . . ?
C32 C33 H33 119.9 . . ?
C28 C33 H33 119.9 . . ?
O1 C61 C62 107.78(13) . . ?
O1 C61 H61A 110.2 . . ?
C62 C61 H61A 110.2 . . ?
O1 C61 H61B 110.2 . . ?
C62 C61 H61B 110.2 . . ?
H61A C61 H61B 108.5 . . ?
C61 C62 C63 102.42(13) . . ?
C61 C62 H62A 111.3 . . ?
C63 C62 H62A 111.3 . . ?
C61 C62 H62B 111.3 . . ?
C63 C62 H62B 111.3 . . ?
H62A C62 H62B 109.2 . . ?
C64 C63 C62 101.69(13) . . ?
C64 C63 H63A 111.4 . . ?
C62 C63 H63A 111.4 . . ?
C64 C63 H63B 111.4 . . ?
C62 C63 H63B 111.4 . . ?
H63A C63 H63B 109.3 . . ?
O1 C64 C63 106.26(13) . . ?
O1 C64 H64A 110.5 . . ?
C63 C64 H64A 110.5 . . ?
O1 C64 H64B 110.5 . . ?
C63 C64 H64B 110.5 . . ?
H64A C64 H64B 108.7 . . ?
C21 B1 C1 112.04(11) . . ?
C21 B1 S1 107.44(9) . . ?
C1 B1 S1 115.25(9) . . ?
C21 B1 S2 113.46(9) . . ?
C1 B1 S2 99.64(9) . . ?
S1 B1 S2 109.00(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
C9 N1 C1 C6 166.25(12) . . . . ?
C2 N1 C1 C6 -9.53(15) . . . . ?
C9 N1 C1 B1 -18.2(2) . . . . ?
C2 N1 C1 B1 165.97(12) . . . . ?
C1 N1 C2 C3B 153.5(4) . . . . ?
C9 N1 C2 C3B -22.6(4) . . . . ?
C1 N1 C2 C5B 20.5(4) . . . . ?
C9 N1 C2 C5B -155.6(4) . . . . ?
C1 N1 C2 C4A -126.18(15) . . . . ?
C9 N1 C2 C4A 57.72(18) . . . . ?
C1 N1 C2 C5A -5.21(18) . . . . ?
C9 N1 C2 C5A 178.70(15) . . . . ?
C1 N1 C2 C3A 113.39(15) . . . . ?
C9 N1 C2 C3A -62.70(17) . . . . ?
C1 N1 C2 C4B -90.0(3) . . . . ?
C9 N1 C2 C4B 93.9(3) . . . . ?
C5B C2 C3A C3B -155.4(5) . . . . ?
C4A C2 C3A C3B -18.8(4) . . . . ?
C5A C2 C3A C3B -144.1(4) . . . . ?
N1 C2 C3A C3B 103.6(4) . . . . ?
C4B C2 C3A C3B -39.7(6) . . . . ?
C3B C2 C4A C4B -168.4(5) . . . . ?
C5B C2 C4A C4B -49.7(6) . . . . ?
C5A C2 C4A C4B -32.3(4) . . . . ?
N1 C2 C4A C4B 81.5(4) . . . . ?
C3A C2 C4A C4B -156.7(4) . . . . ?
C5B C2 C4A C3B 118.7(5) . . . . ?
C5A C2 C4A C3B 136.1(3) . . . . ?
N1 C2 C4A C3B -110.0(3) . . . . ?
C3A C2 C4A C3B 11.7(3) . . . . ?
C4B C2 C4A C3B 168.4(5) . . . . ?
C3B C2 C5A C5B -59.7(9) . . . . ?
C4A C2 C5A C5B -149.8(7) . . . . ?
N1 C2 C5A C5B 90.4(8) . . . . ?
C3A C2 C5A C5B -27.4(8) . . . . ?
C4B C2 C5A C5B -168.2(8) . . . . ?
C3B C2 C5A C6 -132.7(5) . . . . ?
C5B C2 C5A C6 -73.1(7) . . . . ?
C4A C2 C5A C6 137.09(19) . . . . ?
N1 C2 C5A C6 17.4(2) . . . . ?
C3A C2 C5A C6 -100.4(2) . . . . ?
C4B C2 C5A C6 118.8(3) . . . . ?
C2 C3A C3B C4A 20.1(4) . . . . ?
C5B C2 C3B C3A 29.4(6) . . . . ?
C4A C2 C3B C3A 161.3(4) . . . . ?
C5A C2 C3B C3A 55.3(6) . . . . ?
N1 C2 C3B C3A -92.3(4) . . . . ?
C4B C2 C3B C3A 154.3(4) . . . . ?
C5B C2 C3B C4A -131.9(4) . . . . ?
C5A C2 C3B C4A -106.1(4) . . . . ?
N1 C2 C3B C4A 106.36(19) . . . . ?
C3A C2 C3B C4A -161.3(4) . . . . ?
C4B C2 C3B C4A -7.1(3) . . . . ?
C4B C4A C3B C3A -9.0(10) . . . . ?
C2 C4A C3B C3A -24.3(5) . . . . ?
C4B C4A C3B C2 15.3(6) . . . . ?
C3B C4A C4B C2 -12.2(5) . . . . ?
C3B C2 C4B C4A 11.6(5) . . . . ?
C5B C2 C4B C4A 145.1(4) . . . . ?
C5A C2 C4B C4A 150.3(4) . . . . ?
N1 C2 C4B C4A -109.5(3) . . . . ?
C3A C2 C4B C4A 35.5(6) . . . . ?
C6 C5A C5B C2 111.3(2) . . . . ?
C2 C5A C5B C6 -111.3(2) . . . . ?
C3B C2 C5B C5A 137.4(7) . . . . ?
C4A C2 C5B C5A 40.0(9) . . . . ?
N1 C2 C5B C5A -94.6(7) . . . . ?
C3A C2 C5B C5A 154.7(7) . . . . ?
C4B C2 C5B C5A 12.3(8) . . . . ?
C3B C2 C5B C6 -150.3(5) . . . . ?
C4A C2 C5B C6 112.3(4) . . . . ?
C5A C2 C5B C6 72.3(7) . . . . ?
N1 C2 C5B C6 -22.3(6) . . . . ?
C3A C2 C5B C6 -133.0(5) . . . . ?
C4B C2 C5B C6 84.6(6) . . . . ?
N1 C1 C6 C8 134.71(13) . . . . ?
B1 C1 C6 C8 -41.06(18) . . . . ?
N1 C1 C6 C7 -103.41(13) . . . . ?
B1 C1 C6 C7 80.83(15) . . . . ?
N1 C1 C6 C5A 19.88(18) . . . . ?
B1 C1 C6 C5A -155.88(16) . . . . ?
N1 C1 C6 C5B -5.1(4) . . . . ?
B1 C1 C6 C5B 179.1(4) . . . . ?
C5B C5A C6 C8 146.7(7) . . . . ?
C2 C5A C6 C8 -144.16(17) . . . . ?
C5B C5A C6 C1 -91.7(8) . . . . ?
C2 C5A C6 C1 -22.6(2) . . . . ?
C5B C5A C6 C7 25.7(8) . . . . ?
C2 C5A C6 C7 94.8(2) . . . . ?
C2 C5A C6 C5B 69.1(7) . . . . ?
C5A C5B C6 C8 -40.5(9) . . . . ?
C2 C5B C6 C8 -116.1(4) . . . . ?
C5A C5B C6 C1 93.7(7) . . . . ?
C2 C5B C6 C1 18.1(6) . . . . ?
C5A C5B C6 C7 -157.0(7) . . . . ?
C2 C5B C6 C7 127.4(5) . . . . ?
C2 C5B C6 C5A -75.6(8) . . . . ?
C1 N1 C9 C17 95.50(16) . . . . ?
C2 N1 C9 C17 -88.93(15) . . . . ?
C1 N1 C9 C10 -85.86(16) . . . . ?
C2 N1 C9 C10 89.71(14) . . . . ?
C17 C9 C10 C14 2.01(18) . . . . ?
N1 C9 C10 C14 -176.62(11) . . . . ?
C17 C9 C10 C11 -176.31(12) . . . . ?
N1 C9 C10 C11 5.07(18) . . . . ?
C14 C10 C11 C13 51.14(17) . . . . ?
C9 C10 C11 C13 -130.54(14) . . . . ?
C14 C10 C11 C12 -70.53(16) . . . . ?
C9 C10 C11 C12 107.79(16) . . . . ?
C9 C10 C14 C15 0.35(19) . . . . ?
C11 C10 C14 C15 178.81(12) . . . . ?
C10 C14 C15 C16 -2.0(2) . . . . ?
C14 C15 C16 C17 1.4(2) . . . . ?
C15 C16 C17 C9 0.85(19) . . . . ?
C15 C16 C17 C18 -175.58(12) . . . . ?
C10 C9 C17 C16 -2.59(18) . . . . ?
N1 C9 C17 C16 175.99(11) . . . . ?
C10 C9 C17 C18 173.49(12) . . . . ?
N1 C9 C17 C18 -7.93(19) . . . . ?
C16 C17 C18 C20 59.37(15) . . . . ?
C9 C17 C18 C20 -116.73(14) . . . . ?
C16 C17 C18 C19 -61.38(16) . . . . ?
C9 C17 C18 C19 122.52(14) . . . . ?
B1 S1 C22 C27 81.75(12) . . . . ?
B1 S1 C22 C23 -100.98(12) . . . . ?
C27 C22 C23 C24 0.4(2) . . . . ?
S1 C22 C23 C24 -176.93(11) . . . . ?
C22 C23 C24 C25 -0.5(2) . . . . ?
C23 C24 C25 C26 -0.3(2) . . . . ?
C24 C25 C26 C27 1.2(2) . . . . ?
C23 C22 C27 C26 0.5(2) . . . . ?
S1 C22 C27 C26 177.73(11) . . . . ?
C25 C26 C27 C22 -1.2(2) . . . . ?
B1 S2 C28 C29 -51.51(13) . . . . ?
B1 S2 C28 C33 137.74(11) . . . . ?
C33 C28 C29 C30 -0.5(2) . . . . ?
S2 C28 C29 C30 -171.06(11) . . . . ?
C28 C29 C30 C31 1.8(2) . . . . ?
C29 C30 C31 C32 -1.5(2) . . . . ?
C30 C31 C32 C33 -0.1(2) . . . . ?
C31 C32 C33 C28 1.4(2) . . . . ?
C29 C28 C33 C32 -1.1(2) . . . . ?
S2 C28 C33 C32 170.04(11) . . . . ?
C64 O1 C61 C62 -1.07(19) . . . . ?
O1 C61 C62 C63 22.59(18) . . . . ?
C61 C62 C63 C64 -33.91(17) . . . . ?
C61 O1 C64 C63 -21.44(18) . . . . ?
C62 C63 C64 O1 34.76(17) . . . . ?
N1 C1 B1 C21 148.55(13) . . . . ?
C6 C1 B1 C21 -36.47(16) . . . . ?
N1 C1 B1 S1 25.29(18) . . . . ?
C6 C1 B1 S1 -159.74(10) . . . . ?
N1 C1 B1 S2 -91.15(13) . . . . ?
C6 C1 B1 S2 83.82(12) . . . . ?

_refine_diff_density_max         0.336
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.048


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_5runs_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1582409'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H34 B N2 Se'
_chemical_formula_sum            'C24 H34 B N2 Se'
_chemical_formula_weight         440.32

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8289(11)
_cell_length_b                   8.8405(16)
_cell_length_c                   14.667(3)
_cell_angle_alpha                85.939(13)
_cell_angle_beta                 75.916(10)
_cell_angle_gamma                79.987(10)
_cell_volume                     1093.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1255
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      21.92
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.057
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_max          0.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_F_000             462.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    1.723
_shelx_estimated_absorpt_T_min   0.631
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5427
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Sadabs 2014/4 (Bruker 2014)'
_exptl_absorpt_special_details   
;The crystal was immersed in a film of perfluoropolyether oil, 
mounted on a a glass fiber and transferred to stream of cold nitrogen.
;

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'rotating-anode X-ray tube or sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16496
_diffrn_reflns_av_unetI/netI     0.1319
_diffrn_reflns_av_R_equivalents  0.1182
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.432
_diffrn_reflns_theta_max         27.876
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5214
_reflns_number_gt                3709
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.  
 _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.
;
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014) '
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5214
_refine_ls_number_parameters     261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1099
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 -0.15934(4) 0.55850(4) 0.97475(3) 0.01387(11) Uani 1 1 d . . . . .
N1 N 0.3101(3) 0.5750(3) 0.7826(2) 0.0112(6) Uani 1 1 d . . . . .
B1 B 0.0727(4) 0.4887(5) 0.9033(3) 0.0142(9) Uani 1 1 d . . . . .
C1 C 0.1764(4) 0.6122(4) 0.8462(2) 0.0113(7) Uani 1 1 d . . . . .
C2 C 0.4122(4) 0.7022(4) 0.7599(3) 0.0139(8) Uani 1 1 d . . . . .
N2 N 0.0856(3) 0.2249(4) 0.8133(2) 0.0187(7) Uani 1 1 d . . . . .
C3 C 0.5259(4) 0.6823(4) 0.8249(3) 0.0198(9) Uani 1 1 d . . . . .
H3A H 0.5770 0.7735 0.8192 0.030 Uiso 1 1 calc R U . . .
H3B H 0.6066 0.5915 0.8073 0.030 Uiso 1 1 calc R U . . .
H3C H 0.4670 0.6691 0.8901 0.030 Uiso 1 1 calc R U . . .
C4 C 0.5039(4) 0.7033(5) 0.6575(3) 0.0211(9) Uani 1 1 d . . . . .
H4A H 0.5664 0.7870 0.6461 0.032 Uiso 1 1 calc R U . . .
H4B H 0.4296 0.7184 0.6165 0.032 Uiso 1 1 calc R U . . .
H4C H 0.5748 0.6050 0.6441 0.032 Uiso 1 1 calc R U . . .
C5 C 0.2832(4) 0.8410(4) 0.7840(3) 0.0157(8) Uani 1 1 d . . . . .
H5A H 0.2455 0.8818 0.7274 0.019 Uiso 1 1 calc R U . . .
H5B H 0.3240 0.9232 0.8087 0.019 Uiso 1 1 calc R U . . .
C6 C 0.1471(4) 0.7861(4) 0.8595(3) 0.0137(8) Uani 1 1 d . . . . .
C8 C 0.1466(4) 0.8350(4) 0.9578(3) 0.0188(8) Uani 1 1 d . . . . .
H8A H 0.1402 0.9468 0.9577 0.028 Uiso 1 1 calc R U . . .
H8B H 0.2442 0.7849 0.9751 0.028 Uiso 1 1 calc R U . . .
H8C H 0.0551 0.8045 1.0034 0.028 Uiso 1 1 calc R U . . .
C7 C -0.0113(4) 0.8559(4) 0.8353(3) 0.0192(9) Uani 1 1 d . . . . .
H7A H -0.0201 0.9681 0.8301 0.029 Uiso 1 1 calc R U . . .
H7B H -0.0989 0.8276 0.8851 0.029 Uiso 1 1 calc R U . . .
H7C H -0.0155 0.8165 0.7754 0.029 Uiso 1 1 calc R U . . .
C9 C 0.3543(4) 0.4354(4) 0.7279(2) 0.0119(8) Uani 1 1 d . . . . .
C10 C 0.2895(4) 0.4404(4) 0.6487(3) 0.0137(8) Uani 1 1 d . . . . .
C11 C 0.1770(4) 0.5747(4) 0.6212(3) 0.0145(8) Uani 1 1 d . . . . .
H11 H 0.1864 0.6666 0.6542 0.017 Uiso 1 1 calc R U . . .
C12 C 0.2156(4) 0.6129(5) 0.5159(3) 0.0214(9) Uani 1 1 d . . . . .
H12A H 0.1521 0.7111 0.5035 0.032 Uiso 1 1 calc R U . . .
H12B H 0.1914 0.5317 0.4822 0.032 Uiso 1 1 calc R U . . .
H12C H 0.3283 0.6203 0.4943 0.032 Uiso 1 1 calc R U . . .
C13 C 0.0048(4) 0.5460(5) 0.6545(3) 0.0235(9) Uani 1 1 d . . . . .
H13A H -0.0653 0.6296 0.6307 0.035 Uiso 1 1 calc R U . . .
H13B H -0.0252 0.5419 0.7234 0.035 Uiso 1 1 calc R U . . .
H13C H -0.0046 0.4481 0.6305 0.035 Uiso 1 1 calc R U . . .
C14 C 0.3278(4) 0.3100(4) 0.5958(3) 0.0158(8) Uani 1 1 d . . . . .
H14 H 0.2849 0.3089 0.5424 0.019 Uiso 1 1 calc R U . . .
C15 C 0.4273(4) 0.1804(4) 0.6184(3) 0.0167(8) Uani 1 1 d . . . . .
H15 H 0.4530 0.0924 0.5806 0.020 Uiso 1 1 calc R U . . .
C16 C 0.4883(4) 0.1811(4) 0.6963(3) 0.0167(8) Uani 1 1 d . . . . .
H16 H 0.5562 0.0924 0.7116 0.020 Uiso 1 1 calc R U . . .
C17 C 0.4534(4) 0.3076(4) 0.7531(2) 0.0126(8) Uani 1 1 d . . . . .
C18 C 0.5210(4) 0.2972(4) 0.8392(3) 0.0150(8) Uani 1 1 d . . . . .
H18 H 0.4770 0.3932 0.8754 0.018 Uiso 1 1 calc R U . . .
C19 C 0.4764(4) 0.1580(4) 0.9038(3) 0.0210(9) Uani 1 1 d . . . . .
H19A H 0.5099 0.1617 0.9625 0.031 Uiso 1 1 calc R U . . .
H19B H 0.5295 0.0626 0.8720 0.031 Uiso 1 1 calc R U . . .
H19C H 0.3615 0.1613 0.9180 0.031 Uiso 1 1 calc R U . . .
C20 C 0.7026(4) 0.2833(5) 0.8100(3) 0.0221(9) Uani 1 1 d . . . . .
H20A H 0.7427 0.2998 0.8647 0.033 Uiso 1 1 calc R U . . .
H20B H 0.7320 0.3608 0.7607 0.033 Uiso 1 1 calc R U . . .
H20C H 0.7487 0.1806 0.7862 0.033 Uiso 1 1 calc R U . . .
C21 C 0.0847(4) 0.3376(4) 0.8492(2) 0.0129(8) Uani 1 1 d . . . . .
C22 C -0.0534(4) -0.0410(4) 0.4251(3) 0.0214(9) Uani 1 1 d . . . . .
H22 H -0.0905 -0.0688 0.3740 0.026 Uiso 1 1 calc R U . . .
C23 C 0.0908(4) 0.0090(4) 0.4091(3) 0.0223(9) Uani 1 1 d . . . . .
H23 H 0.1537 0.0150 0.3468 0.027 Uiso 1 1 calc R U . . .
C24 C 0.1435(4) 0.0504(5) 0.4833(3) 0.0238(9) Uani 1 1 d . . . . .
H24 H 0.2424 0.0857 0.4718 0.029 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
Se1 B1 2.069(4) . ?
Se1 B1 2.100(4) 2_567 ?
N1 C1 1.321(4) . ?
N1 C9 1.463(4) . ?
N1 C2 1.530(4) . ?
B1 C21 1.577(6) . ?
B1 C1 1.606(5) . ?
B1 Se1 2.100(4) 2_567 ?
C1 C6 1.532(5) . ?
C2 C5 1.519(5) . ?
C2 C4 1.523(5) . ?
C2 C3 1.526(5) . ?
N2 C21 1.157(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.544(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C8 1.532(5) . ?
C6 C7 1.540(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 C17 1.390(5) . ?
C9 C10 1.409(5) . ?
C10 C14 1.382(5) . ?
C10 C11 1.509(5) . ?
C11 C12 1.524(5) . ?
C11 C13 1.539(4) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.391(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.514(5) . ?
C18 C20 1.541(4) . ?
C18 C19 1.546(5) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C23 1.381(5) . ?
C22 C24 1.390(5) 2_556 ?
C22 H22 0.9500 . ?
C23 C24 1.378(5) . ?
C23 H23 0.9500 . ?
C24 C22 1.390(5) 2_556 ?
C24 H24 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 Se1 B1 85.13(17) . 2_567 ?
C1 N1 C9 125.5(3) . . ?
C1 N1 C2 113.8(3) . . ?
C9 N1 C2 120.3(3) . . ?
C21 B1 C1 115.0(3) . . ?
C21 B1 Se1 109.7(2) . . ?
C1 B1 Se1 120.3(3) . . ?
C21 B1 Se1 111.5(3) . 2_567 ?
C1 B1 Se1 103.1(2) . 2_567 ?
Se1 B1 Se1 94.87(17) . 2_567 ?
N1 C1 C6 108.9(3) . . ?
N1 C1 B1 123.6(3) . . ?
C6 C1 B1 127.4(3) . . ?
C5 C2 C4 113.3(3) . . ?
C5 C2 C3 112.1(3) . . ?
C4 C2 C3 110.2(3) . . ?
C5 C2 N1 99.3(2) . . ?
C4 C2 N1 112.3(3) . . ?
C3 C2 N1 109.2(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 C6 106.8(3) . . ?
C2 C5 H5A 110.4 . . ?
C6 C5 H5A 110.4 . . ?
C2 C5 H5B 110.4 . . ?
C6 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
C1 C6 C8 115.2(3) . . ?
C1 C6 C7 108.9(3) . . ?
C8 C6 C7 109.4(3) . . ?
C1 C6 C5 103.0(3) . . ?
C8 C6 C5 111.4(3) . . ?
C7 C6 C5 108.7(3) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C17 C9 C10 123.0(3) . . ?
C17 C9 N1 121.7(3) . . ?
C10 C9 N1 115.3(3) . . ?
C14 C10 C9 116.8(3) . . ?
C14 C10 C11 118.7(3) . . ?
C9 C10 C11 124.5(3) . . ?
C10 C11 C12 113.0(3) . . ?
C10 C11 C13 110.7(3) . . ?
C12 C11 C13 110.2(3) . . ?
C10 C11 H11 107.6 . . ?
C12 C11 H11 107.6 . . ?
C13 C11 H11 107.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 C15 121.9(3) . . ?
C10 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C16 C15 C14 119.2(4) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 122.0(3) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C9 117.2(3) . . ?
C16 C17 C18 118.6(3) . . ?
C9 C17 C18 124.2(3) . . ?
C17 C18 C20 110.4(3) . . ?
C17 C18 C19 111.4(3) . . ?
C20 C18 C19 109.2(3) . . ?
C17 C18 H18 108.6 . . ?
C20 C18 H18 108.6 . . ?
C19 C18 H18 108.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 B1 176.0(4) . . ?
C23 C22 C24 119.3(4) . 2_556 ?
C23 C22 H22 120.4 . . ?
C24 C22 H22 120.4 2_556 . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C22 120.6(3) . 2_556 ?
C23 C24 H24 119.7 . . ?
C22 C24 H24 119.7 2_556 . ?

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
C9 N1 C1 C6 -158.7(3) . . . . ?
C2 N1 C1 C6 13.8(4) . . . . ?
C9 N1 C1 B1 25.1(5) . . . . ?
C2 N1 C1 B1 -162.3(3) . . . . ?
C21 B1 C1 N1 -29.5(5) . . . . ?
Se1 B1 C1 N1 -164.1(3) . . . . ?
Se1 B1 C1 N1 92.1(3) 2_567 . . . ?
C21 B1 C1 C6 155.0(3) . . . . ?
Se1 B1 C1 C6 20.4(5) . . . . ?
Se1 B1 C1 C6 -83.3(4) 2_567 . . . ?
C1 N1 C2 C5 -26.5(4) . . . . ?
C9 N1 C2 C5 146.5(3) . . . . ?
C1 N1 C2 C4 -146.5(3) . . . . ?
C9 N1 C2 C4 26.4(4) . . . . ?
C1 N1 C2 C3 90.9(3) . . . . ?
C9 N1 C2 C3 -96.1(4) . . . . ?
C4 C2 C5 C6 146.9(3) . . . . ?
C3 C2 C5 C6 -87.6(3) . . . . ?
N1 C2 C5 C6 27.6(3) . . . . ?
N1 C1 C6 C8 -116.5(3) . . . . ?
B1 C1 C6 C8 59.5(4) . . . . ?
N1 C1 C6 C7 120.3(3) . . . . ?
B1 C1 C6 C7 -63.7(4) . . . . ?
N1 C1 C6 C5 5.0(4) . . . . ?
B1 C1 C6 C5 -179.0(3) . . . . ?
C2 C5 C6 C1 -21.4(4) . . . . ?
C2 C5 C6 C8 102.5(3) . . . . ?
C2 C5 C6 C7 -136.9(3) . . . . ?
C1 N1 C9 C17 -98.6(4) . . . . ?
C2 N1 C9 C17 89.3(4) . . . . ?
C1 N1 C9 C10 81.4(4) . . . . ?
C2 N1 C9 C10 -90.7(3) . . . . ?
C17 C9 C10 C14 0.5(5) . . . . ?
N1 C9 C10 C14 -179.5(3) . . . . ?
C17 C9 C10 C11 177.6(3) . . . . ?
N1 C9 C10 C11 -2.3(4) . . . . ?
C14 C10 C11 C12 -45.8(4) . . . . ?
C9 C10 C11 C12 137.1(3) . . . . ?
C14 C10 C11 C13 78.4(4) . . . . ?
C9 C10 C11 C13 -98.8(4) . . . . ?
C9 C10 C14 C15 -0.9(5) . . . . ?
C11 C10 C14 C15 -178.3(3) . . . . ?
C10 C14 C15 C16 0.7(5) . . . . ?
C14 C15 C16 C17 0.0(5) . . . . ?
C15 C16 C17 C9 -0.4(5) . . . . ?
C15 C16 C17 C18 178.1(3) . . . . ?
C10 C9 C17 C16 0.2(5) . . . . ?
N1 C9 C17 C16 -179.9(3) . . . . ?
C10 C9 C17 C18 -178.2(3) . . . . ?
N1 C9 C17 C18 1.8(5) . . . . ?
C16 C17 C18 C20 66.2(4) . . . . ?
C9 C17 C18 C20 -115.5(4) . . . . ?
C16 C17 C18 C19 -55.2(4) . . . . ?
C9 C17 C18 C19 123.1(3) . . . . ?
C24 C22 C23 C24 -0.6(6) 2_556 . . . ?
C22 C23 C24 C22 0.6(7) . . . 2_556 ?

_refine_diff_density_max         0.577
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.119


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
