# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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).
# 
# 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_mo_mk_kk_phesemepybr_1ma_c_pl
_database_code_depnum_ccdc_archive 'CCDC 1589574'
_audit_update_record             
;
2017-12-06 deposited with the CCDC.
2018-03-12 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         'C12 H12 N Se, Br'
_chemical_formula_sum            'C12 H12 Br N Se'
_chemical_formula_weight         329.10

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'
Br Br -0.2901 2.4595 '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/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                   7.8322(4)
_cell_length_b                   13.3857(7)
_cell_length_c                   11.6240(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.186(2)
_cell_angle_gamma                90
_cell_volume                     1211.56(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.317
_cell_measurement_theta_max      27.494

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    6.364
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6862
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       'ω scans, φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28271
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.328
_diffrn_reflns_theta_max         27.638
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2810
_reflns_number_gt                2508
_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 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND 3.2 (Crystal Impact, 2015)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
;
 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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0175P)²+0.9325P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2810
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0195
_refine_ls_wR_factor_ref         0.0450
_refine_ls_wR_factor_gt          0.0435
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
Br Br 0.80450(3) 0.51726(2) 0.24728(2) 0.02547(6) Uani 1 1 d . . . . .
N N 0.16796(19) 0.34205(12) 0.45170(13) 0.0177(3) Uani 1 1 d . . . . .
Se Se 0.41611(2) 0.46763(2) 0.36223(2) 0.01926(6) Uani 1 1 d . . . . .
C1 C 0.2030(2) 0.44859(14) 0.43488(16) 0.0190(4) Uani 1 1 d . . . . .
H1A H 0.2130 0.4830 0.5107 0.023 Uiso 1 1 calc R U . . .
H1B H 0.1059 0.4789 0.3854 0.023 Uiso 1 1 calc R U . . .
C2 C 0.2579(3) 0.29253(16) 0.53898(18) 0.0255(4) Uani 1 1 d . . . . .
H2 H 0.3386 0.3273 0.5912 0.031 Uiso 1 1 calc R U . . .
C3 C 0.0528(3) 0.29529(16) 0.37613(18) 0.0259(4) Uani 1 1 d . . . . .
H3 H -0.0097 0.3319 0.3155 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2333(3) 0.19250(17) 0.5527(2) 0.0364(6) Uani 1 1 d . . . . .
H4 H 0.2961 0.1575 0.6146 0.044 Uiso 1 1 calc R U . . .
C5 C 0.0255(3) 0.19418(18) 0.3867(2) 0.0378(6) Uani 1 1 d . . . . .
H5 H -0.0548 0.1603 0.3334 0.045 Uiso 1 1 calc R U . . .
C6 C 0.1171(3) 0.14298(17) 0.4764(2) 0.0413(6) Uani 1 1 d . . . . .
H6 H 0.0995 0.0733 0.4852 0.050 Uiso 1 1 calc R U . . .
C7 C 0.3493(2) 0.37995(14) 0.23450(16) 0.0175(4) Uani 1 1 d . . . . .
C8 C 0.4106(3) 0.28292(14) 0.23756(18) 0.0225(4) Uani 1 1 d . . . . .
H8 H 0.4930 0.2620 0.2988 0.027 Uiso 1 1 calc R U . . .
C9 C 0.2317(2) 0.41176(16) 0.14380(17) 0.0232(4) Uani 1 1 d . . . . .
H9 H 0.1902 0.4785 0.1416 0.028 Uiso 1 1 calc R U . . .
C10 C 0.3514(3) 0.21642(16) 0.1509(2) 0.0289(5) Uani 1 1 d . . . . .
H10 H 0.3923 0.1496 0.1532 0.035 Uiso 1 1 calc R U . . .
C11 C 0.1756(3) 0.34493(18) 0.05653(18) 0.0301(5) Uani 1 1 d . . . . .
H11 H 0.0973 0.3664 -0.0068 0.036 Uiso 1 1 calc R U . . .
C12 C 0.2332(3) 0.24717(18) 0.06134(19) 0.0318(5) Uani 1 1 d . . . . .
H12 H 0.1912 0.2011 0.0028 0.038 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
N C3 1.344(2) . ?
N C2 1.346(3) . ?
N C1 1.469(2) . ?
Se C7 1.9205(19) . ?
Se C1 1.9668(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C4 1.365(3) . ?
C2 H2 0.9500 . ?
C3 C5 1.378(3) . ?
C3 H3 0.9500 . ?
C4 C6 1.372(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.384(3) . ?
C7 C9 1.390(3) . ?
C8 C10 1.386(3) . ?
C8 H8 0.9500 . ?
C9 C11 1.388(3) . ?
C9 H9 0.9500 . ?
C10 C12 1.379(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(3) . ?
C11 H11 0.9500 . ?
C12 H12 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
C3 N C2 121.55(18) . . ?
C3 N C1 119.14(16) . . ?
C2 N C1 119.23(16) . . ?
C7 Se C1 94.57(8) . . ?
N C1 Se 111.23(12) . . ?
N C1 H1A 109.4 . . ?
Se C1 H1A 109.4 . . ?
N C1 H1B 109.4 . . ?
Se C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N C2 C4 120.2(2) . . ?
N C2 H2 119.9 . . ?
C4 C2 H2 119.9 . . ?
N C3 C5 119.9(2) . . ?
N C3 H3 120.0 . . ?
C5 C3 H3 120.0 . . ?
C2 C4 C6 119.4(2) . . ?
C2 C4 H4 120.3 . . ?
C6 C4 H4 120.3 . . ?
C3 C5 C6 118.8(2) . . ?
C3 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C4 C6 C5 120.2(2) . . ?
C4 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C9 120.45(18) . . ?
C8 C7 Se 119.27(15) . . ?
C9 C7 Se 120.14(15) . . ?
C7 C8 C10 119.73(19) . . ?
C7 C8 H8 120.1 . . ?
C10 C8 H8 120.1 . . ?
C11 C9 C7 119.3(2) . . ?
C11 C9 H9 120.4 . . ?
C7 C9 H9 120.4 . . ?
C12 C10 C8 120.1(2) . . ?
C12 C10 H10 119.9 . . ?
C8 C10 H10 119.9 . . ?
C12 C11 C9 120.3(2) . . ?
C12 C11 H11 119.9 . . ?
C9 C11 H11 119.9 . . ?
C10 C12 C11 120.1(2) . . ?
C10 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?

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
C3 N C1 Se -100.20(17) . . . . ?
C2 N C1 Se 76.59(18) . . . . ?
C3 N C2 C4 -0.1(3) . . . . ?
C1 N C2 C4 -176.81(18) . . . . ?
C2 N C3 C5 -0.4(3) . . . . ?
C1 N C3 C5 176.31(18) . . . . ?
N C2 C4 C6 0.4(3) . . . . ?
N C3 C5 C6 0.6(3) . . . . ?
C2 C4 C6 C5 -0.2(3) . . . . ?
C3 C5 C6 C4 -0.3(3) . . . . ?
C9 C7 C8 C10 -1.4(3) . . . . ?
Se C7 C8 C10 174.28(15) . . . . ?
C8 C7 C9 C11 0.3(3) . . . . ?
Se C7 C9 C11 -175.32(15) . . . . ?
C7 C8 C10 C12 0.7(3) . . . . ?
C7 C9 C11 C12 1.5(3) . . . . ?
C8 C10 C12 C11 1.2(3) . . . . ?
C9 C11 C12 C10 -2.3(3) . . . . ?

_refine_diff_density_max         0.345
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.066


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform'
####################################################################### 
# 
# 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_mo_Max_Klauke_BSe1_0m-auto
_database_code_depnum_ccdc_archive 'CCDC 1589576'
_audit_update_record             
;
2017-12-06 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
N-methyl-N?[(phenylseleno)methylene)]-imidazolium tetraphenylborate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H20 B, C11 H13 N2 Se'
_chemical_formula_sum            'C35 H33 B N2 Se'
_chemical_formula_weight         571.40

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'
N N 0.0061 0.0033 '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'
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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   11.7606(7)
_cell_length_b                   30.594(2)
_cell_length_c                   15.8656(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.937(3)
_cell_angle_gamma                90
_cell_volume                     5707.6(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9916
_cell_measurement_theta_min      2.185
_cell_measurement_theta_max      24.963

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             2368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.343
_shelx_estimated_absorpt_T_min   0.948
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9118
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       'ω scans, φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91307
_diffrn_reflns_av_unetI/netI     0.1093
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.284
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             25946
_reflns_number_gt                17962
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_max     0.973
_reflns_Friedel_fraction_full    0.989

_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 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND 4.2.2 (Crystal Impact, 2016)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'


_refine_special_details          
;
 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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0170P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 6283 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         25946
_refine_ls_number_parameters     1409
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.0839
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.952
_refine_ls_shift/su_max          0.002
_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 0.23189(4) 0.71308(2) 0.65619(4) 0.03100(15) Uani 1 1 d . . . . .
C1 C 0.4742(4) 0.5500(2) 0.7429(4) 0.0426(16) Uani 1 1 d . . . . .
H1A H 0.5147 0.5471 0.6897 0.064 Uiso 1 1 calc R U . . .
H1B H 0.4516 0.5210 0.7628 0.064 Uiso 1 1 calc R U . . .
H1C H 0.5243 0.5638 0.7851 0.064 Uiso 1 1 calc R U . . .
C60 C -0.0997(4) 0.64101(18) 0.7103(3) 0.0203(12) Uani 1 1 d . . . . .
H60 H -0.1104 0.6130 0.7350 0.024 Uiso 1 1 calc R U . . .
N1 N 0.2561(3) 0.63053(14) 0.7380(2) 0.0214(10) Uani 1 1 d . . . . .
Se3 Se 0.72084(4) 0.27282(2) 0.57665(4) 0.03150(15) Uani 1 1 d . . . . .
C3 C 0.2071(4) 0.59992(18) 0.6845(3) 0.0255(13) Uani 1 1 d . . . . .
H3 H 0.1353 0.6022 0.6566 0.031 Uiso 1 1 calc R U . . .
N3 N 0.0313(3) 0.64021(15) 0.2519(2) 0.0216(10) Uani 1 1 d . . . . .
B3 B 0.8783(4) 0.3931(2) 0.1992(3) 0.0146(13) Uani 1 1 d . . . . .
Se4 Se 0.55484(4) 0.27998(2) 1.08533(4) 0.02923(15) Uani 1 1 d . . . . .
C4 C 0.3561(4) 0.61577(18) 0.7639(3) 0.0225(13) Uani 1 1 d . . . . .
H4 H 0.4072 0.6306 0.8009 0.027 Uiso 1 1 calc R U . . .
N4 N -0.0833(3) 0.58570(15) 0.2382(2) 0.0232(10) Uani 1 1 d . . . . .
B4 B 0.3989(4) 0.39010(19) 0.7022(3) 0.0141(12) Uani 1 1 d . . . . .
N2 N 0.3738(3) 0.57685(15) 0.7298(3) 0.0224(11) Uani 1 1 d . . . . .
Se2 Se 0.04401(4) 0.72496(2) 0.18035(4) 0.03802(18) Uani 1 1 d . . . . .
C2 C 0.2806(4) 0.56633(18) 0.6795(3) 0.0257(13) Uani 1 1 d . . . . .
H2 H 0.2704 0.5403 0.6475 0.031 Uiso 1 1 calc R U . . .
N5 N 0.7394(3) 0.35631(14) 0.5009(3) 0.0208(10) Uani 1 1 d . . . . .
C5 C 0.2129(4) 0.67403(18) 0.7541(3) 0.0316(14) Uani 1 1 d . . . . .
H5A H 0.2536 0.6866 0.8036 0.038 Uiso 1 1 calc R U . . .
H5B H 0.1312 0.6721 0.7677 0.038 Uiso 1 1 calc R U . . .
N6 N 0.8608(3) 0.40885(15) 0.5129(3) 0.0228(11) Uani 1 1 d . . . . .
C6 C 0.3945(4) 0.70629(19) 0.6513(3) 0.0243(13) Uani 1 1 d . . . . .
N7 N 0.5276(3) 0.36335(14) 1.0102(2) 0.0199(10) Uani 1 1 d . . . . .
C7 C 0.4380(4) 0.67099(18) 0.6079(3) 0.0271(13) Uani 1 1 d . . . . .
H7 H 0.3879 0.6517 0.5786 0.032 Uiso 1 1 calc R U . . .
C64 C -0.0647(4) 0.68624(17) 0.5926(3) 0.0188(12) Uani 1 1 d . . . . .
H64 H -0.0517 0.6902 0.5342 0.023 Uiso 1 1 calc R U . . .
N8 N 0.4068(3) 0.41588(15) 1.0217(3) 0.0228(11) Uani 1 1 d . . . . .
C8 C 0.5542(4) 0.6637(2) 0.6070(3) 0.0330(15) Uani 1 1 d . . . . .
H8 H 0.5846 0.6395 0.5775 0.040 Uiso 1 1 calc R U . . .
C63 C -0.0622(3) 0.72271(18) 0.6442(3) 0.0228(12) Uani 1 1 d . . . . .
H63 H -0.0483 0.7507 0.6204 0.027 Uiso 1 1 calc R U . . .
C9 C 0.6253(4) 0.6927(2) 0.6501(3) 0.0356(16) Uani 1 1 d . . . . .
H9 H 0.7051 0.6879 0.6508 0.043 Uiso 1 1 calc R U . . .
C65 C 0.0104(4) 0.59549(17) 0.4938(3) 0.0162(11) Uani 1 1 d . . . . .
C18 C 0.3636(3) 0.64896(18) 1.1080(3) 0.0151(12) Uani 1 1 d . . . . .
C15 C 0.4012(4) 0.49689(19) 1.2406(3) 0.0286(13) Uani 1 1 d . . . . .
H15 H 0.4049 0.4751 1.2833 0.034 Uiso 1 1 calc R U . . .
C20 C 0.3767(4) 0.68581(19) 1.2460(3) 0.0247(14) Uani 1 1 d . . . . .
H20 H 0.3904 0.6838 1.3051 0.030 Uiso 1 1 calc R U . . .
C10 C 0.5820(4) 0.7282(2) 0.6916(3) 0.0316(15) Uani 1 1 d . . . . .
H10 H 0.6320 0.7479 0.7199 0.038 Uiso 1 1 calc R U . . .
C62 C -0.0797(3) 0.71896(18) 0.7305(3) 0.0229(12) Uani 1 1 d . . . . .
H62 H -0.0786 0.7440 0.7659 0.028 Uiso 1 1 calc R U . . .
C19 C 0.3809(3) 0.64849(18) 1.1970(3) 0.0183(12) Uani 1 1 d . . . . .
H19 H 0.3960 0.6213 1.2239 0.022 Uiso 1 1 calc R U . . .
C11 C 0.4665(4) 0.7354(2) 0.6925(3) 0.0291(14) Uani 1 1 d . . . . .
H11 H 0.4366 0.7600 0.7211 0.035 Uiso 1 1 calc R U . . .
C12 C 0.3890(4) 0.56294(17) 1.1134(3) 0.0155(11) Uani 1 1 d . . . . .
C13 C 0.2962(4) 0.53768(17) 1.1360(3) 0.0223(12) Uani 1 1 d . . . . .
H13 H 0.2256 0.5427 1.1077 0.027 Uiso 1 1 calc R U . . .
C14 C 0.3009(4) 0.50555(18) 1.1978(3) 0.0259(13) Uani 1 1 d . . . . .
H14 H 0.2344 0.4894 1.2106 0.031 Uiso 1 1 calc R U . . .
C17 C 0.4904(4) 0.55318(17) 1.1582(3) 0.0215(12) Uani 1 1 d . . . . .
H17 H 0.5570 0.5694 1.1458 0.026 Uiso 1 1 calc R U . . .
C21 C 0.3528(4) 0.72619(19) 1.2100(3) 0.0222(13) Uani 1 1 d . . . . .
H21 H 0.3514 0.7520 1.2434 0.027 Uiso 1 1 calc R U . . .
C22 C 0.3311(4) 0.72780(19) 1.1248(3) 0.0234(13) Uani 1 1 d . . . . .
H22 H 0.3121 0.7550 1.0993 0.028 Uiso 1 1 calc R U . . .
C23 C 0.3364(4) 0.69073(18) 1.0755(3) 0.0195(13) Uani 1 1 d . . . . .
H23 H 0.3211 0.6934 1.0167 0.023 Uiso 1 1 calc R U . . .
C24 C 0.4900(4) 0.60884(17) 0.9881(3) 0.0149(11) Uani 1 1 d . . . . .
C16 C 0.4970(4) 0.52098(18) 1.2194(3) 0.0252(13) Uani 1 1 d . . . . .
H16 H 0.5676 0.5153 1.2472 0.030 Uiso 1 1 calc R U . . .
C25 C 0.5581(4) 0.57277(18) 0.9699(3) 0.0214(12) Uani 1 1 d . . . . .
H25 H 0.5420 0.5457 0.9965 0.026 Uiso 1 1 calc R U . . .
C26 C 0.6493(4) 0.5747(2) 0.9141(3) 0.0248(14) Uani 1 1 d . . . . .
H26 H 0.6934 0.5493 0.9038 0.030 Uiso 1 1 calc R U . . .
C27 C 0.6746(4) 0.6132(2) 0.8742(3) 0.0298(14) Uani 1 1 d . . . . .
H27 H 0.7365 0.6147 0.8366 0.036 Uiso 1 1 calc R U . . .
C28 C 0.6089(4) 0.64999(19) 0.8895(3) 0.0258(13) Uani 1 1 d . . . . .
H28 H 0.6245 0.6767 0.8615 0.031 Uiso 1 1 calc R U . . .
C29 C 0.5200(4) 0.64744(17) 0.9460(3) 0.0204(12) Uani 1 1 d . . . . .
H29 H 0.4773 0.6732 0.9566 0.024 Uiso 1 1 calc R U . . .
C30 C 0.2674(4) 0.59690(17) 0.9849(3) 0.0164(11) Uani 1 1 d . . . . .
C31 C 0.1678(4) 0.62132(18) 0.9819(3) 0.0207(12) Uani 1 1 d . . . . .
H31 H 0.1619 0.6461 1.0177 0.025 Uiso 1 1 calc R U . . .
C33 C 0.0801(4) 0.5749(2) 0.8768(3) 0.0306(15) Uani 1 1 d . . . . .
H33 H 0.0178 0.5677 0.8406 0.037 Uiso 1 1 calc R U . . .
C32 C 0.0753(4) 0.6109(2) 0.9283(3) 0.0312(14) Uani 1 1 d . . . . .
H32 H 0.0093 0.6288 0.9277 0.037 Uiso 1 1 calc R U . . .
C34 C 0.1763(4) 0.54943(18) 0.8784(3) 0.0264(13) Uani 1 1 d . . . . .
H34 H 0.1803 0.5242 0.8437 0.032 Uiso 1 1 calc R U . . .
C35 C 0.2685(4) 0.56056(17) 0.9311(3) 0.0227(12) Uani 1 1 d . . . . .
H35 H 0.3346 0.5427 0.9304 0.027 Uiso 1 1 calc R U . . .
C36 C -0.1822(5) 0.5576(2) 0.2502(4) 0.0434(17) Uani 1 1 d . . . . .
H36A H -0.2262 0.5557 0.1973 0.065 Uiso 1 1 calc R U . . .
H36B H -0.2300 0.5700 0.2943 0.065 Uiso 1 1 calc R U . . .
H36C H -0.1568 0.5283 0.2670 0.065 Uiso 1 1 calc R U . . .
C39 C -0.0657(4) 0.62316(18) 0.2774(3) 0.0222(12) Uani 1 1 d . . . . .
H39 H -0.1148 0.6359 0.3176 0.027 Uiso 1 1 calc R U . . .
C37 C 0.0059(4) 0.5783(2) 0.1848(3) 0.0306(14) Uani 1 1 d . . . . .
H37 H 0.0149 0.5538 0.1487 0.037 Uiso 1 1 calc R U . . .
C42 C -0.1997(4) 0.72643(19) 0.2035(3) 0.0317(13) Uani 1 1 d . . . . .
H42 H -0.1852 0.7489 0.2436 0.038 Uiso 1 1 calc R U . . .
C38 C 0.0776(4) 0.61211(19) 0.1936(3) 0.0278(14) Uani 1 1 d . . . . .
H38 H 0.1472 0.6160 0.1650 0.033 Uiso 1 1 calc R U . . .
C40 C 0.0712(4) 0.68389(19) 0.2741(3) 0.0310(14) Uani 1 1 d . . . . .
H40A H 0.1536 0.6828 0.2879 0.037 Uiso 1 1 calc R U . . .
H40B H 0.0310 0.6943 0.3247 0.037 Uiso 1 1 calc R U . . .
C53 C -0.2127(4) 0.60541(16) 0.4955(3) 0.0166(11) Uani 1 1 d . . . . .
C41 C -0.1112(4) 0.70780(19) 0.1598(3) 0.0229(12) Uani 1 1 d . . . . .
C43 C -0.3089(4) 0.7122(2) 0.1883(3) 0.0331(15) Uani 1 1 d . . . . .
H43 H -0.3699 0.7253 0.2176 0.040 Uiso 1 1 calc R U . . .
C44 C -0.3311(4) 0.6795(2) 0.1316(3) 0.0328(15) Uani 1 1 d . . . . .
H44 H -0.4069 0.6697 0.1225 0.039 Uiso 1 1 calc R U . . .
C45 C -0.2435(4) 0.6607(2) 0.0877(3) 0.0326(15) Uani 1 1 d . . . . .
H45 H -0.2588 0.6380 0.0482 0.039 Uiso 1 1 calc R U . . .
C46 C -0.1336(4) 0.6750(2) 0.1015(3) 0.0282(15) Uani 1 1 d . . . . .
H46 H -0.0730 0.6624 0.0709 0.034 Uiso 1 1 calc R U . . .
C47 C -0.1065(4) 0.55676(16) 0.6183(3) 0.0162(11) Uani 1 1 d . . . . .
C48 C -0.0147(4) 0.52872(17) 0.6339(3) 0.0204(12) Uani 1 1 d . . . . .
H48 H 0.0533 0.5330 0.6034 0.024 Uiso 1 1 calc R U . . .
C49 C -0.0186(4) 0.49489(18) 0.6918(3) 0.0250(13) Uani 1 1 d . . . . .
H49 H 0.0468 0.4772 0.7015 0.030 Uiso 1 1 calc R U . . .
C50 C -0.1173(4) 0.48666(19) 0.7358(3) 0.0271(13) Uani 1 1 d . . . . .
H50 H -0.1204 0.4635 0.7757 0.033 Uiso 1 1 calc R U . . .
C51 C -0.2115(4) 0.51290(19) 0.7203(3) 0.0262(13) Uani 1 1 d . . . . .
H51 H -0.2806 0.5074 0.7486 0.031 Uiso 1 1 calc R U . . .
C52 C -0.2048(4) 0.54714(17) 0.6635(3) 0.0200(12) Uani 1 1 d . . . . .
H52 H -0.2700 0.5650 0.6548 0.024 Uiso 1 1 calc R U . . .
C66 C 0.1041(4) 0.62341(18) 0.4893(3) 0.0228(12) Uani 1 1 d . . . . .
H66 H 0.1070 0.6484 0.5248 0.027 Uiso 1 1 calc R U . . .
C54 C -0.2829(4) 0.5697(2) 0.4762(3) 0.0242(13) Uani 1 1 d . . . . .
H54 H -0.2668 0.5424 0.5025 0.029 Uiso 1 1 calc R U . . .
C55 C -0.3756(4) 0.5723(2) 0.4200(3) 0.0265(13) Uani 1 1 d . . . . .
H55 H -0.4203 0.5470 0.4088 0.032 Uiso 1 1 calc R U . . .
C56 C -0.4022(4) 0.6112(2) 0.3809(3) 0.0328(15) Uani 1 1 d . . . . .
H56 H -0.4657 0.6134 0.3434 0.039 Uiso 1 1 calc R U . . .
C57 C -0.3338(4) 0.64719(19) 0.3978(3) 0.0301(14) Uani 1 1 d . . . . .
H57 H -0.3495 0.6742 0.3704 0.036 Uiso 1 1 calc R U . . .
C61 C -0.0989(4) 0.67769(18) 0.7630(3) 0.0225(12) Uani 1 1 d . . . . .
H61 H -0.1116 0.6742 0.8216 0.027 Uiso 1 1 calc R U . . .
C58 C -0.2423(4) 0.64412(17) 0.4544(3) 0.0211(12) Uani 1 1 d . . . . .
H58 H -0.1981 0.6695 0.4655 0.025 Uiso 1 1 calc R U . . .
C59 C -0.0854(3) 0.64353(17) 0.6218(3) 0.0162(11) Uani 1 1 d . . . . .
C71 C 0.9613(4) 0.4357(2) 0.4992(4) 0.0393(16) Uani 1 1 d . . . . .
H71A H 0.9899 0.4303 0.4425 0.059 Uiso 1 1 calc R U . . .
H71B H 1.0202 0.4283 0.5411 0.059 Uiso 1 1 calc R U . . .
H71C H 0.9411 0.4667 0.5047 0.059 Uiso 1 1 calc R U . . .
C67 C 0.1945(4) 0.6157(2) 0.4340(3) 0.0306(14) Uani 1 1 d . . . . .
H67 H 0.2566 0.6355 0.4327 0.037 Uiso 1 1 calc R U . . .
C78 C 1.0191(4) 0.3331(2) 0.6612(3) 0.0347(15) Uani 1 1 d . . . . .
H78 H 1.0391 0.3561 0.6989 0.042 Uiso 1 1 calc R U . . .
C72 C 0.8394(4) 0.37142(19) 0.4747(3) 0.0218(13) Uani 1 1 d . . . . .
H72 H 0.8872 0.3575 0.4351 0.026 Uiso 1 1 calc R U . . .
C81 C 0.9616(4) 0.26610(18) 0.5521(3) 0.0265(13) Uani 1 1 d . . . . .
H81 H 0.9419 0.2431 0.5144 0.032 Uiso 1 1 calc R U . . .
C73 C 0.7722(4) 0.41852(19) 0.5650(3) 0.0272(13) Uani 1 1 d . . . . .
H73 H 0.7655 0.4438 0.5993 0.033 Uiso 1 1 calc R U . . .
C74 C 0.6965(4) 0.38556(18) 0.5583(3) 0.0244(13) Uani 1 1 d . . . . .
H74 H 0.6269 0.3830 0.5876 0.029 Uiso 1 1 calc R U . . .
C76 C 0.8775(4) 0.28764(18) 0.5944(3) 0.0226(13) Uani 1 1 d . . . . .
C82 C 0.9936(4) 0.39008(17) 0.2607(3) 0.0157(11) Uani 1 1 d . . . . .
C77 C 0.9066(4) 0.32139(19) 0.6500(3) 0.0301(14) Uani 1 1 d . . . . .
H77 H 0.8490 0.3362 0.6800 0.036 Uiso 1 1 calc R U . . .
C83 C 1.0292(4) 0.35189(18) 0.3025(3) 0.0207(12) Uani 1 1 d . . . . .
H83 H 0.9866 0.3259 0.2932 0.025 Uiso 1 1 calc R U . . .
C79 C 1.1026(4) 0.3114(2) 0.6176(3) 0.0333(15) Uani 1 1 d . . . . .
H79 H 1.1799 0.3198 0.6247 0.040 Uiso 1 1 calc R U . . .
C68 C 0.1938(4) 0.5798(2) 0.3821(3) 0.0316(15) Uani 1 1 d . . . . .
H68 H 0.2554 0.5744 0.3455 0.038 Uiso 1 1 calc R U . . .
C80 C 1.0746(4) 0.2775(2) 0.5637(3) 0.0288(13) Uani 1 1 d . . . . .
H80 H 1.1324 0.2621 0.5349 0.035 Uiso 1 1 calc R U . . .
C69 C 0.1019(4) 0.55145(19) 0.3840(3) 0.0275(13) Uani 1 1 d . . . . .
H69 H 0.0995 0.5265 0.3483 0.033 Uiso 1 1 calc R U . . .
C86 C 1.1564(4) 0.42536(19) 0.3322(3) 0.0255(13) Uani 1 1 d . . . . .
H86 H 1.1995 0.4512 0.3421 0.031 Uiso 1 1 calc R U . . .
C70 C 0.0128(4) 0.55984(18) 0.4388(3) 0.0223(13) Uani 1 1 d . . . . .
H70 H -0.0498 0.5402 0.4387 0.027 Uiso 1 1 calc R U . . .
C84 C 1.1234(4) 0.34999(19) 0.3568(3) 0.0253(13) Uani 1 1 d . . . . .
H84 H 1.1429 0.3233 0.3839 0.030 Uiso 1 1 calc R U . . .
C85 C 1.1883(4) 0.38698(19) 0.3710(3) 0.0266(13) Uani 1 1 d . . . . .
H85 H 1.2538 0.3859 0.4069 0.032 Uiso 1 1 calc R U . . .
C87 C 1.0615(4) 0.42681(18) 0.2786(3) 0.0210(12) Uani 1 1 d . . . . .
H87 H 1.0417 0.4539 0.2529 0.025 Uiso 1 1 calc R U . . .
C88 C 0.8860(4) 0.43592(17) 0.1378(3) 0.0172(11) Uani 1 1 d . . . . .
C89 C 0.9840(4) 0.44558(18) 0.0913(3) 0.0221(12) Uani 1 1 d . . . . .
H89 H 1.0497 0.4280 0.1003 0.027 Uiso 1 1 calc R U . . .
C90 C 0.9897(4) 0.47947(18) 0.0330(3) 0.0257(13) Uani 1 1 d . . . . .
H90 H 1.0583 0.4849 0.0041 0.031 Uiso 1 1 calc R U . . .
C75 C 0.6945(4) 0.31346(18) 0.4818(3) 0.0275(13) Uani 1 1 d . . . . .
H75A H 0.7315 0.3019 0.4308 0.033 Uiso 1 1 calc R U . . .
H75B H 0.6119 0.3157 0.4698 0.033 Uiso 1 1 calc R U . . .
C91 C 0.8945(4) 0.50535(18) 0.0172(3) 0.0271(13) Uani 1 1 d . . . . .
H91 H 0.8972 0.5283 -0.0230 0.032 Uiso 1 1 calc R U . . .
C92 C 0.7962(4) 0.49718(18) 0.0606(3) 0.0251(13) Uani 1 1 d . . . . .
H92 H 0.7306 0.5146 0.0505 0.030 Uiso 1 1 calc R U . . .
C93 C 0.7930(4) 0.46343(16) 0.1193(3) 0.0191(11) Uani 1 1 d . . . . .
H93 H 0.7242 0.4587 0.1485 0.023 Uiso 1 1 calc R U . . .
C96 C 0.5823(4) 0.3787(2) 0.3173(3) 0.0289(14) Uani 1 1 d . . . . .
H96 H 0.5196 0.3591 0.3171 0.035 Uiso 1 1 calc R U . . .
C97 C 0.5818(4) 0.4150(2) 0.3686(3) 0.0307(15) Uani 1 1 d . . . . .
H97 H 0.5197 0.4205 0.4047 0.037 Uiso 1 1 calc R U . . .
C94 C 0.7686(4) 0.39817(18) 0.2622(3) 0.0165(12) Uani 1 1 d . . . . .
C98 C 0.6722(4) 0.44308(19) 0.3668(3) 0.0283(13) Uani 1 1 d . . . . .
H98 H 0.6726 0.4686 0.4009 0.034 Uiso 1 1 calc R U . . .
C99 C 0.7636(4) 0.43435(17) 0.3150(3) 0.0211(12) Uani 1 1 d . . . . .
H99 H 0.8259 0.4541 0.3157 0.025 Uiso 1 1 calc R U . . .
C101 C 0.8535(4) 0.30667(18) 0.1690(3) 0.0203(12) Uani 1 1 d . . . . .
H101 H 0.8409 0.3033 0.2277 0.024 Uiso 1 1 calc R U . . .
C102 C 0.8563(4) 0.2695(2) 0.1193(3) 0.0251(13) Uani 1 1 d . . . . .
H102 H 0.8468 0.2415 0.1445 0.030 Uiso 1 1 calc R U . . .
C103 C 0.8727(3) 0.2726(2) 0.0331(3) 0.0239(13) Uani 1 1 d . . . . .
H103 H 0.8768 0.2472 -0.0011 0.029 Uiso 1 1 calc R U . . .
C104 C 0.8828(4) 0.31355(19) -0.0010(3) 0.0236(13) Uani 1 1 d . . . . .
H104 H 0.8910 0.3166 -0.0602 0.028 Uiso 1 1 calc R U . . .
C105 C 0.8813(4) 0.35076(18) 0.0495(3) 0.0183(12) Uani 1 1 d . . . . .
H105 H 0.8893 0.3785 0.0234 0.022 Uiso 1 1 calc R U . . .
C106 C 0.3036(5) 0.4422(2) 1.0108(4) 0.0424(16) Uani 1 1 d . . . . .
H10A H 0.2737 0.4387 0.9532 0.064 Uiso 1 1 calc R U . . .
H10B H 0.3217 0.4731 1.0210 0.064 Uiso 1 1 calc R U . . .
H10C H 0.2464 0.4325 1.0509 0.064 Uiso 1 1 calc R U . . .
C123 C 0.3875(4) 0.43203(16) 0.6379(3) 0.0174(11) Uani 1 1 d . . . . .
C122 C 0.3880(4) 0.34657(17) 0.5544(3) 0.0179(11) Uani 1 1 d . . . . .
H122 H 0.3721 0.3739 0.5284 0.021 Uiso 1 1 calc R U . . .
C121 C 0.3884(4) 0.30945(19) 0.5045(3) 0.0238(13) Uani 1 1 d . . . . .
H121 H 0.3711 0.3119 0.4460 0.029 Uiso 1 1 calc R U . . .
C107 C 0.4994(4) 0.42611(18) 1.0728(3) 0.0243(13) Uani 1 1 d . . . . .
H107 H 0.5082 0.4515 1.1067 0.029 Uiso 1 1 calc R U . . .
C124 C 0.4817(4) 0.45765(16) 0.6155(3) 0.0185(12) Uani 1 1 d . . . . .
H124 H 0.5520 0.4530 0.6444 0.022 Uiso 1 1 calc R U . . .
C108 C 0.5747(4) 0.39321(18) 1.0654(3) 0.0239(13) Uani 1 1 d . . . . .
H108 H 0.6467 0.3910 1.0931 0.029 Uiso 1 1 calc R U . . .
C125 C 0.4764(4) 0.48951(18) 0.5529(3) 0.0257(13) Uani 1 1 d . . . . .
H125 H 0.5428 0.5055 0.5389 0.031 Uiso 1 1 calc R U . . .
C109 C 0.4259(4) 0.37841(18) 0.9847(3) 0.0222(12) Uani 1 1 d . . . . .
H109 H 0.3757 0.3642 0.9460 0.027 Uiso 1 1 calc R U . . .
C126 C 0.3743(4) 0.49788(19) 0.5109(3) 0.0273(14) Uani 1 1 d . . . . .
H126 H 0.3704 0.5196 0.4681 0.033 Uiso 1 1 calc R U . . .
C95 C 0.6750(4) 0.37063(18) 0.2655(3) 0.0227(12) Uani 1 1 d . . . . .
H95 H 0.6739 0.3452 0.2311 0.027 Uiso 1 1 calc R U . . .
C110 C 0.5728(4) 0.32078(17) 0.9907(3) 0.0266(13) Uani 1 1 d . . . . .
H11A H 0.6545 0.3235 0.9776 0.032 Uiso 1 1 calc R U . . .
H11B H 0.5329 0.3090 0.9402 0.032 Uiso 1 1 calc R U . . .
C127 C 0.2789(4) 0.47457(18) 0.5313(3) 0.0257(13) Uani 1 1 d . . . . .
H127 H 0.2086 0.4802 0.5032 0.031 Uiso 1 1 calc R U . . .
C111 C 0.3939(4) 0.28957(17) 1.0950(3) 0.0213(12) Uani 1 1 d . . . . .
C112 C 0.3161(4) 0.26438(18) 1.0499(3) 0.0269(13) Uani 1 1 d . . . . .
H112 H 0.3415 0.2412 1.0150 0.032 Uiso 1 1 calc R U . . .
C128 C 0.2861(4) 0.44243(18) 0.5939(3) 0.0212(12) Uani 1 1 d . . . . .
H128 H 0.2190 0.4268 0.6074 0.025 Uiso 1 1 calc R U . . .
C113 C 0.2013(4) 0.2732(2) 1.0562(3) 0.0331(14) Uani 1 1 d . . . . .
H113 H 0.1476 0.2559 1.0257 0.040 Uiso 1 1 calc R U . . .
C129 C 0.2864(4) 0.38617(17) 0.7636(3) 0.0159(11) Uani 1 1 d . . . . .
C114 C 0.1645(4) 0.3064(2) 1.1055(3) 0.0334(15) Uani 1 1 d . . . . .
H114 H 0.0853 0.3123 1.1089 0.040 Uiso 1 1 calc R U . . .
C130 C 0.2559(4) 0.34713(17) 0.8038(3) 0.0186(11) Uani 1 1 d . . . . .
H130 H 0.2983 0.3214 0.7927 0.022 Uiso 1 1 calc R U . . .
C115 C 0.2411(4) 0.3320(2) 1.1508(3) 0.0323(15) Uani 1 1 d . . . . .
H115 H 0.2148 0.3553 1.1848 0.039 Uiso 1 1 calc R U . . .
C131 C 0.1653(4) 0.34486(19) 0.8594(3) 0.0260(13) Uani 1 1 d . . . . .
H131 H 0.1479 0.3179 0.8858 0.031 Uiso 1 1 calc R U . . .
C100 C 0.8685(3) 0.34908(18) 0.1375(3) 0.0160(12) Uani 1 1 d . . . . .
C116 C 0.3563(4) 0.3232(2) 1.1463(3) 0.0248(14) Uani 1 1 d . . . . .
H116 H 0.4094 0.3401 1.1782 0.030 Uiso 1 1 calc R U . . .
C132 C 0.1008(4) 0.3814(2) 0.8765(3) 0.0289(14) Uani 1 1 d . . . . .
H132 H 0.0391 0.3798 0.9143 0.035 Uiso 1 1 calc R U . . .
C133 C 0.1278(4) 0.42009(19) 0.8377(3) 0.0235(13) Uani 1 1 d . . . . .
H133 H 0.0841 0.4455 0.8485 0.028 Uiso 1 1 calc R U . . .
C134 C 0.2192(4) 0.42230(18) 0.7826(3) 0.0189(12) Uani 1 1 d . . . . .
H134 H 0.2362 0.4495 0.7570 0.023 Uiso 1 1 calc R U . . .
C135 C 0.5104(4) 0.39751(17) 0.7651(3) 0.0169(11) Uani 1 1 d . . . . .
C136 C 0.6094(4) 0.37196(18) 0.7679(3) 0.0219(12) Uani 1 1 d . . . . .
H136 H 0.6144 0.3470 0.7326 0.026 Uiso 1 1 calc R U . . .
C137 C 0.7014(4) 0.38254(19) 0.8218(3) 0.0261(13) Uani 1 1 d . . . . .
H137 H 0.7669 0.3644 0.8222 0.031 Uiso 1 1 calc R U . . .
C138 C 0.6989(4) 0.41817(18) 0.8734(3) 0.0258(13) Uani 1 1 d . . . . .
H138 H 0.7623 0.4252 0.9088 0.031 Uiso 1 1 calc R U . . .
C139 C 0.6016(4) 0.44404(18) 0.8733(3) 0.0258(13) Uani 1 1 d . . . . .
H139 H 0.5975 0.4689 0.9091 0.031 Uiso 1 1 calc R U . . .
C140 C 0.5107(4) 0.43326(17) 0.8206(3) 0.0190(12) Uani 1 1 d . . . . .
H140 H 0.4447 0.4511 0.8221 0.023 Uiso 1 1 calc R U . . .
C117 C 0.4100(3) 0.34568(17) 0.6425(3) 0.0156(11) Uani 1 1 d . . . . .
C118 C 0.4371(4) 0.30449(17) 0.6736(3) 0.0189(12) Uani 1 1 d . . . . .
H118 H 0.4556 0.3019 0.7319 0.023 Uiso 1 1 calc R U . . .
C119 C 0.4389(3) 0.26702(17) 0.6249(3) 0.0211(12) Uani 1 1 d . . . . .
H119 H 0.4575 0.2397 0.6502 0.025 Uiso 1 1 calc R U . . .
C120 C 0.4136(4) 0.26901(18) 0.5384(3) 0.0233(12) Uani 1 1 d . . . . .
H120 H 0.4137 0.2435 0.5043 0.028 Uiso 1 1 calc R U . . .
B1 B 0.3782(4) 0.6051(2) 1.0498(4) 0.0182(14) Uani 1 1 d . . . . .
B2 B -0.0979(4) 0.60098(19) 0.5586(3) 0.0164(13) 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 C6 1.926(5) . ?
Se1 C5 1.976(5) . ?
C1 N2 1.451(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C60 C61 1.400(7) . ?
C60 C59 1.419(6) . ?
C60 H60 0.9500 . ?
N1 C4 1.319(6) . ?
N1 C3 1.383(6) . ?
N1 C5 1.449(6) . ?
Se3 C76 1.914(5) . ?
Se3 C75 1.972(5) . ?
C3 C2 1.346(7) . ?
C3 H3 0.9500 . ?
N3 C39 1.324(6) . ?
N3 C38 1.381(6) . ?
N3 C40 1.458(7) . ?
B3 C88 1.634(8) . ?
B3 C94 1.652(7) . ?
B3 C82 1.660(7) . ?
B3 C100 1.669(8) . ?
Se4 C111 1.924(4) . ?
Se4 C110 1.967(5) . ?
C4 N2 1.325(6) . ?
C4 H4 0.9500 . ?
N4 C39 1.319(6) . ?
N4 C37 1.378(6) . ?
N4 C36 1.461(6) . ?
B4 C123 1.642(7) . ?
B4 C135 1.650(7) . ?
B4 C129 1.660(7) . ?
B4 C117 1.663(7) . ?
N2 C2 1.383(6) . ?
Se2 C41 1.922(4) . ?
Se2 C40 1.969(5) . ?
C2 H2 0.9500 . ?
N5 C72 1.336(6) . ?
N5 C74 1.379(6) . ?
N5 C75 1.443(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
N6 C72 1.318(7) . ?
N6 C73 1.372(6) . ?
N6 C71 1.458(6) . ?
C6 C7 1.383(7) . ?
C6 C11 1.385(7) . ?
N7 C109 1.338(6) . ?
N7 C108 1.376(6) . ?
N7 C110 1.442(6) . ?
C7 C8 1.385(6) . ?
C7 H7 0.9500 . ?
C64 C63 1.384(7) . ?
C64 C59 1.409(7) . ?
C64 H64 0.9500 . ?
N8 C109 1.309(6) . ?
N8 C107 1.383(6) . ?
N8 C106 1.464(6) . ?
C8 C9 1.392(8) . ?
C8 H8 0.9500 . ?
C63 C62 1.393(6) . ?
C63 H63 0.9500 . ?
C9 C10 1.370(8) . ?
C9 H9 0.9500 . ?
C65 C66 1.397(7) . ?
C65 C70 1.398(7) . ?
C65 B2 1.657(7) . ?
C18 C23 1.413(7) . ?
C18 C19 1.424(6) . ?
C18 B1 1.639(8) . ?
C15 C14 1.377(7) . ?
C15 C16 1.392(7) . ?
C15 H15 0.9500 . ?
C20 C19 1.383(7) . ?
C20 C21 1.388(7) . ?
C20 H20 0.9500 . ?
C10 C11 1.376(6) . ?
C10 H10 0.9500 . ?
C62 C61 1.384(7) . ?
C62 H62 0.9500 . ?
C19 H19 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.389(6) . ?
C12 C17 1.410(6) . ?
C12 B1 1.641(8) . ?
C13 C14 1.389(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C17 C16 1.385(7) . ?
C17 H17 0.9500 . ?
C21 C22 1.372(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(7) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.396(7) . ?
C24 C29 1.405(7) . ?
C24 B1 1.656(7) . ?
C16 H16 0.9500 . ?
C25 C26 1.403(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.372(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(6) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.390(6) . ?
C30 C35 1.402(7) . ?
C30 B1 1.666(7) . ?
C31 C32 1.407(7) . ?
C31 H31 0.9500 . ?
C33 C32 1.373(8) . ?
C33 C34 1.374(7) . ?
C33 H33 0.9500 . ?
C32 H32 0.9500 . ?
C34 C35 1.400(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C39 H39 0.9500 . ?
C37 C38 1.341(7) . ?
C37 H37 0.9500 . ?
C42 C43 1.374(7) . ?
C42 C41 1.383(7) . ?
C42 H42 0.9500 . ?
C38 H38 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C53 C58 1.393(6) . ?
C53 C54 1.400(7) . ?
C53 B2 1.673(7) . ?
C41 C46 1.386(7) . ?
C43 C44 1.366(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.379(7) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.398(6) . ?
C47 C52 1.402(6) . ?
C47 B2 1.656(7) . ?
C48 C49 1.385(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.388(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.387(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.385(7) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C66 C67 1.410(6) . ?
C66 H66 0.9500 . ?
C54 C55 1.399(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.377(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.387(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.394(6) . ?
C57 H57 0.9500 . ?
C61 H61 0.9500 . ?
C58 H58 0.9500 . ?
C59 B2 1.649(7) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C67 C68 1.373(8) . ?
C67 H67 0.9500 . ?
C78 C77 1.380(7) . ?
C78 C79 1.382(7) . ?
C78 H78 0.9500 . ?
C72 H72 0.9500 . ?
C81 C76 1.372(6) . ?
C81 C80 1.383(6) . ?
C81 H81 0.9500 . ?
C73 C74 1.349(7) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C76 C77 1.397(7) . ?
C82 C83 1.404(7) . ?
C82 C87 1.404(7) . ?
C77 H77 0.9500 . ?
C83 C84 1.393(6) . ?
C83 H83 0.9500 . ?
C79 C80 1.380(8) . ?
C79 H79 0.9500 . ?
C68 C69 1.387(7) . ?
C68 H68 0.9500 . ?
C80 H80 0.9500 . ?
C69 C70 1.396(6) . ?
C69 H69 0.9500 . ?
C86 C85 1.375(7) . ?
C86 C87 1.394(6) . ?
C86 H86 0.9500 . ?
C70 H70 0.9500 . ?
C84 C85 1.382(7) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C87 H87 0.9500 . ?
C88 C93 1.407(6) . ?
C88 C89 1.410(6) . ?
C89 C90 1.392(7) . ?
C89 H89 0.9500 . ?
C90 C91 1.390(7) . ?
C90 H90 0.9500 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C91 C92 1.378(7) . ?
C91 H91 0.9500 . ?
C92 C93 1.391(7) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C96 C97 1.378(8) . ?
C96 C95 1.398(6) . ?
C96 H96 0.9500 . ?
C97 C98 1.368(8) . ?
C97 H97 0.9500 . ?
C94 C95 1.388(6) . ?
C94 C99 1.390(7) . ?
C98 C99 1.389(6) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
C101 C102 1.386(7) . ?
C101 C100 1.403(7) . ?
C101 H101 0.9500 . ?
C102 C103 1.387(7) . ?
C102 H102 0.9500 . ?
C103 C104 1.371(8) . ?
C103 H103 0.9500 . ?
C104 C105 1.392(7) . ?
C104 H104 0.9500 . ?
C105 C100 1.408(7) . ?
C105 H105 0.9500 . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
C123 C124 1.407(6) . ?
C123 C128 1.410(6) . ?
C122 C121 1.384(7) . ?
C122 C117 1.418(6) . ?
C122 H122 0.9500 . ?
C121 C120 1.379(7) . ?
C121 H121 0.9500 . ?
C107 C108 1.347(7) . ?
C107 H107 0.9500 . ?
C124 C125 1.392(7) . ?
C124 H124 0.9500 . ?
C108 H108 0.9500 . ?
C125 C126 1.388(7) . ?
C125 H125 0.9500 . ?
C109 H109 0.9500 . ?
C126 C127 1.373(7) . ?
C126 H126 0.9500 . ?
C95 H95 0.9500 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C127 C128 1.398(7) . ?
C127 H127 0.9500 . ?
C111 C112 1.385(7) . ?
C111 C116 1.388(7) . ?
C112 C113 1.383(6) . ?
C112 H112 0.9500 . ?
C128 H128 0.9500 . ?
C113 C114 1.358(8) . ?
C113 H113 0.9500 . ?
C129 C134 1.395(7) . ?
C129 C130 1.403(7) . ?
C114 C115 1.385(7) . ?
C114 H114 0.9500 . ?
C130 C131 1.396(6) . ?
C130 H130 0.9500 . ?
C115 C116 1.384(6) . ?
C115 H115 0.9500 . ?
C131 C132 1.380(7) . ?
C131 H131 0.9500 . ?
C116 H116 0.9500 . ?
C132 C133 1.375(7) . ?
C132 H132 0.9500 . ?
C133 C134 1.399(6) . ?
C133 H133 0.9500 . ?
C134 H134 0.9500 . ?
C135 C136 1.403(6) . ?
C135 C140 1.404(7) . ?
C136 C137 1.405(6) . ?
C136 H136 0.9500 . ?
C137 C138 1.364(7) . ?
C137 H137 0.9500 . ?
C138 C139 1.391(7) . ?
C138 H138 0.9500 . ?
C139 C140 1.386(6) . ?
C139 H139 0.9500 . ?
C140 H140 0.9500 . ?
C117 C118 1.388(7) . ?
C118 C119 1.383(7) . ?
C118 H118 0.9500 . ?
C119 C120 1.400(6) . ?
C119 H119 0.9500 . ?
C120 H120 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
C6 Se1 C5 95.3(2) . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C61 C60 C59 123.2(5) . . ?
C61 C60 H60 118.4 . . ?
C59 C60 H60 118.4 . . ?
C4 N1 C3 108.6(4) . . ?
C4 N1 C5 125.0(4) . . ?
C3 N1 C5 125.9(4) . . ?
C76 Se3 C75 95.8(2) . . ?
C2 C3 N1 107.0(4) . . ?
C2 C3 H3 126.5 . . ?
N1 C3 H3 126.5 . . ?
C39 N3 C38 108.1(4) . . ?
C39 N3 C40 124.3(4) . . ?
C38 N3 C40 127.1(4) . . ?
C88 B3 C94 109.7(4) . . ?
C88 B3 C82 110.0(4) . . ?
C94 B3 C82 106.8(4) . . ?
C88 B3 C100 107.5(4) . . ?
C94 B3 C100 112.5(4) . . ?
C82 B3 C100 110.3(4) . . ?
C111 Se4 C110 94.7(2) . . ?
N1 C4 N2 109.0(4) . . ?
N1 C4 H4 125.5 . . ?
N2 C4 H4 125.5 . . ?
C39 N4 C37 108.5(4) . . ?
C39 N4 C36 124.7(4) . . ?
C37 N4 C36 126.8(5) . . ?
C123 B4 C135 108.9(4) . . ?
C123 B4 C129 111.3(4) . . ?
C135 B4 C129 106.7(4) . . ?
C123 B4 C117 106.9(4) . . ?
C135 B4 C117 112.8(4) . . ?
C129 B4 C117 110.2(4) . . ?
C4 N2 C2 108.4(4) . . ?
C4 N2 C1 125.7(4) . . ?
C2 N2 C1 125.9(5) . . ?
C41 Se2 C40 95.5(2) . . ?
C3 C2 N2 107.0(5) . . ?
C3 C2 H2 126.5 . . ?
N2 C2 H2 126.5 . . ?
C72 N5 C74 108.4(4) . . ?
C72 N5 C75 124.7(4) . . ?
C74 N5 C75 126.2(4) . . ?
N1 C5 Se1 111.8(3) . . ?
N1 C5 H5A 109.3 . . ?
Se1 C5 H5A 109.3 . . ?
N1 C5 H5B 109.3 . . ?
Se1 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
C72 N6 C73 108.9(4) . . ?
C72 N6 C71 124.7(4) . . ?
C73 N6 C71 126.4(5) . . ?
C7 C6 C11 120.6(5) . . ?
C7 C6 Se1 118.7(4) . . ?
C11 C6 Se1 120.7(4) . . ?
C109 N7 C108 108.2(4) . . ?
C109 N7 C110 125.2(4) . . ?
C108 N7 C110 126.2(4) . . ?
C6 C7 C8 120.2(5) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C63 C64 C59 123.7(5) . . ?
C63 C64 H64 118.1 . . ?
C59 C64 H64 118.1 . . ?
C109 N8 C107 108.8(4) . . ?
C109 N8 C106 125.2(4) . . ?
C107 N8 C106 126.0(5) . . ?
C7 C8 C9 118.6(5) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C64 C63 C62 120.9(5) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C10 C9 C8 121.0(5) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C66 C65 C70 114.9(4) . . ?
C66 C65 B2 125.7(5) . . ?
C70 C65 B2 119.3(4) . . ?
C23 C18 C19 113.5(5) . . ?
C23 C18 B1 124.0(4) . . ?
C19 C18 B1 122.4(5) . . ?
C14 C15 C16 118.0(5) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
C19 C20 C21 120.8(5) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C9 C10 C11 120.5(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C61 C62 C63 118.0(5) . . ?
C61 C62 H62 121.0 . . ?
C63 C62 H62 121.0 . . ?
C20 C19 C18 123.0(5) . . ?
C20 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
C10 C11 C6 119.2(5) . . ?
C10 C11 H11 120.4 . . ?
C6 C11 H11 120.4 . . ?
C13 C12 C17 114.4(5) . . ?
C13 C12 B1 122.9(4) . . ?
C17 C12 B1 122.2(4) . . ?
C14 C13 C12 123.6(5) . . ?
C14 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
C15 C14 C13 120.5(5) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C17 C12 122.8(5) . . ?
C16 C17 H17 118.6 . . ?
C12 C17 H17 118.6 . . ?
C22 C21 C20 118.1(5) . . ?
C22 C21 H21 121.0 . . ?
C20 C21 H21 121.0 . . ?
C21 C22 C23 121.3(5) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C18 123.2(5) . . ?
C22 C23 H23 118.4 . . ?
C18 C23 H23 118.4 . . ?
C25 C24 C29 114.6(4) . . ?
C25 C24 B1 122.1(5) . . ?
C29 C24 B1 123.2(5) . . ?
C17 C16 C15 120.6(5) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C24 C25 C26 123.0(5) . . ?
C24 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C27 C26 C25 120.0(5) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 119.4(5) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C27 C28 C29 119.6(5) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C24 123.5(5) . . ?
C28 C29 H29 118.3 . . ?
C24 C29 H29 118.3 . . ?
C31 C30 C35 114.9(4) . . ?
C31 C30 B1 126.2(5) . . ?
C35 C30 B1 118.7(4) . . ?
C30 C31 C32 122.8(5) . . ?
C30 C31 H31 118.6 . . ?
C32 C31 H31 118.6 . . ?
C32 C33 C34 119.1(5) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C33 C32 C31 120.2(5) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C33 C34 C35 120.2(5) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C30 122.8(5) . . ?
C34 C35 H35 118.6 . . ?
C30 C35 H35 118.6 . . ?
N4 C36 H36A 109.5 . . ?
N4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C39 N3 109.1(4) . . ?
N4 C39 H39 125.4 . . ?
N3 C39 H39 125.4 . . ?
C38 C37 N4 107.0(5) . . ?
C38 C37 H37 126.5 . . ?
N4 C37 H37 126.5 . . ?
C43 C42 C41 119.4(6) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C37 C38 N3 107.2(4) . . ?
C37 C38 H38 126.4 . . ?
N3 C38 H38 126.4 . . ?
N3 C40 Se2 110.8(3) . . ?
N3 C40 H40A 109.5 . . ?
Se2 C40 H40A 109.5 . . ?
N3 C40 H40B 109.5 . . ?
Se2 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C58 C53 C54 114.8(4) . . ?
C58 C53 B2 122.8(4) . . ?
C54 C53 B2 122.4(4) . . ?
C42 C41 C46 119.7(5) . . ?
C42 C41 Se2 121.5(4) . . ?
C46 C41 Se2 118.7(4) . . ?
C44 C43 C42 121.0(5) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C45 120.1(5) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 119.5(5) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C41 120.2(5) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C48 C47 C52 114.9(5) . . ?
C48 C47 B2 123.3(4) . . ?
C52 C47 B2 121.5(4) . . ?
C49 C48 C47 122.8(4) . . ?
C49 C48 H48 118.6 . . ?
C47 C48 H48 118.6 . . ?
C48 C49 C50 120.4(5) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C51 C50 C49 118.6(5) . . ?
C51 C50 H50 120.7 . . ?
C49 C50 H50 120.7 . . ?
C52 C51 C50 120.0(5) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C47 123.3(5) . . ?
C51 C52 H52 118.4 . . ?
C47 C52 H52 118.4 . . ?
C65 C66 C67 122.2(5) . . ?
C65 C66 H66 118.9 . . ?
C67 C66 H66 118.9 . . ?
C55 C54 C53 123.1(5) . . ?
C55 C54 H54 118.4 . . ?
C53 C54 H54 118.4 . . ?
C56 C55 C54 120.3(5) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C57 118.2(5) . . ?
C55 C56 H56 120.9 . . ?
C57 C56 H56 120.9 . . ?
C56 C57 C58 120.7(5) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
C62 C61 C60 120.5(5) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C53 C58 C57 122.9(5) . . ?
C53 C58 H58 118.6 . . ?
C57 C58 H58 118.6 . . ?
C64 C59 C60 113.6(5) . . ?
C64 C59 B2 123.1(4) . . ?
C60 C59 B2 123.3(4) . . ?
N6 C71 H71A 109.5 . . ?
N6 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N6 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C68 C67 C66 120.8(5) . . ?
C68 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
C77 C78 C79 119.9(5) . . ?
C77 C78 H78 120.1 . . ?
C79 C78 H78 120.1 . . ?
N6 C72 N5 108.6(4) . . ?
N6 C72 H72 125.7 . . ?
N5 C72 H72 125.7 . . ?
C76 C81 C80 120.8(5) . . ?
C76 C81 H81 119.6 . . ?
C80 C81 H81 119.6 . . ?
C74 C73 N6 107.4(5) . . ?
C74 C73 H73 126.3 . . ?
N6 C73 H73 126.3 . . ?
C73 C74 N5 106.7(4) . . ?
C73 C74 H74 126.6 . . ?
N5 C74 H74 126.6 . . ?
C81 C76 C77 119.5(4) . . ?
C81 C76 Se3 120.9(4) . . ?
C77 C76 Se3 119.5(4) . . ?
C83 C82 C87 114.0(4) . . ?
C83 C82 B3 124.0(4) . . ?
C87 C82 B3 122.0(5) . . ?
C78 C77 C76 119.9(5) . . ?
C78 C77 H77 120.1 . . ?
C76 C77 H77 120.1 . . ?
C84 C83 C82 123.7(5) . . ?
C84 C83 H83 118.2 . . ?
C82 C83 H83 118.2 . . ?
C80 C79 C78 120.5(5) . . ?
C80 C79 H79 119.7 . . ?
C78 C79 H79 119.7 . . ?
C67 C68 C69 118.9(5) . . ?
C67 C68 H68 120.5 . . ?
C69 C68 H68 120.5 . . ?
C79 C80 C81 119.4(5) . . ?
C79 C80 H80 120.3 . . ?
C81 C80 H80 120.3 . . ?
C68 C69 C70 119.5(5) . . ?
C68 C69 H69 120.3 . . ?
C70 C69 H69 120.3 . . ?
C85 C86 C87 120.7(5) . . ?
C85 C86 H86 119.7 . . ?
C87 C86 H86 119.7 . . ?
C69 C70 C65 123.7(5) . . ?
C69 C70 H70 118.1 . . ?
C65 C70 H70 118.1 . . ?
C85 C84 C83 119.9(5) . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C86 C85 C84 118.7(5) . . ?
C86 C85 H85 120.7 . . ?
C84 C85 H85 120.7 . . ?
C86 C87 C82 123.0(5) . . ?
C86 C87 H87 118.5 . . ?
C82 C87 H87 118.5 . . ?
C93 C88 C89 113.9(5) . . ?
C93 C88 B3 123.5(4) . . ?
C89 C88 B3 122.2(4) . . ?
C90 C89 C88 123.5(5) . . ?
C90 C89 H89 118.2 . . ?
C88 C89 H89 118.2 . . ?
C91 C90 C89 119.8(5) . . ?
C91 C90 H90 120.1 . . ?
C89 C90 H90 120.1 . . ?
N5 C75 Se3 111.1(3) . . ?
N5 C75 H75A 109.4 . . ?
Se3 C75 H75A 109.4 . . ?
N5 C75 H75B 109.4 . . ?
Se3 C75 H75B 109.4 . . ?
H75A C75 H75B 108.0 . . ?
C92 C91 C90 119.1(5) . . ?
C92 C91 H91 120.5 . . ?
C90 C91 H91 120.5 . . ?
C91 C92 C93 120.1(5) . . ?
C91 C92 H92 120.0 . . ?
C93 C92 H92 120.0 . . ?
C92 C93 C88 123.7(5) . . ?
C92 C93 H93 118.2 . . ?
C88 C93 H93 118.2 . . ?
C97 C96 C95 120.0(5) . . ?
C97 C96 H96 120.0 . . ?
C95 C96 H96 120.0 . . ?
C98 C97 C96 118.9(5) . . ?
C98 C97 H97 120.6 . . ?
C96 C97 H97 120.6 . . ?
C95 C94 C99 114.8(4) . . ?
C95 C94 B3 126.5(5) . . ?
C99 C94 B3 118.7(4) . . ?
C97 C98 C99 120.1(5) . . ?
C97 C98 H98 119.9 . . ?
C99 C98 H98 119.9 . . ?
C98 C99 C94 123.4(5) . . ?
C98 C99 H99 118.3 . . ?
C94 C99 H99 118.3 . . ?
C102 C101 C100 123.6(5) . . ?
C102 C101 H101 118.2 . . ?
C100 C101 H101 118.2 . . ?
C101 C102 C103 120.6(5) . . ?
C101 C102 H102 119.7 . . ?
C103 C102 H102 119.7 . . ?
C104 C103 C102 117.8(5) . . ?
C104 C103 H103 121.1 . . ?
C102 C103 H103 121.1 . . ?
C103 C104 C105 121.2(5) . . ?
C103 C104 H104 119.4 . . ?
C105 C104 H104 119.4 . . ?
C104 C105 C100 122.9(5) . . ?
C104 C105 H105 118.6 . . ?
C100 C105 H105 118.6 . . ?
N8 C106 H10A 109.5 . . ?
N8 C106 H10B 109.5 . . ?
H10A C106 H10B 109.5 . . ?
N8 C106 H10C 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C124 C123 C128 114.3(5) . . ?
C124 C123 B4 122.4(4) . . ?
C128 C123 B4 122.9(4) . . ?
C121 C122 C117 123.1(5) . . ?
C121 C122 H122 118.5 . . ?
C117 C122 H122 118.5 . . ?
C120 C121 C122 121.0(5) . . ?
C120 C121 H121 119.5 . . ?
C122 C121 H121 119.5 . . ?
C108 C107 N8 107.0(5) . . ?
C108 C107 H107 126.5 . . ?
N8 C107 H107 126.5 . . ?
C125 C124 C123 123.0(5) . . ?
C125 C124 H124 118.5 . . ?
C123 C124 H124 118.5 . . ?
C107 C108 N7 107.1(4) . . ?
C107 C108 H108 126.5 . . ?
N7 C108 H108 126.5 . . ?
C126 C125 C124 120.0(5) . . ?
C126 C125 H125 120.0 . . ?
C124 C125 H125 120.0 . . ?
N8 C109 N7 109.0(4) . . ?
N8 C109 H109 125.5 . . ?
N7 C109 H109 125.5 . . ?
C127 C126 C125 119.6(5) . . ?
C127 C126 H126 120.2 . . ?
C125 C126 H126 120.2 . . ?
C94 C95 C96 122.8(5) . . ?
C94 C95 H95 118.6 . . ?
C96 C95 H95 118.6 . . ?
N7 C110 Se4 111.4(3) . . ?
N7 C110 H11A 109.3 . . ?
Se4 C110 H11A 109.3 . . ?
N7 C110 H11B 109.3 . . ?
Se4 C110 H11B 109.3 . . ?
H11A C110 H11B 108.0 . . ?
C126 C127 C128 119.6(5) . . ?
C126 C127 H127 120.2 . . ?
C128 C127 H127 120.2 . . ?
C112 C111 C116 120.1(5) . . ?
C112 C111 Se4 121.1(4) . . ?
C116 C111 Se4 118.8(4) . . ?
C113 C112 C111 119.4(5) . . ?
C113 C112 H112 120.3 . . ?
C111 C112 H112 120.3 . . ?
C127 C128 C123 123.4(5) . . ?
C127 C128 H128 118.3 . . ?
C123 C128 H128 118.3 . . ?
C114 C113 C112 120.6(5) . . ?
C114 C113 H113 119.7 . . ?
C112 C113 H113 119.7 . . ?
C134 C129 C130 115.2(4) . . ?
C134 C129 B4 121.9(4) . . ?
C130 C129 B4 122.7(4) . . ?
C113 C114 C115 120.7(5) . . ?
C113 C114 H114 119.7 . . ?
C115 C114 H114 119.7 . . ?
C131 C130 C129 122.2(5) . . ?
C131 C130 H130 118.9 . . ?
C129 C130 H130 118.9 . . ?
C116 C115 C114 119.6(6) . . ?
C116 C115 H115 120.2 . . ?
C114 C115 H115 120.2 . . ?
C132 C131 C130 120.8(5) . . ?
C132 C131 H131 119.6 . . ?
C130 C131 H131 119.6 . . ?
C101 C100 C105 113.8(5) . . ?
C101 C100 B3 123.1(4) . . ?
C105 C100 B3 123.0(5) . . ?
C115 C116 C111 119.7(5) . . ?
C115 C116 H116 120.2 . . ?
C111 C116 H116 120.2 . . ?
C133 C132 C131 118.5(5) . . ?
C133 C132 H132 120.7 . . ?
C131 C132 H132 120.7 . . ?
C132 C133 C134 120.5(5) . . ?
C132 C133 H133 119.8 . . ?
C134 C133 H133 119.8 . . ?
C129 C134 C133 122.7(5) . . ?
C129 C134 H134 118.6 . . ?
C133 C134 H134 118.6 . . ?
C136 C135 C140 114.9(4) . . ?
C136 C135 B4 126.4(5) . . ?
C140 C135 B4 118.7(4) . . ?
C135 C136 C137 121.4(5) . . ?
C135 C136 H136 119.3 . . ?
C137 C136 H136 119.3 . . ?
C138 C137 C136 121.7(5) . . ?
C138 C137 H137 119.1 . . ?
C136 C137 H137 119.1 . . ?
C137 C138 C139 118.6(5) . . ?
C137 C138 H138 120.7 . . ?
C139 C138 H138 120.7 . . ?
C140 C139 C138 119.5(5) . . ?
C140 C139 H139 120.3 . . ?
C138 C139 H139 120.3 . . ?
C139 C140 C135 123.9(5) . . ?
C139 C140 H140 118.0 . . ?
C135 C140 H140 118.0 . . ?
C118 C117 C122 113.9(5) . . ?
C118 C117 B4 124.0(4) . . ?
C122 C117 B4 122.1(4) . . ?
C119 C118 C117 124.0(5) . . ?
C119 C118 H118 118.0 . . ?
C117 C118 H118 118.0 . . ?
C118 C119 C120 120.4(5) . . ?
C118 C119 H119 119.8 . . ?
C120 C119 H119 119.8 . . ?
C121 C120 C119 117.5(5) . . ?
C121 C120 H120 121.2 . . ?
C119 C120 H120 121.2 . . ?
C18 B1 C12 107.7(4) . . ?
C18 B1 C24 111.6(4) . . ?
C12 B1 C24 111.3(4) . . ?
C18 B1 C30 112.5(4) . . ?
C12 B1 C30 108.3(4) . . ?
C24 B1 C30 105.5(4) . . ?
C59 B2 C47 107.6(4) . . ?
C59 B2 C65 113.3(4) . . ?
C47 B2 C65 109.1(4) . . ?
C59 B2 C53 111.3(4) . . ?
C47 B2 C53 110.6(4) . . ?
C65 B2 C53 105.0(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
C4 N1 C3 C2 0.3(6) . . . . ?
C5 N1 C3 C2 172.5(5) . . . . ?
C3 N1 C4 N2 -0.3(6) . . . . ?
C5 N1 C4 N2 -172.7(5) . . . . ?
N1 C4 N2 C2 0.2(6) . . . . ?
N1 C4 N2 C1 179.9(5) . . . . ?
N1 C3 C2 N2 -0.2(6) . . . . ?
C4 N2 C2 C3 0.0(6) . . . . ?
C1 N2 C2 C3 -179.7(5) . . . . ?
C4 N1 C5 Se1 99.6(5) . . . . ?
C3 N1 C5 Se1 -71.4(5) . . . . ?
C11 C6 C7 C8 1.6(8) . . . . ?
Se1 C6 C7 C8 -176.4(4) . . . . ?
C6 C7 C8 C9 -0.3(8) . . . . ?
C59 C64 C63 C62 0.5(7) . . . . ?
C7 C8 C9 C10 -1.0(8) . . . . ?
C8 C9 C10 C11 1.1(8) . . . . ?
C64 C63 C62 C61 0.5(7) . . . . ?
C21 C20 C19 C18 1.3(7) . . . . ?
C23 C18 C19 C20 -2.9(6) . . . . ?
B1 C18 C19 C20 175.3(4) . . . . ?
C9 C10 C11 C6 0.2(8) . . . . ?
C7 C6 C11 C10 -1.6(8) . . . . ?
Se1 C6 C11 C10 176.4(4) . . . . ?
C17 C12 C13 C14 0.4(7) . . . . ?
B1 C12 C13 C14 -171.4(5) . . . . ?
C16 C15 C14 C13 -0.6(8) . . . . ?
C12 C13 C14 C15 -0.2(8) . . . . ?
C13 C12 C17 C16 0.2(7) . . . . ?
B1 C12 C17 C16 172.1(5) . . . . ?
C19 C20 C21 C22 1.3(7) . . . . ?
C20 C21 C22 C23 -2.1(7) . . . . ?
C21 C22 C23 C18 0.2(7) . . . . ?
C19 C18 C23 C22 2.2(6) . . . . ?
B1 C18 C23 C22 -176.0(4) . . . . ?
C12 C17 C16 C15 -1.0(8) . . . . ?
C14 C15 C16 C17 1.2(8) . . . . ?
C29 C24 C25 C26 0.0(7) . . . . ?
B1 C24 C25 C26 176.2(4) . . . . ?
C24 C25 C26 C27 -0.3(8) . . . . ?
C25 C26 C27 C28 -0.4(8) . . . . ?
C26 C27 C28 C29 1.3(8) . . . . ?
C27 C28 C29 C24 -1.6(8) . . . . ?
C25 C24 C29 C28 0.9(7) . . . . ?
B1 C24 C29 C28 -175.2(4) . . . . ?
C35 C30 C31 C32 -0.8(7) . . . . ?
B1 C30 C31 C32 -176.5(5) . . . . ?
C34 C33 C32 C31 -0.1(8) . . . . ?
C30 C31 C32 C33 1.0(8) . . . . ?
C32 C33 C34 C35 -0.9(8) . . . . ?
C33 C34 C35 C30 1.1(8) . . . . ?
C31 C30 C35 C34 -0.2(7) . . . . ?
B1 C30 C35 C34 175.8(4) . . . . ?
C37 N4 C39 N3 -0.2(6) . . . . ?
C36 N4 C39 N3 -179.8(5) . . . . ?
C38 N3 C39 N4 0.0(6) . . . . ?
C40 N3 C39 N4 172.3(4) . . . . ?
C39 N4 C37 C38 0.4(6) . . . . ?
C36 N4 C37 C38 180.0(5) . . . . ?
N4 C37 C38 N3 -0.4(6) . . . . ?
C39 N3 C38 C37 0.3(6) . . . . ?
C40 N3 C38 C37 -171.7(5) . . . . ?
C39 N3 C40 Se2 -101.4(5) . . . . ?
C38 N3 C40 Se2 69.4(5) . . . . ?
C43 C42 C41 C46 -0.1(8) . . . . ?
C43 C42 C41 Se2 -178.1(4) . . . . ?
C41 C42 C43 C44 1.0(9) . . . . ?
C42 C43 C44 C45 -1.0(9) . . . . ?
C43 C44 C45 C46 0.1(9) . . . . ?
C44 C45 C46 C41 0.7(8) . . . . ?
C42 C41 C46 C45 -0.7(8) . . . . ?
Se2 C41 C46 C45 177.4(4) . . . . ?
C52 C47 C48 C49 -2.2(7) . . . . ?
B2 C47 C48 C49 172.0(5) . . . . ?
C47 C48 C49 C50 1.9(8) . . . . ?
C48 C49 C50 C51 0.1(8) . . . . ?
C49 C50 C51 C52 -1.6(8) . . . . ?
C50 C51 C52 C47 1.2(8) . . . . ?
C48 C47 C52 C51 0.7(7) . . . . ?
B2 C47 C52 C51 -173.6(5) . . . . ?
C70 C65 C66 C67 -0.7(7) . . . . ?
B2 C65 C66 C67 178.1(5) . . . . ?
C58 C53 C54 C55 0.1(7) . . . . ?
B2 C53 C54 C55 -176.4(4) . . . . ?
C53 C54 C55 C56 -0.4(8) . . . . ?
C54 C55 C56 C57 1.1(8) . . . . ?
C55 C56 C57 C58 -1.6(8) . . . . ?
C63 C62 C61 C60 0.4(7) . . . . ?
C59 C60 C61 C62 -2.2(7) . . . . ?
C54 C53 C58 C57 -0.6(7) . . . . ?
B2 C53 C58 C57 175.9(4) . . . . ?
C56 C57 C58 C53 1.3(8) . . . . ?
C63 C64 C59 C60 -2.1(6) . . . . ?
C63 C64 C59 B2 175.1(4) . . . . ?
C61 C60 C59 C64 2.9(6) . . . . ?
C61 C60 C59 B2 -174.3(4) . . . . ?
C65 C66 C67 C68 -0.3(8) . . . . ?
C73 N6 C72 N5 -0.4(6) . . . . ?
C71 N6 C72 N5 -178.7(5) . . . . ?
C74 N5 C72 N6 -0.2(6) . . . . ?
C75 N5 C72 N6 -171.3(4) . . . . ?
C72 N6 C73 C74 0.8(6) . . . . ?
C71 N6 C73 C74 179.1(5) . . . . ?
N6 C73 C74 N5 -0.9(6) . . . . ?
C72 N5 C74 C73 0.7(6) . . . . ?
C75 N5 C74 C73 171.6(4) . . . . ?
C80 C81 C76 C77 -0.2(8) . . . . ?
C80 C81 C76 Se3 178.7(4) . . . . ?
C88 B3 C82 C83 -161.2(4) . . . . ?
C94 B3 C82 C83 79.9(6) . . . . ?
C100 B3 C82 C83 -42.7(6) . . . . ?
C88 B3 C82 C87 22.1(6) . . . . ?
C94 B3 C82 C87 -96.9(5) . . . . ?
C100 B3 C82 C87 140.6(4) . . . . ?
C79 C78 C77 C76 -0.2(8) . . . . ?
C81 C76 C77 C78 0.8(8) . . . . ?
Se3 C76 C77 C78 -178.1(4) . . . . ?
C87 C82 C83 C84 -0.3(7) . . . . ?
B3 C82 C83 C84 -177.2(4) . . . . ?
C77 C78 C79 C80 -1.0(9) . . . . ?
C66 C67 C68 C69 0.9(8) . . . . ?
C78 C79 C80 C81 1.6(9) . . . . ?
C76 C81 C80 C79 -1.0(8) . . . . ?
C67 C68 C69 C70 -0.4(8) . . . . ?
C68 C69 C70 C65 -0.6(8) . . . . ?
C66 C65 C70 C69 1.2(7) . . . . ?
B2 C65 C70 C69 -177.7(5) . . . . ?
C82 C83 C84 C85 -0.8(8) . . . . ?
C87 C86 C85 C84 -1.0(8) . . . . ?
C83 C84 C85 C86 1.5(8) . . . . ?
C85 C86 C87 C82 -0.1(8) . . . . ?
C83 C82 C87 C86 0.7(7) . . . . ?
B3 C82 C87 C86 177.8(4) . . . . ?
C94 B3 C88 C93 -21.9(6) . . . . ?
C82 B3 C88 C93 -139.1(4) . . . . ?
C100 B3 C88 C93 100.7(5) . . . . ?
C94 B3 C88 C89 165.3(4) . . . . ?
C82 B3 C88 C89 48.1(6) . . . . ?
C100 B3 C88 C89 -72.0(5) . . . . ?
C93 C88 C89 C90 0.7(7) . . . . ?
B3 C88 C89 C90 174.1(5) . . . . ?
C88 C89 C90 C91 -1.2(8) . . . . ?
C72 N5 C75 Se3 99.2(5) . . . . ?
C74 N5 C75 Se3 -70.3(5) . . . . ?
C89 C90 C91 C92 0.8(8) . . . . ?
C90 C91 C92 C93 0.0(8) . . . . ?
C91 C92 C93 C88 -0.4(8) . . . . ?
C89 C88 C93 C92 0.1(7) . . . . ?
B3 C88 C93 C92 -173.3(5) . . . . ?
C95 C96 C97 C98 1.0(8) . . . . ?
C88 B3 C94 C95 118.4(5) . . . . ?
C82 B3 C94 C95 -122.4(5) . . . . ?
C100 B3 C94 C95 -1.3(7) . . . . ?
C88 B3 C94 C99 -58.1(6) . . . . ?
C82 B3 C94 C99 61.1(6) . . . . ?
C100 B3 C94 C99 -177.7(4) . . . . ?
C96 C97 C98 C99 -1.2(8) . . . . ?
C97 C98 C99 C94 1.1(8) . . . . ?
C95 C94 C99 C98 -0.7(7) . . . . ?
B3 C94 C99 C98 176.1(5) . . . . ?
C100 C101 C102 C103 -1.0(7) . . . . ?
C101 C102 C103 C104 -1.8(7) . . . . ?
C102 C103 C104 C105 2.6(7) . . . . ?
C103 C104 C105 C100 -0.6(7) . . . . ?
C135 B4 C123 C124 26.1(6) . . . . ?
C129 B4 C123 C124 143.4(4) . . . . ?
C117 B4 C123 C124 -96.1(5) . . . . ?
C135 B4 C123 C128 -160.9(4) . . . . ?
C129 B4 C123 C128 -43.6(6) . . . . ?
C117 B4 C123 C128 76.9(5) . . . . ?
C117 C122 C121 C120 -1.6(7) . . . . ?
C109 N8 C107 C108 -0.3(6) . . . . ?
C106 N8 C107 C108 179.3(5) . . . . ?
C128 C123 C124 C125 -2.3(7) . . . . ?
B4 C123 C124 C125 171.2(5) . . . . ?
N8 C107 C108 N7 0.0(6) . . . . ?
C109 N7 C108 C107 0.3(5) . . . . ?
C110 N7 C108 C107 -172.7(4) . . . . ?
C123 C124 C125 C126 1.6(8) . . . . ?
C107 N8 C109 N7 0.5(6) . . . . ?
C106 N8 C109 N7 -179.1(5) . . . . ?
C108 N7 C109 N8 -0.5(5) . . . . ?
C110 N7 C109 N8 172.6(4) . . . . ?
C124 C125 C126 C127 -0.1(8) . . . . ?
C99 C94 C95 C96 0.5(7) . . . . ?
B3 C94 C95 C96 -176.1(5) . . . . ?
C97 C96 C95 C94 -0.7(8) . . . . ?
C109 N7 C110 Se4 -100.0(5) . . . . ?
C108 N7 C110 Se4 71.9(5) . . . . ?
C125 C126 C127 C128 -0.5(8) . . . . ?
C116 C111 C112 C113 0.4(8) . . . . ?
Se4 C111 C112 C113 -177.8(4) . . . . ?
C126 C127 C128 C123 -0.4(8) . . . . ?
C124 C123 C128 C127 1.7(7) . . . . ?
B4 C123 C128 C127 -171.8(5) . . . . ?
C111 C112 C113 C114 0.5(8) . . . . ?
C123 B4 C129 C134 -24.7(6) . . . . ?
C135 B4 C129 C134 93.9(5) . . . . ?
C117 B4 C129 C134 -143.2(4) . . . . ?
C123 B4 C129 C130 158.9(4) . . . . ?
C135 B4 C129 C130 -82.4(5) . . . . ?
C117 B4 C129 C130 40.4(6) . . . . ?
C112 C113 C114 C115 -0.4(9) . . . . ?
C134 C129 C130 C131 -0.6(7) . . . . ?
B4 C129 C130 C131 175.9(4) . . . . ?
C113 C114 C115 C116 -0.6(8) . . . . ?
C129 C130 C131 C132 0.7(7) . . . . ?
C102 C101 C100 C105 2.8(6) . . . . ?
C102 C101 C100 B3 -173.5(4) . . . . ?
C104 C105 C100 C101 -2.0(6) . . . . ?
C104 C105 C100 B3 174.3(4) . . . . ?
C88 B3 C100 C101 -176.1(4) . . . . ?
C94 B3 C100 C101 -55.2(6) . . . . ?
C82 B3 C100 C101 63.9(5) . . . . ?
C88 B3 C100 C105 7.9(6) . . . . ?
C94 B3 C100 C105 128.8(5) . . . . ?
C82 B3 C100 C105 -112.1(5) . . . . ?
C114 C115 C116 C111 1.4(8) . . . . ?
C112 C111 C116 C115 -1.4(8) . . . . ?
Se4 C111 C116 C115 176.9(4) . . . . ?
C130 C131 C132 C133 -0.2(7) . . . . ?
C131 C132 C133 C134 -0.4(7) . . . . ?
C130 C129 C134 C133 0.1(7) . . . . ?
B4 C129 C134 C133 -176.5(4) . . . . ?
C132 C133 C134 C129 0.4(8) . . . . ?
C123 B4 C135 C136 -115.0(5) . . . . ?
C129 B4 C135 C136 124.8(5) . . . . ?
C117 B4 C135 C136 3.6(7) . . . . ?
C123 B4 C135 C140 63.1(5) . . . . ?
C129 B4 C135 C140 -57.1(6) . . . . ?
C117 B4 C135 C140 -178.3(4) . . . . ?
C140 C135 C136 C137 -1.0(7) . . . . ?
B4 C135 C136 C137 177.1(5) . . . . ?
C135 C136 C137 C138 -0.3(8) . . . . ?
C136 C137 C138 C139 1.1(8) . . . . ?
C137 C138 C139 C140 -0.5(7) . . . . ?
C138 C139 C140 C135 -0.9(8) . . . . ?
C136 C135 C140 C139 1.6(7) . . . . ?
B4 C135 C140 C139 -176.7(4) . . . . ?
C121 C122 C117 C118 2.7(6) . . . . ?
C121 C122 C117 B4 -175.1(4) . . . . ?
C123 B4 C117 C118 170.5(4) . . . . ?
C135 B4 C117 C118 50.8(6) . . . . ?
C129 B4 C117 C118 -68.3(5) . . . . ?
C123 B4 C117 C122 -11.9(5) . . . . ?
C135 B4 C117 C122 -131.6(4) . . . . ?
C129 B4 C117 C122 109.2(5) . . . . ?
C122 C117 C118 C119 -2.3(6) . . . . ?
B4 C117 C118 C119 175.5(4) . . . . ?
C117 C118 C119 C120 0.7(7) . . . . ?
C122 C121 C120 C119 -0.2(7) . . . . ?
C118 C119 C120 C121 0.7(6) . . . . ?
C23 C18 B1 C12 -171.0(4) . . . . ?
C19 C18 B1 C12 11.0(6) . . . . ?
C23 C18 B1 C24 66.5(6) . . . . ?
C19 C18 B1 C24 -111.5(5) . . . . ?
C23 C18 B1 C30 -51.8(6) . . . . ?
C19 C18 B1 C30 130.2(5) . . . . ?
C13 C12 B1 C18 93.9(5) . . . . ?
C17 C12 B1 C18 -77.3(5) . . . . ?
C13 C12 B1 C24 -143.5(5) . . . . ?
C17 C12 B1 C24 45.3(6) . . . . ?
C13 C12 B1 C30 -28.0(6) . . . . ?
C17 C12 B1 C30 160.8(4) . . . . ?
C25 C24 B1 C18 143.6(5) . . . . ?
C29 C24 B1 C18 -40.5(6) . . . . ?
C25 C24 B1 C12 23.2(6) . . . . ?
C29 C24 B1 C12 -160.9(4) . . . . ?
C25 C24 B1 C30 -94.0(5) . . . . ?
C29 C24 B1 C30 81.9(6) . . . . ?
C31 C30 B1 C18 -4.7(7) . . . . ?
C35 C30 B1 C18 179.8(4) . . . . ?
C31 C30 B1 C12 114.3(5) . . . . ?
C35 C30 B1 C12 -61.3(5) . . . . ?
C31 C30 B1 C24 -126.5(5) . . . . ?
C35 C30 B1 C24 58.0(6) . . . . ?
C64 C59 B2 C47 173.5(4) . . . . ?
C60 C59 B2 C47 -9.5(6) . . . . ?
C64 C59 B2 C65 52.9(6) . . . . ?
C60 C59 B2 C65 -130.2(4) . . . . ?
C64 C59 B2 C53 -65.2(5) . . . . ?
C60 C59 B2 C53 111.8(5) . . . . ?
C48 C47 B2 C59 -100.9(5) . . . . ?
C52 C47 B2 C59 73.0(5) . . . . ?
C48 C47 B2 C65 22.4(6) . . . . ?
C52 C47 B2 C65 -163.7(4) . . . . ?
C48 C47 B2 C53 137.4(5) . . . . ?
C52 C47 B2 C53 -48.8(6) . . . . ?
C66 C65 B2 C59 -1.0(7) . . . . ?
C70 C65 B2 C59 177.7(4) . . . . ?
C66 C65 B2 C47 -120.8(5) . . . . ?
C70 C65 B2 C47 57.9(6) . . . . ?
C66 C65 B2 C53 120.6(5) . . . . ?
C70 C65 B2 C53 -60.7(6) . . . . ?
C58 C53 B2 C59 44.0(6) . . . . ?
C54 C53 B2 C59 -139.8(5) . . . . ?
C58 C53 B2 C47 163.6(4) . . . . ?
C54 C53 B2 C47 -20.3(6) . . . . ?
C58 C53 B2 C65 -78.9(5) . . . . ?
C54 C53 B2 C65 97.2(5) . . . . ?

_refine_diff_density_max         0.389
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.066


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methylene dichloride'
####################################################################### 
# 
# 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_mo_tok_klauke_phseimbph4_1_0m_pl
_database_code_depnum_ccdc_archive 'CCDC 1589575'
_audit_update_record             
;
2017-12-06 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H20 B, C14 H19 N2 Se'
_chemical_formula_sum            'C38 H39 B N2 Se'
_chemical_formula_weight         613.48

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/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                   9.8147(10)
_cell_length_b                   38.702(4)
_cell_length_c                   17.1287(18)
_cell_angle_alpha                90
_cell_angle_beta                 95.247(5)
_cell_angle_gamma                90
_cell_volume                     6479.0(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9710
_cell_measurement_theta_min      2.3055
_cell_measurement_theta_max      23.124

_exptl_crystal_description       cubic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             2560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.187
_shelx_estimated_absorpt_T_min   0.797
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8909
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       'ω scans, φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86945
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.305
_diffrn_reflns_theta_max         25.400
_diffrn_reflns_theta_full        25.242
_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             11922
_reflns_number_gt                7896
_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 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'DIAMOND 4.2.2 (Crystal Impact, 2016)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2015)'


_refine_special_details          
;
 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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0435P)²+3.1672P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11922
_refine_ls_number_parameters     759
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1128
_refine_ls_wR_factor_gt          0.1004
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_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 1.10093(3) 0.31588(2) 0.76288(2) 0.03157(11) Uani 1 1 d . . . . .
N1 N 0.8152(2) 0.32579(6) 0.73312(14) 0.0219(6) Uani 1 1 d . . . . .
C1 C 0.7184(6) 0.32086(15) 0.4112(2) 0.107(2) Uani 1 1 d D . . . .
H1A H 0.637660 0.315121 0.375590 0.161 Uiso 1 1 calc R U . . .
H1B H 0.794122 0.305529 0.400791 0.161 Uiso 1 1 calc R U . . .
H1C H 0.744750 0.344902 0.402826 0.161 Uiso 1 1 calc R U . . .
B1 B 0.8117(3) 0.30872(9) 0.1360(2) 0.0205(8) Uani 1 1 d . . . . .
Se2 Se 0.31726(4) 0.37067(2) 0.32619(2) 0.04613(13) Uani 1 1 d . . . . .
N2 N 0.6357(3) 0.31894(8) 0.65284(16) 0.0327(7) Uani 1 1 d . . . . .
C2 C 0.6861(5) 0.31635(18) 0.4931(3) 0.104(2) Uani 1 1 d D U . . .
H2A H 0.770305 0.320825 0.528085 0.125 Uiso 1 1 calc R U . . .
H2B H 0.660231 0.291930 0.500561 0.125 Uiso 1 1 calc R U . . .
B2 B 0.3580(4) 0.54766(9) 0.2475(2) 0.0226(8) Uani 1 1 d . . . . .
N3 N 0.4805(2) 0.40290(6) 0.21663(14) 0.0255(6) Uani 1 1 d . . . . .
C3 C 0.5724(5) 0.33926(15) 0.5192(2) 0.0791(16) Uani 1 1 d . . . . .
H3A H 0.607171 0.363070 0.528277 0.095 Uiso 1 1 calc R U . . .
H3B H 0.495698 0.340081 0.477486 0.095 Uiso 1 1 calc R U . . .
N4 N 0.4689(2) 0.40897(7) 0.09111(14) 0.0256(6) Uani 1 1 d . . . . .
C4 C 0.5238(4) 0.32561(11) 0.5916(2) 0.0525(11) Uani 1 1 d . . . . .
H4A H 0.473244 0.303833 0.579531 0.063 Uiso 1 1 calc R U . . .
H4B H 0.459265 0.342365 0.611681 0.063 Uiso 1 1 calc R U . . .
C5 C 0.6602(3) 0.28823(9) 0.6903(2) 0.0343(9) Uani 1 1 d . . . . .
H5 H 0.607986 0.267666 0.682280 0.041 Uiso 1 1 calc R U . . .
C6 C 0.7713(3) 0.29244(8) 0.74043(19) 0.0304(8) Uani 1 1 d . . . . .
H6 H 0.812507 0.275405 0.774895 0.036 Uiso 1 1 calc R U . . .
C7 C 0.7313(3) 0.34157(9) 0.67968(18) 0.0280(8) Uani 1 1 d . . . . .
H7 H 0.738007 0.364916 0.663309 0.034 Uiso 1 1 calc R U . . .
C8 C 0.9339(3) 0.34172(8) 0.77588(18) 0.0271(8) Uani 1 1 d . . . . .
H8A H 0.919437 0.342851 0.832281 0.033 Uiso 1 1 calc R U . . .
H8B H 0.944035 0.365649 0.756816 0.033 Uiso 1 1 calc R U . . .
C9 C 1.0972(3) 0.32048(9) 0.65142(19) 0.0307(8) Uani 1 1 d . . . . .
C10 C 1.1469(4) 0.35015(10) 0.6182(2) 0.0452(10) Uani 1 1 d . . . . .
H10 H 1.183811 0.368469 0.650504 0.054 Uiso 1 1 calc R U . . .
C11 C 1.1418(5) 0.35262(13) 0.5370(3) 0.0639(13) Uani 1 1 d . . . . .
H11 H 1.176436 0.372677 0.513656 0.077 Uiso 1 1 calc R U . . .
C12 C 1.0875(5) 0.32645(13) 0.4904(3) 0.0655(14) Uani 1 1 d . . . . .
H12 H 1.083443 0.328553 0.434990 0.079 Uiso 1 1 calc R U . . .
C13 C 1.0386(4) 0.29713(11) 0.5235(2) 0.0545(11) Uani 1 1 d . . . . .
H13 H 1.001507 0.278941 0.490898 0.065 Uiso 1 1 calc R U . . .
C14 C 1.0435(4) 0.29409(9) 0.6040(2) 0.0388(9) Uani 1 1 d . . . . .
H14 H 1.009748 0.273797 0.626785 0.047 Uiso 1 1 calc R U . . .
C15 C 0.8256(3) 0.35088(8) 0.14779(18) 0.0242(7) Uani 1 1 d . . . . .
C16 C 0.8201(3) 0.37419(8) 0.0852(2) 0.0333(8) Uani 1 1 d . . . . .
H16 H 0.817623 0.365322 0.033390 0.040 Uiso 1 1 calc R U . . .
C17 C 0.8181(4) 0.40971(9) 0.0956(3) 0.0451(10) Uani 1 1 d . . . . .
H17 H 0.815865 0.424471 0.051174 0.054 Uiso 1 1 calc R U . . .
C18 C 0.8193(4) 0.42377(10) 0.1687(3) 0.0490(11) Uani 1 1 d . . . . .
H18 H 0.816231 0.448109 0.175558 0.059 Uiso 1 1 calc R U . . .
C19 C 0.8252(3) 0.40181(9) 0.2329(2) 0.0418(10) Uani 1 1 d . . . . .
H19 H 0.825941 0.411110 0.284213 0.050 Uiso 1 1 calc R U . . .
C20 C 0.8300(3) 0.36624(8) 0.2224(2) 0.0318(8) Uani 1 1 d . . . . .
H20 H 0.836410 0.351742 0.267311 0.038 Uiso 1 1 calc R U . . .
C21 C 0.8919(3) 0.28836(7) 0.21053(16) 0.0189(7) Uani 1 1 d . . . . .
C22 C 1.0211(3) 0.29920(8) 0.24266(17) 0.0232(7) Uani 1 1 d . . . . .
H22 H 1.061503 0.318823 0.220694 0.028 Uiso 1 1 calc R U . . .
C23 C 1.0926(3) 0.28248(8) 0.30517(18) 0.0268(8) Uani 1 1 d . . . . .
H23 H 1.180228 0.290706 0.324916 0.032 Uiso 1 1 calc R U . . .
C24 C 1.0370(3) 0.25381(8) 0.33916(18) 0.0254(7) Uani 1 1 d . . . . .
H24 H 1.084668 0.242602 0.382847 0.030 Uiso 1 1 calc R U . . .
C25 C 0.9112(3) 0.24195(8) 0.30809(18) 0.0273(8) Uani 1 1 d . . . . .
H25 H 0.871559 0.222263 0.330229 0.033 Uiso 1 1 calc R U . . .
C26 C 0.8422(3) 0.25861(8) 0.24473(18) 0.0247(7) Uani 1 1 d . . . . .
H26 H 0.756995 0.249415 0.223465 0.030 Uiso 1 1 calc R U . . .
C27 C 0.8786(3) 0.29449(8) 0.05779(17) 0.0217(7) Uani 1 1 d . . . . .
C28 C 0.9901(3) 0.30999(9) 0.02548(18) 0.0272(8) Uani 1 1 d . . . . .
H28 H 1.026443 0.330835 0.048083 0.033 Uiso 1 1 calc R U . . .
C29 C 1.0492(3) 0.29621(9) -0.03776(18) 0.0325(8) Uani 1 1 d . . . . .
H29 H 1.123692 0.307842 -0.057894 0.039 Uiso 1 1 calc R U . . .
C30 C 1.0012(3) 0.26573(9) -0.07209(19) 0.0348(9) Uani 1 1 d . . . . .
H30 H 1.041679 0.256366 -0.115739 0.042 Uiso 1 1 calc R U . . .
C31 C 0.8931(3) 0.24911(9) -0.04165(18) 0.0325(8) Uani 1 1 d . . . . .
H31 H 0.858882 0.228054 -0.064212 0.039 Uiso 1 1 calc R U . . .
C32 C 0.8342(3) 0.26330(8) 0.02224(18) 0.0264(7) Uani 1 1 d . . . . .
H32 H 0.760802 0.251295 0.042575 0.032 Uiso 1 1 calc R U . . .
C33 C 0.6449(3) 0.30225(7) 0.13018(17) 0.0200(7) Uani 1 1 d . . . . .
C34 C 0.5633(3) 0.30277(8) 0.05824(18) 0.0252(7) Uani 1 1 d . . . . .
H34 H 0.606894 0.305140 0.011226 0.030 Uiso 1 1 calc R U . . .
C35 C 0.4221(3) 0.29996(8) 0.0532(2) 0.0313(8) Uani 1 1 d . . . . .
H35 H 0.371402 0.300231 0.003196 0.038 Uiso 1 1 calc R U . . .
C36 C 0.3537(3) 0.29676(8) 0.1204(2) 0.0343(9) Uani 1 1 d . . . . .
H36 H 0.256907 0.294661 0.116874 0.041 Uiso 1 1 calc R U . . .
C37 C 0.4294(3) 0.29668(8) 0.1923(2) 0.0294(8) Uani 1 1 d . . . . .
H37 H 0.384693 0.294750 0.238984 0.035 Uiso 1 1 calc R U . . .
C38 C 0.5713(3) 0.29943(7) 0.19638(18) 0.0244(7) Uani 1 1 d . . . . .
H38 H 0.620920 0.299402 0.246670 0.029 Uiso 1 1 calc R U . . .
C39 C 0.0974(4) 0.40119(11) -0.0801(3) 0.0661(13) Uani 1 1 d . . . . .
H39A H 0.114265 0.392766 -0.132299 0.099 Uiso 1 1 calc R U . . .
H39B H 0.082204 0.426211 -0.082172 0.099 Uiso 1 1 calc R U . . .
H39C H 0.016386 0.389715 -0.062846 0.099 Uiso 1 1 calc R U . . .
C40 C 0.2202(4) 0.39328(10) -0.0229(2) 0.0474(10) Uani 1 1 d . . . . .
H40A H 0.236454 0.368036 -0.022274 0.057 Uiso 1 1 calc R U . . .
H40B H 0.199541 0.400226 0.030419 0.057 Uiso 1 1 calc R U . . .
C41 C 0.3496(4) 0.41156(9) -0.04259(19) 0.0359(9) Uani 1 1 d . . . . .
H41A H 0.363561 0.406917 -0.098137 0.043 Uiso 1 1 calc R U . . .
H41B H 0.336821 0.436780 -0.036928 0.043 Uiso 1 1 calc R U . . .
C42 C 0.4766(3) 0.40081(9) 0.00791(18) 0.0338(8) Uani 1 1 d . . . . .
H42B H 0.490185 0.375616 0.002210 0.041 Uiso 1 1 calc R U . . .
H42A H 0.556866 0.412666 -0.010770 0.041 Uiso 1 1 calc R U . . .
C43 C 0.4486(3) 0.44111(8) 0.1230(2) 0.0313(8) Uani 1 1 d . . . . .
H43 H 0.432665 0.462105 0.094942 0.038 Uiso 1 1 calc R U . . .
C44 C 0.4556(3) 0.43720(8) 0.2007(2) 0.0319(8) Uani 1 1 d . . . . .
H44 H 0.445312 0.454910 0.238161 0.038 Uiso 1 1 calc R U . . .
C45 C 0.4881(3) 0.38625(8) 0.14865(18) 0.0265(7) Uani 1 1 d . . . . .
H45 H 0.504409 0.362233 0.142795 0.032 Uiso 1 1 calc R U . . .
C46 C 0.4921(3) 0.38667(9) 0.29300(19) 0.0357(9) Uani 1 1 d . . . . .
H46B H 0.533102 0.403376 0.332149 0.043 Uiso 1 1 calc R U . . .
H46A H 0.555070 0.366723 0.292121 0.043 Uiso 1 1 calc R U . . .
C47 C 0.2636(3) 0.41209(9) 0.3776(2) 0.0349(9) Uani 1 1 d . . . . .
C48 C 0.1556(4) 0.43159(12) 0.3449(2) 0.0567(12) Uani 1 1 d . . . . .
H48 H 0.109163 0.425252 0.295900 0.068 Uiso 1 1 calc R U . . .
C49 C 0.1148(4) 0.46119(14) 0.3853(3) 0.0692(14) Uani 1 1 d . . . . .
H49 H 0.040892 0.474877 0.363022 0.083 Uiso 1 1 calc R U . . .
C50 C 0.1804(5) 0.47023(12) 0.4557(3) 0.0615(12) Uani 1 1 d . . . . .
H50 H 0.151871 0.490048 0.482613 0.074 Uiso 1 1 calc R U . . .
C51 C 0.2868(5) 0.45082(11) 0.4874(2) 0.0547(11) Uani 1 1 d . . . . .
H51 H 0.332484 0.457201 0.536629 0.066 Uiso 1 1 calc R U . . .
C52 C 0.3292(4) 0.42202(10) 0.4492(2) 0.0427(9) Uani 1 1 d . . . . .
H52 H 0.404133 0.408820 0.472011 0.051 Uiso 1 1 calc R U . . .
C53 C 0.4892(3) 0.52507(8) 0.28501(18) 0.0251(7) Uani 1 1 d . . . . .
C54 C 0.6152(3) 0.52483(9) 0.2522(2) 0.0339(8) Uani 1 1 d . . . . .
H54 H 0.626126 0.539103 0.208053 0.041 Uiso 1 1 calc R U . . .
C55 C 0.7248(4) 0.50440(10) 0.2820(2) 0.0428(10) Uani 1 1 d . . . . .
H55 H 0.808946 0.505269 0.258716 0.051 Uiso 1 1 calc R U . . .
C56 C 0.7119(4) 0.48312(9) 0.3446(2) 0.0417(10) Uani 1 1 d . . . . .
H56 H 0.786831 0.469294 0.365081 0.050 Uiso 1 1 calc R U . . .
C57 C 0.5892(3) 0.48192(9) 0.3778(2) 0.0358(9) Uani 1 1 d . . . . .
H57 H 0.579130 0.467023 0.420937 0.043 Uiso 1 1 calc R U . . .
C58 C 0.4806(3) 0.50237(8) 0.34835(18) 0.0282(8) Uani 1 1 d . . . . .
H58 H 0.396916 0.500990 0.371980 0.034 Uiso 1 1 calc R U . . .
C59 C 0.2534(3) 0.55690(8) 0.31462(19) 0.0274(8) Uani 1 1 d . . . . .
C60 C 0.3032(4) 0.56567(9) 0.3910(2) 0.0385(9) Uani 1 1 d . . . . .
H60 H 0.399342 0.565495 0.404231 0.046 Uiso 1 1 calc R U . . .
C61 C 0.2183(5) 0.57470(10) 0.4490(2) 0.0519(11) Uani 1 1 d . . . . .
H61 H 0.257041 0.580135 0.500352 0.062 Uiso 1 1 calc R U . . .
C62 C 0.0793(5) 0.57571(11) 0.4317(3) 0.0633(13) Uani 1 1 d . . . . .
H62 H 0.020920 0.581439 0.471014 0.076 Uiso 1 1 calc R U . . .
C63 C 0.0254(4) 0.56829(10) 0.3564(3) 0.0591(12) Uani 1 1 d . . . . .
H63 H -0.070735 0.569219 0.343396 0.071 Uiso 1 1 calc R U . . .
C64 C 0.1116(4) 0.55944(9) 0.2995(2) 0.0407(9) Uani 1 1 d . . . . .
H64 H 0.072013 0.554904 0.247805 0.049 Uiso 1 1 calc R U . . .
C65 C 0.4010(3) 0.58584(8) 0.21548(17) 0.0229(7) Uani 1 1 d . . . . .
C66 C 0.5154(3) 0.60452(8) 0.24641(19) 0.0309(8) Uani 1 1 d . . . . .
H66 H 0.575334 0.594230 0.286533 0.037 Uiso 1 1 calc R U . . .
C67 C 0.5451(4) 0.63764(9) 0.2207(2) 0.0396(9) Uani 1 1 d . . . . .
H67 H 0.624687 0.649259 0.242969 0.048 Uiso 1 1 calc R U . . .
C68 C 0.4602(4) 0.65359(9) 0.1635(2) 0.0366(9) Uani 1 1 d . . . . .
H68 H 0.480774 0.676051 0.145579 0.044 Uiso 1 1 calc R U . . .
C69 C 0.3448(3) 0.63647(8) 0.13266(18) 0.0299(8) Uani 1 1 d . . . . .
H69 H 0.284589 0.647210 0.093373 0.036 Uiso 1 1 calc R U . . .
C70 C 0.3161(3) 0.60347(8) 0.15879(18) 0.0259(7) Uani 1 1 d . . . . .
H70 H 0.234940 0.592385 0.137093 0.031 Uiso 1 1 calc R U . . .
C71 C 0.2852(3) 0.52444(8) 0.1743(2) 0.0296(8) Uani 1 1 d . . . . .
C72 C 0.3251(5) 0.52782(9) 0.0981(2) 0.0466(10) Uani 1 1 d . . . . .
H72 H 0.397336 0.543339 0.089709 0.056 Uiso 1 1 calc R U . . .
C73 C 0.2646(6) 0.50975(11) 0.0346(3) 0.0723(15) Uani 1 1 d . U . . .
H73 H 0.293742 0.513087 -0.016239 0.087 Uiso 1 1 calc R U . . .
C74 C 0.1627(6) 0.48712(14) 0.0462(4) 0.0835(18) Uani 1 1 d . U . . .
H74 H 0.118192 0.475165 0.002594 0.100 Uiso 1 1 calc R U . . .
C75 C 0.1234(4) 0.48129(12) 0.1190(4) 0.0778(16) Uani 1 1 d . U . . .
H75 H 0.054215 0.464755 0.126388 0.093 Uiso 1 1 calc R U . . .
C76 C 0.1852(3) 0.49973(9) 0.1831(3) 0.0506(11) Uani 1 1 d . . . . .
H76 H 0.157952 0.495212 0.233892 0.061 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 C9 1.914(3) . ?
Se1 C8 1.951(3) . ?
N1 C7 1.323(4) . ?
N1 C6 1.370(4) . ?
N1 C8 1.455(4) . ?
C1 C2 1.477(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
B1 C21 1.638(4) . ?
B1 C27 1.641(4) . ?
B1 C15 1.648(5) . ?
B1 C33 1.650(4) . ?
Se2 C47 1.926(4) . ?
Se2 C46 1.957(3) . ?
N2 C7 1.334(4) . ?
N2 C5 1.361(4) . ?
N2 C4 1.471(4) . ?
C2 C3 1.524(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
B2 C53 1.638(5) . ?
B2 C65 1.644(5) . ?
B2 C59 1.650(5) . ?
B2 C71 1.651(5) . ?
N3 C45 1.339(4) . ?
N3 C44 1.372(4) . ?
N3 C46 1.446(4) . ?
C3 C4 1.467(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N4 C45 1.321(4) . ?
N4 C43 1.381(4) . ?
N4 C42 1.468(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.335(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.379(5) . ?
C9 C10 1.390(5) . ?
C10 C11 1.391(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.367(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.374(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.398(4) . ?
C15 C20 1.406(4) . ?
C16 C17 1.386(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.365(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.400(4) . ?
C21 C22 1.400(4) . ?
C22 C23 1.386(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.403(4) . ?
C27 C28 1.405(4) . ?
C28 C29 1.381(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.396(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.403(4) . ?
C33 C34 1.407(4) . ?
C34 C35 1.385(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.513(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.519(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.509(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42B 0.9900 . ?
C42 H42A 0.9900 . ?
C43 C44 1.335(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 H46B 0.9900 . ?
C46 H46A 0.9900 . ?
C47 C48 1.378(5) . ?
C47 C52 1.385(5) . ?
C48 C49 1.415(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.360(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.359(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.377(5) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.405(4) . ?
C53 C58 1.405(4) . ?
C54 C55 1.394(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.367(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.378(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.385(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C64 1.395(5) . ?
C59 C60 1.397(5) . ?
C60 C61 1.397(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.370(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.378(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.391(5) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C70 1.398(4) . ?
C65 C66 1.398(4) . ?
C66 C67 1.395(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.374(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.375(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.390(4) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C76 1.388(5) . ?
C71 C72 1.404(5) . ?
C72 C73 1.380(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.357(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.357(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.401(6) . ?
C75 H75 0.9500 . ?
C76 H76 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
C9 Se1 C8 97.28(13) . . ?
C7 N1 C6 108.5(3) . . ?
C7 N1 C8 124.8(3) . . ?
C6 N1 C8 126.7(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C21 B1 C27 106.0(2) . . ?
C21 B1 C15 110.6(2) . . ?
C27 B1 C15 113.4(2) . . ?
C21 B1 C33 112.2(2) . . ?
C27 B1 C33 111.6(2) . . ?
C15 B1 C33 103.2(2) . . ?
C47 Se2 C46 98.81(14) . . ?
C7 N2 C5 108.8(3) . . ?
C7 N2 C4 125.9(3) . . ?
C5 N2 C4 125.3(3) . . ?
C1 C2 C3 115.8(5) . . ?
C1 C2 H2A 108.3 . . ?
C3 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
C3 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C53 B2 C65 113.2(2) . . ?
C53 B2 C59 111.1(3) . . ?
C65 B2 C59 103.5(2) . . ?
C53 B2 C71 106.1(2) . . ?
C65 B2 C71 110.0(3) . . ?
C59 B2 C71 113.1(3) . . ?
C45 N3 C44 108.4(3) . . ?
C45 N3 C46 124.9(3) . . ?
C44 N3 C46 126.7(3) . . ?
C4 C3 C2 110.0(4) . . ?
C4 C3 H3A 109.7 . . ?
C2 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C45 N4 C43 108.7(3) . . ?
C45 N4 C42 124.3(3) . . ?
C43 N4 C42 126.9(3) . . ?
C3 C4 N2 112.7(3) . . ?
C3 C4 H4A 109.0 . . ?
N2 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
N2 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 N2 107.2(3) . . ?
C6 C5 H5 126.4 . . ?
N2 C5 H5 126.4 . . ?
C5 C6 N1 107.5(3) . . ?
C5 C6 H6 126.2 . . ?
N1 C6 H6 126.2 . . ?
N1 C7 N2 108.0(3) . . ?
N1 C7 H7 126.0 . . ?
N2 C7 H7 126.0 . . ?
N1 C8 Se1 111.6(2) . . ?
N1 C8 H8A 109.3 . . ?
Se1 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
Se1 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C14 C9 C10 120.0(3) . . ?
C14 C9 Se1 119.3(3) . . ?
C10 C9 Se1 120.6(3) . . ?
C9 C10 C11 119.0(4) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.2(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 120.0(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 120.1(4) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C20 114.8(3) . . ?
C16 C15 B1 123.3(3) . . ?
C20 C15 B1 121.7(3) . . ?
C17 C16 C15 122.8(4) . . ?
C17 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C18 C17 C16 120.9(4) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 118.6(4) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C18 C19 C20 120.3(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 122.5(3) . . ?
C19 C20 H20 118.7 . . ?
C15 C20 H20 118.7 . . ?
C26 C21 C22 114.8(3) . . ?
C26 C21 B1 124.1(3) . . ?
C22 C21 B1 121.0(3) . . ?
C23 C22 C21 122.7(3) . . ?
C23 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 118.5(3) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 123.1(3) . . ?
C25 C26 H26 118.4 . . ?
C21 C26 H26 118.4 . . ?
C32 C27 C28 114.7(3) . . ?
C32 C27 B1 120.8(3) . . ?
C28 C27 B1 124.3(3) . . ?
C29 C28 C27 122.8(3) . . ?
C29 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C28 C29 C30 120.8(3) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C31 118.7(3) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
C30 C31 C32 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 123.0(3) . . ?
C31 C32 H32 118.5 . . ?
C27 C32 H32 118.5 . . ?
C38 C33 C34 114.5(3) . . ?
C38 C33 B1 123.0(3) . . ?
C34 C33 B1 122.2(3) . . ?
C35 C34 C33 122.7(3) . . ?
C35 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?
C34 C35 C36 120.7(3) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C37 C36 C35 118.6(3) . . ?
C37 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
C36 C37 C38 120.0(3) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C33 123.5(3) . . ?
C37 C38 H38 118.3 . . ?
C33 C38 H38 118.3 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C39 C40 C41 113.2(3) . . ?
C39 C40 H40A 108.9 . . ?
C41 C40 H40A 108.9 . . ?
C39 C40 H40B 108.9 . . ?
C41 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C42 C41 C40 114.1(3) . . ?
C42 C41 H41A 108.7 . . ?
C40 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
C40 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
N4 C42 C41 112.6(3) . . ?
N4 C42 H42B 109.1 . . ?
C41 C42 H42B 109.1 . . ?
N4 C42 H42A 109.1 . . ?
C41 C42 H42A 109.1 . . ?
H42B C42 H42A 107.8 . . ?
C44 C43 N4 107.3(3) . . ?
C44 C43 H43 126.4 . . ?
N4 C43 H43 126.4 . . ?
C43 C44 N3 107.4(3) . . ?
C43 C44 H44 126.3 . . ?
N3 C44 H44 126.3 . . ?
N4 C45 N3 108.2(3) . . ?
N4 C45 H45 125.9 . . ?
N3 C45 H45 125.9 . . ?
N3 C46 Se2 113.7(2) . . ?
N3 C46 H46B 108.8 . . ?
Se2 C46 H46B 108.8 . . ?
N3 C46 H46A 108.8 . . ?
Se2 C46 H46A 108.8 . . ?
H46B C46 H46A 107.7 . . ?
C48 C47 C52 119.1(4) . . ?
C48 C47 Se2 120.2(3) . . ?
C52 C47 Se2 120.7(3) . . ?
C47 C48 C49 119.1(4) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 H48 120.5 . . ?
C50 C49 C48 120.7(4) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C51 C50 C49 119.8(4) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C52 120.8(4) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C51 C52 C47 120.6(4) . . ?
C51 C52 H52 119.7 . . ?
C47 C52 H52 119.7 . . ?
C54 C53 C58 115.0(3) . . ?
C54 C53 B2 122.4(3) . . ?
C58 C53 B2 122.4(3) . . ?
C55 C54 C53 122.3(3) . . ?
C55 C54 H54 118.8 . . ?
C53 C54 H54 118.8 . . ?
C56 C55 C54 120.4(3) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C55 C56 C57 119.4(3) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C56 C57 C58 120.2(3) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C57 C58 C53 122.7(3) . . ?
C57 C58 H58 118.7 . . ?
C53 C58 H58 118.7 . . ?
C64 C59 C60 114.5(3) . . ?
C64 C59 B2 124.0(3) . . ?
C60 C59 B2 121.2(3) . . ?
C59 C60 C61 123.1(4) . . ?
C59 C60 H60 118.5 . . ?
C61 C60 H60 118.5 . . ?
C62 C61 C60 120.0(4) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C63 119.1(4) . . ?
C61 C62 H62 120.5 . . ?
C63 C62 H62 120.5 . . ?
C62 C63 C64 120.0(4) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 C59 123.2(4) . . ?
C63 C64 H64 118.4 . . ?
C59 C64 H64 118.4 . . ?
C70 C65 C66 114.7(3) . . ?
C70 C65 B2 121.0(3) . . ?
C66 C65 B2 124.0(3) . . ?
C67 C66 C65 122.6(3) . . ?
C67 C66 H66 118.7 . . ?
C65 C66 H66 118.7 . . ?
C68 C67 C66 120.5(3) . . ?
C68 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
C67 C68 C69 118.8(3) . . ?
C67 C68 H68 120.6 . . ?
C69 C68 H68 120.6 . . ?
C68 C69 C70 120.2(3) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
C69 C70 C65 123.1(3) . . ?
C69 C70 H70 118.4 . . ?
C65 C70 H70 118.4 . . ?
C76 C71 C72 115.1(3) . . ?
C76 C71 B2 123.7(3) . . ?
C72 C71 B2 121.2(3) . . ?
C73 C72 C71 123.3(4) . . ?
C73 C72 H72 118.3 . . ?
C71 C72 H72 118.3 . . ?
C74 C73 C72 118.8(5) . . ?
C74 C73 H73 120.6 . . ?
C72 C73 H73 120.6 . . ?
C73 C74 C75 121.1(5) . . ?
C73 C74 H74 119.5 . . ?
C75 C74 H74 119.5 . . ?
C74 C75 C76 119.8(5) . . ?
C74 C75 H75 120.1 . . ?
C76 C75 H75 120.1 . . ?
C71 C76 C75 121.8(4) . . ?
C71 C76 H76 119.1 . . ?
C75 C76 H76 119.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 163.5(5) . . . . ?
C2 C3 C4 N2 51.1(5) . . . . ?
C7 N2 C4 C3 53.5(5) . . . . ?
C5 N2 C4 C3 -125.0(4) . . . . ?
C7 N2 C5 C6 0.2(4) . . . . ?
C4 N2 C5 C6 179.0(3) . . . . ?
N2 C5 C6 N1 -0.4(4) . . . . ?
C7 N1 C6 C5 0.4(3) . . . . ?
C8 N1 C6 C5 -179.4(3) . . . . ?
C6 N1 C7 N2 -0.2(3) . . . . ?
C8 N1 C7 N2 179.5(3) . . . . ?
C5 N2 C7 N1 0.0(3) . . . . ?
C4 N2 C7 N1 -178.7(3) . . . . ?
C7 N1 C8 Se1 -123.7(3) . . . . ?
C6 N1 C8 Se1 56.0(3) . . . . ?
C14 C9 C10 C11 -0.2(5) . . . . ?
Se1 C9 C10 C11 -179.7(3) . . . . ?
C9 C10 C11 C12 0.7(6) . . . . ?
C10 C11 C12 C13 -0.8(7) . . . . ?
C11 C12 C13 C14 0.4(6) . . . . ?
C10 C9 C14 C13 -0.2(5) . . . . ?
Se1 C9 C14 C13 179.3(3) . . . . ?
C12 C13 C14 C9 0.1(6) . . . . ?
C21 B1 C15 C16 152.8(3) . . . . ?
C27 B1 C15 C16 33.9(4) . . . . ?
C33 B1 C15 C16 -87.0(3) . . . . ?
C21 B1 C15 C20 -33.8(4) . . . . ?
C27 B1 C15 C20 -152.7(3) . . . . ?
C33 B1 C15 C20 86.4(3) . . . . ?
C20 C15 C16 C17 -0.4(5) . . . . ?
B1 C15 C16 C17 173.4(3) . . . . ?
C15 C16 C17 C18 -1.0(5) . . . . ?
C16 C17 C18 C19 1.2(5) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C18 C19 C20 C15 -1.7(5) . . . . ?
C16 C15 C20 C19 1.8(4) . . . . ?
B1 C15 C20 C19 -172.1(3) . . . . ?
C27 B1 C21 C26 -96.7(3) . . . . ?
C15 B1 C21 C26 140.0(3) . . . . ?
C33 B1 C21 C26 25.4(4) . . . . ?
C27 B1 C21 C22 80.5(3) . . . . ?
C15 B1 C21 C22 -42.8(4) . . . . ?
C33 B1 C21 C22 -157.5(3) . . . . ?
C26 C21 C22 C23 -2.0(4) . . . . ?
B1 C21 C22 C23 -179.4(3) . . . . ?
C21 C22 C23 C24 -0.3(5) . . . . ?
C22 C23 C24 C25 1.5(4) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C24 C25 C26 C21 -2.0(5) . . . . ?
C22 C21 C26 C25 3.2(4) . . . . ?
B1 C21 C26 C25 -179.5(3) . . . . ?
C21 B1 C27 C32 82.5(3) . . . . ?
C15 B1 C27 C32 -156.0(3) . . . . ?
C33 B1 C27 C32 -40.0(4) . . . . ?
C21 B1 C27 C28 -91.5(3) . . . . ?
C15 B1 C27 C28 30.0(4) . . . . ?
C33 B1 C27 C28 146.0(3) . . . . ?
C32 C27 C28 C29 1.8(4) . . . . ?
B1 C27 C28 C29 176.1(3) . . . . ?
C27 C28 C29 C30 -0.8(5) . . . . ?
C28 C29 C30 C31 -0.3(5) . . . . ?
C29 C30 C31 C32 0.3(5) . . . . ?
C30 C31 C32 C27 0.8(5) . . . . ?
C28 C27 C32 C31 -1.7(4) . . . . ?
B1 C27 C32 C31 -176.3(3) . . . . ?
C21 B1 C33 C38 36.3(4) . . . . ?
C27 B1 C33 C38 155.1(3) . . . . ?
C15 B1 C33 C38 -82.8(3) . . . . ?
C21 B1 C33 C34 -150.5(3) . . . . ?
C27 B1 C33 C34 -31.7(4) . . . . ?
C15 B1 C33 C34 90.4(3) . . . . ?
C38 C33 C34 C35 -1.3(4) . . . . ?
B1 C33 C34 C35 -175.0(3) . . . . ?
C33 C34 C35 C36 0.6(5) . . . . ?
C34 C35 C36 C37 0.5(5) . . . . ?
C35 C36 C37 C38 -0.6(5) . . . . ?
C36 C37 C38 C33 -0.2(5) . . . . ?
C34 C33 C38 C37 1.2(4) . . . . ?
B1 C33 C38 C37 174.8(3) . . . . ?
C39 C40 C41 C42 -173.1(3) . . . . ?
C45 N4 C42 C41 126.0(3) . . . . ?
C43 N4 C42 C41 -57.8(4) . . . . ?
C40 C41 C42 N4 -62.4(4) . . . . ?
C45 N4 C43 C44 -0.2(4) . . . . ?
C42 N4 C43 C44 -176.8(3) . . . . ?
N4 C43 C44 N3 0.2(4) . . . . ?
C45 N3 C44 C43 -0.1(4) . . . . ?
C46 N3 C44 C43 -178.1(3) . . . . ?
C43 N4 C45 N3 0.1(3) . . . . ?
C42 N4 C45 N3 176.9(3) . . . . ?
C44 N3 C45 N4 0.0(3) . . . . ?
C46 N3 C45 N4 178.1(3) . . . . ?
C45 N3 C46 Se2 -89.3(3) . . . . ?
C44 N3 C46 Se2 88.4(3) . . . . ?
C52 C47 C48 C49 0.0(5) . . . . ?
Se2 C47 C48 C49 177.6(3) . . . . ?
C47 C48 C49 C50 -0.5(6) . . . . ?
C48 C49 C50 C51 0.5(6) . . . . ?
C49 C50 C51 C52 0.0(6) . . . . ?
C50 C51 C52 C47 -0.4(6) . . . . ?
C48 C47 C52 C51 0.4(5) . . . . ?
Se2 C47 C52 C51 -177.2(3) . . . . ?
C65 B2 C53 C54 -39.3(4) . . . . ?
C59 B2 C53 C54 -155.2(3) . . . . ?
C71 B2 C53 C54 81.5(4) . . . . ?
C65 B2 C53 C58 146.1(3) . . . . ?
C59 B2 C53 C58 30.2(4) . . . . ?
C71 B2 C53 C58 -93.1(3) . . . . ?
C58 C53 C54 C55 -2.0(5) . . . . ?
B2 C53 C54 C55 -177.0(3) . . . . ?
C53 C54 C55 C56 1.1(5) . . . . ?
C54 C55 C56 C57 0.3(5) . . . . ?
C55 C56 C57 C58 -0.7(5) . . . . ?
C56 C57 C58 C53 -0.4(5) . . . . ?
C54 C53 C58 C57 1.7(4) . . . . ?
B2 C53 C58 C57 176.7(3) . . . . ?
C53 B2 C59 C64 -146.4(3) . . . . ?
C65 B2 C59 C64 91.9(4) . . . . ?
C71 B2 C59 C64 -27.2(4) . . . . ?
C53 B2 C59 C60 39.0(4) . . . . ?
C65 B2 C59 C60 -82.7(3) . . . . ?
C71 B2 C59 C60 158.2(3) . . . . ?
C64 C59 C60 C61 2.9(5) . . . . ?
B2 C59 C60 C61 178.0(3) . . . . ?
C59 C60 C61 C62 -0.9(6) . . . . ?
C60 C61 C62 C63 -1.1(6) . . . . ?
C61 C62 C63 C64 0.9(6) . . . . ?
C62 C63 C64 C59 1.3(6) . . . . ?
C60 C59 C64 C63 -3.1(5) . . . . ?
B2 C59 C64 C63 -178.0(3) . . . . ?
C53 B2 C65 C70 157.4(3) . . . . ?
C59 B2 C65 C70 -82.3(3) . . . . ?
C71 B2 C65 C70 38.8(4) . . . . ?
C53 B2 C65 C66 -28.6(4) . . . . ?
C59 B2 C65 C66 91.7(3) . . . . ?
C71 B2 C65 C66 -147.2(3) . . . . ?
C70 C65 C66 C67 -2.2(4) . . . . ?
B2 C65 C66 C67 -176.5(3) . . . . ?
C65 C66 C67 C68 0.8(5) . . . . ?
C66 C67 C68 C69 0.7(5) . . . . ?
C67 C68 C69 C70 -0.5(5) . . . . ?
C68 C69 C70 C65 -1.0(5) . . . . ?
C66 C65 C70 C69 2.3(4) . . . . ?
B2 C65 C70 C69 176.8(3) . . . . ?
C53 B2 C71 C76 88.2(4) . . . . ?
C65 B2 C71 C76 -149.0(3) . . . . ?
C59 B2 C71 C76 -33.9(4) . . . . ?
C53 B2 C71 C72 -89.7(3) . . . . ?
C65 B2 C71 C72 33.1(4) . . . . ?
C59 B2 C71 C72 148.3(3) . . . . ?
C76 C71 C72 C73 3.9(5) . . . . ?
B2 C71 C72 C73 -178.0(3) . . . . ?
C71 C72 C73 C74 -1.0(6) . . . . ?
C72 C73 C74 C75 -2.2(7) . . . . ?
C73 C74 C75 C76 2.3(7) . . . . ?
C72 C71 C76 C75 -3.8(5) . . . . ?
B2 C71 C76 C75 178.2(3) . . . . ?
C74 C75 C76 C71 0.9(6) . . . . ?

_refine_diff_density_max         1.350
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.066


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methylene dichloride'
