# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_b2ccb2_auto
_database_code_depnum_ccdc_archive 'CCDC 2357519'
loop_
_audit_author_name
_audit_author_address
'Yuki Shibutani'
;the University of Tokyo
Japan
;
_audit_update_record             
;
2024-09-03 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;
_audit_creation_date             2024-03-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H32 B2 N2'
_chemical_formula_sum            'C31 H32 B2 N2'
_chemical_formula_weight         454.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         C60H60B4N4
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.9465(4)
_cell_length_b                   14.8115(4)
_cell_length_c                   22.4995(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5314.2(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14945
_cell_measurement_temperature    93
_cell_measurement_theta_max      29.8400
_cell_measurement_theta_min      3.1350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            42031
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.588
_diffrn_reflns_theta_min         2.555
_diffrn_ambient_temperature      93
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  67.00   0.50   12.83    --    0.80  46.00-150.00  312
  2  ω     45.00  76.00   0.50   12.83    --    0.80   9.00 -60.00   62
  3  ω    -84.00 -58.00   0.50   12.83    --    0.80  28.00  90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0333407000
_diffrn_orient_matrix_UB_12      0.0283812000
_diffrn_orient_matrix_UB_13      -0.0092313000
_diffrn_orient_matrix_UB_21      0.0120511000
_diffrn_orient_matrix_UB_22      0.0061675000
_diffrn_orient_matrix_UB_23      0.0300791000
_diffrn_orient_matrix_UB_31      0.0268559000
_diffrn_orient_matrix_UB_32      -0.0380772000
_diffrn_orient_matrix_UB_33      -0.0020356000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5901
_reflns_number_total             6786
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         6786
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0735P)²+2.3055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1326
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C15(H15), C13(H13), C27(H27), C31(H31), C21(H21), C30(H30),
 C28(H28), C29(H29), C25(H25), C22(H22), C23(H23), C24(H24)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.56287(6) 0.62696(6) 0.37604(4) 0.01510(19) Uani 1 1 d . . . . .
N2 N 0.54316(6) 0.72231(6) 0.37912(4) 0.01530(19) Uani 1 1 d . . . . .
C1 C 0.50859(6) 0.67084(6) 0.27979(5) 0.0131(2) Uani 1 1 d . . . . .
C11 C 0.46395(7) 0.84855(7) 0.32654(5) 0.0138(2) Uani 1 1 d . . . . .
C2 C 0.56051(6) 0.48659(7) 0.30958(5) 0.0134(2) Uani 1 1 d . . . . .
C16 C 0.50703(7) 0.93108(7) 0.32410(5) 0.0146(2) Uani 1 1 d . . . . .
C26 C 0.52351(7) 0.75442(7) 0.43740(5) 0.0164(2) Uani 1 1 d . . . . .
C3 C 0.63957(7) 0.46411(7) 0.28650(5) 0.0152(2) Uani 1 1 d . . . . .
C12 C 0.37747(7) 0.84950(7) 0.34008(5) 0.0159(2) Uani 1 1 d . . . . .
C7 C 0.50602(7) 0.41706(7) 0.32771(5) 0.0144(2) Uani 1 1 d . . . . .
C6 C 0.53044(7) 0.32734(7) 0.32076(5) 0.0163(2) Uani 1 1 d . . . . .
H6 H 0.492819 0.280662 0.332064 0.020 Uiso 1 1 calc R U . . .
C4 C 0.66285(7) 0.37366(7) 0.28084(5) 0.0176(2) Uani 1 1 d . . . . .
H4 H 0.716552 0.359093 0.265270 0.021 Uiso 1 1 calc R U . . .
C15 C 0.46382(7) 1.01193(7) 0.33454(5) 0.0170(2) Uani 1 1 d . . . . .
H15 H 0.493261 1.067503 0.331519 0.020 Uiso 1 1 calc R U . . .
C20 C 0.62586(7) 0.59707(7) 0.41675(5) 0.0172(2) Uani 1 1 d . . . . .
C13 C 0.33666(7) 0.93091(7) 0.35163(5) 0.0179(2) Uani 1 1 d . . . . .
H13 H 0.278695 0.930288 0.361361 0.022 Uiso 1 1 calc R U . . .
C14 C 0.37896(7) 1.01317(7) 0.34923(5) 0.0180(2) Uani 1 1 d . . . . .
C5 C 0.60872(7) 0.30437(7) 0.29763(5) 0.0178(2) Uani 1 1 d . . . . .
C27 C 0.47679(7) 0.70099(8) 0.47595(5) 0.0198(2) Uani 1 1 d . . . . .
H27 H 0.460557 0.641799 0.464448 0.024 Uiso 1 1 calc R U . . .
C19 C 0.59995(7) 0.93496(8) 0.31136(5) 0.0188(2) Uani 1 1 d . . . . .
H19A H 0.623323 0.873783 0.312419 0.028 Uiso 1 1 calc R U . . .
H19B H 0.627704 0.972301 0.341459 0.028 Uiso 1 1 calc R U . . .
H19C H 0.609125 0.961299 0.271937 0.028 Uiso 1 1 calc R U . . .
C31 C 0.54953(8) 0.84034(8) 0.45487(5) 0.0204(2) Uani 1 1 d . . . . .
H31 H 0.583433 0.875911 0.429238 0.025 Uiso 1 1 calc R U . . .
C8 C 0.70055(7) 0.53782(8) 0.26993(6) 0.0207(2) Uani 1 1 d . . . . .
H8A H 0.671542 0.583902 0.246393 0.031 Uiso 1 1 calc R U . . .
H8B H 0.746512 0.512074 0.246512 0.031 Uiso 1 1 calc R U . . .
H8C H 0.723193 0.565354 0.306142 0.031 Uiso 1 1 calc R U . . .
C10 C 0.42316(7) 0.43840(8) 0.35718(5) 0.0195(2) Uani 1 1 d . . . . .
H10A H 0.431818 0.446530 0.399966 0.029 Uiso 1 1 calc R U . . .
H10B H 0.383911 0.388500 0.350499 0.029 Uiso 1 1 calc R U . . .
H10C H 0.400026 0.493985 0.340170 0.029 Uiso 1 1 calc R U . . .
C21 C 0.62136(8) 0.51104(8) 0.44157(5) 0.0223(2) Uani 1 1 d . . . . .
H21 H 0.574837 0.473063 0.433160 0.027 Uiso 1 1 calc R U . . .
C30 C 0.52538(8) 0.87354(8) 0.51020(6) 0.0246(3) Uani 1 1 d . . . . .
H30 H 0.541793 0.932564 0.521935 0.030 Uiso 1 1 calc R U . . .
C17 C 0.32866(7) 0.76233(8) 0.34445(6) 0.0238(3) Uani 1 1 d . . . . .
H17A H 0.328243 0.732307 0.305633 0.036 Uiso 1 1 calc R U . . .
H17B H 0.270932 0.775402 0.356667 0.036 Uiso 1 1 calc R U . . .
H17C H 0.355132 0.722738 0.373870 0.036 Uiso 1 1 calc R U . . .
C28 C 0.45393(8) 0.73438(9) 0.53133(6) 0.0243(3) Uani 1 1 d . . . . .
H28 H 0.422046 0.697965 0.557743 0.029 Uiso 1 1 calc R U . . .
C29 C 0.47767(9) 0.82112(9) 0.54815(5) 0.0262(3) Uani 1 1 d . . . . .
H29 H 0.461084 0.844298 0.585724 0.031 Uiso 1 1 calc R U . . .
C25 C 0.69274(8) 0.65380(8) 0.43136(6) 0.0243(3) Uani 1 1 d . . . . .
H25 H 0.695563 0.712962 0.415165 0.029 Uiso 1 1 calc R U . . .
C18 C 0.33390(8) 1.10044(8) 0.36257(6) 0.0246(3) Uani 1 1 d . . . . .
H18A H 0.331736 1.109685 0.405670 0.037 Uiso 1 1 calc R U . . .
H18B H 0.276724 1.097552 0.346720 0.037 Uiso 1 1 calc R U . . .
H18C H 0.363989 1.150748 0.343978 0.037 Uiso 1 1 calc R U . . .
C22 C 0.68537(9) 0.48092(9) 0.47878(6) 0.0291(3) Uani 1 1 d . . . . .
H22 H 0.683177 0.421544 0.494672 0.035 Uiso 1 1 calc R U . . .
C9 C 0.63457(9) 0.20681(8) 0.29122(6) 0.0276(3) Uani 1 1 d . . . . .
H9A H 0.641511 0.179919 0.330710 0.041 Uiso 1 1 calc R U . . .
H9B H 0.687742 0.203393 0.269500 0.041 Uiso 1 1 calc R U . . .
H9C H 0.591226 0.173790 0.269288 0.041 Uiso 1 1 calc R U . . .
C23 C 0.75223(9) 0.53685(10) 0.49281(6) 0.0316(3) Uani 1 1 d . . . . .
H23 H 0.795760 0.515924 0.518132 0.038 Uiso 1 1 calc R U . . .
C24 C 0.75513(8) 0.62358(9) 0.46960(7) 0.0312(3) Uani 1 1 d . . . . .
H24 H 0.800113 0.662595 0.479930 0.037 Uiso 1 1 calc R U . . .
B1 B 0.53904(7) 0.58871(8) 0.32066(5) 0.0136(2) Uani 1 1 d . . . . .
B2 B 0.50958(7) 0.75421(8) 0.32470(5) 0.0137(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N2 1.4485(12) . ?
N1 C20 1.4296(14) . ?
N1 B1 1.4206(15) . ?
N2 C26 1.4296(14) . ?
N2 B2 1.4174(15) . ?
C1 C1 1.368(2) 3_655 ?
C1 B1 1.6004(15) . ?
C1 B2 1.5957(15) . ?
C11 C16 1.4033(14) . ?
C11 C12 1.4125(15) . ?
C11 B2 1.5759(15) . ?
C2 C3 1.4036(14) . ?
C2 C7 1.4078(14) . ?
C2 B1 1.5707(15) . ?
C16 C15 1.4014(14) . ?
C16 C19 1.5104(15) . ?
C26 C27 1.3905(16) . ?
C26 C31 1.3951(15) . ?
C3 C4 1.3961(14) . ?
C3 C8 1.5086(15) . ?
C12 C13 1.3947(15) . ?
C12 C17 1.5107(15) . ?
C7 C6 1.3936(14) . ?
C7 C10 1.5118(15) . ?
C6 H6 0.9500 . ?
C6 C5 1.3947(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.3932(15) . ?
C15 H15 0.9500 . ?
C15 C14 1.3932(16) . ?
C20 C21 1.3931(15) . ?
C20 C25 1.3970(16) . ?
C13 H13 0.9500 . ?
C13 C14 1.3937(15) . ?
C14 C18 1.5089(15) . ?
C5 C9 1.5095(15) . ?
C27 H27 0.9500 . ?
C27 C28 1.3893(17) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C30 1.3929(17) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.3935(17) . ?
C30 H30 0.9500 . ?
C30 C29 1.3822(19) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.3919(18) . ?
C29 H29 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.3894(17) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.387(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.387(2) . ?
C24 H24 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 N1 N2 115.07(8) . . ?
B1 N1 N2 111.88(8) . . ?
B1 N1 C20 128.79(9) . . ?
C26 N2 N1 114.57(8) . . ?
B2 N2 N1 111.45(8) . . ?
B2 N2 C26 126.77(9) . . ?
C1 C1 B1 128.58(6) 3_655 . ?
C1 C1 B2 128.50(6) 3_655 . ?
B2 C1 B1 102.79(8) . . ?
C16 C11 C12 118.53(9) . . ?
C16 C11 B2 123.05(9) . . ?
C12 C11 B2 117.73(9) . . ?
C3 C2 C7 119.21(9) . . ?
C3 C2 B1 118.88(9) . . ?
C7 C2 B1 121.59(9) . . ?
C11 C16 C19 121.38(9) . . ?
C15 C16 C11 119.82(10) . . ?
C15 C16 C19 118.79(9) . . ?
C27 C26 N2 120.02(10) . . ?
C27 C26 C31 120.18(10) . . ?
C31 C26 N2 119.78(10) . . ?
C2 C3 C8 119.91(9) . . ?
C4 C3 C2 120.02(10) . . ?
C4 C3 C8 120.04(10) . . ?
C11 C12 C17 120.57(9) . . ?
C13 C12 C11 120.29(10) . . ?
C13 C12 C17 119.11(10) . . ?
C2 C7 C10 120.91(9) . . ?
C6 C7 C2 119.52(10) . . ?
C6 C7 C10 119.52(9) . . ?
C7 C6 H6 119.2 . . ?
C7 C6 C5 121.64(10) . . ?
C5 C6 H6 119.2 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.16(10) . . ?
C5 C4 H4 119.4 . . ?
C16 C15 H15 119.0 . . ?
C14 C15 C16 121.91(10) . . ?
C14 C15 H15 119.0 . . ?
C21 C20 N1 120.25(10) . . ?
C21 C20 C25 119.69(10) . . ?
C25 C20 N1 120.06(10) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.53(10) . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 117.89(10) . . ?
C15 C14 C18 121.40(10) . . ?
C13 C14 C18 120.71(10) . . ?
C6 C5 C9 120.90(10) . . ?
C4 C5 C6 118.43(10) . . ?
C4 C5 C9 120.67(10) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.83(11) . . ?
C28 C27 H27 120.1 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C31 H31 120.3 . . ?
C30 C31 C26 119.45(11) . . ?
C30 C31 H31 120.3 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.73(11) . . ?
C22 C21 H21 120.1 . . ?
C31 C30 H30 119.8 . . ?
C29 C30 C31 120.40(11) . . ?
C29 C30 H30 119.8 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.07(12) . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 120.02(11) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 119.90(11) . . ?
C24 C25 H25 120.0 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.58(12) . . ?
C23 C22 H22 119.7 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.54(12) . . ?
C24 C23 H23 120.2 . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.50(12) . . ?
C23 C24 H24 119.8 . . ?
N1 B1 C1 106.38(9) . . ?
N1 B1 C2 117.71(9) . . ?
C2 B1 C1 134.98(10) . . ?
N2 B2 C1 107.03(9) . . ?
N2 B2 C11 116.58(9) . . ?
C11 B2 C1 134.28(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 N2 C26 C27 -38.44(14) . . . . ?
N1 N2 C26 C31 143.18(10) . . . . ?
N1 N2 B2 C1 -1.29(11) . . . . ?
N1 N2 B2 C11 164.55(9) . . . . ?
N1 C20 C21 C22 176.68(11) . . . . ?
N1 C20 C25 C24 -178.14(12) . . . . ?
N2 N1 C20 C21 145.92(10) . . . . ?
N2 N1 C20 C25 -34.73(14) . . . . ?
N2 N1 B1 C1 6.47(11) . . . . ?
N2 N1 B1 C2 177.08(9) . . . . ?
N2 C26 C27 C28 -176.49(10) . . . . ?
N2 C26 C31 C30 175.72(10) . . . . ?
C1 C1 B1 N1 169.36(13) 3_655 . . . ?
C1 C1 B1 C2 1.1(2) 3_655 . . . ?
C1 C1 B2 N2 -171.26(13) 3_655 . . . ?
C1 C1 B2 C11 26.5(2) 3_655 . . . ?
C11 C16 C15 C14 2.00(16) . . . . ?
C11 C12 C13 C14 1.10(17) . . . . ?
C2 C3 C4 C5 0.17(17) . . . . ?
C2 C7 C6 C5 1.71(16) . . . . ?
C16 C11 C12 C13 -0.99(16) . . . . ?
C16 C11 C12 C17 -178.77(10) . . . . ?
C16 C11 B2 N2 81.96(13) . . . . ?
C16 C11 B2 C1 -117.11(13) . . . . ?
C16 C15 C14 C13 -1.88(17) . . . . ?
C16 C15 C14 C18 177.73(10) . . . . ?
C26 N2 B2 C1 -149.63(10) . . . . ?
C26 N2 B2 C11 16.21(15) . . . . ?
C26 C27 C28 C29 0.05(18) . . . . ?
C26 C31 C30 C29 1.50(18) . . . . ?
C3 C2 C7 C6 -1.95(16) . . . . ?
C3 C2 C7 C10 175.22(10) . . . . ?
C3 C2 B1 N1 -86.61(13) . . . . ?
C3 C2 B1 C1 80.60(15) . . . . ?
C3 C4 C5 C6 -0.44(17) . . . . ?
C3 C4 C5 C9 179.91(11) . . . . ?
C12 C11 C16 C15 -0.51(15) . . . . ?
C12 C11 C16 C19 178.48(10) . . . . ?
C12 C11 B2 N2 -88.39(12) . . . . ?
C12 C11 B2 C1 72.54(16) . . . . ?
C12 C13 C14 C15 0.32(17) . . . . ?
C12 C13 C14 C18 -179.29(11) . . . . ?
C7 C2 C3 C4 1.04(16) . . . . ?
C7 C2 C3 C8 -176.71(10) . . . . ?
C7 C2 B1 N1 86.89(13) . . . . ?
C7 C2 B1 C1 -105.90(14) . . . . ?
C7 C6 C5 C4 -0.50(17) . . . . ?
C7 C6 C5 C9 179.14(11) . . . . ?
C20 N1 N2 C26 -52.04(12) . . . . ?
C20 N1 N2 B2 155.50(9) . . . . ?
C20 N1 B1 C1 -148.85(10) . . . . ?
C20 N1 B1 C2 21.76(16) . . . . ?
C20 C21 C22 C23 2.0(2) . . . . ?
C20 C25 C24 C23 0.9(2) . . . . ?
C27 C26 C31 C30 -2.66(17) . . . . ?
C27 C28 C29 C30 -1.2(2) . . . . ?
C19 C16 C15 C14 -177.02(10) . . . . ?
C31 C26 C27 C28 1.89(17) . . . . ?
C31 C30 C29 C28 0.42(19) . . . . ?
C8 C3 C4 C5 177.91(11) . . . . ?
C10 C7 C6 C5 -175.50(10) . . . . ?
C21 C20 C25 C24 1.21(19) . . . . ?
C21 C22 C23 C24 0.1(2) . . . . ?
C17 C12 C13 C14 178.91(11) . . . . ?
C25 C20 C21 C22 -2.67(18) . . . . ?
C22 C23 C24 C25 -1.6(2) . . . . ?
B1 N1 N2 C26 149.02(9) . . . . ?
B1 N1 N2 B2 -3.44(12) . . . . ?
B1 N1 C20 C21 -59.41(16) . . . . ?
B1 N1 C20 C25 119.94(13) . . . . ?
B1 C1 B2 N2 4.83(11) . . . . ?
B1 C1 B2 C11 -157.38(11) . . . . ?
B1 C2 C3 C4 174.70(10) . . . . ?
B1 C2 C3 C8 -3.05(15) . . . . ?
B1 C2 C7 C6 -175.43(10) . . . . ?
B1 C2 C7 C10 1.74(16) . . . . ?
B2 N2 C26 C27 109.07(13) . . . . ?
B2 N2 C26 C31 -69.31(15) . . . . ?
B2 C1 B1 N1 -6.72(11) . . . . ?
B2 C1 B1 C2 -174.94(11) . . . . ?
B2 C11 C16 C15 -170.79(10) . . . . ?
B2 C11 C16 C19 8.21(16) . . . . ?
B2 C11 C12 C13 169.80(10) . . . . ?
B2 C11 C12 C17 -7.98(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.691
_oxdiff_exptl_absorpt_empirical_full_min 0.745
####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 2357520'
loop_
_audit_author_name
_audit_author_address
'Yuki Shibutani'
;the University of Tokyo
Japan
;
_audit_update_record             
;
2024-09-25 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_compound3Se         
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 6.5 Ratio
RESPONSE: Carbon atoms of one mesityl group (C55-57 and C60) show a
larger anisotropy displacement. Attempts to model the disorder of 
these atoms afforded no change in R-factor.
;
_vrf_PLAT910_compound3Se         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 12 Note
RESPONSE: Some of the FCF reflections were below theta minimum due to 
obstruction from the beam stop and were subsequently omitted from the 
final refinement.
;
_audit_creation_date             2024-04-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H64 B4 N4 Se'
_chemical_formula_sum            'C62 H64 B4 N4 Se'
_chemical_formula_weight         987.37
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C60H60B4N4Se
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   23.3386(7)
_cell_length_b                   22.7872(6)
_cell_length_c                   12.1836(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6479.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14780
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      29.6060
_cell_measurement_theta_min      2.8070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            60274
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.445
_diffrn_reflns_theta_min         2.577
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  89.00   0.50   13.14    --    0.80  46.00-180.00  204
  2  ω    -84.00 -56.00   0.50   13.14    --    0.80  28.00  60.00   56
  3  ω    -12.00  13.00   0.50   13.14    --    0.80  28.00  60.00   50
  4  ω     39.00  81.00   0.50   13.14    --    0.80  28.00  60.00   84
  5  ω    -86.00 -41.00   0.50   13.14    --    0.80  46.00-180.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0197782000
_diffrn_orient_matrix_UB_12      0.0183825000
_diffrn_orient_matrix_UB_13      -0.0277633000
_diffrn_orient_matrix_UB_21      0.0195451000
_diffrn_orient_matrix_UB_22      -0.0237472000
_diffrn_orient_matrix_UB_23      -0.0038924000
_diffrn_orient_matrix_UB_31      -0.0122562000
_diffrn_orient_matrix_UB_32      -0.0081987000
_diffrn_orient_matrix_UB_33      -0.0510270000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.834
_reflns_number_gt                14152
_reflns_number_total             15647
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 5770 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         15647
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0607P)²+1.4029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0972
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C20(H20), C22(H22), C12(H12), C18(H18), C16(H16), C19(H19), C6(H6),
 C27(H27), C34(H34), C13(H13), C25(H25), C4(H4), C36(H36), C15(H15), C42(H42),
 C48(H48), C46(H46), C14(H14), C43(H43), C50(H50), C52(H52), C49(H49), C55(H55),
  C57(H57), C51(H51), C45(H45), C44(H44)
2.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C29(H29A,H29B,H29C), C40(H40A,H40B,H40C), C10(H10A,H10B,
 H10C), C8(H8A,H8B,H8C), C61(H61A,H61B,H61C), C31(H31A,H31B,H31C), C59(H59A,
 H59B,H59C), C39(H39A,H39B,H39C), C30(H30A,H30B,H30C), C9(H9A,H9B,H9C),
 C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.24962(2) 0.70573(2) 0.62806(2) 0.01854(7) Uani 1 1 d . . . . .
N1 N 0.22691(9) 0.57795(9) 0.40957(17) 0.0187(4) Uani 1 1 d . . . . .
N4 N 0.37852(9) 0.77590(9) 0.81297(18) 0.0202(4) Uani 1 1 d . . . . .
N3 N 0.32670(9) 0.79607(9) 0.86534(18) 0.0209(4) Uani 1 1 d . . . . .
N2 N 0.26119(8) 0.54372(8) 0.48471(16) 0.0180(4) Uani 1 1 d . . . . .
C11 C 0.21661(11) 0.55421(10) 0.3043(2) 0.0190(5) Uani 1 1 d . . . . .
C21 C 0.26725(12) 0.38516(11) 0.5520(2) 0.0230(5) Uani 1 1 d . . . . .
H21 H 0.294895 0.357020 0.574457 0.028 Uiso 1 1 calc R U . . .
C20 C 0.21079(13) 0.36881(11) 0.5419(2) 0.0267(6) Uani 1 1 d . . . . .
H20 H 0.199494 0.329614 0.557296 0.032 Uiso 1 1 calc R U . . .
C22 C 0.28431(11) 0.44215(11) 0.5298(2) 0.0217(5) Uani 1 1 d . . . . .
H22 H 0.323636 0.452619 0.534496 0.026 Uiso 1 1 calc R U . . .
C62 C 0.30120(10) 0.72510(10) 0.7312(2) 0.0189(5) Uani 1 1 d . . . . .
C37 C 0.45124(11) 0.65828(11) 0.7279(2) 0.0250(5) Uani 1 1 d . . . . .
C23 C 0.32056(11) 0.55240(10) 0.6668(2) 0.0198(5) Uani 1 1 d . . . . .
C1 C 0.26414(10) 0.64250(10) 0.5440(2) 0.0182(5) Uani 1 1 d . . . . .
C2 C 0.20274(10) 0.69017(10) 0.3684(2) 0.0191(4) Uani 1 1 d . . . . .
C12 C 0.16582(11) 0.56939(11) 0.2503(2) 0.0227(5) Uani 1 1 d . . . . .
H12 H 0.138529 0.593940 0.285460 0.027 Uiso 1 1 calc R U . . .
C17 C 0.24342(11) 0.48428(9) 0.50033(18) 0.0176(4) Uani 1 1 d . . . . .
C7 C 0.23905(11) 0.71651(11) 0.2908(2) 0.0236(5) Uani 1 1 d . . . . .
C33 C 0.43357(11) 0.71669(11) 0.5644(2) 0.0252(5) Uani 1 1 d . . . . .
C28 C 0.29258(12) 0.54108(11) 0.7662(2) 0.0235(5) Uani 1 1 d . . . . .
C18 C 0.18683(12) 0.46794(12) 0.4886(2) 0.0244(5) Uani 1 1 d . . . . .
H18 H 0.159123 0.496114 0.466575 0.029 Uiso 1 1 calc R U . . .
C24 C 0.37846(11) 0.53571(10) 0.6537(2) 0.0210(5) Uani 1 1 d . . . . .
C16 C 0.25573(13) 0.51671(10) 0.25352(19) 0.0237(5) Uani 1 1 d . . . . .
H16 H 0.290073 0.505858 0.290130 0.028 Uiso 1 1 calc R U . . .
C19 C 0.17017(12) 0.41021(13) 0.5090(2) 0.0291(6) Uani 1 1 d . . . . .
H19 H 0.131202 0.399039 0.500508 0.035 Uiso 1 1 calc R U . . .
C6 C 0.22008(13) 0.76500(12) 0.2307(2) 0.0295(6) Uani 1 1 d . . . . .
H6 H 0.245243 0.783137 0.179704 0.035 Uiso 1 1 calc R U . . .
C38 C 0.39984(14) 0.76311(14) 0.5051(3) 0.0350(7) Uani 1 1 d . . . . .
H38A H 0.361046 0.748618 0.490596 0.053 Uiso 1 1 calc R U . . .
H38B H 0.418766 0.772481 0.435492 0.053 Uiso 1 1 calc R U . . .
H38C H 0.397740 0.798506 0.550652 0.053 Uiso 1 1 calc R U . . .
C29 C 0.40796(11) 0.54560(12) 0.5471(2) 0.0260(5) Uani 1 1 d . . . . .
H29A H 0.388806 0.522848 0.489558 0.039 Uiso 1 1 calc R U . . .
H29B H 0.448010 0.533057 0.553017 0.039 Uiso 1 1 calc R U . . .
H29C H 0.406519 0.587416 0.528524 0.039 Uiso 1 1 calc R U . . .
C32 C 0.41790(10) 0.70003(10) 0.6705(2) 0.0206(5) Uani 1 1 d . . . . .
C3 C 0.14698(11) 0.71254(11) 0.3821(2) 0.0234(5) Uani 1 1 d . . . . .
C27 C 0.32314(13) 0.51497(12) 0.8526(2) 0.0297(6) Uani 1 1 d . . . . .
H27 H 0.304369 0.508309 0.920657 0.036 Uiso 1 1 calc R U . . .
C40 C 0.43646(13) 0.64145(12) 0.8423(3) 0.0321(6) Uani 1 1 d . . . . .
H40A H 0.434502 0.676740 0.888159 0.048 Uiso 1 1 calc R U . . .
H40B H 0.465892 0.614959 0.871255 0.048 Uiso 1 1 calc R U . . .
H40C H 0.399231 0.621553 0.843057 0.048 Uiso 1 1 calc R U . . .
C10 C 0.29857(12) 0.69247(13) 0.2711(3) 0.0314(6) Uani 1 1 d . . . . .
H10A H 0.314882 0.678988 0.340845 0.047 Uiso 1 1 calc R U . . .
H10B H 0.322924 0.723351 0.240191 0.047 Uiso 1 1 calc R U . . .
H10C H 0.296486 0.659486 0.219679 0.047 Uiso 1 1 calc R U . . .
C34 C 0.48168(12) 0.69209(12) 0.5142(3) 0.0301(6) Uani 1 1 d . . . . .
H34 H 0.491813 0.703803 0.441955 0.036 Uiso 1 1 calc R U . . .
C13 C 0.15528(13) 0.54824(12) 0.1438(2) 0.0288(6) Uani 1 1 d . . . . .
H13 H 0.121628 0.559918 0.105699 0.035 Uiso 1 1 calc R U . . .
B1 B 0.22709(12) 0.63833(12) 0.4395(2) 0.0185(5) Uani 1 1 d . . . . .
C47 C 0.33346(12) 0.82205(11) 0.9701(2) 0.0244(5) Uani 1 1 d . . . . .
C26 C 0.38020(14) 0.49864(11) 0.8410(2) 0.0298(6) Uani 1 1 d . . . . .
C58 C 0.17639(12) 0.81387(13) 0.8177(3) 0.0294(6) Uani 1 1 d . . . . .
C41 C 0.42114(11) 0.82029(11) 0.7970(2) 0.0230(5) Uani 1 1 d . . . . .
C25 C 0.40606(12) 0.50853(11) 0.7414(3) 0.0296(6) Uani 1 1 d . . . . .
H25 H 0.444641 0.496250 0.731961 0.036 Uiso 1 1 calc R U . . .
C4 C 0.12927(13) 0.76065(12) 0.3194(3) 0.0298(6) Uani 1 1 d . . . . .
H4 H 0.091546 0.775528 0.328612 0.036 Uiso 1 1 calc R U . . .
C8 C 0.10707(12) 0.68661(13) 0.4662(3) 0.0326(6) Uani 1 1 d . . . . .
H8A H 0.110267 0.643730 0.464959 0.049 Uiso 1 1 calc R U . . .
H8B H 0.067581 0.698047 0.449248 0.049 Uiso 1 1 calc R U . . .
H8C H 0.117406 0.701164 0.539302 0.049 Uiso 1 1 calc R U . . .
C5 C 0.16540(14) 0.78704(12) 0.2443(2) 0.0321(6) Uani 1 1 d . . . . .
C61 C 0.19591(13) 0.85636(13) 0.7299(3) 0.0336(6) Uani 1 1 d . . . . .
H61A H 0.233711 0.871978 0.749263 0.050 Uiso 1 1 calc R U . . .
H61B H 0.168403 0.888716 0.724311 0.050 Uiso 1 1 calc R U . . .
H61C H 0.198275 0.835925 0.659272 0.050 Uiso 1 1 calc R U . . .
C36 C 0.49938(11) 0.63459(11) 0.6748(3) 0.0296(6) Uani 1 1 d . . . . .
H36 H 0.522127 0.606580 0.712658 0.035 Uiso 1 1 calc R U . . .
C15 C 0.24405(15) 0.49516(12) 0.1482(2) 0.0317(6) Uani 1 1 d . . . . .
H15 H 0.270709 0.469822 0.113219 0.038 Uiso 1 1 calc R U . . .
C35 C 0.51502(11) 0.65060(11) 0.5688(3) 0.0300(6) Uani 1 1 d . . . . .
C31 C 0.22968(13) 0.55462(14) 0.7804(2) 0.0323(6) Uani 1 1 d . . . . .
H31A H 0.222807 0.596161 0.764258 0.048 Uiso 1 1 calc R U . . .
H31B H 0.218229 0.546230 0.856211 0.048 Uiso 1 1 calc R U . . .
H31C H 0.207176 0.530270 0.730061 0.048 Uiso 1 1 calc R U . . .
C42 C 0.47827(12) 0.80553(12) 0.7943(3) 0.0294(6) Uani 1 1 d . . . . .
H42 H 0.489795 0.766015 0.805688 0.035 Uiso 1 1 calc R U . . .
C48 C 0.37995(14) 0.80675(15) 1.0379(3) 0.0371(7) Uani 1 1 d . . . . .
H48 H 0.407652 0.779063 1.013794 0.045 Uiso 1 1 calc R U . . .
C46 C 0.40425(13) 0.87899(12) 0.7810(3) 0.0345(7) Uani 1 1 d . . . . .
H46 H 0.364915 0.889484 0.785247 0.041 Uiso 1 1 calc R U . . .
B4 B 0.36737(12) 0.72974(12) 0.7344(2) 0.0202(5) Uani 1 1 d . . . . .
C14 C 0.19363(15) 0.51066(12) 0.0946(2) 0.0322(6) Uani 1 1 d . . . . .
H14 H 0.185654 0.495233 0.023748 0.039 Uiso 1 1 calc R U . . .
C43 C 0.51920(13) 0.84890(13) 0.7747(3) 0.0410(8) Uani 1 1 d . . . . .
H43 H 0.558598 0.838551 0.771752 0.049 Uiso 1 1 calc R U . . .
C53 C 0.21463(11) 0.77279(11) 0.8618(2) 0.0220(5) Uani 1 1 d . . . . .
C50 C 0.34473(19) 0.87314(17) 1.1772(3) 0.0517(11) Uani 1 1 d . . . . .
H50 H 0.348769 0.890800 1.247423 0.062 Uiso 1 1 calc R U . . .
C52 C 0.29300(15) 0.86255(12) 1.0074(2) 0.0297(6) Uani 1 1 d . . . . .
H52 H 0.261425 0.873019 0.962285 0.036 Uiso 1 1 calc R U . . .
C59 C 0.23516(16) 0.68643(15) 0.9875(3) 0.0424(8) Uani 1 1 d . . . . .
H59A H 0.249387 0.661111 0.928429 0.064 Uiso 1 1 calc R U . . .
H59B H 0.214801 0.662560 1.041816 0.064 Uiso 1 1 calc R U . . .
H59C H 0.267513 0.706308 1.022778 0.064 Uiso 1 1 calc R U . . .
C49 C 0.38474(17) 0.83288(19) 1.1412(3) 0.0490(9) Uani 1 1 d . . . . .
H49 H 0.416024 0.822790 1.187362 0.059 Uiso 1 1 calc R U . . .
B3 B 0.27806(13) 0.76764(12) 0.8207(2) 0.0195(5) Uani 1 1 d . . . . .
C54 C 0.19442(13) 0.73200(14) 0.9398(2) 0.0323(6) Uani 1 1 d . . . . .
C55 C 0.13752(18) 0.73415(19) 0.9716(4) 0.0557(10) Uani 1 1 d . . . . .
H55 H 0.124256 0.707509 1.025967 0.067 Uiso 1 1 calc R U . . .
B2 B 0.28675(12) 0.58003(12) 0.5678(2) 0.0191(5) Uani 1 1 d . . . . .
C57 C 0.11937(14) 0.81354(17) 0.8518(3) 0.0466(9) Uani 1 1 d . . . . .
H57 H 0.093674 0.841690 0.822058 0.056 Uiso 1 1 calc R U . . .
C51 C 0.29914(17) 0.88762(14) 1.1115(3) 0.0413(8) Uani 1 1 d . . . . .
H51 H 0.271444 0.914971 1.136946 0.050 Uiso 1 1 calc R U . . .
C45 C 0.44516(16) 0.92132(14) 0.7591(4) 0.0537(11) Uani 1 1 d . . . . .
H45 H 0.433814 0.960509 0.743784 0.064 Uiso 1 1 calc R U . . .
C39 C 0.56658(14) 0.62340(16) 0.5160(4) 0.0463(9) Uani 1 1 d . . . . .
H39A H 0.554315 0.597247 0.456650 0.069 Uiso 1 1 calc R U . . .
H39B H 0.587959 0.600831 0.570908 0.069 Uiso 1 1 calc R U . . .
H39C H 0.591205 0.654325 0.486028 0.069 Uiso 1 1 calc R U . . .
C44 C 0.50333(15) 0.90628(15) 0.7595(4) 0.0568(12) Uani 1 1 d . . . . .
H44 H 0.531677 0.935699 0.749322 0.068 Uiso 1 1 calc R U . . .
C30 C 0.41160(17) 0.47127(14) 0.9364(3) 0.0424(8) Uani 1 1 d . . . . .
H30A H 0.426661 0.502270 0.984149 0.064 Uiso 1 1 calc R U . . .
H30B H 0.443367 0.447314 0.908887 0.064 Uiso 1 1 calc R U . . .
H30C H 0.385153 0.446458 0.978279 0.064 Uiso 1 1 calc R U . . .
C9 C 0.14652(19) 0.84095(15) 0.1815(3) 0.0501(10) Uani 1 1 d . . . . .
H9A H 0.157860 0.876252 0.221941 0.075 Uiso 1 1 calc R U . . .
H9B H 0.104779 0.840387 0.172800 0.075 Uiso 1 1 calc R U . . .
H9C H 0.164698 0.841133 0.108949 0.075 Uiso 1 1 calc R U . . .
C56 C 0.09939(16) 0.7740(2) 0.9267(4) 0.0635(12) Uani 1 1 d . . . . .
C60 C 0.0367(2) 0.7759(3) 0.9658(7) 0.115(3) Uani 1 1 d . . . . .
H60A H 0.027944 0.739963 1.006782 0.172 Uiso 1 1 calc R U . . .
H60B H 0.011244 0.778818 0.902147 0.172 Uiso 1 1 calc R U . . .
H60C H 0.031110 0.810025 1.013494 0.172 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 C62 1.795(2) . ?
Se1 C1 1.800(2) . ?
N1 N2 1.445(3) . ?
N1 C11 1.413(3) . ?
N1 B1 1.423(3) . ?
N4 N3 1.443(3) . ?
N4 C41 1.432(3) . ?
N4 B4 1.446(3) . ?
N3 C47 1.416(3) . ?
N3 B3 1.416(4) . ?
N2 C17 1.429(3) . ?
N2 B2 1.437(3) . ?
C11 C12 1.399(3) . ?
C11 C16 1.395(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.375(4) . ?
C21 C22 1.385(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.396(4) . ?
C22 H22 0.9500 . ?
C22 C17 1.401(3) . ?
C62 B4 1.549(4) . ?
C62 B3 1.556(4) . ?
C37 C32 1.414(3) . ?
C37 C40 1.487(4) . ?
C37 C36 1.405(4) . ?
C23 C28 1.399(4) . ?
C23 C24 1.413(4) . ?
C23 B2 1.574(4) . ?
C1 B1 1.542(3) . ?
C1 B2 1.545(4) . ?
C2 C7 1.405(4) . ?
C2 C3 1.408(3) . ?
C2 B1 1.571(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.406(4) . ?
C17 C18 1.380(4) . ?
C7 C6 1.397(4) . ?
C7 C10 1.512(4) . ?
C33 C38 1.504(4) . ?
C33 C32 1.396(4) . ?
C33 C34 1.396(4) . ?
C28 C27 1.404(4) . ?
C28 C31 1.510(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(4) . ?
C24 C29 1.487(4) . ?
C24 C25 1.394(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.400(3) . ?
C19 H19 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.381(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C32 B4 1.567(4) . ?
C3 C4 1.399(4) . ?
C3 C8 1.506(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.390(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.393(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(4) . ?
C47 C48 1.408(4) . ?
C47 C52 1.396(4) . ?
C26 C25 1.373(5) . ?
C26 C30 1.510(4) . ?
C58 C61 1.513(4) . ?
C58 C53 1.400(4) . ?
C58 C57 1.394(4) . ?
C41 C42 1.375(4) . ?
C41 C46 1.408(4) . ?
C25 H25 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.382(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C5 C9 1.513(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C35 1.391(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.392(5) . ?
C35 C39 1.499(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.395(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.396(5) . ?
C46 H46 0.9500 . ?
C46 C45 1.383(4) . ?
C14 H14 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.371(5) . ?
C53 B3 1.567(4) . ?
C53 C54 1.411(4) . ?
C50 H50 0.9500 . ?
C50 C49 1.381(6) . ?
C50 C51 1.372(6) . ?
C52 H52 0.9500 . ?
C52 C51 1.398(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 C54 1.523(5) . ?
C49 H49 0.9500 . ?
C54 C55 1.384(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.384(6) . ?
C57 H57 0.9500 . ?
C57 C56 1.365(6) . ?
C51 H51 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.400(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C44 H44 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C56 C60 1.539(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C62 Se1 C1 117.96(11) . . ?
C11 N1 N2 117.56(19) . . ?
C11 N1 B1 127.1(2) . . ?
B1 N1 N2 110.98(19) . . ?
N3 N4 B4 111.95(19) . . ?
C41 N4 N3 114.67(19) . . ?
C41 N4 B4 123.3(2) . . ?
C47 N3 N4 116.0(2) . . ?
B3 N3 N4 110.88(19) . . ?
B3 N3 C47 128.8(2) . . ?
C17 N2 N1 115.81(18) . . ?
C17 N2 B2 124.9(2) . . ?
B2 N2 N1 111.42(18) . . ?
C12 C11 N1 118.5(2) . . ?
C16 C11 N1 121.7(2) . . ?
C16 C11 C12 119.8(2) . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.8(2) . . ?
C22 C21 H21 119.6 . . ?
C21 C20 H20 120.2 . . ?
C21 C20 C19 119.6(2) . . ?
C19 C20 H20 120.2 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C17 119.8(2) . . ?
C17 C22 H22 120.1 . . ?
B4 C62 Se1 134.69(19) . . ?
B4 C62 B3 106.6(2) . . ?
B3 C62 Se1 114.26(18) . . ?
C32 C37 C40 120.6(2) . . ?
C36 C37 C32 118.1(3) . . ?
C36 C37 C40 121.2(3) . . ?
C28 C23 C24 119.7(2) . . ?
C28 C23 B2 120.2(2) . . ?
C24 C23 B2 120.0(2) . . ?
B1 C1 Se1 114.43(17) . . ?
B1 C1 B2 106.8(2) . . ?
B2 C1 Se1 134.04(19) . . ?
C7 C2 C3 118.9(2) . . ?
C7 C2 B1 118.3(2) . . ?
C3 C2 B1 122.8(2) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.9(3) . . ?
C13 C12 H12 120.1 . . ?
C22 C17 N2 119.1(2) . . ?
C18 C17 N2 121.3(2) . . ?
C18 C17 C22 119.6(2) . . ?
C2 C7 C10 120.4(2) . . ?
C6 C7 C2 119.9(2) . . ?
C6 C7 C10 119.7(2) . . ?
C32 C33 C38 119.9(2) . . ?
C32 C33 C34 120.5(3) . . ?
C34 C33 C38 119.5(3) . . ?
C23 C28 C27 119.3(3) . . ?
C23 C28 C31 121.0(2) . . ?
C27 C28 C31 119.6(3) . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C23 C24 C29 120.1(2) . . ?
C25 C24 C23 118.3(2) . . ?
C25 C24 C29 121.6(2) . . ?
C11 C16 H16 120.2 . . ?
C11 C16 C15 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C7 C6 H6 119.4 . . ?
C5 C6 C7 121.2(3) . . ?
C5 C6 H6 119.4 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C37 C32 B4 117.3(2) . . ?
C33 C32 C37 119.8(2) . . ?
C33 C32 B4 122.7(2) . . ?
C2 C3 C8 120.7(2) . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 C8 119.8(2) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 C28 121.6(3) . . ?
C26 C27 H27 119.2 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 120.0 . . ?
N1 B1 C1 105.8(2) . . ?
N1 B1 C2 125.8(2) . . ?
C1 B1 C2 127.7(2) . . ?
C48 C47 N3 120.8(3) . . ?
C52 C47 N3 119.6(2) . . ?
C52 C47 C48 119.6(3) . . ?
C27 C26 C30 119.8(3) . . ?
C25 C26 C27 117.9(3) . . ?
C25 C26 C30 122.3(3) . . ?
C53 C58 C61 120.5(2) . . ?
C57 C58 C61 120.1(3) . . ?
C57 C58 C53 119.4(3) . . ?
C42 C41 N4 120.3(2) . . ?
C42 C41 C46 120.0(3) . . ?
C46 C41 N4 119.7(2) . . ?
C24 C25 H25 118.4 . . ?
C26 C25 C24 123.2(3) . . ?
C26 C25 H25 118.4 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.5(3) . . ?
C5 C4 H4 119.3 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C5 C4 119.0(2) . . ?
C6 C5 C9 120.3(3) . . ?
C4 C5 C9 120.7(3) . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C37 C36 H36 118.8 . . ?
C35 C36 C37 122.5(3) . . ?
C35 C36 H36 118.8 . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C34 C35 C39 121.7(3) . . ?
C36 C35 C34 118.3(3) . . ?
C36 C35 C39 120.0(3) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C41 C42 H42 120.2 . . ?
C41 C42 C43 119.6(3) . . ?
C43 C42 H42 120.2 . . ?
C47 C48 H48 120.5 . . ?
C49 C48 C47 119.0(3) . . ?
C49 C48 H48 120.5 . . ?
C41 C46 H46 120.1 . . ?
C45 C46 C41 119.7(3) . . ?
C45 C46 H46 120.1 . . ?
N4 B4 C62 104.2(2) . . ?
N4 B4 C32 120.5(2) . . ?
C62 B4 C32 135.1(2) . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 120.9(3) . . ?
C44 C43 H43 119.5 . . ?
C58 C53 B3 122.0(2) . . ?
C58 C53 C54 119.1(3) . . ?
C54 C53 B3 118.8(2) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C51 C50 C49 119.9(3) . . ?
C47 C52 H52 120.1 . . ?
C47 C52 C51 119.7(3) . . ?
C51 C52 H52 120.1 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
C48 C49 H49 119.5 . . ?
C50 C49 C48 121.0(3) . . ?
C50 C49 H49 119.5 . . ?
N3 B3 C62 106.0(2) . . ?
N3 B3 C53 126.9(2) . . ?
C62 B3 C53 126.8(2) . . ?
C53 C54 C59 119.8(3) . . ?
C55 C54 C53 119.1(3) . . ?
C55 C54 C59 121.1(3) . . ?
C54 C55 H55 119.0 . . ?
C54 C55 C56 122.0(3) . . ?
C56 C55 H55 119.0 . . ?
N2 B2 C23 121.2(2) . . ?
N2 B2 C1 104.9(2) . . ?
C1 B2 C23 133.1(2) . . ?
C58 C57 H57 119.0 . . ?
C56 C57 C58 121.9(3) . . ?
C56 C57 H57 119.0 . . ?
C50 C51 C52 120.7(3) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C46 C45 H45 120.1 . . ?
C46 C45 C44 119.9(3) . . ?
C44 C45 H45 120.1 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C43 C44 C45 119.7(3) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C55 C56 C60 120.4(4) . . ?
C57 C56 C55 118.6(3) . . ?
C57 C56 C60 120.9(4) . . ?
C56 C60 H60A 109.5 . . ?
C56 C60 H60B 109.5 . . ?
C56 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se1 C62 B4 N4 148.9(2) . . . . ?
Se1 C62 B4 C32 -26.8(5) . . . . ?
Se1 C62 B3 N3 -156.85(18) . . . . ?
Se1 C62 B3 C53 29.2(3) . . . . ?
Se1 C1 B1 N1 -156.98(17) . . . . ?
Se1 C1 B1 C2 32.2(3) . . . . ?
Se1 C1 B2 N2 150.6(2) . . . . ?
Se1 C1 B2 C23 -18.8(4) . . . . ?
N1 N2 C17 C22 152.6(2) . . . . ?
N1 N2 C17 C18 -28.4(3) . . . . ?
N1 N2 B2 C23 173.2(2) . . . . ?
N1 N2 B2 C1 2.3(3) . . . . ?
N1 C11 C12 C13 177.6(2) . . . . ?
N1 C11 C16 C15 -178.8(2) . . . . ?
N4 N3 C47 C48 -26.7(3) . . . . ?
N4 N3 C47 C52 154.4(2) . . . . ?
N4 N3 B3 C62 0.1(3) . . . . ?
N4 N3 B3 C53 174.0(2) . . . . ?
N4 C41 C42 C43 177.7(3) . . . . ?
N4 C41 C46 C45 -176.2(3) . . . . ?
N3 N4 C41 C42 151.7(2) . . . . ?
N3 N4 C41 C46 -30.1(3) . . . . ?
N3 N4 B4 C62 5.4(3) . . . . ?
N3 N4 B4 C32 -178.2(2) . . . . ?
N3 C47 C48 C49 -179.3(3) . . . . ?
N3 C47 C52 C51 179.1(2) . . . . ?
N2 N1 C11 C12 150.8(2) . . . . ?
N2 N1 C11 C16 -29.6(3) . . . . ?
N2 N1 B1 C1 -0.9(3) . . . . ?
N2 N1 B1 C2 170.1(2) . . . . ?
N2 C17 C18 C19 -177.2(2) . . . . ?
C11 N1 N2 C17 -51.8(3) . . . . ?
C11 N1 N2 B2 157.4(2) . . . . ?
C11 N1 B1 C1 -156.6(2) . . . . ?
C11 N1 B1 C2 14.4(4) . . . . ?
C11 C12 C13 C14 2.8(4) . . . . ?
C11 C16 C15 C14 -0.4(4) . . . . ?
C21 C20 C19 C18 -1.2(4) . . . . ?
C21 C22 C17 N2 175.9(2) . . . . ?
C21 C22 C17 C18 -3.1(4) . . . . ?
C20 C21 C22 C17 2.2(4) . . . . ?
C22 C21 C20 C19 -0.1(4) . . . . ?
C22 C17 C18 C19 1.8(4) . . . . ?
C62 Se1 C1 B1 -164.56(17) . . . . ?
C62 Se1 C1 B2 43.6(3) . . . . ?
C37 C32 B4 N4 77.2(3) . . . . ?
C37 C32 B4 C62 -107.7(3) . . . . ?
C37 C36 C35 C34 0.6(4) . . . . ?
C37 C36 C35 C39 -179.5(3) . . . . ?
C23 C28 C27 C26 -1.7(4) . . . . ?
C23 C24 C25 C26 -1.8(4) . . . . ?
C1 Se1 C62 B4 44.4(3) . . . . ?
C1 Se1 C62 B3 -163.04(17) . . . . ?
C2 C7 C6 C5 -1.5(4) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C12 C11 C16 C15 0.8(4) . . . . ?
C12 C13 C14 C15 -2.5(4) . . . . ?
C17 N2 B2 C23 25.6(4) . . . . ?
C17 N2 B2 C1 -145.3(2) . . . . ?
C17 C18 C19 C20 0.3(4) . . . . ?
C7 C2 C3 C4 -0.7(4) . . . . ?
C7 C2 C3 C8 -178.5(2) . . . . ?
C7 C2 B1 N1 -87.2(3) . . . . ?
C7 C2 B1 C1 81.9(3) . . . . ?
C7 C6 C5 C4 0.5(4) . . . . ?
C7 C6 C5 C9 177.7(3) . . . . ?
C33 C32 B4 N4 -97.4(3) . . . . ?
C33 C32 B4 C62 77.7(4) . . . . ?
C33 C34 C35 C36 -0.4(4) . . . . ?
C33 C34 C35 C39 179.6(3) . . . . ?
C28 C23 C24 C29 177.8(2) . . . . ?
C28 C23 C24 C25 -0.4(3) . . . . ?
C28 C23 B2 N2 -93.8(3) . . . . ?
C28 C23 B2 C1 74.2(4) . . . . ?
C28 C27 C26 C25 -0.4(4) . . . . ?
C28 C27 C26 C30 179.4(3) . . . . ?
C24 C23 C28 C27 2.1(4) . . . . ?
C24 C23 C28 C31 -175.9(2) . . . . ?
C24 C23 B2 N2 82.5(3) . . . . ?
C24 C23 B2 C1 -109.5(3) . . . . ?
C16 C11 C12 C13 -1.9(4) . . . . ?
C16 C15 C14 C13 1.3(4) . . . . ?
C38 C33 C32 C37 -177.2(2) . . . . ?
C38 C33 C32 B4 -2.7(4) . . . . ?
C38 C33 C34 C35 177.6(3) . . . . ?
C29 C24 C25 C26 -180.0(2) . . . . ?
C32 C37 C36 C35 -0.1(4) . . . . ?
C32 C33 C34 C35 -0.1(4) . . . . ?
C3 C2 C7 C6 1.6(4) . . . . ?
C3 C2 C7 C10 -178.0(2) . . . . ?
C3 C2 B1 N1 95.1(3) . . . . ?
C3 C2 B1 C1 -95.8(3) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C3 C4 C5 C9 -176.8(3) . . . . ?
C27 C26 C25 C24 2.2(4) . . . . ?
C40 C37 C32 C33 177.9(2) . . . . ?
C40 C37 C32 B4 3.1(3) . . . . ?
C40 C37 C36 C35 -178.4(2) . . . . ?
C10 C7 C6 C5 178.1(3) . . . . ?
C34 C33 C32 C37 0.5(4) . . . . ?
C34 C33 C32 B4 175.0(2) . . . . ?
B1 N1 N2 C17 149.9(2) . . . . ?
B1 N1 N2 B2 -0.9(3) . . . . ?
B1 N1 C11 C12 -54.9(3) . . . . ?
B1 N1 C11 C16 124.7(3) . . . . ?
B1 C1 B2 N2 -2.7(3) . . . . ?
B1 C1 B2 C23 -172.1(3) . . . . ?
B1 C2 C7 C6 -176.1(2) . . . . ?
B1 C2 C7 C10 4.2(4) . . . . ?
B1 C2 C3 C4 176.9(2) . . . . ?
B1 C2 C3 C8 -0.9(4) . . . . ?
C47 N3 B3 C62 -155.4(2) . . . . ?
C47 N3 B3 C53 18.5(4) . . . . ?
C47 C48 C49 C50 0.1(5) . . . . ?
C47 C52 C51 C50 0.4(5) . . . . ?
C58 C53 B3 N3 92.9(3) . . . . ?
C58 C53 B3 C62 -94.4(3) . . . . ?
C58 C53 C54 C59 179.1(3) . . . . ?
C58 C53 C54 C55 -0.8(5) . . . . ?
C58 C57 C56 C55 1.7(7) . . . . ?
C58 C57 C56 C60 177.9(5) . . . . ?
C41 N4 N3 C47 -58.0(3) . . . . ?
C41 N4 N3 B3 143.1(2) . . . . ?
C41 N4 B4 C62 -138.0(2) . . . . ?
C41 N4 B4 C32 38.4(4) . . . . ?
C41 C42 C43 C44 0.9(6) . . . . ?
C41 C46 C45 C44 -3.9(6) . . . . ?
C8 C3 C4 C5 177.6(3) . . . . ?
C61 C58 C53 B3 -1.8(4) . . . . ?
C61 C58 C53 C54 -177.1(3) . . . . ?
C61 C58 C57 C56 176.6(4) . . . . ?
C36 C37 C32 C33 -0.4(4) . . . . ?
C36 C37 C32 B4 -175.1(2) . . . . ?
C31 C28 C27 C26 176.2(2) . . . . ?
C42 C41 C46 C45 2.1(5) . . . . ?
C42 C43 C44 C45 -2.7(7) . . . . ?
C48 C47 C52 C51 0.2(4) . . . . ?
C46 C41 C42 C43 -0.6(5) . . . . ?
C46 C45 C44 C43 4.2(7) . . . . ?
B4 N4 N3 C47 155.3(2) . . . . ?
B4 N4 N3 B3 -3.6(3) . . . . ?
B4 N4 C41 C42 -65.8(4) . . . . ?
B4 N4 C41 C46 112.5(3) . . . . ?
B4 C62 B3 N3 3.1(3) . . . . ?
B4 C62 B3 C53 -170.8(2) . . . . ?
C53 C58 C57 C56 -0.5(6) . . . . ?
C53 C54 C55 C56 2.0(6) . . . . ?
C52 C47 C48 C49 -0.4(4) . . . . ?
C59 C54 C55 C56 -177.8(4) . . . . ?
C49 C50 C51 C52 -0.8(5) . . . . ?
B3 N3 C47 C48 127.7(3) . . . . ?
B3 N3 C47 C52 -51.2(4) . . . . ?
B3 C62 B4 N4 -5.1(3) . . . . ?
B3 C62 B4 C32 179.2(3) . . . . ?
B3 C53 C54 C59 3.7(4) . . . . ?
B3 C53 C54 C55 -176.2(3) . . . . ?
C54 C53 B3 N3 -91.7(3) . . . . ?
C54 C53 B3 C62 80.9(3) . . . . ?
C54 C55 C56 C57 -2.5(7) . . . . ?
C54 C55 C56 C60 -178.8(5) . . . . ?
B2 N2 C17 C22 -61.1(3) . . . . ?
B2 N2 C17 C18 117.9(3) . . . . ?
B2 C23 C28 C27 178.3(2) . . . . ?
B2 C23 C28 C31 0.4(4) . . . . ?
B2 C23 C24 C29 1.6(3) . . . . ?
B2 C23 C24 C25 -176.6(2) . . . . ?
B2 C1 B1 N1 2.2(3) . . . . ?
B2 C1 B1 C2 -168.6(2) . . . . ?
C57 C58 C53 B3 175.3(3) . . . . ?
C57 C58 C53 C54 0.0(4) . . . . ?
C51 C50 C49 C48 0.6(5) . . . . ?
C30 C26 C25 C24 -177.5(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.139 0.767 837.4 40.6 ?
2 0.500 -0.565 0.233 837.4 43.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.086
_oxdiff_exptl_absorpt_empirical_full_min 0.580
####################################################################### 
# 
# 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_compound3S
_database_code_depnum_ccdc_archive 'CCDC 2381240'
loop_
_audit_author_name
_audit_author_address
'Yuki Shibutani'
;the University of Tokyo
Japan
;
_audit_update_record             
;
2024-09-02 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;
_audit_creation_date             2024-07-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H64 B4 N4 S, C3 H7'
_chemical_formula_sum            'C65 H71 B4 N4 S'
_chemical_formula_weight         983.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         C60H60B4N4S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.6639(6)
_cell_length_b                   16.1414(7)
_cell_length_c                   23.3110(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.896(4)
_cell_angle_gamma                90
_cell_volume                     5880.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11706
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.8170
_cell_measurement_theta_min      2.5220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            64257
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.877
_diffrn_reflns_theta_min         2.459
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00 -24.00   0.50   90.00    --    5.00  55.00-180.00   50
  2  ω     26.00  93.00   0.50   90.00    --    5.00  55.00-180.00  134
  3  ω    -90.00 -64.00   0.50   90.00    --   -8.20  37.00-120.00   52
  4  ω    -35.00  81.00   0.50   90.00    --   -8.20  37.00 -60.00  232
  5  ω    -71.00 -17.00   0.50   90.00    --   -8.20   9.00  30.00  108
  6  ω    -42.00 -16.00   0.50   90.00    --   -8.20   9.00  60.00   52
  7  ω    -34.00  77.00   0.50   90.00    --   -8.20  37.00-120.00  222
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0444345000
_diffrn_orient_matrix_UB_12      0.0074665000
_diffrn_orient_matrix_UB_13      0.0014481000
_diffrn_orient_matrix_UB_21      -0.0054041000
_diffrn_orient_matrix_UB_22      -0.0008065000
_diffrn_orient_matrix_UB_23      -0.0304566000
_diffrn_orient_matrix_UB_31      -0.0075638000
_diffrn_orient_matrix_UB_32      -0.0432818000
_diffrn_orient_matrix_UB_33      0.0008087000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8799
_reflns_number_total             13621
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         13621
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0579P)²+3.1250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1424
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C63(H63A,H63B), C64(H64A,H64B)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C44(H44), C16(H16), C32(H32), C26(H26), C14(H14), C62(H62),
 C46(H46), C23(H23), C5(H5), C35(H35), C58(H58), C28(H28), C56(H56), C29(H29),
 C30(H30), C60(H60), C25(H25), C7(H7), C61(H61), C31(H31), C24(H24), C52(H52),
 C55(H55), C59(H59), C37(H37), C53(H53), C54(H54)
2.c Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C18(H18A,H18B,H18C), C48(H48A,H48B,H48C), C39(H39A,H39B,
 H39C), C11(H11A,H11B,H11C), C9(H9A,H9B,H9C), C20(H20A,H20B,H20C), C41(H41A,
 H41B,H41C), C19(H19A,H19B,H19C), C49(H49A,H49B,H49C), C10(H10A,H10B,H10C),
 C40(H40A,H40B,H40C), C65(H65A,H65B,H65C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.70741(3) 0.65105(3) 0.74594(2) 0.02079(12) Uani 1 1 d . . . . .
N1 N 0.71608(9) 0.60174(10) 0.58549(7) 0.0210(4) Uani 1 1 d . . . . .
N2 N 0.80229(9) 0.63473(10) 0.59197(7) 0.0215(4) Uani 1 1 d . . . . .
N3 N 0.76007(10) 0.70495(10) 0.90477(7) 0.0215(4) Uani 1 1 d . . . . .
N4 N 0.84593(10) 0.67704(10) 0.89517(7) 0.0212(4) Uani 1 1 d . . . . .
C13 C 0.99462(12) 0.65975(12) 0.66511(8) 0.0200(4) Uani 1 1 d . . . . .
C21 C 0.67331(12) 0.60817(12) 0.52957(8) 0.0204(4) Uani 1 1 d . . . . .
C42 C 0.93377(12) 0.60383(12) 0.81950(8) 0.0205(4) Uani 1 1 d . . . . .
C12 C 0.91565(12) 0.70145(12) 0.66246(8) 0.0196(4) Uani 1 1 d . . . . .
C3 C 0.58343(12) 0.58210(12) 0.65105(8) 0.0214(4) Uani 1 1 d . . . . .
C27 C 0.85397(12) 0.62139(13) 0.54423(8) 0.0220(4) Uani 1 1 d . . . . .
C47 C 1.01291(12) 0.64115(12) 0.81105(8) 0.0219(4) Uani 1 1 d . . . . .
C57 C 0.89288(12) 0.64349(12) 0.94473(8) 0.0217(4) Uani 1 1 d . . . . .
C51 C 0.74955(12) 0.75160(12) 0.95579(8) 0.0224(4) Uani 1 1 d . . . . .
C4 C 0.56320(12) 0.50685(13) 0.67752(8) 0.0237(4) Uani 1 1 d . . . . .
C33 C 0.60849(12) 0.72235(12) 0.84622(8) 0.0216(4) Uani 1 1 d . . . . .
C2 C 0.76488(12) 0.67281(12) 0.80554(8) 0.0203(4) Uani 1 1 d . . . . .
C1 C 0.74890(12) 0.63444(12) 0.68416(8) 0.0211(4) Uani 1 1 d . . . . .
C22 C 0.62041(12) 0.54425(13) 0.50936(8) 0.0241(4) Uani 1 1 d . . . . .
H22 H 0.613020 0.496667 0.532486 0.029 Uiso 1 1 calc R U . . .
C44 C 1.00054(13) 0.46953(13) 0.81010(9) 0.0268(5) Uani 1 1 d . . . . .
H44 H 0.995813 0.410875 0.808848 0.032 Uiso 1 1 calc R U . . .
C43 C 0.92780(12) 0.51676(13) 0.81802(8) 0.0233(4) Uani 1 1 d . . . . .
C8 C 0.51992(12) 0.64348(13) 0.64406(8) 0.0256(4) Uani 1 1 d . . . . .
C34 C 0.57903(12) 0.80210(12) 0.83156(8) 0.0239(4) Uani 1 1 d . . . . .
C50 C 1.01990(13) 0.73405(12) 0.80913(9) 0.0259(4) Uani 1 1 d . . . . .
H50A H 0.993325 0.754442 0.772549 0.039 Uiso 1 1 calc R U . . .
H50B H 1.080361 0.750121 0.812572 0.039 Uiso 1 1 calc R U . . .
H50C H 0.990561 0.758096 0.841003 0.039 Uiso 1 1 calc R U . . .
C16 C 0.99282(13) 0.83188(13) 0.66758(9) 0.0274(5) Uani 1 1 d . . . . .
H16 H 0.992010 0.890717 0.668335 0.033 Uiso 1 1 calc R U . . .
C32 C 0.90169(12) 0.68582(13) 0.52381(9) 0.0248(4) Uani 1 1 d . . . . .
H32 H 0.901258 0.738672 0.541725 0.030 Uiso 1 1 calc R U . . .
C26 C 0.68406(12) 0.67805(13) 0.49573(8) 0.0241(4) Uani 1 1 d . . . . .
H26 H 0.719628 0.722257 0.509817 0.029 Uiso 1 1 calc R U . . .
C38 C 0.54838(13) 0.65812(13) 0.84948(9) 0.0255(4) Uani 1 1 d . . . . .
C14 C 1.07041(12) 0.70498(13) 0.66910(8) 0.0247(4) Uani 1 1 d . . . . .
H14 H 1.123411 0.676157 0.671391 0.030 Uiso 1 1 calc R U . . .
C17 C 0.91558(13) 0.78879(12) 0.66424(8) 0.0247(4) Uani 1 1 d . . . . .
C62 C 0.97973(13) 0.66012(13) 0.95356(9) 0.0260(4) Uani 1 1 d . . . . .
H62 H 1.007512 0.693353 0.926817 0.031 Uiso 1 1 calc R U . . .
C18 C 0.99689(13) 0.56660(12) 0.66305(9) 0.0260(4) Uani 1 1 d . . . . .
H18A H 0.970467 0.544061 0.696631 0.039 Uiso 1 1 calc R U . . .
H18B H 1.056414 0.547824 0.663322 0.039 Uiso 1 1 calc R U . . .
H18C H 0.965271 0.547252 0.627866 0.039 Uiso 1 1 calc R U . . .
C46 C 1.08438(12) 0.59184(14) 0.80416(8) 0.0265(5) Uani 1 1 d . . . . .
H46 H 1.137955 0.617658 0.799424 0.032 Uiso 1 1 calc R U . . .
C23 C 0.57821(13) 0.55006(13) 0.45510(9) 0.0294(5) Uani 1 1 d . . . . .
H23 H 0.541371 0.506633 0.441306 0.035 Uiso 1 1 calc R U . . .
C5 C 0.48211(13) 0.49548(14) 0.69713(9) 0.0297(5) Uani 1 1 d . . . . .
H5 H 0.469578 0.445143 0.715931 0.036 Uiso 1 1 calc R U . . .
C35 C 0.49162(13) 0.81625(14) 0.82139(9) 0.0298(5) Uani 1 1 d . . . . .
H35 H 0.472410 0.870220 0.810591 0.036 Uiso 1 1 calc R U . . .
C58 C 0.85227(13) 0.59599(12) 0.98468(9) 0.0273(5) Uani 1 1 d . . . . .
H58 H 0.792836 0.584377 0.979016 0.033 Uiso 1 1 calc R U . . .
C28 C 0.85438(12) 0.54387(13) 0.51810(8) 0.0239(4) Uani 1 1 d . . . . .
H28 H 0.821397 0.499785 0.532078 0.029 Uiso 1 1 calc R U . . .
C56 C 0.81360(13) 0.80394(12) 0.97851(9) 0.0265(5) Uani 1 1 d . . . . .
H56 H 0.865181 0.810242 0.959746 0.032 Uiso 1 1 calc R U . . .
C15 C 1.07087(13) 0.79103(14) 0.66983(9) 0.0284(5) Uani 1 1 d . . . . .
C45 C 1.07950(13) 0.50579(14) 0.80402(9) 0.0285(5) Uani 1 1 d . . . . .
C29 C 0.90331(13) 0.53158(13) 0.47153(9) 0.0287(5) Uani 1 1 d . . . . .
H29 H 0.904115 0.478781 0.453567 0.034 Uiso 1 1 calc R U . . .
C30 C 0.95096(14) 0.59589(14) 0.45113(9) 0.0316(5) Uani 1 1 d . . . . .
H30 H 0.984393 0.587159 0.419158 0.038 Uiso 1 1 calc R U . . .
C60 C 0.98590(15) 0.58150(14) 1.04097(9) 0.0329(5) Uani 1 1 d . . . . .
H60 H 1.017689 0.560098 1.073838 0.039 Uiso 1 1 calc R U . . .
C25 C 0.64262(13) 0.68267(13) 0.44150(9) 0.0281(5) Uani 1 1 d . . . . .
H25 H 0.650501 0.729864 0.418095 0.034 Uiso 1 1 calc R U . . .
C7 C 0.43893(13) 0.62894(15) 0.66338(9) 0.0317(5) Uani 1 1 d . . . . .
H7 H 0.396254 0.670579 0.658090 0.038 Uiso 1 1 calc R U . . .
C6 C 0.41907(13) 0.55563(15) 0.68999(9) 0.0331(5) Uani 1 1 d . . . . .
C61 C 1.02594(14) 0.62821(13) 1.00140(9) 0.0300(5) Uani 1 1 d . . . . .
H61 H 1.085622 0.638694 1.006876 0.036 Uiso 1 1 calc R U . . .
C31 C 0.95018(13) 0.67269(14) 0.47698(9) 0.0297(5) Uani 1 1 d . . . . .
H31 H 0.982932 0.716733 0.462706 0.036 Uiso 1 1 calc R U . . .
C24 C 0.58972(13) 0.61892(13) 0.42113(9) 0.0301(5) Uani 1 1 d . . . . .
H24 H 0.561359 0.622463 0.383869 0.036 Uiso 1 1 calc R U . . .
C52 C 0.67395(13) 0.74311(14) 0.98314(9) 0.0292(5) Uani 1 1 d . . . . .
H52 H 0.630350 0.706832 0.967905 0.035 Uiso 1 1 calc R U . . .
C48 C 0.84427(13) 0.47395(13) 0.82735(10) 0.0305(5) Uani 1 1 d . . . . .
H48A H 0.823469 0.491927 0.864054 0.046 Uiso 1 1 calc R U . . .
H48B H 0.853088 0.413837 0.828058 0.046 Uiso 1 1 calc R U . . .
H48C H 0.801986 0.488261 0.795998 0.046 Uiso 1 1 calc R U . . .
C55 C 0.80163(15) 0.84689(13) 1.02878(9) 0.0323(5) Uani 1 1 d . . . . .
H55 H 0.845715 0.882037 1.044756 0.039 Uiso 1 1 calc R U . . .
C36 C 0.43186(13) 0.75387(15) 0.82657(10) 0.0353(5) Uani 1 1 d . . . . .
C59 C 0.89911(15) 0.56582(13) 1.03268(9) 0.0327(5) Uani 1 1 d . . . . .
H59 H 0.871365 0.534012 1.060223 0.039 Uiso 1 1 calc R U . . .
C37 C 0.46143(13) 0.67511(14) 0.84031(10) 0.0327(5) Uani 1 1 d . . . . .
H37 H 0.421342 0.631481 0.843565 0.039 Uiso 1 1 calc R U . . .
C53 C 0.66246(15) 0.78785(16) 1.03278(9) 0.0370(6) Uani 1 1 d . . . . .
H53 H 0.610254 0.783208 1.051023 0.044 Uiso 1 1 calc R U . . .
C39 C 0.64214(14) 0.87195(13) 0.82755(10) 0.0332(5) Uani 1 1 d . . . . .
H39A H 0.660969 0.890852 0.866316 0.050 Uiso 1 1 calc R U . . .
H39B H 0.614808 0.917941 0.805869 0.050 Uiso 1 1 calc R U . . .
H39C H 0.691703 0.852503 0.807858 0.050 Uiso 1 1 calc R U . . .
C11 C 0.53891(15) 0.72525(14) 0.61718(11) 0.0393(6) Uani 1 1 d . . . . .
H11A H 0.586997 0.751768 0.639150 0.059 Uiso 1 1 calc R U . . .
H11B H 0.488362 0.760996 0.617335 0.059 Uiso 1 1 calc R U . . .
H11C H 0.553802 0.716419 0.577479 0.059 Uiso 1 1 calc R U . . .
C9 C 0.62897(14) 0.43887(14) 0.68499(10) 0.0346(5) Uani 1 1 d . . . . .
H9A H 0.639092 0.415046 0.647382 0.052 Uiso 1 1 calc R U . . .
H9B H 0.608009 0.395628 0.709978 0.052 Uiso 1 1 calc R U . . .
H9C H 0.682561 0.461739 0.702455 0.052 Uiso 1 1 calc R U . . .
C54 C 0.72660(15) 0.83925(14) 1.05590(9) 0.0364(5) Uani 1 1 d . . . . .
H54 H 0.718921 0.869112 1.090295 0.044 Uiso 1 1 calc R U . . .
C20 C 0.83193(14) 0.83581(14) 0.66160(11) 0.0360(5) Uani 1 1 d . . . . .
H20A H 0.798296 0.821808 0.625937 0.054 Uiso 1 1 calc R U . . .
H20B H 0.843547 0.895466 0.662520 0.054 Uiso 1 1 calc R U . . .
H20C H 0.799737 0.820619 0.694643 0.054 Uiso 1 1 calc R U . . .
B3 B 0.70681(14) 0.70130(13) 0.85342(9) 0.0205(5) Uani 1 1 d . . . . .
C41 C 0.57761(15) 0.57037(14) 0.86028(11) 0.0364(5) Uani 1 1 d . . . . .
H41A H 0.597287 0.546822 0.824741 0.055 Uiso 1 1 calc R U . . .
H41B H 0.529888 0.537313 0.872928 0.055 Uiso 1 1 calc R U . . .
H41C H 0.624686 0.569820 0.890196 0.055 Uiso 1 1 calc R U . . .
B2 B 0.82818(13) 0.65588(14) 0.64971(9) 0.0207(5) Uani 1 1 d . . . . .
C19 C 1.15420(15) 0.83842(16) 0.67379(11) 0.0442(6) Uani 1 1 d . . . . .
H19A H 1.143095 0.896737 0.664270 0.066 Uiso 1 1 calc R U . . .
H19B H 1.192810 0.814934 0.646697 0.066 Uiso 1 1 calc R U . . .
H19C H 1.180753 0.834334 0.712985 0.066 Uiso 1 1 calc R U . . .
B4 B 0.85377(14) 0.65474(14) 0.83646(10) 0.0209(5) Uani 1 1 d . . . . .
B1 B 0.67867(14) 0.60230(14) 0.63885(9) 0.0212(5) Uani 1 1 d . . . . .
C49 C 1.15813(15) 0.45350(16) 0.79754(12) 0.0449(6) Uani 1 1 d . . . . .
H49A H 1.148029 0.397305 0.811495 0.067 Uiso 1 1 calc R U . . .
H49B H 1.206930 0.477969 0.820014 0.067 Uiso 1 1 calc R U . . .
H49C H 1.170478 0.451250 0.756921 0.067 Uiso 1 1 calc R U . . .
C10 C 0.33072(15) 0.5409(2) 0.71076(12) 0.0539(7) Uani 1 1 d . . . . .
H10A H 0.299305 0.502169 0.684730 0.081 Uiso 1 1 calc R U . . .
H10B H 0.299670 0.593551 0.711376 0.081 Uiso 1 1 calc R U . . .
H10C H 0.336071 0.517405 0.749609 0.081 Uiso 1 1 calc R U . . .
C40 C 0.33660(15) 0.77129(19) 0.81771(14) 0.0570(8) Uani 1 1 d . . . . .
H40A H 0.321826 0.818219 0.841809 0.085 Uiso 1 1 calc R U . . .
H40B H 0.304422 0.722230 0.828402 0.085 Uiso 1 1 calc R U . . .
H40C H 0.322082 0.784678 0.777218 0.085 Uiso 1 1 calc R U . . .
C63 C 0.4686(3) 0.5357(2) 0.99848(15) 0.0852(12) Uani 1 1 d . . . . .
H63A H 0.460689 0.554879 1.038115 0.102 Uiso 1 1 calc R U . . .
H63B H 0.494142 0.582105 0.977736 0.102 Uiso 1 1 calc R U . . .
C64 C 0.3820(3) 0.5167(2) 0.96946(17) 0.0981(14) Uani 1 1 d . . . . .
H64A H 0.357293 0.468607 0.988867 0.118 Uiso 1 1 calc R U . . .
H64B H 0.389179 0.500717 0.929073 0.118 Uiso 1 1 calc R U . . .
C65 C 0.3184(3) 0.5897(3) 0.9700(2) 0.1037(14) Uani 1 1 d . . . . .
H65A H 0.266398 0.575902 0.946139 0.156 Uiso 1 1 calc R U . . .
H65B H 0.344717 0.639364 0.954734 0.156 Uiso 1 1 calc R U . . .
H65C H 0.303581 0.600151 1.009559 0.156 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C2 1.6413(19) . ?
S1 C1 1.6419(19) . ?
N1 N2 1.450(2) . ?
N1 C21 1.428(2) . ?
N1 B1 1.411(3) . ?
N2 C27 1.436(2) . ?
N2 B2 1.421(3) . ?
N3 N4 1.450(2) . ?
N3 C51 1.427(2) . ?
N3 B3 1.413(3) . ?
N4 C57 1.433(2) . ?
N4 B4 1.428(3) . ?
C13 C12 1.406(3) . ?
C13 C14 1.391(3) . ?
C13 C18 1.505(3) . ?
C21 C22 1.386(3) . ?
C21 C26 1.393(3) . ?
C42 C47 1.404(3) . ?
C42 C43 1.409(3) . ?
C42 B4 1.571(3) . ?
C12 C17 1.410(3) . ?
C12 B2 1.566(3) . ?
C3 C4 1.408(3) . ?
C3 C8 1.406(3) . ?
C3 B1 1.572(3) . ?
C27 C32 1.384(3) . ?
C27 C28 1.392(3) . ?
C47 C50 1.504(3) . ?
C47 C46 1.392(3) . ?
C57 C62 1.388(3) . ?
C57 C58 1.393(3) . ?
C51 C56 1.389(3) . ?
C51 C52 1.389(3) . ?
C4 C5 1.391(3) . ?
C4 C9 1.507(3) . ?
C33 C34 1.402(3) . ?
C33 C38 1.406(3) . ?
C33 B3 1.575(3) . ?
C2 B3 1.557(3) . ?
C2 B4 1.551(3) . ?
C1 B2 1.563(3) . ?
C1 B1 1.561(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(3) . ?
C44 H44 0.9500 . ?
C44 C43 1.394(3) . ?
C44 C45 1.384(3) . ?
C43 C48 1.508(3) . ?
C8 C7 1.395(3) . ?
C8 C11 1.499(3) . ?
C34 C35 1.392(3) . ?
C34 C39 1.507(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C17 1.393(3) . ?
C16 C15 1.387(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.388(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.383(3) . ?
C38 C37 1.392(3) . ?
C38 C41 1.504(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(3) . ?
C17 C20 1.512(3) . ?
C62 H62 0.9500 . ?
C62 C61 1.387(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C45 1.391(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.384(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(3) . ?
C56 H56 0.9500 . ?
C56 C55 1.385(3) . ?
C15 C19 1.510(3) . ?
C45 C49 1.509(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.375(3) . ?
C60 C59 1.383(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.385(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.381(3) . ?
C6 C10 1.516(3) . ?
C61 H61 0.9500 . ?
C31 H31 0.9500 . ?
C24 H24 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.386(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C54 1.377(3) . ?
C36 C37 1.383(3) . ?
C36 C40 1.519(3) . ?
C59 H59 0.9500 . ?
C37 H37 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.384(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C54 H54 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C63 C63 1.514(8) 3_667 ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.507(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.544(6) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 S1 C1 123.39(10) . . ?
C21 N1 N2 116.37(14) . . ?
B1 N1 N2 110.22(15) . . ?
B1 N1 C21 127.38(16) . . ?
C27 N2 N1 115.74(14) . . ?
B2 N2 N1 113.00(15) . . ?
B2 N2 C27 129.08(16) . . ?
C51 N3 N4 116.97(15) . . ?
B3 N3 N4 110.90(15) . . ?
B3 N3 C51 129.29(16) . . ?
C57 N4 N3 115.06(14) . . ?
B4 N4 N3 111.54(15) . . ?
B4 N4 C57 127.19(16) . . ?
C12 C13 C18 119.97(17) . . ?
C14 C13 C12 119.73(18) . . ?
C14 C13 C18 120.30(17) . . ?
C22 C21 N1 119.26(17) . . ?
C22 C21 C26 120.19(18) . . ?
C26 C21 N1 120.55(17) . . ?
C47 C42 C43 118.84(17) . . ?
C47 C42 B4 122.52(18) . . ?
C43 C42 B4 118.37(17) . . ?
C13 C12 C17 118.66(17) . . ?
C13 C12 B2 122.65(17) . . ?
C17 C12 B2 118.21(17) . . ?
C4 C3 B1 120.18(17) . . ?
C8 C3 C4 118.71(17) . . ?
C8 C3 B1 120.39(18) . . ?
C32 C27 N2 119.99(18) . . ?
C32 C27 C28 120.42(18) . . ?
C28 C27 N2 119.58(17) . . ?
C42 C47 C50 119.90(17) . . ?
C46 C47 C42 119.72(19) . . ?
C46 C47 C50 120.38(18) . . ?
C62 C57 N4 119.37(17) . . ?
C62 C57 C58 119.67(18) . . ?
C58 C57 N4 120.95(17) . . ?
C56 C51 N3 121.18(17) . . ?
C56 C51 C52 120.07(18) . . ?
C52 C51 N3 118.75(18) . . ?
C3 C4 C9 120.42(18) . . ?
C5 C4 C3 119.69(19) . . ?
C5 C4 C9 119.89(19) . . ?
C34 C33 C38 118.67(18) . . ?
C34 C33 B3 121.83(17) . . ?
C38 C33 B3 119.25(17) . . ?
B3 C2 S1 110.89(14) . . ?
B4 C2 S1 140.93(15) . . ?
B4 C2 B3 105.78(16) . . ?
B2 C1 S1 142.22(15) . . ?
B1 C1 S1 110.18(14) . . ?
B1 C1 B2 105.90(16) . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.71(19) . . ?
C23 C22 H22 120.1 . . ?
C43 C44 H44 119.1 . . ?
C45 C44 H44 119.1 . . ?
C45 C44 C43 121.8(2) . . ?
C42 C43 C48 120.68(17) . . ?
C44 C43 C42 119.70(18) . . ?
C44 C43 C48 119.57(19) . . ?
C3 C8 C11 120.66(18) . . ?
C7 C8 C3 119.74(19) . . ?
C7 C8 C11 119.59(19) . . ?
C33 C34 C39 119.72(18) . . ?
C35 C34 C33 119.71(19) . . ?
C35 C34 C39 120.56(19) . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.65(19) . . ?
C27 C32 H32 120.2 . . ?
C27 C32 C31 119.54(19) . . ?
C31 C32 H32 120.2 . . ?
C21 C26 H26 120.2 . . ?
C25 C26 C21 119.59(19) . . ?
C25 C26 H26 120.2 . . ?
C33 C38 C41 120.40(18) . . ?
C37 C38 C33 119.89(19) . . ?
C37 C38 C41 119.65(19) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 121.95(18) . . ?
C15 C14 H14 119.0 . . ?
C12 C17 C20 120.20(18) . . ?
C16 C17 C12 119.88(18) . . ?
C16 C17 C20 119.91(19) . . ?
C57 C62 H62 120.0 . . ?
C61 C62 C57 120.0(2) . . ?
C61 C62 H62 120.0 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C47 C46 H46 119.1 . . ?
C45 C46 C47 121.78(19) . . ?
C45 C46 H46 119.1 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.17(19) . . ?
C24 C23 H23 119.9 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.8(2) . . ?
C6 C5 H5 119.1 . . ?
C34 C35 H35 119.1 . . ?
C36 C35 C34 121.9(2) . . ?
C36 C35 H35 119.1 . . ?
C57 C58 H58 120.2 . . ?
C59 C58 C57 119.5(2) . . ?
C59 C58 H58 120.2 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.42(19) . . ?
C29 C28 H28 120.3 . . ?
C51 C56 H56 120.3 . . ?
C55 C56 C51 119.4(2) . . ?
C55 C56 H56 120.3 . . ?
C16 C15 C14 118.10(18) . . ?
C16 C15 C19 121.2(2) . . ?
C14 C15 C19 120.7(2) . . ?
C44 C45 C46 118.12(18) . . ?
C44 C45 C49 121.0(2) . . ?
C46 C45 C49 120.9(2) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.26(19) . . ?
C31 C30 H30 119.9 . . ?
C61 C60 H60 120.2 . . ?
C61 C60 C59 119.7(2) . . ?
C59 C60 H60 120.2 . . ?
C26 C25 H25 119.8 . . ?
C26 C25 C24 120.4(2) . . ?
C24 C25 H25 119.8 . . ?
C8 C7 H7 119.1 . . ?
C6 C7 C8 121.8(2) . . ?
C6 C7 H7 119.1 . . ?
C5 C6 C10 120.7(2) . . ?
C7 C6 C5 118.26(19) . . ?
C7 C6 C10 121.1(2) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 C62 120.4(2) . . ?
C60 C61 H61 119.8 . . ?
C32 C31 H31 119.9 . . ?
C30 C31 C32 120.18(19) . . ?
C30 C31 H31 119.9 . . ?
C23 C24 C25 119.92(19) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C51 C52 H52 120.2 . . ?
C53 C52 C51 119.7(2) . . ?
C53 C52 H52 120.2 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C56 C55 H55 119.6 . . ?
C54 C55 C56 120.8(2) . . ?
C54 C55 H55 119.6 . . ?
C35 C36 C40 121.1(2) . . ?
C37 C36 C35 118.07(19) . . ?
C37 C36 C40 120.8(2) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 C58 120.7(2) . . ?
C60 C59 H59 119.7 . . ?
C38 C37 H37 119.1 . . ?
C36 C37 C38 121.7(2) . . ?
C36 C37 H37 119.1 . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.4(2) . . ?
C54 C53 H53 119.8 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C55 C54 C53 119.6(2) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 B3 C33 126.73(18) . . ?
N3 B3 C2 106.24(16) . . ?
C2 B3 C33 127.03(17) . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N2 B2 C12 118.85(17) . . ?
N2 B2 C1 104.36(16) . . ?
C1 B2 C12 136.24(18) . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 B4 C42 119.66(17) . . ?
N4 B4 C2 105.37(16) . . ?
C2 B4 C42 133.41(18) . . ?
N1 B1 C3 127.92(17) . . ?
N1 B1 C1 106.42(16) . . ?
C1 B1 C3 125.48(17) . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C63 C63 H63A 108.4 3_667 . ?
C63 C63 H63B 108.4 3_667 . ?
H63A C63 H63B 107.5 . . ?
C64 C63 C63 115.3(4) . 3_667 ?
C64 C63 H63A 108.4 . . ?
C64 C63 H63B 108.4 . . ?
C63 C64 H64A 108.8 . . ?
C63 C64 H64B 108.8 . . ?
C63 C64 C65 113.7(3) . . ?
H64A C64 H64B 107.7 . . ?
C65 C64 H64A 108.8 . . ?
C65 C64 H64B 108.8 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C2 B3 N3 170.45(14) . . . . ?
S1 C2 B3 C33 -9.8(3) . . . . ?
S1 C2 B4 N4 -163.03(19) . . . . ?
S1 C2 B4 C42 2.1(4) . . . . ?
S1 C1 B2 N2 -163.7(2) . . . . ?
S1 C1 B2 C12 7.1(4) . . . . ?
S1 C1 B1 N1 171.29(14) . . . . ?
S1 C1 B1 C3 -4.2(3) . . . . ?
N1 N2 C27 C32 134.22(18) . . . . ?
N1 N2 C27 C28 -44.6(2) . . . . ?
N1 N2 B2 C12 -173.23(16) . . . . ?
N1 N2 B2 C1 -0.4(2) . . . . ?
N1 C21 C22 C23 179.73(17) . . . . ?
N1 C21 C26 C25 179.44(17) . . . . ?
N2 N1 C21 C22 142.85(17) . . . . ?
N2 N1 C21 C26 -37.6(2) . . . . ?
N2 N1 B1 C3 172.34(19) . . . . ?
N2 N1 B1 C1 -3.0(2) . . . . ?
N2 C27 C32 C31 -178.81(18) . . . . ?
N2 C27 C28 C29 179.05(18) . . . . ?
N3 N4 C57 C62 -141.66(18) . . . . ?
N3 N4 C57 C58 37.0(2) . . . . ?
N3 N4 B4 C42 -165.75(16) . . . . ?
N3 N4 B4 C2 1.8(2) . . . . ?
N3 C51 C56 C55 -178.69(18) . . . . ?
N3 C51 C52 C53 179.98(19) . . . . ?
N4 N3 C51 C56 32.9(2) . . . . ?
N4 N3 C51 C52 -146.35(18) . . . . ?
N4 N3 B3 C33 177.09(18) . . . . ?
N4 N3 B3 C2 -3.2(2) . . . . ?
N4 C57 C62 C61 179.86(18) . . . . ?
N4 C57 C58 C59 -178.75(18) . . . . ?
C13 C12 C17 C16 1.1(3) . . . . ?
C13 C12 C17 C20 -179.89(18) . . . . ?
C13 C12 B2 N2 -79.1(2) . . . . ?
C13 C12 B2 C1 111.1(3) . . . . ?
C13 C14 C15 C16 1.2(3) . . . . ?
C13 C14 C15 C19 -179.58(19) . . . . ?
C21 N1 N2 C27 -38.1(2) . . . . ?
C21 N1 N2 B2 157.08(17) . . . . ?
C21 N1 B1 C3 21.1(3) . . . . ?
C21 N1 B1 C1 -154.31(18) . . . . ?
C21 C22 C23 C24 0.7(3) . . . . ?
C21 C26 C25 C24 1.0(3) . . . . ?
C42 C47 C46 C45 1.5(3) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C3 C4 C5 C6 1.8(3) . . . . ?
C3 C8 C7 C6 0.7(3) . . . . ?
C27 N2 B2 C12 24.5(3) . . . . ?
C27 N2 B2 C1 -162.73(18) . . . . ?
C27 C32 C31 C30 -0.2(3) . . . . ?
C27 C28 C29 C30 -0.3(3) . . . . ?
C47 C42 C43 C44 2.0(3) . . . . ?
C47 C42 C43 C48 179.49(18) . . . . ?
C47 C42 B4 N4 -81.7(2) . . . . ?
C47 C42 B4 C2 114.9(2) . . . . ?
C47 C46 C45 C44 1.0(3) . . . . ?
C47 C46 C45 C49 -178.9(2) . . . . ?
C57 N4 B4 C42 -15.2(3) . . . . ?
C57 N4 B4 C2 152.39(18) . . . . ?
C57 C62 C61 C60 -1.4(3) . . . . ?
C57 C58 C59 C60 -0.8(3) . . . . ?
C51 N3 N4 C57 43.8(2) . . . . ?
C51 N3 N4 B4 -161.81(17) . . . . ?
C51 N3 B3 C33 -22.9(3) . . . . ?
C51 N3 B3 C2 156.79(18) . . . . ?
C51 C56 C55 C54 -1.0(3) . . . . ?
C51 C52 C53 C54 -1.6(3) . . . . ?
C4 C3 C8 C7 0.1(3) . . . . ?
C4 C3 C8 C11 178.80(19) . . . . ?
C4 C3 B1 N1 106.3(2) . . . . ?
C4 C3 B1 C1 -79.2(3) . . . . ?
C4 C5 C6 C7 -1.0(3) . . . . ?
C4 C5 C6 C10 178.8(2) . . . . ?
C33 C34 C35 C36 1.5(3) . . . . ?
C33 C38 C37 C36 1.6(3) . . . . ?
C2 S1 C1 B2 -26.8(3) . . . . ?
C2 S1 C1 B1 171.32(13) . . . . ?
C1 S1 C2 B3 169.31(13) . . . . ?
C1 S1 C2 B4 -31.9(3) . . . . ?
C22 C21 C26 C25 -1.0(3) . . . . ?
C22 C23 C24 C25 -0.8(3) . . . . ?
C43 C42 C47 C50 176.59(17) . . . . ?
C43 C42 C47 C46 -3.0(3) . . . . ?
C43 C42 B4 N4 92.2(2) . . . . ?
C43 C42 B4 C2 -71.2(3) . . . . ?
C43 C44 C45 C46 -2.0(3) . . . . ?
C43 C44 C45 C49 177.9(2) . . . . ?
C8 C3 C4 C5 -1.3(3) . . . . ?
C8 C3 C4 C9 179.00(18) . . . . ?
C8 C3 B1 N1 -83.6(3) . . . . ?
C8 C3 B1 C1 90.9(2) . . . . ?
C8 C7 C6 C5 -0.2(3) . . . . ?
C8 C7 C6 C10 180.0(2) . . . . ?
C34 C33 C38 C37 -2.4(3) . . . . ?
C34 C33 C38 C41 174.97(19) . . . . ?
C34 C33 B3 N3 91.5(3) . . . . ?
C34 C33 B3 C2 -88.1(3) . . . . ?
C34 C35 C36 C37 -2.3(3) . . . . ?
C34 C35 C36 C40 177.4(2) . . . . ?
C50 C47 C46 C45 -178.06(19) . . . . ?
C32 C27 C28 C29 0.3(3) . . . . ?
C26 C21 C22 C23 0.1(3) . . . . ?
C26 C25 C24 C23 -0.1(3) . . . . ?
C38 C33 C34 C35 0.9(3) . . . . ?
C38 C33 C34 C39 -179.76(18) . . . . ?
C38 C33 B3 N3 -94.3(3) . . . . ?
C38 C33 B3 C2 86.1(3) . . . . ?
C14 C13 C12 C17 -0.3(3) . . . . ?
C14 C13 C12 B2 171.61(17) . . . . ?
C17 C12 B2 N2 92.9(2) . . . . ?
C17 C12 B2 C1 -77.0(3) . . . . ?
C17 C16 C15 C14 -0.5(3) . . . . ?
C17 C16 C15 C19 -179.6(2) . . . . ?
C62 C57 C58 C59 -0.1(3) . . . . ?
C18 C13 C12 C17 -179.75(17) . . . . ?
C18 C13 C12 B2 -7.8(3) . . . . ?
C18 C13 C14 C15 178.57(18) . . . . ?
C35 C36 C37 C38 0.8(3) . . . . ?
C58 C57 C62 C61 1.2(3) . . . . ?
C28 C27 C32 C31 0.0(3) . . . . ?
C28 C29 C30 C31 0.0(3) . . . . ?
C56 C51 C52 C53 0.8(3) . . . . ?
C56 C55 C54 C53 0.2(3) . . . . ?
C15 C16 C17 C12 -0.7(3) . . . . ?
C15 C16 C17 C20 -179.72(19) . . . . ?
C45 C44 C43 C42 0.5(3) . . . . ?
C45 C44 C43 C48 -176.99(19) . . . . ?
C29 C30 C31 C32 0.2(3) . . . . ?
C61 C60 C59 C58 0.6(3) . . . . ?
C52 C51 C56 C55 0.5(3) . . . . ?
C52 C53 C54 C55 1.1(3) . . . . ?
C59 C60 C61 C62 0.5(3) . . . . ?
C39 C34 C35 C36 -177.9(2) . . . . ?
C11 C8 C7 C6 -178.0(2) . . . . ?
C9 C4 C5 C6 -178.5(2) . . . . ?
B3 N3 N4 C57 -153.48(17) . . . . ?
B3 N3 N4 B4 0.9(2) . . . . ?
B3 N3 C51 C56 -126.1(2) . . . . ?
B3 N3 C51 C52 54.7(3) . . . . ?
B3 C33 C34 C35 175.12(18) . . . . ?
B3 C33 C34 C39 -5.5(3) . . . . ?
B3 C33 C38 C37 -176.75(19) . . . . ?
B3 C33 C38 C41 0.6(3) . . . . ?
B3 C2 B4 N4 -3.6(2) . . . . ?
B3 C2 B4 C42 161.5(2) . . . . ?
C41 C38 C37 C36 -175.8(2) . . . . ?
B2 N2 C27 C32 -63.9(3) . . . . ?
B2 N2 C27 C28 117.3(2) . . . . ?
B2 C12 C17 C16 -171.22(18) . . . . ?
B2 C12 C17 C20 7.8(3) . . . . ?
B2 C1 B1 N1 2.7(2) . . . . ?
B2 C1 B1 C3 -172.81(19) . . . . ?
B4 N4 C57 C62 68.6(3) . . . . ?
B4 N4 C57 C58 -112.7(2) . . . . ?
B4 C42 C47 C50 -9.5(3) . . . . ?
B4 C42 C47 C46 170.89(18) . . . . ?
B4 C42 C43 C44 -172.14(18) . . . . ?
B4 C42 C43 C48 5.3(3) . . . . ?
B4 C2 B3 N3 4.2(2) . . . . ?
B4 C2 B3 C33 -176.13(19) . . . . ?
B1 N1 N2 C27 167.11(17) . . . . ?
B1 N1 N2 B2 2.3(2) . . . . ?
B1 N1 C21 C22 -67.4(3) . . . . ?
B1 N1 C21 C26 112.2(2) . . . . ?
B1 C3 C4 C5 168.91(18) . . . . ?
B1 C3 C4 C9 -10.7(3) . . . . ?
B1 C3 C8 C7 -170.09(18) . . . . ?
B1 C3 C8 C11 8.6(3) . . . . ?
B1 C1 B2 N2 -1.4(2) . . . . ?
B1 C1 B2 C12 169.5(2) . . . . ?
C40 C36 C37 C38 -179.0(2) . . . . ?
C63 C63 C64 C65 177.0(4) 3_667 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.150
_oxdiff_exptl_absorpt_empirical_full_min 0.921
####################################################################### 
# 
# 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_Se_spiro
_database_code_depnum_ccdc_archive 'CCDC 2381489'
loop_
_audit_author_name
_audit_author_address
'Yuki Shibutani'
;the University of Tokyo
Japan
;
_audit_update_record             
;
2024-09-03 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;
_audit_creation_date             2024-08-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H64 B4 N4 Se4.85'
_chemical_formula_sum            'C62 H64 B4 N4 Se4.85'
_chemical_formula_weight         1291.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         C60H60B4N4Se5
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.4403(4)
_cell_length_b                   25.7841(9)
_cell_length_c                   32.0022(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11915.4(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    26582
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.0910
_cell_measurement_theta_min      2.8150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.024
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5191
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            116527
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.595
_diffrn_reflns_theta_min         2.502
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00   2.00   0.50   32.00    --    0.90  11.00-113.00   50
  2  ω     28.00  89.00   0.50   32.00    --    0.90   9.00   0.00  122
  3  ω     38.00  87.00   0.50   32.00    --    0.90   9.00 120.00   98
  4  ω     24.00  75.00   0.50   32.00    --    0.90  37.00-180.00  102
  5  ω     17.00  89.00   0.50   32.00    --    0.90  55.00 120.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0088725000
_diffrn_orient_matrix_UB_12      -0.0047667000
_diffrn_orient_matrix_UB_13      0.0214719000
_diffrn_orient_matrix_UB_21      -0.0037433000
_diffrn_orient_matrix_UB_22      -0.0270402000
_diffrn_orient_matrix_UB_23      -0.0035727000
_diffrn_orient_matrix_UB_31      0.0481792000
_diffrn_orient_matrix_UB_32      -0.0012371000
_diffrn_orient_matrix_UB_33      -0.0042330000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10897
_reflns_number_total             15390
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.774
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         15390
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0478P)²+28.9789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1327
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Se3A-Se4A \\sim Se4B-Se4A
 with sigma of 0.02
 Se3A-C32 \\sim Se4B-C32
 with sigma of 0.02
 Se5A-Se4A \\sim Se3B-Se4A
 with sigma of 0.02
 Se5A-C1 \\sim Se3B-C1
 with sigma of 0.02
 Se1-Se7A \\sim Se1-Se2B
 with sigma of 0.02
 C1-Se7A \\sim C1-Se2B
 with sigma of 0.02
3. Others
 Sof(Se4B)=Sof(Se3B)=Sof(Se2B)=1-FVAR(1)
 Sof(Se5A)=Sof(Se3A)=Sof(Se4A)=Sof(Se7A)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C51(H51), C61(H61), C57(H57), C4(H4), C52(H52), C55(H55), C15(H15), C37(H37),
 C53(H53), C25(H25), C31(H31), C27(H27), C60(H60), C58(H58), C21(H21), C59(H59),
  C54(H54), C6(H6), C13(H13), C29(H29), C30(H30), C28(H28), C44(H44), C46(H46),
 C35(H35), C22(H22), C23(H23), C24(H24)
4.b Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C48(H48a,H48b,H48c), C8(H8a,H8b,H8c), C41(H41a,H41b,
 H41c), C19(H19a,H19b,H19c), C39(H39a,H39b,H39c), C10(H10a,H10b,H10c), C18(H18a,
 H18b,H18c), C47(H47a,H47b,H47c), C9(H9a,H9b,H9c), C40(H40a,H40b,H40c),
 C49(H49a,H49b,H49c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.62895(3) 0.39583(2) 0.35123(2) 0.02864(10) Uani 1 1 d D . . . .
Se5A Se 0.55073(3) 0.28362(2) 0.43982(2) 0.02988(13) Uani 0.8501(12) 1 d D . P
A 1
Se3A Se 0.56417(3) 0.42010(2) 0.44898(2) 0.03026(13) Uani 0.8501(12) 1 d D . P
A 1
Se4A Se 0.65954(3) 0.34851(2) 0.45228(2) 0.03184(13) Uani 0.8501(12) 1 d . . P
A 1
N2 N 0.5814(2) 0.20291(12) 0.34300(10) 0.0283(7) Uani 1 1 d . . . . .
N1 N 0.4854(2) 0.19612(12) 0.35478(11) 0.0290(7) Uani 1 1 d . . . . .
N4 N 0.6419(2) 0.53467(13) 0.41029(10) 0.0306(7) Uani 1 1 d . . . . .
N3 N 0.5472(2) 0.53639(12) 0.39469(10) 0.0293(7) Uani 1 1 d . . . . .
C1 C 0.5343(3) 0.28087(14) 0.37781(12) 0.0268(8) Uani 1 1 d D . . . .
C32 C 0.5973(3) 0.44756(15) 0.39268(12) 0.0314(9) Uani 1 1 d D . . . .
C11 C 0.7123(2) 0.27337(14) 0.33911(12) 0.0267(8) Uani 1 1 d . . . . .
C16 C 0.7197(3) 0.29359(16) 0.29841(13) 0.0323(9) Uani 1 1 d . . . . .
C56 C 0.6716(3) 0.57655(16) 0.43614(12) 0.0325(9) Uani 1 1 d . . . . .
C33 C 0.4286(3) 0.47708(15) 0.35388(13) 0.0314(8) Uani 1 1 d . . . . .
C26 C 0.6161(3) 0.16839(16) 0.31166(13) 0.0343(9) Uani 1 1 d . . . . .
C51 C 0.4216(3) 0.59890(17) 0.38720(14) 0.0380(10) Uani 1 1 d . . . . .
H51 H 0.381229 0.576075 0.401742 0.046 Uiso 1 1 calc R U . . .
C3 C 0.2800(3) 0.26970(15) 0.37337(13) 0.0297(8) Uani 1 1 d . . . . .
C61 C 0.7637(3) 0.59241(17) 0.43390(13) 0.0365(9) Uani 1 1 d . . . . .
H61 H 0.804397 0.576952 0.414158 0.044 Uiso 1 1 calc R U . . .
C42 C 0.7816(3) 0.46782(16) 0.42109(13) 0.0344(9) Uani 1 1 d . . . . .
C38 C 0.3461(3) 0.45715(15) 0.37033(13) 0.0330(9) Uani 1 1 d . . . . .
C43 C 0.8434(3) 0.45609(15) 0.38866(14) 0.0348(9) Uani 1 1 d . . . . .
C7 C 0.3278(3) 0.22043(17) 0.43349(14) 0.0372(9) Uani 1 1 d . . . . .
C50 C 0.5143(3) 0.58545(16) 0.38076(13) 0.0319(9) Uani 1 1 d . . . . .
C57 C 0.6122(3) 0.60025(16) 0.46476(13) 0.0372(10) Uani 1 1 d . . . . .
H57 H 0.549333 0.589656 0.466467 0.045 Uiso 1 1 calc R U . . .
C4 C 0.1926(3) 0.27551(17) 0.39122(14) 0.0359(9) Uani 1 1 d . . . . .
H4 H 0.146744 0.295014 0.376841 0.043 Uiso 1 1 calc R U . . .
C52 C 0.3894(3) 0.64582(18) 0.37215(16) 0.0443(11) Uani 1 1 d . . . . .
H52 H 0.326404 0.655088 0.376341 0.053 Uiso 1 1 calc R U . . .
C55 C 0.5729(3) 0.61933(16) 0.36013(13) 0.0344(9) Uani 1 1 d . . . . .
H55 H 0.636000 0.610294 0.356076 0.041 Uiso 1 1 calc R U . . .
C2 C 0.3503(3) 0.24317(15) 0.39466(12) 0.0284(8) Uani 1 1 d . . . . .
C20 C 0.4542(3) 0.14355(15) 0.36051(14) 0.0337(9) Uani 1 1 d . . . . .
C12 C 0.7907(3) 0.27571(15) 0.36552(13) 0.0312(9) Uani 1 1 d . . . . .
C15 C 0.8010(3) 0.31806(18) 0.28577(14) 0.0389(10) Uani 1 1 d . . . . .
H15 H 0.804474 0.332211 0.258402 0.047 Uiso 1 1 calc R U . . .
C37 C 0.2725(3) 0.44511(17) 0.34381(16) 0.0434(11) Uani 1 1 d . . . . .
H37 H 0.217457 0.431115 0.355497 0.052 Uiso 1 1 calc R U . . .
C17 C 0.7926(3) 0.24953(18) 0.40748(14) 0.0392(10) Uani 1 1 d . . . . .
H17A H 0.729473 0.239584 0.415439 0.059 Uiso 1 1 calc R U . . .
H17B H 0.817803 0.273458 0.428371 0.059 Uiso 1 1 calc R U . . .
H17C H 0.831577 0.218492 0.405992 0.059 Uiso 1 1 calc R U . . .
C14 C 0.8770(3) 0.32233(17) 0.31191(15) 0.0398(10) Uani 1 1 d . . . . .
C53 C 0.4481(3) 0.67980(17) 0.35086(15) 0.0434(11) Uani 1 1 d . . . . .
H53 H 0.425103 0.711740 0.340327 0.052 Uiso 1 1 calc R U . . .
C48 C 0.8202(3) 0.46743(19) 0.34393(14) 0.0424(11) Uani 1 1 d . . . . .
H48A H 0.820395 0.435043 0.327901 0.064 Uiso 1 1 calc R U . . .
H48B H 0.866347 0.491259 0.332292 0.064 Uiso 1 1 calc R U . . .
H48C H 0.758709 0.483381 0.342363 0.064 Uiso 1 1 calc R U . . .
B2 B 0.6153(3) 0.25223(18) 0.35409(14) 0.0282(9) Uani 1 1 d . . . . .
C25 C 0.5102(3) 0.10840(17) 0.38092(16) 0.0435(11) Uani 1 1 d . . . . .
H25 H 0.570935 0.118258 0.389094 0.052 Uiso 1 1 calc R U . . .
C31 C 0.7077(3) 0.15232(17) 0.31408(14) 0.0393(10) Uani 1 1 d . . . . .
H31 H 0.744695 0.162260 0.337275 0.047 Uiso 1 1 calc R U . . .
C27 C 0.5616(3) 0.15323(17) 0.27799(14) 0.0409(10) Uani 1 1 d . . . . .
H27 H 0.499125 0.164495 0.275875 0.049 Uiso 1 1 calc R U . . .
C60 C 0.7959(3) 0.63074(18) 0.46049(14) 0.0434(11) Uani 1 1 d . . . . .
H60 H 0.859000 0.641105 0.459277 0.052 Uiso 1 1 calc R U . . .
C58 C 0.6446(3) 0.63893(17) 0.49051(14) 0.0409(10) Uani 1 1 d . . . . .
H58 H 0.603574 0.655390 0.509550 0.049 Uiso 1 1 calc R U . . .
C21 C 0.3663(3) 0.12932(17) 0.34722(15) 0.0393(10) Uani 1 1 d . . . . .
H21 H 0.328324 0.153155 0.332444 0.047 Uiso 1 1 calc R U . . .
C59 C 0.7366(4) 0.65406(18) 0.48890(14) 0.0446(11) Uani 1 1 d . . . . .
H59 H 0.758887 0.680286 0.507159 0.054 Uiso 1 1 calc R U . . .
C54 C 0.5399(3) 0.66658(17) 0.34526(15) 0.0386(10) Uani 1 1 d . . . . .
H54 H 0.580535 0.689737 0.331249 0.046 Uiso 1 1 calc R U . . .
C8 C 0.2936(3) 0.29058(18) 0.32983(14) 0.0397(10) Uani 1 1 d . . . . .
H8A H 0.240045 0.281426 0.312543 0.060 Uiso 1 1 calc R U . . .
H8B H 0.349777 0.275502 0.317669 0.060 Uiso 1 1 calc R U . . .
H8C H 0.299867 0.328401 0.330972 0.060 Uiso 1 1 calc R U . . .
C6 C 0.2387(3) 0.2259(2) 0.44982(14) 0.0449(11) Uani 1 1 d . . . . .
H6 H 0.224289 0.210037 0.475821 0.054 Uiso 1 1 calc R U . . .
C13 C 0.8706(3) 0.30037(16) 0.35121(15) 0.0379(10) Uani 1 1 d . . . . .
H13 H 0.922775 0.302153 0.369222 0.046 Uiso 1 1 calc R U . . .
C29 C 0.6909(4) 0.10574(19) 0.24944(16) 0.0521(12) Uani 1 1 d . . . . .
H29 H 0.716275 0.084204 0.228250 0.062 Uiso 1 1 calc R U . . .
C34 C 0.4335(3) 0.48533(17) 0.31022(14) 0.0413(10) Uani 1 1 d . . . . .
C41 C 0.3359(3) 0.4469(2) 0.41631(15) 0.0502(12) Uani 1 1 d . . . . .
H41A H 0.356231 0.411528 0.422553 0.075 Uiso 1 1 calc R U . . .
H41B H 0.270781 0.450987 0.424364 0.075 Uiso 1 1 calc R U . . .
H41C H 0.373890 0.471667 0.432012 0.075 Uiso 1 1 calc R U . . .
C30 C 0.7452(4) 0.1218(2) 0.28271(16) 0.0501(12) Uani 1 1 d . . . . .
H30 H 0.808510 0.111808 0.284033 0.060 Uiso 1 1 calc R U . . .
C28 C 0.5999(4) 0.12126(19) 0.24738(15) 0.0503(12) Uani 1 1 d . . . . .
H28 H 0.562453 0.110015 0.224705 0.060 Uiso 1 1 calc R U . . .
C5 C 0.1712(3) 0.25352(19) 0.42933(14) 0.0413(10) Uani 1 1 d . . . . .
C19 C 0.6411(3) 0.2879(2) 0.26745(14) 0.0481(12) Uani 1 1 d . . . . .
H19A H 0.646550 0.254457 0.253035 0.072 Uiso 1 1 calc R U . . .
H19B H 0.643967 0.316047 0.246956 0.072 Uiso 1 1 calc R U . . .
H19C H 0.581787 0.289331 0.282314 0.072 Uiso 1 1 calc R U . . .
C44 C 0.9309(3) 0.43575(17) 0.39758(18) 0.0463(12) Uani 1 1 d . . . . .
H44 H 0.970920 0.426920 0.375099 0.056 Uiso 1 1 calc R U . . .
B3 B 0.5175(3) 0.48722(18) 0.38074(15) 0.0312(10) Uani 1 1 d . . . . .
C36 C 0.2769(4) 0.4528(2) 0.30142(17) 0.0515(13) Uani 1 1 d . . . . .
C62 C 0.8132(4) 0.46178(19) 0.46246(15) 0.0464(11) Uani 1 1 d . . . . .
C39 C 0.5219(4) 0.5069(2) 0.29101(16) 0.0564(14) Uani 1 1 d . . . . .
H39A H 0.538068 0.539601 0.304750 0.085 Uiso 1 1 calc R U . . .
H39B H 0.512164 0.512991 0.261110 0.085 Uiso 1 1 calc R U . . .
H39C H 0.572314 0.481876 0.294808 0.085 Uiso 1 1 calc R U . . .
C46 C 0.9034(4) 0.44153(19) 0.46940(17) 0.0521(13) Uani 1 1 d . . . . .
H46 H 0.924272 0.437181 0.497330 0.063 Uiso 1 1 calc R U . . .
C10 C 0.3965(4) 0.1882(2) 0.45830(17) 0.0574(14) Uani 1 1 d . . . . .
H10A H 0.378419 0.151569 0.457144 0.086 Uiso 1 1 calc R U . . .
H10B H 0.396965 0.199842 0.487441 0.086 Uiso 1 1 calc R U . . .
H10C H 0.458551 0.192282 0.446315 0.086 Uiso 1 1 calc R U . . .
B1 B 0.4511(3) 0.24020(18) 0.37549(14) 0.0289(9) Uani 1 1 d . . . . .
C35 C 0.3579(4) 0.4731(2) 0.28504(16) 0.0543(14) Uani 1 1 d . . . . .
H35 H 0.362059 0.478784 0.255771 0.065 Uiso 1 1 calc R U . . .
B4 B 0.6790(3) 0.48410(18) 0.40893(14) 0.0313(10) Uani 1 1 d . . . . .
C22 C 0.3350(3) 0.07933(19) 0.35597(17) 0.0497(12) Uani 1 1 d . . . . .
H22 H 0.274779 0.069083 0.347293 0.060 Uiso 1 1 calc R U . . .
C18 C 0.9634(3) 0.3501(2) 0.29749(18) 0.0579(15) Uani 1 1 d . . . . .
H18A H 0.960022 0.386671 0.305624 0.087 Uiso 1 1 calc R U . . .
H18B H 0.968484 0.347497 0.267024 0.087 Uiso 1 1 calc R U . . .
H18C H 1.017840 0.334063 0.310471 0.087 Uiso 1 1 calc R U . . .
C47 C 0.7573(4) 0.4785(2) 0.49932(15) 0.0622(15) Uani 1 1 d . . . . .
H47A H 0.709652 0.452505 0.505207 0.093 Uiso 1 1 calc R U . . .
H47B H 0.727729 0.511913 0.493245 0.093 Uiso 1 1 calc R U . . .
H47C H 0.797893 0.482237 0.523686 0.093 Uiso 1 1 calc R U . . .
C45 C 0.9607(4) 0.42818(19) 0.4376(2) 0.0557(14) Uani 1 1 d . . . . .
C23 C 0.3903(4) 0.04480(19) 0.37702(18) 0.0533(13) Uani 1 1 d . . . . .
H23 H 0.367991 0.010954 0.383044 0.064 Uiso 1 1 calc R U . . .
C24 C 0.4787(3) 0.05911(18) 0.38953(18) 0.0498(13) Uani 1 1 d . . . . .
H24 H 0.517207 0.035137 0.403911 0.060 Uiso 1 1 calc R U . . .
C9 C 0.0742(3) 0.2573(3) 0.44741(17) 0.0623(16) Uani 1 1 d . . . . .
H9A H 0.035343 0.278284 0.428897 0.093 Uiso 1 1 calc R U . . .
H9B H 0.077064 0.273525 0.475066 0.093 Uiso 1 1 calc R U . . .
H9C H 0.047752 0.222421 0.449958 0.093 Uiso 1 1 calc R U . . .
C40 C 0.1946(5) 0.4405(3) 0.2739(2) 0.085(2) Uani 1 1 d . . . . .
H40A H 0.214057 0.440398 0.244534 0.128 Uiso 1 1 calc R U . . .
H40B H 0.146556 0.466902 0.277955 0.128 Uiso 1 1 calc R U . . .
H40C H 0.169814 0.406358 0.281276 0.128 Uiso 1 1 calc R U . . .
C49 C 1.0569(4) 0.4073(3) 0.4475(3) 0.096(3) Uani 1 1 d . . . . .
H49A H 1.082988 0.390928 0.422487 0.144 Uiso 1 1 calc R U . . .
H49B H 1.052544 0.381590 0.469978 0.144 Uiso 1 1 calc R U . . .
H49C H 1.097022 0.435877 0.456385 0.144 Uiso 1 1 calc R U . . .
Se4B Se 0.5156(2) 0.39408(13) 0.43271(11) 0.0473(10) Uani 0.1499(12) 1 d D . P
A 2
Se3B Se 0.5894(2) 0.31572(12) 0.42787(10) 0.0428(9) Uani 0.1499(12) 1 d D . P A
2
Se7A Se 0.49430(5) 0.34653(3) 0.35276(2) 0.02495(13) Uani 0.8501(12) 1 d D . P
A 1
Se2B Se 0.5070(3) 0.34124(17) 0.33523(16) 0.0375(10) Uani 0.1499(12) 1 d D . P
A 2


_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 C32 1.936(4) . ?
Se1 Se7A 2.3236(8) . ?
Se1 Se2B 2.312(5) . ?
Se5A Se4A 2.3298(7) . ?
Se5A C1 2.000(4) . ?
Se3A Se4A 2.3056(7) . ?
Se3A C32 1.994(4) . ?
N2 N1 1.447(4) . ?
N2 C26 1.432(5) . ?
N2 B2 1.408(5) . ?
N1 C20 1.440(5) . ?
N1 B1 1.406(6) . ?
N4 N3 1.457(4) . ?
N4 C56 1.426(5) . ?
N4 B4 1.410(6) . ?
N3 C50 1.423(5) . ?
N3 B3 1.411(6) . ?
C1 B2 1.577(6) . ?
C1 B1 1.597(6) . ?
C1 Se3B 2.002(5) . ?
C1 Se7A 1.960(4) . ?
C1 Se2B 2.106(6) . ?
C32 B3 1.588(6) . ?
C32 B4 1.597(6) . ?
C32 Se4B 2.222(5) . ?
C11 C16 1.407(6) . ?
C11 C12 1.414(5) . ?
C11 B2 1.578(6) . ?
C16 C15 1.394(6) . ?
C16 C19 1.514(6) . ?
C56 C61 1.394(6) . ?
C56 C57 1.396(6) . ?
C33 C38 1.401(6) . ?
C33 C34 1.415(6) . ?
C33 B3 1.566(6) . ?
C26 C31 1.388(6) . ?
C26 C27 1.391(6) . ?
C51 H51 0.9500 . ?
C51 C50 1.399(5) . ?
C51 C52 1.383(6) . ?
C3 C4 1.394(6) . ?
C3 C2 1.401(5) . ?
C3 C8 1.507(6) . ?
C61 H61 0.9500 . ?
C61 C60 1.385(6) . ?
C42 C43 1.402(6) . ?
C42 C62 1.409(6) . ?
C42 B4 1.588(6) . ?
C38 C37 1.395(6) . ?
C38 C41 1.502(6) . ?
C43 C48 1.499(6) . ?
C43 C44 1.398(6) . ?
C7 C2 1.412(6) . ?
C7 C6 1.396(6) . ?
C7 C10 1.519(6) . ?
C50 C55 1.383(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.376(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.397(7) . ?
C55 H55 0.9500 . ?
C55 C54 1.392(6) . ?
C2 B1 1.581(6) . ?
C20 C25 1.379(6) . ?
C20 C21 1.387(6) . ?
C12 C17 1.503(6) . ?
C12 C13 1.394(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.384(6) . ?
C37 H37 0.9500 . ?
C37 C36 1.372(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C14 C13 1.382(7) . ?
C14 C18 1.511(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.379(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C24 1.378(6) . ?
C31 H31 0.9500 . ?
C31 C30 1.386(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(7) . ?
C60 H60 0.9500 . ?
C60 C59 1.386(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.385(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(6) . ?
C59 H59 0.9500 . ?
C54 H54 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.374(7) . ?
C13 H13 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.386(7) . ?
C29 C28 1.376(7) . ?
C34 C39 1.521(7) . ?
C34 C35 1.393(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C30 H30 0.9500 . ?
C28 H28 0.9500 . ?
C5 C9 1.518(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C45 1.365(8) . ?
C36 C35 1.384(8) . ?
C36 C40 1.514(7) . ?
C62 C46 1.420(7) . ?
C62 C47 1.493(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C45 1.356(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C35 H35 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.373(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C45 C49 1.523(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(7) . ?
C24 H24 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
Se4B Se3B 2.290(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C32 Se1 Se7A 99.50(13) . . ?
C32 Se1 Se2B 113.04(17) . . ?
C1 Se5A Se4A 105.98(11) . . ?
C32 Se3A Se4A 100.50(11) . . ?
Se3A Se4A Se5A 99.45(2) . . ?
C26 N2 N1 116.3(3) . . ?
B2 N2 N1 112.1(3) . . ?
B2 N2 C26 128.0(3) . . ?
C20 N1 N2 116.5(3) . . ?
B1 N1 N2 111.3(3) . . ?
B1 N1 C20 126.2(3) . . ?
C56 N4 N3 117.2(3) . . ?
B4 N4 N3 111.9(3) . . ?
B4 N4 C56 127.2(3) . . ?
C50 N3 N4 116.6(3) . . ?
B3 N3 N4 111.5(3) . . ?
B3 N3 C50 126.8(3) . . ?
B2 C1 Se5A 114.0(2) . . ?
B2 C1 B1 103.2(3) . . ?
B2 C1 Se3B 107.5(3) . . ?
B2 C1 Se7A 115.2(3) . . ?
B2 C1 Se2B 100.0(3) . . ?
B1 C1 Se5A 99.1(2) . . ?
B1 C1 Se3B 129.1(3) . . ?
B1 C1 Se7A 109.0(2) . . ?
B1 C1 Se2B 108.3(3) . . ?
Se3B C1 Se2B 105.1(2) . . ?
Se7A C1 Se5A 114.22(18) . . ?
Se1 C32 Se3A 115.5(2) . . ?
Se1 C32 Se4B 95.33(19) . . ?
B3 C32 Se1 116.8(3) . . ?
B3 C32 Se3A 105.8(3) . . ?
B3 C32 B4 103.6(3) . . ?
B3 C32 Se4B 98.8(3) . . ?
B4 C32 Se1 117.1(3) . . ?
B4 C32 Se3A 95.3(3) . . ?
B4 C32 Se4B 124.8(3) . . ?
C16 C11 C12 118.5(4) . . ?
C16 C11 B2 118.4(3) . . ?
C12 C11 B2 123.0(4) . . ?
C11 C16 C19 120.9(4) . . ?
C15 C16 C11 120.0(4) . . ?
C15 C16 C19 119.1(4) . . ?
C61 C56 N4 118.6(4) . . ?
C61 C56 C57 119.5(4) . . ?
C57 C56 N4 121.9(4) . . ?
C38 C33 C34 117.9(4) . . ?
C38 C33 B3 123.5(4) . . ?
C34 C33 B3 118.4(4) . . ?
C31 C26 N2 118.7(4) . . ?
C31 C26 C27 119.9(4) . . ?
C27 C26 N2 121.2(4) . . ?
C50 C51 H51 120.4 . . ?
C52 C51 H51 120.4 . . ?
C52 C51 C50 119.2(4) . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 C8 117.3(4) . . ?
C2 C3 C8 122.0(4) . . ?
C56 C61 H61 120.1 . . ?
C60 C61 C56 119.9(4) . . ?
C60 C61 H61 120.1 . . ?
C43 C42 C62 117.7(4) . . ?
C43 C42 B4 118.0(4) . . ?
C62 C42 B4 124.2(4) . . ?
C33 C38 C41 121.1(4) . . ?
C37 C38 C33 120.1(4) . . ?
C37 C38 C41 118.8(4) . . ?
C42 C43 C48 121.5(4) . . ?
C44 C43 C42 120.4(4) . . ?
C44 C43 C48 118.0(4) . . ?
C2 C7 C10 122.5(4) . . ?
C6 C7 C2 120.0(4) . . ?
C6 C7 C10 117.5(4) . . ?
C51 C50 N3 119.6(4) . . ?
C55 C50 N3 120.5(3) . . ?
C55 C50 C51 119.9(4) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.1(4) . . ?
C58 C57 H57 119.9 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(4) . . ?
C5 C4 H4 119.3 . . ?
C51 C52 H52 119.5 . . ?
C51 C52 C53 121.0(4) . . ?
C53 C52 H52 119.5 . . ?
C50 C55 H55 119.8 . . ?
C50 C55 C54 120.4(4) . . ?
C54 C55 H55 119.8 . . ?
C3 C2 C7 117.6(4) . . ?
C3 C2 B1 120.1(3) . . ?
C7 C2 B1 122.2(3) . . ?
C25 C20 N1 119.7(4) . . ?
C25 C20 C21 120.5(4) . . ?
C21 C20 N1 119.7(4) . . ?
C11 C12 C17 121.9(4) . . ?
C13 C12 C11 119.0(4) . . ?
C13 C12 C17 118.9(4) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 C16 121.9(4) . . ?
C14 C15 H15 119.0 . . ?
C38 C37 H37 118.9 . . ?
C36 C37 C38 122.3(5) . . ?
C36 C37 H37 118.9 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C14 C18 120.5(5) . . ?
C13 C14 C15 117.7(4) . . ?
C13 C14 C18 121.8(4) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 C52 119.4(4) . . ?
C54 C53 H53 120.3 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N2 B2 C1 106.6(3) . . ?
N2 B2 C11 123.0(4) . . ?
C1 B2 C11 130.0(4) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.5(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.1(4) . . ?
C30 C31 H31 119.9 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.1(4) . . ?
C28 C27 H27 120.5 . . ?
C61 C60 H60 119.8 . . ?
C61 C60 C59 120.3(4) . . ?
C59 C60 H60 119.8 . . ?
C57 C58 H58 119.7 . . ?
C57 C58 C59 120.5(4) . . ?
C59 C58 H58 119.7 . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.7(4) . . ?
C22 C21 H21 120.7 . . ?
C60 C59 H59 120.2 . . ?
C58 C59 C60 119.7(4) . . ?
C58 C59 H59 120.2 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 C55 120.0(4) . . ?
C53 C54 H54 120.0 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C6 H6 119.1 . . ?
C5 C6 C7 121.8(4) . . ?
C5 C6 H6 119.1 . . ?
C12 C13 H13 118.6 . . ?
C14 C13 C12 122.8(4) . . ?
C14 C13 H13 118.6 . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.4(4) . . ?
C33 C34 C39 119.7(4) . . ?
C35 C34 C33 119.9(5) . . ?
C35 C34 C39 120.4(4) . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C31 C30 H30 119.9 . . ?
C29 C30 C31 120.3(5) . . ?
C29 C30 H30 119.9 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.1(4) . . ?
C29 C28 H28 119.4 . . ?
C4 C5 C9 121.1(4) . . ?
C6 C5 C4 118.5(4) . . ?
C6 C5 C9 120.3(5) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C43 C44 H44 119.0 . . ?
C45 C44 C43 122.0(5) . . ?
C45 C44 H44 119.0 . . ?
N3 B3 C32 106.4(4) . . ?
N3 B3 C33 124.9(4) . . ?
C33 B3 C32 128.3(4) . . ?
C37 C36 C35 117.9(5) . . ?
C37 C36 C40 120.6(6) . . ?
C35 C36 C40 121.5(5) . . ?
C42 C62 C46 119.0(5) . . ?
C42 C62 C47 122.3(4) . . ?
C46 C62 C47 118.6(5) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C62 C46 H46 118.8 . . ?
C45 C46 C62 122.4(5) . . ?
C45 C46 H46 118.8 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 B1 C1 106.7(3) . . ?
N1 B1 C2 123.1(4) . . ?
C2 B1 C1 130.0(4) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 C34 121.9(5) . . ?
C36 C35 H35 119.0 . . ?
N4 B4 C32 106.0(3) . . ?
N4 B4 C42 126.2(4) . . ?
C42 B4 C32 127.8(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C62 C47 H47A 109.5 . . ?
C62 C47 H47B 109.5 . . ?
C62 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C45 C49 122.2(6) . . ?
C46 C45 C44 118.4(5) . . ?
C46 C45 C49 119.4(6) . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.3(5) . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 119.4(4) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C32 Se4B Se3B 105.14(18) . . ?
C1 Se3B Se4B 105.4(2) . . ?
C1 Se7A Se1 103.55(11) . . ?
C1 Se2B Se1 99.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se1 C32 B3 N3 -138.1(3) . . . . ?
Se1 C32 B3 C33 34.7(5) . . . . ?
Se1 C32 B4 N4 136.7(3) . . . . ?
Se1 C32 B4 C42 -43.1(5) . . . . ?
Se5A C1 B2 N2 103.7(3) . . . . ?
Se5A C1 B2 C11 -83.7(4) . . . . ?
Se5A C1 B1 N1 -115.6(3) . . . . ?
Se5A C1 B1 C2 59.9(4) . . . . ?
Se3A C32 B3 N3 91.8(3) . . . . ?
Se3A C32 B3 C33 -95.5(4) . . . . ?
Se3A C32 B4 N4 -101.1(3) . . . . ?
Se3A C32 B4 C42 79.2(4) . . . . ?
N2 N1 C20 C25 41.7(6) . . . . ?
N2 N1 C20 C21 -141.3(4) . . . . ?
N2 N1 B1 C1 -0.2(4) . . . . ?
N2 N1 B1 C2 -176.1(3) . . . . ?
N2 C26 C31 C30 -175.6(4) . . . . ?
N2 C26 C27 C28 177.4(4) . . . . ?
N1 N2 C26 C31 -145.6(4) . . . . ?
N1 N2 C26 C27 37.9(5) . . . . ?
N1 N2 B2 C1 2.8(4) . . . . ?
N1 N2 B2 C11 -170.5(3) . . . . ?
N1 C20 C25 C24 175.0(4) . . . . ?
N1 C20 C21 C22 -175.1(4) . . . . ?
N4 N3 C50 C51 -144.8(4) . . . . ?
N4 N3 C50 C55 36.7(5) . . . . ?
N4 N3 B3 C32 6.4(4) . . . . ?
N4 N3 B3 C33 -166.7(4) . . . . ?
N4 C56 C61 C60 -175.9(4) . . . . ?
N4 C56 C57 C58 177.0(4) . . . . ?
N3 N4 C56 C61 -146.5(4) . . . . ?
N3 N4 C56 C57 36.5(5) . . . . ?
N3 N4 B4 C32 -3.2(4) . . . . ?
N3 N4 B4 C42 176.6(4) . . . . ?
N3 C50 C55 C54 177.8(4) . . . . ?
C11 C16 C15 C14 1.4(6) . . . . ?
C11 C12 C13 C14 -0.7(6) . . . . ?
C16 C11 C12 C17 -172.7(4) . . . . ?
C16 C11 C12 C13 3.4(6) . . . . ?
C16 C11 B2 N2 79.7(5) . . . . ?
C16 C11 B2 C1 -91.9(5) . . . . ?
C16 C15 C14 C13 1.4(6) . . . . ?
C16 C15 C14 C18 -178.7(4) . . . . ?
C56 N4 N3 C50 41.4(5) . . . . ?
C56 N4 N3 B3 -162.2(3) . . . . ?
C56 N4 B4 C32 154.5(4) . . . . ?
C56 N4 B4 C42 -25.8(7) . . . . ?
C56 C61 C60 C59 -1.1(7) . . . . ?
C56 C57 C58 C59 -1.2(7) . . . . ?
C33 C38 C37 C36 -1.0(6) . . . . ?
C33 C34 C35 C36 0.0(7) . . . . ?
C26 N2 N1 C20 43.3(5) . . . . ?
C26 N2 N1 B1 -162.2(3) . . . . ?
C26 N2 B2 C1 160.5(4) . . . . ?
C26 N2 B2 C11 -12.8(6) . . . . ?
C26 C31 C30 C29 -2.1(8) . . . . ?
C26 C27 C28 C29 -1.7(7) . . . . ?
C51 C50 C55 C54 -0.7(7) . . . . ?
C51 C52 C53 C54 -0.8(7) . . . . ?
C3 C4 C5 C6 0.6(7) . . . . ?
C3 C4 C5 C9 -176.3(4) . . . . ?
C3 C2 B1 N1 -101.7(5) . . . . ?
C3 C2 B1 C1 83.5(5) . . . . ?
C61 C56 C57 C58 0.0(6) . . . . ?
C61 C60 C59 C58 -0.2(7) . . . . ?
C42 C43 C44 C45 -2.2(7) . . . . ?
C42 C62 C46 C45 0.6(7) . . . . ?
C38 C33 C34 C39 -179.9(4) . . . . ?
C38 C33 C34 C35 -0.8(6) . . . . ?
C38 C33 B3 N3 -103.0(5) . . . . ?
C38 C33 B3 C32 85.5(5) . . . . ?
C38 C37 C36 C35 0.2(7) . . . . ?
C38 C37 C36 C40 -178.4(5) . . . . ?
C43 C42 C62 C46 -3.5(7) . . . . ?
C43 C42 C62 C47 173.1(5) . . . . ?
C43 C42 B4 N4 -105.2(5) . . . . ?
C43 C42 B4 C32 74.6(6) . . . . ?
C43 C44 C45 C46 -0.8(7) . . . . ?
C43 C44 C45 C49 -178.5(5) . . . . ?
C7 C2 B1 N1 79.4(5) . . . . ?
C7 C2 B1 C1 -95.5(5) . . . . ?
C7 C6 C5 C4 1.2(7) . . . . ?
C7 C6 C5 C9 178.2(5) . . . . ?
C50 N3 B3 C32 159.8(3) . . . . ?
C50 N3 B3 C33 -13.2(6) . . . . ?
C50 C51 C52 C53 -0.2(7) . . . . ?
C50 C55 C54 C53 -0.3(7) . . . . ?
C57 C56 C61 C60 1.2(6) . . . . ?
C57 C58 C59 C60 1.3(7) . . . . ?
C4 C3 C2 C7 3.3(6) . . . . ?
C4 C3 C2 B1 -175.7(4) . . . . ?
C52 C51 C50 N3 -177.5(4) . . . . ?
C52 C51 C50 C55 1.0(7) . . . . ?
C52 C53 C54 C55 1.1(7) . . . . ?
C2 C3 C4 C5 -2.9(6) . . . . ?
C2 C7 C6 C5 -0.7(7) . . . . ?
C20 N1 B1 C1 151.3(3) . . . . ?
C20 N1 B1 C2 -24.6(6) . . . . ?
C20 C25 C24 C23 0.8(8) . . . . ?
C20 C21 C22 C23 -0.5(8) . . . . ?
C12 C11 C16 C15 -3.8(6) . . . . ?
C12 C11 C16 C19 174.4(4) . . . . ?
C12 C11 B2 N2 -104.1(5) . . . . ?
C12 C11 B2 C1 84.3(5) . . . . ?
C15 C14 C13 C12 -1.7(6) . . . . ?
C37 C36 C35 C34 0.3(7) . . . . ?
C17 C12 C13 C14 175.5(4) . . . . ?
C48 C43 C44 C45 174.6(4) . . . . ?
B2 N2 N1 C20 -156.2(3) . . . . ?
B2 N2 N1 B1 -1.7(4) . . . . ?
B2 N2 C26 C31 57.5(6) . . . . ?
B2 N2 C26 C27 -119.0(5) . . . . ?
B2 C1 B1 N1 1.8(4) . . . . ?
B2 C1 B1 C2 177.3(4) . . . . ?
B2 C11 C16 C15 172.5(4) . . . . ?
B2 C11 C16 C19 -9.2(6) . . . . ?
B2 C11 C12 C17 11.2(6) . . . . ?
B2 C11 C12 C13 -172.7(4) . . . . ?
C25 C20 C21 C22 1.8(7) . . . . ?
C31 C26 C27 C28 1.0(7) . . . . ?
C27 C26 C31 C30 0.9(7) . . . . ?
C21 C20 C25 C24 -2.0(8) . . . . ?
C21 C22 C23 C24 -0.6(9) . . . . ?
C8 C3 C4 C5 174.0(4) . . . . ?
C8 C3 C2 C7 -173.5(4) . . . . ?
C8 C3 C2 B1 7.5(6) . . . . ?
C6 C7 C2 C3 -1.5(6) . . . . ?
C6 C7 C2 B1 177.5(4) . . . . ?
C34 C33 C38 C37 1.2(6) . . . . ?
C34 C33 C38 C41 179.5(4) . . . . ?
C34 C33 B3 N3 81.2(5) . . . . ?
C34 C33 B3 C32 -90.3(5) . . . . ?
C41 C38 C37 C36 -179.3(4) . . . . ?
C30 C29 C28 C27 0.6(8) . . . . ?
C28 C29 C30 C31 1.3(8) . . . . ?
C19 C16 C15 C14 -176.9(4) . . . . ?
B3 N3 C50 C51 62.9(6) . . . . ?
B3 N3 C50 C55 -115.6(5) . . . . ?
B3 C32 B4 N4 6.6(4) . . . . ?
B3 C32 B4 C42 -173.2(4) . . . . ?
B3 C33 C38 C37 -174.6(4) . . . . ?
B3 C33 C38 C41 3.7(6) . . . . ?
B3 C33 C34 C39 -3.9(6) . . . . ?
B3 C33 C34 C35 175.3(4) . . . . ?
C62 C42 C43 C48 -172.4(4) . . . . ?
C62 C42 C43 C44 4.3(6) . . . . ?
C62 C42 B4 N4 78.2(6) . . . . ?
C62 C42 B4 C32 -102.0(5) . . . . ?
C62 C46 C45 C44 1.6(8) . . . . ?
C62 C46 C45 C49 179.3(5) . . . . ?
C39 C34 C35 C36 179.2(4) . . . . ?
C10 C7 C2 C3 176.5(4) . . . . ?
C10 C7 C2 B1 -4.5(7) . . . . ?
C10 C7 C6 C5 -178.8(5) . . . . ?
B1 N1 C20 C25 -108.5(5) . . . . ?
B1 N1 C20 C21 68.5(6) . . . . ?
B1 C1 B2 N2 -2.7(4) . . . . ?
B1 C1 B2 C11 169.9(4) . . . . ?
B4 N4 N3 C50 -158.5(3) . . . . ?
B4 N4 N3 B3 -2.1(4) . . . . ?
B4 N4 C56 C61 56.9(6) . . . . ?
B4 N4 C56 C57 -120.1(5) . . . . ?
B4 C32 B3 N3 -7.8(4) . . . . ?
B4 C32 B3 C33 164.9(4) . . . . ?
B4 C42 C43 C48 10.8(6) . . . . ?
B4 C42 C43 C44 -172.5(4) . . . . ?
B4 C42 C62 C46 173.1(4) . . . . ?
B4 C42 C62 C47 -10.3(7) . . . . ?
C22 C23 C24 C25 0.5(9) . . . . ?
C18 C14 C13 C12 178.4(4) . . . . ?
C47 C62 C46 C45 -176.2(5) . . . . ?
C40 C36 C35 C34 178.8(5) . . . . ?
Se4B C32 B3 N3 121.4(3) . . . . ?
Se4B C32 B3 C33 -65.9(4) . . . . ?
Se4B C32 B4 N4 -104.5(4) . . . . ?
Se4B C32 B4 C42 75.8(5) . . . . ?
Se3B C1 B2 N2 136.2(3) . . . . ?
Se3B C1 B2 C11 -51.2(5) . . . . ?
Se3B C1 B1 N1 -124.3(3) . . . . ?
Se3B C1 B1 C2 51.2(6) . . . . ?
Se7A C1 B2 N2 -121.4(3) . . . . ?
Se7A C1 B2 C11 51.2(5) . . . . ?
Se7A C1 B1 N1 124.7(3) . . . . ?
Se7A C1 B1 C2 -59.8(5) . . . . ?
Se2B C1 B2 N2 -114.4(3) . . . . ?
Se2B C1 B2 C11 58.3(5) . . . . ?
Se2B C1 B1 N1 107.2(3) . . . . ?
Se2B C1 B1 C2 -77.3(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.104 0.225 0.249 28.7 0.0 ?
2 -0.104 0.275 0.749 28.7 0.0 ?
3 0.104 0.725 0.251 28.7 0.0 ?
4 0.104 0.775 0.751 28.7 0.0 ?
5 0.396 0.225 0.251 28.7 0.0 ?
6 0.396 0.275 0.751 28.7 0.0 ?
7 0.604 0.725 0.249 28.7 0.0 ?
8 0.604 0.775 0.749 28.7 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.178
_oxdiff_exptl_absorpt_empirical_full_min 0.824
