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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_is_ah037
_database_code_depnum_ccdc_archive 'CCDC 1812918'
_audit_update_record             
;
2017-12-21 deposited with the CCDC.
2018-02-28 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H60 As2 N2'
_chemical_formula_sum            'C62 H60 As2 N2'
_chemical_formula_weight         982.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15

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

_cell_length_a                   18.1246(3)
_cell_length_b                   11.4075(2)
_cell_length_c                   23.8632(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.1460(10)
_cell_angle_gamma                90.00
_cell_volume                     4871.14(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8152
_cell_measurement_theta_min      4.435
_cell_measurement_theta_max      62.569

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2048
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7367
_exptl_absorpt_correction_T_max  0.8486
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius Apex X8-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            44970
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         32.50
_reflns_number_total             8809
_reflns_number_gt                6399
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine.
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0437P)²+2.2152P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8809
_refine_ls_number_parameters     323
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0808
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.469807(9) 0.196199(15) 0.193360(7) 0.01655(5) Uani 1 1 d . . .
N1 N 0.56079(7) 0.14938(12) 0.23726(5) 0.0165(3) Uani 1 1 d . . .
C1 C 0.63305(8) 0.14119(13) 0.22342(7) 0.0155(3) Uani 1 1 d . . .
C2 C 0.69339(9) 0.10689(14) 0.26538(7) 0.0192(3) Uani 1 1 d . . .
C3 C 0.76486(9) 0.09526(16) 0.25142(8) 0.0245(3) Uani 1 1 d . . .
H3 H 0.8050 0.0739 0.2803 0.029 Uiso 1 1 calc R . .
C4 C 0.77925(10) 0.11375(17) 0.19704(8) 0.0275(4) Uani 1 1 d . . .
H4 H 0.8284 0.1057 0.1884 0.033 Uiso 1 1 calc R . .
C5 C 0.72039(10) 0.14429(16) 0.15560(8) 0.0243(3) Uani 1 1 d . . .
H5 H 0.7294 0.1562 0.1179 0.029 Uiso 1 1 calc R . .
C6 C 0.64781(9) 0.15822(14) 0.16752(7) 0.0180(3) Uani 1 1 d . . .
C7 C 0.68544(9) 0.07324(15) 0.32466(7) 0.0214(3) Uani 1 1 d . . .
C8 C 0.65345(10) -0.03517(17) 0.33458(8) 0.0269(4) Uani 1 1 d . . .
C9 C 0.65470(11) -0.0719(2) 0.39017(9) 0.0363(5) Uani 1 1 d . . .
H9 H 0.6333 -0.1456 0.3969 0.044 Uiso 1 1 calc R . .
C10 C 0.68612(11) -0.0048(2) 0.43601(9) 0.0411(6) Uani 1 1 d . . .
C11 C 0.71601(11) 0.1028(2) 0.42550(8) 0.0375(5) Uani 1 1 d . . .
H11 H 0.7365 0.1506 0.4567 0.045 Uiso 1 1 calc R . .
C12 C 0.71704(10) 0.14354(18) 0.37049(8) 0.0284(4) Uani 1 1 d . . .
C13 C 0.61982(13) -0.11264(17) 0.28621(9) 0.0381(5) Uani 1 1 d . . .
H13A H 0.5781 -0.0718 0.2632 0.057 Uiso 1 1 calc R . .
H13B H 0.6017 -0.1852 0.3013 0.057 Uiso 1 1 calc R . .
H13C H 0.6578 -0.1315 0.2626 0.057 Uiso 1 1 calc R . .
C14 C 0.68922(15) -0.0508(3) 0.49610(10) 0.0646(9) Uani 1 1 d . . .
H14A H 0.6430 -0.0932 0.4990 0.097 Uiso 1 1 calc R . .
H14B H 0.6947 0.0151 0.5228 0.097 Uiso 1 1 calc R . .
H14C H 0.7319 -0.1038 0.5053 0.097 Uiso 1 1 calc R . .
C15 C 0.75372(13) 0.2594(2) 0.36101(10) 0.0415(5) Uani 1 1 d . . .
H15A H 0.8053 0.2457 0.3552 0.062 Uiso 1 1 calc R . .
H15B H 0.7536 0.3098 0.3943 0.062 Uiso 1 1 calc R . .
H15C H 0.7260 0.2979 0.3274 0.062 Uiso 1 1 calc R . .
C16 C 0.58844(9) 0.18960(14) 0.11925(7) 0.0174(3) Uani 1 1 d . . .
C17 C 0.58315(9) 0.30535(15) 0.09907(7) 0.0207(3) Uani 1 1 d . . .
C18 C 0.52694(10) 0.33332(16) 0.05420(8) 0.0246(4) Uani 1 1 d . . .
H18 H 0.5225 0.4119 0.0409 0.030 Uiso 1 1 calc R . .
C19 C 0.47706(10) 0.24933(18) 0.02836(7) 0.0261(4) Uani 1 1 d . . .
C20 C 0.48681(10) 0.13401(16) 0.04657(7) 0.0241(3) Uani 1 1 d . . .
H20 H 0.4551 0.0750 0.0277 0.029 Uiso 1 1 calc R . .
C21 C 0.54148(9) 0.10249(15) 0.09152(7) 0.0204(3) Uani 1 1 d . . .
C22 C 0.63612(10) 0.39865(16) 0.12569(9) 0.0300(4) Uani 1 1 d . . .
H22A H 0.6856 0.3855 0.1153 0.045 Uiso 1 1 calc R . .
H22B H 0.6397 0.3953 0.1671 0.045 Uiso 1 1 calc R . .
H22C H 0.6176 0.4759 0.1121 0.045 Uiso 1 1 calc R . .
C23 C 0.41255(12) 0.2844(2) -0.01611(9) 0.0391(5) Uani 1 1 d . . .
H23A H 0.4271 0.3515 -0.0376 0.059 Uiso 1 1 calc R . .
H23B H 0.3698 0.3061 0.0022 0.059 Uiso 1 1 calc R . .
H23C H 0.3987 0.2185 -0.0420 0.059 Uiso 1 1 calc R . .
C24 C 0.54829(11) -0.02295(15) 0.11144(8) 0.0286(4) Uani 1 1 d . . .
H24A H 0.5343 -0.0286 0.1494 0.043 Uiso 1 1 calc R . .
H24B H 0.6000 -0.0494 0.1129 0.043 Uiso 1 1 calc R . .
H24C H 0.5150 -0.0725 0.0850 0.043 Uiso 1 1 calc R . .
C25 C 0.48600(10) 0.36391(14) 0.22223(7) 0.0219(3) Uani 1 1 d . . .
C26A C 0.4600(11) 0.4544(19) 0.1780(10) 0.0246(11) Uani 0.322(14) 1 d PD A 1
C27A C 0.4040(10) 0.4321(14) 0.1324(8) 0.0316(12) Uani 0.322(14) 1 d PD A 1
H27A H 0.3780 0.3596 0.1300 0.038 Uiso 0.322(14) 1 calc PR A 1
C28A C 0.3861(8) 0.5162(14) 0.0899(7) 0.0431(16) Uani 0.322(14) 1 d PD A 1
H28A H 0.3471 0.5016 0.0591 0.052 Uiso 0.322(14) 1 calc PR A 1
C29A C 0.4247(9) 0.6197(13) 0.0926(6) 0.0486(18) Uani 0.322(14) 1 d PD A 1
H29A H 0.4125 0.6762 0.0634 0.058 Uiso 0.322(14) 1 calc PR A 1
C30A C 0.4804(9) 0.6425(13) 0.1365(7) 0.0448(15) Uani 0.322(14) 1 d PD A 1
H30A H 0.5061 0.7153 0.1380 0.054 Uiso 0.322(14) 1 calc PR A 1
C31A C 0.5001(10) 0.5600(16) 0.1795(8) 0.0349(12) Uani 0.322(14) 1 d PD A 1
H31A H 0.5401 0.5751 0.2095 0.042 Uiso 0.322(14) 1 calc PR A 1
C26B C 0.4747(5) 0.4627(8) 0.1823(4) 0.0246(11) Uani 0.678(14) 1 d PD A 2
C27B C 0.4196(4) 0.4553(7) 0.1347(3) 0.0316(12) Uani 0.678(14) 1 d PD A 2
H27B H 0.3890 0.3873 0.1294 0.038 Uiso 0.678(14) 1 calc PR A 2
C28B C 0.4080(4) 0.5448(7) 0.0944(3) 0.0431(16) Uani 0.678(14) 1 d PD A 2
H28B H 0.3699 0.5377 0.0622 0.052 Uiso 0.678(14) 1 calc PR A 2
C29B C 0.4523(5) 0.6438(6) 0.1017(3) 0.0486(18) Uani 0.678(14) 1 d PD A 2
H29B H 0.4454 0.7046 0.0741 0.058 Uiso 0.678(14) 1 calc PR A 2
C30B C 0.5067(5) 0.6544(5) 0.1489(3) 0.0448(15) Uani 0.678(14) 1 d PD A 2
H30B H 0.5364 0.7233 0.1541 0.054 Uiso 0.678(14) 1 calc PR A 2
C31B C 0.5183(4) 0.5656(7) 0.1889(4) 0.0349(12) Uani 0.678(14) 1 d PD A 2
H31B H 0.5561 0.5741 0.2211 0.042 Uiso 0.678(14) 1 calc PR A 2


#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
As1 N1 1.8849(13) . ?
As1 N1 1.9042(13) 2_655 ?
As1 C25 2.0388(17) . ?
As1 As1 2.7504(3) 2_655 ?
N1 C1 1.404(2) . ?
N1 As1 1.9042(13) 2_655 ?
C1 C6 1.415(2) . ?
C1 C2 1.415(2) . ?
C2 C3 1.394(2) . ?
C2 C7 1.495(2) . ?
C3 C4 1.380(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(2) . ?
C5 H5 0.9500 . ?
C6 C16 1.490(2) . ?
C7 C8 1.402(3) . ?
C7 C12 1.403(3) . ?
C8 C9 1.388(3) . ?
C8 C13 1.504(3) . ?
C9 C10 1.381(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(3) . ?
C10 C14 1.519(3) . ?
C11 C12 1.396(3) . ?
C11 H11 0.9500 . ?
C12 C15 1.513(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.404(2) . ?
C16 C21 1.404(2) . ?
C17 C18 1.392(2) . ?
C17 C22 1.505(2) . ?
C18 C19 1.392(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(3) . ?
C19 C23 1.503(3) . ?
C20 C21 1.387(2) . ?
C20 H20 0.9500 . ?
C21 C24 1.507(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C25 1.342(4) 2_655 ?
C25 C26B 1.469(8) . ?
C25 C26A 1.497(18) . ?
C26A C27A 1.389(13) . ?
C26A C31A 1.404(13) . ?
C27A C28A 1.395(13) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.368(12) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.359(13) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.397(13) . ?
C30A H30A 0.9500 . ?
C31A H31A 0.9500 . ?
C26B C27B 1.392(6) . ?
C26B C31B 1.409(6) . ?
C27B C28B 1.396(6) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.381(6) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.380(7) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.384(6) . ?
C30B H30B 0.9500 . ?
C31B H31B 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
N1 As1 N1 77.71(6) . 2_655 ?
N1 As1 C25 90.68(6) . . ?
N1 As1 C25 90.89(6) 2_655 . ?
N1 As1 As1 43.73(4) . 2_655 ?
N1 As1 As1 43.18(4) 2_655 2_655 ?
C25 As1 As1 69.78(5) . 2_655 ?
C1 N1 As1 130.89(11) . . ?
C1 N1 As1 129.40(11) . 2_655 ?
As1 N1 As1 93.08(6) . 2_655 ?
N1 C1 C6 122.41(14) . . ?
N1 C1 C2 119.79(14) . . ?
C6 C1 C2 117.66(14) . . ?
C3 C2 C1 120.01(15) . . ?
C3 C2 C7 115.77(14) . . ?
C1 C2 C7 124.09(14) . . ?
C4 C3 C2 122.12(16) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C5 C4 C3 118.21(16) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C5 C6 121.90(16) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 120.07(15) . . ?
C5 C6 C16 117.22(14) . . ?
C1 C6 C16 122.71(14) . . ?
C8 C7 C12 120.09(17) . . ?
C8 C7 C2 119.40(16) . . ?
C12 C7 C2 120.14(16) . . ?
C9 C8 C7 118.91(19) . . ?
C9 C8 C13 119.95(18) . . ?
C7 C8 C13 121.13(16) . . ?
C10 C9 C8 122.1(2) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C11 C10 C9 118.22(18) . . ?
C11 C10 C14 121.4(2) . . ?
C9 C10 C14 120.3(2) . . ?
C10 C11 C12 122.1(2) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C7 118.54(19) . . ?
C11 C12 C15 120.25(19) . . ?
C7 C12 C15 121.19(17) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 120.06(15) . . ?
C17 C16 C6 119.53(14) . . ?
C21 C16 C6 120.25(14) . . ?
C18 C17 C16 118.76(15) . . ?
C18 C17 C22 120.14(16) . . ?
C16 C17 C22 121.09(15) . . ?
C19 C18 C17 121.80(17) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C20 C19 C18 118.18(16) . . ?
C20 C19 C23 121.30(17) . . ?
C18 C19 C23 120.45(18) . . ?
C21 C20 C19 121.84(16) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C16 119.08(16) . . ?
C20 C21 C24 120.19(16) . . ?
C16 C21 C24 120.69(15) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C25 C26B 129.2(4) 2_655 . ?
C25 C25 C26A 136.3(9) 2_655 . ?
C26B C25 C26A 11.0(8) . . ?
C25 C25 As1 110.20(5) 2_655 . ?
C26B C25 As1 120.2(4) . . ?
C26A C25 As1 113.4(9) . . ?
C27A C26A C31A 119.2(13) . . ?
C27A C26A C25 122.4(13) . . ?
C31A C26A C25 118.0(12) . . ?
C26A C27A C28A 120.0(12) . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C29A C28A C27A 120.0(12) . . ?
C29A C28A H28A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C30A C29A C28A 120.9(12) . . ?
C30A C29A H29A 119.6 . . ?
C28A C29A H29A 119.6 . . ?
C29A C30A C31A 120.6(11) . . ?
C29A C30A H30A 119.7 . . ?
C31A C30A H30A 119.7 . . ?
C30A C31A C26A 119.3(12) . . ?
C30A C31A H31A 120.4 . . ?
C26A C31A H31A 120.4 . . ?
C27B C26B C31B 117.3(6) . . ?
C27B C26B C25 119.4(5) . . ?
C31B C26B C25 123.3(5) . . ?
C26B C27B C28B 121.9(5) . . ?
C26B C27B H27B 119.0 . . ?
C28B C27B H27B 119.0 . . ?
C29B C28B C27B 119.4(5) . . ?
C29B C28B H28B 120.3 . . ?
C27B C28B H28B 120.3 . . ?
C30B C29B C28B 120.0(5) . . ?
C30B C29B H29B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C29B C30B C31B 120.7(4) . . ?
C29B C30B H30B 119.7 . . ?
C31B C30B H30B 119.7 . . ?
C30B C31B C26B 120.8(5) . . ?
C30B C31B H31B 119.6 . . ?
C26B C31B H31B 119.6 . . ?

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 As1 N1 C1 175.85(12) 2_655 . . . ?
C25 As1 N1 C1 -93.39(15) . . . . ?
As1 As1 N1 C1 -152.57(17) 2_655 . . . ?
N1 As1 N1 As1 -31.58(8) 2_655 . . 2_655 ?
C25 As1 N1 As1 59.18(6) . . . 2_655 ?
As1 N1 C1 C6 -6.7(2) . . . . ?
As1 N1 C1 C6 -150.15(13) 2_655 . . . ?
As1 N1 C1 C2 177.79(12) . . . . ?
As1 N1 C1 C2 34.3(2) 2_655 . . . ?
N1 C1 C2 C3 178.10(15) . . . . ?
C6 C1 C2 C3 2.4(2) . . . . ?
N1 C1 C2 C7 2.5(2) . . . . ?
C6 C1 C2 C7 -173.26(15) . . . . ?
C1 C2 C3 C4 -1.4(3) . . . . ?
C7 C2 C3 C4 174.54(17) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
C4 C5 C6 C1 0.1(3) . . . . ?
C4 C5 C6 C16 -179.11(17) . . . . ?
N1 C1 C6 C5 -177.36(15) . . . . ?
C2 C1 C6 C5 -1.7(2) . . . . ?
N1 C1 C6 C16 1.8(2) . . . . ?
C2 C1 C6 C16 177.46(14) . . . . ?
C3 C2 C7 C8 -102.36(19) . . . . ?
C1 C2 C7 C8 73.4(2) . . . . ?
C3 C2 C7 C12 70.7(2) . . . . ?
C1 C2 C7 C12 -113.51(19) . . . . ?
C12 C7 C8 C9 -1.0(3) . . . . ?
C2 C7 C8 C9 172.11(16) . . . . ?
C12 C7 C8 C13 -179.45(17) . . . . ?
C2 C7 C8 C13 -6.4(2) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C13 C8 C9 C10 178.84(19) . . . . ?
C8 C9 C10 C11 1.0(3) . . . . ?
C8 C9 C10 C14 -177.38(19) . . . . ?
C9 C10 C11 C12 -1.7(3) . . . . ?
C14 C10 C11 C12 176.6(2) . . . . ?
C10 C11 C12 C7 1.1(3) . . . . ?
C10 C11 C12 C15 -177.03(19) . . . . ?
C8 C7 C12 C11 0.3(3) . . . . ?
C2 C7 C12 C11 -172.75(16) . . . . ?
C8 C7 C12 C15 178.39(18) . . . . ?
C2 C7 C12 C15 5.4(3) . . . . ?
C5 C6 C16 C17 -77.1(2) . . . . ?
C1 C6 C16 C17 103.71(18) . . . . ?
C5 C6 C16 C21 98.44(19) . . . . ?
C1 C6 C16 C21 -80.8(2) . . . . ?
C21 C16 C17 C18 5.0(2) . . . . ?
C6 C16 C17 C18 -179.51(15) . . . . ?
C21 C16 C17 C22 -176.01(16) . . . . ?
C6 C16 C17 C22 -0.5(2) . . . . ?
C16 C17 C18 C19 -1.2(3) . . . . ?
C22 C17 C18 C19 179.77(17) . . . . ?
C17 C18 C19 C20 -3.2(3) . . . . ?
C17 C18 C19 C23 174.06(18) . . . . ?
C18 C19 C20 C21 3.9(3) . . . . ?
C23 C19 C20 C21 -173.30(18) . . . . ?
C19 C20 C21 C16 -0.2(3) . . . . ?
C19 C20 C21 C24 177.62(16) . . . . ?
C17 C16 C21 C20 -4.3(2) . . . . ?
C6 C16 C21 C20 -179.77(15) . . . . ?
C17 C16 C21 C24 177.87(15) . . . . ?
C6 C16 C21 C24 2.4(2) . . . . ?
N1 As1 C25 C25 -40.53(17) . . . 2_655 ?
N1 As1 C25 C25 37.20(17) 2_655 . . 2_655 ?
As1 As1 C25 C25 -1.28(15) 2_655 . . 2_655 ?
N1 As1 C25 C26B 133.2(5) . . . . ?
N1 As1 C25 C26B -149.1(5) 2_655 . . . ?
As1 As1 C25 C26B 172.4(5) 2_655 . . . ?
N1 As1 C25 C26A 142.9(10) . . . . ?
N1 As1 C25 C26A -139.4(10) 2_655 . . . ?
As1 As1 C25 C26A -177.9(10) 2_655 . . . ?
C25 C25 C26A C27A -149.4(17) 2_655 . . . ?
C26B C25 C26A C27A 157(10) . . . . ?
As1 C25 C26A C27A 26(3) . . . . ?
C25 C25 C26A C31A 38(3) 2_655 . . . ?
C26B C25 C26A C31A -16(7) . . . . ?
As1 C25 C26A C31A -146.2(19) . . . . ?
C31A C26A C27A C28A -3(4) . . . . ?
C25 C26A C27A C28A -174.8(19) . . . . ?
C26A C27A C28A C29A 1(3) . . . . ?
C27A C28A C29A C30A -1(3) . . . . ?
C28A C29A C30A C31A 1(3) . . . . ?
C29A C30A C31A C26A -2(3) . . . . ?
C27A C26A C31A C30A 3(4) . . . . ?
C25 C26A C31A C30A 175.5(19) . . . . ?
C25 C25 C26B C27B -154.0(7) 2_655 . . . ?
C26A C25 C26B C27B -20(8) . . . . ?
As1 C25 C26B C27B 33.6(11) . . . . ?
C25 C25 C26B C31B 27.6(14) 2_655 . . . ?
C26A C25 C26B C31B 161(9) . . . . ?
As1 C25 C26B C31B -144.8(9) . . . . ?
C31B C26B C27B C28B 0.7(16) . . . . ?
C25 C26B C27B C28B -177.9(8) . . . . ?
C26B C27B C28B C29B 0.1(13) . . . . ?
C27B C28B C29B C30B -1.1(10) . . . . ?
C28B C29B C30B C31B 1.1(11) . . . . ?
C29B C30B C31B C26B -0.3(14) . . . . ?
C27B C26B C31B C30B -0.6(16) . . . . ?
C25 C26B C31B C30B 177.9(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        32.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.078
####################################################################### 
# 
# 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_ah041a
_database_code_depnum_ccdc_archive 'CCDC 1812919'
_audit_update_record             
;
2017-12-21 deposited with the CCDC.
2018-02-28 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H60 N2 Sb2, C6 H6'
_chemical_formula_sum            'C68 H66 N2 Sb2'
_chemical_formula_weight         1154.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0121(9)
_cell_length_b                   12.3543(9)
_cell_length_c                   19.4785(14)
_cell_angle_alpha                98.965(4)
_cell_angle_beta                 101.551(4)
_cell_angle_gamma                90.870(4)
_cell_volume                     2794.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9892
_cell_measurement_theta_min      4.445
_cell_measurement_theta_max      60.480

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1180
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8800
_exptl_absorpt_correction_T_max  0.9146
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            84759
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         31.00
_reflns_number_total             17736
_reflns_number_gt                12399
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine.
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0214P)²+1.1246P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17736
_refine_ls_number_parameters     656
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0721
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.634670(14) 0.084089(13) 0.298099(8) 0.01888(5) Uani 1 1 d . . .
Sb2 Sb 0.471542(14) 0.268544(12) 0.263954(8) 0.01909(5) Uani 1 1 d . . .
N1 N 0.62296(18) 0.25190(16) 0.33371(10) 0.0213(4) Uani 1 1 d . . .
N2 N 0.46138(18) 0.10529(16) 0.27872(10) 0.0217(4) Uani 1 1 d . . .
C1 C 0.6952(2) 0.33096(19) 0.38070(12) 0.0203(5) Uani 1 1 d . . .
C2 C 0.7863(2) 0.3008(2) 0.43154(12) 0.0223(5) Uani 1 1 d . . .
C3 C 0.8557(2) 0.3806(2) 0.48040(14) 0.0309(6) Uani 1 1 d . . .
H3 H 0.9155 0.3580 0.5143 0.037 Uiso 1 1 calc R . .
C4 C 0.8407(3) 0.4907(2) 0.48127(14) 0.0338(7) Uani 1 1 d . . .
H4 H 0.8880 0.5440 0.5156 0.041 Uiso 1 1 calc R . .
C5 C 0.7541(2) 0.5218(2) 0.43044(14) 0.0307(6) Uani 1 1 d . . .
H5 H 0.7433 0.5977 0.4297 0.037 Uiso 1 1 calc R . .
C6 C 0.6826(2) 0.4448(2) 0.38035(12) 0.0227(5) Uani 1 1 d . . .
C7 C 0.8160(2) 0.1840(2) 0.43132(12) 0.0216(5) Uani 1 1 d . . .
C8 C 0.7676(2) 0.1163(2) 0.46999(13) 0.0282(6) Uani 1 1 d . . .
C9 C 0.8018(3) 0.0094(2) 0.46916(14) 0.0331(7) Uani 1 1 d . . .
H9 H 0.7697 -0.0360 0.4960 0.040 Uiso 1 1 calc R . .
C10 C 0.8805(2) -0.0339(2) 0.43084(14) 0.0327(6) Uani 1 1 d . . .
C11 C 0.9272(2) 0.0348(2) 0.39253(15) 0.0317(6) Uani 1 1 d . . .
H11 H 0.9815 0.0070 0.3658 0.038 Uiso 1 1 calc R . .
C12 C 0.8967(2) 0.1426(2) 0.39231(13) 0.0260(6) Uani 1 1 d . . .
C13 C 0.6795(3) 0.1585(3) 0.51106(16) 0.0427(8) Uani 1 1 d . . .
H13A H 0.6563 0.1009 0.5354 0.064 Uiso 1 1 calc R . .
H13B H 0.6132 0.1793 0.4784 0.064 Uiso 1 1 calc R . .
H13C H 0.7116 0.2226 0.5462 0.064 Uiso 1 1 calc R . .
C14 C 0.9192(3) -0.1491(2) 0.43201(17) 0.0450(8) Uani 1 1 d . . .
H14A H 0.9214 -0.1841 0.3836 0.067 Uiso 1 1 calc R . .
H14B H 0.8659 -0.1910 0.4511 0.067 Uiso 1 1 calc R . .
H14C H 0.9953 -0.1470 0.4621 0.067 Uiso 1 1 calc R . .
C15 C 0.9512(3) 0.2157(2) 0.35164(16) 0.0384(7) Uani 1 1 d . . .
H15A H 0.9963 0.1715 0.3220 0.058 Uiso 1 1 calc R . .
H15B H 1.0008 0.2723 0.3851 0.058 Uiso 1 1 calc R . .
H15C H 0.8919 0.2505 0.3214 0.058 Uiso 1 1 calc R . .
C16 C 0.5971(2) 0.48479(19) 0.32471(12) 0.0235(6) Uani 1 1 d . . .
C17 C 0.4956(2) 0.52795(19) 0.33913(13) 0.0248(6) Uani 1 1 d . . .
C18 C 0.4167(3) 0.5601(2) 0.28472(13) 0.0283(6) Uani 1 1 d . . .
H18 H 0.3476 0.5886 0.2946 0.034 Uiso 1 1 calc R . .
C19 C 0.4361(3) 0.5517(2) 0.21559(13) 0.0308(6) Uani 1 1 d . . .
C20 C 0.5390(3) 0.5130(2) 0.20318(13) 0.0297(6) Uani 1 1 d . . .
H20 H 0.5539 0.5082 0.1567 0.036 Uiso 1 1 calc R . .
C21 C 0.6210(2) 0.4809(2) 0.25607(13) 0.0251(6) Uani 1 1 d . . .
C22 C 0.4697(3) 0.5342(2) 0.41225(13) 0.0318(6) Uani 1 1 d . . .
H22A H 0.3927 0.5597 0.4117 0.048 Uiso 1 1 calc R . .
H22B H 0.5248 0.5855 0.4463 0.048 Uiso 1 1 calc R . .
H22C H 0.4747 0.4613 0.4263 0.048 Uiso 1 1 calc R . .
C23 C 0.3472(3) 0.5837(3) 0.15678(15) 0.0428(8) Uani 1 1 d . . .
H23A H 0.3726 0.6520 0.1437 0.064 Uiso 1 1 calc R . .
H23B H 0.2754 0.5945 0.1730 0.064 Uiso 1 1 calc R . .
H23C H 0.3357 0.5254 0.1153 0.064 Uiso 1 1 calc R . .
C24 C 0.7338(3) 0.4430(2) 0.24170(14) 0.0351(7) Uani 1 1 d . . .
H24A H 0.7404 0.4550 0.1941 0.053 Uiso 1 1 calc R . .
H24B H 0.7390 0.3647 0.2446 0.053 Uiso 1 1 calc R . .
H24C H 0.7954 0.4847 0.2770 0.053 Uiso 1 1 calc R . .
C25 C 0.3725(2) 0.0322(2) 0.27844(12) 0.0218(5) Uani 1 1 d . . .
C26 C 0.2627(2) 0.0673(2) 0.28249(13) 0.0251(6) Uani 1 1 d . . .
C27 C 0.1764(3) -0.0070(2) 0.28575(15) 0.0350(7) Uani 1 1 d . . .
H27 H 0.1027 0.0186 0.2874 0.042 Uiso 1 1 calc R . .
C28 C 0.1952(3) -0.1169(2) 0.28668(16) 0.0380(7) Uani 1 1 d . . .
H28 H 0.1366 -0.1659 0.2916 0.046 Uiso 1 1 calc R . .
C29 C 0.3007(3) -0.1535(2) 0.28023(15) 0.0335(7) Uani 1 1 d . . .
H29 H 0.3143 -0.2291 0.2800 0.040 Uiso 1 1 calc R . .
C30 C 0.3887(2) -0.0826(2) 0.27394(12) 0.0223(5) Uani 1 1 d . . .
C31 C 0.2313(2) 0.1843(2) 0.28160(14) 0.0261(6) Uani 1 1 d . . .
C32 C 0.1811(2) 0.2174(2) 0.21759(15) 0.0332(7) Uani 1 1 d . . .
C33 C 0.1442(3) 0.3235(3) 0.21868(19) 0.0461(8) Uani 1 1 d . . .
H33 H 0.1105 0.3464 0.1752 0.055 Uiso 1 1 calc R . .
C34 C 0.1552(3) 0.3973(3) 0.2817(2) 0.0474(9) Uani 1 1 d . . .
C35 C 0.2091(3) 0.3637(2) 0.34336(18) 0.0395(8) Uani 1 1 d . . .
H35 H 0.2207 0.4143 0.3865 0.047 Uiso 1 1 calc R . .
C36 C 0.2471(2) 0.2589(2) 0.34506(15) 0.0308(6) Uani 1 1 d . . .
C37 C 0.1662(3) 0.1397(3) 0.14801(15) 0.0459(8) Uani 1 1 d . . .
H37A H 0.2348 0.0981 0.1470 0.069 Uiso 1 1 calc R . .
H37B H 0.1534 0.1817 0.1086 0.069 Uiso 1 1 calc R . .
H37C H 0.1006 0.0888 0.1432 0.069 Uiso 1 1 calc R . .
C38 C 0.1062(4) 0.5099(3) 0.2817(3) 0.0759(13) Uani 1 1 d . . .
H38A H 0.1234 0.5413 0.2416 0.114 Uiso 1 1 calc R . .
H38B H 0.1400 0.5579 0.3262 0.114 Uiso 1 1 calc R . .
H38C H 0.0235 0.5031 0.2772 0.114 Uiso 1 1 calc R . .
C39 C 0.3054(3) 0.2253(3) 0.41444(15) 0.0495(9) Uani 1 1 d . . .
H39A H 0.3129 0.2883 0.4527 0.074 Uiso 1 1 calc R . .
H39B H 0.3810 0.1999 0.4104 0.074 Uiso 1 1 calc R . .
H39C H 0.2600 0.1659 0.4251 0.074 Uiso 1 1 calc R . .
C40 C 0.4956(2) -0.13148(19) 0.25956(13) 0.0222(5) Uani 1 1 d . . .
C41 C 0.5201(2) -0.13647(19) 0.19100(13) 0.0228(5) Uani 1 1 d . . .
C42 C 0.6204(2) -0.1812(2) 0.17820(14) 0.0280(6) Uani 1 1 d . . .
H42 H 0.6384 -0.1817 0.1328 0.034 Uiso 1 1 calc R . .
C43 C 0.6954(2) -0.2252(2) 0.22902(15) 0.0311(6) Uani 1 1 d . . .
C44 C 0.6673(2) -0.2246(2) 0.29493(14) 0.0293(6) Uani 1 1 d . . .
H44 H 0.7163 -0.2573 0.3297 0.035 Uiso 1 1 calc R . .
C45 C 0.5700(2) -0.1776(2) 0.31140(13) 0.0249(6) Uani 1 1 d . . .
C46 C 0.4377(2) -0.0960(2) 0.13257(13) 0.0303(6) Uani 1 1 d . . .
H46A H 0.4340 -0.0162 0.1439 0.045 Uiso 1 1 calc R . .
H46B H 0.3621 -0.1307 0.1280 0.045 Uiso 1 1 calc R . .
H46C H 0.4634 -0.1148 0.0877 0.045 Uiso 1 1 calc R . .
C47 C 0.5475(3) -0.1731(2) 0.38531(14) 0.0338(7) Uani 1 1 d . . .
H47A H 0.6125 -0.2008 0.4155 0.051 Uiso 1 1 calc R . .
H47B H 0.4789 -0.2186 0.3832 0.051 Uiso 1 1 calc R . .
H47C H 0.5364 -0.0971 0.4051 0.051 Uiso 1 1 calc R . .
C48 C 0.8044(3) -0.2716(3) 0.21350(19) 0.0505(9) Uani 1 1 d . . .
H48A H 0.7899 -0.3142 0.1655 0.076 Uiso 1 1 calc R . .
H48B H 0.8340 -0.3194 0.2480 0.076 Uiso 1 1 calc R . .
H48C H 0.8604 -0.2115 0.2169 0.076 Uiso 1 1 calc R . .
C49 C 0.5586(2) 0.2064(2) 0.17644(12) 0.0210(5) Uani 1 1 d . . .
C50 C 0.6309(2) 0.1294(2) 0.19160(12) 0.0220(5) Uani 1 1 d . . .
C51 C 0.5328(3) 0.2568(2) 0.11134(12) 0.0271(6) Uani 1 1 d . . .
C52 C 0.6185(3) 0.2871(2) 0.07745(14) 0.0335(7) Uani 1 1 d . . .
H52 H 0.6954 0.2729 0.0956 0.040 Uiso 1 1 calc R . .
C53 C 0.5923(4) 0.3372(2) 0.01805(15) 0.0468(9) Uani 1 1 d . . .
H53 H 0.6514 0.3581 -0.0038 0.056 Uiso 1 1 calc R . .
C54 C 0.4817(4) 0.3572(2) -0.00977(15) 0.0503(10) Uani 1 1 d . . .
H54 H 0.4644 0.3909 -0.0510 0.060 Uiso 1 1 calc R . .
C55 C 0.3962(3) 0.3282(2) 0.02225(15) 0.0455(8) Uani 1 1 d . . .
H55 H 0.3194 0.3414 0.0029 0.055 Uiso 1 1 calc R . .
C56 C 0.4219(3) 0.2796(2) 0.08298(14) 0.0340(7) Uani 1 1 d . . .
H56 H 0.3624 0.2616 0.1054 0.041 Uiso 1 1 calc R . .
C57 C 0.6999(2) 0.0663(2) 0.14569(12) 0.0232(5) Uani 1 1 d . . .
C58 C 0.6570(3) 0.0303(2) 0.07321(13) 0.0289(6) Uani 1 1 d . . .
H58 H 0.5831 0.0495 0.0521 0.035 Uiso 1 1 calc R . .
C59 C 0.7214(3) -0.0331(2) 0.03176(15) 0.0384(7) Uani 1 1 d . . .
H59 H 0.6911 -0.0570 -0.0173 0.046 Uiso 1 1 calc R . .
C60 C 0.8286(3) -0.0616(2) 0.06128(16) 0.0424(8) Uani 1 1 d . . .
H60 H 0.8721 -0.1051 0.0327 0.051 Uiso 1 1 calc R . .
C61 C 0.8726(3) -0.0268(2) 0.13235(16) 0.0384(7) Uani 1 1 d . . .
H61 H 0.9470 -0.0455 0.1528 0.046 Uiso 1 1 calc R . .
C62 C 0.8083(2) 0.0357(2) 0.17431(14) 0.0302(6) Uani 1 1 d . . .
H62 H 0.8390 0.0579 0.2235 0.036 Uiso 1 1 calc R . .
C63A C -0.0231(2) 0.6458(2) 0.05477(18) 0.0733(14) Uani 0.886(3) 1 d PG A 1
H63A H -0.0746 0.5942 0.0649 0.088 Uiso 0.886(3) 1 calc PR A 1
C64A C 0.0424(3) 0.7196(3) 0.10968(13) 0.0593(12) Uani 0.886(3) 1 d PG A 1
H64A H 0.0357 0.7186 0.1573 0.071 Uiso 0.886(3) 1 calc PR A 1
C65A C 0.1176(2) 0.7950(2) 0.09483(15) 0.0565(11) Uani 0.886(3) 1 d PG A 1
H65A H 0.1624 0.8455 0.1324 0.068 Uiso 0.886(3) 1 calc PR A 1
C66A C 0.1274(3) 0.7966(2) 0.02508(17) 0.0706(15) Uani 0.886(3) 1 d PG A 1
H66A H 0.1789 0.8481 0.0149 0.085 Uiso 0.886(3) 1 calc PR A 1
C67A C 0.0620(3) 0.7227(3) -0.02982(12) 0.0750(15) Uani 0.886(3) 1 d PG A 1
H67A H 0.0686 0.7238 -0.0775 0.090 Uiso 0.886(3) 1 calc PR A 1
C68A C -0.0133(3) 0.6473(2) -0.01498(15) 0.0794(15) Uani 0.886(3) 1 d PG A 1
H68A H -0.0581 0.5968 -0.0525 0.095 Uiso 0.886(3) 1 calc PR A 1
C63B C 0.100(2) 0.6173(18) 0.0428(12) 0.0733(14) Uani 0.114(3) 1 d PG A 2
H63B H 0.0978 0.5607 0.0705 0.088 Uiso 0.114(3) 1 calc PR A 2
C64B C 0.105(2) 0.727(2) 0.0747(10) 0.0593(12) Uani 0.114(3) 1 d PG A 2
H64B H 0.1065 0.7446 0.1241 0.071 Uiso 0.114(3) 1 calc PR A 2
C65B C 0.108(2) 0.8095(15) 0.0342(14) 0.0565(11) Uani 0.114(3) 1 d PG A 2
H65B H 0.1112 0.8841 0.0560 0.068 Uiso 0.114(3) 1 calc PR A 2
C68B C 0.105(2) 0.7831(18) -0.0381(13) 0.0794(15) Uani 0.114(3) 1 d PG A 2
H68B H 0.1071 0.8398 -0.0658 0.095 Uiso 0.114(3) 1 calc PR A 2
C66B C 0.100(2) 0.674(2) -0.0700(10) 0.0706(15) Uani 0.114(3) 1 d PG A 2
H66B H 0.0984 0.6558 -0.1194 0.085 Uiso 0.114(3) 1 calc PR A 2
C67B C 0.097(2) 0.5909(15) -0.0295(12) 0.0750(15) Uani 0.114(3) 1 d PG A 2
H67B H 0.0938 0.5163 -0.0513 0.090 Uiso 0.114(3) 1 calc PR A 2


#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Sb1 N2 2.068(2) . ?
Sb1 N1 2.0974(19) . ?
Sb1 C50 2.223(2) . ?
Sb1 Sb2 3.0921(3) . ?
Sb2 N1 2.075(2) . ?
Sb2 N2 2.086(2) . ?
Sb2 C49 2.218(2) . ?
N1 C1 1.387(3) . ?
N2 C25 1.386(3) . ?
C1 C2 1.418(4) . ?
C1 C6 1.418(3) . ?
C2 C3 1.392(3) . ?
C2 C7 1.491(4) . ?
C3 C4 1.374(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C6 C16 1.487(4) . ?
C7 C8 1.400(3) . ?
C7 C12 1.402(3) . ?
C8 C9 1.388(4) . ?
C8 C13 1.503(4) . ?
C9 C10 1.383(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(4) . ?
C10 C14 1.505(4) . ?
C11 C12 1.387(4) . ?
C11 H11 0.9500 . ?
C12 C15 1.511(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.400(4) . ?
C16 C21 1.417(3) . ?
C17 C18 1.386(4) . ?
C17 C22 1.508(3) . ?
C18 C19 1.400(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(4) . ?
C19 C23 1.508(4) . ?
C20 C21 1.387(4) . ?
C20 H20 0.9500 . ?
C21 C24 1.504(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.407(4) . ?
C25 C30 1.427(3) . ?
C26 C27 1.392(4) . ?
C26 C31 1.500(4) . ?
C27 C28 1.382(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.399(4) . ?
C29 H29 0.9500 . ?
C30 C40 1.485(4) . ?
C31 C32 1.397(4) . ?
C31 C36 1.400(3) . ?
C32 C33 1.389(4) . ?
C32 C37 1.511(4) . ?
C33 C34 1.392(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.373(5) . ?
C34 C38 1.519(5) . ?
C35 C36 1.382(4) . ?
C35 H35 0.9500 . ?
C36 C39 1.515(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.406(4) . ?
C40 C41 1.417(3) . ?
C41 C42 1.385(4) . ?
C41 C46 1.505(4) . ?
C42 C43 1.383(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(4) . ?
C43 C48 1.503(4) . ?
C44 C45 1.385(4) . ?
C44 H44 0.9500 . ?
C45 C47 1.510(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.326(4) . ?
C49 C51 1.479(3) . ?
C50 C57 1.481(3) . ?
C51 C56 1.386(4) . ?
C51 C52 1.405(4) . ?
C52 C53 1.380(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.372(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.374(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.392(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C62 1.393(4) . ?
C57 C58 1.401(3) . ?
C58 C59 1.392(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.376(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.377(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.391(4) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63A C64A 1.3900 . ?
C63A C68A 1.3900 . ?
C63A H63A 0.9500 . ?
C64A C65A 1.3900 . ?
C64A H64A 0.9500 . ?
C65A C66A 1.3900 . ?
C65A H65A 0.9500 . ?
C66A C67A 1.3900 . ?
C66A H66A 0.9500 . ?
C67A C68A 1.3900 . ?
C67A H67A 0.9500 . ?
C68A H68A 0.9500 . ?
C63B C64B 1.3900 . ?
C63B C67B 1.3900 . ?
C63B H63B 0.9500 . ?
C64B C65B 1.3900 . ?
C64B H64B 0.9500 . ?
C65B C68B 1.3900 . ?
C65B H65B 0.9500 . ?
C68B C66B 1.3900 . ?
C68B H68B 0.9500 . ?
C66B C67B 1.3900 . ?
C66B H66B 0.9500 . ?
C67B H67B 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
N2 Sb1 N1 76.51(8) . . ?
N2 Sb1 C50 86.37(9) . . ?
N1 Sb1 C50 86.47(8) . . ?
N2 Sb1 Sb2 42.13(5) . . ?
N1 Sb1 Sb2 41.90(6) . . ?
C50 Sb1 Sb2 66.55(7) . . ?
N1 Sb2 N2 76.60(8) . . ?
N1 Sb2 C49 87.36(9) . . ?
N2 Sb2 C49 85.57(8) . . ?
N1 Sb2 Sb1 42.45(5) . . ?
N2 Sb2 Sb1 41.68(6) . . ?
C49 Sb2 Sb1 66.57(7) . . ?
C1 N1 Sb2 130.03(17) . . ?
C1 N1 Sb1 133.89(17) . . ?
Sb2 N1 Sb1 95.65(8) . . ?
C25 N2 Sb1 129.62(17) . . ?
C25 N2 Sb2 134.17(18) . . ?
Sb1 N2 Sb2 96.19(8) . . ?
N1 C1 C2 120.9(2) . . ?
N1 C1 C6 122.2(2) . . ?
C2 C1 C6 116.8(2) . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 C7 117.8(2) . . ?
C1 C2 C7 121.5(2) . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 117.9(2) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
C4 C5 C6 121.8(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 120.5(2) . . ?
C5 C6 C16 118.5(2) . . ?
C1 C6 C16 121.0(2) . . ?
C8 C7 C12 119.7(2) . . ?
C8 C7 C2 121.9(2) . . ?
C12 C7 C2 118.4(2) . . ?
C9 C8 C7 118.8(2) . . ?
C9 C8 C13 120.6(2) . . ?
C7 C8 C13 120.5(3) . . ?
C10 C9 C8 122.7(3) . . ?
C10 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C9 C10 C11 117.4(3) . . ?
C9 C10 C14 122.2(3) . . ?
C11 C10 C14 120.4(3) . . ?
C12 C11 C10 121.9(3) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C7 119.3(2) . . ?
C11 C12 C15 120.5(2) . . ?
C7 C12 C15 120.2(2) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.8(2) . . ?
C17 C16 C6 121.6(2) . . ?
C21 C16 C6 118.6(2) . . ?
C18 C17 C16 119.3(2) . . ?
C18 C17 C22 120.2(3) . . ?
C16 C17 C22 120.4(2) . . ?
C17 C18 C19 121.8(3) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 117.9(3) . . ?
C20 C19 C23 121.4(2) . . ?
C18 C19 C23 120.7(3) . . ?
C19 C20 C21 122.4(2) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C16 118.7(3) . . ?
C20 C21 C24 121.2(2) . . ?
C16 C21 C24 120.1(2) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C26 121.9(2) . . ?
N2 C25 C30 121.1(2) . . ?
C26 C25 C30 117.0(2) . . ?
C27 C26 C25 120.8(2) . . ?
C27 C26 C31 116.6(2) . . ?
C25 C26 C31 122.6(2) . . ?
C28 C27 C26 121.8(3) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C29 C28 C27 118.3(3) . . ?
C29 C28 H28 120.9 . . ?
C27 C28 H28 120.9 . . ?
C28 C29 C30 121.9(3) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C29 C30 C25 120.0(2) . . ?
C29 C30 C40 117.9(2) . . ?
C25 C30 C40 122.1(2) . . ?
C32 C31 C36 119.9(3) . . ?
C32 C31 C26 119.8(2) . . ?
C36 C31 C26 120.3(2) . . ?
C33 C32 C31 118.9(3) . . ?
C33 C32 C37 120.0(3) . . ?
C31 C32 C37 121.0(3) . . ?
C32 C33 C34 121.8(3) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C35 C34 C33 117.8(3) . . ?
C35 C34 C38 121.7(3) . . ?
C33 C34 C38 120.5(4) . . ?
C34 C35 C36 122.5(3) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C31 119.0(3) . . ?
C35 C36 C39 120.6(3) . . ?
C31 C36 C39 120.4(3) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 119.3(2) . . ?
C45 C40 C30 121.4(2) . . ?
C41 C40 C30 119.2(2) . . ?
C42 C41 C40 118.8(2) . . ?
C42 C41 C46 120.4(2) . . ?
C40 C41 C46 120.7(2) . . ?
C43 C42 C41 122.4(2) . . ?
C43 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
C42 C43 C44 117.9(3) . . ?
C42 C43 C48 120.9(3) . . ?
C44 C43 C48 121.1(3) . . ?
C45 C44 C43 122.0(3) . . ?
C45 C44 H44 119.0 . . ?
C43 C44 H44 119.0 . . ?
C44 C45 C40 119.3(2) . . ?
C44 C45 C47 119.7(3) . . ?
C40 C45 C47 121.0(2) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C51 128.7(2) . . ?
C50 C49 Sb2 113.62(16) . . ?
C51 C49 Sb2 117.61(18) . . ?
C49 C50 C57 128.8(2) . . ?
C49 C50 Sb1 113.22(17) . . ?
C57 C50 Sb1 117.82(18) . . ?
C56 C51 C52 117.5(2) . . ?
C56 C51 C49 120.5(2) . . ?
C52 C51 C49 122.0(3) . . ?
C53 C52 C51 120.7(3) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C52 120.7(3) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C53 C54 C55 119.7(3) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C54 C55 C56 120.0(3) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C51 C56 C55 121.3(3) . . ?
C51 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C62 C57 C58 117.6(2) . . ?
C62 C57 C50 120.7(2) . . ?
C58 C57 C50 121.7(2) . . ?
C59 C58 C57 120.7(3) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C60 C59 C58 120.5(3) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C59 C60 C61 119.7(3) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C60 C61 C62 120.1(3) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C61 C62 C57 121.3(3) . . ?
C61 C62 H62 119.3 . . ?
C57 C62 H62 119.3 . . ?
C64A C63A C68A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C68A C63A H63A 120.0 . . ?
C65A C64A C63A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C64A C65A C66A 120.0 . . ?
C64A C65A H65A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C67A C66A C65A 120.0 . . ?
C67A C66A H66A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C68A C67A C66A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C67A C68A C63A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C63A C68A H68A 120.0 . . ?
C64B C63B C67B 120.0 . . ?
C64B C63B H63B 120.0 . . ?
C67B C63B H63B 120.0 . . ?
C65B C64B C63B 120.0 . . ?
C65B C64B H64B 120.0 . . ?
C63B C64B H64B 120.0 . . ?
C64B C65B C68B 120.0 . . ?
C64B C65B H65B 120.0 . . ?
C68B C65B H65B 120.0 . . ?
C65B C68B C66B 120.0 . . ?
C65B C68B H68B 120.0 . . ?
C66B C68B H68B 120.0 . . ?
C67B C66B C68B 120.0 . . ?
C67B C66B H66B 120.0 . . ?
C68B C66B H66B 120.0 . . ?
C66B C67B C63B 120.0 . . ?
C66B C67B H67B 120.0 . . ?
C63B C67B H67B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Sb1 Sb2 N1 135.35(12) . . . . ?
C50 Sb1 Sb2 N1 -112.52(10) . . . . ?
N1 Sb1 Sb2 N2 -135.35(12) . . . . ?
C50 Sb1 Sb2 N2 112.13(10) . . . . ?
N2 Sb1 Sb2 C49 -111.11(11) . . . . ?
N1 Sb1 Sb2 C49 113.54(11) . . . . ?
C50 Sb1 Sb2 C49 1.02(10) . . . . ?
N2 Sb2 N1 C1 -158.1(2) . . . . ?
C49 Sb2 N1 C1 115.8(2) . . . . ?
Sb1 Sb2 N1 C1 173.2(2) . . . . ?
N2 Sb2 N1 Sb1 28.71(8) . . . . ?
C49 Sb2 N1 Sb1 -57.36(9) . . . . ?
N2 Sb1 N1 C1 158.2(2) . . . . ?
C50 Sb1 N1 C1 -114.7(2) . . . . ?
Sb2 Sb1 N1 C1 -172.8(3) . . . . ?
N2 Sb1 N1 Sb2 -29.00(8) . . . . ?
C50 Sb1 N1 Sb2 58.11(9) . . . . ?
N1 Sb1 N2 C25 -149.6(2) . . . . ?
C50 Sb1 N2 C25 123.2(2) . . . . ?
Sb2 Sb1 N2 C25 -178.5(2) . . . . ?
N1 Sb1 N2 Sb2 28.86(7) . . . . ?
C50 Sb1 N2 Sb2 -58.38(8) . . . . ?
N1 Sb2 N2 C25 149.2(2) . . . . ?
C49 Sb2 N2 C25 -122.5(2) . . . . ?
Sb1 Sb2 N2 C25 178.4(3) . . . . ?
N1 Sb2 N2 Sb1 -29.19(8) . . . . ?
C49 Sb2 N2 Sb1 59.15(9) . . . . ?
Sb2 N1 C1 C2 170.45(17) . . . . ?
Sb1 N1 C1 C2 -19.0(3) . . . . ?
Sb2 N1 C1 C6 -9.8(3) . . . . ?
Sb1 N1 C1 C6 160.79(18) . . . . ?
N1 C1 C2 C3 -177.4(2) . . . . ?
C6 C1 C2 C3 2.8(3) . . . . ?
N1 C1 C2 C7 7.0(3) . . . . ?
C6 C1 C2 C7 -172.8(2) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C7 C2 C3 C4 175.0(2) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C4 C5 C6 C1 1.1(4) . . . . ?
C4 C5 C6 C16 -175.9(2) . . . . ?
N1 C1 C6 C5 177.3(2) . . . . ?
C2 C1 C6 C5 -3.0(3) . . . . ?
N1 C1 C6 C16 -5.8(4) . . . . ?
C2 C1 C6 C16 174.0(2) . . . . ?
C3 C2 C7 C8 93.9(3) . . . . ?
C1 C2 C7 C8 -90.4(3) . . . . ?
C3 C2 C7 C12 -84.7(3) . . . . ?
C1 C2 C7 C12 91.1(3) . . . . ?
C12 C7 C8 C9 0.5(4) . . . . ?
C2 C7 C8 C9 -178.0(2) . . . . ?
C12 C7 C8 C13 -178.9(2) . . . . ?
C2 C7 C8 C13 2.6(4) . . . . ?
C7 C8 C9 C10 -1.0(4) . . . . ?
C13 C8 C9 C10 178.4(3) . . . . ?
C8 C9 C10 C11 0.7(4) . . . . ?
C8 C9 C10 C14 178.3(3) . . . . ?
C9 C10 C11 C12 0.0(4) . . . . ?
C14 C10 C11 C12 -177.6(3) . . . . ?
C10 C11 C12 C7 -0.4(4) . . . . ?
C10 C11 C12 C15 178.5(3) . . . . ?
C8 C7 C12 C11 0.1(4) . . . . ?
C2 C7 C12 C11 178.7(2) . . . . ?
C8 C7 C12 C15 -178.7(2) . . . . ?
C2 C7 C12 C15 -0.1(4) . . . . ?
C5 C6 C16 C17 -78.2(3) . . . . ?
C1 C6 C16 C17 104.8(3) . . . . ?
C5 C6 C16 C21 100.5(3) . . . . ?
C1 C6 C16 C21 -76.5(3) . . . . ?
C21 C16 C17 C18 3.9(4) . . . . ?
C6 C16 C17 C18 -177.5(2) . . . . ?
C21 C16 C17 C22 -179.1(2) . . . . ?
C6 C16 C17 C22 -0.5(4) . . . . ?
C16 C17 C18 C19 -0.7(4) . . . . ?
C22 C17 C18 C19 -177.6(2) . . . . ?
C17 C18 C19 C20 -1.9(4) . . . . ?
C17 C18 C19 C23 177.9(2) . . . . ?
C18 C19 C20 C21 1.3(4) . . . . ?
C23 C19 C20 C21 -178.6(2) . . . . ?
C19 C20 C21 C16 1.9(4) . . . . ?
C19 C20 C21 C24 -177.7(2) . . . . ?
C17 C16 C21 C20 -4.5(3) . . . . ?
C6 C16 C21 C20 176.8(2) . . . . ?
C17 C16 C21 C24 175.1(2) . . . . ?
C6 C16 C21 C24 -3.5(3) . . . . ?
Sb1 N2 C25 C26 163.15(18) . . . . ?
Sb2 N2 C25 C26 -14.7(3) . . . . ?
Sb1 N2 C25 C30 -16.9(3) . . . . ?
Sb2 N2 C25 C30 165.23(17) . . . . ?
N2 C25 C26 C27 -176.7(2) . . . . ?
C30 C25 C26 C27 3.3(4) . . . . ?
N2 C25 C26 C31 5.0(4) . . . . ?
C30 C25 C26 C31 -175.0(2) . . . . ?
C25 C26 C27 C28 1.4(4) . . . . ?
C31 C26 C27 C28 179.8(3) . . . . ?
C26 C27 C28 C29 -3.6(4) . . . . ?
C27 C28 C29 C30 1.0(4) . . . . ?
C28 C29 C30 C25 3.8(4) . . . . ?
C28 C29 C30 C40 -173.6(3) . . . . ?
N2 C25 C30 C29 174.2(2) . . . . ?
C26 C25 C30 C29 -5.8(3) . . . . ?
N2 C25 C30 C40 -8.5(3) . . . . ?
C26 C25 C30 C40 171.5(2) . . . . ?
C27 C26 C31 C32 -83.6(3) . . . . ?
C25 C26 C31 C32 94.8(3) . . . . ?
C27 C26 C31 C36 93.3(3) . . . . ?
C25 C26 C31 C36 -88.3(3) . . . . ?
C36 C31 C32 C33 -2.1(4) . . . . ?
C26 C31 C32 C33 174.8(3) . . . . ?
C36 C31 C32 C37 178.2(3) . . . . ?
C26 C31 C32 C37 -4.9(4) . . . . ?
C31 C32 C33 C34 -0.5(5) . . . . ?
C37 C32 C33 C34 179.3(3) . . . . ?
C32 C33 C34 C35 3.0(5) . . . . ?
C32 C33 C34 C38 -175.5(3) . . . . ?
C33 C34 C35 C36 -3.1(5) . . . . ?
C38 C34 C35 C36 175.3(3) . . . . ?
C34 C35 C36 C31 0.7(4) . . . . ?
C34 C35 C36 C39 -179.6(3) . . . . ?
C32 C31 C36 C35 2.0(4) . . . . ?
C26 C31 C36 C35 -174.9(2) . . . . ?
C32 C31 C36 C39 -177.7(3) . . . . ?
C26 C31 C36 C39 5.4(4) . . . . ?
C29 C30 C40 C45 -70.2(3) . . . . ?
C25 C30 C40 C45 112.4(3) . . . . ?
C29 C30 C40 C41 106.6(3) . . . . ?
C25 C30 C40 C41 -70.8(3) . . . . ?
C45 C40 C41 C42 -3.7(3) . . . . ?
C30 C40 C41 C42 179.4(2) . . . . ?
C45 C40 C41 C46 175.1(2) . . . . ?
C30 C40 C41 C46 -1.8(3) . . . . ?
C40 C41 C42 C43 2.6(4) . . . . ?
C46 C41 C42 C43 -176.2(2) . . . . ?
C41 C42 C43 C44 0.5(4) . . . . ?
C41 C42 C43 C48 -179.1(3) . . . . ?
C42 C43 C44 C45 -2.7(4) . . . . ?
C48 C43 C44 C45 176.9(3) . . . . ?
C43 C44 C45 C40 1.6(4) . . . . ?
C43 C44 C45 C47 -176.3(2) . . . . ?
C41 C40 C45 C44 1.6(3) . . . . ?
C30 C40 C45 C44 178.5(2) . . . . ?
C41 C40 C45 C47 179.5(2) . . . . ?
C30 C40 C45 C47 -3.7(3) . . . . ?
N1 Sb2 C49 C50 36.57(19) . . . . ?
N2 Sb2 C49 C50 -40.18(19) . . . . ?
Sb1 Sb2 C49 C50 -1.71(16) . . . . ?
N1 Sb2 C49 C51 -141.48(19) . . . . ?
N2 Sb2 C49 C51 141.77(19) . . . . ?
Sb1 Sb2 C49 C51 -179.8(2) . . . . ?
C51 C49 C50 C57 -5.0(4) . . . . ?
Sb2 C49 C50 C57 177.3(2) . . . . ?
C51 C49 C50 Sb1 -179.8(2) . . . . ?
Sb2 C49 C50 Sb1 2.4(2) . . . . ?
N2 Sb1 C50 C49 36.81(18) . . . . ?
N1 Sb1 C50 C49 -39.88(19) . . . . ?
Sb2 Sb1 C50 C49 -1.70(16) . . . . ?
N2 Sb1 C50 C57 -138.68(19) . . . . ?
N1 Sb1 C50 C57 144.64(19) . . . . ?
Sb2 Sb1 C50 C57 -177.2(2) . . . . ?
C50 C49 C51 C56 140.0(3) . . . . ?
Sb2 C49 C51 C56 -42.3(3) . . . . ?
C50 C49 C51 C52 -42.3(4) . . . . ?
Sb2 C49 C51 C52 135.4(2) . . . . ?
C56 C51 C52 C53 -0.2(4) . . . . ?
C49 C51 C52 C53 -177.9(2) . . . . ?
C51 C52 C53 C54 -0.9(4) . . . . ?
C52 C53 C54 C55 0.8(5) . . . . ?
C53 C54 C55 C56 0.5(4) . . . . ?
C52 C51 C56 C55 1.5(4) . . . . ?
C49 C51 C56 C55 179.2(2) . . . . ?
C54 C55 C56 C51 -1.6(4) . . . . ?
C49 C50 C57 C62 145.2(3) . . . . ?
Sb1 C50 C57 C62 -40.2(3) . . . . ?
C49 C50 C57 C58 -38.3(4) . . . . ?
Sb1 C50 C57 C58 136.3(2) . . . . ?
C62 C57 C58 C59 -0.4(4) . . . . ?
C50 C57 C58 C59 -177.0(2) . . . . ?
C57 C58 C59 C60 -0.1(4) . . . . ?
C58 C59 C60 C61 -0.1(4) . . . . ?
C59 C60 C61 C62 0.8(5) . . . . ?
C60 C61 C62 C57 -1.3(4) . . . . ?
C58 C57 C62 C61 1.1(4) . . . . ?
C50 C57 C62 C61 177.7(2) . . . . ?
C68A C63A C64A C65A 0.0 . . . . ?
C63A C64A C65A C66A 0.0 . . . . ?
C64A C65A C66A C67A 0.0 . . . . ?
C65A C66A C67A C68A 0.0 . . . . ?
C66A C67A C68A C63A 0.0 . . . . ?
C64A C63A C68A C67A 0.0 . . . . ?
C67B C63B C64B C65B 0.0 . . . . ?
C63B C64B C65B C68B 0.0 . . . . ?
C64B C65B C68B C66B 0.0 . . . . ?
C65B C68B C66B C67B 0.0 . . . . ?
C68B C66B C67B C63B 0.0 . . . . ?
C64B C63B C67B C66B 0.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        31.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.107
####################################################################### 
# 
# 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_ah048b
_database_code_depnum_ccdc_archive 'CCDC 1812920'
_audit_update_record             
;
2017-12-21 deposited with the CCDC.
2018-02-28 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H60 Bi2 N2, C6 H6'
_chemical_formula_sum            'C68 H66 Bi2 N2'
_chemical_formula_weight         1329.18

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 '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'

#==============================================================================

# CRYSTAL DATA

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.0269(8)
_cell_length_b                   12.4083(8)
_cell_length_c                   19.5579(12)
_cell_angle_alpha                98.920(2)
_cell_angle_beta                 101.713(3)
_cell_angle_gamma                90.533(2)
_cell_volume                     2820.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9755
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      32.10

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_F_000             1308
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    6.272
_shelx_estimated_absorpt_T_min   0.339
_shelx_estimated_absorpt_T_max   0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5113
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91771
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.220
_diffrn_reflns_theta_max         32.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20308
_reflns_number_gt                15876
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a 
 riding model, with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine.
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0162P)²+1.0426P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20308
_refine_ls_number_parameters     656
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0531
_refine_ls_wR_factor_gt          0.0488
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
Bi1 Bi 0.63902(2) 0.07912(2) 0.29876(2) 0.01911(2) Uani 1 1 d . . . . .
Bi2 Bi 0.46543(2) 0.27413(2) 0.26286(2) 0.01934(2) Uani 1 1 d . . . . .
N1 N 0.45694(15) 0.10309(14) 0.27919(10) 0.0231(4) Uani 1 1 d . . . . .
N2 N 0.62363(15) 0.25478(13) 0.33673(9) 0.0219(4) Uani 1 1 d . . . . .
C1 C 0.36931(19) 0.03017(17) 0.27803(11) 0.0214(4) Uani 1 1 d . . . . .
C2 C 0.38536(19) -0.08438(17) 0.27367(11) 0.0235(5) Uani 1 1 d . . . . .
C3 C 0.2977(2) -0.15409(19) 0.27913(13) 0.0326(6) Uani 1 1 d . . . . .
H3 H 0.3112 -0.2295 0.2785 0.039 Uiso 1 1 calc R U . . .
C4 C 0.1914(2) -0.1175(2) 0.28540(15) 0.0389(6) Uani 1 1 d . . . . .
H4 H 0.1331 -0.1661 0.2903 0.047 Uiso 1 1 calc R U . . .
C5 C 0.1727(2) -0.00850(19) 0.28427(14) 0.0343(6) Uani 1 1 d . . . . .
H5 H 0.0988 0.0169 0.2856 0.041 Uiso 1 1 calc R U . . .
C6 C 0.2583(2) 0.06575(17) 0.28123(12) 0.0252(5) Uani 1 1 d . . . . .
C7 C 0.49311(19) -0.13257(16) 0.25976(12) 0.0225(4) Uani 1 1 d . . . . .
C8 C 0.51864(19) -0.13682(17) 0.19192(12) 0.0237(5) Uani 1 1 d . . . . .
C9 C 0.6198(2) -0.18134(18) 0.17954(13) 0.0289(5) Uani 1 1 d . . . . .
H9 H 0.6379 -0.1823 0.1344 0.035 Uiso 1 1 calc R U . . .
C10 C 0.6949(2) -0.22421(18) 0.23082(13) 0.0309(5) Uani 1 1 d . . . . .
C11 C 0.6663(2) -0.22408(18) 0.29617(13) 0.0304(5) Uani 1 1 d . . . . .
H11 H 0.7154 -0.2564 0.3311 0.036 Uiso 1 1 calc R U . . .
C12 C 0.5680(2) -0.17804(17) 0.31177(12) 0.0255(5) Uani 1 1 d . . . . .
C13 C 0.4372(2) -0.09637(19) 0.13308(12) 0.0301(5) Uani 1 1 d . . . . .
H13A H 0.4635 -0.1157 0.0887 0.045 Uiso 1 1 calc R U . . .
H13B H 0.4336 -0.0168 0.1440 0.045 Uiso 1 1 calc R U . . .
H13C H 0.3615 -0.1302 0.1282 0.045 Uiso 1 1 calc R U . . .
C14 C 0.8048(3) -0.2705(2) 0.21597(18) 0.0496(8) Uani 1 1 d . . . . .
H14A H 0.7905 -0.3146 0.1687 0.074 Uiso 1 1 calc R U . . .
H14B H 0.8353 -0.3164 0.2513 0.074 Uiso 1 1 calc R U . . .
H14C H 0.8598 -0.2106 0.2182 0.074 Uiso 1 1 calc R U . . .
C15 C 0.5449(2) -0.1738(2) 0.38540(13) 0.0344(6) Uani 1 1 d . . . . .
H15A H 0.5318 -0.0984 0.4047 0.052 Uiso 1 1 calc R U . . .
H15B H 0.6105 -0.2001 0.4160 0.052 Uiso 1 1 calc R U . . .
H15C H 0.4775 -0.2202 0.3832 0.052 Uiso 1 1 calc R U . . .
C16 C 0.22889(19) 0.18257(18) 0.28062(12) 0.0264(5) Uani 1 1 d . . . . .
C17 C 0.2450(2) 0.25653(19) 0.34419(13) 0.0319(6) Uani 1 1 d . . . . .
C18 C 0.2076(2) 0.3623(2) 0.34270(16) 0.0409(7) Uani 1 1 d . . . . .
H18 H 0.2187 0.4123 0.3857 0.049 Uiso 1 1 calc R U . . .
C19 C 0.1551(2) 0.3965(2) 0.28082(18) 0.0466(7) Uani 1 1 d . . . . .
C20 C 0.1433(2) 0.3239(2) 0.21819(17) 0.0449(7) Uani 1 1 d . . . . .
H20 H 0.1099 0.3473 0.1749 0.054 Uiso 1 1 calc R U . . .
C21 C 0.1795(2) 0.2171(2) 0.21710(14) 0.0333(6) Uani 1 1 d . . . . .
C22 C 0.3011(3) 0.2223(2) 0.41296(14) 0.0484(8) Uani 1 1 d . . . . .
H22A H 0.2540 0.1646 0.4235 0.073 Uiso 1 1 calc R U . . .
H22B H 0.3097 0.2851 0.4510 0.073 Uiso 1 1 calc R U . . .
H22C H 0.3761 0.1948 0.4092 0.073 Uiso 1 1 calc R U . . .
C23 C 0.1066(3) 0.5093(2) 0.2809(2) 0.0752(12) Uani 1 1 d . . . . .
H23A H 0.1219 0.5396 0.2402 0.113 Uiso 1 1 calc R U . . .
H23B H 0.1424 0.5573 0.3247 0.113 Uiso 1 1 calc R U . . .
H23C H 0.0244 0.5036 0.2779 0.113 Uiso 1 1 calc R U . . .
C24 C 0.1650(3) 0.1403(2) 0.14746(14) 0.0467(7) Uani 1 1 d . . . . .
H24A H 0.1519 0.1827 0.1084 0.070 Uiso 1 1 calc R U . . .
H24B H 0.0998 0.0897 0.1424 0.070 Uiso 1 1 calc R U . . .
H24C H 0.2338 0.0990 0.1464 0.070 Uiso 1 1 calc R U . . .
C25 C 0.69579(18) 0.33301(17) 0.38265(11) 0.0210(4) Uani 1 1 d . . . . .
C26 C 0.68357(19) 0.44724(17) 0.38224(11) 0.0235(5) Uani 1 1 d . . . . .
C27 C 0.7544(2) 0.52293(19) 0.43203(13) 0.0311(5) Uani 1 1 d . . . . .
H27 H 0.7432 0.5985 0.4315 0.037 Uiso 1 1 calc R U . . .
C28 C 0.8410(2) 0.4920(2) 0.48250(13) 0.0356(6) Uani 1 1 d . . . . .
H28 H 0.8879 0.5450 0.5167 0.043 Uiso 1 1 calc R U . . .
C29 C 0.8574(2) 0.3815(2) 0.48184(12) 0.0309(5) Uani 1 1 d . . . . .
H29 H 0.9180 0.3591 0.5152 0.037 Uiso 1 1 calc R U . . .
C30 C 0.78733(19) 0.30243(18) 0.43347(11) 0.0234(4) Uani 1 1 d . . . . .
C31 C 0.5977(2) 0.48734(16) 0.32663(11) 0.0240(5) Uani 1 1 d . . . . .
C32 C 0.6213(2) 0.48240(17) 0.25794(12) 0.0260(5) Uani 1 1 d . . . . .
C33 C 0.5392(2) 0.51444(18) 0.20495(12) 0.0306(5) Uani 1 1 d . . . . .
H33 H 0.5544 0.5100 0.1588 0.037 Uiso 1 1 calc R U . . .
C34 C 0.4358(2) 0.55268(18) 0.21685(12) 0.0311(5) Uani 1 1 d . . . . .
C35 C 0.4161(2) 0.56081(17) 0.28557(12) 0.0287(5) Uani 1 1 d . . . . .
H35 H 0.3467 0.5888 0.2952 0.034 Uiso 1 1 calc R U . . .
C36 C 0.4955(2) 0.52897(16) 0.34010(11) 0.0249(5) Uani 1 1 d . . . . .
C37 C 0.7338(2) 0.4434(2) 0.24346(14) 0.0363(6) Uani 1 1 d . . . . .
H37A H 0.7370 0.3646 0.2441 0.054 Uiso 1 1 calc R U . . .
H37B H 0.7956 0.4817 0.2799 0.054 Uiso 1 1 calc R U . . .
H37C H 0.7418 0.4584 0.1969 0.054 Uiso 1 1 calc R U . . .
C38 C 0.3470(3) 0.5843(2) 0.15820(13) 0.0434(7) Uani 1 1 d . . . . .
H38A H 0.3470 0.5342 0.1142 0.065 Uiso 1 1 calc R U . . .
H38B H 0.3640 0.6590 0.1518 0.065 Uiso 1 1 calc R U . . .
H38C H 0.2721 0.5804 0.1704 0.065 Uiso 1 1 calc R U . . .
C39 C 0.4690(2) 0.5357(2) 0.41292(12) 0.0331(6) Uani 1 1 d . . . . .
H39A H 0.3917 0.5607 0.4119 0.050 Uiso 1 1 calc R U . . .
H39B H 0.5233 0.5873 0.4468 0.050 Uiso 1 1 calc R U . . .
H39C H 0.4748 0.4634 0.4273 0.050 Uiso 1 1 calc R U . . .
C40 C 0.81672(18) 0.18566(18) 0.43261(11) 0.0235(5) Uani 1 1 d . . . . .
C41 C 0.7684(2) 0.1182(2) 0.47063(12) 0.0287(5) Uani 1 1 d . . . . .
C42 C 0.8015(2) 0.0103(2) 0.46931(13) 0.0335(6) Uani 1 1 d . . . . .
H42 H 0.7687 -0.0352 0.4955 0.040 Uiso 1 1 calc R U . . .
C43 C 0.8802(2) -0.03217(19) 0.43122(13) 0.0319(5) Uani 1 1 d . . . . .
C44 C 0.9273(2) 0.03567(19) 0.39307(13) 0.0307(5) Uani 1 1 d . . . . .
H44 H 0.9813 0.0074 0.3663 0.037 Uiso 1 1 calc R U . . .
C45 C 0.89745(19) 0.14352(19) 0.39311(12) 0.0269(5) Uani 1 1 d . . . . .
C46 C 0.6804(2) 0.1605(2) 0.51201(15) 0.0437(7) Uani 1 1 d . . . . .
H46A H 0.6154 0.1848 0.4800 0.066 Uiso 1 1 calc R U . . .
H46B H 0.7137 0.2220 0.5484 0.066 Uiso 1 1 calc R U . . .
H46C H 0.6551 0.1021 0.5345 0.066 Uiso 1 1 calc R U . . .
C47 C 0.9187(2) -0.1478(2) 0.43211(15) 0.0445(7) Uani 1 1 d . . . . .
H47A H 0.9202 -0.1827 0.3838 0.067 Uiso 1 1 calc R U . . .
H47B H 0.8658 -0.1892 0.4513 0.067 Uiso 1 1 calc R U . . .
H47C H 0.9951 -0.1465 0.4618 0.067 Uiso 1 1 calc R U . . .
C48 C 0.9513(2) 0.2166(2) 0.35280(15) 0.0382(6) Uani 1 1 d . . . . .
H48A H 0.9980 0.1733 0.3241 0.057 Uiso 1 1 calc R U . . .
H48B H 0.9991 0.2739 0.3863 0.057 Uiso 1 1 calc R U . . .
H48C H 0.8916 0.2501 0.3219 0.057 Uiso 1 1 calc R U . . .
C49 C 0.63211(19) 0.13040(17) 0.18867(11) 0.0224(4) Uani 1 1 d . . . . .
C50 C 0.55912(19) 0.20713(17) 0.17354(11) 0.0223(4) Uani 1 1 d . . . . .
C51 C 0.7012(2) 0.06660(17) 0.14313(12) 0.0248(5) Uani 1 1 d . . . . .
C52 C 0.8101(2) 0.03660(19) 0.17159(13) 0.0310(5) Uani 1 1 d . . . . .
H52 H 0.8414 0.0601 0.2204 0.037 Uiso 1 1 calc R U . . .
C53 C 0.8739(2) -0.0269(2) 0.13035(15) 0.0412(6) Uani 1 1 d . . . . .
H53 H 0.9485 -0.0453 0.1507 0.049 Uiso 1 1 calc R U . . .
C54 C 0.8290(3) -0.0632(2) 0.05969(15) 0.0426(7) Uani 1 1 d . . . . .
H54 H 0.8721 -0.1074 0.0314 0.051 Uiso 1 1 calc R U . . .
C55 C 0.7215(3) -0.0351(2) 0.03042(14) 0.0390(6) Uani 1 1 d . . . . .
H55 H 0.6907 -0.0601 -0.0182 0.047 Uiso 1 1 calc R U . . .
C56 C 0.6574(2) 0.02946(18) 0.07109(12) 0.0291(5) Uani 1 1 d . . . . .
H56 H 0.5835 0.0485 0.0500 0.035 Uiso 1 1 calc R U . . .
C57B C 0.5306(14) 0.2587(8) 0.1083(3) 0.0287(18) Uani 0.47(4) 1 d G . P A 1
C58B C 0.6104(13) 0.2899(7) 0.0720(6) 0.0323(16) Uani 0.47(4) 1 d G . P A 1
H58B H 0.6886 0.2773 0.0878 0.039 Uiso 0.47(4) 1 calc R U P A 1
C59B C 0.5760(16) 0.3395(5) 0.0126(5) 0.0332(16) Uani 0.47(4) 1 d G . P A 1
H59B H 0.6306 0.3609 -0.0122 0.040 Uiso 0.47(4) 1 calc R U P A 1
C60B C 0.4617(17) 0.3580(4) -0.0105(2) 0.0287(18) Uani 0.47(4) 1 d G . P A 1
H60B H 0.4381 0.3919 -0.0511 0.034 Uiso 0.47(4) 1 calc R U P A 1
C61B C 0.3818(14) 0.3268(5) 0.0258(6) 0.0323(16) Uani 0.47(4) 1 d G . P A 1
H61B H 0.3037 0.3393 0.0100 0.039 Uiso 0.47(4) 1 calc R U P A 1
C62B C 0.4163(14) 0.2771(7) 0.0852(5) 0.0332(16) Uani 0.47(4) 1 d G . P A 1
H62B H 0.3617 0.2558 0.1100 0.040 Uiso 0.47(4) 1 calc R U P A 1
C57A C 0.5348(12) 0.2598(7) 0.1082(3) 0.0306(14) Uani 0.53(4) 1 d G . P A 2
C58A C 0.6266(9) 0.2882(6) 0.0806(5) 0.0299(14) Uani 0.53(4) 1 d G . P A 2
H58A H 0.7017 0.2739 0.1028 0.036 Uiso 0.53(4) 1 calc R U P A 2
C59A C 0.6087(12) 0.3377(5) 0.0204(5) 0.0298(14) Uani 0.53(4) 1 d G . P A 2
H59A H 0.6714 0.3572 0.0015 0.036 Uiso 0.53(4) 1 calc R U P A 2
C60A C 0.4989(15) 0.3587(4) -0.01212(18) 0.0306(14) Uani 0.53(4) 1 d G . P A 2
H60A H 0.4866 0.3925 -0.0532 0.037 Uiso 0.53(4) 1 calc R U P A 2
C61A C 0.4071(10) 0.3302(5) 0.0156(5) 0.0299(14) Uani 0.53(4) 1 d G . P A 2
H61A H 0.3320 0.3446 -0.0067 0.036 Uiso 0.53(4) 1 calc R U P A 2
C62A C 0.4250(10) 0.2808(6) 0.0757(5) 0.0298(14) Uani 0.53(4) 1 d G . P A 2
H62A H 0.3623 0.2613 0.0947 0.036 Uiso 0.53(4) 1 calc R U P A 2
C63 C 1.0452(3) -0.2797(3) 0.1084(2) 0.0723(10) Uani 1 1 d . . . . .
H63 H 1.0402 -0.2805 0.1561 0.087 Uiso 1 1 calc R U . . .
C64 C 0.9792(4) -0.3531(3) 0.0546(3) 0.0883(13) Uani 1 1 d . . . . .
H64 H 0.9272 -0.4032 0.0651 0.106 Uiso 1 1 calc R U . . .
C65 C 0.9897(4) -0.3527(4) -0.0145(2) 0.0943(14) Uani 1 1 d . . . . .
H65 H 0.9454 -0.4035 -0.0515 0.113 Uiso 1 1 calc R U . . .
C66 C 1.0643(4) -0.2788(4) -0.0302(2) 0.0845(12) Uani 1 1 d . . . . .
H66 H 1.0732 -0.2792 -0.0774 0.101 Uiso 1 1 calc R U . . .
C67 C 1.1252(3) -0.2045(4) 0.0251(2) 0.0797(12) Uani 1 1 d . . . . .
H67 H 1.1741 -0.1507 0.0155 0.096 Uiso 1 1 calc R U . . .
C68 C 1.1162(3) -0.2075(3) 0.0931(2) 0.0677(10) Uani 1 1 d . . . . .
H68 H 1.1611 -0.1574 0.1303 0.081 Uiso 1 1 calc R U . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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
Bi1 N1 2.1766(18) . ?
Bi1 N2 2.2131(17) . ?
Bi1 C49 2.324(2) . ?
Bi1 Bi2 3.27611(19) . ?
Bi2 N2 2.1829(18) . ?
Bi2 N1 2.1991(17) . ?
Bi2 C50 2.319(2) . ?
N1 C1 1.377(3) . ?
N2 C25 1.378(3) . ?
C1 C6 1.420(3) . ?
C1 C2 1.428(3) . ?
C2 C3 1.389(3) . ?
C2 C7 1.489(3) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(3) . ?
C5 H5 0.9500 . ?
C6 C16 1.497(3) . ?
C7 C12 1.407(3) . ?
C7 C8 1.415(3) . ?
C8 C9 1.391(3) . ?
C8 C13 1.505(3) . ?
C9 C10 1.382(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(3) . ?
C10 C14 1.509(4) . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C12 C15 1.514(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.396(3) . ?
C16 C17 1.404(3) . ?
C17 C18 1.394(4) . ?
C17 C22 1.503(4) . ?
C18 C19 1.378(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(4) . ?
C19 C23 1.521(4) . ?
C20 C21 1.397(4) . ?
C20 H20 0.9500 . ?
C21 C24 1.513(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.423(3) . ?
C25 C26 1.427(3) . ?
C26 C27 1.386(3) . ?
C26 C31 1.489(3) . ?
C27 C28 1.383(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(3) . ?
C29 H29 0.9500 . ?
C30 C40 1.493(3) . ?
C31 C36 1.396(3) . ?
C31 C32 1.421(3) . ?
C32 C33 1.389(3) . ?
C32 C37 1.506(3) . ?
C33 C34 1.385(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.400(3) . ?
C34 C38 1.504(4) . ?
C35 C36 1.389(3) . ?
C35 H35 0.9500 . ?
C36 C39 1.512(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.396(3) . ?
C40 C45 1.415(3) . ?
C41 C42 1.399(3) . ?
C41 C46 1.508(3) . ?
C42 C43 1.380(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.394(3) . ?
C43 C47 1.513(3) . ?
C44 C45 1.389(3) . ?
C44 H44 0.9500 . ?
C45 C48 1.510(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.327(3) . ?
C49 C51 1.484(3) . ?
C50 C57B 1.495(4) . ?
C50 C57A 1.501(3) . ?
C51 C52 1.394(3) . ?
C51 C56 1.403(3) . ?
C52 C53 1.387(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.380(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.374(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.390(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57B C58B 1.3900 . ?
C57B C62B 1.3900 . ?
C58B C59B 1.3900 . ?
C58B H58B 0.9500 . ?
C59B C60B 1.3900 . ?
C59B H59B 0.9500 . ?
C60B C61B 1.3900 . ?
C60B H60B 0.9500 . ?
C61B C62B 1.3900 . ?
C61B H61B 0.9500 . ?
C62B H62B 0.9500 . ?
C57A C58A 1.3900 . ?
C57A C62A 1.3900 . ?
C58A C59A 1.3900 . ?
C58A H58A 0.9500 . ?
C59A C60A 1.3900 . ?
C59A H59A 0.9500 . ?
C60A C61A 1.3900 . ?
C60A H60A 0.9500 . ?
C61A C62A 1.3900 . ?
C61A H61A 0.9500 . ?
C62A H62A 0.9500 . ?
C63 C68 1.340(5) . ?
C63 C64 1.384(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.383(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.387(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.383(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.362(5) . ?
C67 H67 0.9500 . ?
C68 H68 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
N1 Bi1 N2 75.27(6) . . ?
N1 Bi1 C49 85.66(7) . . ?
N2 Bi1 C49 85.62(7) . . ?
N1 Bi1 Bi2 41.78(4) . . ?
N2 Bi1 Bi2 41.47(5) . . ?
C49 Bi1 Bi2 65.21(5) . . ?
N2 Bi2 N1 75.42(7) . . ?
N2 Bi2 C50 86.57(7) . . ?
N1 Bi2 C50 84.71(7) . . ?
N2 Bi2 Bi1 42.17(4) . . ?
N1 Bi2 Bi1 41.26(5) . . ?
C50 Bi2 Bi1 65.14(5) . . ?
C1 N1 Bi1 129.03(14) . . ?
C1 N1 Bi2 134.02(15) . . ?
Bi1 N1 Bi2 96.96(7) . . ?
C25 N2 Bi2 129.53(14) . . ?
C25 N2 Bi1 133.35(15) . . ?
Bi2 N2 Bi1 96.36(6) . . ?
N1 C1 C6 121.32(19) . . ?
N1 C1 C2 121.9(2) . . ?
C6 C1 C2 116.82(19) . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 C7 118.48(19) . . ?
C1 C2 C7 121.36(19) . . ?
C4 C3 C2 122.3(2) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C5 C4 C3 118.0(2) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C4 C5 C6 122.2(2) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 C16 117.9(2) . . ?
C1 C6 C16 121.77(19) . . ?
C12 C7 C8 119.2(2) . . ?
C12 C7 C2 121.41(19) . . ?
C8 C7 C2 119.4(2) . . ?
C9 C8 C7 119.0(2) . . ?
C9 C8 C13 119.9(2) . . ?
C7 C8 C13 121.1(2) . . ?
C10 C9 C8 122.1(2) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C11 118.2(2) . . ?
C9 C10 C14 120.8(2) . . ?
C11 C10 C14 120.9(2) . . ?
C12 C11 C10 121.8(2) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C7 119.6(2) . . ?
C11 C12 C15 119.4(2) . . ?
C7 C12 C15 120.9(2) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 119.6(2) . . ?
C21 C16 C6 120.0(2) . . ?
C17 C16 C6 120.3(2) . . ?
C18 C17 C16 119.0(3) . . ?
C18 C17 C22 120.4(2) . . ?
C16 C17 C22 120.6(2) . . ?
C19 C18 C17 122.1(3) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 118.3(2) . . ?
C18 C19 C23 121.4(3) . . ?
C20 C19 C23 120.3(3) . . ?
C19 C20 C21 121.6(3) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C16 C21 C20 119.3(2) . . ?
C16 C21 C24 120.8(2) . . ?
C20 C21 C24 119.9(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C30 120.67(19) . . ?
N2 C25 C26 122.7(2) . . ?
C30 C25 C26 116.62(19) . . ?
C27 C26 C25 120.6(2) . . ?
C27 C26 C31 118.7(2) . . ?
C25 C26 C31 120.70(19) . . ?
C28 C27 C26 122.1(2) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C27 C28 C29 118.2(2) . . ?
C27 C28 H28 120.9 . . ?
C29 C28 H28 120.9 . . ?
C28 C29 C30 121.7(2) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C25 120.7(2) . . ?
C29 C30 C40 118.1(2) . . ?
C25 C30 C40 120.97(19) . . ?
C36 C31 C32 119.5(2) . . ?
C36 C31 C26 121.99(19) . . ?
C32 C31 C26 118.5(2) . . ?
C33 C32 C31 118.7(2) . . ?
C33 C32 C37 121.0(2) . . ?
C31 C32 C37 120.3(2) . . ?
C34 C33 C32 122.4(2) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C33 C34 C35 117.8(2) . . ?
C33 C34 C38 121.5(2) . . ?
C35 C34 C38 120.7(2) . . ?
C36 C35 C34 121.7(2) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C35 C36 C31 119.7(2) . . ?
C35 C36 C39 119.9(2) . . ?
C31 C36 C39 120.4(2) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C45 119.5(2) . . ?
C41 C40 C30 121.8(2) . . ?
C45 C40 C30 118.65(19) . . ?
C40 C41 C42 119.2(2) . . ?
C40 C41 C46 120.6(2) . . ?
C42 C41 C46 120.2(2) . . ?
C43 C42 C41 122.1(2) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C42 C43 C44 118.2(2) . . ?
C42 C43 C47 121.8(2) . . ?
C44 C43 C47 120.0(2) . . ?
C45 C44 C43 121.7(2) . . ?
C45 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
C44 C45 C40 119.2(2) . . ?
C44 C45 C48 121.0(2) . . ?
C40 C45 C48 119.7(2) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C51 129.2(2) . . ?
C50 C49 Bi1 114.52(15) . . ?
C51 C49 Bi1 115.98(15) . . ?
C49 C50 C57B 129.6(6) . . ?
C49 C50 C57A 128.4(5) . . ?
C49 C50 Bi2 115.07(15) . . ?
C57B C50 Bi2 115.3(6) . . ?
C57A C50 Bi2 116.4(5) . . ?
C52 C51 C56 117.6(2) . . ?
C52 C51 C49 120.8(2) . . ?
C56 C51 C49 121.5(2) . . ?
C53 C52 C51 121.5(2) . . ?
C53 C52 H52 119.2 . . ?
C51 C52 H52 119.2 . . ?
C54 C53 C52 120.0(3) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 119.6(2) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C54 C55 C56 120.9(2) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C55 C56 C51 120.4(2) . . ?
C55 C56 H56 119.8 . . ?
C51 C56 H56 119.8 . . ?
C58B C57B C62B 120.0 . . ?
C58B C57B C50 124.1(10) . . ?
C62B C57B C50 115.8(10) . . ?
C59B C58B C57B 120.0 . . ?
C59B C58B H58B 120.0 . . ?
C57B C58B H58B 120.0 . . ?
C58B C59B C60B 120.0 . . ?
C58B C59B H59B 120.0 . . ?
C60B C59B H59B 120.0 . . ?
C61B C60B C59B 120.0 . . ?
C61B C60B H60B 120.0 . . ?
C59B C60B H60B 120.0 . . ?
C62B C61B C60B 120.0 . . ?
C62B C61B H61B 120.0 . . ?
C60B C61B H61B 120.0 . . ?
C61B C62B C57B 120.0 . . ?
C61B C62B H62B 120.0 . . ?
C57B C62B H62B 120.0 . . ?
C58A C57A C62A 120.0 . . ?
C58A C57A C50 117.8(9) . . ?
C62A C57A C50 122.2(9) . . ?
C59A C58A C57A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C58A C59A C60A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C61A C60A C59A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C60A C61A C62A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C61A C62A C57A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C57A C62A H62A 120.0 . . ?
C68 C63 C64 120.0(4) . . ?
C68 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 119.2(4) . . ?
C65 C64 H64 120.4 . . ?
C63 C64 H64 120.4 . . ?
C64 C65 C66 120.7(4) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C67 C66 C65 117.8(4) . . ?
C67 C66 H66 121.1 . . ?
C65 C66 H66 121.1 . . ?
C68 C67 C66 120.9(4) . . ?
C68 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
C63 C68 C67 121.2(4) . . ?
C63 C68 H68 119.4 . . ?
C67 C68 H68 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Bi1 N1 C1 C6 164.70(16) . . . . ?
Bi2 N1 C1 C6 -15.6(3) . . . . ?
Bi1 N1 C1 C2 -15.2(3) . . . . ?
Bi2 N1 C1 C2 164.52(16) . . . . ?
N1 C1 C2 C3 174.1(2) . . . . ?
C6 C1 C2 C3 -5.8(3) . . . . ?
N1 C1 C2 C7 -8.9(3) . . . . ?
C6 C1 C2 C7 171.2(2) . . . . ?
C1 C2 C3 C4 3.2(4) . . . . ?
C7 C2 C3 C4 -173.9(2) . . . . ?
C2 C3 C4 C5 1.7(4) . . . . ?
C3 C4 C5 C6 -3.8(4) . . . . ?
C4 C5 C6 C1 1.0(4) . . . . ?
C4 C5 C6 C16 -179.7(2) . . . . ?
N1 C1 C6 C5 -176.1(2) . . . . ?
C2 C1 C6 C5 3.8(3) . . . . ?
N1 C1 C6 C16 4.6(3) . . . . ?
C2 C1 C6 C16 -175.5(2) . . . . ?
C3 C2 C7 C12 -71.0(3) . . . . ?
C1 C2 C7 C12 112.0(2) . . . . ?
C3 C2 C7 C8 106.4(2) . . . . ?
C1 C2 C7 C8 -70.6(3) . . . . ?
C12 C7 C8 C9 -3.0(3) . . . . ?
C2 C7 C8 C9 179.58(19) . . . . ?
C12 C7 C8 C13 175.70(19) . . . . ?
C2 C7 C8 C13 -1.7(3) . . . . ?
C7 C8 C9 C10 1.7(3) . . . . ?
C13 C8 C9 C10 -176.9(2) . . . . ?
C8 C9 C10 C11 1.2(3) . . . . ?
C8 C9 C10 C14 -179.2(2) . . . . ?
C9 C10 C11 C12 -3.0(3) . . . . ?
C14 C10 C11 C12 177.4(2) . . . . ?
C10 C11 C12 C7 1.7(3) . . . . ?
C10 C11 C12 C15 -176.1(2) . . . . ?
C8 C7 C12 C11 1.3(3) . . . . ?
C2 C7 C12 C11 178.69(19) . . . . ?
C8 C7 C12 C15 179.1(2) . . . . ?
C2 C7 C12 C15 -3.5(3) . . . . ?
C5 C6 C16 C21 -83.7(3) . . . . ?
C1 C6 C16 C21 95.6(3) . . . . ?
C5 C6 C16 C17 92.8(3) . . . . ?
C1 C6 C16 C17 -87.9(3) . . . . ?
C21 C16 C17 C18 2.2(3) . . . . ?
C6 C16 C17 C18 -174.4(2) . . . . ?
C21 C16 C17 C22 -178.2(2) . . . . ?
C6 C16 C17 C22 5.2(3) . . . . ?
C16 C17 C18 C19 0.2(4) . . . . ?
C22 C17 C18 C19 -179.5(3) . . . . ?
C17 C18 C19 C20 -2.4(4) . . . . ?
C17 C18 C19 C23 175.2(3) . . . . ?
C18 C19 C20 C21 2.4(4) . . . . ?
C23 C19 C20 C21 -175.2(3) . . . . ?
C17 C16 C21 C20 -2.2(4) . . . . ?
C6 C16 C21 C20 174.4(2) . . . . ?
C17 C16 C21 C24 177.8(2) . . . . ?
C6 C16 C21 C24 -5.7(3) . . . . ?
C19 C20 C21 C16 -0.1(4) . . . . ?
C19 C20 C21 C24 180.0(3) . . . . ?
Bi2 N2 C25 C30 171.51(15) . . . . ?
Bi1 N2 C25 C30 -20.9(3) . . . . ?
Bi2 N2 C25 C26 -8.5(3) . . . . ?
Bi1 N2 C25 C26 159.09(16) . . . . ?
N2 C25 C26 C27 176.4(2) . . . . ?
C30 C25 C26 C27 -3.5(3) . . . . ?
N2 C25 C26 C31 -6.1(3) . . . . ?
C30 C25 C26 C31 174.0(2) . . . . ?
C25 C26 C27 C28 1.8(4) . . . . ?
C31 C26 C27 C28 -175.8(2) . . . . ?
C26 C27 C28 C29 1.0(4) . . . . ?
C27 C28 C29 C30 -2.0(4) . . . . ?
C28 C29 C30 C25 0.1(3) . . . . ?
C28 C29 C30 C40 175.1(2) . . . . ?
N2 C25 C30 C29 -177.3(2) . . . . ?
C26 C25 C30 C29 2.7(3) . . . . ?
N2 C25 C30 C40 7.8(3) . . . . ?
C26 C25 C30 C40 -172.27(19) . . . . ?
C27 C26 C31 C36 -79.0(3) . . . . ?
C25 C26 C31 C36 103.4(2) . . . . ?
C27 C26 C31 C32 101.1(2) . . . . ?
C25 C26 C31 C32 -76.4(3) . . . . ?
C36 C31 C32 C33 -3.1(3) . . . . ?
C26 C31 C32 C33 176.75(19) . . . . ?
C36 C31 C32 C37 176.7(2) . . . . ?
C26 C31 C32 C37 -3.4(3) . . . . ?
C31 C32 C33 C34 1.1(3) . . . . ?
C37 C32 C33 C34 -178.7(2) . . . . ?
C32 C33 C34 C35 1.3(3) . . . . ?
C32 C33 C34 C38 -178.5(2) . . . . ?
C33 C34 C35 C36 -1.8(3) . . . . ?
C38 C34 C35 C36 178.0(2) . . . . ?
C34 C35 C36 C31 -0.2(3) . . . . ?
C34 C35 C36 C39 -178.0(2) . . . . ?
C32 C31 C36 C35 2.7(3) . . . . ?
C26 C31 C36 C35 -177.17(19) . . . . ?
C32 C31 C36 C39 -179.58(19) . . . . ?
C26 C31 C36 C39 0.6(3) . . . . ?
C29 C30 C40 C41 94.6(3) . . . . ?
C25 C30 C40 C41 -90.3(3) . . . . ?
C29 C30 C40 C45 -84.2(3) . . . . ?
C25 C30 C40 C45 90.9(3) . . . . ?
C45 C40 C41 C42 0.5(3) . . . . ?
C30 C40 C41 C42 -178.3(2) . . . . ?
C45 C40 C41 C46 -178.8(2) . . . . ?
C30 C40 C41 C46 2.4(3) . . . . ?
C40 C41 C42 C43 -0.3(4) . . . . ?
C46 C41 C42 C43 178.9(2) . . . . ?
C41 C42 C43 C44 -0.1(4) . . . . ?
C41 C42 C43 C47 177.8(2) . . . . ?
C42 C43 C44 C45 0.4(4) . . . . ?
C47 C43 C44 C45 -177.5(2) . . . . ?
C43 C44 C45 C40 -0.3(4) . . . . ?
C43 C44 C45 C48 178.6(2) . . . . ?
C41 C40 C45 C44 -0.2(3) . . . . ?
C30 C40 C45 C44 178.7(2) . . . . ?
C41 C40 C45 C48 -179.1(2) . . . . ?
C30 C40 C45 C48 -0.3(3) . . . . ?
C51 C49 C50 C57B -5.2(8) . . . . ?
Bi1 C49 C50 C57B -179.0(7) . . . . ?
C51 C49 C50 C57A -7.2(7) . . . . ?
Bi1 C49 C50 C57A 179.0(6) . . . . ?
C51 C49 C50 Bi2 176.58(18) . . . . ?
Bi1 C49 C50 Bi2 2.7(2) . . . . ?
C50 C49 C51 C52 144.8(2) . . . . ?
Bi1 C49 C51 C52 -41.4(3) . . . . ?
C50 C49 C51 C56 -38.6(3) . . . . ?
Bi1 C49 C51 C56 135.17(18) . . . . ?
C56 C51 C52 C53 0.6(3) . . . . ?
C49 C51 C52 C53 177.3(2) . . . . ?
C51 C52 C53 C54 -1.0(4) . . . . ?
C52 C53 C54 C55 0.8(4) . . . . ?
C53 C54 C55 C56 0.0(4) . . . . ?
C54 C55 C56 C51 -0.4(4) . . . . ?
C52 C51 C56 C55 0.2(3) . . . . ?
C49 C51 C56 C55 -176.5(2) . . . . ?
C49 C50 C57B C58B -41.8(8) . . . . ?
C57A C50 C57B C58B 10(21) . . . . ?
Bi2 C50 C57B C58B 136.4(4) . . . . ?
C49 C50 C57B C62B 139.5(5) . . . . ?
C57A C50 C57B C62B -168(22) . . . . ?
Bi2 C50 C57B C62B -42.2(6) . . . . ?
C62B C57B C58B C59B 0.0 . . . . ?
C50 C57B C58B C59B -178.6(8) . . . . ?
C57B C58B C59B C60B 0.0 . . . . ?
C58B C59B C60B C61B 0.0 . . . . ?
C59B C60B C61B C62B 0.0 . . . . ?
C60B C61B C62B C57B 0.0 . . . . ?
C58B C57B C62B C61B 0.0 . . . . ?
C50 C57B C62B C61B 178.7(7) . . . . ?
C49 C50 C57A C58A -42.2(7) . . . . ?
C57B C50 C57A C58A -171(22) . . . . ?
Bi2 C50 C57A C58A 134.0(3) . . . . ?
C49 C50 C57A C62A 138.1(5) . . . . ?
C57B C50 C57A C62A 9(21) . . . . ?
Bi2 C50 C57A C62A -45.7(6) . . . . ?
C62A C57A C58A C59A 0.0 . . . . ?
C50 C57A C58A C59A -179.7(6) . . . . ?
C57A C58A C59A C60A 0.0 . . . . ?
C58A C59A C60A C61A 0.0 . . . . ?
C59A C60A C61A C62A 0.0 . . . . ?
C60A C61A C62A C57A 0.0 . . . . ?
C58A C57A C62A C61A 0.0 . . . . ?
C50 C57A C62A C61A 179.6(7) . . . . ?
C68 C63 C64 C65 1.7(6) . . . . ?
C63 C64 C65 C66 -0.9(7) . . . . ?
C64 C65 C66 C67 -1.5(7) . . . . ?
C65 C66 C67 C68 3.1(6) . . . . ?
C64 C63 C68 C67 -0.1(6) . . . . ?
C66 C67 C68 C63 -2.4(6) . . . . ?

_refine_diff_density_max         0.941
_refine_diff_density_min         -1.448
_refine_diff_density_rms         0.114

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_ah116a
_database_code_depnum_ccdc_archive 'CCDC 1812921'
_audit_update_record             
;
2017-12-21 deposited with the CCDC.
2018-02-28 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H52 Bi2 N2'
_chemical_formula_sum            'C50 H52 Bi2 N2'
_chemical_formula_weight         1098.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.7008(5)
_cell_length_b                   21.1286(9)
_cell_length_c                   16.6191(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.843(2)
_cell_angle_gamma                90
_cell_volume                     4167.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9886
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      33.78

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_F_000             2128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    8.469
_shelx_estimated_absorpt_T_min   0.193
_shelx_estimated_absorpt_T_max   0.257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4740
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86216
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.627
_diffrn_reflns_theta_max         32.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15080
_reflns_number_gt                11970
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a 
 riding model, with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine.
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0205P)²+4.9026P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15080
_refine_ls_number_parameters     499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0627
_refine_ls_wR_factor_gt          0.0580
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
Bi1 Bi 0.92677(2) 0.15350(2) 0.85863(2) 0.01983(3) Uani 1 1 d . . . . .
Bi2 Bi 1.11455(2) 0.25642(2) 0.85244(2) 0.02116(3) Uani 1 1 d . . . . .
N1 N 1.0228(2) 0.17775(12) 0.77470(15) 0.0201(5) Uani 1 1 d . . . . .
N2 N 0.9520(2) 0.25483(11) 0.87041(17) 0.0208(5) Uani 1 1 d . . . . .
C1 C 1.0561(3) 0.13610(14) 0.72421(18) 0.0206(6) Uani 1 1 d . . . . .
C2 C 1.1596(3) 0.14058(14) 0.71021(19) 0.0236(6) Uani 1 1 d . . . . .
C3 C 1.1875(3) 0.09668(16) 0.6587(2) 0.0335(8) Uani 1 1 d . . . . .
H3 H 1.2581 0.1002 0.6514 0.040 Uiso 1 1 calc R U . . .
C4 C 1.1159(3) 0.04854(17) 0.6183(2) 0.0379(8) Uani 1 1 d . . . . .
H4 H 1.1369 0.0187 0.5840 0.045 Uiso 1 1 calc R U . . .
C5 C 1.0129(3) 0.04398(16) 0.6283(2) 0.0311(7) Uani 1 1 d . . . . .
H5 H 0.9626 0.0110 0.5998 0.037 Uiso 1 1 calc R U . . .
C6 C 0.9812(3) 0.08671(14) 0.67915(18) 0.0234(6) Uani 1 1 d . . . . .
C7 C 1.2385(3) 0.19442(15) 0.7481(2) 0.0266(7) Uani 1 1 d . . . . .
C8 C 1.3272(3) 0.18812(16) 0.8276(2) 0.0304(7) Uani 1 1 d . . . . .
C9 C 1.3925(3) 0.24068(18) 0.8651(3) 0.0379(8) Uani 1 1 d . . . . .
H9 H 1.4492 0.2366 0.9206 0.045 Uiso 1 1 calc R U . . .
C10 C 1.3768(3) 0.29853(18) 0.8238(3) 0.0414(9) Uani 1 1 d . . . . .
C11 C 1.2946(3) 0.30305(17) 0.7424(3) 0.0397(9) Uani 1 1 d . . . . .
H11 H 1.2861 0.3419 0.7119 0.048 Uiso 1 1 calc R U . . .
C12 C 1.2242(3) 0.25276(16) 0.7041(2) 0.0322(8) Uani 1 1 d . . . . .
C13 C 1.3517(3) 0.12443(17) 0.8728(2) 0.0374(8) Uani 1 1 d . . . . .
H13A H 1.2821 0.1070 0.8766 0.056 Uiso 1 1 calc R U . . .
H13B H 1.4075 0.1298 0.9309 0.056 Uiso 1 1 calc R U . . .
H13C H 1.3813 0.0953 0.8401 0.056 Uiso 1 1 calc R U . . .
C14 C 1.4466(4) 0.3555(2) 0.8664(4) 0.0657(15) Uani 1 1 d . . . . .
H14A H 1.5217 0.3520 0.8626 0.099 Uiso 1 1 calc R U . . .
H14B H 1.4537 0.3571 0.9270 0.099 Uiso 1 1 calc R U . . .
H14C H 1.4098 0.3941 0.8371 0.099 Uiso 1 1 calc R U . . .
C15 C 1.1294(4) 0.26194(18) 0.6188(2) 0.0409(9) Uani 1 1 d . . . . .
H15A H 1.1533 0.2915 0.5832 0.061 Uiso 1 1 calc R U . . .
H15B H 1.0634 0.2791 0.6287 0.061 Uiso 1 1 calc R U . . .
H15C H 1.1100 0.2212 0.5890 0.061 Uiso 1 1 calc R U . . .
C16 C 0.8661(3) 0.08224(14) 0.68374(18) 0.0220(6) Uani 1 1 d . . . . .
C17 C 0.8362(3) 0.03294(14) 0.7279(2) 0.0270(7) Uani 1 1 d . . . . .
C18 C 0.7290(3) 0.03164(15) 0.7326(2) 0.0292(7) Uani 1 1 d . . . . .
H18 H 0.7098 -0.0018 0.7631 0.035 Uiso 1 1 calc R U . . .
C19 C 0.6494(3) 0.07754(16) 0.6941(2) 0.0299(7) Uani 1 1 d . . . . .
C20 C 0.6801(3) 0.12615(15) 0.6502(2) 0.0282(7) Uani 1 1 d . . . . .
H20 H 0.6267 0.1583 0.6236 0.034 Uiso 1 1 calc R U . . .
C21 C 0.7854(3) 0.12912(15) 0.64390(18) 0.0253(6) Uani 1 1 d . . . . .
C22 C 0.9204(3) -0.01769(17) 0.7733(3) 0.0427(9) Uani 1 1 d . . . . .
H22A H 0.9153 -0.0527 0.7334 0.064 Uiso 1 1 calc R U . . .
H22B H 0.9039 -0.0333 0.8230 0.064 Uiso 1 1 calc R U . . .
H22C H 0.9966 0.0001 0.7928 0.064 Uiso 1 1 calc R U . . .
C23 C 0.5321(3) 0.0748(2) 0.6968(2) 0.0409(9) Uani 1 1 d . . . . .
H23A H 0.4798 0.0591 0.6415 0.061 Uiso 1 1 calc R U . . .
H23B H 0.5090 0.1172 0.7075 0.061 Uiso 1 1 calc R U . . .
H23C H 0.5313 0.0462 0.7430 0.061 Uiso 1 1 calc R U . . .
C24 C 0.8130(3) 0.18280(17) 0.5944(2) 0.0338(8) Uani 1 1 d . . . . .
H24A H 0.8424 0.1655 0.5520 0.051 Uiso 1 1 calc R U . . .
H24B H 0.8697 0.2104 0.6345 0.051 Uiso 1 1 calc R U . . .
H24C H 0.7446 0.2073 0.5648 0.051 Uiso 1 1 calc R U . . .
C25 C 0.9048(2) 0.30029(13) 0.90714(16) 0.0166(5) Uani 1 1 d . . . . .
C26 C 0.8404(2) 0.28508(14) 0.95897(18) 0.0194(6) Uani 1 1 d . . . . .
C27 C 0.7948(3) 0.33277(15) 0.9938(2) 0.0276(7) Uani 1 1 d . . . . .
H27 H 0.7525 0.3217 1.0287 0.033 Uiso 1 1 calc R U . . .
C28 C 0.8092(3) 0.39594(15) 0.9791(2) 0.0303(7) Uani 1 1 d . . . . .
H28 H 0.7784 0.4280 1.0042 0.036 Uiso 1 1 calc R U . . .
C29 C 0.8697(3) 0.41151(14) 0.92674(19) 0.0250(6) Uani 1 1 d . . . . .
H29 H 0.8804 0.4548 0.9164 0.030 Uiso 1 1 calc R U . . .
C30 C 0.9147(2) 0.36546(14) 0.88926(17) 0.0190(5) Uani 1 1 d . . . . .
C31 C 0.8135(2) 0.21797(14) 0.97182(18) 0.0196(6) Uani 1 1 d . . . . .
C32 C 0.8818(3) 0.18260(14) 1.04229(19) 0.0225(6) Uani 1 1 d . . . . .
C33 C 0.8555(3) 0.11875(15) 1.0490(2) 0.0278(7) Uani 1 1 d . . . . .
H33 H 0.9028 0.0945 1.0961 0.033 Uiso 1 1 calc R U . . .
C34 C 0.7625(3) 0.09013(15) 0.9889(2) 0.0298(7) Uani 1 1 d . . . . .
C35 C 0.6926(3) 0.12708(15) 0.9226(2) 0.0274(7) Uani 1 1 d . . . . .
H35 H 0.6260 0.1087 0.8830 0.033 Uiso 1 1 calc R U . . .
C36 C 0.7159(3) 0.18957(15) 0.91177(19) 0.0229(6) Uani 1 1 d . . . . .
C37 C 0.9821(3) 0.21256(17) 1.1094(2) 0.0335(8) Uani 1 1 d . . . . .
H37A H 1.0336 0.2287 1.0822 0.050 Uiso 1 1 calc R U . . .
H37B H 1.0211 0.1809 1.1529 0.050 Uiso 1 1 calc R U . . .
H37C H 0.9570 0.2476 1.1369 0.050 Uiso 1 1 calc R U . . .
C38 C 0.7414(4) 0.02019(17) 0.9933(3) 0.0450(10) Uani 1 1 d . . . . .
H38A H 0.6613 0.0130 0.9826 0.068 Uiso 1 1 calc R U . . .
H38B H 0.7865 0.0042 1.0506 0.068 Uiso 1 1 calc R U . . .
H38C H 0.7627 -0.0021 0.9497 0.068 Uiso 1 1 calc R U . . .
C39 C 0.6446(3) 0.22615(17) 0.8336(2) 0.0318(7) Uani 1 1 d . . . . .
H39A H 0.6850 0.2302 0.7934 0.048 Uiso 1 1 calc R U . . .
H39B H 0.6291 0.2683 0.8512 0.048 Uiso 1 1 calc R U . . .
H39C H 0.5734 0.2037 0.8054 0.048 Uiso 1 1 calc R U . . .
C40 C 0.9645(2) 0.38500(13) 0.82374(17) 0.0185(5) Uani 1 1 d . . . . .
C41 C 1.0682(3) 0.41577(14) 0.84691(19) 0.0242(6) Uani 1 1 d . . . . .
C42 C 1.1093(3) 0.43361(15) 0.7825(2) 0.0300(7) Uani 1 1 d . . . . .
H42 H 1.1806 0.4538 0.7984 0.036 Uiso 1 1 calc R U . . .
C43 C 1.0493(3) 0.42279(15) 0.6967(2) 0.0301(7) Uani 1 1 d . . . . .
C44 C 0.9456(3) 0.39277(15) 0.6749(2) 0.0286(7) Uani 1 1 d . . . . .
H44 H 0.9031 0.3851 0.6159 0.034 Uiso 1 1 calc R U . . .
C45 C 0.9022(3) 0.37375(14) 0.73649(18) 0.0230(6) Uani 1 1 d . . . . .
C46 C 1.1372(3) 0.42928(18) 0.9400(2) 0.0366(8) Uani 1 1 d . . . . .
H46A H 1.2143 0.4404 0.9451 0.055 Uiso 1 1 calc R U . . .
H46B H 1.1387 0.3916 0.9747 0.055 Uiso 1 1 calc R U . . .
H46C H 1.1035 0.4646 0.9604 0.055 Uiso 1 1 calc R U . . .
C47 C 1.0937(4) 0.44431(18) 0.6279(2) 0.0423(9) Uani 1 1 d . . . . .
H47A H 1.0926 0.4087 0.5899 0.063 Uiso 1 1 calc R U . . .
H47B H 1.1711 0.4597 0.6551 0.063 Uiso 1 1 calc R U . . .
H47C H 1.0460 0.4785 0.5941 0.063 Uiso 1 1 calc R U . . .
C48 C 0.7888(3) 0.34168(17) 0.7097(2) 0.0306(7) Uani 1 1 d . . . . .
H48A H 0.7490 0.3476 0.6478 0.046 Uiso 1 1 calc R U . . .
H48B H 0.7444 0.3602 0.7414 0.046 Uiso 1 1 calc R U . . .
H48C H 0.7993 0.2964 0.7225 0.046 Uiso 1 1 calc R U . . .
C49 C 1.0997(3) 0.14277(16) 0.9652(2) 0.0304(7) Uani 1 1 d . . . . .
H49A H 1.1161 0.1102 1.0072 0.036 Uiso 1 1 calc R U . . .
C50 C 1.1738(3) 0.18509(16) 0.9635(2) 0.0293(7) Uani 1 1 d . . . . .
H50A H 1.2475 0.1863 1.0057 0.035 Uiso 1 1 calc R U . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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
Bi1 N2 2.163(2) . ?
Bi1 N1 2.215(2) . ?
Bi1 C49 2.289(3) . ?
Bi1 Bi2 3.25620(17) . ?
Bi2 N1 2.172(2) . ?
Bi2 N2 2.188(2) . ?
Bi2 C50 2.293(3) . ?
N1 C1 1.382(4) . ?
N2 C25 1.384(4) . ?
C1 C2 1.417(4) . ?
C1 C6 1.431(4) . ?
C2 C3 1.390(4) . ?
C2 C7 1.499(5) . ?
C3 C4 1.370(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 C16 1.494(4) . ?
C7 C8 1.404(5) . ?
C7 C12 1.412(4) . ?
C8 C9 1.394(5) . ?
C8 C13 1.519(5) . ?
C9 C10 1.381(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(6) . ?
C10 C14 1.513(6) . ?
C11 C12 1.389(5) . ?
C11 H11 0.9500 . ?
C12 C15 1.511(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.402(4) . ?
C16 C21 1.410(4) . ?
C17 C18 1.392(5) . ?
C17 C22 1.510(5) . ?
C18 C19 1.382(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(5) . ?
C19 C23 1.507(5) . ?
C20 C21 1.379(5) . ?
C20 H20 0.9500 . ?
C21 C24 1.513(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.420(4) . ?
C25 C30 1.423(4) . ?
C26 C27 1.386(4) . ?
C26 C31 1.491(4) . ?
C27 C28 1.381(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(4) . ?
C29 H29 0.9500 . ?
C30 C40 1.499(4) . ?
C31 C32 1.400(4) . ?
C31 C36 1.419(4) . ?
C32 C33 1.404(4) . ?
C32 C37 1.502(5) . ?
C33 C34 1.385(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(5) . ?
C34 C38 1.508(5) . ?
C35 C36 1.379(4) . ?
C35 H35 0.9500 . ?
C36 C39 1.505(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.395(4) . ?
C40 C45 1.403(4) . ?
C41 C42 1.399(4) . ?
C41 C46 1.509(4) . ?
C42 C43 1.375(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.389(5) . ?
C43 C47 1.514(4) . ?
C44 C45 1.384(4) . ?
C44 H44 0.9500 . ?
C45 C48 1.509(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.306(5) . ?
C49 H49A 0.9500 . ?
C50 H50A 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
N2 Bi1 N1 74.38(9) . . ?
N2 Bi1 C49 87.56(11) . . ?
N1 Bi1 C49 85.32(11) . . ?
N2 Bi1 Bi2 41.85(7) . . ?
N1 Bi1 Bi2 41.58(6) . . ?
C49 Bi1 Bi2 65.09(9) . . ?
N1 Bi2 N2 74.75(9) . . ?
N1 Bi2 C50 85.92(11) . . ?
N2 Bi2 C50 86.28(11) . . ?
N1 Bi2 Bi1 42.59(6) . . ?
N2 Bi2 Bi1 41.27(6) . . ?
C50 Bi2 Bi1 64.51(9) . . ?
C1 N1 Bi2 129.3(2) . . ?
C1 N1 Bi1 126.25(19) . . ?
Bi2 N1 Bi1 95.83(9) . . ?
C25 N2 Bi1 130.78(19) . . ?
C25 N2 Bi2 128.84(19) . . ?
Bi1 N2 Bi2 96.87(9) . . ?
N1 C1 C2 124.0(3) . . ?
N1 C1 C6 119.5(3) . . ?
C2 C1 C6 116.5(3) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 C7 119.1(3) . . ?
C1 C2 C7 120.2(3) . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 120.6(3) . . ?
C5 C6 C16 119.4(3) . . ?
C1 C6 C16 120.0(3) . . ?
C8 C7 C12 118.9(3) . . ?
C8 C7 C2 121.1(3) . . ?
C12 C7 C2 120.1(3) . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 C13 120.0(3) . . ?
C7 C8 C13 120.3(3) . . ?
C10 C9 C8 121.6(4) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 118.1(4) . . ?
C9 C10 C14 120.9(4) . . ?
C11 C10 C14 121.0(4) . . ?
C10 C11 C12 122.2(3) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C7 119.1(4) . . ?
C11 C12 C15 120.0(3) . . ?
C7 C12 C15 120.8(3) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 118.8(3) . . ?
C17 C16 C6 121.7(3) . . ?
C21 C16 C6 119.5(3) . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 C22 119.4(3) . . ?
C16 C17 C22 120.8(3) . . ?
C19 C18 C17 122.0(3) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 117.7(3) . . ?
C18 C19 C23 121.8(3) . . ?
C20 C19 C23 120.5(3) . . ?
C21 C20 C19 122.1(3) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C20 C21 C16 119.7(3) . . ?
C20 C21 C24 119.6(3) . . ?
C16 C21 C24 120.8(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C26 123.0(2) . . ?
N2 C25 C30 119.7(2) . . ?
C26 C25 C30 117.2(2) . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 C31 118.7(3) . . ?
C25 C26 C31 120.8(2) . . ?
C28 C27 C26 121.9(3) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C29 118.5(3) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 H28 120.8 . . ?
C30 C29 C28 121.6(3) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C25 120.3(3) . . ?
C29 C30 C40 118.8(3) . . ?
C25 C30 C40 120.6(2) . . ?
C32 C31 C36 119.3(3) . . ?
C32 C31 C26 121.5(3) . . ?
C36 C31 C26 119.2(3) . . ?
C31 C32 C33 119.0(3) . . ?
C31 C32 C37 120.4(3) . . ?
C33 C32 C37 120.6(3) . . ?
C34 C33 C32 121.9(3) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C35 C34 C33 118.0(3) . . ?
C35 C34 C38 121.1(3) . . ?
C33 C34 C38 120.9(3) . . ?
C36 C35 C34 122.5(3) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C35 C36 C31 119.2(3) . . ?
C35 C36 C39 120.9(3) . . ?
C31 C36 C39 119.8(3) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C45 119.6(3) . . ?
C41 C40 C30 122.0(3) . . ?
C45 C40 C30 118.4(3) . . ?
C40 C41 C42 119.1(3) . . ?
C40 C41 C46 121.2(3) . . ?
C42 C41 C46 119.6(3) . . ?
C43 C42 C41 121.9(3) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C42 C43 C44 118.1(3) . . ?
C42 C43 C47 121.0(3) . . ?
C44 C43 C47 120.9(3) . . ?
C45 C44 C43 122.0(3) . . ?
C45 C44 H44 119.0 . . ?
C43 C44 H44 119.0 . . ?
C44 C45 C40 119.3(3) . . ?
C44 C45 C48 120.1(3) . . ?
C40 C45 C48 120.6(3) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 Bi1 114.6(2) . . ?
C50 C49 H49A 122.7 . . ?
Bi1 C49 H49A 122.7 . . ?
C49 C50 Bi2 115.8(2) . . ?
C49 C50 H50A 122.1 . . ?
Bi2 C50 H50A 122.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Bi2 N1 C1 C2 -4.1(4) . . . . ?
Bi1 N1 C1 C2 -143.7(2) . . . . ?
Bi2 N1 C1 C6 179.1(2) . . . . ?
Bi1 N1 C1 C6 39.4(4) . . . . ?
N1 C1 C2 C3 179.8(3) . . . . ?
C6 C1 C2 C3 -3.3(4) . . . . ?
N1 C1 C2 C7 -2.6(4) . . . . ?
C6 C1 C2 C7 174.3(3) . . . . ?
C1 C2 C3 C4 1.4(5) . . . . ?
C7 C2 C3 C4 -176.2(3) . . . . ?
C2 C3 C4 C5 0.7(6) . . . . ?
C3 C4 C5 C6 -0.8(5) . . . . ?
C4 C5 C6 C1 -1.3(5) . . . . ?
C4 C5 C6 C16 176.3(3) . . . . ?
N1 C1 C6 C5 -179.7(3) . . . . ?
C2 C1 C6 C5 3.2(4) . . . . ?
N1 C1 C6 C16 2.7(4) . . . . ?
C2 C1 C6 C16 -174.4(3) . . . . ?
C3 C2 C7 C8 -87.7(4) . . . . ?
C1 C2 C7 C8 94.7(4) . . . . ?
C3 C2 C7 C12 92.6(4) . . . . ?
C1 C2 C7 C12 -85.1(4) . . . . ?
C12 C7 C8 C9 5.9(5) . . . . ?
C2 C7 C8 C9 -173.8(3) . . . . ?
C12 C7 C8 C13 -174.4(3) . . . . ?
C2 C7 C8 C13 5.9(5) . . . . ?
C7 C8 C9 C10 -4.0(5) . . . . ?
C13 C8 C9 C10 176.3(3) . . . . ?
C8 C9 C10 C11 -0.9(5) . . . . ?
C8 C9 C10 C14 178.6(4) . . . . ?
C9 C10 C11 C12 3.8(5) . . . . ?
C14 C10 C11 C12 -175.7(4) . . . . ?
C10 C11 C12 C7 -1.8(5) . . . . ?
C10 C11 C12 C15 174.6(3) . . . . ?
C8 C7 C12 C11 -3.1(5) . . . . ?
C2 C7 C12 C11 176.6(3) . . . . ?
C8 C7 C12 C15 -179.5(3) . . . . ?
C2 C7 C12 C15 0.2(5) . . . . ?
C5 C6 C16 C17 71.9(4) . . . . ?
C1 C6 C16 C17 -110.5(3) . . . . ?
C5 C6 C16 C21 -109.1(3) . . . . ?
C1 C6 C16 C21 68.5(4) . . . . ?
C21 C16 C17 C18 -0.8(4) . . . . ?
C6 C16 C17 C18 178.2(3) . . . . ?
C21 C16 C17 C22 -178.7(3) . . . . ?
C6 C16 C17 C22 0.3(4) . . . . ?
C16 C17 C18 C19 0.5(5) . . . . ?
C22 C17 C18 C19 178.4(3) . . . . ?
C17 C18 C19 C20 -0.2(5) . . . . ?
C17 C18 C19 C23 177.9(3) . . . . ?
C18 C19 C20 C21 0.4(5) . . . . ?
C23 C19 C20 C21 -177.8(3) . . . . ?
C19 C20 C21 C16 -0.7(5) . . . . ?
C19 C20 C21 C24 179.4(3) . . . . ?
C17 C16 C21 C20 0.9(4) . . . . ?
C6 C16 C21 C20 -178.1(3) . . . . ?
C17 C16 C21 C24 -179.2(3) . . . . ?
C6 C16 C21 C24 1.8(4) . . . . ?
Bi1 N2 C25 C26 11.1(4) . . . . ?
Bi2 N2 C25 C26 -142.7(2) . . . . ?
Bi1 N2 C25 C30 -165.2(2) . . . . ?
Bi2 N2 C25 C30 40.9(4) . . . . ?
N2 C25 C26 C27 -179.7(3) . . . . ?
C30 C25 C26 C27 -3.3(4) . . . . ?
N2 C25 C26 C31 -4.2(4) . . . . ?
C30 C25 C26 C31 172.2(3) . . . . ?
C25 C26 C27 C28 0.6(5) . . . . ?
C31 C26 C27 C28 -175.1(3) . . . . ?
C26 C27 C28 C29 1.0(5) . . . . ?
C27 C28 C29 C30 0.3(5) . . . . ?
C28 C29 C30 C25 -3.2(5) . . . . ?
C28 C29 C30 C40 171.3(3) . . . . ?
N2 C25 C30 C29 -178.8(3) . . . . ?
C26 C25 C30 C29 4.6(4) . . . . ?
N2 C25 C30 C40 6.7(4) . . . . ?
C26 C25 C30 C40 -169.8(3) . . . . ?
C27 C26 C31 C32 -91.1(4) . . . . ?
C25 C26 C31 C32 93.2(3) . . . . ?
C27 C26 C31 C36 88.2(3) . . . . ?
C25 C26 C31 C36 -87.4(3) . . . . ?
C36 C31 C32 C33 3.7(4) . . . . ?
C26 C31 C32 C33 -177.0(3) . . . . ?
C36 C31 C32 C37 -176.7(3) . . . . ?
C26 C31 C32 C37 2.7(4) . . . . ?
C31 C32 C33 C34 -1.4(4) . . . . ?
C37 C32 C33 C34 178.9(3) . . . . ?
C32 C33 C34 C35 -2.3(5) . . . . ?
C32 C33 C34 C38 174.8(3) . . . . ?
C33 C34 C35 C36 3.9(5) . . . . ?
C38 C34 C35 C36 -173.2(3) . . . . ?
C34 C35 C36 C31 -1.6(4) . . . . ?
C34 C35 C36 C39 173.4(3) . . . . ?
C32 C31 C36 C35 -2.2(4) . . . . ?
C26 C31 C36 C35 178.5(3) . . . . ?
C32 C31 C36 C39 -177.3(3) . . . . ?
C26 C31 C36 C39 3.4(4) . . . . ?
C29 C30 C40 C41 73.9(4) . . . . ?
C25 C30 C40 C41 -111.5(3) . . . . ?
C29 C30 C40 C45 -103.8(3) . . . . ?
C25 C30 C40 C45 70.8(4) . . . . ?
C45 C40 C41 C42 -1.4(4) . . . . ?
C30 C40 C41 C42 -179.1(3) . . . . ?
C45 C40 C41 C46 179.4(3) . . . . ?
C30 C40 C41 C46 1.8(4) . . . . ?
C40 C41 C42 C43 1.3(5) . . . . ?
C46 C41 C42 C43 -179.5(3) . . . . ?
C41 C42 C43 C44 -0.5(5) . . . . ?
C41 C42 C43 C47 178.1(3) . . . . ?
C42 C43 C44 C45 -0.1(5) . . . . ?
C47 C43 C44 C45 -178.7(3) . . . . ?
C43 C44 C45 C40 0.0(5) . . . . ?
C43 C44 C45 C48 179.6(3) . . . . ?
C41 C40 C45 C44 0.8(4) . . . . ?
C30 C40 C45 C44 178.5(3) . . . . ?
C41 C40 C45 C48 -178.8(3) . . . . ?
C30 C40 C45 C48 -1.1(4) . . . . ?
Bi1 C49 C50 Bi2 -2.2(3) . . . . ?

_refine_diff_density_max         2.274
_refine_diff_density_min         -1.516
_refine_diff_density_rms         0.143

_shelxl_version_number           2013-4

