# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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data_abs

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
'tetrakis(salicylato)dioxotetrabismuth acetonitrile solvate'
;
_chemical_formula_moiety         'C56 H40 Bi4 O26, 2(C2 H3 N)'
_chemical_formula_sum            'C60 H46 Bi4 N2 O26'
_chemical_formula_weight         2046.91

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'
O O 0.0106 0.0060 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.0416(9)
_cell_length_b                   11.4113(10)
_cell_length_c                   14.0227(12)
_cell_angle_alpha                69.9520(10)
_cell_angle_beta                 68.4760(10)
_cell_angle_gamma                77.0260(10)
_cell_volume                     1534.2(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7279
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prismatic
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.216
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    11.524
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.044
_exptl_absorpt_correction_T_max  0.056
_exptl_absorpt_process_details   'SADABS 5.1,1997'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  BRUKERSMART1000
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19036
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.912
_diffrn_reflns_theta_max         28.341
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7278
_reflns_number_gt                5930
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00434(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7278
_refine_ls_number_parameters     420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0573
_refine_ls_wR_factor_gt          0.0541
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_restrained_S_all      1.221
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.79765(2) 0.86917(2) 0.01423(2) 0.02379(6) Uani 1 1 d . . . . .
Bi2 Bi 0.44921(2) 0.98611(2) 0.13987(2) 0.02530(6) Uani 1 1 d . . . . .
O1 O 0.6117(2) 0.9341(3) -0.0014(2) 0.0257(6) Uani 1 1 d . . . . .
O111 O -0.0807(3) 0.8537(3) 0.1875(3) 0.0547(10) Uani 1 1 d . . . . .
H111 H -0.0238 0.8974 0.1430 0.082 Uiso 1 1 calc R U . . .
O112 O 0.3004(3) 0.8330(3) 0.1855(3) 0.0462(9) Uani 1 1 d . . . . .
O113 O 0.1327(3) 0.9456(3) 0.1315(2) 0.0388(7) Uani 1 1 d . . . . .
O121 O 0.9079(3) 1.1627(3) 0.0683(3) 0.0454(9) Uani 1 1 d . . . . .
H121 H 0.8589 1.1074 0.0961 0.068 Uiso 1 1 calc R U . . .
O122 O 0.7064(3) 1.0575(3) 0.1056(2) 0.0344(7) Uani 1 1 d . . . . .
O123 O 0.5276(3) 1.1764(3) 0.0766(3) 0.0386(8) Uani 1 1 d . . . . .
O131 O 0.4681(4) 0.6659(4) 0.3867(3) 0.0686(12) Uani 1 1 d . . . . .
H131 H 0.5125 0.7215 0.3428 0.103 Uiso 1 1 calc R U . . .
O132 O 0.6281(3) 0.7758(3) 0.2024(2) 0.0363(7) Uani 1 1 d . . . . .
O133 O 0.7318(3) 0.6694(3) 0.0854(2) 0.0385(7) Uani 1 1 d . . . . .
O141 O 0.8111(4) 0.8814(5) -0.4240(3) 0.0753(14) Uani 1 1 d . . . . .
H141 H 0.7588 0.8986 -0.3702 0.113 Uiso 1 1 calc R U . . .
O142 O 0.8713(3) 0.7976(3) -0.1292(2) 0.0340(7) Uani 1 1 d . . . . .
O143 O 0.7420(3) 0.9000(3) -0.2292(3) 0.0454(9) Uani 1 1 d . . . . .
N1 N 0.4770(6) 0.9893(7) 0.3472(5) 0.091(2) Uani 1 1 d . . . . .
C1 C 0.5719(6) 0.9854(6) 0.3608(4) 0.0589(16) Uani 1 1 d . . . . .
C2 C 0.6936(6) 0.9825(8) 0.3758(6) 0.098(3) Uani 1 1 d . . . . .
H2A H 0.7317 0.8971 0.3958 0.148 Uiso 1 1 calc R U . . .
H2B H 0.6790 1.0201 0.4313 0.148 Uiso 1 1 calc R U . . .
H2C H 0.7521 1.0285 0.3103 0.148 Uiso 1 1 calc R U . . .
C111 C 0.1053(4) 0.7389(4) 0.2441(3) 0.0312(9) Uani 1 1 d . . . . .
C112 C -0.0241(4) 0.7486(5) 0.2451(4) 0.0388(11) Uani 1 1 d . . . . .
C113 C -0.0950(5) 0.6469(6) 0.3041(4) 0.0595(16) Uani 1 1 d . . . . .
H11A H -0.1808 0.6528 0.3051 0.071 Uiso 1 1 calc R U . . .
C114 C -0.0414(6) 0.5387(6) 0.3606(5) 0.0651(17) Uani 1 1 d . . . . .
H11B H -0.0908 0.4716 0.4000 0.078 Uiso 1 1 calc R U . . .
C115 C 0.0849(6) 0.5281(5) 0.3597(4) 0.0589(15) Uani 1 1 d . . . . .
H11C H 0.1215 0.4539 0.3982 0.071 Uiso 1 1 calc R U . . .
C116 C 0.1567(5) 0.6265(5) 0.3023(4) 0.0436(12) Uani 1 1 d . . . . .
H11D H 0.2426 0.6183 0.3020 0.052 Uiso 1 1 calc R U . . .
C117 C 0.1864(4) 0.8452(4) 0.1836(3) 0.0300(9) Uani 1 1 d . . . . .
C121 C 0.7170(4) 1.2761(4) 0.0187(3) 0.0299(9) Uani 1 1 d . . . . .
C122 C 0.8448(4) 1.2711(4) 0.0206(4) 0.0331(10) Uani 1 1 d . . . . .
C123 C 0.9073(5) 1.3790(5) -0.0264(5) 0.0499(14) Uani 1 1 d . . . . .
H12A H 0.9904 1.3769 -0.0231 0.060 Uiso 1 1 calc R U . . .
C124 C 0.8485(5) 1.4877(5) -0.0772(4) 0.0532(14) Uani 1 1 d . . . . .
H12B H 0.8927 1.5588 -0.1091 0.064 Uiso 1 1 calc R U . . .
C125 C 0.7248(6) 1.4950(5) -0.0824(5) 0.0535(14) Uani 1 1 d . . . . .
H12C H 0.6858 1.5700 -0.1179 0.064 Uiso 1 1 calc R U . . .
C126 C 0.6597(5) 1.3893(5) -0.0342(4) 0.0431(12) Uani 1 1 d . . . . .
H12D H 0.5759 1.3936 -0.0372 0.052 Uiso 1 1 calc R U . . .
C127 C 0.6472(4) 1.1643(4) 0.0692(3) 0.0287(9) Uani 1 1 d . . . . .
C131 C 0.5758(4) 0.5673(4) 0.2462(4) 0.0382(11) Uani 1 1 d . . . . .
C132 C 0.4902(5) 0.5687(5) 0.3463(4) 0.0464(12) Uani 1 1 d . . . . .
C133 C 0.4195(5) 0.4664(7) 0.4111(5) 0.0687(19) Uani 1 1 d . . . . .
H13A H 0.3621 0.4663 0.4789 0.082 Uiso 1 1 calc R U . . .
C134 C 0.4365(6) 0.3660(7) 0.3728(6) 0.078(2) Uani 1 1 d . . . . .
H13B H 0.3891 0.2982 0.4153 0.094 Uiso 1 1 calc R U . . .
C135 C 0.5215(7) 0.3635(6) 0.2737(5) 0.0750(19) Uani 1 1 d . . . . .
H13C H 0.5314 0.2947 0.2493 0.090 Uiso 1 1 calc R U . . .
C136 C 0.5925(6) 0.4637(5) 0.2100(5) 0.0564(15) Uani 1 1 d . . . . .
H13D H 0.6514 0.4618 0.1430 0.068 Uiso 1 1 calc R U . . .
C137 C 0.6485(4) 0.6755(4) 0.1751(4) 0.0320(10) Uani 1 1 d . . . . .
C141 C 0.9530(4) 0.8140(4) -0.3136(3) 0.0316(10) Uani 1 1 d . . . . .
C142 C 0.9291(5) 0.8400(5) -0.4101(4) 0.0448(12) Uani 1 1 d . . . . .
C143 C 1.0304(6) 0.8214(6) -0.4999(4) 0.0625(16) Uani 1 1 d . . . . .
H14A H 1.0146 0.8390 -0.5644 0.075 Uiso 1 1 calc R U . . .
C144 C 1.1539(6) 0.7769(6) -0.4932(5) 0.0643(17) Uani 1 1 d . . . . .
H14B H 1.2213 0.7646 -0.5537 0.077 Uiso 1 1 calc R U . . .
C145 C 1.1807(5) 0.7501(6) -0.3990(5) 0.0599(16) Uani 1 1 d . . . . .
H14C H 1.2653 0.7210 -0.3961 0.072 Uiso 1 1 calc R U . . .
C146 C 1.0798(4) 0.7672(5) -0.3085(4) 0.0447(12) Uani 1 1 d . . . . .
H14D H 1.0965 0.7474 -0.2440 0.054 Uiso 1 1 calc R U . . .
C147 C 0.8483(4) 0.8378(4) -0.2176(3) 0.0295(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 O1 2.086(2) . ?
Bi1 O142 2.236(3) . ?
Bi1 O133 2.318(3) . ?
Bi1 O113 2.419(3) 2_675 ?
Bi1 O132 2.636(3) . ?
Bi1 O122 2.691(3) . ?
Bi1 C137 2.859(4) . ?
Bi2 O1 2.126(3) 2_675 ?
Bi2 O123 2.282(3) . ?
Bi2 O1 2.284(3) . ?
Bi2 O143 2.379(3) 2_675 ?
Bi2 O112 2.431(3) . ?
Bi2 N1 3.047(5) . ?
Bi2 Bi2 3.5811(4) 2_675 ?
O1 Bi2 2.126(3) 2_675 ?
O111 C112 1.360(5) . ?
O111 H111 0.8200 . ?
O112 C117 1.245(5) . ?
O113 C117 1.279(5) . ?
O113 Bi1 2.419(3) 2_675 ?
O121 C122 1.361(5) . ?
O121 H121 0.8200 . ?
O122 C127 1.278(5) . ?
O123 C127 1.265(5) . ?
O131 C132 1.348(6) . ?
O131 H131 0.8200 . ?
O132 C137 1.276(5) . ?
O133 C137 1.271(5) . ?
O141 C142 1.344(6) . ?
O141 H141 0.8200 . ?
O142 C147 1.265(5) . ?
O143 C147 1.263(5) . ?
O143 Bi2 2.379(3) 2_675 ?
N1 C1 1.121(7) . ?
C1 C2 1.426(8) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C111 C116 1.389(6) . ?
C111 C112 1.404(6) . ?
C111 C117 1.489(6) . ?
C112 C113 1.385(7) . ?
C113 C114 1.359(8) . ?
C113 H11A 0.9300 . ?
C114 C115 1.368(8) . ?
C114 H11B 0.9300 . ?
C115 C116 1.360(7) . ?
C115 H11C 0.9300 . ?
C116 H11D 0.9300 . ?
C121 C126 1.393(6) . ?
C121 C122 1.409(6) . ?
C121 C127 1.465(6) . ?
C122 C123 1.385(6) . ?
C123 C124 1.355(7) . ?
C123 H12A 0.9300 . ?
C124 C125 1.377(7) . ?
C124 H12B 0.9300 . ?
C125 C126 1.380(7) . ?
C125 H12C 0.9300 . ?
C126 H12D 0.9300 . ?
C131 C132 1.378(7) . ?
C131 C136 1.390(7) . ?
C131 C137 1.475(6) . ?
C132 C133 1.400(8) . ?
C133 C134 1.373(9) . ?
C133 H13A 0.9300 . ?
C134 C135 1.368(9) . ?
C134 H13B 0.9300 . ?
C135 C136 1.381(8) . ?
C135 H13C 0.9300 . ?
C136 H13D 0.9300 . ?
C141 C142 1.393(6) . ?
C141 C146 1.401(6) . ?
C141 C147 1.480(6) . ?
C142 C143 1.389(7) . ?
C143 C144 1.370(8) . ?
C143 H14A 0.9300 . ?
C144 C145 1.376(8) . ?
C144 H14B 0.9300 . ?
C145 C146 1.388(7) . ?
C145 H14C 0.9300 . ?
C146 H14D 0.9300 . ?

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
O1 Bi1 O142 93.96(10) . . ?
O1 Bi1 O133 87.07(11) . . ?
O142 Bi1 O133 77.67(11) . . ?
O1 Bi1 O113 85.58(10) . 2_675 ?
O142 Bi1 O113 77.27(11) . 2_675 ?
O133 Bi1 O113 153.28(11) . 2_675 ?
O1 Bi1 O132 73.42(10) . . ?
O142 Bi1 O132 128.21(10) . . ?
O133 Bi1 O132 52.25(10) . . ?
O113 Bi1 O132 147.08(9) 2_675 . ?
O1 Bi1 O122 74.47(9) . . ?
O142 Bi1 O122 151.49(10) . . ?
O133 Bi1 O122 126.37(10) . . ?
O113 Bi1 O122 75.94(10) 2_675 . ?
O132 Bi1 O122 74.17(9) . . ?
O1 Bi1 C137 78.72(11) . . ?
O142 Bi1 C137 102.57(12) . . ?
O133 Bi1 C137 25.80(11) . . ?
O113 Bi1 C137 164.27(11) 2_675 . ?
O132 Bi1 C137 26.46(10) . . ?
O122 Bi1 C137 100.57(11) . . ?
O1 Bi2 O123 79.95(11) 2_675 . ?
O1 Bi2 O1 71.46(10) 2_675 . ?
O123 Bi2 O1 86.98(10) . . ?
O1 Bi2 O143 87.00(10) 2_675 2_675 ?
O123 Bi2 O143 82.30(12) . 2_675 ?
O1 Bi2 O143 157.35(10) . 2_675 ?
O1 Bi2 O112 83.60(11) 2_675 . ?
O123 Bi2 O112 158.89(11) . . ?
O1 Bi2 O112 100.27(11) . . ?
O143 Bi2 O112 83.72(12) 2_675 . ?
O1 Bi2 N1 153.81(15) 2_675 . ?
O123 Bi2 N1 82.58(16) . . ?
O1 Bi2 N1 126.97(13) . . ?
O143 Bi2 N1 71.38(14) 2_675 . ?
O112 Bi2 N1 107.74(15) . . ?
O1 Bi2 Bi2 37.21(7) 2_675 2_675 ?
O123 Bi2 Bi2 82.11(8) . 2_675 ?
O1 Bi2 Bi2 34.26(6) . 2_675 ?
O143 Bi2 Bi2 123.88(8) 2_675 2_675 ?
O112 Bi2 Bi2 92.73(8) . 2_675 ?
N1 Bi2 Bi2 156.39(12) . 2_675 ?
Bi1 O1 Bi2 130.93(13) . 2_675 ?
Bi1 O1 Bi2 117.87(11) . . ?
Bi2 O1 Bi2 108.54(10) 2_675 . ?
C112 O111 H111 109.5 . . ?
C117 O112 Bi2 131.8(3) . . ?
C117 O113 Bi1 137.5(3) . 2_675 ?
C122 O121 H121 109.5 . . ?
C127 O122 Bi1 127.1(3) . . ?
C127 O123 Bi2 111.4(3) . . ?
C132 O131 H131 109.5 . . ?
C137 O132 Bi1 86.6(3) . . ?
C137 O133 Bi1 101.6(3) . . ?
C142 O141 H141 109.5 . . ?
C147 O142 Bi1 131.9(3) . . ?
C147 O143 Bi2 141.1(3) . 2_675 ?
C1 N1 Bi2 125.3(5) . . ?
N1 C1 C2 178.7(8) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C116 C111 C112 118.0(4) . . ?
C116 C111 C117 120.2(4) . . ?
C112 C111 C117 121.8(4) . . ?
O111 C112 C113 119.1(4) . . ?
O111 C112 C111 121.9(4) . . ?
C113 C112 C111 119.0(5) . . ?
C114 C113 C112 121.2(5) . . ?
C114 C113 H11A 119.4 . . ?
C112 C113 H11A 119.4 . . ?
C113 C114 C115 120.2(5) . . ?
C113 C114 H11B 119.9 . . ?
C115 C114 H11B 119.9 . . ?
C116 C115 C114 119.8(5) . . ?
C116 C115 H11C 120.1 . . ?
C114 C115 H11C 120.1 . . ?
C115 C116 C111 121.7(5) . . ?
C115 C116 H11D 119.1 . . ?
C111 C116 H11D 119.1 . . ?
O112 C117 O113 123.6(4) . . ?
O112 C117 C111 119.7(4) . . ?
O113 C117 C111 116.6(4) . . ?
C126 C121 C122 118.4(4) . . ?
C126 C121 C127 120.8(4) . . ?
C122 C121 C127 120.8(4) . . ?
O121 C122 C123 119.2(4) . . ?
O121 C122 C121 121.5(4) . . ?
C123 C122 C121 119.3(4) . . ?
C124 C123 C122 120.7(5) . . ?
C124 C123 H12A 119.7 . . ?
C122 C123 H12A 119.7 . . ?
C123 C124 C125 121.4(5) . . ?
C123 C124 H12B 119.3 . . ?
C125 C124 H12B 119.3 . . ?
C124 C125 C126 118.9(5) . . ?
C124 C125 H12C 120.5 . . ?
C126 C125 H12C 120.5 . . ?
C125 C126 C121 121.2(5) . . ?
C125 C126 H12D 119.4 . . ?
C121 C126 H12D 119.4 . . ?
O123 C127 O122 121.2(4) . . ?
O123 C127 C121 118.5(4) . . ?
O122 C127 C121 120.3(4) . . ?
C132 C131 C136 119.9(5) . . ?
C132 C131 C137 121.1(5) . . ?
C136 C131 C137 119.0(4) . . ?
O131 C132 C131 123.4(5) . . ?
O131 C132 C133 116.6(5) . . ?
C131 C132 C133 120.0(6) . . ?
C134 C133 C132 118.9(6) . . ?
C134 C133 H13A 120.5 . . ?
C132 C133 H13A 120.5 . . ?
C135 C134 C133 121.5(6) . . ?
C135 C134 H13B 119.2 . . ?
C133 C134 H13B 119.2 . . ?
C134 C135 C136 119.7(6) . . ?
C134 C135 H13C 120.1 . . ?
C136 C135 H13C 120.1 . . ?
C135 C136 C131 119.9(6) . . ?
C135 C136 H13D 120.0 . . ?
C131 C136 H13D 120.0 . . ?
O133 C137 O132 119.5(4) . . ?
O133 C137 C131 119.9(4) . . ?
O132 C137 C131 120.7(4) . . ?
O133 C137 Bi1 52.6(2) . . ?
O132 C137 Bi1 67.0(2) . . ?
C131 C137 Bi1 172.0(3) . . ?
C142 C141 C146 119.0(4) . . ?
C142 C141 C147 121.4(4) . . ?
C146 C141 C147 119.5(4) . . ?
O141 C142 C143 115.3(5) . . ?
O141 C142 C141 124.5(4) . . ?
C143 C142 C141 120.1(5) . . ?
C144 C143 C142 119.7(5) . . ?
C144 C143 H14A 120.2 . . ?
C142 C143 H14A 120.2 . . ?
C143 C144 C145 121.6(5) . . ?
C143 C144 H14B 119.2 . . ?
C145 C144 H14B 119.2 . . ?
C144 C145 C146 119.1(5) . . ?
C144 C145 H14C 120.4 . . ?
C146 C145 H14C 120.4 . . ?
C145 C146 C141 120.4(5) . . ?
C145 C146 H14D 119.8 . . ?
C141 C146 H14D 119.8 . . ?
O143 C147 O142 123.7(4) . . ?
O143 C147 C141 118.0(4) . . ?
O142 C147 C141 118.3(4) . . ?

_refine_diff_density_max         1.741
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.158

_shelxl_version_number           2013-2



_database_code_depnum_ccdc_archive 'CCDC 979170'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
'tetrakis(salicylato)dioxotetrabismuthnitromethane solvate'
;
_chemical_formula_moiety         'C56 H40 Bi4 O26, 2(C H3 N O2)'
_chemical_formula_sum            'C58 H46 Bi4 N2 O30 '
_chemical_formula_weight         2086.89

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'
O O 0.0106 0.0060 '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'

_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                   10.9483(11)
_cell_length_b                   11.5086(11)
_cell_length_c                   13.9101(14)
_cell_angle_alpha                68.7240(10)
_cell_angle_beta                 68.3960(10)
_cell_angle_gamma                76.558(2)
_cell_volume                     1508.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             980
_exptl_absorpt_coefficient_mu    11.727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.042
_exptl_absorpt_correction_T_max  0.053
_exptl_absorpt_process_details   'SADABS 5.1,1997'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  BRUKERSMART1000
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19447
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.911
_diffrn_reflns_theta_max         29.271
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7469
_reflns_number_gt                6381
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0423P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00255(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7469
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0778
_refine_ls_wR_factor_gt          0.0734
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.29989(2) 0.36632(2) 0.51659(2) 0.01069(6) Uani 1 1 d . . . . .
Bi2 Bi 0.05027(2) 0.51696(2) 0.35860(2) 0.01121(6) Uani 1 1 d . . . . .
O1 O 0.1127(3) 0.4352(3) 0.4984(2) 0.0113(6) Uani 1 1 d . . . . .
C111 C 0.3968(4) 0.7601(4) 0.2544(3) 0.0147(9) Uani 1 1 d . . . . .
C112 C 0.3435(5) 0.8769(5) 0.1979(4) 0.0213(10) Uani 1 1 d . . . . .
H11A H 0.2559 0.8880 0.1998 0.026 Uiso 1 1 calc R U . . .
C113 C 0.4184(5) 0.9743(5) 0.1402(4) 0.0277(11) Uani 1 1 d . . . . .
H11B H 0.3812 1.0513 0.1040 0.033 Uiso 1 1 calc R U . . .
C114 C 0.5497(5) 0.9588(5) 0.1353(4) 0.0300(12) Uani 1 1 d . . . . .
H11C H 0.6010 1.0249 0.0948 0.036 Uiso 1 1 calc R U . . .
C115 C 0.6039(5) 0.8457(5) 0.1904(4) 0.0291(12) Uani 1 1 d . . . . .
H11D H 0.6918 0.8363 0.1871 0.035 Uiso 1 1 calc R U . . .
C116 C 0.5308(4) 0.7456(5) 0.2504(4) 0.0211(10) Uani 1 1 d . . . . .
C117 C 0.3153(4) 0.6556(4) 0.3146(4) 0.0153(9) Uani 1 1 d . . . . .
O111 O 0.1989(3) 0.6701(3) 0.3134(3) 0.0223(7) Uani 1 1 d . . . . .
O112 O 0.3692(3) 0.5516(3) 0.3661(3) 0.0200(7) Uani 1 1 d . . . . .
O113 O 0.5883(3) 0.6368(4) 0.3050(3) 0.0308(9) Uani 1 1 d . . . . .
H113 H 0.5311 0.5917 0.3487 0.046 Uiso 1 1 calc R U . . .
C121 C 0.4554(4) 0.3149(4) 0.1849(4) 0.0154(9) Uani 1 1 d . . . . .
C122 C 0.5832(5) 0.2651(5) 0.1901(4) 0.0210(10) Uani 1 1 d . . . . .
H12A H 0.6006 0.2440 0.2554 0.025 Uiso 1 1 calc R U . . .
C123 C 0.6841(5) 0.2471(5) 0.0988(5) 0.0287(12) Uani 1 1 d . . . . .
H12B H 0.7692 0.2162 0.1024 0.034 Uiso 1 1 calc R U . . .
C124 C 0.6575(5) 0.2751(5) 0.0025(5) 0.0311(13) Uani 1 1 d . . . . .
H12C H 0.7251 0.2614 -0.0581 0.037 Uiso 1 1 calc R U . . .
C125 C 0.5332(5) 0.3228(5) -0.0054(4) 0.0304(12) Uani 1 1 d . . . . .
H12D H 0.5170 0.3415 -0.0708 0.037 Uiso 1 1 calc R U . . .
C126 C 0.4303(5) 0.3435(5) 0.0861(4) 0.0220(10) Uani 1 1 d . . . . .
C127 C 0.3512(4) 0.3414(4) 0.2806(4) 0.0141(9) Uani 1 1 d . . . . .
O121 O 0.3746(3) 0.2986(3) 0.3714(3) 0.0178(7) Uani 1 1 d . . . . .
O122 O 0.2440(3) 0.4047(3) 0.2688(3) 0.0227(8) Uani 1 1 d . . . . .
O123 O 0.3110(4) 0.3885(4) 0.0722(3) 0.0405(11) Uani 1 1 d . . . . .
H123 H 0.2607 0.4093 0.1253 0.061 Uiso 1 1 calc R U . . .
C131 C -0.2153(4) 0.2239(4) 0.4850(4) 0.0157(9) Uani 1 1 d . . . . .
C132 C -0.3434(4) 0.2288(4) 0.4827(4) 0.0181(9) Uani 1 1 d . . . . .
C133 C -0.4076(5) 0.1211(5) 0.5304(5) 0.0271(12) Uani 1 1 d . . . . .
H13A H -0.4914 0.1239 0.5268 0.033 Uiso 1 1 calc R U . . .
C134 C -0.3470(5) 0.0110(5) 0.5827(4) 0.0279(12) Uani 1 1 d . . . . .
H13B H -0.3910 -0.0604 0.6153 0.033 Uiso 1 1 calc R U . . .
C135 C -0.2205(5) 0.0035(5) 0.5881(4) 0.0258(11) Uani 1 1 d . . . . .
H13C H -0.1808 -0.0718 0.6244 0.031 Uiso 1 1 calc R U . . .
C136 C -0.1552(5) 0.1095(5) 0.5387(4) 0.0206(10) Uani 1 1 d . . . . .
H13D H -0.0704 0.1051 0.5411 0.025 Uiso 1 1 calc R U . . .
C137 C -0.1448(4) 0.3369(4) 0.4327(3) 0.0139(9) Uani 1 1 d . . . . .
O131 O -0.0246(3) 0.3246(3) 0.4265(3) 0.0185(7) Uani 1 1 d . . . . .
O132 O -0.2058(3) 0.4438(3) 0.3940(3) 0.0162(6) Uani 1 1 d . . . . .
O133 O -0.4087(3) 0.3388(3) 0.4334(3) 0.0245(8) Uani 1 1 d . . . . .
H133 H -0.3719 0.3983 0.4240 0.037 Uiso 1 1 calc R U . . .
C141 C 0.0751(4) 0.0613(4) 0.7435(4) 0.0206(10) Uani 1 1 d . . . . .
C142 C 0.0938(6) -0.0395(5) 0.7023(5) 0.0285(12) Uani 1 1 d . . . . .
H14A H 0.1550 -0.0381 0.6347 0.034 Uiso 1 1 calc R U . . .
C143 C 0.0208(6) -0.1400(5) 0.7628(5) 0.0348(14) Uani 1 1 d . . . . .
H14B H 0.0306 -0.2052 0.7351 0.042 Uiso 1 1 calc R U . . .
C144 C -0.0665(6) -0.1429(5) 0.8643(5) 0.0348(13) Uani 1 1 d . . . . .
H14C H -0.1145 -0.2113 0.9047 0.042 Uiso 1 1 calc R U . . .
C145 C -0.0848(5) -0.0487(5) 0.9076(4) 0.0303(12) Uani 1 1 d . . . . .
H14D H -0.1440 -0.0537 0.9767 0.036 Uiso 1 1 calc R U . . .
C146 C -0.0138(5) 0.0564(5) 0.8474(4) 0.0245(11) Uani 1 1 d . . . . .
C147 C 0.1491(4) 0.1706(4) 0.6748(4) 0.0160(9) Uani 1 1 d . . . . .
O141 O 0.1268(3) 0.2687(3) 0.7051(3) 0.0188(7) Uani 1 1 d . . . . .
O142 O 0.2342(3) 0.1683(3) 0.5842(3) 0.0197(7) Uani 1 1 d . . . . .
O143 O -0.0355(4) 0.1466(4) 0.8924(3) 0.0337(9) Uani 1 1 d . . . . .
H143 H 0.0025 0.2068 0.8475 0.051 Uiso 1 1 calc R U . . .
O12 O 0.0108(4) 0.4553(4) 0.1733(4) 0.0430(10) Uiso 1 1 d . . . . .
N1 N -0.0712(5) 0.5287(5) 0.1346(4) 0.0322(11) Uiso 1 1 d . . . . .
O11 O -0.0705(6) 0.6402(6) 0.1020(5) 0.0782(17) Uiso 1 1 d . . . . .
C1 C -0.1804(6) 0.4787(6) 0.1306(6) 0.0453(16) Uiso 1 1 d . . . . .
H1A H -0.1674 0.3887 0.1554 0.068 Uiso 1 1 calc R U . . .
H1B H -0.1827 0.5069 0.0573 0.068 Uiso 1 1 calc R U . . .
H1C H -0.2625 0.5079 0.1765 0.068 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 O1 2.092(3) . ?
Bi1 O121 2.233(3) . ?
Bi1 O142 2.303(3) . ?
Bi1 O112 2.418(3) . ?
Bi1 O141 2.631(3) . ?
Bi1 O132 2.714(3) 2_566 ?
Bi1 C147 2.846(5) . ?
Bi2 O1 2.117(3) . ?
Bi2 O1 2.274(3) 2_566 ?
Bi2 O131 2.285(3) . ?
Bi2 O122 2.382(3) . ?
Bi2 O111 2.434(3) . ?
Bi2 O12 3.103(4) . ?
Bi2 Bi2 3.5686(5) 2_566 ?
O1 Bi2 2.274(3) 2_566 ?
C111 C112 1.403(6) . ?
C111 C116 1.420(6) . ?
C111 C117 1.471(6) . ?
C112 C113 1.365(7) . ?
C112 H11A 0.9300 . ?
C113 C114 1.386(7) . ?
C113 H11B 0.9300 . ?
C114 C115 1.374(8) . ?
C114 H11C 0.9300 . ?
C115 C116 1.379(7) . ?
C115 H11D 0.9300 . ?
C116 O113 1.356(6) . ?
C117 O111 1.252(5) . ?
C117 O112 1.286(5) . ?
O113 H113 0.8200 . ?
C121 C122 1.401(6) . ?
C121 C126 1.408(6) . ?
C121 C127 1.477(6) . ?
C122 C123 1.389(7) . ?
C122 H12A 0.9300 . ?
C123 C124 1.383(8) . ?
C123 H12B 0.9300 . ?
C124 C125 1.373(8) . ?
C124 H12C 0.9300 . ?
C125 C126 1.408(6) . ?
C125 H12D 0.9300 . ?
C126 O123 1.346(6) . ?
C127 O122 1.263(5) . ?
C127 O121 1.276(5) . ?
O123 H123 0.8200 . ?
C131 C132 1.402(6) . ?
C131 C136 1.403(6) . ?
C131 C137 1.478(6) . ?
C132 O133 1.376(5) . ?
C132 C133 1.391(7) . ?
C133 C134 1.368(7) . ?
C133 H13A 0.9300 . ?
C134 C135 1.395(7) . ?
C134 H13B 0.9300 . ?
C135 C136 1.381(8) . ?
C135 H13C 0.9300 . ?
C136 H13D 0.9300 . ?
C137 O131 1.263(5) . ?
C137 O132 1.285(5) . ?
O132 Bi1 2.714(3) 2_566 ?
O133 H133 0.8200 . ?
C141 C146 1.403(7) . ?
C141 C142 1.415(7) . ?
C141 C147 1.478(6) . ?
C142 C143 1.383(8) . ?
C142 H14A 0.9300 . ?
C143 C144 1.377(8) . ?
C143 H14B 0.9300 . ?
C144 C145 1.365(8) . ?
C144 H14C 0.9300 . ?
C145 C146 1.411(7) . ?
C145 H14D 0.9300 . ?
C146 O143 1.332(6) . ?
C147 O142 1.267(5) . ?
C147 O141 1.286(5) . ?
O143 H143 0.8200 . ?
O12 N1 1.218(6) . ?
N1 O11 1.197(7) . ?
N1 C1 1.468(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

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
O1 Bi1 O121 93.94(11) . . ?
O1 Bi1 O142 87.37(11) . . ?
O121 Bi1 O142 76.41(12) . . ?
O1 Bi1 O112 84.33(11) . . ?
O121 Bi1 O112 76.20(12) . . ?
O142 Bi1 O112 150.70(11) . . ?
O1 Bi1 O141 73.41(10) . . ?
O121 Bi1 O141 127.30(11) . . ?
O142 Bi1 O141 52.63(10) . . ?
O112 Bi1 O141 147.81(10) . . ?
O1 Bi1 O132 73.51(10) . 2_566 ?
O121 Bi1 O132 150.39(11) . 2_566 ?
O142 Bi1 O132 128.11(10) . 2_566 ?
O112 Bi1 O132 75.95(10) . 2_566 ?
O141 Bi1 O132 75.60(10) . 2_566 ?
O1 Bi1 C147 78.93(12) . . ?
O121 Bi1 C147 101.34(12) . . ?
O142 Bi1 C147 25.84(12) . . ?
O112 Bi1 C147 162.90(11) . . ?
O141 Bi1 C147 26.79(11) . . ?
O132 Bi1 C147 102.30(11) 2_566 . ?
O1 Bi2 O1 71.33(12) . 2_566 ?
O1 Bi2 O131 78.64(11) . . ?
O1 Bi2 O131 86.63(11) 2_566 . ?
O1 Bi2 O122 86.76(11) . . ?
O1 Bi2 O122 156.91(11) 2_566 . ?
O131 Bi2 O122 81.84(12) . . ?
O1 Bi2 O111 83.11(11) . . ?
O1 Bi2 O111 99.94(11) 2_566 . ?
O131 Bi2 O111 157.49(11) . . ?
O122 Bi2 O111 84.10(12) . . ?
O1 Bi2 O12 142.83(12) . . ?
O1 Bi2 O12 126.14(11) 2_566 . ?
O131 Bi2 O12 71.03(12) . . ?
O122 Bi2 O12 68.42(11) . . ?
O111 Bi2 O12 119.41(12) . . ?
O1 Bi2 Bi2 37.13(8) . 2_566 ?
O1 Bi2 Bi2 34.20(7) 2_566 2_566 ?
O131 Bi2 Bi2 81.12(8) . 2_566 ?
O122 Bi2 Bi2 123.54(8) . 2_566 ?
O111 Bi2 Bi2 92.22(8) . 2_566 ?
O12 Bi2 Bi2 148.05(8) . 2_566 ?
Bi1 O1 Bi2 131.77(14) . . ?
Bi1 O1 Bi2 117.34(12) . 2_566 ?
Bi2 O1 Bi2 108.67(12) . 2_566 ?
C112 C111 C116 118.4(4) . . ?
C112 C111 C117 120.3(4) . . ?
C116 C111 C117 121.3(4) . . ?
C113 C112 C111 121.0(5) . . ?
C113 C112 H11A 119.5 . . ?
C111 C112 H11A 119.5 . . ?
C112 C113 C114 120.3(5) . . ?
C112 C113 H11B 119.9 . . ?
C114 C113 H11B 119.9 . . ?
C115 C114 C113 119.8(5) . . ?
C115 C114 H11C 120.1 . . ?
C113 C114 H11C 120.1 . . ?
C114 C115 C116 121.5(5) . . ?
C114 C115 H11D 119.2 . . ?
C116 C115 H11D 119.2 . . ?
O113 C116 C115 119.2(4) . . ?
O113 C116 C111 121.8(4) . . ?
C115 C116 C111 119.0(5) . . ?
O111 C117 O112 123.0(4) . . ?
O111 C117 C111 119.8(4) . . ?
O112 C117 C111 117.3(4) . . ?
C117 O111 Bi2 130.8(3) . . ?
C117 O112 Bi1 138.0(3) . . ?
C116 O113 H113 109.5 . . ?
C122 C121 C126 118.8(4) . . ?
C122 C121 C127 120.1(4) . . ?
C126 C121 C127 121.1(4) . . ?
C123 C122 C121 120.6(5) . . ?
C123 C122 H12A 119.7 . . ?
C121 C122 H12A 119.7 . . ?
C124 C123 C122 119.8(5) . . ?
C124 C123 H12B 120.1 . . ?
C122 C123 H12B 120.1 . . ?
C125 C124 C123 121.2(5) . . ?
C125 C124 H12C 119.4 . . ?
C123 C124 H12C 119.4 . . ?
C124 C125 C126 119.7(5) . . ?
C124 C125 H12D 120.1 . . ?
C126 C125 H12D 120.1 . . ?
O123 C126 C121 124.1(4) . . ?
O123 C126 C125 116.0(5) . . ?
C121 C126 C125 119.9(4) . . ?
O122 C127 O121 123.4(4) . . ?
O122 C127 C121 118.6(4) . . ?
O121 C127 C121 118.0(4) . . ?
C127 O121 Bi1 131.8(3) . . ?
C127 O122 Bi2 141.5(3) . . ?
C126 O123 H123 109.5 . . ?
C132 C131 C136 118.8(4) . . ?
C132 C131 C137 120.9(4) . . ?
C136 C131 C137 120.4(4) . . ?
O133 C132 C133 118.3(4) . . ?
O133 C132 C131 121.5(4) . . ?
C133 C132 C131 120.2(5) . . ?
C134 C133 C132 119.8(5) . . ?
C134 C133 H13A 120.1 . . ?
C132 C133 H13A 120.1 . . ?
C133 C134 C135 121.4(5) . . ?
C133 C134 H13B 119.3 . . ?
C135 C134 H13B 119.3 . . ?
C136 C135 C134 119.1(5) . . ?
C136 C135 H13C 120.5 . . ?
C134 C135 H13C 120.5 . . ?
C135 C136 C131 120.8(5) . . ?
C135 C136 H13D 119.6 . . ?
C131 C136 H13D 119.6 . . ?
O131 C137 O132 122.0(4) . . ?
O131 C137 C131 118.3(4) . . ?
O132 C137 C131 119.7(4) . . ?
C137 O131 Bi2 110.1(3) . . ?
C137 O132 Bi1 127.0(3) . 2_566 ?
C132 O133 H133 109.5 . . ?
C146 C141 C142 119.7(5) . . ?
C146 C141 C147 121.5(4) . . ?
C142 C141 C147 118.8(5) . . ?
C143 C142 C141 119.9(5) . . ?
C143 C142 H14A 120.1 . . ?
C141 C142 H14A 120.1 . . ?
C144 C143 C142 119.6(6) . . ?
C144 C143 H14B 120.2 . . ?
C142 C143 H14B 120.2 . . ?
C145 C144 C143 122.1(5) . . ?
C145 C144 H14C 119.0 . . ?
C143 C144 H14C 119.0 . . ?
C144 C145 C146 119.9(5) . . ?
C144 C145 H14D 120.1 . . ?
C146 C145 H14D 120.1 . . ?
O143 C146 C141 123.3(5) . . ?
O143 C146 C145 117.8(5) . . ?
C141 C146 C145 118.9(5) . . ?
O142 C147 O141 119.6(4) . . ?
O142 C147 C141 119.5(4) . . ?
O141 C147 C141 120.8(4) . . ?
O142 C147 Bi1 52.4(2) . . ?
O141 C147 Bi1 67.2(2) . . ?
C141 C147 Bi1 171.4(3) . . ?
C147 O141 Bi1 86.0(3) . . ?
C147 O142 Bi1 101.7(3) . . ?
C146 O143 H143 109.5 . . ?
N1 O12 Bi2 113.8(3) . . ?
O11 N1 O12 124.0(5) . . ?
O11 N1 C1 117.5(5) . . ?
O12 N1 C1 118.5(5) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

_refine_diff_density_max         2.998
_refine_diff_density_min         -2.235
_refine_diff_density_rms         0.204

_shelxl_version_number           2013-2




_database_code_depnum_ccdc_archive 'CCDC 979171'
