# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_1
_database_code_depnum_ccdc_archive 'CCDC 1578974'
_audit_update_record             
;
2017-10-10 deposited with the CCDC.
2018-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H53 La N8 O8, Ag6 I9'
_chemical_formula_sum            'C26 H53 Ag6 I9 La N8 O8'
_chemical_formula_weight         2533.99

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_space_group_name_Hall           -P1

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

_cell_length_a                   10.533(2)
_cell_length_b                   14.728(3)
_cell_length_c                   20.105(4)
_cell_angle_alpha                79.04(3)
_cell_angle_beta                 81.09(3)
_cell_angle_gamma                89.00(3)
_cell_volume                     3024.8(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    23757
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2290
_exptl_absorpt_coefficient_mu    7.226
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.044
_exptl_absorpt_correction_T_max  0.236
_exptl_absorpt_process_details   
'TEXRAY software (Molecular Structure Corporation, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean None
_diffrn_standards_number         None
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_diffrn_reflns_number            23757
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_av_sigmaI/netI    0.1869
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10591
_reflns_number_gt                7856
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius CAD4 software'
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0778P)²+88.4210P] 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         10591
_refine_ls_number_parameters     509
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0849
_refine_ls_wR_factor_ref         0.2428
_refine_ls_wR_factor_gt          0.2318
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      2.671
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.4482(3) 0.74574(17) 0.24282(13) 0.0401(7) Uani 1 1 d . . .
Ag1 Ag 0.0646(6) 0.9056(4) 0.5285(3) 0.0788(14) Uani 1 1 d . . .
Ag2 Ag -0.0678(6) 0.8768(3) 0.6934(2) 0.0753(14) Uani 1 1 d . . .
Ag3 Ag 0.1419(5) 0.7306(3) 0.6425(2) 0.0712(13) Uani 1 1 d . . .
Ag4 Ag 0.0844(5) 0.6077(3) 0.8002(2) 0.0696(12) Uani 1 1 d . . .
Ag5 Ag -0.1102(5) 0.7578(3) 0.8500(2) 0.0701(13) Uani 1 1 d . . .
Ag6 Ag -0.0528(5) 0.5910(3) 0.9595(2) 0.0717(13) Uani 1 1 d . . .
I1 I 0.0129(4) 1.0534(2) 0.60545(17) 0.0644(10) Uani 1 1 d . . .
I2 I 0.3069(4) 0.8253(3) 0.5294(2) 0.0752(12) Uani 1 1 d . . .
I3 I -0.1154(4) 0.7582(2) 0.6041(2) 0.0591(9) Uani 1 1 d . . .
I4 I 0.1475(3) 0.8069(2) 0.76622(16) 0.0497(8) Uani 1 1 d . . .
I5 I -0.2853(4) 0.8820(2) 0.7936(2) 0.0661(10) Uani 1 1 d . . .
I6 I 0.1993(4) 0.5434(2) 0.68265(18) 0.0585(9) Uani 1 1 d . . .
I7 I -0.0644(6) 0.7748(3) 0.9819(2) 0.0863(15) Uani 1 1 d . . .
I8 I 0.1975(4) 0.5173(3) 0.91881(17) 0.0627(10) Uani 1 1 d . . .
I9 I -0.1833(3) 0.5730(2) 0.84042(18) 0.0538(8) Uani 1 1 d . . .
N1 N 0.177(4) 0.643(3) 0.3578(19) 0.047(9) Uani 1 1 d . . .
N2 N 0.464(5) 0.992(3) 0.355(2) 0.057(11) Uani 1 1 d . . .
N3 N 0.100(5) 0.913(3) 0.163(3) 0.068(13) Uani 1 1 d . . .
N4 N 0.629(7) 1.016(4) 0.099(3) 0.16(4) Uani 1 1 d DU . .
N5 N 0.467(6) 0.673(3) 0.030(2) 0.069(13) Uani 1 1 d . . .
N6 N 0.893(4) 0.699(3) 0.219(2) 0.049(9) Uani 1 1 d . . .
N7 N 0.473(4) 0.421(3) 0.267(2) 0.049(9) Uani 1 1 d . . .
N8 N 0.627(5) 0.672(5) 0.436(2) 0.13(3) Uani 1 1 d D . .
O1 O 0.231(3) 0.704(2) 0.3035(17) 0.051(8) Uani 1 1 d . . .
O2 O 0.435(5) 0.876(3) 0.300(3) 0.098(16) Uani 1 1 d . . .
O3 O 0.288(4) 0.837(2) 0.1790(17) 0.057(9) Uani 1 1 d . . .
O4 O 0.569(6) 0.870(3) 0.155(3) 0.11(2) Uani 1 1 d U . .
O5 O 0.477(7) 0.698(4) 0.132(2) 0.12(2) Uani 1 1 d . . .
O6 O 0.677(4) 0.719(3) 0.237(3) 0.090(14) Uani 1 1 d . . .
O7 O 0.442(5) 0.574(2) 0.265(2) 0.079(13) Uani 1 1 d . . .
O8 O 0.486(5) 0.692(4) 0.363(2) 0.083(15) Uani 1 1 d U . .
C1 C 0.139(4) 0.563(3) 0.351(2) 0.042(10) Uani 1 1 d . . .
H1 H 0.1538 0.5455 0.3086 0.050 Uiso 1 1 calc R . .
C2 C 0.075(5) 0.502(3) 0.408(2) 0.048(11) Uani 1 1 d . . .
H2 H 0.0564 0.4422 0.4039 0.057 Uiso 1 1 calc R . .
C3 C 0.040(5) 0.532(3) 0.470(2) 0.045(11) Uani 1 1 d . . .
C4 C 0.085(6) 0.615(4) 0.474(3) 0.072(19) Uani 1 1 d . . .
H4 H 0.0708 0.6349 0.5160 0.087 Uiso 1 1 calc R . .
C5 C 0.154(6) 0.673(4) 0.417(3) 0.064(15) Uani 1 1 d . . .
H5 H 0.1822 0.7312 0.4196 0.077 Uiso 1 1 calc R . .
C6 C 0.391(6) 0.934(4) 0.338(2) 0.058(14) Uani 1 1 d . . .
H6 H 0.3026 0.9344 0.3535 0.070 Uiso 1 1 calc R . .
C7 C 0.593(9) 1.000(10) 0.337(7) 0.21(8) Uani 1 1 d . . .
H7A H 0.6328 0.9890 0.3780 0.311 Uiso 1 1 calc R . .
H7B H 0.6157 1.0607 0.3117 0.311 Uiso 1 1 calc R . .
H7C H 0.6226 0.9548 0.3098 0.311 Uiso 1 1 calc R . .
C8 C 0.400(9) 1.059(5) 0.397(4) 0.10(3) Uani 1 1 d . . .
H8A H 0.3227 1.0810 0.3807 0.148 Uiso 1 1 calc R . .
H8B H 0.4575 1.1103 0.3941 0.148 Uiso 1 1 calc R . .
H8C H 0.3803 1.0283 0.4444 0.148 Uiso 1 1 calc R . .
C9 C 0.185(7) 0.878(4) 0.202(3) 0.071(17) Uani 1 1 d . . .
H9 H 0.1701 0.8824 0.2477 0.086 Uiso 1 1 calc R . .
C10 C 0.117(10) 0.913(7) 0.091(4) 0.12(3) Uani 1 1 d . . .
H10A H 0.0447 0.9416 0.0721 0.183 Uiso 1 1 calc R . .
H10B H 0.1230 0.8500 0.0840 0.183 Uiso 1 1 calc R . .
H10C H 0.1941 0.9460 0.0689 0.183 Uiso 1 1 calc R . .
C11 C -0.015(7) 0.962(5) 0.187(4) 0.10(2) Uani 1 1 d . . .
H11A H -0.0613 0.9249 0.2276 0.143 Uiso 1 1 calc R . .
H11B H -0.0693 0.9734 0.1519 0.143 Uiso 1 1 calc R . .
H11C H 0.0092 1.0199 0.1969 0.143 Uiso 1 1 calc R . .
C12 C 0.567(10) 0.941(6) 0.150(5) 0.16(5) Uani 1 1 d DU . .
H12 H 0.5135 0.9603 0.1855 0.188 Uiso 1 1 calc R . .
C13 C 0.675(5) 0.988(3) 0.032(2) 0.049(11) Uiso 1 1 d D . .
H13A H 0.7150 1.0399 0.0004 0.073 Uiso 1 1 calc R . .
H13B H 0.6030 0.9667 0.0149 0.073 Uiso 1 1 calc R . .
H13C H 0.7354 0.9389 0.0388 0.073 Uiso 1 1 calc R . .
C14 C 0.659(16) 1.113(6) 0.096(9) 0.25(8) Uiso 1 1 d D . .
H14A H 0.6365 1.1275 0.1407 0.369 Uiso 1 1 calc R . .
H14B H 0.6100 1.1508 0.0648 0.369 Uiso 1 1 calc R . .
H14C H 0.7487 1.1241 0.0802 0.369 Uiso 1 1 calc R . .
C15 C 0.531(10) 0.693(5) 0.073(3) 0.11(3) Uani 1 1 d . . .
H15 H 0.6194 0.7034 0.0611 0.126 Uiso 1 1 calc R . .
C16 C 0.522(11) 0.646(9) -0.033(4) 0.17(5) Uani 1 1 d . . .
H16A H 0.5233 0.6976 -0.0698 0.254 Uiso 1 1 calc R . .
H16B H 0.4708 0.5967 -0.0406 0.254 Uiso 1 1 calc R . .
H16C H 0.6079 0.6247 -0.0297 0.254 Uiso 1 1 calc R . .
C17 C 0.332(11) 0.659(8) 0.045(6) 0.15(4) Uiso 1 1 d . . .
H17A H 0.3015 0.6448 0.0056 0.221 Uiso 1 1 calc R . .
H17B H 0.2913 0.7140 0.0565 0.221 Uiso 1 1 calc R . .
H17C H 0.3118 0.6084 0.0830 0.221 Uiso 1 1 calc R . .
C18 C 0.781(6) 0.698(4) 0.202(3) 0.070(16) Uani 1 1 d . . .
H18 H 0.7750 0.6805 0.1601 0.084 Uiso 1 1 calc R . .
C19 C 1.005(5) 0.669(4) 0.180(3) 0.073(17) Uani 1 1 d . . .
H19A H 0.9849 0.6139 0.1647 0.109 Uiso 1 1 calc R . .
H19B H 1.0709 0.6561 0.2085 0.109 Uiso 1 1 calc R . .
H19C H 1.0341 0.7166 0.1414 0.109 Uiso 1 1 calc R . .
C20 C 0.904(7) 0.726(5) 0.284(3) 0.084(19) Uani 1 1 d . . .
H20A H 0.8640 0.7844 0.2864 0.127 Uiso 1 1 calc R . .
H20B H 0.9938 0.7309 0.2881 0.127 Uiso 1 1 calc R . .
H20C H 0.8635 0.6798 0.3215 0.127 Uiso 1 1 calc R . .
C21 C 0.479(6) 0.509(3) 0.234(3) 0.068(16) Uani 1 1 d . . .
H21 H 0.5121 0.5231 0.1871 0.082 Uiso 1 1 calc R . .
C22 C 0.510(8) 0.347(4) 0.233(4) 0.09(2) Uani 1 1 d . . .
H22A H 0.5379 0.3702 0.1854 0.139 Uiso 1 1 calc R . .
H22B H 0.4378 0.3055 0.2386 0.139 Uiso 1 1 calc R . .
H22C H 0.5787 0.3142 0.2531 0.139 Uiso 1 1 calc R . .
C23 C 0.427(10) 0.400(5) 0.339(4) 0.12(3) Uani 1 1 d . . .
H23A H 0.4759 0.4349 0.3624 0.174 Uiso 1 1 calc R . .
H23B H 0.4361 0.3353 0.3559 0.174 Uiso 1 1 calc R . .
H23C H 0.3378 0.4162 0.3476 0.174 Uiso 1 1 calc R . .
C24 C 0.550(8) 0.645(9) 0.389(4) 0.16(4) Uani 1 1 d DU . .
H24 H 0.5574 0.5853 0.3799 0.188 Uiso 1 1 calc R . .
C25 C 0.636(15) 0.768(7) 0.449(7) 0.21(7) Uiso 1 1 d D . .
H25A H 0.5899 0.8086 0.4177 0.322 Uiso 1 1 calc R . .
H25B H 0.7243 0.7870 0.4411 0.322 Uiso 1 1 calc R . .
H25C H 0.5986 0.7698 0.4951 0.322 Uiso 1 1 calc R . .
C26 C 0.713(7) 0.617(5) 0.479(4) 0.10(2) Uiso 1 1 d D . .
H26A H 0.7990 0.6422 0.4655 0.149 Uiso 1 1 calc R . .
H26B H 0.7122 0.5542 0.4736 0.149 Uiso 1 1 calc R . .
H26C H 0.6848 0.6206 0.5264 0.149 Uiso 1 1 calc R . .


_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
La1 O2 2.42(3) . ?
La1 O6 2.42(4) . ?
La1 O5 2.44(4) . ?
La1 O1 2.45(3) . ?
La1 O7 2.49(4) . ?
La1 O8 2.49(4) . ?
La1 O3 2.50(3) . ?
La1 O4 2.50(5) . ?
Ag1 I2 2.796(8) . ?
Ag1 I1 2.886(6) 2_576 ?
Ag1 I1 2.898(6) . ?
Ag1 I3 2.934(7) . ?
Ag1 Ag1 3.168(10) 2_576 ?
Ag1 Ag3 3.290(7) . ?
Ag1 Ag2 3.341(7) . ?
Ag2 I5 2.817(7) . ?
Ag2 I3 2.833(6) . ?
Ag2 I1 2.912(6) . ?
Ag2 I4 2.953(6) . ?
Ag2 Ag3 3.246(7) . ?
Ag2 Ag5 3.267(7) . ?
Ag3 I2 2.791(7) . ?
Ag3 I6 2.804(6) . ?
Ag3 I4 2.927(6) . ?
Ag3 I3 2.932(7) . ?
Ag3 Ag4 3.309(7) . ?
Ag4 I6 2.805(6) . ?
Ag4 I9 2.838(6) . ?
Ag4 I8 2.916(6) . ?
Ag4 I4 2.946(6) . ?
Ag4 Ag5 3.184(7) . ?
Ag4 Ag6 3.270(7) . ?
Ag5 I5 2.788(6) . ?
Ag5 I7 2.826(6) . ?
Ag5 I9 2.890(6) . ?
Ag5 I4 2.986(6) . ?
Ag5 Ag6 3.091(6) . ?
Ag6 I7 2.824(6) . ?
Ag6 I8 2.881(6) 2_567 ?
Ag6 I8 2.893(6) . ?
Ag6 I9 2.994(6) . ?
Ag6 Ag6 3.143(9) 2_567 ?
I1 Ag1 2.886(6) 2_576 ?
I8 Ag6 2.881(6) 2_567 ?
N1 C1 1.29(6) . ?
N1 C5 1.33(6) . ?
N1 O1 1.34(5) . ?
N2 C6 1.29(6) . ?
N2 C7 1.35(10) . ?
N2 C8 1.50(7) . ?
N3 C9 1.31(8) . ?
N3 C10 1.42(8) . ?
N3 C11 1.46(8) . ?
N4 C12 1.44(5) . ?
N4 C14 1.46(5) . ?
N4 C13 1.48(4) . ?
N5 C15 1.24(9) . ?
N5 C17 1.42(12) . ?
N5 C16 1.44(8) . ?
N6 C18 1.28(8) . ?
N6 C19 1.42(7) . ?
N6 C20 1.47(8) . ?
N7 C21 1.34(6) . ?
N7 C22 1.41(6) . ?
N7 C23 1.44(8) . ?
N8 C24 1.45(5) . ?
N8 C26 1.47(4) . ?
N8 C25 1.49(5) . ?
O2 C6 1.28(6) . ?
O3 C9 1.29(8) . ?
O4 C12 1.03(9) . ?
O5 C15 1.25(8) . ?
O6 C18 1.28(7) . ?
O7 C21 1.26(6) . ?
O8 C24 1.08(12) . ?
C1 C2 1.39(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.41(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.34(7) . ?
C3 C3 1.53(9) 2_566 ?
C4 C5 1.41(7) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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
O2 La1 O6 98.1(18) . . ?
O2 La1 O5 145.2(18) . . ?
O6 La1 O5 84(2) . . ?
O2 La1 O1 86.6(15) . . ?
O6 La1 O1 147.6(15) . . ?
O5 La1 O1 109.6(19) . . ?
O2 La1 O7 142.5(16) . . ?
O6 La1 O7 81.8(17) . . ?
O5 La1 O7 72.4(16) . . ?
O1 La1 O7 75.5(13) . . ?
O2 La1 O8 70.7(17) . . ?
O6 La1 O8 73.9(17) . . ?
O5 La1 O8 141.5(17) . . ?
O1 La1 O8 77.5(14) . . ?
O7 La1 O8 73.3(16) . . ?
O2 La1 O3 82.1(16) . . ?
O6 La1 O3 141.7(16) . . ?
O5 La1 O3 75.2(16) . . ?
O1 La1 O3 70.6(12) . . ?
O7 La1 O3 120.6(15) . . ?
O8 La1 O3 139.0(13) . . ?
O2 La1 O4 77.2(19) . . ?
O6 La1 O4 70.3(18) . . ?
O5 La1 O4 71(2) . . ?
O1 La1 O4 141.4(15) . . ?
O7 La1 O4 135.4(16) . . ?
O8 La1 O4 127(2) . . ?
O3 La1 O4 72.5(17) . . ?
I2 Ag1 I1 113.8(2) . 2_576 ?
I2 Ag1 I1 116.1(2) . . ?
I1 Ag1 I1 113.59(19) 2_576 . ?
I2 Ag1 I3 104.5(2) . . ?
I1 Ag1 I3 103.4(2) 2_576 . ?
I1 Ag1 I3 103.5(2) . . ?
I2 Ag1 Ag1 140.4(3) . 2_576 ?
I1 Ag1 Ag1 56.98(17) 2_576 2_576 ?
I1 Ag1 Ag1 56.61(17) . 2_576 ?
I3 Ag1 Ag1 115.1(3) . 2_576 ?
I2 Ag1 Ag3 53.86(16) . . ?
I1 Ag1 Ag3 141.2(2) 2_576 . ?
I1 Ag1 Ag3 103.74(18) . . ?
I3 Ag1 Ag3 55.87(15) . . ?
Ag1 Ag1 Ag3 158.0(3) 2_576 . ?
I2 Ag1 Ag2 105.1(2) . . ?
I1 Ag1 Ag2 139.2(2) 2_576 . ?
I1 Ag1 Ag2 55.08(14) . . ?
I3 Ag1 Ag2 53.19(14) . . ?
Ag1 Ag1 Ag2 99.5(2) 2_576 . ?
Ag3 Ag1 Ag2 58.61(15) . . ?
I5 Ag2 I3 110.2(2) . . ?
I5 Ag2 I1 115.6(2) . . ?
I3 Ag2 I1 105.76(18) . . ?
I5 Ag2 I4 107.23(19) . . ?
I3 Ag2 I4 110.35(19) . . ?
I1 Ag2 I4 107.7(2) . . ?
I5 Ag2 Ag3 139.8(2) . . ?
I3 Ag2 Ag3 57.20(15) . . ?
I1 Ag2 Ag3 104.5(2) . . ?
I4 Ag2 Ag3 56.10(14) . . ?
I5 Ag2 Ag5 53.92(15) . . ?
I3 Ag2 Ag5 108.3(2) . . ?
I1 Ag2 Ag5 145.8(2) . . ?
I4 Ag2 Ag5 57.12(15) . . ?
Ag3 Ag2 Ag5 91.53(17) . . ?
I5 Ag2 Ag1 149.7(2) . . ?
I3 Ag2 Ag1 56.02(15) . . ?
I1 Ag2 Ag1 54.71(14) . . ?
I4 Ag2 Ag1 103.0(2) . . ?
Ag3 Ag2 Ag1 59.90(15) . . ?
Ag5 Ag2 Ag1 151.3(2) . . ?
I2 Ag3 I6 114.8(2) . . ?
I2 Ag3 I4 112.5(2) . . ?
I6 Ag3 I4 103.67(17) . . ?
I2 Ag3 I3 104.67(19) . . ?
I6 Ag3 I3 112.9(2) . . ?
I4 Ag3 I3 108.35(19) . . ?
I2 Ag3 Ag2 107.7(2) . . ?
I6 Ag3 Ag2 137.4(2) . . ?
I4 Ag3 Ag2 56.89(14) . . ?
I3 Ag3 Ag2 54.30(14) . . ?
I2 Ag3 Ag1 53.99(17) . . ?
I6 Ag3 Ag1 151.4(2) . . ?
I4 Ag3 Ag1 104.85(17) . . ?
I3 Ag3 Ag1 55.92(15) . . ?
Ag2 Ag3 Ag1 61.49(15) . . ?
I2 Ag3 Ag4 152.1(2) . . ?
I6 Ag3 Ag4 53.87(14) . . ?
I4 Ag3 Ag4 55.99(13) . . ?
I3 Ag3 Ag4 103.2(2) . . ?
Ag2 Ag3 Ag4 87.35(17) . . ?
Ag1 Ag3 Ag4 148.5(2) . . ?
I6 Ag4 I9 116.4(2) . . ?
I6 Ag4 I8 110.02(19) . . ?
I9 Ag4 I8 104.13(18) . . ?
I6 Ag4 I4 103.13(17) . . ?
I9 Ag4 I4 112.34(18) . . ?
I8 Ag4 I4 111.0(2) . . ?
I6 Ag4 Ag5 142.6(2) . . ?
I9 Ag4 Ag5 57.01(15) . . ?
I8 Ag4 Ag5 107.09(18) . . ?
I4 Ag4 Ag5 58.15(14) . . ?
I6 Ag4 Ag6 156.4(2) . . ?
I9 Ag4 Ag6 58.20(15) . . ?
I8 Ag4 Ag6 55.42(14) . . ?
I4 Ag4 Ag6 99.83(17) . . ?
Ag5 Ag4 Ag6 57.21(14) . . ?
I6 Ag4 Ag3 53.83(13) . . ?
I9 Ag4 Ag3 110.2(2) . . ?
I8 Ag4 Ag3 145.6(2) . . ?
I4 Ag4 Ag3 55.43(13) . . ?
Ag5 Ag4 Ag3 91.88(17) . . ?
Ag6 Ag4 Ag3 148.88(19) . . ?
I5 Ag5 I7 115.6(2) . . ?
I5 Ag5 I9 108.6(2) . . ?
I7 Ag5 I9 113.83(18) . . ?
I5 Ag5 I4 107.11(18) . . ?
I7 Ag5 I4 101.5(2) . . ?
I9 Ag5 I4 109.71(18) . . ?
I5 Ag5 Ag6 149.8(2) . . ?
I7 Ag5 Ag6 56.82(15) . . ?
I9 Ag5 Ag6 59.98(15) . . ?
I4 Ag5 Ag6 103.12(19) . . ?
I5 Ag5 Ag4 137.1(2) . . ?
I7 Ag5 Ag4 107.0(2) . . ?
I9 Ag5 Ag4 55.46(14) . . ?
I4 Ag5 Ag4 56.94(14) . . ?
Ag6 Ag5 Ag4 62.80(15) . . ?
I5 Ag5 Ag2 54.77(15) . . ?
I7 Ag5 Ag2 139.3(2) . . ?
I9 Ag5 Ag2 106.15(18) . . ?
I4 Ag5 Ag2 56.15(15) . . ?
Ag6 Ag5 Ag2 151.9(2) . . ?
Ag4 Ag5 Ag2 89.12(17) . . ?
I7 Ag6 I8 105.2(2) . 2_567 ?
I7 Ag6 I8 117.9(2) . . ?
I8 Ag6 I8 114.04(17) 2_567 . ?
I7 Ag6 I9 110.75(19) . . ?
I8 Ag6 I9 107.9(2) 2_567 . ?
I8 Ag6 I9 100.86(17) . . ?
I7 Ag6 Ag5 56.86(14) . . ?
I8 Ag6 Ag5 135.3(2) 2_567 . ?
I8 Ag6 Ag5 110.19(19) . . ?
I9 Ag6 Ag5 56.69(14) . . ?
I7 Ag6 Ag6 132.1(3) . 2_567 ?
I8 Ag6 Ag6 57.21(17) 2_567 2_567 ?
I8 Ag6 Ag6 56.84(17) . 2_567 ?
I9 Ag6 Ag6 117.0(2) . 2_567 ?
Ag5 Ag6 Ag6 165.8(3) . 2_567 ?
I7 Ag6 Ag4 104.75(19) . . ?
I8 Ag6 Ag4 149.2(2) 2_567 . ?
I8 Ag6 Ag4 56.07(14) . . ?
I9 Ag6 Ag4 53.67(14) . . ?
Ag5 Ag6 Ag4 60.00(15) . . ?
Ag6 Ag6 Ag4 105.9(2) 2_567 . ?
Ag1 I1 Ag1 66.41(19) 2_576 . ?
Ag1 I1 Ag2 118.0(2) 2_576 . ?
Ag1 I1 Ag2 70.21(16) . . ?
Ag3 I2 Ag1 72.15(19) . . ?
Ag2 I3 Ag3 68.49(17) . . ?
Ag2 I3 Ag1 70.78(17) . . ?
Ag3 I3 Ag1 68.21(17) . . ?
Ag3 I4 Ag4 68.57(15) . . ?
Ag3 I4 Ag2 67.01(15) . . ?
Ag4 I4 Ag2 100.22(18) . . ?
Ag3 I4 Ag5 104.21(18) . . ?
Ag4 I4 Ag5 64.91(15) . . ?
Ag2 I4 Ag5 66.74(16) . . ?
Ag5 I5 Ag2 71.30(17) . . ?
Ag3 I6 Ag4 72.30(16) . . ?
Ag6 I7 Ag5 66.33(16) . . ?
Ag6 I8 Ag6 65.96(17) 2_567 . ?
Ag6 I8 Ag4 124.0(2) 2_567 . ?
Ag6 I8 Ag4 68.51(15) . . ?
Ag4 I9 Ag5 67.52(16) . . ?
Ag4 I9 Ag6 68.13(16) . . ?
Ag5 I9 Ag6 63.34(15) . . ?
C1 N1 C5 123(4) . . ?
C1 N1 O1 121(4) . . ?
C5 N1 O1 116(4) . . ?
C6 N2 C7 126(6) . . ?
C6 N2 C8 117(6) . . ?
C7 N2 C8 117(6) . . ?
C9 N3 C10 122(6) . . ?
C9 N3 C11 124(6) . . ?
C10 N3 C11 113(6) . . ?
C12 N4 C14 136(9) . . ?
C12 N4 C13 113(6) . . ?
C14 N4 C13 111(8) . . ?
C15 N5 C17 123(7) . . ?
C15 N5 C16 124(8) . . ?
C17 N5 C16 112(7) . . ?
C18 N6 C19 123(5) . . ?
C18 N6 C20 119(5) . . ?
C19 N6 C20 118(5) . . ?
C21 N7 C22 122(5) . . ?
C21 N7 C23 120(5) . . ?
C22 N7 C23 118(5) . . ?
C24 N8 C26 131(9) . . ?
C24 N8 C25 124(9) . . ?
C26 N8 C25 105(8) . . ?
N1 O1 La1 137(3) . . ?
C6 O2 La1 161(5) . . ?
C9 O3 La1 130(3) . . ?
C12 O4 La1 130(6) . . ?
C15 O5 La1 157(7) . . ?
C18 O6 La1 147(5) . . ?
C21 O7 La1 139(4) . . ?
C24 O8 La1 136(5) . . ?
N1 C1 C2 120(4) . . ?
N1 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
C1 C2 C3 120(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 117(4) . . ?
C4 C3 C3 124(5) . 2_566 ?
C2 C3 C3 119(5) . 2_566 ?
C3 C4 C5 121(4) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
N1 C5 C4 119(5) . . ?
N1 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
O2 C6 N2 122(6) . . ?
O2 C6 H6 119.1 . . ?
N2 C6 H6 119.1 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 N3 123(6) . . ?
O3 C9 H9 118.4 . . ?
N3 C9 H9 118.4 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 N4 133(8) . . ?
O4 C12 H12 113.4 . . ?
N4 C12 H12 113.4 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 O5 120(10) . . ?
N5 C15 H15 120.2 . . ?
O5 C15 H15 120.2 . . ?
N5 C16 H16A 109.5 . . ?
N5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 H17A 109.5 . . ?
N5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C18 O6 125(6) . . ?
N6 C18 H18 117.5 . . ?
O6 C18 H18 117.5 . . ?
N6 C19 H19A 109.5 . . ?
N6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O7 C21 N7 121(6) . . ?
O7 C21 H21 119.6 . . ?
N7 C21 H21 119.6 . . ?
N7 C22 H22A 109.5 . . ?
N7 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N7 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C23 H23A 109.5 . . ?
N7 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N7 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O8 C24 N8 122(10) . . ?
O8 C24 H24 118.9 . . ?
N8 C24 H24 118.9 . . ?
N8 C25 H25A 109.5 . . ?
N8 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N8 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N8 C26 H26A 109.5 . . ?
N8 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N8 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.463
_refine_diff_density_min         -4.661
_refine_diff_density_rms         0.337
####################################################################### 
# 
# 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_p2(1)(n)
_database_code_depnum_ccdc_archive 'CCDC 1578981'
_audit_update_record             
;
2017-12-15 deposited with the CCDC.
2018-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H50 Er N8 O8, Bi2 I9'
_chemical_formula_sum            'C28 H50 Bi2 Er I9 N8 O8'
_chemical_formula_weight         2354.08

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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P

loop_
_symmetry_equiv_pos_as_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                   13.2935(14)
_cell_length_b                   31.479(3)
_cell_length_c                   13.6059(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.060(3)
_cell_angle_gamma                90.00
_cell_volume                     5685.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5821
_cell_measurement_theta_min      1.63
_cell_measurement_theta_max      25.14

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4196
_exptl_absorpt_coefficient_mu    12.568
_exptl_absorpt_correction_type   None
_exptl_absorpt_correction_T_min  1.63
_exptl_absorpt_correction_T_max  25.14
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean None
_diffrn_standards_number         None
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_diffrn_reflns_number            18710
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         25.14
_reflns_number_total             10164
_reflns_number_gt                7890
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0588P)²+76.9314P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9875
_refine_ls_number_parameters     517
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1313
_refine_ls_wR_factor_gt          0.1238
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.28469(4) 0.149784(15) 0.48782(3) 0.03092(13) Uani 1 1 d . . .
Bi2 Bi 0.00203(4) 0.126284(16) 0.59006(3) 0.03204(13) Uani 1 1 d . . .
Rr1 Er -0.32689(4) 0.09797(2) 0.05836(4) 0.03742(16) Uani 1 1 d . . .
I1 I 0.46108(8) 0.09139(3) 0.47440(7) 0.0486(2) Uani 1 1 d . . .
I2 I 0.12334(7) 0.07976(3) 0.41148(6) 0.0431(2) Uani 1 1 d . . .
I3 I -0.08283(8) 0.04714(3) 0.66622(7) 0.0458(2) Uani 1 1 d . . .
I4 I 0.22487(7) 0.11017(4) 0.69717(7) 0.0558(3) Uani 1 1 d . . .
I5 I 0.32036(8) 0.17950(3) 0.28706(7) 0.0519(3) Uani 1 1 d . . .
I6 I 0.09652(8) 0.20993(3) 0.49461(8) 0.0504(3) Uani 1 1 d . . .
I7 I -0.18304(8) 0.14154(4) 0.46851(8) 0.0609(3) Uani 1 1 d . . .
I8 I -0.04713(9) 0.17694(4) 0.76087(8) 0.0626(3) Uani 1 1 d . . .
I9 I 0.40006(9) 0.21894(4) 0.58683(10) 0.0752(4) Uani 1 1 d . . .
O1 O -0.4687(6) 0.0570(3) 0.1231(6) 0.036(2) Uani 1 1 d . . .
O2 O -0.4810(8) 0.1381(3) 0.0067(7) 0.051(3) Uani 1 1 d . . .
O3 O -0.3633(8) 0.1436(4) 0.1922(8) 0.057(3) Uani 1 1 d . . .
O4 O -0.1691(8) 0.1351(4) 0.1066(8) 0.057(3) Uani 1 1 d . . .
O5 O -0.2633(7) 0.0543(3) 0.1967(7) 0.043(2) Uani 1 1 d . . .
O6 O -0.1913(6) 0.0548(3) -0.0094(6) 0.036(2) Uani 1 1 d . . .
O7 O -0.2893(10) 0.1412(5) 0.9211(10) 0.080(4) Uani 1 1 d . . .
O8 O 0.6057(6) 0.0545(3) 0.9219(6) 0.036(2) Uani 1 1 d . . .
N1 N -0.5667(7) 0.0589(3) 0.1017(7) 0.031(2) Uani 1 1 d . . .
N2 N -0.5977(10) 0.1891(4) -0.0167(9) 0.050(3) Uani 1 1 d . . .
N3 N -0.3664(9) 0.1989(4) 0.2965(8) 0.040(3) Uani 1 1 d . . .
N4 N -0.0159(12) 0.1654(4) 0.1205(15) 0.078(5) Uani 1 1 d . . .
N5 N -0.2543(8) 0.0278(3) 0.3511(7) 0.030(2) Uani 1 1 d . . .
N6 N -1.0904(7) 0.0560(3) 0.0089(7) 0.031(2) Uani 1 1 d . . .
N7 N -0.3273(10) 0.1776(4) 0.7815(9) 0.047(3) Uani 1 1 d . . .
N8 N 0.5817(8) 0.0349(3) 0.7631(6) 0.031(2) Uani 1 1 d . . .
C1 C -0.6065(10) 0.0466(5) 0.0142(9) 0.042(3) Uani 1 1 d . . .
H1 H -0.5635 0.0379 -0.0337 0.051 Uiso 1 1 calc R . .
C2 C -0.7072(9) 0.0461(5) -0.0076(9) 0.039(3) Uani 1 1 d . . .
H2 H -0.7322 0.0369 -0.0691 0.047 Uiso 1 1 calc R . .
C3 C -0.7738(8) 0.0597(4) 0.0628(8) 0.024(2) Uani 1 1 d . . .
C4 C -0.8836(8) 0.0586(4) 0.0423(8) 0.025(2) Uani 1 1 d . . .
C5 C -0.9298(10) 0.0690(5) -0.0474(9) 0.037(3) Uani 1 1 d . . .
H5 H -0.8902 0.0762 -0.0991 0.044 Uiso 1 1 calc R . .
C6 C -1.0332(9) 0.0690(5) -0.0627(9) 0.035(3) Uani 1 1 d . . .
H6 H -1.0628 0.0781 -0.1225 0.042 Uiso 1 1 calc R . .
C7 C -1.0491(10) 0.0453(5) 0.0975(9) 0.039(3) Uani 1 1 d . . .
H7 H -1.0903 0.0366 0.1469 0.046 Uiso 1 1 calc R . .
C8 C -0.9473(9) 0.0469(5) 0.1158(9) 0.040(3) Uani 1 1 d . . .
H8 H -0.9200 0.0401 0.1781 0.048 Uiso 1 1 calc R . .
C9 C -0.7311(9) 0.0726(4) 0.1506(9) 0.034(3) Uani 1 1 d . . .
H9 H -0.7726 0.0818 0.1992 0.041 Uiso 1 1 calc R . .
C10 C -0.6274(9) 0.0727(4) 0.1700(9) 0.033(3) Uani 1 1 d . . .
H10 H -0.6003 0.0823 0.2304 0.040 Uiso 1 1 calc R . .
C11 C -0.5258(12) 0.1691(5) 0.0338(11) 0.053(4) Uani 1 1 d . . .
H11 H -0.5073 0.1797 0.0961 0.063 Uiso 1 1 calc R . .
C12 C -0.626(4) 0.1760(12) -0.108(3) 0.26(3) Uani 1 1 d . . .
H12A H -0.5680 0.1646 -0.1391 0.388 Uiso 1 1 calc R . .
H12B H -0.6521 0.1996 -0.1462 0.388 Uiso 1 1 calc R . .
H12C H -0.6762 0.1544 -0.1051 0.388 Uiso 1 1 calc R . .
C13 C -0.6501(14) 0.2257(6) 0.0195(14) 0.069(5) Uani 1 1 d . . .
H13A H -0.7192 0.2185 0.0281 0.104 Uiso 1 1 calc R . .
H13B H -0.6470 0.2485 -0.0271 0.104 Uiso 1 1 calc R . .
H13C H -0.6188 0.2345 0.0814 0.104 Uiso 1 1 calc R . .
C14 C -0.3873(10) 0.1597(5) 0.2683(11) 0.045(3) Uani 1 1 d . . .
H14 H -0.4236 0.1430 0.3103 0.054 Uiso 1 1 calc R . .
C15 C -0.4001(14) 0.2164(6) 0.3872(11) 0.062(5) Uani 1 1 d . . .
H15A H -0.4545 0.1995 0.4096 0.093 Uiso 1 1 calc R . .
H15B H -0.4229 0.2450 0.3761 0.093 Uiso 1 1 calc R . .
H15C H -0.3454 0.2163 0.4362 0.093 Uiso 1 1 calc R . .
C16 C -0.307(2) 0.2253(6) 0.2358(16) 0.096(8) Uani 1 1 d . . .
H16A H -0.2395 0.2141 0.2353 0.144 Uiso 1 1 calc R . .
H16B H -0.3044 0.2536 0.2617 0.144 Uiso 1 1 calc R . .
H16C H -0.3361 0.2257 0.1698 0.144 Uiso 1 1 calc R . .
C17 C -0.1023(17) 0.1527(7) 0.0721(14) 0.074(6) Uani 1 1 d . . .
H17 H -0.1090 0.1585 0.0050 0.089 Uiso 1 1 calc R . .
C18 C 0.0653(18) 0.1820(8) 0.0648(17) 0.091(7) Uani 1 1 d . . .
H18A H 0.1196 0.1619 0.0660 0.137 Uiso 1 1 calc R . .
H18B H 0.0888 0.2083 0.0936 0.137 Uiso 1 1 calc R . .
H18C H 0.0412 0.1869 -0.0020 0.137 Uiso 1 1 calc R . .
C19 C -0.007(2) 0.1670(11) 0.223(2) 0.129(11) Uani 1 1 d . . .
H19A H -0.0030 0.1961 0.2436 0.193 Uiso 1 1 calc R . .
H19B H 0.0524 0.1521 0.2458 0.193 Uiso 1 1 calc R . .
H19C H -0.0653 0.1540 0.2490 0.193 Uiso 1 1 calc R . .
C20 C -0.2998(10) 0.0466(4) 0.2784(9) 0.035(3) Uani 1 1 d . . .
H20 H -0.3656 0.0555 0.2864 0.042 Uiso 1 1 calc R . .
C21 C -0.1446(12) 0.0169(8) 0.3484(13) 0.080(7) Uani 1 1 d . . .
H21A H -0.1338 0.0001 0.2910 0.120 Uiso 1 1 calc R . .
H21B H -0.1240 0.0011 0.4063 0.120 Uiso 1 1 calc R . .
H21C H -0.1057 0.0426 0.3462 0.120 Uiso 1 1 calc R . .
C22 C -0.3005(11) 0.0188(6) 0.4428(10) 0.053(4) Uani 1 1 d . . .
H22A H -0.3699 0.0274 0.4378 0.079 Uiso 1 1 calc R . .
H22B H -0.2658 0.0341 0.4953 0.079 Uiso 1 1 calc R . .
H22C H -0.2966 -0.0111 0.4560 0.079 Uiso 1 1 calc R . .
C23 C -0.2972(13) 0.1746(7) 0.8717(13) 0.067(5) Uani 1 1 d . . .
H23 H -0.2794 0.1998 0.9040 0.080 Uiso 1 1 calc R . .
C24 C -0.353(2) 0.1394(7) 0.7235(17) 0.104(8) Uani 1 1 d . . .
H24A H -0.3228 0.1150 0.7550 0.156 Uiso 1 1 calc R . .
H24B H -0.3293 0.1424 0.6586 0.156 Uiso 1 1 calc R . .
H24C H -0.4253 0.1359 0.7191 0.156 Uiso 1 1 calc R . .
C25 C -0.3244(18) 0.2172(7) 0.7272(17) 0.096(7) Uani 1 1 d . . .
H25A H -0.3524 0.2396 0.7652 0.143 Uiso 1 1 calc R . .
H25B H -0.3630 0.2143 0.6659 0.143 Uiso 1 1 calc R . .
H25C H -0.2559 0.2240 0.7145 0.143 Uiso 1 1 calc R . .
C26 C 0.6371(10) 0.0407(4) 0.8420(8) 0.031(3) Uani 1 1 d . . .
H26 H 0.7053 0.0342 0.8402 0.037 Uiso 1 1 calc R . .
C27 C 0.4769(10) 0.0456(6) 0.7564(10) 0.054(4) Uani 1 1 d . . .
H27A H 0.4374 0.0201 0.7547 0.081 Uiso 1 1 calc R . .
H27B H 0.4621 0.0617 0.6975 0.081 Uiso 1 1 calc R . .
H27C H 0.4610 0.0623 0.8127 0.081 Uiso 1 1 calc R . .
C28 C 0.6236(14) 0.0194(6) 0.6732(11) 0.068(5) Uani 1 1 d . . .
H28A H 0.6956 0.0175 0.6826 0.103 Uiso 1 1 calc R . .
H28B H 0.6066 0.0387 0.6203 0.103 Uiso 1 1 calc R . .
H28C H 0.5964 -0.0081 0.6574 0.103 Uiso 1 1 calc R . .


_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 I9 2.9470(12) . ?
Bi1 I5 2.9495(10) . ?
Bi1 I1 2.9926(11) . ?
Bi1 I6 3.1426(11) . ?
Bi1 I2 3.2094(10) . ?
Bi1 I4 3.2470(11) . ?
Bi2 I8 2.9210(11) . ?
Bi2 I7 2.9298(11) . ?
Bi2 I3 2.9457(11) . ?
Bi2 I6 3.2207(11) . ?
Bi2 I4 3.2705(11) . ?
Bi2 I2 3.3268(10) . ?
Rr1 O7 2.384(11) 1_554 ?
Rr1 O3 2.389(9) . ?
Rr1 O8 2.439(8) 1_454 ?
Rr1 O5 2.445(9) . ?
Rr1 O4 2.460(10) . ?
Rr1 O6 2.474(8) . ?
Rr1 O2 2.476(10) . ?
Rr1 O1 2.484(8) . ?
O1 N1 1.320(13) . ?
O2 C11 1.213(18) . ?
O3 C14 1.211(17) . ?
O4 C17 1.17(2) . ?
O5 C20 1.259(14) . ?
O6 N6 1.352(12) 1_655 ?
O7 C23 1.25(2) . ?
O7 Rr1 2.384(11) 1_556 ?
O8 C26 1.262(14) . ?
O8 Rr1 2.439(8) 1_656 ?
N1 C10 1.335(16) . ?
N1 C1 1.335(16) . ?
N2 C11 1.309(19) . ?
N2 C12 1.35(3) . ?
N2 C13 1.445(19) . ?
N3 C14 1.316(18) . ?
N3 C16 1.44(2) . ?
N3 C15 1.445(18) . ?
N4 C17 1.35(2) . ?
N4 C19 1.39(3) . ?
N4 C18 1.45(3) . ?
N5 C20 1.277(16) . ?
N5 C22 1.449(16) . ?
N5 C21 1.501(18) . ?
N6 C6 1.331(15) . ?
N6 C7 1.340(16) . ?
N6 O6 1.352(12) 1_455 ?
N7 C23 1.27(2) . ?
N7 C25 1.45(2) . ?
N7 C24 1.47(2) . ?
N8 C26 1.282(15) . ?
N8 C27 1.432(17) . ?
N8 C28 1.455(18) . ?
C1 C2 1.355(18) . ?
C2 C3 1.405(16) . ?
C3 C9 1.357(17) . ?
C3 C4 1.472(15) . ?
C4 C5 1.376(16) . ?
C4 C8 1.393(16) . ?
C5 C6 1.379(18) . ?
C7 C8 1.364(18) . ?
C9 C10 1.390(17) . ?

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
I9 Bi1 I5 94.80(4) . . ?
I9 Bi1 I1 95.24(4) . . ?
I5 Bi1 I1 88.46(3) . . ?
I9 Bi1 I6 86.39(4) . . ?
I5 Bi1 I6 90.21(3) . . ?
I1 Bi1 I6 177.97(3) . . ?
I9 Bi1 I2 167.89(3) . . ?
I5 Bi1 I2 93.20(3) . . ?
I1 Bi1 I2 94.06(3) . . ?
I6 Bi1 I2 84.49(3) . . ?
I9 Bi1 I4 91.64(4) . . ?
I5 Bi1 I4 173.34(3) . . ?
I1 Bi1 I4 92.69(3) . . ?
I6 Bi1 I4 88.46(3) . . ?
I2 Bi1 I4 80.18(3) . . ?
I8 Bi2 I7 98.21(4) . . ?
I8 Bi2 I3 94.34(3) . . ?
I7 Bi2 I3 90.65(3) . . ?
I8 Bi2 I6 89.03(3) . . ?
I7 Bi2 I6 88.40(3) . . ?
I3 Bi2 I6 176.59(3) . . ?
I8 Bi2 I4 88.05(4) . . ?
I7 Bi2 I4 172.01(3) . . ?
I3 Bi2 I4 93.83(3) . . ?
I6 Bi2 I4 86.73(3) . . ?
I8 Bi2 I2 163.56(3) . . ?
I7 Bi2 I2 94.88(3) . . ?
I3 Bi2 I2 95.41(3) . . ?
I6 Bi2 I2 81.41(3) . . ?
I4 Bi2 I2 78.13(3) . . ?
O7 Rr1 O3 108.3(5) 1_554 . ?
O7 Rr1 O8 78.9(4) 1_554 1_454 ?
O3 Rr1 O8 146.8(3) . 1_454 ?
O7 Rr1 O5 147.7(4) 1_554 . ?
O3 Rr1 O5 80.0(4) . . ?
O8 Rr1 O5 111.6(3) 1_454 . ?
O7 Rr1 O4 74.2(4) 1_554 . ?
O3 Rr1 O4 73.4(4) . . ?
O8 Rr1 O4 138.0(3) 1_454 . ?
O5 Rr1 O4 78.9(3) . . ?
O7 Rr1 O6 80.4(4) 1_554 . ?
O3 Rr1 O6 142.7(3) . . ?
O8 Rr1 O6 69.7(3) 1_454 . ?
O5 Rr1 O6 75.5(3) . . ?
O4 Rr1 O6 74.5(3) . . ?
O7 Rr1 O2 72.0(4) 1_554 . ?
O3 Rr1 O2 73.3(4) . . ?
O8 Rr1 O2 78.8(3) 1_454 . ?
O5 Rr1 O2 138.8(3) . . ?
O4 Rr1 O2 121.0(4) . . ?
O6 Rr1 O2 141.5(3) . . ?
O7 Rr1 O1 140.2(4) 1_554 . ?
O3 Rr1 O1 81.6(4) . . ?
O8 Rr1 O1 74.0(3) 1_454 . ?
O5 Rr1 O1 70.9(3) . . ?
O4 Rr1 O1 143.6(3) . . ?
O6 Rr1 O1 115.4(3) . . ?
O2 Rr1 O1 74.5(3) . . ?
Bi1 I2 Bi2 78.64(2) . . ?
Bi1 I4 Bi2 78.93(2) . . ?
Bi1 I6 Bi2 81.22(3) . . ?
N1 O1 Rr1 131.1(7) . . ?
C11 O2 Rr1 137.4(11) . . ?
C14 O3 Rr1 167.7(11) . . ?
C17 O4 Rr1 140.7(12) . . ?
C20 O5 Rr1 130.8(8) . . ?
N6 O6 Rr1 130.7(7) 1_655 . ?
C23 O7 Rr1 152.4(14) . 1_556 ?
C26 O8 Rr1 136.4(8) . 1_656 ?
O1 N1 C10 119.1(10) . . ?
O1 N1 C1 121.5(10) . . ?
C10 N1 C1 119.3(11) . . ?
C11 N2 C12 119.6(17) . . ?
C11 N2 C13 123.8(14) . . ?
C12 N2 C13 116.5(18) . . ?
C14 N3 C16 119.2(14) . . ?
C14 N3 C15 122.4(13) . . ?
C16 N3 C15 118.4(14) . . ?
C17 N4 C19 121(2) . . ?
C17 N4 C18 119(2) . . ?
C19 N4 C18 119.0(18) . . ?
C20 N5 C22 123.6(11) . . ?
C20 N5 C21 120.5(11) . . ?
C22 N5 C21 115.7(11) . . ?
C6 N6 C7 120.9(11) . . ?
C6 N6 O6 118.2(10) . 1_455 ?
C7 N6 O6 120.9(10) . 1_455 ?
C23 N7 C25 122.6(16) . . ?
C23 N7 C24 120.6(16) . . ?
C25 N7 C24 116.2(16) . . ?
C26 N8 C27 122.2(11) . . ?
C26 N8 C28 121.5(12) . . ?
C27 N8 C28 116.2(11) . . ?
N1 C1 C2 122.5(12) . . ?
C1 C2 C3 119.9(12) . . ?
C9 C3 C2 116.2(11) . . ?
C9 C3 C4 122.5(10) . . ?
C2 C3 C4 121.2(10) . . ?
C5 C4 C8 116.1(11) . . ?
C5 C4 C3 123.6(10) . . ?
C8 C4 C3 120.3(10) . . ?
C4 C5 C6 121.9(11) . . ?
N6 C6 C5 119.5(11) . . ?
N6 C7 C8 120.6(11) . . ?
C7 C8 C4 120.9(11) . . ?
C3 C9 C10 122.1(11) . . ?
N1 C10 C9 119.8(11) . . ?
O2 C11 N2 125.8(15) . . ?
O3 C14 N3 125.5(15) . . ?
O4 C17 N4 126(2) . . ?
O5 C20 N5 125.7(12) . . ?
O7 C23 N7 126.4(19) . . ?
O8 C26 N8 124.6(12) . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        25.14
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         1.691
_refine_diff_density_min         -4.199
_refine_diff_density_rms         0.230
####################################################################### 
# 
# 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_p-1
_database_code_depnum_ccdc_archive 'CCDC 1578975'
_audit_update_record             
;
2017-10-18 deposited with the CCDC.
2018-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H53 N8 Nd O8, Ag6 I9'
_chemical_formula_sum            'C26 H53 Ag6 I9 N8 Nd O8'
_chemical_formula_weight         2539.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_space_group_name_Hall           -P1

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

_cell_length_a                   10.499(2)
_cell_length_b                   14.682(3)
_cell_length_c                   20.146(4)
_cell_angle_alpha                79.35(3)
_cell_angle_beta                 81.36(3)
_cell_angle_gamma                88.86(3)
_cell_volume                     3017.1(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    29043
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2296
_exptl_absorpt_coefficient_mu    7.396
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
'TEXRAY software (Molecular Structure Corporation, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean None
_diffrn_standards_number         None
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_diffrn_reflns_number            29043
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_sigmaI/netI    0.1313
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         27.48
_reflns_number_total             13593
_reflns_number_gt                8248
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius CAD4 software'
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0895P)²+0.0000P] 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         13593
_refine_ls_number_parameters     513
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_ref         0.2066
_refine_ls_wR_factor_gt          0.1869
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      2.950
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.6101(4) 0.7411(2) 0.14952(17) 0.0702(10) Uani 1 1 d . . .
Ag2 Ag 0.4151(4) 0.8909(2) 0.19923(18) 0.0710(10) Uani 1 1 d . . .
Ag3 Ag 0.3578(4) 0.7669(2) 0.35702(17) 0.0715(10) Uani 1 1 d . . .
Ag4 Ag 0.5521(4) 0.9090(2) 0.04005(17) 0.0731(11) Uani 1 1 d . . .
Ag5 Ag 0.4350(4) 0.5931(3) 0.47171(19) 0.0788(11) Uani 1 1 d . . .
Ag6 Ag 0.5682(4) 0.6217(3) 0.30606(18) 0.0755(10) Uani 1 1 d . . .
I1 I 0.3521(2) 0.69122(16) 0.23297(12) 0.0501(6) Uani 1 1 d . . .
I2 I 0.6837(2) 0.92622(17) 0.15917(13) 0.0540(7) Uani 1 1 d . . .
I3 I 0.3006(3) 0.95459(18) 0.31723(13) 0.0569(7) Uani 1 1 d . . .
I4 I 0.6155(3) 0.74002(17) 0.39644(14) 0.0576(7) Uani 1 1 d . . .
I5 I 0.3018(3) 0.9833(2) 0.08106(13) 0.0625(8) Uani 1 1 d . . .
I6 I 0.7852(3) 0.61619(18) 0.20601(14) 0.0645(8) Uani 1 1 d . . .
I7 I 0.4876(3) 0.44497(18) 0.39444(13) 0.0620(8) Uani 1 1 d . . .
I8 I 0.1918(3) 0.6736(2) 0.46990(15) 0.0734(9) Uani 1 1 d . . .
I9 I 0.5625(4) 0.7244(2) 0.01799(15) 0.0869(11) Uani 1 1 d . . .
Nd1 Nd 0.94654(17) 0.24126(12) 0.24602(8) 0.0371(5) Uani 1 1 d . . .
O1 O 0.733(2) 0.2036(15) 0.3036(11) 0.044(6) Uani 1 1 d . . .
O2 O 0.981(3) 0.190(2) 0.3636(13) 0.070(6) Uani 1 1 d U . .
O3 O 0.939(3) 0.0723(16) 0.2678(14) 0.063(8) Uani 1 1 d . . .
O4 O 1.172(3) 0.212(2) 0.2441(18) 0.083(10) Uani 1 1 d . . .
O5 O 0.977(4) 0.193(2) 0.1368(13) 0.099(13) Uani 1 1 d . . .
O6 O 1.071(3) 0.367(2) 0.161(2) 0.102(14) Uani 1 1 d . . .
O7 O 0.787(3) 0.3345(19) 0.1831(14) 0.064(8) Uani 1 1 d . . .
O8 O 0.934(4) 0.372(2) 0.2998(16) 0.081(10) Uani 1 1 d . . .
N1 N 0.680(2) 0.1428(19) 0.3598(14) 0.041(6) Uani 1 1 d . . .
N2 N 1.117(6) 0.157(6) 0.442(2) 0.151(7) Uani 1 1 d U . .
N3 N 0.970(3) -0.0789(19) 0.2663(17) 0.051(8) Uani 1 1 d . . .
N4 N 1.389(3) 0.197(2) 0.2231(14) 0.045(7) Uani 1 1 d . . .
N5 N 0.965(4) 0.178(2) 0.0306(15) 0.064(10) Uani 1 1 d . . .
N6 N 1.136(6) 0.506(3) 0.104(2) 0.125(12) Uani 1 1 d U . .
N7 N 0.605(3) 0.409(2) 0.1629(17) 0.060(9) Uani 1 1 d . . .
N8 N 0.963(3) 0.490(2) 0.3540(16) 0.054(8) Uani 1 1 d . . .
C1 C 0.658(4) 0.169(3) 0.4200(18) 0.057(10) Uani 1 1 d . . .
H1A H 0.6937 0.2239 0.4253 0.069 Uiso 1 1 calc R . .
C2 C 0.585(4) 0.116(2) 0.4739(17) 0.056(10) Uani 1 1 d . . .
H2A H 0.5656 0.1382 0.5147 0.067 Uiso 1 1 calc R . .
C3 C 0.539(3) 0.032(2) 0.4693(15) 0.037(7) Uani 1 1 d . . .
C4 C 0.572(3) 0.002(2) 0.4075(15) 0.041(8) Uani 1 1 d . . .
H4A H 0.5481 -0.0564 0.4029 0.050 Uiso 1 1 calc R . .
C5 C 0.640(3) 0.060(2) 0.3533(16) 0.044(8) Uani 1 1 d . . .
H5A H 0.6596 0.0404 0.3114 0.053 Uiso 1 1 calc R . .
C6 C 1.061(6) 0.161(6) 0.395(3) 0.141(7) Uani 1 1 d U . .
H6 H 1.1051 0.1199 0.3696 0.170 Uiso 1 1 calc R . .
C7 C 1.155(11) 0.254(10) 0.455(6) 0.35(10) Uani 1 1 d . . .
H7A H 1.1030 0.3009 0.4324 0.521 Uiso 1 1 calc R . .
H7B H 1.2441 0.2665 0.4377 0.521 Uiso 1 1 calc R . .
H7C H 1.1402 0.2544 0.5033 0.521 Uiso 1 1 calc R . .
C8 C 1.204(4) 0.091(3) 0.4804(18) 0.052(8) Uiso 1 1 d . . .
H8A H 1.1877 0.0289 0.4753 0.078 Uiso 1 1 calc R . .
H8B H 1.1888 0.0951 0.5280 0.078 Uiso 1 1 calc R . .
H8C H 1.2927 0.1072 0.4623 0.078 Uiso 1 1 calc R . .
C9 C 0.979(4) 0.007(3) 0.238(2) 0.067(12) Uani 1 1 d . . .
H9 H 1.0174 0.0213 0.1931 0.081 Uiso 1 1 calc R . .
C10 C 0.936(6) -0.106(4) 0.345(3) 0.12(3) Uani 1 1 d . . .
H10A H 0.9117 -0.0514 0.3633 0.183 Uiso 1 1 calc R . .
H10B H 1.0090 -0.1338 0.3634 0.183 Uiso 1 1 calc R . .
H10C H 0.8650 -0.1492 0.3556 0.183 Uiso 1 1 calc R . .
C11 C 1.009(5) -0.151(3) 0.228(3) 0.088(16) Uani 1 1 d . . .
H11A H 1.0277 -0.1246 0.1802 0.133 Uiso 1 1 calc R . .
H11B H 0.9410 -0.1960 0.2351 0.133 Uiso 1 1 calc R . .
H11C H 1.0850 -0.1807 0.2429 0.133 Uiso 1 1 calc R . .
C12 C 1.275(4) 0.191(3) 0.207(2) 0.064(11) Uani 1 1 d . . .
H12A H 1.2669 0.1705 0.1670 0.077 Uiso 1 1 calc R . .
C13 C 1.399(5) 0.225(3) 0.290(2) 0.077(13) Uani 1 1 d . . .
H13A H 1.3160 0.2409 0.3111 0.115 Uiso 1 1 calc R . .
H13B H 1.4567 0.2770 0.2826 0.115 Uiso 1 1 calc R . .
H13C H 1.4328 0.1738 0.3196 0.115 Uiso 1 1 calc R . .
C14 C 1.500(4) 0.168(3) 0.177(2) 0.061(11) Uani 1 1 d . . .
H14A H 1.4715 0.1536 0.1373 0.091 Uiso 1 1 calc R . .
H14B H 1.5389 0.1142 0.2009 0.091 Uiso 1 1 calc R . .
H14C H 1.5628 0.2174 0.1639 0.091 Uiso 1 1 calc R . .
C15 C 1.029(6) 0.192(4) 0.076(3) 0.098(18) Uani 1 1 d . . .
H15 H 1.1174 0.2014 0.0642 0.118 Uiso 1 1 calc R . .
C16 C 1.024(8) 0.154(5) -0.035(2) 0.20(6) Uani 1 1 d . . .
H16A H 1.1152 0.1674 -0.0423 0.304 Uiso 1 1 calc R . .
H16B H 0.9857 0.1899 -0.0715 0.304 Uiso 1 1 calc R . .
H16C H 1.0113 0.0893 -0.0340 0.304 Uiso 1 1 calc R . .
C17 C 1.065(7) 0.444(4) 0.143(4) 0.15(4) Uani 1 1 d . . .
H17 H 0.9873 0.4674 0.1604 0.182 Uiso 1 1 calc R . .
C18 C 1.210(2) 0.4563(16) 0.0460(11) 0.020(5) Uiso 1 1 d . . .
H18A H 1.1912 0.3910 0.0577 0.030 Uiso 1 1 calc R . .
H18B H 1.3006 0.4665 0.0423 0.030 Uiso 1 1 calc R . .
H18C H 1.1813 0.4811 0.0032 0.030 Uiso 1 1 calc R . .
C19 C 1.153(4) 0.609(2) 0.0941(18) 0.050(9) Uani 1 1 d . . .
H19A H 1.1043 0.6317 0.1320 0.075 Uiso 1 1 calc R . .
H19B H 1.1235 0.6385 0.0526 0.075 Uiso 1 1 calc R . .
H19C H 1.2427 0.6239 0.0917 0.075 Uiso 1 1 calc R . .
C20 C 0.688(4) 0.374(2) 0.2046(18) 0.047(8) Uani 1 1 d . . .
H20A H 0.6713 0.3789 0.2504 0.057 Uiso 1 1 calc R . .
C21 C 0.628(6) 0.413(5) 0.087(2) 0.12(3) Uani 1 1 d . . .
H21A H 0.7061 0.3803 0.0749 0.182 Uiso 1 1 calc R . .
H21B H 0.6365 0.4763 0.0642 0.182 Uiso 1 1 calc R . .
H21C H 0.5571 0.3843 0.0737 0.182 Uiso 1 1 calc R . .
C22 C 0.490(5) 0.456(4) 0.185(3) 0.090(16) Uani 1 1 d . . .
H22A H 0.4792 0.4518 0.2334 0.135 Uiso 1 1 calc R . .
H22B H 0.4172 0.4281 0.1725 0.135 Uiso 1 1 calc R . .
H22C H 0.4966 0.5201 0.1630 0.135 Uiso 1 1 calc R . .
C23 C 0.897(4) 0.429(2) 0.3359(17) 0.050(9) Uani 1 1 d . . .
H23 H 0.8094 0.4269 0.3524 0.060 Uiso 1 1 calc R . .
C24 C 1.106(7) 0.503(6) 0.333(5) 0.21(5) Uani 1 1 d . . .
H24A H 1.1380 0.4582 0.3059 0.310 Uiso 1 1 calc R . .
H24B H 1.1472 0.4963 0.3728 0.310 Uiso 1 1 calc R . .
H24C H 1.1229 0.5645 0.3064 0.310 Uiso 1 1 calc R . .
C25 C 0.901(5) 0.557(3) 0.397(2) 0.083(16) Uani 1 1 d . . .
H25A H 0.8099 0.5441 0.4079 0.124 Uiso 1 1 calc R . .
H25B H 0.9139 0.6192 0.3713 0.124 Uiso 1 1 calc R . .
H25C H 0.9382 0.5510 0.4378 0.124 Uiso 1 1 calc R . .
C26 C 0.822(7) 0.162(5) 0.051(5) 0.16(4) Uani 1 1 d . . .
H26A H 0.7942 0.1800 0.0940 0.244 Uiso 1 1 calc R . .
H26B H 0.8028 0.0973 0.0542 0.244 Uiso 1 1 calc R . .
H26C H 0.7771 0.1979 0.0166 0.244 Uiso 1 1 calc R . .


_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
Ag1 I6 2.786(4) . ?
Ag1 I9 2.824(5) . ?
Ag1 I2 2.889(5) . ?
Ag1 I1 2.993(5) . ?
Ag1 Ag4 3.106(4) . ?
Ag1 Ag2 3.170(5) . ?
Ag1 Ag6 3.283(5) . ?
Ag2 I3 2.809(4) . ?
Ag2 I2 2.845(4) . ?
Ag2 I5 2.918(5) . ?
Ag2 I1 2.949(4) . ?
Ag2 Ag4 3.277(5) . ?
Ag2 Ag3 3.333(5) . ?
Ag3 I8 2.799(5) . ?
Ag3 I3 2.804(4) . ?
Ag3 I1 2.925(4) . ?
Ag3 I4 2.932(5) . ?
Ag3 Ag6 3.227(5) . ?
Ag3 Ag5 3.287(5) . ?
Ag4 I9 2.823(5) . ?
Ag4 I5 2.889(4) . ?
Ag4 I5 2.890(4) 2_675 ?
Ag4 I2 2.995(5) . ?
Ag4 Ag4 3.125(6) 2_675 ?
Ag5 I8 2.794(5) . ?
Ag5 I7 2.886(5) 2_666 ?
Ag5 I7 2.899(5) . ?
Ag5 I4 2.938(5) . ?
Ag5 Ag5 3.132(7) 2_666 ?
Ag5 Ag6 3.372(5) . ?
Ag6 I6 2.817(5) . ?
Ag6 I4 2.838(5) . ?
Ag6 I7 2.924(5) . ?
Ag6 I1 2.952(5) . ?
I5 Ag4 2.890(4) 2_675 ?
I7 Ag5 2.886(5) 2_666 ?
Nd1 O8 2.36(3) . ?
Nd1 O1 2.39(2) . ?
Nd1 O4 2.39(3) . ?
Nd1 O5 2.41(3) . ?
Nd1 O2 2.43(3) . ?
Nd1 O3 2.44(2) . ?
Nd1 O7 2.49(2) . ?
Nd1 O6 2.51(3) . ?
O1 N1 1.36(3) . ?
O2 C6 1.16(7) . ?
O3 C9 1.26(5) . ?
O4 C12 1.28(5) . ?
O5 C15 1.27(5) . ?
O6 C17 1.12(5) . ?
O7 C20 1.24(4) . ?
O8 C23 1.23(4) . ?
N1 C1 1.32(5) . ?
N1 C5 1.33(4) . ?
N2 C6 1.19(8) . ?
N2 C8 1.51(6) . ?
N2 C7 1.56(14) . ?
N3 C9 1.28(5) . ?
N3 C11 1.44(5) . ?
N3 C10 1.54(6) . ?
N4 C12 1.29(5) . ?
N4 C14 1.49(4) . ?
N4 C13 1.50(6) . ?
N5 C15 1.25(7) . ?
N5 C16 1.48(5) . ?
N5 C26 1.51(8) . ?
N6 C17 1.27(7) . ?
N6 C19 1.50(6) . ?
N6 C18 1.58(5) . ?
N7 C20 1.33(5) . ?
N7 C22 1.43(5) . ?
N7 C21 1.50(6) . ?
N8 C23 1.28(5) . ?
N8 C24 1.50(7) . ?
N8 C25 1.50(5) . ?
C1 C2 1.35(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.37(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.39(4) . ?
C3 C3 1.54(6) 2_656 ?
C4 C5 1.36(4) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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
I6 Ag1 I9 115.99(15) . . ?
I6 Ag1 I2 108.68(16) . . ?
I9 Ag1 I2 113.55(14) . . ?
I6 Ag1 I1 106.56(13) . . ?
I9 Ag1 I1 101.37(16) . . ?
I2 Ag1 I1 110.17(13) . . ?
I6 Ag1 Ag4 149.89(16) . . ?
I9 Ag1 Ag4 56.63(12) . . ?
I2 Ag1 Ag4 59.81(11) . . ?
I1 Ag1 Ag4 103.56(13) . . ?
I6 Ag1 Ag2 136.93(16) . . ?
I9 Ag1 Ag2 106.64(15) . . ?
I2 Ag1 Ag2 55.77(10) . . ?
I1 Ag1 Ag2 57.10(10) . . ?
Ag4 Ag1 Ag2 62.94(11) . . ?
I6 Ag1 Ag6 54.57(10) . . ?
I9 Ag1 Ag6 139.34(17) . . ?
I2 Ag1 Ag6 106.33(14) . . ?
I1 Ag1 Ag6 55.88(11) . . ?
Ag4 Ag1 Ag6 151.94(15) . . ?
Ag2 Ag1 Ag6 89.02(12) . . ?
I3 Ag2 I2 116.31(17) . . ?
I3 Ag2 I5 110.16(13) . . ?
I2 Ag2 I5 103.65(13) . . ?
I3 Ag2 I1 102.56(12) . . ?
I2 Ag2 I1 112.70(13) . . ?
I5 Ag2 I1 111.70(16) . . ?
I3 Ag2 Ag1 142.19(15) . . ?
I2 Ag2 Ag1 57.11(11) . . ?
I5 Ag2 Ag1 107.39(14) . . ?
I1 Ag2 Ag1 58.42(11) . . ?
I3 Ag2 Ag4 156.31(15) . . ?
I2 Ag2 Ag4 58.07(11) . . ?
I5 Ag2 Ag4 55.22(10) . . ?
I1 Ag2 Ag4 100.50(14) . . ?
Ag1 Ag2 Ag4 57.57(10) . . ?
I3 Ag2 Ag3 53.49(10) . . ?
I2 Ag2 Ag3 110.50(15) . . ?
I5 Ag2 Ag3 145.85(16) . . ?
I1 Ag2 Ag3 55.09(10) . . ?
Ag1 Ag2 Ag3 91.88(12) . . ?
Ag4 Ag2 Ag3 149.25(14) . . ?
I8 Ag3 I3 114.57(15) . . ?
I8 Ag3 I1 113.14(16) . . ?
I3 Ag3 I1 103.31(13) . . ?
I8 Ag3 I4 104.68(14) . . ?
I3 Ag3 I4 112.37(16) . . ?
I1 Ag3 I4 108.86(13) . . ?
I8 Ag3 Ag6 108.49(14) . . ?
I3 Ag3 Ag6 136.93(15) . . ?
I1 Ag3 Ag6 57.09(11) . . ?
I4 Ag3 Ag6 54.62(11) . . ?
I8 Ag3 Ag5 53.94(11) . . ?
I3 Ag3 Ag5 150.81(17) . . ?
I1 Ag3 Ag5 105.84(13) . . ?
I4 Ag3 Ag5 56.04(11) . . ?
Ag6 Ag3 Ag5 62.34(11) . . ?
I8 Ag3 Ag2 152.05(17) . . ?
I3 Ag3 Ag2 53.63(10) . . ?
I1 Ag3 Ag2 55.77(10) . . ?
I4 Ag3 Ag2 103.26(14) . . ?
Ag6 Ag3 Ag2 87.19(12) . . ?
Ag5 Ag3 Ag2 149.13(15) . . ?
I9 Ag4 I5 117.64(19) . . ?
I9 Ag4 I5 105.37(14) . 2_675 ?
I5 Ag4 I5 114.53(12) . 2_675 ?
I9 Ag4 I2 110.43(14) . . ?
I5 Ag4 I2 100.71(13) . . ?
I5 Ag4 I2 107.82(16) 2_675 . ?
I9 Ag4 Ag1 56.65(11) . . ?
I5 Ag4 Ag1 109.90(14) . . ?
I5 Ag4 Ag1 135.12(16) 2_675 . ?
I2 Ag4 Ag1 56.50(11) . . ?
I9 Ag4 Ag4 132.4(2) . 2_675 ?
I5 Ag4 Ag4 57.29(12) . 2_675 ?
I5 Ag4 Ag4 57.24(12) 2_675 2_675 ?
I2 Ag4 Ag4 117.1(2) . 2_675 ?
Ag1 Ag4 Ag4 165.92(19) . 2_675 ?
I9 Ag4 Ag2 103.89(14) . . ?
I5 Ag4 Ag2 56.08(10) . . ?
I5 Ag4 Ag2 149.74(17) 2_675 . ?
I2 Ag4 Ag2 53.72(10) . . ?
Ag1 Ag4 Ag2 59.49(11) . . ?
Ag4 Ag4 Ag2 106.44(16) 2_675 . ?
I8 Ag5 I7 113.64(15) . 2_666 ?
I8 Ag5 I7 115.86(19) . . ?
I7 Ag5 I7 114.44(14) 2_666 . ?
I8 Ag5 I4 104.63(14) . . ?
I7 Ag5 I4 103.13(17) 2_666 . ?
I7 Ag5 I4 103.04(14) . . ?
I8 Ag5 Ag5 140.6(2) . 2_666 ?
I7 Ag5 Ag5 57.42(13) 2_666 2_666 ?
I7 Ag5 Ag5 57.02(13) . 2_666 ?
I4 Ag5 Ag5 114.7(2) . 2_666 ?
I8 Ag5 Ag3 54.08(11) . . ?
I7 Ag5 Ag3 140.94(17) 2_666 . ?
I7 Ag5 Ag3 103.01(14) . . ?
I4 Ag5 Ag3 55.85(11) . . ?
Ag5 Ag5 Ag3 157.5(2) 2_666 . ?
I8 Ag5 Ag6 104.76(15) . . ?
I7 Ag5 Ag6 139.42(17) 2_666 . ?
I7 Ag5 Ag6 54.95(11) . . ?
I4 Ag5 Ag6 52.90(11) . . ?
Ag5 Ag5 Ag6 99.69(17) 2_666 . ?
Ag3 Ag5 Ag6 57.96(11) . . ?
I6 Ag6 I4 110.52(17) . . ?
I6 Ag6 I7 116.05(15) . . ?
I4 Ag6 I7 104.95(14) . . ?
I6 Ag6 I1 106.86(14) . . ?
I4 Ag6 I1 110.72(14) . . ?
I7 Ag6 I1 107.73(16) . . ?
I6 Ag6 Ag3 140.01(16) . . ?
I4 Ag6 Ag3 57.38(11) . . ?
I7 Ag6 Ag3 103.91(14) . . ?
I1 Ag6 Ag3 56.30(11) . . ?
I6 Ag6 Ag1 53.69(10) . . ?
I4 Ag6 Ag1 108.68(15) . . ?
I7 Ag6 Ag1 146.23(17) . . ?
I1 Ag6 Ag1 57.07(11) . . ?
Ag3 Ag6 Ag1 91.77(13) . . ?
I6 Ag6 Ag5 149.96(18) . . ?
I4 Ag6 Ag5 55.68(11) . . ?
I7 Ag6 Ag5 54.27(11) . . ?
I1 Ag6 Ag5 103.14(14) . . ?
Ag3 Ag6 Ag5 59.70(11) . . ?
Ag1 Ag6 Ag5 151.37(15) . . ?
Ag3 I1 Ag2 69.14(12) . . ?
Ag3 I1 Ag6 66.61(11) . . ?
Ag2 I1 Ag6 100.12(14) . . ?
Ag3 I1 Ag1 104.35(14) . . ?
Ag2 I1 Ag1 64.47(11) . . ?
Ag6 I1 Ag1 67.05(11) . . ?
Ag2 I2 Ag1 67.12(12) . . ?
Ag2 I2 Ag4 68.21(12) . . ?
Ag1 I2 Ag4 63.68(11) . . ?
Ag3 I3 Ag2 72.87(12) . . ?
Ag6 I4 Ag3 68.00(12) . . ?
Ag6 I4 Ag5 71.41(13) . . ?
Ag3 I4 Ag5 68.11(12) . . ?
Ag4 I5 Ag4 65.47(12) . 2_675 ?
Ag4 I5 Ag2 68.70(11) . . ?
Ag4 I5 Ag2 123.98(15) 2_675 . ?
Ag1 I6 Ag6 71.74(12) . . ?
Ag5 I7 Ag5 65.56(14) 2_666 . ?
Ag5 I7 Ag6 117.75(16) 2_666 . ?
Ag5 I7 Ag6 70.78(12) . . ?
Ag5 I8 Ag3 71.98(13) . . ?
Ag4 I9 Ag1 66.73(12) . . ?
O8 Nd1 O1 86.8(10) . . ?
O8 Nd1 O4 98.2(13) . . ?
O1 Nd1 O4 146.7(9) . . ?
O8 Nd1 O5 144.0(11) . . ?
O1 Nd1 O5 110.2(13) . . ?
O4 Nd1 O5 84.8(14) . . ?
O8 Nd1 O2 71.9(11) . . ?
O1 Nd1 O2 77.5(9) . . ?
O4 Nd1 O2 73.0(11) . . ?
O5 Nd1 O2 141.3(11) . . ?
O8 Nd1 O3 143.4(10) . . ?
O1 Nd1 O3 75.9(8) . . ?
O4 Nd1 O3 81.0(11) . . ?
O5 Nd1 O3 72.5(10) . . ?
O2 Nd1 O3 73.0(11) . . ?
O8 Nd1 O7 80.5(11) . . ?
O1 Nd1 O7 69.9(8) . . ?
O4 Nd1 O7 143.4(10) . . ?
O5 Nd1 O7 76.5(12) . . ?
O2 Nd1 O7 138.1(9) . . ?
O3 Nd1 O7 121.3(11) . . ?
O8 Nd1 O6 74.5(12) . . ?
O1 Nd1 O6 140.9(9) . . ?
O4 Nd1 O6 71.2(11) . . ?
O5 Nd1 O6 72.6(13) . . ?
O2 Nd1 O6 125.8(15) . . ?
O3 Nd1 O6 136.8(10) . . ?
O7 Nd1 O6 73.3(11) . . ?
N1 O1 Nd1 135.5(17) . . ?
C6 O2 Nd1 140(3) . . ?
C9 O3 Nd1 139(3) . . ?
C12 O4 Nd1 144(3) . . ?
C15 O5 Nd1 157(4) . . ?
C17 O6 Nd1 139(4) . . ?
C20 O7 Nd1 130(2) . . ?
C23 O8 Nd1 163(3) . . ?
C1 N1 C5 120(3) . . ?
C1 N1 O1 120(3) . . ?
C5 N1 O1 120(3) . . ?
C6 N2 C8 138(7) . . ?
C6 N2 C7 114(9) . . ?
C8 N2 C7 104(7) . . ?
C9 N3 C11 122(4) . . ?
C9 N3 C10 119(4) . . ?
C11 N3 C10 118(4) . . ?
C12 N4 C14 118(4) . . ?
C12 N4 C13 118(3) . . ?
C14 N4 C13 124(3) . . ?
C15 N5 C16 123(5) . . ?
C15 N5 C26 118(5) . . ?
C16 N5 C26 117(6) . . ?
C17 N6 C19 138(5) . . ?
C17 N6 C18 104(5) . . ?
C19 N6 C18 117(3) . . ?
C20 N7 C22 123(4) . . ?
C20 N7 C21 124(4) . . ?
C22 N7 C21 112(4) . . ?
C23 N8 C24 124(4) . . ?
C23 N8 C25 122(4) . . ?
C24 N8 C25 115(4) . . ?
N1 C1 C2 121(4) . . ?
N1 C1 H1A 119.4 . . ?
C2 C1 H1A 119.4 . . ?
C1 C2 C3 121(3) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 H2A 119.5 . . ?
C2 C3 C4 117(3) . . ?
C2 C3 C3 122(3) . 2_656 ?
C4 C3 C3 121(3) . 2_656 ?
C5 C4 C3 120(3) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
N1 C5 C4 120(3) . . ?
N1 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
O2 C6 N2 152(8) . . ?
O2 C6 H6 104.0 . . ?
N2 C6 H6 104.0 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 N3 125(4) . . ?
O3 C9 H9 117.6 . . ?
N3 C9 H9 117.6 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 N4 123(4) . . ?
O4 C12 H12A 118.3 . . ?
N4 C12 H12A 118.3 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 O5 122(6) . . ?
N5 C15 H15 118.8 . . ?
O5 C15 H15 118.8 . . ?
N5 C16 H16A 109.5 . . ?
N5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O6 C17 N6 137(7) . . ?
O6 C17 H17 111.5 . . ?
N6 C17 H17 111.5 . . ?
N6 C18 H18A 109.5 . . ?
N6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C19 H19A 109.5 . . ?
N6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O7 C20 N7 121(3) . . ?
O7 C20 H20A 119.6 . . ?
N7 C20 H20A 119.6 . . ?
N7 C21 H21A 109.5 . . ?
N7 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N7 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C22 H22A 109.5 . . ?
N7 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N7 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O8 C23 N8 129(4) . . ?
O8 C23 H23 115.7 . . ?
N8 C23 H23 115.7 . . ?
N8 C24 H24A 109.5 . . ?
N8 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N8 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N8 C25 H25A 109.5 . . ?
N8 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N8 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         2.111
_refine_diff_density_min         -6.198
_refine_diff_density_rms         0.298
####################################################################### 
# 
# 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_5-1
_database_code_depnum_ccdc_archive 'CCDC 1578978'
_audit_update_record             
;
2017-10-10 deposited with the CCDC.
2018-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H50 N8 O8 Pr, Bi2 I9'
_chemical_formula_sum            'C28 H50 Bi2 I9 N8 O8 Pr'
_chemical_formula_weight         2327.73

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_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                   13.1933(19)
_cell_length_b                   31.703(4)
_cell_length_c                   13.6159(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.601(2)
_cell_angle_gamma                90.00
_cell_volume                     5683.8(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    32472
_cell_measurement_theta_min      1.63
_cell_measurement_theta_max      25.40

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4160
_exptl_absorpt_coefficient_mu    11.953
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
'TEXRAY software (Molecular Structure Corporation, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean None
_diffrn_standards_number         None
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_diffrn_reflns_number            32472
_diffrn_reflns_av_R_equivalents  0.1132
_diffrn_reflns_av_sigmaI/netI    0.1207
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         25.40
_reflns_number_total             10325
_reflns_number_gt                6596
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius CAD4 software'
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0558P)²+55.3517P] 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         10325
_refine_ls_number_parameters     512
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1580
_refine_ls_wR_factor_gt          0.1371
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 1.00300(4) 0.12607(2) 0.09368(5) 0.03937(19) Uani 1 1 d . . .
Bi2 Bi 1.28578(4) 0.14912(2) -0.01104(5) 0.03834(19) Uani 1 1 d . . .
Pr1 Pr 0.67214(4) 0.09640(2) 0.56003(5) 0.01708(18) Uani 1 1 d . . .
I1 I 0.91847(9) 0.04687(4) 0.16874(10) 0.0525(3) Uani 1 1 d . . .
I2 I 0.81413(9) 0.14176(5) -0.02755(12) 0.0699(4) Uani 1 1 d . . .
I3 I 0.95677(11) 0.17596(5) 0.26709(11) 0.0702(4) Uani 1 1 d . . .
I4 I 1.12138(9) 0.07974(4) -0.08712(9) 0.0511(3) Uani 1 1 d . . .
I5 I 1.09729(9) 0.20980(4) -0.00052(11) 0.0574(4) Uani 1 1 d . . .
I6 I 1.22770(9) 0.10873(5) 0.19884(10) 0.0636(4) Uani 1 1 d . . .
I7 I 1.31814(9) 0.17871(5) -0.21288(10) 0.0590(4) Uani 1 1 d . . .
I8 I 1.46219(9) 0.09026(4) -0.02541(10) 0.0560(4) Uani 1 1 d . . .
I9 I 1.40557(11) 0.21748(6) 0.08849(13) 0.0840(5) Uani 1 1 d . . .
O1 O 0.8032(6) 0.0539(4) 0.4974(8) 0.045(3) Uani 1 1 d . . .
O2 O 0.7109(10) 0.1342(5) 0.4239(11) 0.073(5) Uani 1 1 d . . .
O3 O 0.6049(7) 0.0545(4) 0.4307(8) 0.040(3) Uani 1 1 d . . .
O4 O 0.5244(8) 0.1352(4) 0.5038(10) 0.054(3) Uani 1 1 d . . .
O5 O 0.5331(6) 0.0584(4) 0.6235(9) 0.048(3) Uani 1 1 d . . .
O6 O 0.6392(10) 0.1420(5) 0.6834(10) 0.066(4) Uani 1 1 d . . .
O7 O 0.7335(7) 0.0563(4) 0.6942(9) 0.046(3) Uani 1 1 d . . .
O8 O 0.8242(9) 0.1303(5) 0.6059(11) 0.070(4) Uani 1 1 d . . .
N1 N 0.9039(8) 0.0567(4) 0.5148(10) 0.034(3) Uani 1 1 d . . .
N2 N 0.6772(11) 0.1756(5) 0.2911(12) 0.049(4) Uani 1 1 d . . .
N3 N 0.5822(9) 0.0355(4) 0.2693(10) 0.038(3) Uani 1 1 d . . .
N4 N 0.4052(11) 0.1868(5) 0.4821(14) 0.061(5) Uani 1 1 d . . .
N5 N 0.4345(7) 0.0614(4) 0.6019(10) 0.034(3) Uani 1 1 d . . .
N6 N 0.6342(10) 0.1967(5) 0.7918(12) 0.048(4) Uani 1 1 d . . .
N7 N 0.7441(9) 0.0292(4) 0.8497(10) 0.039(3) Uani 1 1 d . . .
N8 N 0.9741(13) 0.1632(6) 0.6326(15) 0.061(4) Uiso 1 1 d D . .
C10 C 0.9492(11) 0.0449(6) 0.6028(13) 0.049(5) Uani 1 1 d . . .
H10 H 0.9097 0.0351 0.6522 0.059 Uiso 1 1 calc R . .
C9 C 1.0508(10) 0.0472(6) 0.6194(12) 0.040(4) Uani 1 1 d . . .
H9 H 1.0800 0.0407 0.6815 0.048 Uiso 1 1 calc R . .
C2 C 1.0635(11) 0.0702(6) 0.4537(13) 0.051(5) Uani 1 1 d . . .
H2 H 1.1018 0.0780 0.4016 0.061 Uiso 1 1 calc R . .
C3 C 1.1116(10) 0.0590(5) 0.5465(13) 0.035(4) Uani 1 1 d . . .
C1 C 0.9600(10) 0.0692(6) 0.4428(12) 0.041(4) Uani 1 1 d . . .
H1 H 0.9279 0.0776 0.3832 0.049 Uiso 1 1 calc R . .
C12 C 0.679(2) 0.2174(7) 0.2487(19) 0.095(8) Uani 1 1 d . . .
H12A H 0.7034 0.2373 0.2979 0.143 Uiso 1 1 calc R . .
H12B H 0.6115 0.2252 0.2247 0.143 Uiso 1 1 calc R . .
H12C H 0.7230 0.2176 0.1952 0.143 Uiso 1 1 calc R . .
C11 C 0.7028(14) 0.1696(9) 0.3823(18) 0.074(7) Uani 1 1 d . . .
H11 H 0.7166 0.1933 0.4210 0.088 Uiso 1 1 calc R . .
C13 C 0.653(2) 0.1413(8) 0.227(2) 0.104(9) Uani 1 1 d . . .
H13A H 0.5919 0.1476 0.1876 0.156 Uiso 1 1 calc R . .
H13B H 0.6433 0.1163 0.2649 0.156 Uiso 1 1 calc R . .
H13C H 0.7077 0.1369 0.1847 0.156 Uiso 1 1 calc R . .
C14 C 0.6383(11) 0.0413(5) 0.3508(12) 0.036(4) Uani 1 1 d . . .
H14 H 0.7073 0.0353 0.3503 0.043 Uiso 1 1 calc R . .
C16 C 0.6227(14) 0.0200(7) 0.1794(14) 0.063(6) Uani 1 1 d . . .
H16A H 0.6945 0.0154 0.1903 0.094 Uiso 1 1 calc R . .
H16B H 0.6106 0.0405 0.1281 0.094 Uiso 1 1 calc R . .
H16C H 0.5899 -0.0060 0.1604 0.094 Uiso 1 1 calc R . .
C15 C 0.4751(12) 0.0464(8) 0.2654(15) 0.075(7) Uani 1 1 d . . .
H15A H 0.4369 0.0229 0.2880 0.112 Uiso 1 1 calc R . .
H15B H 0.4524 0.0530 0.1988 0.112 Uiso 1 1 calc R . .
H15C H 0.4654 0.0704 0.3067 0.112 Uiso 1 1 calc R . .
C17 C 0.4779(14) 0.1654(8) 0.5323(15) 0.064(6) Uani 1 1 d . . .
H17 H 0.4951 0.1746 0.5961 0.077 Uiso 1 1 calc R . .
C18 C 0.3529(16) 0.2209(7) 0.521(2) 0.085(8) Uani 1 1 d . . .
H18A H 0.3731 0.2241 0.5893 0.128 Uiso 1 1 calc R . .
H18B H 0.2812 0.2157 0.5132 0.128 Uiso 1 1 calc R . .
H18C H 0.3687 0.2462 0.4862 0.128 Uiso 1 1 calc R . .
C19 C 0.369(3) 0.1756(13) 0.386(3) 0.23(3) Uani 1 1 d . . .
H19A H 0.4210 0.1807 0.3409 0.345 Uiso 1 1 calc R . .
H19B H 0.3102 0.1923 0.3666 0.345 Uiso 1 1 calc R . .
H19C H 0.3510 0.1463 0.3840 0.345 Uiso 1 1 calc R . .
C6 C 0.3941(11) 0.0478(7) 0.5125(14) 0.056(6) Uani 1 1 d . . .
H6 H 0.4367 0.0384 0.4651 0.067 Uiso 1 1 calc R . .
C5 C 0.2903(10) 0.0479(6) 0.4926(13) 0.049(5) Uani 1 1 d . . .
H5 H 0.2632 0.0394 0.4310 0.059 Uiso 1 1 calc R . .
C4 C 0.2259(9) 0.0606(5) 0.5642(11) 0.027(3) Uani 1 1 d . . .
C7 C 0.2698(10) 0.0736(6) 0.6541(13) 0.050(5) Uani 1 1 d . . .
H7 H 0.2287 0.0823 0.7032 0.061 Uiso 1 1 calc R . .
C8 C 0.3708(11) 0.0737(5) 0.6711(12) 0.034(4) Uani 1 1 d . . .
H8 H 0.3983 0.0824 0.7323 0.040 Uiso 1 1 calc R . .
C20 C 0.6141(13) 0.1579(7) 0.7611(17) 0.059(6) Uani 1 1 d . . .
H20 H 0.5776 0.1409 0.8019 0.071 Uiso 1 1 calc R . .
C22 C 0.6003(15) 0.2116(7) 0.8830(15) 0.068(6) Uani 1 1 d . . .
H22A H 0.5513 0.2336 0.8707 0.101 Uiso 1 1 calc R . .
H22B H 0.6572 0.2223 0.9228 0.101 Uiso 1 1 calc R . .
H22C H 0.5697 0.1888 0.9169 0.101 Uiso 1 1 calc R . .
C21 C 0.6964(18) 0.2257(8) 0.7399(18) 0.092(8) Uani 1 1 d . . .
H21A H 0.7658 0.2164 0.7458 0.138 Uiso 1 1 calc R . .
H21B H 0.6914 0.2534 0.7677 0.138 Uiso 1 1 calc R . .
H21C H 0.6732 0.2264 0.6717 0.138 Uiso 1 1 calc R . .
C23 C 0.6960(11) 0.0481(6) 0.7741(13) 0.041(4) Uani 1 1 d . . .
H23 H 0.6289 0.0559 0.7808 0.049 Uiso 1 1 calc R . .
C24 C 0.6972(12) 0.0168(6) 0.9418(14) 0.055(5) Uani 1 1 d . . .
H24A H 0.7205 0.0353 0.9941 0.083 Uiso 1 1 calc R . .
H24B H 0.7162 -0.0117 0.9586 0.083 Uiso 1 1 calc R . .
H24C H 0.6246 0.0186 0.9322 0.083 Uiso 1 1 calc R . .
C25 C 0.8525(12) 0.0184(8) 0.8442(15) 0.074(7) Uani 1 1 d . . .
H25A H 0.8606 0.0006 0.7881 0.111 Uiso 1 1 calc R . .
H25B H 0.8760 0.0037 0.9029 0.111 Uiso 1 1 calc R . .
H25C H 0.8912 0.0438 0.8379 0.111 Uiso 1 1 calc R . .
C26 C 0.899(3) 0.1505(13) 0.581(3) 0.169(16) Uani 1 1 d U . .
H26 H 0.8983 0.1573 0.5148 0.203 Uiso 1 1 calc R . .
C27 C 1.052(3) 0.1784(9) 0.576(2) 0.134(13) Uani 1 1 d . . .
H27A H 1.0779 0.1556 0.5380 0.201 Uiso 1 1 calc R . .
H27B H 1.1059 0.1899 0.6181 0.201 Uiso 1 1 calc R . .
H27C H 1.0254 0.1999 0.5316 0.201 Uiso 1 1 calc R . .
C28 C 0.9982(19) 0.1733(11) 0.7388(18) 0.163(18) Uani 1 1 d D . .
H28A H 1.0055 0.2033 0.7467 0.245 Uiso 1 1 calc R . .
H28B H 1.0604 0.1596 0.7610 0.245 Uiso 1 1 calc R . .
H28C H 0.9441 0.1635 0.7769 0.245 Uiso 1 1 calc R . .


_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 I3 2.9376(15) . ?
Bi1 I2 2.9436(14) . ?
Bi1 I1 2.9557(14) . ?
Bi1 I5 3.2310(15) . ?
Bi1 I6 3.2569(14) . ?
Bi1 I4 3.3375(14) . ?
Bi2 I9 2.9600(16) . ?
Bi2 I7 2.9601(15) . ?
Bi2 I8 2.9991(13) . ?
Bi2 I5 3.1544(14) . ?
Bi2 I4 3.2145(14) . ?
Bi2 I6 3.2662(15) . ?
Pr1 O6 2.278(13) . ?
Pr1 O2 2.293(14) . ?
Pr1 O8 2.326(13) . ?
Pr1 O7 2.328(11) . ?
Pr1 O3 2.336(10) . ?
Pr1 O4 2.389(11) . ?
Pr1 O1 2.392(10) . ?
Pr1 O5 2.400(9) . ?
O1 N1 1.337(14) . ?
O2 C11 1.26(3) . ?
O3 C14 1.270(18) . ?
O4 C17 1.22(2) . ?
O5 N5 1.320(14) . ?
O6 C20 1.24(2) . ?
O7 C23 1.251(18) . ?
O8 C26 1.24(4) . ?
N1 C1 1.326(18) . ?
N1 C10 1.36(2) . ?
N2 C11 1.28(3) . ?
N2 C13 1.42(3) . ?
N2 C12 1.45(3) . ?
N3 C14 1.31(2) . ?
N3 C16 1.45(2) . ?
N3 C15 1.45(2) . ?
N4 C17 1.33(2) . ?
N4 C18 1.40(3) . ?
N4 C19 1.42(3) . ?
N5 C8 1.358(18) . ?
N5 C6 1.37(2) . ?
N6 C20 1.32(2) . ?
N6 C22 1.43(2) . ?
N6 C21 1.45(3) . ?
N7 C23 1.32(2) . ?
N7 C25 1.476(18) . ?
N7 C24 1.49(2) . ?
N8 C26 1.25(4) . ?
N8 C27 1.41(3) . ?
N8 C28 1.496(18) . ?
C10 C9 1.35(2) . ?
C10 H10 0.9300 . ?
C9 C3 1.37(2) . ?
C9 H9 0.9300 . ?
C2 C1 1.37(2) . ?
C2 C3 1.42(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.512(17) 1_655 ?
C1 H1 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11 H11 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C6 C5 1.38(2) . ?
C6 H6 0.9300 . ?
C5 C4 1.39(2) . ?
C5 H5 0.9300 . ?
C4 C7 1.38(2) . ?
C4 C3 1.512(17) 1_455 ?
C7 C8 1.338(19) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C20 H20 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
I3 Bi1 I2 98.54(5) . . ?
I3 Bi1 I1 94.45(4) . . ?
I2 Bi1 I1 90.74(4) . . ?
I3 Bi1 I5 88.93(4) . . ?
I2 Bi1 I5 88.40(4) . . ?
I1 Bi1 I5 176.61(4) . . ?
I3 Bi1 I6 88.09(4) . . ?
I2 Bi1 I6 171.95(4) . . ?
I1 Bi1 I6 93.29(4) . . ?
I5 Bi1 I6 87.17(4) . . ?
I3 Bi1 I4 163.77(4) . . ?
I2 Bi1 I4 94.57(4) . . ?
I1 Bi1 I4 94.90(4) . . ?
I5 Bi1 I4 81.90(4) . . ?
I6 Bi1 I4 78.16(4) . . ?
I9 Bi2 I7 95.11(5) . . ?
I9 Bi2 I8 95.23(5) . . ?
I7 Bi2 I8 88.79(4) . . ?
I9 Bi2 I5 86.13(5) . . ?
I7 Bi2 I5 90.51(4) . . ?
I8 Bi2 I5 178.52(5) . . ?
I9 Bi2 I4 168.11(4) . . ?
I7 Bi2 I4 92.95(4) . . ?
I8 Bi2 I4 93.66(4) . . ?
I5 Bi2 I4 85.07(4) . . ?
I9 Bi2 I6 91.96(5) . . ?
I7 Bi2 I6 172.73(4) . . ?
I8 Bi2 I6 92.23(4) . . ?
I5 Bi2 I6 88.30(4) . . ?
I4 Bi2 I6 79.81(4) . . ?
O6 Pr1 O2 109.1(6) . . ?
O6 Pr1 O8 73.1(5) . . ?
O2 Pr1 O8 75.1(5) . . ?
O6 Pr1 O7 80.8(5) . . ?
O2 Pr1 O7 146.7(4) . . ?
O8 Pr1 O7 77.9(4) . . ?
O6 Pr1 O3 146.7(4) . . ?
O2 Pr1 O3 77.3(5) . . ?
O8 Pr1 O3 138.2(4) . . ?
O7 Pr1 O3 112.2(4) . . ?
O6 Pr1 O4 73.8(5) . . ?
O2 Pr1 O4 72.0(5) . . ?
O8 Pr1 O4 121.4(5) . . ?
O7 Pr1 O4 140.2(4) . . ?
O3 Pr1 O4 77.7(4) . . ?
O6 Pr1 O1 142.8(4) . . ?
O2 Pr1 O1 78.7(5) . . ?
O8 Pr1 O1 74.1(4) . . ?
O7 Pr1 O1 75.4(4) . . ?
O3 Pr1 O1 70.1(3) . . ?
O4 Pr1 O1 140.3(4) . . ?
O6 Pr1 O5 82.4(5) . . ?
O2 Pr1 O5 140.2(4) . . ?
O8 Pr1 O5 143.2(5) . . ?
O7 Pr1 O5 71.3(4) . . ?
O3 Pr1 O5 74.0(4) . . ?
O4 Pr1 O5 75.4(4) . . ?
O1 Pr1 O5 115.5(4) . . ?
Bi2 I4 Bi1 78.39(3) . . ?
Bi2 I5 Bi1 80.87(4) . . ?
Bi1 I6 Bi2 78.83(3) . . ?
N1 O1 Pr1 129.2(9) . . ?
C11 O2 Pr1 144.4(15) . . ?
C14 O3 Pr1 134.3(9) . . ?
C17 O4 Pr1 136.2(14) . . ?
N5 O5 Pr1 130.5(9) . . ?
C20 O6 Pr1 164.5(16) . . ?
C23 O7 Pr1 131.3(10) . . ?
C26 O8 Pr1 149(3) . . ?
C1 N1 O1 118.9(13) . . ?
C1 N1 C10 119.9(12) . . ?
O1 N1 C10 121.1(12) . . ?
C11 N2 C13 121(2) . . ?
C11 N2 C12 121(2) . . ?
C13 N2 C12 117.6(19) . . ?
C14 N3 C16 123.0(13) . . ?
C14 N3 C15 119.7(15) . . ?
C16 N3 C15 117.3(15) . . ?
C17 N4 C18 124(2) . . ?
C17 N4 C19 123(2) . . ?
C18 N4 C19 113(2) . . ?
O5 N5 C8 120.7(13) . . ?
O5 N5 C6 120.0(12) . . ?
C8 N5 C6 119.0(12) . . ?
C20 N6 C22 121.1(18) . . ?
C20 N6 C21 123.1(18) . . ?
C22 N6 C21 115.7(18) . . ?
C23 N7 C25 119.0(14) . . ?
C23 N7 C24 125.0(13) . . ?
C25 N7 C24 116.0(14) . . ?
C26 N8 C27 113(3) . . ?
C26 N8 C28 136(3) . . ?
C27 N8 C28 110(2) . . ?
C9 C10 N1 120.8(14) . . ?
C9 C10 H10 119.6 . . ?
N1 C10 H10 119.6 . . ?
C10 C9 C3 121.1(15) . . ?
C10 C9 H9 119.5 . . ?
C3 C9 H9 119.5 . . ?
C1 C2 C3 118.6(15) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C9 C3 C2 117.6(13) . . ?
C9 C3 C4 121.2(15) . 1_655 ?
C2 C3 C4 121.2(14) . 1_655 ?
N1 C1 C2 121.9(15) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C11 N2 125(2) . . ?
O2 C11 H11 117.3 . . ?
N2 C11 H11 117.3 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C14 N3 124.4(14) . . ?
O3 C14 H14 117.8 . . ?
N3 C14 H14 117.8 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C17 N4 127(2) . . ?
O4 C17 H17 116.5 . . ?
N4 C17 H17 116.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C6 C5 120.1(16) . . ?
N5 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 C4 120.3(16) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C7 C4 C5 117.7(12) . . ?
C7 C4 C3 120.6(13) . 1_455 ?
C5 C4 C3 121.6(13) . 1_455 ?
C8 C7 C4 120.7(15) . . ?
C8 C7 H7 119.6 . . ?
C4 C7 H7 119.6 . . ?
C7 C8 N5 122.1(15) . . ?
C7 C8 H8 118.9 . . ?
N5 C8 H8 118.9 . . ?
O6 C20 N6 126(2) . . ?
O6 C20 H20 116.9 . . ?
N6 C20 H20 116.9 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O7 C23 N7 125.2(14) . . ?
O7 C23 H23 117.4 . . ?
N7 C23 H23 117.4 . . ?
N7 C24 H24A 109.5 . . ?
N7 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N7 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C25 H25A 109.5 . . ?
N7 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N7 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O8 C26 N8 129(4) . . ?
O8 C26 H26 115.3 . . ?
N8 C26 H26 115.3 . . ?
N8 C27 H27A 109.5 . . ?
N8 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N8 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N8 C28 H28A 109.5 . . ?
N8 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N8 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.40
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         4.264
_refine_diff_density_min         -1.690
_refine_diff_density_rms         0.265
####################################################################### 
# 
# 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_5-2
_database_code_depnum_ccdc_archive 'CCDC 1578980'
_audit_update_record             
;
2017-10-10 deposited with the CCDC.
2018-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H50 N8 O8 Pr, Bi2 I9'
_chemical_formula_sum            'C28 H50 Bi2 I9 N8 O8 Pr'
_chemical_formula_weight         2327.73

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n
_space_group_name_Hall           -P2yn

loop_
_symmetry_equiv_pos_as_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                   13.1331(16)
_cell_length_b                   31.137(4)
_cell_length_c                   13.5282(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.366(2)
_cell_angle_gamma                90.00
_cell_volume                     5522.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    175
_cell_measurement_reflns_used    17944
_cell_measurement_theta_min      1.64
_cell_measurement_theta_max      25.03

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4160
_exptl_absorpt_coefficient_mu    12.302
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
'TEXRAY software (Molecular Structure Corporation, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      175
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean None
_diffrn_standards_number         None
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_diffrn_reflns_number            17944
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         25.03
_reflns_number_total             9318
_reflns_number_gt                7670
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius CAD4 software'
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0537P)²+122.3267P] 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         9318
_refine_ls_number_parameters     516
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1247
_refine_ls_wR_factor_gt          0.1177
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.280
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.00146(4) 0.12645(2) 0.09150(5) 0.02017(16) Uani 1 1 d . . .
Bi2 Bi 0.28484(4) 0.150099(19) -0.01035(5) 0.01938(16) Uani 1 1 d . . .
Pr1 Pr -0.32694(5) 0.09671(2) 0.55937(5) 0.00451(16) Uani 1 1 d . . .
I1 I -0.18575(9) 0.14112(4) -0.03280(10) 0.0373(3) Uani 1 1 d . . .
I2 I -0.04822(10) 0.17792(4) 0.26324(10) 0.0384(3) Uani 1 1 d . . .
I3 I -0.08498(8) 0.04659(4) 0.16761(9) 0.0274(3) Uani 1 1 d . . .
I4 I 0.09587(9) 0.21141(4) -0.00321(10) 0.0318(3) Uani 1 1 d . . .
I5 I 0.12258(9) 0.07936(4) -0.08758(8) 0.0274(3) Uani 1 1 d . . .
I6 I 0.22516(8) 0.10887(4) 0.19969(9) 0.0333(3) Uani 1 1 d . . .
I7 I 0.32066(9) 0.18009(4) -0.21241(9) 0.0322(3) Uani 1 1 d . . .
I8 I 0.40232(10) 0.21965(5) 0.09027(11) 0.0457(4) Uani 1 1 d . . .
I9 I 0.46387(8) 0.09130(4) -0.02247(9) 0.0284(3) Uani 1 1 d . . .
O1 O -0.1968(8) 0.0527(4) 0.4966(8) 0.027(3) Uani 1 1 d . . .
O2 O -0.1750(9) 0.1322(5) 0.6031(11) 0.042(4) Uani 1 1 d . . .
O3 O -0.2657(8) 0.0566(4) 0.6969(8) 0.027(3) Uani 1 1 d . . .
O4 O -0.3591(10) 0.1430(4) 0.6852(9) 0.036(3) Uani 1 1 d . . .
O5 O -0.4659(8) 0.0586(4) 0.6242(9) 0.026(3) Uani 1 1 d . . .
O6 O -0.4728(9) 0.1364(4) 0.5037(10) 0.032(3) Uani 1 1 d . . .
O7 O -0.3952(8) 0.0540(4) 0.4289(8) 0.025(3) Uani 1 1 d . . .
O8 O -0.2868(10) 0.1347(5) 0.4213(11) 0.053(4) Uani 1 1 d . . .
N1 N -0.0960(9) 0.0562(4) 0.5139(9) 0.017(3) Uani 1 1 d . . .
N2 N -0.0237(16) 0.1637(7) 0.6292(15) 0.063(6) Uani 1 1 d DU . .
N3 N -0.2556(9) 0.0287(4) 0.8497(10) 0.019(3) Uani 1 1 d . . .
N4 N -0.3659(10) 0.1964(5) 0.7958(11) 0.025(3) Uani 1 1 d . . .
N5 N -0.5653(9) 0.0615(4) 0.6030(10) 0.020(3) Uani 1 1 d . . .
N6 N -0.5942(12) 0.1881(5) 0.4827(13) 0.036(4) Uani 1 1 d . . .
N7 N -0.4193(10) 0.0341(4) 0.2704(9) 0.019(3) Uani 1 1 d . . .
N8 N -0.3253(12) 0.1750(5) 0.2881(11) 0.030(3) Uani 1 1 d . . .
C1 C -0.0384(12) 0.0684(6) 0.4404(12) 0.026(4) Uani 1 1 d . . .
H1 H -0.0696 0.0759 0.3794 0.031 Uiso 1 1 calc R . .
C2 C 0.0654(13) 0.0700(6) 0.4534(13) 0.028(4) Uani 1 1 d . . .
H2 H 0.1046 0.0780 0.4014 0.034 Uiso 1 1 calc R . .
C3 C 0.1124(11) 0.0594(5) 0.5461(11) 0.015(3) Uani 1 1 d . . .
C4 C 0.2254(11) 0.0611(5) 0.5628(11) 0.018(3) Uani 1 1 d . . .
C5 C 0.2926(12) 0.0485(6) 0.4923(12) 0.027(4) Uani 1 1 d . . .
H5 H 0.2667 0.0399 0.4300 0.033 Uiso 1 1 calc R . .
C6 C 0.3960(12) 0.0485(6) 0.5129(13) 0.027(4) Uani 1 1 d . . .
H6 H 0.4396 0.0396 0.4650 0.032 Uiso 1 1 calc R . .
C7 C -0.6281(12) 0.0743(5) 0.6728(13) 0.024(4) Uani 1 1 d . . .
H7 H -0.6009 0.0832 0.7344 0.029 Uiso 1 1 calc R . .
C8 C -0.7305(13) 0.0741(6) 0.6538(13) 0.027(4) Uani 1 1 d . . .
H8 H -0.7724 0.0830 0.7030 0.032 Uiso 1 1 calc R . .
C9 C 0.0508(12) 0.0471(6) 0.6197(13) 0.026(4) Uani 1 1 d . . .
H9 H 0.0799 0.0398 0.6818 0.031 Uiso 1 1 calc R . .
C10 C -0.0530(12) 0.0456(6) 0.6027(13) 0.027(4) Uani 1 1 d . . .
H10 H -0.0938 0.0371 0.6531 0.032 Uiso 1 1 calc R . .
C11 C -0.104(2) 0.1492(8) 0.573(3) 0.081(10) Uani 1 1 d . . .
H11 H -0.1026 0.1530 0.5052 0.097 Uiso 1 1 calc R . .
C12 C 0.0631(16) 0.1783(7) 0.5638(17) 0.050(6) Uani 1 1 d D . .
H12A H 0.1197 0.1886 0.6053 0.075 Uiso 1 1 calc R . .
H12B H 0.0387 0.2009 0.5204 0.075 Uiso 1 1 calc R . .
H12C H 0.0846 0.1545 0.5252 0.075 Uiso 1 1 calc R . .
C13 C -0.003(2) 0.1721(13) 0.7371(19) 0.126(13) Uani 1 1 d DU . .
H13A H -0.0319 0.1992 0.7541 0.189 Uiso 1 1 calc R . .
H13B H 0.0698 0.1729 0.7519 0.189 Uiso 1 1 calc R . .
H13C H -0.0320 0.1497 0.7748 0.189 Uiso 1 1 calc R . .
C14 C -0.3036(11) 0.0475(5) 0.7749(12) 0.020(3) Uani 1 1 d . . .
H14 H -0.3717 0.0546 0.7810 0.024 Uiso 1 1 calc R . .
C15 C -0.1473(13) 0.0188(8) 0.8451(15) 0.045(6) Uani 1 1 d . . .
H15A H -0.1386 -0.0029 0.7958 0.067 Uiso 1 1 calc R . .
H15B H -0.1210 0.0085 0.9084 0.067 Uiso 1 1 calc R . .
H15C H -0.1112 0.0443 0.8281 0.067 Uiso 1 1 calc R . .
C16 C -0.3016(13) 0.0174(7) 0.9419(15) 0.039(5) Uani 1 1 d . . .
H16A H -0.2738 0.0354 0.9945 0.059 Uiso 1 1 calc R . .
H16B H -0.2872 -0.0121 0.9577 0.059 Uiso 1 1 calc R . .
H16C H -0.3741 0.0215 0.9343 0.059 Uiso 1 1 calc R . .
C17 C -0.3866(13) 0.1579(6) 0.7639(14) 0.029(4) Uani 1 1 d . . .
H17 H -0.4248 0.1402 0.8031 0.035 Uiso 1 1 calc R . .
C18 C -0.3011(19) 0.2259(7) 0.7424(17) 0.051(6) Uani 1 1 d . . .
H18A H -0.2323 0.2244 0.7704 0.076 Uiso 1 1 calc R . .
H18B H -0.3261 0.2547 0.7480 0.076 Uiso 1 1 calc R . .
H18C H -0.3025 0.2179 0.6738 0.076 Uiso 1 1 calc R . .
C19 C -0.4012(15) 0.2124(6) 0.8876(13) 0.032(4) Uani 1 1 d . . .
H19A H -0.4448 0.2367 0.8745 0.049 Uiso 1 1 calc R . .
H19B H -0.3437 0.2209 0.9303 0.049 Uiso 1 1 calc R . .
H19C H -0.4384 0.1903 0.9191 0.049 Uiso 1 1 calc R . .
C20 C -0.5213(14) 0.1676(6) 0.5331(13) 0.029(4) Uani 1 1 d . . .
H20 H -0.5043 0.1773 0.5970 0.035 Uiso 1 1 calc R . .
C21 C -0.6503(15) 0.2238(6) 0.5194(16) 0.041(5) Uani 1 1 d . . .
H21A H -0.6319 0.2280 0.5884 0.061 Uiso 1 1 calc R . .
H21B H -0.7221 0.2181 0.5108 0.061 Uiso 1 1 calc R . .
H21C H -0.6344 0.2493 0.4833 0.061 Uiso 1 1 calc R . .
C22 C -0.630(4) 0.1745(15) 0.390(3) 0.141(17) Uani 1 1 d U . .
H22A H -0.5969 0.1903 0.3404 0.212 Uiso 1 1 calc R . .
H22B H -0.7026 0.1795 0.3826 0.212 Uiso 1 1 calc R . .
H22C H -0.6169 0.1444 0.3831 0.212 Uiso 1 1 calc R . .
C23 C -0.3611(12) 0.0410(5) 0.3507(12) 0.020(3) Uani 1 1 d . . .
H23 H -0.2915 0.0359 0.3491 0.024 Uiso 1 1 calc R . .
C24 C -0.5264(13) 0.0445(7) 0.2655(13) 0.036(5) Uani 1 1 d . . .
H24A H -0.5637 0.0213 0.2932 0.054 Uiso 1 1 calc R . .
H24B H -0.5499 0.0487 0.1977 0.054 Uiso 1 1 calc R . .
H24C H -0.5369 0.0703 0.3024 0.054 Uiso 1 1 calc R . .
C25 C -0.3776(15) 0.0171(7) 0.1799(13) 0.037(5) Uani 1 1 d . . .
H25A H -0.3856 0.0381 0.1281 0.055 Uiso 1 1 calc R . .
H25B H -0.4136 -0.0086 0.1600 0.055 Uiso 1 1 calc R . .
H25C H -0.3065 0.0107 0.1924 0.055 Uiso 1 1 calc R . .
C26 C -0.2969(15) 0.1692(8) 0.3790(15) 0.041(5) Uani 1 1 d . . .
H26 H -0.2823 0.1937 0.4166 0.049 Uiso 1 1 calc R . .
C27 C -0.327(2) 0.2175(7) 0.241(2) 0.060(7) Uani 1 1 d . . .
H27A H -0.3207 0.2392 0.2918 0.090 Uiso 1 1 calc R . .
H27B H -0.3902 0.2212 0.2031 0.090 Uiso 1 1 calc R . .
H27C H -0.2712 0.2198 0.1990 0.090 Uiso 1 1 calc R . .
C28 C -0.350(2) 0.1393(8) 0.2205(18) 0.064(7) Uani 1 1 d . . .
H28A H -0.2972 0.1180 0.2272 0.096 Uiso 1 1 calc R . .
H28B H -0.3553 0.1497 0.1536 0.096 Uiso 1 1 calc R . .
H28C H -0.4138 0.1267 0.2363 0.096 Uiso 1 1 calc R . .


_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 I2 2.9275(14) . ?
Bi1 I1 2.9318(13) . ?
Bi1 I3 2.9442(13) . ?
Bi1 I4 3.2195(13) . ?
Bi1 I6 3.2508(13) . ?
Bi1 I5 3.3169(13) . ?
Bi2 I8 2.9456(14) . ?
Bi2 I7 2.9524(13) . ?
Bi2 I9 2.9921(13) . ?
Bi2 I4 3.1371(13) . ?
Bi2 I5 3.1973(12) . ?
Bi2 I6 3.2553(14) . ?
Pr1 O4 2.289(12) . ?
Pr1 O8 2.298(13) . ?
Pr1 O2 2.327(12) . ?
Pr1 O3 2.343(11) . ?
Pr1 O7 2.345(11) . ?
Pr1 O6 2.366(11) . ?
Pr1 O1 2.385(11) . ?
Pr1 O5 2.386(10) . ?
O1 N1 1.336(16) . ?
O2 C11 1.17(3) . ?
O3 C14 1.23(2) . ?
O4 C17 1.23(2) . ?
O5 N5 1.323(16) . ?
O6 C20 1.24(2) . ?
O7 C23 1.241(19) . ?
O8 C26 1.22(3) . ?
N1 C10 1.34(2) . ?
N1 C1 1.34(2) . ?
N2 C11 1.34(3) . ?
N2 C13 1.49(2) . ?
N2 C12 1.55(2) . ?
N3 C14 1.30(2) . ?
N3 C15 1.46(2) . ?
N3 C16 1.46(2) . ?
N4 C17 1.30(2) . ?
N4 C19 1.44(2) . ?
N4 C18 1.47(2) . ?
N5 C7 1.35(2) . ?
N5 C6 1.36(2) 1_455 ?
N6 C20 1.31(2) . ?
N6 C22 1.38(5) . ?
N6 C21 1.44(2) . ?
N7 C23 1.31(2) . ?
N7 C24 1.44(2) . ?
N7 C25 1.47(2) . ?
N8 C26 1.28(2) . ?
N8 C27 1.46(2) . ?
N8 C28 1.47(3) . ?
C1 C2 1.36(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.40(2) . ?
C2 H2 0.9300 . ?
C3 C9 1.37(2) . ?
C3 C4 1.49(2) . ?
C4 C8 1.39(2) 1_655 ?
C4 C5 1.39(2) . ?
C5 C6 1.37(2) . ?
C5 H5 0.9300 . ?
C6 N5 1.36(2) 1_655 ?
C6 H6 0.9300 . ?
C7 C8 1.35(2) . ?
C7 H7 0.9300 . ?
C8 C4 1.39(2) 1_455 ?
C8 H8 0.9300 . ?
C9 C10 1.37(2) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
I2 Bi1 I1 98.71(4) . . ?
I2 Bi1 I3 94.38(4) . . ?
I1 Bi1 I3 90.26(4) . . ?
I2 Bi1 I4 88.56(4) . . ?
I1 Bi1 I4 88.47(4) . . ?
I3 Bi1 I4 176.94(4) . . ?
I2 Bi1 I6 88.43(4) . . ?
I1 Bi1 I6 171.78(4) . . ?
I3 Bi1 I6 93.28(4) . . ?
I4 Bi1 I6 87.62(3) . . ?
I2 Bi1 I5 163.83(4) . . ?
I1 Bi1 I5 94.13(4) . . ?
I3 Bi1 I5 95.36(4) . . ?
I4 Bi1 I5 81.96(3) . . ?
I6 Bi1 I5 78.16(3) . . ?
I8 Bi2 I7 95.03(4) . . ?
I8 Bi2 I9 94.78(4) . . ?
I7 Bi2 I9 88.53(4) . . ?
I8 Bi2 I4 86.11(4) . . ?
I7 Bi2 I4 90.31(4) . . ?
I9 Bi2 I4 178.59(4) . . ?
I8 Bi2 I5 168.09(4) . . ?
I7 Bi2 I5 93.13(4) . . ?
I9 Bi2 I5 94.09(4) . . ?
I4 Bi2 I5 85.18(3) . . ?
I8 Bi2 I6 91.89(4) . . ?
I7 Bi2 I6 172.97(4) . . ?
I9 Bi2 I6 92.11(4) . . ?
I4 Bi2 I6 88.95(3) . . ?
I5 Bi2 I6 79.84(3) . . ?
O4 Pr1 O8 109.9(6) . . ?
O4 Pr1 O2 72.8(5) . . ?
O8 Pr1 O2 74.2(5) . . ?
O4 Pr1 O3 79.3(4) . . ?
O8 Pr1 O3 146.6(4) . . ?
O2 Pr1 O3 78.6(5) . . ?
O4 Pr1 O7 146.9(4) . . ?
O8 Pr1 O7 77.0(5) . . ?
O2 Pr1 O7 138.2(5) . . ?
O3 Pr1 O7 113.2(4) . . ?
O4 Pr1 O6 74.1(4) . . ?
O8 Pr1 O6 72.1(5) . . ?
O2 Pr1 O6 119.9(5) . . ?
O3 Pr1 O6 139.9(4) . . ?
O7 Pr1 O6 77.9(4) . . ?
O4 Pr1 O1 142.6(4) . . ?
O8 Pr1 O1 78.7(5) . . ?
O2 Pr1 O1 75.1(5) . . ?
O3 Pr1 O1 75.9(4) . . ?
O7 Pr1 O1 69.9(4) . . ?
O6 Pr1 O1 140.4(4) . . ?
O4 Pr1 O5 82.0(5) . . ?
O8 Pr1 O5 140.5(4) . . ?
O2 Pr1 O5 143.7(5) . . ?
O3 Pr1 O5 71.2(4) . . ?
O7 Pr1 O5 74.2(4) . . ?
O6 Pr1 O5 75.8(4) . . ?
O1 Pr1 O5 115.1(4) . . ?
Bi2 I4 Bi1 80.56(3) . . ?
Bi2 I5 Bi1 78.22(3) . . ?
Bi1 I6 Bi2 78.36(3) . . ?
N1 O1 Pr1 127.9(9) . . ?
C11 O2 Pr1 145(2) . . ?
C14 O3 Pr1 132.0(10) . . ?
C17 O4 Pr1 162.5(14) . . ?
N5 O5 Pr1 130.7(9) . . ?
C20 O6 Pr1 136.8(12) . . ?
C23 O7 Pr1 133.3(10) . . ?
C26 O8 Pr1 144.2(15) . . ?
O1 N1 C10 120.0(13) . . ?
O1 N1 C1 119.4(13) . . ?
C10 N1 C1 120.6(13) . . ?
C11 N2 C13 135(2) . . ?
C11 N2 C12 111(2) . . ?
C13 N2 C12 114(2) . . ?
C14 N3 C15 119.4(14) . . ?
C14 N3 C16 124.6(13) . . ?
C15 N3 C16 116.0(13) . . ?
C17 N4 C19 122.4(17) . . ?
C17 N4 C18 121.9(17) . . ?
C19 N4 C18 115.7(16) . . ?
O5 N5 C7 120.3(13) . . ?
O5 N5 C6 119.2(13) . 1_455 ?
C7 N5 C6 120.3(13) . 1_455 ?
C20 N6 C22 122(3) . . ?
C20 N6 C21 124.9(17) . . ?
C22 N6 C21 113(2) . . ?
C23 N7 C24 121.5(13) . . ?
C23 N7 C25 121.6(14) . . ?
C24 N7 C25 116.9(13) . . ?
C26 N8 C27 122.6(19) . . ?
C26 N8 C28 122.4(18) . . ?
C27 N8 C28 114.8(17) . . ?
N1 C1 C2 121.3(15) . . ?
N1 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C1 C2 C3 119.3(16) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C9 C3 C2 117.9(14) . . ?
C9 C3 C4 121.6(14) . . ?
C2 C3 C4 120.6(14) . . ?
C8 C4 C5 116.1(14) 1_655 . ?
C8 C4 C3 120.3(14) 1_655 . ?
C5 C4 C3 123.5(14) . . ?
C6 C5 C4 121.4(16) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
N5 C6 C5 119.8(15) 1_655 . ?
N5 C6 H6 120.1 1_655 . ?
C5 C6 H6 120.1 . . ?
N5 C7 C8 120.5(15) . . ?
N5 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C4 121.8(16) . 1_455 ?
C7 C8 H8 119.1 . . ?
C4 C8 H8 119.1 1_455 . ?
C10 C9 C3 120.7(15) . . ?
C10 C9 H9 119.7 . . ?
C3 C9 H9 119.7 . . ?
N1 C10 C9 120.4(15) . . ?
N1 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
O2 C11 N2 125(3) . . ?
O2 C11 H11 117.4 . . ?
N2 C11 H11 117.4 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C14 N3 124.9(14) . . ?
O3 C14 H14 117.6 . . ?
N3 C14 H14 117.6 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 N4 124.5(19) . . ?
O4 C17 H17 117.7 . . ?
N4 C17 H17 117.7 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O6 C20 N6 126.0(18) . . ?
O6 C20 H20 117.0 . . ?
N6 C20 H20 117.0 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O7 C23 N7 122.6(14) . . ?
O7 C23 H23 118.7 . . ?
N7 C23 H23 118.7 . . ?
N7 C24 H24A 109.5 . . ?
N7 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N7 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C25 H25A 109.5 . . ?
N7 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N7 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O8 C26 N8 126(2) . . ?
O8 C26 H26 116.8 . . ?
N8 C26 H26 116.8 . . ?
N8 C27 H27A 109.5 . . ?
N8 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N8 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N8 C28 H28A 109.5 . . ?
N8 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N8 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.955
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.955
_refine_diff_density_max         4.800
_refine_diff_density_min         -2.698
_refine_diff_density_rms         0.291
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1578976'
_audit_update_record             
;
2017-10-10 deposited with the CCDC.
2018-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H53 N8 O8 Sm, Ag6 I9'
_chemical_formula_sum            'C26 H53 Ag6 I9 N8 O8 Sm'
_chemical_formula_weight         2545.44

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_space_group_name_Hall           -P1

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

_cell_length_a                   10.455(2)
_cell_length_b                   14.619(3)
_cell_length_c                   20.018(4)
_cell_angle_alpha                79.58(3)
_cell_angle_beta                 80.96(3)
_cell_angle_gamma                89.11(3)
_cell_volume                     2971.3(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    29074
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2300
_exptl_absorpt_coefficient_mu    7.624
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_T_max  0.049
_exptl_absorpt_process_details   
'TEXRAY software (Molecular Structure Corporation, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean None
_diffrn_standards_number         None
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_diffrn_reflns_number            29074
_diffrn_reflns_av_R_equivalents  0.1652
_diffrn_reflns_av_sigmaI/netI    0.3258
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         27.48
_reflns_number_total             13379
_reflns_number_gt                5054
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius CAD4 software'
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0908P)²+0.0000P] 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         13379
_refine_ls_number_parameters     499
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.2147
_refine_ls_R_factor_gt           0.0935
_refine_ls_wR_factor_ref         0.2623
_refine_ls_wR_factor_gt          0.2096
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_restrained_S_all      3.182
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.9469(4) 0.7396(2) 0.24720(18) 0.0419(10) Uani 1 1 d . . .
I1 I 0.3522(6) 1.1901(3) 0.2325(3) 0.0548(15) Uani 1 1 d . . .
I2 I 0.6834(6) 1.4256(3) 0.1590(3) 0.0588(15) Uani 1 1 d . . .
I3 I 0.3003(6) 1.4538(3) 0.3174(3) 0.0618(16) Uani 1 1 d . . .
I4 I 0.6153(6) 1.2394(3) 0.3961(3) 0.0629(16) Uani 1 1 d . . .
I5 I 0.4881(7) 0.9441(3) 0.3944(3) 0.0670(18) Uani 1 1 d . . .
I6 I 0.7858(7) 1.1153(4) 0.2054(3) 0.0704(18) Uani 1 1 d . . .
I7 I 0.3008(7) 1.4828(4) 0.0812(3) 0.0675(17) Uani 1 1 d . . .
I8 I 0.5624(9) 1.2240(4) 0.0174(3) 0.092(3) Uani 1 1 d . . .
I9 I 0.1911(7) 1.1724(4) 0.4696(3) 0.0791(19) Uani 1 1 d . . .
Ag1 Ag 0.5523(9) 1.4086(5) 0.0400(4) 0.078(2) Uani 1 1 d . . .
Ag2 Ag 0.3569(9) 1.2662(5) 0.3568(4) 0.076(2) Uani 1 1 d . . .
Ag3 Ag 0.4146(8) 1.3905(5) 0.1990(4) 0.075(2) Uani 1 1 d . . .
Ag4 Ag 0.6108(8) 1.2403(4) 0.1491(4) 0.075(2) Uani 1 1 d . . .
Ag5 Ag 0.5683(9) 1.1206(5) 0.3057(4) 0.081(2) Uani 1 1 d . . .
Ag6 Ag 0.4348(9) 1.0929(5) 0.4720(4) 0.083(2) Uani 1 1 d . . .
O1 O 0.796(6) 0.831(3) 0.184(2) 0.059(15) Uani 1 1 d . . .
O2 O 0.734(5) 0.704(3) 0.306(2) 0.048(13) Uani 1 1 d . . .
O3 O 0.977(8) 0.689(4) 0.363(3) 0.08(2) Uani 1 1 d U . .
O5 O 0.976(8) 0.691(4) 0.139(3) 0.09(3) Uani 1 1 d . . .
O6 O 0.937(6) 0.572(3) 0.269(3) 0.064(17) Uani 1 1 d . . .
O7 O 0.940(8) 0.871(4) 0.300(4) 0.10(2) Uani 1 1 d . . .
O8 O 1.174(6) 0.711(4) 0.244(3) 0.08(2) Uani 1 1 d . . .
N1 N 0.681(6) 0.645(4) 0.358(3) 0.046(15) Uani 1 1 d . . .
N2 N 1.384(6) 0.698(4) 0.223(3) 0.050(16) Uani 1 1 d . . .
N3 N 0.607(9) 0.909(4) 0.164(4) 0.08(2) Uani 1 1 d U . .
N4 N 0.960(7) 0.986(4) 0.356(3) 0.052(17) Uani 1 1 d . . .
N5 N 0.965(10) 0.677(5) 0.033(3) 0.08(3) Uani 1 1 d . . .
N6 N 0.973(7) 0.421(4) 0.267(4) 0.058(18) Uani 1 1 d . . .
N7 N 1.14(4) 1.01(3) 0.11(2) 0.41(18) Uani 1 1 d U . .
N8 N 1.114(17) 0.658(7) 0.439(9) 0.19(6) Uiso 1 1 d D . .
C1 C 0.897(10) 0.925(5) 0.336(4) 0.06(2) Uiso 1 1 d . . .
H1 H 0.8080 0.9227 0.3503 0.075 Uiso 1 1 calc R . .
C2 C 0.690(9) 0.871(5) 0.206(4) 0.06(2) Uani 1 1 d . . .
H2 H 0.6701 0.8732 0.2527 0.067 Uiso 1 1 calc R . .
C3 C 0.659(10) 0.675(5) 0.417(4) 0.07(3) Uani 1 1 d . . .
H3 H 0.6896 0.7325 0.4210 0.080 Uiso 1 1 calc R . .
C4 C 0.637(7) 0.559(4) 0.353(4) 0.045(18) Uani 1 1 d . . .
H4 H 0.6546 0.5381 0.3114 0.054 Uiso 1 1 calc R . .
C5 C 1.264(7) 0.690(4) 0.209(4) 0.043(18) Uani 1 1 d . . .
H5 H 1.2534 0.6669 0.1694 0.052 Uiso 1 1 calc R . .
C6 C 1.496(8) 0.665(5) 0.183(4) 0.06(2) Uani 1 1 d . . .
H6A H 1.5133 0.6019 0.2026 0.090 Uiso 1 1 calc R . .
H6B H 1.5696 0.7035 0.1814 0.090 Uiso 1 1 calc R . .
H6C H 1.4791 0.6665 0.1365 0.090 Uiso 1 1 calc R . .
C7 C 1.414(12) 0.726(6) 0.285(4) 0.09(3) Uani 1 1 d . . .
H7A H 1.3877 0.7895 0.2855 0.130 Uiso 1 1 calc R . .
H7B H 1.5051 0.7215 0.2860 0.130 Uiso 1 1 calc R . .
H7C H 1.3677 0.6866 0.3249 0.130 Uiso 1 1 calc R . .
C8 C 0.906(11) 1.054(6) 0.394(5) 0.09(4) Uani 1 1 d . . .
H8A H 0.8153 1.0592 0.3913 0.138 Uiso 1 1 calc R . .
H8B H 0.9487 1.1125 0.3752 0.138 Uiso 1 1 calc R . .
H8C H 0.9174 1.0356 0.4412 0.138 Uiso 1 1 calc R . .
C9 C 0.974(10) 0.508(5) 0.242(5) 0.07(3) Uani 1 1 d . . .
H9 H 1.0087 0.5243 0.1954 0.090 Uiso 1 1 calc R . .
C10 C 0.587(9) 0.616(5) 0.475(4) 0.07(3) Uani 1 1 d . . .
H10 H 0.5713 0.6364 0.5168 0.080 Uiso 1 1 calc R . .
C11 C 0.567(7) 0.502(4) 0.409(3) 0.035(16) Uani 1 1 d . . .
H11 H 0.5367 0.4438 0.4039 0.042 Uiso 1 1 calc R . .
C12 C 0.490(10) 0.954(6) 0.191(5) 0.09(4) Uani 1 1 d U . .
H12A H 0.4460 0.9141 0.2309 0.142 Uiso 1 1 calc R . .
H12B H 0.4346 0.9670 0.1567 0.142 Uiso 1 1 calc R . .
H12C H 0.5138 1.0115 0.2033 0.142 Uiso 1 1 calc R . .
C13 C 0.541(7) 0.529(4) 0.470(3) 0.041(17) Uani 1 1 d . . .
C14 C 1.029(17) 0.665(10) -0.033(5) 0.17(8) Uani 1 1 d . . .
H14A H 1.0875 0.7157 -0.0521 0.260 Uiso 1 1 calc R . .
H14B H 0.9655 0.6622 -0.0626 0.260 Uiso 1 1 calc R . .
H14C H 1.0758 0.6075 -0.0285 0.260 Uiso 1 1 calc R . .
C15 C 1.011(12) 0.346(6) 0.230(6) 0.11(4) Uani 1 1 d . . .
H15A H 0.9395 0.3039 0.2351 0.163 Uiso 1 1 calc R . .
H15B H 1.0826 0.3141 0.2473 0.163 Uiso 1 1 calc R . .
H15C H 1.0361 0.3722 0.1819 0.163 Uiso 1 1 calc R . .
C16 C 0.651(11) 0.916(6) 0.087(5) 0.08(3) Uiso 1 1 d . . .
H16A H 0.6498 0.9796 0.0651 0.121 Uiso 1 1 calc R . .
H16B H 0.5937 0.8796 0.0691 0.121 Uiso 1 1 calc R . .
H16C H 0.7374 0.8925 0.0796 0.121 Uiso 1 1 calc R . .
C17 C 1.030(14) 0.693(6) 0.077(5) 0.11(5) Uani 1 1 d . . .
H17 H 1.1181 0.7060 0.0643 0.126 Uiso 1 1 calc R . .
C18 C 0.928(16) 0.388(6) 0.337(5) 0.15(7) Uani 1 1 d . . .
H18A H 0.9170 0.3215 0.3453 0.221 Uiso 1 1 calc R . .
H18B H 0.8460 0.4158 0.3505 0.221 Uiso 1 1 calc R . .
H18C H 0.9893 0.4041 0.3644 0.221 Uiso 1 1 calc R . .
C19 C 0.823(15) 0.666(10) 0.041(10) 0.17(7) Uani 1 1 d . . .
H19A H 0.7991 0.6590 -0.0024 0.257 Uiso 1 1 calc R . .
H19B H 0.7820 0.7207 0.0547 0.257 Uiso 1 1 calc R . .
H19C H 0.7945 0.6126 0.0749 0.257 Uiso 1 1 calc R . .
O1F O 1.064(7) 0.859(4) 0.161(4) 0.09(2) Uani 1 1 d . . .
C20 C 1.22(3) 0.612(16) 0.468(12) 0.29(12) Uiso 1 1 d . . .
H20A H 1.2396 0.6424 0.5045 0.437 Uiso 1 1 calc R . .
H20B H 1.2958 0.6150 0.4336 0.437 Uiso 1 1 calc R . .
H20C H 1.1979 0.5480 0.4870 0.437 Uiso 1 1 calc R . .
C21 C 1.052(19) 0.665(13) 0.396(7) 0.18(7) Uani 1 1 d U . .
H21 H 1.0902 0.6199 0.3720 0.213 Uiso 1 1 calc R . .
C22 C 1.156(7) 0.753(4) 0.451(3) 0.037(14) Uiso 1 1 d D . .
H22A H 1.2097 0.7444 0.4864 0.055 Uiso 1 1 calc R . .
H22B H 1.0801 0.7873 0.4656 0.055 Uiso 1 1 calc R . .
H22C H 1.2029 0.7876 0.4094 0.055 Uiso 1 1 calc R . .
C23 C 1.158(16) 1.102(10) 0.090(8) 0.14(6) Uiso 1 1 d . . .
H23A H 1.0934 1.1304 0.1189 0.215 Uiso 1 1 calc R . .
H23B H 1.1501 1.1234 0.0428 0.215 Uiso 1 1 calc R . .
H23C H 1.2425 1.1175 0.0979 0.215 Uiso 1 1 calc R . .
C24 C 1.063(18) 0.938(11) 0.151(9) 0.17(9) Uani 1 1 d U . .
H24 H 0.9968 0.9620 0.1788 0.203 Uiso 1 1 calc R . .
C25 C 1.22(4) 0.96(2) 0.069(19) 0.4(2) Uiso 1 1 d . . .
H25A H 1.3037 0.9971 0.0593 0.534 Uiso 1 1 calc R . .
H25B H 1.1924 0.9589 0.0273 0.534 Uiso 1 1 calc R . .
H25C H 1.2354 0.9019 0.0941 0.534 Uiso 1 1 calc R . .
C26 C 1.093(17) 0.999(11) 0.338(8) 0.19(8) Uani 1 1 d . . .
H26A H 1.1328 0.9910 0.3791 0.282 Uiso 1 1 calc R . .
H26B H 1.1114 1.0614 0.3130 0.282 Uiso 1 1 calc R . .
H26C H 1.1278 0.9553 0.3103 0.282 Uiso 1 1 calc R . .


_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
Sm1 O7 2.35(5) . ?
Sm1 O2 2.36(6) . ?
Sm1 O5 2.37(5) . ?
Sm1 O3 2.38(5) . ?
Sm1 O8 2.39(6) . ?
Sm1 O1 2.41(4) . ?
Sm1 O1F 2.41(7) . ?
Sm1 O6 2.41(4) . ?
I1 Ag2 2.910(8) . ?
I1 Ag3 2.945(9) . ?
I1 Ag5 2.952(9) . ?
I1 Ag4 2.973(11) . ?
I2 Ag3 2.827(11) . ?
I2 Ag4 2.874(9) . ?
I2 Ag1 2.977(9) . ?
I3 Ag3 2.787(9) . ?
I3 Ag2 2.794(8) . ?
I4 Ag5 2.825(8) . ?
I4 Ag6 2.916(11) . ?
I4 Ag2 2.932(10) . ?
I5 Ag6 2.869(8) 2_676 ?
I5 Ag6 2.894(8) . ?
I5 Ag5 2.909(10) . ?
I6 Ag4 2.786(8) . ?
I6 Ag5 2.796(11) . ?
I7 Ag1 2.877(11) 2_685 ?
I7 Ag1 2.886(10) . ?
I7 Ag3 2.911(8) . ?
I8 Ag4 2.812(8) . ?
I8 Ag1 2.813(9) . ?
I9 Ag2 2.777(11) . ?
I9 Ag6 2.788(11) . ?
Ag1 I7 2.877(10) 2_685 ?
Ag1 Ag4 3.102(9) . ?
Ag1 Ag1 3.133(12) 2_685 ?
Ag1 Ag3 3.248(11) . ?
Ag2 Ag5 3.224(10) . ?
Ag2 Ag6 3.289(10) . ?
Ag2 Ag3 3.316(11) . ?
Ag3 Ag4 3.169(10) . ?
Ag4 Ag5 3.269(10) . ?
Ag5 Ag6 3.357(11) . ?
Ag6 I5 2.869(8) 2_676 ?
Ag6 Ag6 3.123(14) 2_676 ?
O1 C2 1.29(9) . ?
O2 N1 1.28(7) . ?
O3 C21 1.1(2) . ?
O5 C17 1.28(12) . ?
O6 C9 1.19(9) . ?
O7 C1 1.20(9) . ?
O8 C5 1.17(8) . ?
N1 C3 1.32(9) . ?
N1 C4 1.38(8) . ?
N2 C5 1.34(9) . ?
N2 C6 1.45(9) . ?
N2 C7 1.45(9) . ?
N3 C2 1.35(9) . ?
N3 C12 1.46(11) . ?
N3 C16 1.51(11) . ?
N4 C1 1.27(10) . ?
N4 C26 1.39(17) . ?
N4 C8 1.41(10) . ?
N5 C17 1.24(12) . ?
N5 C14 1.43(12) . ?
N5 C19 1.48(16) . ?
N6 C9 1.29(9) . ?
N6 C18 1.40(11) . ?
N6 C15 1.44(10) . ?
N7 C25 1.3(4) . ?
N7 C24 1.4(4) . ?
N7 C23 1.4(4) . ?
N8 C21 1.1(2) . ?
N8 C20 1.4(3) . ?
N8 C22 1.54(6) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C10 1.42(11) . ?
C3 H3 0.9300 . ?
C4 C11 1.38(10) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9 0.9300 . ?
C10 C13 1.39(9) . ?
C10 H10 0.9300 . ?
C11 C13 1.35(8) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C13 1.49(14) 2_666 ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
O1F C24 1.13(15) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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
O7 Sm1 O2 87(2) . . ?
O7 Sm1 O5 144(2) . . ?
O2 Sm1 O5 110(2) . . ?
O7 Sm1 O3 72(2) . . ?
O2 Sm1 O3 77(2) . . ?
O5 Sm1 O3 141.6(18) . . ?
O7 Sm1 O8 97(2) . . ?
O2 Sm1 O8 147.1(19) . . ?
O5 Sm1 O8 85(2) . . ?
O3 Sm1 O8 74(2) . . ?
O7 Sm1 O1 81(2) . . ?
O2 Sm1 O1 71.0(18) . . ?
O5 Sm1 O1 75.5(17) . . ?
O3 Sm1 O1 138(2) . . ?
O8 Sm1 O1 142(2) . . ?
O7 Sm1 O1F 76(3) . . ?
O2 Sm1 O1F 139.9(18) . . ?
O5 Sm1 O1F 71(2) . . ?
O3 Sm1 O1F 129(3) . . ?
O8 Sm1 O1F 72(2) . . ?
O1 Sm1 O1F 71(2) . . ?
O7 Sm1 O6 144(2) . . ?
O2 Sm1 O6 75.9(17) . . ?
O5 Sm1 O6 72.6(19) . . ?
O3 Sm1 O6 73(2) . . ?
O8 Sm1 O6 82(2) . . ?
O1 Sm1 O6 121(2) . . ?
O1F Sm1 O6 136(2) . . ?
Ag2 I1 Ag3 69.0(2) . . ?
Ag2 I1 Ag5 66.7(2) . . ?
Ag3 I1 Ag5 100.5(3) . . ?
Ag2 I1 Ag4 104.2(3) . . ?
Ag3 I1 Ag4 64.8(2) . . ?
Ag5 I1 Ag4 67.0(2) . . ?
Ag3 I2 Ag4 67.5(3) . . ?
Ag3 I2 Ag1 68.0(3) . . ?
Ag4 I2 Ag1 64.0(2) . . ?
Ag3 I3 Ag2 72.9(2) . . ?
Ag5 I4 Ag6 71.6(3) . . ?
Ag5 I4 Ag2 68.1(2) . . ?
Ag6 I4 Ag2 68.5(3) . . ?
Ag6 I5 Ag6 65.6(3) 2_676 . ?
Ag6 I5 Ag5 117.8(3) 2_676 . ?
Ag6 I5 Ag5 70.7(2) . . ?
Ag4 I6 Ag5 71.7(3) . . ?
Ag1 I7 Ag1 65.9(3) 2_685 . ?
Ag1 I7 Ag3 123.8(3) 2_685 . ?
Ag1 I7 Ag3 68.1(2) . . ?
Ag4 I8 Ag1 66.9(2) . . ?
Ag2 I9 Ag6 72.5(3) . . ?
I8 Ag1 I7 105.6(3) . 2_685 ?
I8 Ag1 I7 117.6(4) . . ?
I7 Ag1 I7 114.1(3) 2_685 . ?
I8 Ag1 I2 110.3(3) . . ?
I7 Ag1 I2 107.8(3) 2_685 . ?
I7 Ag1 I2 101.1(3) . . ?
I8 Ag1 Ag4 56.5(2) . . ?
I7 Ag1 Ag4 135.0(3) 2_685 . ?
I7 Ag1 Ag4 110.4(3) . . ?
I2 Ag1 Ag4 56.4(2) . . ?
I8 Ag1 Ag1 132.4(4) . 2_685 ?
I7 Ag1 Ag1 57.2(3) 2_685 2_685 ?
I7 Ag1 Ag1 56.9(3) . 2_685 ?
I2 Ag1 Ag1 117.2(4) . 2_685 ?
Ag4 Ag1 Ag1 166.1(4) . 2_685 ?
I8 Ag1 Ag3 103.9(3) . . ?
I7 Ag1 Ag3 149.5(3) 2_685 . ?
I7 Ag1 Ag3 56.3(2) . . ?
I2 Ag1 Ag3 53.8(2) . . ?
Ag4 Ag1 Ag3 59.8(2) . . ?
Ag1 Ag1 Ag3 106.3(4) 2_685 . ?
I9 Ag2 I3 114.8(3) . . ?
I9 Ag2 I1 113.0(3) . . ?
I3 Ag2 I1 103.4(2) . . ?
I9 Ag2 I4 104.4(3) . . ?
I3 Ag2 I4 112.5(3) . . ?
I1 Ag2 I4 108.8(3) . . ?
I9 Ag2 Ag5 108.0(3) . . ?
I3 Ag2 Ag5 137.2(4) . . ?
I1 Ag2 Ag5 57.2(2) . . ?
I4 Ag2 Ag5 54.4(2) . . ?
I9 Ag2 Ag6 53.9(2) . . ?
I3 Ag2 Ag6 150.6(3) . . ?
I1 Ag2 Ag6 105.9(2) . . ?
I4 Ag2 Ag6 55.6(2) . . ?
Ag5 Ag2 Ag6 62.0(2) . . ?
I9 Ag2 Ag3 152.0(4) . . ?
I3 Ag2 Ag3 53.4(2) . . ?
I1 Ag2 Ag3 56.0(2) . . ?
I4 Ag2 Ag3 103.6(3) . . ?
Ag5 Ag2 Ag3 87.7(3) . . ?
Ag6 Ag2 Ag3 149.3(3) . . ?
I3 Ag3 I2 116.1(3) . . ?
I3 Ag3 I7 110.0(3) . . ?
I2 Ag3 I7 104.2(3) . . ?
I3 Ag3 I1 102.7(3) . . ?
I2 Ag3 I1 112.2(3) . . ?
I7 Ag3 I1 111.8(3) . . ?
I3 Ag3 Ag4 141.8(3) . . ?
I2 Ag3 Ag4 56.9(2) . . ?
I7 Ag3 Ag4 107.9(3) . . ?
I1 Ag3 Ag4 58.0(2) . . ?
I3 Ag3 Ag1 156.3(3) . . ?
I2 Ag3 Ag1 58.2(2) . . ?
I7 Ag3 Ag1 55.6(2) . . ?
I1 Ag3 Ag1 100.3(3) . . ?
Ag4 Ag3 Ag1 57.8(2) . . ?
I3 Ag3 Ag2 53.7(2) . . ?
I2 Ag3 Ag2 110.1(3) . . ?
I7 Ag3 Ag2 145.8(4) . . ?
I1 Ag3 Ag2 55.0(2) . . ?
Ag4 Ag3 Ag2 91.4(2) . . ?
Ag1 Ag3 Ag2 149.0(3) . . ?
I6 Ag4 I8 116.4(3) . . ?
I6 Ag4 I2 108.9(3) . . ?
I8 Ag4 I2 113.4(3) . . ?
I6 Ag4 I1 106.6(3) . . ?
I8 Ag4 I1 100.9(3) . . ?
I2 Ag4 I1 110.0(3) . . ?
I6 Ag4 Ag1 150.2(4) . . ?
I8 Ag4 Ag1 56.6(2) . . ?
I2 Ag4 Ag1 59.6(2) . . ?
I1 Ag4 Ag1 103.1(3) . . ?
I6 Ag4 Ag3 137.2(3) . . ?
I8 Ag4 Ag3 106.0(3) . . ?
I2 Ag4 Ag3 55.5(2) . . ?
I1 Ag4 Ag3 57.2(2) . . ?
Ag1 Ag4 Ag3 62.4(2) . . ?
I6 Ag4 Ag5 54.3(2) . . ?
I8 Ag4 Ag5 139.3(3) . . ?
I2 Ag4 Ag5 106.4(3) . . ?
I1 Ag4 Ag5 56.2(2) . . ?
Ag1 Ag4 Ag5 151.8(3) . . ?
Ag3 Ag4 Ag5 89.5(3) . . ?
I6 Ag5 I4 110.4(4) . . ?
I6 Ag5 I5 115.9(3) . . ?
I4 Ag5 I5 104.9(3) . . ?
I6 Ag5 I1 106.9(3) . . ?
I4 Ag5 I1 110.6(3) . . ?
I5 Ag5 I1 108.2(3) . . ?
I6 Ag5 Ag2 139.9(3) . . ?
I4 Ag5 Ag2 57.5(2) . . ?
I5 Ag5 Ag2 104.2(3) . . ?
I1 Ag5 Ag2 56.0(2) . . ?
I6 Ag5 Ag4 54.0(2) . . ?
I4 Ag5 Ag4 108.5(3) . . ?
I5 Ag5 Ag4 146.5(3) . . ?
I1 Ag5 Ag4 56.8(2) . . ?
Ag2 Ag5 Ag4 91.3(3) . . ?
I6 Ag5 Ag6 149.7(3) . . ?
I4 Ag5 Ag6 55.5(2) . . ?
I5 Ag5 Ag6 54.4(2) . . ?
I1 Ag5 Ag6 103.3(3) . . ?
Ag2 Ag5 Ag6 59.9(2) . . ?
Ag4 Ag5 Ag6 151.1(3) . . ?
I9 Ag6 I5 114.2(3) . 2_676 ?
I9 Ag6 I5 115.5(3) . . ?
I5 Ag6 I5 114.4(3) 2_676 . ?
I9 Ag6 I4 104.5(3) . . ?
I5 Ag6 I4 103.2(3) 2_676 . ?
I5 Ag6 I4 103.0(3) . . ?
I9 Ag6 Ag6 140.8(5) . 2_676 ?
I5 Ag6 Ag6 57.6(2) 2_676 2_676 ?
I5 Ag6 Ag6 56.8(2) . 2_676 ?
I4 Ag6 Ag6 114.6(5) . 2_676 ?
I9 Ag6 Ag2 53.6(2) . . ?
I5 Ag6 Ag2 141.0(3) 2_676 . ?
I5 Ag6 Ag2 103.0(3) . . ?
I4 Ag6 Ag2 56.0(2) . . ?
Ag6 Ag6 Ag2 157.4(4) 2_676 . ?
I9 Ag6 Ag5 104.2(3) . . ?
I5 Ag6 Ag5 139.5(4) 2_676 . ?
I5 Ag6 Ag5 54.9(2) . . ?
I4 Ag6 Ag5 53.0(2) . . ?
Ag6 Ag6 Ag5 99.5(4) 2_676 . ?
Ag2 Ag6 Ag5 58.0(2) . . ?
C2 O1 Sm1 130(4) . . ?
N1 O2 Sm1 136(4) . . ?
C21 O3 Sm1 142(9) . . ?
C17 O5 Sm1 154(8) . . ?
C9 O6 Sm1 139(6) . . ?
C1 O7 Sm1 158(7) . . ?
C5 O8 Sm1 141(6) . . ?
O2 N1 C3 116(6) . . ?
O2 N1 C4 123(6) . . ?
C3 N1 C4 120(7) . . ?
C5 N2 C6 121(6) . . ?
C5 N2 C7 125(7) . . ?
C6 N2 C7 113(7) . . ?
C2 N3 C12 120(8) . . ?
C2 N3 C16 117(8) . . ?
C12 N3 C16 122(7) . . ?
C1 N4 C26 123(8) . . ?
C1 N4 C8 126(8) . . ?
C26 N4 C8 110(8) . . ?
C17 N5 C14 120(10) . . ?
C17 N5 C19 128(10) . . ?
C14 N5 C19 112(10) . . ?
C9 N6 C18 121(7) . . ?
C9 N6 C15 126(9) . . ?
C18 N6 C15 113(7) . . ?
C25 N7 C24 100(10) . . ?
C25 N7 C23 112(10) . . ?
C24 N7 C23 147(10) . . ?
C21 N8 C20 147(10) . . ?
C21 N8 C22 112(10) . . ?
C20 N8 C22 92(10) . . ?
O7 C1 N4 127(10) . . ?
O7 C1 H1 116.3 . . ?
N4 C1 H1 116.3 . . ?
O1 C2 N3 123(7) . . ?
O1 C2 H2 118.7 . . ?
N3 C2 H2 118.7 . . ?
N1 C3 C10 118(7) . . ?
N1 C3 H3 120.8 . . ?
C10 C3 H3 120.8 . . ?
N1 C4 C11 122(6) . . ?
N1 C4 H4 119.1 . . ?
C11 C4 H4 119.1 . . ?
O8 C5 N2 121(7) . . ?
O8 C5 H5 119.5 . . ?
N2 C5 H5 119.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O6 C9 N6 129(10) . . ?
O6 C9 H9 115.6 . . ?
N6 C9 H9 115.6 . . ?
C13 C10 C3 122(6) . . ?
C13 C10 H10 119.2 . . ?
C3 C10 H10 119.2 . . ?
C13 C11 C4 120(6) . . ?
C13 C11 H11 120.0 . . ?
C4 C11 H11 120.0 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 C10 118(6) . . ?
C11 C13 C13 121(7) . 2_666 ?
C10 C13 C13 121(6) . 2_666 ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C15 H15A 109.5 . . ?
N6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 O5 120(10) . . ?
N5 C17 H17 120.0 . . ?
O5 C17 H17 120.0 . . ?
N6 C18 H18A 109.5 . . ?
N6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C24 O1F Sm1 134(8) . . ?
N8 C20 H20A 109.5 . . ?
N8 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N8 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 N8 161(10) . . ?
O3 C21 H21 99.3 . . ?
N8 C21 H21 99.3 . . ?
N8 C22 H22A 109.5 . . ?
N8 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N8 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C23 H23A 109.5 . . ?
N7 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N7 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1F C24 N7 134(10) . . ?
O1F C24 H24 113.2 . . ?
N7 C24 H24 113.2 . . ?
N7 C25 H25A 109.5 . . ?
N7 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N7 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         2.412
_refine_diff_density_min         -3.796
_refine_diff_density_rms         0.323
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1578977'
_audit_update_record             
;
2017-10-10 deposited with the CCDC.
2018-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H50 La N8 O8, Bi2 I9'
_chemical_formula_sum            'C28 H50 Bi2 I9 La N8 O8'
_chemical_formula_weight         2325.73

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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c
_space_group_name_Hall           -P2ybc

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

_cell_length_a                   13.368(3)
_cell_length_b                   31.511(6)
_cell_length_c                   18.594(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 132.855(10)
_cell_angle_gamma                90.00
_cell_volume                     5741.8(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    18574
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      24.95

_exptl_crystal_description       Tabloid
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4152
_exptl_absorpt_coefficient_mu    11.727
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
'TEXRAY software (Molecular Structure Corporation, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean None
_diffrn_standards_number         None
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_diffrn_reflns_number            18574
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         24.95
_reflns_number_total             9816
_reflns_number_gt                7160
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius CAD4 software'
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0330P)²+436.7431P] 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         9816
_refine_ls_number_parameters     497
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.0905
_refine_ls_wR_factor_ref         0.2033
_refine_ls_wR_factor_gt          0.1906
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0.016
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La La 0.11798(13) 0.40185(5) 0.44265(9) 0.0281(3) Uani 1 1 d . . .
Bi1 Bi -0.08567(10) 0.12630(3) 0.41035(7) 0.0357(3) Uani 1 1 d . . .
Bi2 Bi 0.29843(10) 0.14968(3) 0.51280(7) 0.0352(3) Uani 1 1 d . . .
I1 I 0.5341(2) 0.17989(8) 0.71192(16) 0.0672(6) Uani 1 1 d . . .
I2 I 0.4875(2) 0.09130(7) 0.52656(15) 0.0564(5) Uani 1 1 d . . .
I3 I 0.0291(2) 0.11025(8) 0.30314(13) 0.0617(6) Uani 1 1 d . . .
I4 I 0.21339(19) 0.08004(6) 0.58982(13) 0.0476(5) Uani 1 1 d . . .
I5 I -0.1493(3) 0.14203(8) 0.53138(17) 0.0677(7) Uani 1 1 d . . .
I6 I -0.2474(2) 0.04779(7) 0.33484(15) 0.0583(5) Uani 1 1 d . . .
I7 I 0.1039(2) 0.21001(7) 0.50492(18) 0.0638(6) Uani 1 1 d . . .
I8 I -0.3057(2) 0.17699(8) 0.23993(16) 0.0686(7) Uani 1 1 d . . .
I9 I 0.3145(3) 0.21882(10) 0.4144(2) 0.0900(9) Uani 1 1 d . . .
O1 O -0.0875(17) 0.4434(6) 0.3801(13) 0.040(4) Uani 1 1 d U . .
O2 O -0.055(2) 0.3562(8) 0.3050(16) 0.065(6) Uani 1 1 d . . .
O3 O 0.0422(19) 0.4473(7) 0.3026(14) 0.053(5) Uani 1 1 d . . .
O4 O 0.229(2) 0.3652(8) 0.3950(17) 0.073(7) Uani 1 1 d U . .
O5 O 0.3253(16) 0.4456(5) 0.5105(12) 0.033(4) Uiso 1 1 d . . .
O6 O 0.290(3) 0.3553(10) 0.5779(18) 0.092(9) Uani 1 1 d . . .
O7 O 0.1918(17) 0.4460(6) 0.5835(12) 0.042(5) Uani 1 1 d . . .
O8 O 0.010(2) 0.3620(7) 0.4933(16) 0.061(6) Uani 1 1 d . . .
N1 N -0.167(2) 0.4409(6) 0.3994(15) 0.034(5) Uani 1 1 d . . .
N2 N -0.163(2) 0.3008(8) 0.2027(15) 0.042(6) Uani 1 1 d . . .
N3 N -0.103(2) 0.4734(7) 0.1482(14) 0.037(5) Uani 1 1 d . . .
N4 N 0.371(4) 0.3336(8) 0.384(3) 0.074(10) Uani 1 1 d . . .
N5 N 0.4087(17) 0.4432(7) 0.4948(12) 0.028(5) Uani 1 1 d . . .
N6 N 0.395(3) 0.3214(8) 0.7212(17) 0.051(6) Uani 1 1 d . . .
N7 N 0.324(2) 0.4652(7) 0.7399(14) 0.042(6) Uani 1 1 d . . .
N8 N -0.081(3) 0.3103(8) 0.5165(19) 0.055(7) Uani 1 1 d . . .
C1 C -0.120(3) 0.4549(9) 0.486(2) 0.054(8) Uani 1 1 d . . .
H1 H -0.0330 0.4663 0.5316 0.065 Uiso 1 1 calc R . .
C2 C -0.198(3) 0.4529(10) 0.510(2) 0.045(7) Uani 1 1 d . . .
H2 H -0.1597 0.4597 0.5726 0.054 Uiso 1 1 calc R . .
C3 C -0.333(2) 0.4407(7) 0.4384(15) 0.021(5) Uiso 1 1 d . . .
C4 C -0.425(2) 0.4408(7) 0.4589(15) 0.025(5) Uani 1 1 d . . .
C5 C 0.619(3) 0.4303(9) 0.5465(17) 0.043(7) Uani 1 1 d . . .
H5 H 0.7096 0.4220 0.5973 0.051 Uiso 1 1 calc R . .
C6 C 0.533(3) 0.4315(9) 0.5619(18) 0.039(7) Uani 1 1 d . . .
H6 H 0.5659 0.4236 0.6229 0.047 Uiso 1 1 calc R . .
C8 C 0.441(2) 0.4530(7) 0.3867(17) 0.030(5) Uiso 1 1 d . . .
H8 H 0.4069 0.4600 0.3248 0.036 Uiso 1 1 calc R . .
C9 C 0.359(2) 0.4550(9) 0.4050(17) 0.038(6) Uani 1 1 d . . .
H9 H 0.2689 0.4643 0.3568 0.045 Uiso 1 1 calc R . .
C10 C -0.374(3) 0.4281(9) 0.3525(17) 0.040(7) Uani 1 1 d . . .
H10 H -0.4642 0.4189 0.3038 0.048 Uiso 1 1 calc R . .
C11 C -0.293(2) 0.4278(9) 0.3315(18) 0.036(6) Uani 1 1 d . . .
H11 H -0.3270 0.4185 0.2710 0.043 Uiso 1 1 calc R . .
C12 C -0.162(4) 0.3392(11) 0.228(3) 0.057(9) Uani 1 1 d . . .
H12 H -0.2426 0.3547 0.1880 0.068 Uiso 1 1 calc R . .
C13 C -0.041(4) 0.2735(13) 0.257(3) 0.091(13) Uani 1 1 d . . .
H13A H 0.0244 0.2864 0.2578 0.136 Uiso 1 1 calc R . .
H13B H -0.0670 0.2463 0.2260 0.136 Uiso 1 1 calc R . .
H13C H -0.0021 0.2702 0.3233 0.136 Uiso 1 1 calc R . .
C14 C -0.279(4) 0.2823(12) 0.119(3) 0.074(10) Uani 1 1 d . . .
H14A H -0.3560 0.2913 0.1098 0.111 Uiso 1 1 calc R . .
H14B H -0.2707 0.2519 0.1262 0.111 Uiso 1 1 calc R . .
H14C H -0.2919 0.2906 0.0639 0.111 Uiso 1 1 calc R . .
C15 C -0.077(3) 0.4549(9) 0.2200(18) 0.040(6) Uani 1 1 d . . .
H15 H -0.1504 0.4462 0.2117 0.049 Uiso 1 1 calc R . .
C16 C 0.007(4) 0.4837(14) 0.153(2) 0.080(12) Uani 1 1 d . . .
H16A H 0.0692 0.5031 0.2063 0.121 Uiso 1 1 calc R . .
H16B H -0.0294 0.4967 0.0926 0.121 Uiso 1 1 calc R . .
H16C H 0.0552 0.4583 0.1637 0.121 Uiso 1 1 calc R . .
C17 C -0.239(3) 0.4814(11) 0.0556(19) 0.057(9) Uani 1 1 d . . .
H17A H -0.2564 0.4635 0.0062 0.085 Uiso 1 1 calc R . .
H17B H -0.2466 0.5106 0.0377 0.085 Uiso 1 1 calc R . .
H17C H -0.3040 0.4753 0.0609 0.085 Uiso 1 1 calc R . .
C18 C 0.331(4) 0.3462(13) 0.426(3) 0.078(11) Uani 1 1 d U . .
H18 H 0.3901 0.3396 0.4924 0.094 Uiso 1 1 calc R . .
C19 C 0.505(5) 0.3187(14) 0.434(3) 0.094(13) Uani 1 1 d U . .
H19A H 0.5675 0.3303 0.4993 0.142 Uiso 1 1 calc R . .
H19B H 0.5305 0.3275 0.3993 0.142 Uiso 1 1 calc R . .
H19C H 0.5063 0.2883 0.4379 0.142 Uiso 1 1 calc R . .
C20 C 0.280(5) 0.3311(19) 0.280(4) 0.15(3) Uani 1 1 d . . .
H20A H 0.1915 0.3409 0.2513 0.228 Uiso 1 1 calc R . .
H20B H 0.2738 0.3022 0.2613 0.228 Uiso 1 1 calc R . .
H20C H 0.3139 0.3485 0.2585 0.228 Uiso 1 1 calc R . .
C21 C 0.337(4) 0.3219(12) 0.632(3) 0.070(10) Uani 1 1 d . . .
H21 H 0.3270 0.2960 0.6039 0.084 Uiso 1 1 calc R . .
C22 C 0.424(7) 0.3586(15) 0.775(4) 0.15(2) Uani 1 1 d . . .
H22A H 0.5212 0.3617 0.8270 0.221 Uiso 1 1 calc R . .
H22B H 0.3834 0.3566 0.8015 0.221 Uiso 1 1 calc R . .
H22C H 0.3877 0.3827 0.7319 0.221 Uiso 1 1 calc R . .
C23 C 0.454(6) 0.2822(13) 0.774(4) 0.13(2) Uani 1 1 d . . .
H23A H 0.3890 0.2673 0.7710 0.200 Uiso 1 1 calc R . .
H23B H 0.5345 0.2880 0.8407 0.200 Uiso 1 1 calc R . .
H23C H 0.4774 0.2652 0.7441 0.200 Uiso 1 1 calc R . .
C24 C 0.297(3) 0.4592(9) 0.6570(18) 0.040(6) Uani 1 1 d . . .
H24 H 0.3647 0.4658 0.6569 0.048 Uiso 1 1 calc R . .
C25 C 0.456(3) 0.4803(10) 0.829(2) 0.056(8) Uiso 1 1 d . . .
H25A H 0.5004 0.4584 0.8783 0.084 Uiso 1 1 calc R . .
H25B H 0.4438 0.5049 0.8531 0.084 Uiso 1 1 calc R . .
H25C H 0.5121 0.4877 0.8161 0.084 Uiso 1 1 calc R . .
C26 C 0.224(3) 0.4549(14) 0.746(2) 0.076(12) Uani 1 1 d . . .
H26A H 0.1916 0.4806 0.7525 0.113 Uiso 1 1 calc R . .
H26B H 0.2651 0.4372 0.8023 0.113 Uiso 1 1 calc R . .
H26C H 0.1482 0.4402 0.6878 0.113 Uiso 1 1 calc R . .
C27 C -0.064(3) 0.3296(11) 0.463(2) 0.051(8) Uani 1 1 d . . .
H27 H -0.1081 0.3190 0.4005 0.062 Uiso 1 1 calc R . .
C28 C -0.021(8) 0.322(2) 0.610(4) 0.23(5) Uani 1 1 d . . .
H28A H 0.0706 0.3315 0.6458 0.340 Uiso 1 1 calc R . .
H28B H -0.0181 0.2977 0.6430 0.340 Uiso 1 1 calc R . .
H28C H -0.0726 0.3441 0.6067 0.340 Uiso 1 1 calc R . .
C29 C -0.174(5) 0.2744(12) 0.479(3) 0.094(14) Uani 1 1 d . . .
H29A H -0.2296 0.2721 0.4093 0.140 Uiso 1 1 calc R . .
H29B H -0.2309 0.2786 0.4922 0.140 Uiso 1 1 calc R . .
H29C H -0.1219 0.2488 0.5102 0.140 Uiso 1 1 calc R . .


_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
La O6 2.43(2) . ?
La O2 2.434(19) . ?
La O4 2.48(2) . ?
La O7 2.501(15) . ?
La O1 2.503(17) . ?
La O3 2.505(17) . ?
La O8 2.531(19) . ?
La O5 2.534(16) . ?
Bi1 I8 2.927(2) . ?
Bi1 I6 2.939(2) . ?
Bi1 I5 2.939(2) . ?
Bi1 I7 3.226(3) . ?
Bi1 I3 3.278(2) . ?
Bi1 I4 3.331(2) . ?
Bi2 I1 2.945(2) . ?
Bi2 I9 2.946(3) . ?
Bi2 I2 2.993(2) . ?
Bi2 I7 3.144(2) . ?
Bi2 I4 3.221(2) . ?
Bi2 I3 3.257(2) . ?
O1 N1 1.34(2) . ?
O2 C12 1.26(4) . ?
O3 C15 1.27(3) . ?
O4 C18 1.21(4) . ?
O5 N5 1.33(2) . ?
O6 C21 1.29(4) . ?
O7 C24 1.18(3) . ?
O8 C27 1.26(3) . ?
N1 C11 1.30(3) . ?
N1 C1 1.35(3) . ?
N2 C12 1.30(4) . ?
N2 C14 1.37(4) . ?
N2 C13 1.47(4) . ?
N3 C15 1.26(3) . ?
N3 C17 1.44(3) . ?
N3 C16 1.46(4) . ?
N4 C18 1.27(4) . ?
N4 C20 1.42(6) . ?
N4 C19 1.42(5) . ?
N5 C6 1.28(3) . ?
N5 C9 1.36(3) . ?
N6 C21 1.26(4) . ?
N6 C22 1.41(5) . ?
N6 C23 1.43(4) . ?
N7 C24 1.33(3) . ?
N7 C25 1.46(4) . ?
N7 C26 1.46(4) . ?
N8 C27 1.32(3) . ?
N8 C28 1.38(5) . ?
N8 C29 1.46(4) . ?
C1 C2 1.37(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.38(3) . ?
C2 H2 0.9300 . ?
C3 C10 1.35(3) . ?
C3 C4 1.51(3) . ?
C4 C5 1.34(3) 1_455 ?
C4 C8 1.37(3) 1_455 ?
C5 C4 1.34(3) 1_655 ?
C5 C6 1.36(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C9 1.36(3) . ?
C8 C4 1.37(3) 1_655 ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.38(3) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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
O6 La O2 106.6(10) . . ?
O6 La O4 73.2(8) . . ?
O2 La O4 73.8(7) . . ?
O6 La O7 80.3(8) . . ?
O2 La O7 147.8(6) . . ?
O4 La O7 136.9(7) . . ?
O6 La O1 139.9(7) . . ?
O2 La O1 82.1(7) . . ?
O4 La O1 144.6(7) . . ?
O7 La O1 73.9(6) . . ?
O6 La O3 148.2(7) . . ?
O2 La O3 79.7(8) . . ?
O4 La O3 79.1(7) . . ?
O7 La O3 111.3(7) . . ?
O1 La O3 71.2(6) . . ?
O6 La O8 72.2(8) . . ?
O2 La O8 73.9(7) . . ?
O4 La O8 122.4(8) . . ?
O7 La O8 78.7(7) . . ?
O1 La O8 73.0(6) . . ?
O3 La O8 137.8(7) . . ?
O6 La O5 82.4(8) . . ?
O2 La O5 141.4(6) . . ?
O4 La O5 73.3(7) . . ?
O7 La O5 69.9(5) . . ?
O1 La O5 115.5(6) . . ?
O3 La O5 74.8(6) . . ?
O8 La O5 142.5(6) . . ?
I8 Bi1 I6 94.08(7) . . ?
I8 Bi1 I5 97.80(8) . . ?
I6 Bi1 I5 90.34(7) . . ?
I8 Bi1 I7 88.99(7) . . ?
I6 Bi1 I7 176.84(7) . . ?
I5 Bi1 I7 88.49(7) . . ?
I8 Bi1 I3 88.13(7) . . ?
I6 Bi1 I3 94.36(7) . . ?
I5 Bi1 I3 172.17(7) . . ?
I7 Bi1 I3 86.49(6) . . ?
I8 Bi1 I4 163.98(7) . . ?
I6 Bi1 I4 95.85(6) . . ?
I5 Bi1 I4 94.70(7) . . ?
I7 Bi1 I4 81.33(6) . . ?
I3 Bi1 I4 78.61(6) . . ?
I1 Bi2 I9 94.26(9) . . ?
I1 Bi2 I2 88.41(7) . . ?
I9 Bi2 I2 95.36(8) . . ?
I1 Bi2 I7 90.38(7) . . ?
I9 Bi2 I7 86.07(8) . . ?
I2 Bi2 I7 178.19(7) . . ?
I1 Bi2 I4 93.47(7) . . ?
I9 Bi2 I4 167.72(7) . . ?
I2 Bi2 I4 94.37(7) . . ?
I7 Bi2 I4 84.35(6) . . ?
I1 Bi2 I3 173.93(7) . . ?
I9 Bi2 I3 91.54(8) . . ?
I2 Bi2 I3 92.85(6) . . ?
I7 Bi2 I3 88.22(6) . . ?
I4 Bi2 I3 80.52(6) . . ?
Bi2 I3 Bi1 78.86(5) . . ?
Bi2 I4 Bi1 78.61(5) . . ?
Bi2 I7 Bi1 81.32(6) . . ?
N1 O1 La 131.9(14) . . ?
C12 O2 La 168(2) . . ?
C15 O3 La 130.7(17) . . ?
C18 O4 La 144(2) . . ?
N5 O5 La 130.9(13) . . ?
C21 O6 La 157(3) . . ?
C24 O7 La 135.8(16) . . ?
C27 O8 La 134.9(19) . . ?
C11 N1 O1 120(2) . . ?
C11 N1 C1 120(2) . . ?
O1 N1 C1 120(2) . . ?
C12 N2 C14 122(3) . . ?
C12 N2 C13 124(3) . . ?
C14 N2 C13 114(3) . . ?
C15 N3 C17 125(2) . . ?
C15 N3 C16 119(2) . . ?
C17 N3 C16 116(2) . . ?
C18 N4 C20 122(4) . . ?
C18 N4 C19 125(4) . . ?
C20 N4 C19 114(3) . . ?
C6 N5 O5 122.1(18) . . ?
C6 N5 C9 120.2(19) . . ?
O5 N5 C9 117.8(17) . . ?
C21 N6 C22 123(3) . . ?
C21 N6 C23 118(3) . . ?
C22 N6 C23 118(3) . . ?
C24 N7 C25 122(2) . . ?
C24 N7 C26 121(2) . . ?
C25 N7 C26 117(2) . . ?
C27 N8 C28 126(3) . . ?
C27 N8 C29 121(3) . . ?
C28 N8 C29 113(3) . . ?
N1 C1 C2 122(3) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C1 C2 C3 119(2) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C10 C3 C2 116(2) . . ?
C10 C3 C4 123(2) . . ?
C2 C3 C4 121.0(19) . . ?
C5 C4 C8 117(2) 1_455 1_455 ?
C5 C4 C3 122.9(19) 1_455 . ?
C8 C4 C3 120(2) 1_455 . ?
C4 C5 C6 121(2) 1_655 . ?
C4 C5 H5 119.6 1_655 . ?
C6 C5 H5 119.6 . . ?
N5 C6 C5 122(2) . . ?
N5 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C9 C8 C4 121(2) . 1_655 ?
C9 C8 H8 119.7 . . ?
C4 C8 H8 119.7 1_655 . ?
N5 C9 C8 119(2) . . ?
N5 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C3 C10 C11 125(2) . . ?
C3 C10 H10 117.7 . . ?
C11 C10 H10 117.7 . . ?
N1 C11 C10 118(2) . . ?
N1 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
O2 C12 N2 122(3) . . ?
O2 C12 H12 119.0 . . ?
N2 C12 H12 119.0 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 O3 126(2) . . ?
N3 C15 H15 117.1 . . ?
O3 C15 H15 117.1 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 N4 132(4) . . ?
O4 C18 H18 114.2 . . ?
N4 C18 H18 114.2 . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 O6 125(4) . . ?
N6 C21 H21 117.3 . . ?
O6 C21 H21 117.3 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 H23A 109.5 . . ?
N6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O7 C24 N7 124(2) . . ?
O7 C24 H24 118.0 . . ?
N7 C24 H24 118.0 . . ?
N7 C25 H25A 109.5 . . ?
N7 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N7 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N7 C26 H26A 109.5 . . ?
N7 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N7 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O8 C27 N8 121(3) . . ?
O8 C27 H27 119.4 . . ?
N8 C27 H27 119.4 . . ?
N8 C28 H28A 109.5 . . ?
N8 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N8 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N8 C29 H29A 109.5 . . ?
N8 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N8 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 Bi2 I3 Bi1 40.0(7) . . . . ?
I9 Bi2 I3 Bi1 -122.78(7) . . . . ?
I2 Bi2 I3 Bi1 141.77(6) . . . . ?
I7 Bi2 I3 Bi1 -36.76(6) . . . . ?
I4 Bi2 I3 Bi1 47.81(5) . . . . ?
I8 Bi1 I3 Bi2 124.83(7) . . . . ?
I6 Bi1 I3 Bi2 -141.22(6) . . . . ?
I5 Bi1 I3 Bi2 -14.5(6) . . . . ?
I7 Bi1 I3 Bi2 35.73(6) . . . . ?
I4 Bi1 I3 Bi2 -46.12(5) . . . . ?
I1 Bi2 I4 Bi1 132.31(6) . . . . ?
I9 Bi2 I4 Bi1 3.4(4) . . . . ?
I2 Bi2 I4 Bi1 -139.03(6) . . . . ?
I7 Bi2 I4 Bi1 42.26(6) . . . . ?
I3 Bi2 I4 Bi1 -46.87(5) . . . . ?
I8 Bi1 I4 Bi2 12.2(3) . . . . ?
I6 Bi1 I4 Bi2 140.15(6) . . . . ?
I5 Bi1 I4 Bi2 -129.03(6) . . . . ?
I7 Bi1 I4 Bi2 -41.28(5) . . . . ?
I3 Bi1 I4 Bi2 46.86(6) . . . . ?
I1 Bi2 I7 Bi1 -136.96(7) . . . . ?
I9 Bi2 I7 Bi1 128.79(8) . . . . ?
I2 Bi2 I7 Bi1 -89(2) . . . . ?
I4 Bi2 I7 Bi1 -43.52(5) . . . . ?
I3 Bi2 I7 Bi1 37.12(6) . . . . ?
I8 Bi1 I7 Bi2 -125.10(7) . . . . ?
I6 Bi1 I7 Bi2 68.8(13) . . . . ?
I5 Bi1 I7 Bi2 137.07(7) . . . . ?
I3 Bi1 I7 Bi2 -36.91(6) . . . . ?
I4 Bi1 I7 Bi2 42.09(5) . . . . ?
O6 La O1 N1 -18(3) . . . . ?
O2 La O1 N1 88(2) . . . . ?
O4 La O1 N1 135.3(19) . . . . ?
O7 La O1 N1 -70.0(19) . . . . ?
O3 La O1 N1 170(2) . . . . ?
O8 La O1 N1 12.8(19) . . . . ?
O5 La O1 N1 -127.8(19) . . . . ?
O6 La O2 C12 153(9) . . . . ?
O4 La O2 C12 -140(9) . . . . ?
O7 La O2 C12 55(10) . . . . ?
O1 La O2 C12 13(9) . . . . ?
O3 La O2 C12 -59(9) . . . . ?
O8 La O2 C12 88(9) . . . . ?
O5 La O2 C12 -108(9) . . . . ?
O6 La O3 C15 147(2) . . . . ?
O2 La O3 C15 42(2) . . . . ?
O4 La O3 C15 117(3) . . . . ?
O7 La O3 C15 -107(2) . . . . ?
O1 La O3 C15 -43(2) . . . . ?
O8 La O3 C15 -10(3) . . . . ?
O5 La O3 C15 -167(3) . . . . ?
O6 La O4 C18 -21(5) . . . . ?
O2 La O4 C18 -134(5) . . . . ?
O7 La O4 C18 34(5) . . . . ?
O1 La O4 C18 177(4) . . . . ?
O3 La O4 C18 143(5) . . . . ?
O8 La O4 C18 -76(5) . . . . ?
O5 La O4 C18 66(5) . . . . ?
O6 La O5 N5 84.8(17) . . . . ?
O2 La O5 N5 -22(2) . . . . ?
O4 La O5 N5 10.2(17) . . . . ?
O7 La O5 N5 167.2(18) . . . . ?
O1 La O5 N5 -132.9(16) . . . . ?
O3 La O5 N5 -72.8(17) . . . . ?
O8 La O5 N5 132.1(16) . . . . ?
O2 La O6 C21 -35(6) . . . . ?
O4 La O6 C21 -102(6) . . . . ?
O7 La O6 C21 113(6) . . . . ?
O1 La O6 C21 62(7) . . . . ?
O3 La O6 C21 -132(6) . . . . ?
O8 La O6 C21 31(6) . . . . ?
O5 La O6 C21 -177(6) . . . . ?
O6 La O7 C24 54(3) . . . . ?
O2 La O7 C24 159(2) . . . . ?
O4 La O7 C24 1(3) . . . . ?
O1 La O7 C24 -157(3) . . . . ?
O3 La O7 C24 -95(3) . . . . ?
O8 La O7 C24 127(3) . . . . ?
O5 La O7 C24 -32(3) . . . . ?
O6 La O8 C27 -98(3) . . . . ?
O2 La O8 C27 16(3) . . . . ?
O4 La O8 C27 -42(3) . . . . ?
O7 La O8 C27 179(3) . . . . ?
O1 La O8 C27 102(3) . . . . ?
O3 La O8 C27 69(3) . . . . ?
O5 La O8 C27 -148(3) . . . . ?
La O1 N1 C11 -112(2) . . . . ?
La O1 N1 C1 73(3) . . . . ?
La O5 N5 C6 -112(2) . . . . ?
La O5 N5 C9 70(3) . . . . ?
C11 N1 C1 C2 5(4) . . . . ?
O1 N1 C1 C2 -180(3) . . . . ?
N1 C1 C2 C3 -8(5) . . . . ?
C1 C2 C3 C10 6(4) . . . . ?
C1 C2 C3 C4 -176(2) . . . . ?
C10 C3 C4 C5 142(3) . . . 1_455 ?
C2 C3 C4 C5 -36(4) . . . 1_455 ?
C10 C3 C4 C8 -39(3) . . . 1_455 ?
C2 C3 C4 C8 142(2) . . . 1_455 ?
O5 N5 C6 C5 -178(2) . . . . ?
C9 N5 C6 C5 0(4) . . . . ?
C4 C5 C6 N5 -1(5) 1_655 . . . ?
C6 N5 C9 C8 2(4) . . . . ?
O5 N5 C9 C8 180(2) . . . . ?
C4 C8 C9 N5 -2(4) 1_655 . . . ?
C2 C3 C10 C11 -2(4) . . . . ?
C4 C3 C10 C11 180(2) . . . . ?
O1 N1 C11 C10 -176(2) . . . . ?
C1 N1 C11 C10 -1(4) . . . . ?
C3 C10 C11 N1 -1(4) . . . . ?
La O2 C12 N2 -178(7) . . . . ?
C14 N2 C12 O2 179(3) . . . . ?
C13 N2 C12 O2 -2(4) . . . . ?
C17 N3 C15 O3 180(3) . . . . ?
C16 N3 C15 O3 7(5) . . . . ?
La O3 C15 N3 -169(2) . . . . ?
La O4 C18 N4 -171(3) . . . . ?
C20 N4 C18 O4 -16(7) . . . . ?
C19 N4 C18 O4 167(4) . . . . ?
C22 N6 C21 O6 -4(6) . . . . ?
C23 N6 C21 O6 -174(4) . . . . ?
La O6 C21 N6 -116(6) . . . . ?
La O7 C24 N7 -148(2) . . . . ?
C25 N7 C24 O7 178(3) . . . . ?
C26 N7 C24 O7 1(5) . . . . ?
La O8 C27 N8 164(2) . . . . ?
C28 N8 C27 O8 -1(7) . . . . ?
C29 N8 C27 O8 176(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        24.95
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         4.345
_refine_diff_density_min         -1.957
_refine_diff_density_rms         0.326
