# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_30a-m14
_database_code_depnum_ccdc_archive 'CCDC 2031423'
loop_
_audit_author_name
_audit_author_address
'Bing Wu'
;Soochow University 
China
;
_audit_update_record             
;
2020-09-11 deposited with the CCDC.	2020-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H56 I9 La N8 O8 Pb3'
_chemical_formula_sum            'C24 H56 I9 La N8 O8 Pb3'
_chemical_formula_weight         2487.34

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'
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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   19.497(4)
_cell_length_b                   17.505(4)
_cell_length_c                   17.664(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.67(3)
_cell_angle_gamma                90
_cell_volume                     5975(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14288
_cell_measurement_theta_min      3.1406
_cell_measurement_theta_max      25.35


_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.765
_exptl_crystal_F_000             4400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    13.818
_shelx_estimated_absorpt_T_min   0.072
_shelx_estimated_absorpt_T_max   0.248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0724
_exptl_absorpt_correction_T_max  0.2479
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_reflns_number            26521
_diffrn_reflns_av_unetI/netI     0.0945
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.141
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             10838
_reflns_number_gt                7277
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0332P)²+35.2025P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00085(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10838
_refine_ls_number_parameters     393
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0896
_refine_ls_wR_factor_ref         0.1613
_refine_ls_wR_factor_gt          0.1327
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.176
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.16391(5) 0.86355(4) 0.26495(4) 0.0502(3) Uani 1 1 d . . . . .
Pb2 Pb 0.33609(5) 0.86690(4) 0.14488(4) 0.0508(3) Uani 1 1 d . . . . .
Pb3 Pb 0.24772(5) 0.76093(4) -0.04942(4) 0.0485(3) Uani 1 1 d . . . . .
I1 I 0.16289(9) 0.79430(8) 0.09078(8) 0.0581(4) Uani 1 1 d . . . . .
I2 I 0.25330(10) 1.00614(9) 0.21075(9) 0.0763(5) Uani 1 1 d . . . . .
I3 I 0.02876(10) 0.95114(11) 0.23803(12) 0.0929(6) Uani 1 1 d . . . . .
I4 I 0.19396(9) 0.91304(8) 0.43757(8) 0.0597(4) Uani 1 1 d . . . . .
I5 I 0.11599(9) 0.69960(9) 0.32973(9) 0.0715(5) Uani 1 1 d . . . . .
I6 I 0.38303(9) 0.71033(9) 0.06757(9) 0.0675(5) Uani 1 1 d . . . . .
I7 I 0.31475(9) 0.93263(8) -0.02593(8) 0.0642(5) Uani 1 1 d . . . . .
I8 I 0.47665(10) 0.93372(11) 0.19922(11) 0.0937(6) Uani 1 1 d . . . . .
I9 I 0.32670(8) 0.72048(7) -0.19309(8) 0.0558(4) Uani 1 1 d . . . . .
La1 La 0.23972(7) 0.19464(6) 0.55370(7) 0.0460(3) Uani 1 1 d . . . . .
O1 O 0.1969(10) 0.1804(9) 0.6810(9) 0.090(4) Uani 1 1 d D . . . .
O2 O 0.2748(9) 0.0678(8) 0.6054(9) 0.084(4) Uani 1 1 d D . . . .
O3 O 0.3085(11) 0.1336(9) 0.4648(10) 0.107(7) Uani 1 1 d D . . . .
O4 O 0.1791(13) 0.2322(12) 0.4242(11) 0.137(6) Uani 1 1 d D . . . .
O5 O 0.3060(8) 0.3072(8) 0.5147(9) 0.073(5) Uani 1 1 d D . . . .
O6 O 0.1653(8) 0.3042(8) 0.5714(9) 0.076(5) Uani 1 1 d . . . . .
O7 O 0.1350(8) 0.1143(7) 0.5214(10) 0.068(5) Uani 1 1 d . . . . .
O8 O 0.3452(11) 0.2147(12) 0.6472(11) 0.122(8) Uani 1 1 d D . . . .
N1 N 0.2009(12) 0.1053(12) 0.7837(11) 0.090(4) Uani 1 1 d D . . . .
N2 N 0.2881(11) -0.0356(9) 0.6829(11) 0.084(4) Uani 1 1 d D . . . .
N3 N 0.3820(12) 0.0399(12) 0.4428(14) 0.112(6) Uani 1 1 d D . . . .
N4 N 0.1142(16) 0.2045(15) 0.3125(14) 0.137(6) Uani 1 1 d D . . . .
N5 N 0.4136(10) 0.3470(10) 0.5010(11) 0.076(5) Uani 1 1 d D . . . .
N6 N 0.1101(12) 0.4147(11) 0.5348(11) 0.076(4) Uani 1 1 d . . . . .
N7 N 0.0206(11) 0.1130(9) 0.4810(12) 0.060(5) Uani 1 1 d . . . . .
N8 N 0.4226(13) 0.2826(12) 0.7086(14) 0.116(10) Uani 1 1 d D . . . .
C1 C 0.1727(14) 0.1316(13) 0.7209(12) 0.090(4) Uani 1 1 d D . . . .
H1 H 0.1291 0.1125 0.7025 0.108 Uiso 1 1 calc R U . . .
C2 C 0.2695(13) 0.1323(14) 0.8158(13) 0.090(4) Uani 1 1 d D . . . .
H2A H 0.3040 0.0981 0.8014 0.135 Uiso 1 1 calc R U . . .
H2B H 0.2726 0.1342 0.8704 0.135 Uiso 1 1 calc R U . . .
H2C H 0.2769 0.1825 0.7965 0.135 Uiso 1 1 calc R U . . .
C3 C 0.1706(15) 0.0513(18) 0.8314(18) 0.154(16) Uani 1 1 d D . . . .
H3A H 0.1913 0.0574 0.8834 0.231 Uiso 1 1 calc R U . . .
H3B H 0.1788 0.0003 0.8146 0.231 Uiso 1 1 calc R U . . .
H3C H 0.1217 0.0602 0.8276 0.231 Uiso 1 1 calc R U . . .
C4A C 0.303(2) 0.0306(17) 0.658(2) 0.084(4) Uani 0.5 1 d D . P . .
C4B C 0.2557(17) 0.0102(18) 0.633(2) 0.084(4) Uani 0.5 1 d D . P . .
C5A C 0.2277(19) -0.082(2) 0.663(3) 0.084(4) Uani 0.5 1 d D . P . .
C5B C 0.250(2) -0.1072(17) 0.701(3) 0.084(4) Uani 0.5 1 d D . P . .
C6A C 0.342(2) -0.070(2) 0.744(2) 0.084(4) Uani 0.5 1 d D . P . .
C6B C 0.3590(14) -0.036(2) 0.717(3) 0.084(4) Uani 0.5 1 d D . P . .
C7 C 0.3239(14) 0.0717(14) 0.4382(18) 0.112(6) Uani 1 1 d D . . . .
H7 H 0.2875 0.0450 0.4108 0.135 Uiso 1 1 calc R U . . .
C8A C 0.417(3) 0.051(2) 0.5208(19) 0.112(6) Uani 0.5 1 d D . P . .
C8B C 0.442(2) 0.077(2) 0.487(3) 0.112(6) Uani 0.5 1 d D . P . .
C9 C 0.3939(15) -0.0322(13) 0.4081(15) 0.112(6) Uani 1 1 d D . . . .
H9A H 0.3503 -0.0552 0.3891 0.169 Uiso 1 1 calc R U . . .
H9B H 0.4190 -0.0653 0.4454 0.169 Uiso 1 1 calc R U . . .
H9C H 0.4204 -0.0244 0.3667 0.169 Uiso 1 1 calc R U . . .
C10 C 0.1656(18) 0.1997(17) 0.3600(14) 0.137(6) Uani 1 1 d D . . . .
H10 H 0.1999 0.1672 0.3471 0.164 Uiso 1 1 calc R U . . .
C11 C 0.0923(19) 0.1772(17) 0.2368(14) 0.137(6) Uani 1 1 d D . . . .
H11A H 0.1305 0.1789 0.2078 0.205 Uiso 1 1 calc R U . . .
H11B H 0.0554 0.2088 0.2127 0.205 Uiso 1 1 calc R U . . .
H11C H 0.0763 0.1255 0.2392 0.205 Uiso 1 1 calc R U . . .
C12 C 0.0647(18) 0.2545(17) 0.3401(16) 0.137(6) Uani 1 1 d D . . . .
H12A H 0.0589 0.2404 0.3913 0.205 Uiso 1 1 calc R U . . .
H12B H 0.0212 0.2504 0.3078 0.205 Uiso 1 1 calc R U . . .
H12C H 0.0811 0.3062 0.3396 0.205 Uiso 1 1 calc R U . . .
C13 C 0.3558(11) 0.3525(13) 0.5273(14) 0.076(5) Uani 1 1 d D . . . .
H13 H 0.3503 0.3940 0.5587 0.091 Uiso 1 1 calc R U . . .
C14 C 0.4662(12) 0.4053(12) 0.5169(16) 0.102(9) Uani 1 1 d D . . . .
H14A H 0.4559 0.4474 0.4824 0.153 Uiso 1 1 calc R U . . .
H14B H 0.5105 0.3844 0.5104 0.153 Uiso 1 1 calc R U . . .
H14C H 0.4671 0.4229 0.5685 0.153 Uiso 1 1 calc R U . . .
C15A C 0.435(2) 0.280(2) 0.460(4) 0.102(9) Uani 0.5 1 d D . P . .
C15B C 0.417(3) 0.299(3) 0.434(3) 0.102(9) Uani 0.5 1 d D . P . .
C16 C 0.1647(15) 0.3734(13) 0.5521(14) 0.076(4) Uani 1 1 d . . . . .
H16 H 0.2072 0.3968 0.5501 0.092 Uiso 1 1 calc R U . . .
C17 C 0.1104(13) 0.4941(11) 0.5179(13) 0.079(8) Uani 1 1 d . . . . .
H17A H 0.0881 0.5216 0.5549 0.118 Uiso 1 1 calc R U . . .
H17B H 0.0860 0.5028 0.4678 0.118 Uiso 1 1 calc R U . . .
H17C H 0.1573 0.5115 0.5198 0.118 Uiso 1 1 calc R U . . .
C18 C 0.0438(13) 0.3812(12) 0.5410(14) 0.076(4) Uani 1 1 d . . . . .
H18A H 0.0503 0.3316 0.5641 0.115 Uiso 1 1 calc R U . . .
H18B H 0.0180 0.3762 0.4910 0.115 Uiso 1 1 calc R U . . .
H18C H 0.0189 0.4133 0.5720 0.115 Uiso 1 1 calc R U . . .
C19 C 0.0826(14) 0.0940(12) 0.4748(14) 0.062(7) Uani 1 1 d . . . . .
H19 H 0.0902 0.0633 0.4337 0.074 Uiso 1 1 calc R U . . .
C20 C 0.0028(15) 0.1599(17) 0.5425(16) 0.107(10) Uani 1 1 d . . . . .
H20A H -0.0140 0.1280 0.5803 0.161 Uiso 1 1 calc R U . . .
H20B H -0.0325 0.1956 0.5229 0.161 Uiso 1 1 calc R U . . .
H20C H 0.0430 0.1871 0.5652 0.161 Uiso 1 1 calc R U . . .
C21 C -0.0351(13) 0.0861(13) 0.4232(13) 0.078(8) Uani 1 1 d . . . . .
H21A H -0.0155 0.0615 0.3826 0.116 Uiso 1 1 calc R U . . .
H21B H -0.0627 0.1288 0.4032 0.116 Uiso 1 1 calc R U . . .
H21C H -0.0636 0.0505 0.4461 0.116 Uiso 1 1 calc R U . . .
C22A C 0.4082(14) 0.228(2) 0.660(3) 0.143(12) Uani 0.7 1 d D . P . .
C22B C 0.3583(16) 0.269(5) 0.692(6) 0.143(12) Uani 0.3 1 d D . P . .
C23A C 0.4942(18) 0.309(3) 0.734(3) 0.143(12) Uani 0.7 1 d D . P . .
C23B C 0.478(3) 0.245(6) 0.674(6) 0.143(12) Uani 0.3 1 d D . P . .
C24A C 0.369(2) 0.323(2) 0.745(3) 0.143(12) Uani 0.7 1 d D . P . .
C24B C 0.454(4) 0.345(5) 0.756(7) 0.143(12) Uani 0.3 1 d D . P . .


_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
Pb1 I3 3.031(2) . ?
Pb1 I4 3.1488(17) . ?
Pb1 I2 3.260(2) . ?
Pb1 I5 3.2717(19) . ?
Pb1 I1 3.3045(16) . ?
Pb2 I8 3.016(2) . ?
Pb2 I7 3.2041(17) . ?
Pb2 I2 3.2253(19) . ?
Pb2 I6 3.2478(18) . ?
Pb2 I9 3.2719(16) 4_576 ?
Pb2 I1 3.615(2) . ?
Pb3 I5 3.189(2) 4_575 ?
Pb3 I1 3.2098(18) . ?
Pb3 I9 3.2182(17) . ?
Pb3 I4 3.2190(17) 4_575 ?
Pb3 I6 3.250(2) . ?
Pb3 I7 3.2817(17) . ?
I4 Pb3 3.2189(17) 4_576 ?
I5 Pb3 3.189(2) 4_576 ?
I9 Pb2 3.2718(16) 4_575 ?
La1 O3 2.442(17) . ?
La1 O6 2.450(14) . ?
La1 O2 2.463(14) . ?
La1 O7 2.483(16) . ?
La1 O8 2.485(19) . ?
La1 O5 2.504(14) . ?
La1 O1 2.514(16) . ?
La1 O4 2.52(2) . ?
O1 C1 1.239(16) . ?
O2 C4B 1.202(18) . ?
O2 C4A 1.208(17) . ?
O3 C7 1.235(16) . ?
O4 C10 1.264(17) . ?
O5 C13 1.249(16) . ?
O6 C16 1.26(2) . ?
O7 C19 1.27(2) . ?
O8 C22A 1.243(19) . ?
O8 C22B 1.25(2) . ?
N1 C1 1.259(17) . ?
N1 C3 1.444(17) . ?
N1 C2 1.458(17) . ?
N2 C4A 1.282(16) . ?
N2 C4B 1.290(15) . ?
N2 C6B 1.434(16) . ?
N2 C5A 1.439(18) . ?
N2 C5B 1.514(16) . ?
N2 C6A 1.532(18) . ?
N3 C7 1.255(17) . ?
N3 C9 1.435(17) . ?
N3 C8B 1.463(19) . ?
N3 C8A 1.470(19) . ?
N4 C10 1.222(18) . ?
N4 C11 1.430(17) . ?
N4 C12 1.434(18) . ?
N5 C13 1.278(16) . ?
N5 C14 1.448(16) . ?
N5 C15B 1.461(19) . ?
N5 C15A 1.473(19) . ?
N6 C16 1.29(3) . ?
N6 C17 1.42(2) . ?
N6 C18 1.44(3) . ?
N7 C19 1.27(3) . ?
N7 C20 1.44(3) . ?
N7 C21 1.46(3) . ?
N8 C22B 1.269(19) . ?
N8 C22A 1.284(17) . ?
N8 C24B 1.47(2) . ?
N8 C23B 1.47(2) . ?
N8 C23A 1.481(18) . ?
N8 C24A 1.487(18) . ?
C1 H1 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4A C4B 1.03(4) . ?
C5A C5B 0.87(5) . ?
C5B C6A 1.97(5) . ?
C6A C6B 0.86(5) . ?
C7 H7 0.9300 . ?
C8A C8B 0.93(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15A C15B 0.63(10) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22A C23B 1.38(6) . ?
C22A C22B 1.39(4) . ?
C22B C24A 1.32(4) . ?
C23A C24B 1.11(9) . ?
C23A C23B 1.54(7) . ?
C24A C24B 1.70(7) . ?

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 Pb1 I4 93.34(6) . . ?
I3 Pb1 I2 93.10(6) . . ?
I4 Pb1 I2 92.06(5) . . ?
I3 Pb1 I5 102.46(6) . . ?
I4 Pb1 I5 85.85(4) . . ?
I2 Pb1 I5 164.38(5) . . ?
I3 Pb1 I1 98.19(6) . . ?
I4 Pb1 I1 168.46(5) . . ?
I2 Pb1 I1 86.81(4) . . ?
I5 Pb1 I1 92.14(4) . . ?
I8 Pb2 I7 99.13(6) . . ?
I8 Pb2 I2 93.97(6) . . ?
I7 Pb2 I2 93.44(5) . . ?
I8 Pb2 I6 99.56(6) . . ?
I7 Pb2 I6 85.16(4) . . ?
I2 Pb2 I6 166.45(6) . . ?
I8 Pb2 I9 93.29(6) . 4_576 ?
I7 Pb2 I9 167.50(5) . 4_576 ?
I2 Pb2 I9 87.05(5) . 4_576 ?
I6 Pb2 I9 91.44(4) . 4_576 ?
I8 Pb2 I1 175.85(5) . . ?
I7 Pb2 I1 82.99(5) . . ?
I2 Pb2 I1 82.31(5) . . ?
I6 Pb2 I1 84.14(4) . . ?
I9 Pb2 I1 84.70(5) 4_576 . ?
I5 Pb3 I1 91.44(5) 4_575 . ?
I5 Pb3 I9 86.97(5) 4_575 . ?
I1 Pb3 I9 176.90(5) . . ?
I5 Pb3 I4 86.08(5) 4_575 4_575 ?
I1 Pb3 I4 91.77(4) . 4_575 ?
I9 Pb3 I4 85.47(4) . 4_575 ?
I5 Pb3 I6 176.22(5) 4_575 . ?
I1 Pb3 I6 90.98(5) . . ?
I9 Pb3 I6 90.47(5) . . ?
I4 Pb3 I6 90.95(5) 4_575 . ?
I5 Pb3 I7 99.08(5) 4_575 . ?
I1 Pb3 I7 88.47(4) . . ?
I9 Pb3 I7 94.41(4) . . ?
I4 Pb3 I7 174.83(5) 4_575 . ?
I6 Pb3 I7 83.88(5) . . ?
Pb3 I1 Pb1 147.72(6) . . ?
Pb3 I1 Pb2 73.06(4) . . ?
Pb1 I1 Pb2 74.67(4) . . ?
Pb2 I2 Pb1 80.81(4) . . ?
Pb1 I4 Pb3 79.95(4) . 4_576 ?
Pb3 I5 Pb1 78.58(4) 4_576 . ?
Pb2 I6 Pb3 77.70(4) . . ?
Pb2 I7 Pb3 77.86(4) . . ?
Pb3 I9 Pb2 151.79(6) . 4_575 ?
O3 La1 O6 144.1(5) . . ?
O3 La1 O2 72.2(5) . . ?
O6 La1 O2 143.0(5) . . ?
O3 La1 O7 96.3(6) . . ?
O6 La1 O7 89.4(5) . . ?
O2 La1 O7 75.7(5) . . ?
O3 La1 O8 90.7(8) . . ?
O6 La1 O8 104.8(7) . . ?
O2 La1 O8 73.6(6) . . ?
O7 La1 O8 144.6(6) . . ?
O3 La1 O5 79.6(5) . . ?
O6 La1 O5 75.8(5) . . ?
O2 La1 O5 133.2(6) . . ?
O7 La1 O5 145.3(5) . . ?
O8 La1 O5 70.1(6) . . ?
O3 La1 O1 143.9(5) . . ?
O6 La1 O1 72.0(5) . . ?
O2 La1 O1 71.8(5) . . ?
O7 La1 O1 77.8(6) . . ?
O8 La1 O1 76.3(7) . . ?
O5 La1 O1 124.7(5) . . ?
O3 La1 O4 76.2(8) . . ?
O6 La1 O4 72.4(7) . . ?
O2 La1 O4 130.2(6) . . ?
O7 La1 O4 70.5(6) . . ?
O8 La1 O4 144.4(7) . . ?
O5 La1 O4 75.0(6) . . ?
O1 La1 O4 131.8(7) . . ?
C1 O1 La1 140.7(16) . . ?
C4B O2 C4A 50.4(19) . . ?
C4B O2 La1 145(2) . . ?
C4A O2 La1 148(2) . . ?
C7 O3 La1 144.3(19) . . ?
C10 O4 La1 136(2) . . ?
C13 O5 La1 150.2(16) . . ?
C16 O6 La1 134.7(16) . . ?
C19 O7 La1 150.5(14) . . ?
C22A O8 C22B 68(2) . . ?
C22A O8 La1 149(3) . . ?
C22B O8 La1 128(4) . . ?
C1 N1 C3 126(2) . . ?
C1 N1 C2 120(2) . . ?
C3 N1 C2 114(2) . . ?
C4A N2 C4B 47.0(18) . . ?
C4A N2 C6B 84.3(19) . . ?
C4B N2 C6B 130.2(17) . . ?
C4A N2 C5A 130(2) . . ?
C4B N2 C5A 83(2) . . ?
C6B N2 C5A 144(2) . . ?
C4A N2 C5B 163(2) . . ?
C4B N2 C5B 116.7(15) . . ?
C6B N2 C5B 112.5(14) . . ?
C5A N2 C5B 34.1(19) . . ?
C4A N2 C6A 115.7(17) . . ?
C4B N2 C6A 163(2) . . ?
C6B N2 C6A 33(2) . . ?
C5A N2 C6A 114(2) . . ?
C5B N2 C6A 81(2) . . ?
C7 N3 C9 124(2) . . ?
C7 N3 C8B 119(3) . . ?
C9 N3 C8B 117(2) . . ?
C7 N3 C8A 108(4) . . ?
C9 N3 C8A 116.1(19) . . ?
C8B N3 C8A 37(3) . . ?
C10 N4 C11 137(3) . . ?
C10 N4 C12 110(3) . . ?
C11 N4 C12 113(3) . . ?
C13 N5 C14 120.8(19) . . ?
C13 N5 C15B 118(3) . . ?
C14 N5 C15B 117.3(19) . . ?
C13 N5 C15A 124(2) . . ?
C14 N5 C15A 115.1(19) . . ?
C15B N5 C15A 25(4) . . ?
C16 N6 C17 125(2) . . ?
C16 N6 C18 118(2) . . ?
C17 N6 C18 116(2) . . ?
C19 N7 C20 123(2) . . ?
C19 N7 C21 119(2) . . ?
C20 N7 C21 119(2) . . ?
C22B N8 C22A 66(2) . . ?
C22B N8 C24B 127(3) . . ?
C22A N8 C24B 166(4) . . ?
C22B N8 C23B 126(3) . . ?
C22A N8 C23B 60(3) . . ?
C24B N8 C23B 107(4) . . ?
C22B N8 C23A 171(3) . . ?
C22A N8 C23A 123(2) . . ?
C24B N8 C23A 44(3) . . ?
C23B N8 C23A 63(3) . . ?
C22B N8 C24A 57(2) . . ?
C22A N8 C24A 123(2) . . ?
C24B N8 C24A 70(3) . . ?
C23B N8 C24A 177(4) . . ?
C23A N8 C24A 115(3) . . ?
O1 C1 N1 127(3) . . ?
O1 C1 H1 116.6 . . ?
N1 C1 H1 116.6 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4B C4A O2 64.5(16) . . ?
C4B C4A N2 66.9(14) . . ?
O2 C4A N2 131(2) . . ?
C4A C4B O2 65.1(16) . . ?
C4A C4B N2 66.1(14) . . ?
O2 C4B N2 131(2) . . ?
C5B C5A N2 78(2) . . ?
C5A C5B N2 68.3(15) . . ?
C5A C5B C6A 118(2) . . ?
N2 C5B C6A 50.1(10) . . ?
C6B C6A N2 67.0(15) . . ?
C6B C6A C5B 114(3) . . ?
N2 C6A C5B 49.3(12) . . ?
C6A C6B N2 80(2) . . ?
O3 C7 N3 129(3) . . ?
O3 C7 H7 115.5 . . ?
N3 C7 H7 115.5 . . ?
C8B C8A N3 71(2) . . ?
C8A C8B N3 72(2) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 O4 130(4) . . ?
N4 C10 H10 115.2 . . ?
O4 C10 H10 115.2 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O5 C13 N5 126(2) . . ?
O5 C13 H13 116.9 . . ?
N5 C13 H13 116.9 . . ?
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 . . ?
C15B C15A N5 77(3) . . ?
C15A C15B N5 79(3) . . ?
O6 C16 N6 126(3) . . ?
O6 C16 H16 117.2 . . ?
N6 C16 H16 117.2 . . ?
N6 C17 H17A 109.5 . . ?
N6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
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 . . ?
O7 C19 N7 124(3) . . ?
O7 C19 H19 118.0 . . ?
N7 C19 H19 118.0 . . ?
N7 C20 H20A 109.5 . . ?
N7 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N7 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
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 . . ?
O8 C22A N8 113(2) . . ?
O8 C22A C23B 179(8) . . ?
N8 C22A C23B 67(2) . . ?
O8 C22A C22B 56.2(14) . . ?
N8 C22A C22B 56.5(13) . . ?
C23B C22A C22B 123(3) . . ?
O8 C22B N8 113(3) . . ?
O8 C22B C24A 174(10) . . ?
N8 C22B C24A 70.0(18) . . ?
O8 C22B C22A 55.9(15) . . ?
N8 C22B C22A 57.5(14) . . ?
C24A C22B C22A 127(2) . . ?
C24B C23A N8 67(2) . . ?
C24B C23A C23B 125(3) . . ?
N8 C23A C23B 58.2(15) . . ?
C22A C23B N8 53.3(12) . . ?
C22A C23B C23A 112(2) . . ?
N8 C23B C23A 59(2) . . ?
C22B C24A N8 53.4(12) . . ?
C22B C24A C24B 107(3) . . ?
N8 C24A C24B 54(2) . . ?
C23A C24B N8 69(2) . . ?
C23A C24B C24A 123(2) . . ?
N8 C24B C24A 55.3(16) . . ?

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
La1 O1 C1 N1 114(3) . . . . ?
C3 N1 C1 O1 177(3) . . . . ?
C2 N1 C1 O1 0(4) . . . . ?
La1 O2 C4A C4B 134(4) . . . . ?
C4B O2 C4A N2 10(4) . . . . ?
La1 O2 C4A N2 144(3) . . . . ?
C6B N2 C4A C4B 168(5) . . . . ?
C5A N2 C4A C4B -1(7) . . . . ?
C5B N2 C4A C4B -17(14) . . . . ?
C6A N2 C4A C4B -180(5) . . . . ?
C4B N2 C4A O2 -10(4) . . . . ?
C6B N2 C4A O2 158(6) . . . . ?
C5A N2 C4A O2 -11(9) . . . . ?
C5B N2 C4A O2 -27(16) . . . . ?
C6A N2 C4A O2 170(5) . . . . ?
N2 C4A C4B O2 -172(3) . . . . ?
O2 C4A C4B N2 172(3) . . . . ?
La1 O2 C4B C4A -137(4) . . . . ?
C4A O2 C4B N2 -10(4) . . . . ?
La1 O2 C4B N2 -147(3) . . . . ?
C6B N2 C4B C4A -15(7) . . . . ?
C5A N2 C4B C4A 179(5) . . . . ?
C5B N2 C4B C4A 175(5) . . . . ?
C6A N2 C4B C4A 1(14) . . . . ?
C4A N2 C4B O2 10(4) . . . . ?
C6B N2 C4B O2 -5(8) . . . . ?
C5A N2 C4B O2 -171(6) . . . . ?
C5B N2 C4B O2 -175(5) . . . . ?
C6A N2 C4B O2 11(16) . . . . ?
C4A N2 C5A C5B -172(6) . . . . ?
C4B N2 C5A C5B -173(6) . . . . ?
C6B N2 C5A C5B 27(9) . . . . ?
C6A N2 C5A C5B 7(6) . . . . ?
N2 C5A C5B C6A -6(5) . . . . ?
C4A N2 C5B C5A 22(15) . . . . ?
C4B N2 C5B C5A 8(7) . . . . ?
C6B N2 C5B C5A -164(6) . . . . ?
C6A N2 C5B C5A -174(6) . . . . ?
C4A N2 C5B C6A -165(12) . . . . ?
C4B N2 C5B C6A -178(4) . . . . ?
C6B N2 C5B C6A 10(4) . . . . ?
C5A N2 C5B C6A 174(6) . . . . ?
C4A N2 C6A C6B -22(7) . . . . ?
C4B N2 C6A C6B -23(14) . . . . ?
C5A N2 C6A C6B 159(6) . . . . ?
C5B N2 C6A C6B 163(6) . . . . ?
C4A N2 C6A C5B 175(4) . . . . ?
C4B N2 C6A C5B 175(12) . . . . ?
C6B N2 C6A C5B -163(6) . . . . ?
C5A N2 C6A C5B -4(4) . . . . ?
C5B C6A C6B N2 14(5) . . . . ?
C4A N2 C6B C6A 160(6) . . . . ?
C4B N2 C6B C6A 171(5) . . . . ?
C5A N2 C6B C6A -34(9) . . . . ?
C5B N2 C6B C6A -18(6) . . . . ?
La1 O3 C7 N3 -117(4) . . . . ?
C9 N3 C7 O3 -179(3) . . . . ?
C8B N3 C7 O3 2(6) . . . . ?
C8A N3 C7 O3 40(5) . . . . ?
C7 N3 C8A C8B -115(5) . . . . ?
C9 N3 C8A C8B 101(4) . . . . ?
C7 N3 C8B C8A 81(6) . . . . ?
C9 N3 C8B C8A -98(4) . . . . ?
C11 N4 C10 O4 175(3) . . . . ?
C12 N4 C10 O4 -1(5) . . . . ?
La1 O4 C10 N4 143(3) . . . . ?
La1 O5 C13 N5 96(4) . . . . ?
C14 N5 C13 O5 177(2) . . . . ?
C15B N5 C13 O5 19(5) . . . . ?
C15A N5 C13 O5 -9(5) . . . . ?
C13 N5 C15A C15B 85(8) . . . . ?
C14 N5 C15A C15B -101(6) . . . . ?
C13 N5 C15B C15A -110(7) . . . . ?
C14 N5 C15B C15A 91(6) . . . . ?
La1 O6 C16 N6 147(2) . . . . ?
C17 N6 C16 O6 176(2) . . . . ?
C18 N6 C16 O6 3(4) . . . . ?
La1 O7 C19 N7 -105(4) . . . . ?
C20 N7 C19 O7 0(4) . . . . ?
C21 N7 C19 O7 179.7(19) . . . . ?
C22B O8 C22A N8 2(8) . . . . ?
La1 O8 C22A N8 130(3) . . . . ?
La1 O8 C22A C22B 128(8) . . . . ?
C22B N8 C22A O8 -2(8) . . . . ?
C24B N8 C22A O8 -162(23) . . . . ?
C23B N8 C22A O8 -179(8) . . . . ?
C23A N8 C22A O8 179(4) . . . . ?
C24A N8 C22A O8 1(7) . . . . ?
C22B N8 C22A C23B 176(9) . . . . ?
C24B N8 C22A C23B 17(26) . . . . ?
C23A N8 C22A C23B -2(7) . . . . ?
C24A N8 C22A C23B 179(6) . . . . ?
C24B N8 C22A C22B -160(25) . . . . ?
C23B N8 C22A C22B -176(9) . . . . ?
C23A N8 C22A C22B -178(8) . . . . ?
C24A N8 C22A C22B 3(8) . . . . ?
C22A O8 C22B N8 -2(8) . . . . ?
La1 O8 C22B N8 -152(6) . . . . ?
La1 O8 C22B C22A -149(4) . . . . ?
C22A N8 C22B O8 2(8) . . . . ?
C24B N8 C22B O8 177(8) . . . . ?
C23B N8 C22B O8 6(16) . . . . ?
C24A N8 C22B O8 -175(14) . . . . ?
C22A N8 C22B C24A 177(8) . . . . ?
C24B N8 C22B C24A -9(12) . . . . ?
C23B N8 C22B C24A -179(7) . . . . ?
C24B N8 C22B C22A 174(8) . . . . ?
C23B N8 C22B C22A 4(10) . . . . ?
C24A N8 C22B C22A -177(8) . . . . ?
N8 C22A C22B O8 -177(9) . . . . ?
C23B C22A C22B O8 178(9) . . . . ?
O8 C22A C22B N8 177(9) . . . . ?
C23B C22A C22B N8 -4(10) . . . . ?
O8 C22A C22B C24A 174(16) . . . . ?
N8 C22A C22B C24A -3(10) . . . . ?
C23B C22A C22B C24A -8(18) . . . . ?
C22A N8 C23A C24B 174(9) . . . . ?
C23B N8 C23A C24B 172(11) . . . . ?
C24A N8 C23A C24B -7(10) . . . . ?
C22A N8 C23A C23B 2(7) . . . . ?
C24B N8 C23A C23B -172(11) . . . . ?
C24A N8 C23A C23B -179(6) . . . . ?
C22B C22A C23B N8 4(9) . . . . ?
N8 C22A C23B C23A 2(6) . . . . ?
C22B C22A C23B C23A 6(14) . . . . ?
C22B N8 C23B C22A -4(10) . . . . ?
C24B N8 C23B C22A -176(7) . . . . ?
C23A N8 C23B C22A 178(7) . . . . ?
C22B N8 C23B C23A 178(9) . . . . ?
C22A N8 C23B C23A -178(7) . . . . ?
C24B N8 C23B C23A 6(8) . . . . ?
C24B C23A C23B C22A -11(16) . . . . ?
N8 C23A C23B C22A -2(6) . . . . ?
C24B C23A C23B N8 -9(12) . . . . ?
C22A C22B C24A N8 3(9) . . . . ?
N8 C22B C24A C24B 6(8) . . . . ?
C22A C22B C24A C24B 9(16) . . . . ?
C22A N8 C24A C22B -3(9) . . . . ?
C24B N8 C24A C22B 173(10) . . . . ?
C23A N8 C24A C22B 178(8) . . . . ?
C22B N8 C24A C24B -173(10) . . . . ?
C22A N8 C24A C24B -176(7) . . . . ?
C23A N8 C24A C24B 5(7) . . . . ?
C23B C23A C24B N8 8(11) . . . . ?
N8 C23A C24B C24A 7(9) . . . . ?
C23B C23A C24B C24A 15(19) . . . . ?
C22B N8 C24B C23A -179(9) . . . . ?
C22A N8 C24B C23A -22(29) . . . . ?
C23B N8 C24B C23A -7(10) . . . . ?
C24A N8 C24B C23A 173(9) . . . . ?
C22B N8 C24B C24A 8(10) . . . . ?
C22A N8 C24B C24A 164(23) . . . . ?
C23B N8 C24B C24A 179(6) . . . . ?
C23A N8 C24B C24A -173(9) . . . . ?
C22B C24A C24B C23A -14(16) . . . . ?
N8 C24A C24B C23A -8(10) . . . . ?
C22B C24A C24B N8 -6(8) . . . . ?

_refine_diff_density_max         1.780
_refine_diff_density_min         -1.708
_refine_diff_density_rms         0.238

####################################################################### 
# 
# 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_m14
_database_code_depnum_ccdc_archive 'CCDC 2031425'
loop_
_audit_author_name
_audit_author_address
'Bing Wu'
;Soochow University 
China
;
_audit_update_record             
;
2020-09-11 deposited with the CCDC.	2020-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H56 Gd I13 N8 O8 Pb5'
_chemical_formula_sum            'C24 H56 Gd I13 N8 O8 Pb5'
_chemical_formula_weight         3427.66

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   18.777(4)
_cell_length_b                   20.133(4)
_cell_length_c                   20.095(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.89(3)
_cell_angle_gamma                90
_cell_volume                     7143(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    23045
_cell_measurement_theta_min      3.0357
_cell_measurement_theta_max      25.3491


_exptl_crystal_description       Platelet
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.187
_exptl_crystal_F_000             5932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    18.311
_shelx_estimated_absorpt_T_min   0.024
_shelx_estimated_absorpt_T_max   0.121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0240
_exptl_absorpt_correction_T_max  0.1208
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_reflns_number            67875
_diffrn_reflns_av_unetI/netI     0.1117
_diffrn_reflns_av_R_equivalents  0.1526
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.034
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13061
_reflns_number_gt                9452
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0553P)²+179.2714P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13061
_refine_ls_number_parameters     455
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.1666
_refine_ls_R_factor_gt           0.1211
_refine_ls_wR_factor_ref         0.2357
_refine_ls_wR_factor_gt          0.2190
_refine_ls_goodness_of_fit_ref   1.282
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb -0.00529(7) 0.38392(6) 0.00864(6) 0.0478(3) Uani 1 1 d . . . . .
Pb2 Pb 0.01353(7) 0.62504(6) 0.19180(6) 0.0467(3) Uani 1 1 d . . . . .
Pb3 Pb 0.00015(7) 0.39795(6) 0.20851(6) 0.0491(3) Uani 1 1 d . . . . .
Pb4 Pb 0.02811(8) 0.42225(6) 0.41797(7) 0.0515(3) Uani 1 1 d . . . . .
Pb5 Pb 0.03877(8) 0.66660(6) 0.39844(7) 0.0507(3) Uani 1 1 d . . . . .
I1 I 0.08347(12) 0.50380(10) 0.12133(11) 0.0484(5) Uani 1 1 d . . . . .
I2 I -0.14589(13) 0.39566(12) 0.06756(13) 0.0638(6) Uani 1 1 d . . . . .
I3 I 0.06547(15) 0.28317(12) 0.13463(13) 0.0684(7) Uani 1 1 d . . . . .
I4 I -0.08169(14) 0.27463(11) -0.10396(12) 0.0597(6) Uani 1 1 d . . . . .
I5 I 0.13070(13) 0.38720(12) -0.05031(13) 0.0630(6) Uani 1 1 d . . . . .
I6 I -0.05773(12) 0.52543(9) 0.28113(12) 0.0497(5) Uani 1 1 d . . . . .
I7 I 0.16206(14) 0.63454(14) 0.32977(14) 0.0732(7) Uani 1 1 d . . . . .
I8 I -0.05955(12) 0.73659(9) 0.25453(11) 0.0476(5) Uani 1 1 d . . . . .
I9 I 0.15135(13) 0.41234(12) 0.34500(13) 0.0647(6) Uani 1 1 d . . . . .
I10 I -0.05964(14) 0.30672(11) 0.30168(13) 0.0649(7) Uani 1 1 d . . . . .
I11 I 0.11149(14) 0.54416(12) 0.51999(13) 0.0653(7) Uani 1 1 d . . . . .
I12 I 0.09181(14) 0.31180(13) 0.52854(14) 0.0716(7) Uani 1 1 d . . . . .
I13 I 0.1075(2) 0.79370(15) 0.46056(16) 0.1034(11) Uani 1 1 d . . . . .
Gd1 Gd 0.97614(9) 0.00864(7) 0.24005(8) 0.0429(4) Uani 1 1 d . . . . .
O1 O 1.0589(13) -0.0756(12) 0.2955(14) 0.073(7) Uani 1 1 d D . . . .
O2 O 0.8959(14) -0.0404(10) 0.2914(16) 0.080(8) Uani 1 1 d D . . . .
O3 O 1.0291(14) 0.0390(11) 0.3649(12) 0.071(7) Uani 1 1 d D . . . .
O4 O 0.8973(14) 0.0954(11) 0.2550(16) 0.078(8) Uani 1 1 d . . . . .
O5 O 1.0658(13) 0.0942(10) 0.2546(13) 0.068(4) Uani 1 1 d D . . . .
O6 O 0.920(2) 0.0608(14) 0.1332(16) 0.113(7) Uani 1 1 d D . . . .
O7 O 1.0487(17) -0.0196(13) 0.1693(15) 0.090(9) Uani 1 1 d D . . . .
O8 O 0.9061(15) -0.0766(12) 0.1651(14) 0.086(6) Uani 1 1 d D . . . .
N1 N 1.1675(15) -0.1234(16) 0.300(2) 0.109(9) Uani 1 1 d D . . . .
N2 N 0.8099(12) -0.1117(10) 0.3051(13) 0.050(7) Uani 1 1 d D . . . .
N3 N 1.098(2) 0.0306(12) 0.4808(12) 0.088(11) Uani 1 1 d D . . . .
N4 N 0.8041(16) 0.1351(13) 0.2891(12) 0.055(7) Uani 1 1 d D . . . .
N5 N 1.1549(12) 0.1625(12) 0.3200(15) 0.068(4) Uani 1 1 d D . . . .
N6 N 0.8426(19) 0.1438(17) 0.0769(18) 0.113(7) Uani 1 1 d D . . . .
N7 N 1.109(2) -0.0087(18) 0.092(2) 0.102(7) Uani 1 1 d D . . . .
N8 N 0.8514(16) -0.1513(13) 0.0824(16) 0.086(6) Uani 1 1 d D . . . .
C1 C 1.0977(17) -0.1221(14) 0.286(2) 0.085(14) Uani 1 1 d D . . . .
H1 H 1.0716 -0.1607 0.2670 0.102 Uiso 1 1 calc R U . . .
C2 C 1.212(2) -0.0685(16) 0.338(3) 0.109(9) Uani 1 1 d D . . . .
H2A H 1.1852 -0.0278 0.3223 0.163 Uiso 1 1 calc R U . . .
H2B H 1.2594 -0.0671 0.3289 0.163 Uiso 1 1 calc R U . . .
H2C H 1.2223 -0.0741 0.3877 0.163 Uiso 1 1 calc R U . . .
C3 C 1.209(2) -0.1829(15) 0.294(3) 0.109(9) Uani 1 1 d D . . . .
H3A H 1.1789 -0.2215 0.2926 0.163 Uiso 1 1 calc R U . . .
H3B H 1.2553 -0.1856 0.3338 0.163 Uiso 1 1 calc R U . . .
H3C H 1.2213 -0.1807 0.2511 0.163 Uiso 1 1 calc R U . . .
C4 C 0.8758(14) -0.0939(12) 0.3100(16) 0.054(9) Uani 1 1 d D . . . .
H4 H 0.9140 -0.1246 0.3301 0.064 Uiso 1 1 calc R U . . .
C5 C 0.7500(18) -0.0648(15) 0.274(3) 0.111(19) Uani 1 1 d D . . . .
H5A H 0.7231 -0.0569 0.3067 0.166 Uiso 1 1 calc R U . . .
H5B H 0.7158 -0.0823 0.2309 0.166 Uiso 1 1 calc R U . . .
H5C H 0.7711 -0.0238 0.2654 0.166 Uiso 1 1 calc R U . . .
C6 C 0.7893(16) -0.1762(11) 0.324(2) 0.065(11) Uani 1 1 d D . . . .
H6A H 0.8322 -0.2055 0.3342 0.098 Uiso 1 1 calc R U . . .
H6B H 0.7484 -0.1938 0.2845 0.098 Uiso 1 1 calc R U . . .
H6C H 0.7737 -0.1725 0.3642 0.098 Uiso 1 1 calc R U . . .
C7 C 1.064(2) 0.0080(17) 0.4197(13) 0.080(13) Uani 1 1 d D . . . .
H7 H 1.0664 -0.0378 0.4149 0.096 Uiso 1 1 calc R U . . .
C8 C 1.092(4) 0.1028(15) 0.493(2) 0.18(3) Uani 1 1 d D . . . .
H8A H 1.1414 0.1193 0.5215 0.269 Uiso 1 1 calc R U . . .
H8B H 1.0573 0.1100 0.5182 0.269 Uiso 1 1 calc R U . . .
H8C H 1.0750 0.1258 0.4490 0.269 Uiso 1 1 calc R U . . .
C9 C 1.142(3) -0.010(2) 0.5405(19) 0.12(2) Uani 1 1 d D . . . .
H9A H 1.1094 -0.0310 0.5616 0.181 Uiso 1 1 calc R U . . .
H9B H 1.1777 0.0182 0.5750 0.181 Uiso 1 1 calc R U . . .
H9C H 1.1694 -0.0428 0.5244 0.181 Uiso 1 1 calc R U . . .
C10 C 0.871(2) 0.1171(17) 0.301(2) 0.070(11) Uani 1 1 d . . . . .
H10 H 0.9044 0.1200 0.3473 0.084 Uiso 1 1 calc R U . . .
C11 C 0.753(2) 0.129(2) 0.2158(16) 0.090(14) Uani 1 1 d D . . . .
H11A H 0.7492 0.1708 0.1922 0.134 Uiso 1 1 calc R U . . .
H11B H 0.7039 0.1153 0.2154 0.134 Uiso 1 1 calc R U . . .
H11C H 0.7727 0.0961 0.1918 0.134 Uiso 1 1 calc R U . . .
C12 C 0.774(3) 0.162(3) 0.342(2) 0.14(3) Uani 1 1 d D . . . .
H12A H 0.8125 0.1609 0.3876 0.214 Uiso 1 1 calc R U . . .
H12B H 0.7312 0.1366 0.3421 0.214 Uiso 1 1 calc R U . . .
H12C H 0.7586 0.2076 0.3298 0.214 Uiso 1 1 calc R U . . .
C13 C 1.0865(15) 0.1455(14) 0.2913(18) 0.068(4) Uani 1 1 d D . . . .
H13 H 1.0493 0.1726 0.2978 0.082 Uiso 1 1 calc R U . . .
C14A C 1.181(3) 0.214(2) 0.374(2) 0.068(4) Uani 0.5 1 d D . P . .
C14B C 1.175(3) 0.2293(14) 0.348(3) 0.068(4) Uani 0.5 1 d D . P . .
C15 C 1.2153(16) 0.1256(14) 0.3068(19) 0.068(4) Uani 1 1 d D . . . .
H15A H 1.2000 0.0802 0.2963 0.103 Uiso 1 1 calc R U . . .
H15B H 1.2602 0.1274 0.3480 0.103 Uiso 1 1 calc R U . . .
H15C H 1.2255 0.1449 0.2673 0.103 Uiso 1 1 calc R U . . .
C16 C 0.904(2) 0.1191(17) 0.116(2) 0.113(7) Uani 1 1 d D . . . .
H16 H 0.9426 0.1495 0.1352 0.136 Uiso 1 1 calc R U . . .
C17 C 0.787(3) 0.0912(16) 0.053(2) 0.113(7) Uani 1 1 d D . . . .
H17A H 0.7953 0.0676 0.0145 0.169 Uiso 1 1 calc R U . . .
H17B H 0.7370 0.1101 0.0365 0.169 Uiso 1 1 calc R U . . .
H17C H 0.7916 0.0610 0.0909 0.169 Uiso 1 1 calc R U . . .
C18 C 0.818(3) 0.2083(15) 0.046(2) 0.113(7) Uani 1 1 d D . . . .
H18A H 0.7877 0.2290 0.0705 0.169 Uiso 1 1 calc R U . . .
H18B H 0.7883 0.2033 -0.0029 0.169 Uiso 1 1 calc R U . . .
H18C H 0.8613 0.2355 0.0508 0.169 Uiso 1 1 calc R U . . .
C19 C 1.078(3) 0.013(2) 0.133(2) 0.102(7) Uani 1 1 d D . . . .
H19 H 1.0754 0.0594 0.1365 0.122 Uiso 1 1 calc R U . . .
C20 C 1.145(3) 0.032(2) 0.054(2) 0.102(7) Uani 1 1 d . . . . .
H20A H 1.1294 0.0775 0.0555 0.153 Uiso 1 1 calc R U . . .
H20B H 1.1309 0.0176 0.0062 0.153 Uiso 1 1 calc R U . . .
H20C H 1.1990 0.0293 0.0764 0.153 Uiso 1 1 calc R U . . .
C21 C 1.118(3) -0.078(2) 0.079(2) 0.102(7) Uani 1 1 d . . . . .
H21A H 1.1707 -0.0885 0.0936 0.153 Uiso 1 1 calc R U . . .
H21B H 1.0939 -0.0873 0.0300 0.153 Uiso 1 1 calc R U . . .
H21C H 1.0945 -0.1038 0.1064 0.153 Uiso 1 1 calc R U . . .
C22A C 0.910(2) -0.119(3) 0.121(3) 0.086(6) Uani 0.5 1 d D . P . .
C22B C 0.849(2) -0.103(3) 0.124(3) 0.086(6) Uani 0.5 1 d D . P . .
C23A C 0.858(3) -0.206(3) 0.036(3) 0.086(6) Uani 0.5 1 d D . P . .
H23A H 0.8429 -0.1777 -0.0066 0.104 Uiso 0.5 1 calc R U P . .
C23B C 0.921(3) -0.170(3) 0.069(4) 0.086(6) Uani 0.5 1 d D . P . .
H23B H 0.9137 -0.1390 0.0298 0.104 Uiso 0.5 1 calc R U P . .
C24A C 0.779(2) -0.151(3) 0.094(4) 0.086(6) Uani 0.5 1 d D . P . .
H24A H 0.7951 -0.1815 0.1344 0.104 Uiso 0.5 1 calc R U P . .
C24B C 0.787(3) -0.195(3) 0.048(4) 0.086(6) Uani 0.5 1 d D . P . .
H24B H 0.7658 -0.1668 0.0063 0.104 Uiso 0.5 1 calc R U P . .


_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
Pb1 I4 3.132(3) . ?
Pb1 I5 3.160(3) . ?
Pb1 I3 3.162(3) . ?
Pb1 I2 3.249(3) . ?
Pb1 I1 3.341(2) . ?
Pb1 I1 3.388(2) 3_565 ?
Pb2 I8 3.113(2) . ?
Pb2 I5 3.200(3) 3_565 ?
Pb2 I7 3.200(3) . ?
Pb2 I4 3.221(3) 3_565 ?
Pb2 I6 3.266(2) . ?
Pb2 I1 3.310(2) . ?
Pb3 I10 3.094(3) . ?
Pb3 I2 3.203(3) . ?
Pb3 I3 3.208(3) . ?
Pb3 I9 3.220(3) . ?
Pb3 I6 3.313(2) . ?
Pb3 I1 3.453(3) . ?
Pb4 I12 3.083(3) . ?
Pb4 I9 3.139(3) . ?
Pb4 I11 3.239(3) . ?
Pb4 I10 3.311(3) . ?
Pb4 I11 3.333(3) 3_566 ?
Pb4 I6 3.385(2) . ?
Pb5 I13 2.946(3) . ?
Pb5 I7 3.139(3) . ?
Pb5 I8 3.182(3) . ?
Pb5 I12 3.287(3) 3_566 ?
Pb5 I11 3.411(3) . ?
Pb5 I6 3.743(3) . ?
I1 Pb1 3.388(2) 3_565 ?
I4 Pb2 3.221(3) 3_565 ?
I5 Pb2 3.200(3) 3_565 ?
I11 Pb4 3.333(3) 3_566 ?
I12 Pb5 3.287(3) 3_566 ?
Gd1 O6 2.30(3) . ?
Gd1 O1 2.31(2) . ?
Gd1 O2 2.32(2) . ?
Gd1 O7 2.35(3) . ?
Gd1 O5 2.36(2) . ?
Gd1 O8 2.37(2) . ?
Gd1 O4 2.37(2) . ?
Gd1 O3 2.44(2) . ?
O1 C1 1.238(18) . ?
O2 C4 1.240(17) . ?
O3 C7 1.242(18) . ?
O4 C10 1.26(4) . ?
O5 C13 1.251(18) . ?
O6 C16 1.233(19) . ?
O7 C19 1.242(19) . ?
O8 C22B 1.240(19) . ?
O8 C22A 1.241(19) . ?
N1 C1 1.244(18) . ?
N1 C2 1.439(18) . ?
N1 C3 1.461(14) . ?
N2 C4 1.259(13) . ?
N2 C5 1.437(17) . ?
N2 C6 1.440(17) . ?
N3 C7 1.258(13) . ?
N3 C9 1.455(19) . ?
N3 C8 1.486(19) . ?
N4 C10 1.25(4) . ?
N4 C11 1.463(18) . ?
N4 C12 1.465(18) . ?
N5 C13 1.264(18) . ?
N5 C15 1.454(17) . ?
N5 C14B 1.456(19) . ?
N5 C14A 1.460(19) . ?
N6 C16 1.252(14) . ?
N6 C18 1.445(18) . ?
N6 C17 1.451(19) . ?
N7 C19 1.255(14) . ?
N7 C20 1.43(5) . ?
N7 C21 1.43(5) . ?
N8 C22B 1.288(16) . ?
N8 C22A 1.293(17) . ?
N8 C24A 1.462(17) . ?
N8 C24B 1.466(17) . ?
N8 C23B 1.468(17) . ?
N8 C23A 1.477(17) . ?
C14A C14B 0.60(2) . ?
C22A C22B 1.21(5) . ?
C22A C23B 1.55(5) . ?
C22B C24A 1.57(5) . ?
C23A C23B 1.35(6) . ?
C23A C24B 1.43(6) . ?
C24A C24B 1.34(6) . ?

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
I4 Pb1 I5 88.50(7) . . ?
I4 Pb1 I3 95.28(7) . . ?
I5 Pb1 I3 98.08(8) . . ?
I4 Pb1 I2 94.89(7) . . ?
I5 Pb1 I2 174.60(7) . . ?
I3 Pb1 I2 85.82(7) . . ?
I4 Pb1 I1 175.83(7) . . ?
I5 Pb1 I1 87.63(7) . . ?
I3 Pb1 I1 86.79(7) . . ?
I2 Pb1 I1 88.87(7) . . ?
I4 Pb1 I1 86.56(7) . 3_565 ?
I5 Pb1 I1 83.72(7) . 3_565 ?
I3 Pb1 I1 177.45(7) . 3_565 ?
I2 Pb1 I1 92.28(7) . 3_565 ?
I1 Pb1 I1 91.49(6) . 3_565 ?
I8 Pb2 I5 93.38(7) . 3_565 ?
I8 Pb2 I7 88.88(7) . . ?
I5 Pb2 I7 177.57(8) 3_565 . ?
I8 Pb2 I4 94.68(7) . 3_565 ?
I5 Pb2 I4 86.29(7) 3_565 3_565 ?
I7 Pb2 I4 92.62(7) . 3_565 ?
I8 Pb2 I6 84.32(6) . . ?
I5 Pb2 I6 93.44(7) 3_565 . ?
I7 Pb2 I6 87.69(7) . . ?
I4 Pb2 I6 178.94(7) 3_565 . ?
I8 Pb2 I1 177.42(7) . . ?
I5 Pb2 I1 84.38(6) 3_565 . ?
I7 Pb2 I1 93.38(7) . . ?
I4 Pb2 I1 86.48(6) 3_565 . ?
I6 Pb2 I1 94.51(6) . . ?
I10 Pb3 I2 98.56(7) . . ?
I10 Pb3 I3 97.30(7) . . ?
I2 Pb3 I3 85.84(7) . . ?
I10 Pb3 I9 86.23(7) . . ?
I2 Pb3 I9 174.87(8) . . ?
I3 Pb3 I9 95.39(7) . . ?
I10 Pb3 I6 87.27(7) . . ?
I2 Pb3 I6 95.17(7) . . ?
I3 Pb3 I6 175.13(7) . . ?
I9 Pb3 I6 83.19(7) . . ?
I10 Pb3 I1 173.65(7) . . ?
I2 Pb3 I1 87.68(6) . . ?
I3 Pb3 I1 84.22(7) . . ?
I9 Pb3 I1 87.49(7) . . ?
I6 Pb3 I1 91.06(6) . . ?
I12 Pb4 I9 97.12(7) . . ?
I12 Pb4 I11 96.02(8) . . ?
I9 Pb4 I11 93.98(7) . . ?
I12 Pb4 I10 88.84(8) . . ?
I9 Pb4 I10 83.95(7) . . ?
I11 Pb4 I10 174.92(7) . . ?
I12 Pb4 I11 92.20(7) . 3_566 ?
I9 Pb4 I11 170.51(7) . 3_566 ?
I11 Pb4 I11 83.21(7) . 3_566 ?
I10 Pb4 I11 98.09(7) . 3_566 ?
I12 Pb4 I6 171.45(8) . . ?
I9 Pb4 I6 83.25(7) . . ?
I11 Pb4 I6 92.47(7) . . ?
I10 Pb4 I6 82.69(6) . . ?
I11 Pb4 I6 87.80(7) 3_566 . ?
I13 Pb5 I7 94.73(10) . . ?
I13 Pb5 I8 92.04(8) . . ?
I7 Pb5 I8 88.75(7) . . ?
I13 Pb5 I12 88.96(10) . 3_566 ?
I7 Pb5 I12 175.73(8) . 3_566 ?
I8 Pb5 I12 93.26(7) . 3_566 ?
I13 Pb5 I11 108.26(9) . . ?
I7 Pb5 I11 89.47(7) . . ?
I8 Pb5 I11 159.70(7) . . ?
I12 Pb5 I11 87.34(7) 3_566 . ?
I13 Pb5 I6 167.15(8) . . ?
I7 Pb5 I6 80.70(7) . . ?
I8 Pb5 I6 75.94(6) . . ?
I12 Pb5 I6 96.13(7) 3_566 . ?
I11 Pb5 I6 83.82(6) . . ?
Pb2 I1 Pb1 130.07(7) . . ?
Pb2 I1 Pb1 72.95(5) . 3_565 ?
Pb1 I1 Pb1 88.52(6) . 3_565 ?
Pb2 I1 Pb3 85.64(6) . . ?
Pb1 I1 Pb3 71.97(5) . . ?
Pb1 I1 Pb3 130.59(7) 3_565 . ?
Pb3 I2 Pb1 76.47(6) . . ?
Pb1 I3 Pb3 77.63(6) . . ?
Pb1 I4 Pb2 77.62(6) . 3_565 ?
Pb1 I5 Pb2 77.52(6) . 3_565 ?
Pb2 I6 Pb3 88.65(6) . . ?
Pb2 I6 Pb4 130.72(8) . . ?
Pb3 I6 Pb4 75.25(5) . . ?
Pb2 I6 Pb5 71.27(5) . . ?
Pb3 I6 Pb5 134.79(7) . . ?
Pb4 I6 Pb5 87.69(6) . . ?
Pb5 I7 Pb2 80.64(7) . . ?
Pb2 I8 Pb5 81.33(6) . . ?
Pb4 I9 Pb3 80.04(7) . . ?
Pb3 I10 Pb4 79.29(6) . . ?
Pb4 I11 Pb4 96.79(7) . 3_566 ?
Pb4 I11 Pb5 96.02(7) . . ?
Pb4 I11 Pb5 86.96(7) 3_566 . ?
Pb4 I12 Pb5 93.49(7) . 3_566 ?
O6 Gd1 O1 143.4(10) . . ?
O6 Gd1 O2 116.9(12) . . ?
O1 Gd1 O2 84.6(9) . . ?
O6 Gd1 O7 73.7(11) . . ?
O1 Gd1 O7 71.4(10) . . ?
O2 Gd1 O7 139.9(9) . . ?
O6 Gd1 O5 82.0(11) . . ?
O1 Gd1 O5 98.2(8) . . ?
O2 Gd1 O5 143.3(9) . . ?
O7 Gd1 O5 73.5(9) . . ?
O6 Gd1 O8 76.1(10) . . ?
O1 Gd1 O8 84.9(8) . . ?
O2 Gd1 O8 70.7(10) . . ?
O7 Gd1 O8 75.5(10) . . ?
O5 Gd1 O8 146.0(9) . . ?
O6 Gd1 O4 71.1(10) . . ?
O1 Gd1 O4 145.5(9) . . ?
O2 Gd1 O4 74.3(8) . . ?
O7 Gd1 O4 140.3(9) . . ?
O5 Gd1 O4 84.0(8) . . ?
O8 Gd1 O4 112.3(9) . . ?
O6 Gd1 O3 138.0(9) . . ?
O1 Gd1 O3 73.6(8) . . ?
O2 Gd1 O3 75.4(10) . . ?
O7 Gd1 O3 124.4(9) . . ?
O5 Gd1 O3 70.5(8) . . ?
O8 Gd1 O3 141.2(9) . . ?
O4 Gd1 O3 74.9(9) . . ?
C1 O1 Gd1 145(3) . . ?
C4 O2 Gd1 145(2) . . ?
C7 O3 Gd1 134(2) . . ?
C10 O4 Gd1 140(3) . . ?
C13 O5 Gd1 138(2) . . ?
C16 O6 Gd1 133(3) . . ?
C19 O7 Gd1 133(2) . . ?
C22B O8 C22A 59(3) . . ?
C22B O8 Gd1 155(2) . . ?
C22A O8 Gd1 142(2) . . ?
C1 N1 C2 119(3) . . ?
C1 N1 C3 124(3) . . ?
C2 N1 C3 116.0(18) . . ?
C4 N2 C5 117(2) . . ?
C4 N2 C6 125(2) . . ?
C5 N2 C6 117.7(17) . . ?
C7 N3 C9 124(3) . . ?
C7 N3 C8 119(3) . . ?
C9 N3 C8 117(3) . . ?
C10 N4 C11 116(3) . . ?
C10 N4 C12 126(3) . . ?
C11 N4 C12 119(3) . . ?
C13 N5 C15 121(2) . . ?
C13 N5 C14B 121(3) . . ?
C15 N5 C14B 115(2) . . ?
C13 N5 C14A 124(3) . . ?
C15 N5 C14A 114.7(19) . . ?
C14B N5 C14A 23.7(8) . . ?
C16 N6 C18 136(4) . . ?
C16 N6 C17 109(4) . . ?
C18 N6 C17 115(2) . . ?
C19 N7 C20 124(4) . . ?
C19 N7 C21 124(4) . . ?
C20 N7 C21 112(3) . . ?
C22B N8 C22A 56(2) . . ?
C22B N8 C24A 70(3) . . ?
C22A N8 C24A 123.6(19) . . ?
C22B N8 C24B 123.8(18) . . ?
C22A N8 C24B 171(5) . . ?
C24A N8 C24B 54(3) . . ?
C22B N8 C23B 123.5(17) . . ?
C22A N8 C23B 68(2) . . ?
C24A N8 C23B 165(3) . . ?
C24B N8 C23B 112.7(15) . . ?
C22B N8 C23A 178(3) . . ?
C22A N8 C23A 122.0(18) . . ?
C24A N8 C23A 112.5(16) . . ?
C24B N8 C23A 58(2) . . ?
C23B N8 C23A 54(2) . . ?
O1 C1 N1 128(3) . . ?
O2 C4 N2 128(3) . . ?
O3 C7 N3 128(3) . . ?
N4 C10 O4 125(4) . . ?
O5 C13 N5 124(3) . . ?
C14B C14A N5 78(3) . . ?
C14A C14B N5 79(3) . . ?
O6 C16 N6 130(4) . . ?
O7 C19 N7 127(4) . . ?
C22B C22A O8 60.7(17) . . ?
C22B C22A N8 61.7(15) . . ?
O8 C22A N8 122(3) . . ?
C22B C22A C23B 123(2) . . ?
O8 C22A C23B 176(3) . . ?
N8 C22A C23B 61.5(16) . . ?
C22A C22B O8 60.8(17) . . ?
C22A C22B N8 62.2(15) . . ?
O8 C22B N8 123(3) . . ?
C22A C22B C24A 121(3) . . ?
O8 C22B C24A 160(7) . . ?
N8 C22B C24A 60.4(17) . . ?
C23B C23A C24B 122.7(18) . . ?
C23B C23A N8 62.4(15) . . ?
C24B C23A N8 60.5(15) . . ?
C23A C23B N8 63.1(16) . . ?
C23A C23B C22A 113.6(18) . . ?
N8 C23B C22A 50.7(12) . . ?
C24B C24A N8 62.9(16) . . ?
C24B C24A C22B 112.8(19) . . ?
N8 C24A C22B 50.0(13) . . ?
C24A C24B C23A 123.6(19) . . ?
C24A C24B N8 62.6(15) . . ?
C23A C24B N8 61.3(15) . . ?

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
Gd1 O1 C1 N1 103(6) . . . . ?
C2 N1 C1 O1 8(8) . . . . ?
C3 N1 C1 O1 174(4) . . . . ?
Gd1 O2 C4 N2 -141(3) . . . . ?
C5 N2 C4 O2 0(5) . . . . ?
C6 N2 C4 O2 176(3) . . . . ?
Gd1 O3 C7 N3 170(3) . . . . ?
C9 N3 C7 O3 -175(5) . . . . ?
C8 N3 C7 O3 4(8) . . . . ?
C11 N4 C10 O4 1(5) . . . . ?
C12 N4 C10 O4 -178(4) . . . . ?
Gd1 O4 C10 N4 -136(3) . . . . ?
Gd1 O5 C13 N5 138(3) . . . . ?
C15 N5 C13 O5 6(6) . . . . ?
C14B N5 C13 O5 165(4) . . . . ?
C14A N5 C13 O5 -167(4) . . . . ?
C13 N5 C14A C14B -92(8) . . . . ?
C15 N5 C14A C14B 96(6) . . . . ?
C13 N5 C14B C14A 104(8) . . . . ?
C15 N5 C14B C14A -95(6) . . . . ?
Gd1 O6 C16 N6 -130(5) . . . . ?
C18 N6 C16 O6 -171(5) . . . . ?
C17 N6 C16 O6 2(8) . . . . ?
Gd1 O7 C19 N7 -173(4) . . . . ?
C20 N7 C19 O7 -176(5) . . . . ?
C21 N7 C19 O7 0(9) . . . . ?
Gd1 O8 C22A C22B -162(6) . . . . ?
C22B O8 C22A N8 -7(6) . . . . ?
Gd1 O8 C22A N8 -169(3) . . . . ?
C24A N8 C22A C22B -18(7) . . . . ?
C23B N8 C22A C22B 174(7) . . . . ?
C23A N8 C22A C22B 180(6) . . . . ?
C22B N8 C22A O8 7(6) . . . . ?
C24A N8 C22A O8 -11(10) . . . . ?
C23B N8 C22A O8 -179(9) . . . . ?
C23A N8 C22A O8 -174(6) . . . . ?
C22B N8 C22A C23B -174(7) . . . . ?
C24A N8 C22A C23B 168(6) . . . . ?
C23A N8 C22A C23B 6(6) . . . . ?
N8 C22A C22B O8 173(6) . . . . ?
C23B C22A C22B O8 180(9) . . . . ?
O8 C22A C22B N8 -173(6) . . . . ?
C23B C22A C22B N8 6(7) . . . . ?
O8 C22A C22B C24A -158(8) . . . . ?
N8 C22A C22B C24A 16(6) . . . . ?
C23B C22A C22B C24A 22(12) . . . . ?
Gd1 O8 C22B C22A 153(9) . . . . ?
C22A O8 C22B N8 7(6) . . . . ?
Gd1 O8 C22B N8 160(4) . . . . ?
C22A O8 C22B C24A 100(10) . . . . ?
Gd1 O8 C22B C24A -107(12) . . . . ?
C24A N8 C22B C22A 164(7) . . . . ?
C24B N8 C22B C22A 169(6) . . . . ?
C23B N8 C22B C22A -7(8) . . . . ?
C22A N8 C22B O8 -7(6) . . . . ?
C24A N8 C22B O8 157(9) . . . . ?
C24B N8 C22B O8 162(6) . . . . ?
C23B N8 C22B O8 -14(11) . . . . ?
C22A N8 C22B C24A -164(7) . . . . ?
C24B N8 C22B C24A 5(7) . . . . ?
C23B N8 C22B C24A -171(6) . . . . ?
C22A N8 C23A C23B -7(7) . . . . ?
C24A N8 C23A C23B -171(6) . . . . ?
C24B N8 C23A C23B -176(7) . . . . ?
C22A N8 C23A C24B 170(6) . . . . ?
C24A N8 C23A C24B 5(6) . . . . ?
C23B N8 C23A C24B 176(7) . . . . ?
C24B C23A C23B N8 -4(7) . . . . ?
C24B C23A C23B C22A 1(12) . . . . ?
N8 C23A C23B C22A 5(6) . . . . ?
C22B N8 C23B C23A -180(7) . . . . ?
C22A N8 C23B C23A 174(7) . . . . ?
C24A N8 C23B C23A 33(18) . . . . ?
C24B N8 C23B C23A 4(7) . . . . ?
C22B N8 C23B C22A 6(7) . . . . ?
C24A N8 C23B C22A -141(17) . . . . ?
C24B N8 C23B C22A -170(6) . . . . ?
C23A N8 C23B C22A -174(7) . . . . ?
C22B C22A C23B C23A -12(12) . . . . ?
N8 C22A C23B C23A -6(6) . . . . ?
C22B C22A C23B N8 -7(7) . . . . ?
C22B N8 C24A C24B 175(7) . . . . ?
C22A N8 C24A C24B -169(6) . . . . ?
C23B N8 C24A C24B -34(19) . . . . ?
C23A N8 C24A C24B -5(6) . . . . ?
C22A N8 C24A C22B 16(7) . . . . ?
C24B N8 C24A C22B -175(7) . . . . ?
C23B N8 C24A C22B 151(17) . . . . ?
C23A N8 C24A C22B 180(6) . . . . ?
C22A C22B C24A C24B -21(11) . . . . ?
O8 C22B C24A C24B -110(9) . . . . ?
N8 C22B C24A C24B -5(6) . . . . ?
C22A C22B C24A N8 -16(6) . . . . ?
O8 C22B C24A N8 -105(9) . . . . ?
N8 C24A C24B C23A 6(7) . . . . ?
C22B C24A C24B C23A 10(12) . . . . ?
C22B C24A C24B N8 4(5) . . . . ?
C23B C23A C24B C24A -2(13) . . . . ?
N8 C23A C24B C24A -6(7) . . . . ?
C23B C23A C24B N8 4(8) . . . . ?
C22B N8 C24B C24A -6(8) . . . . ?
C23B N8 C24B C24A 171(6) . . . . ?
C23A N8 C24B C24A 174(7) . . . . ?
C22B N8 C24B C23A 180(6) . . . . ?
C24A N8 C24B C23A -174(7) . . . . ?
C23B N8 C24B C23A -3(6) . . . . ?

_refine_diff_density_max         1.685
_refine_diff_density_min         -2.774
_refine_diff_density_rms         0.366

####################################################################### 
# 
# 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_m14_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2031424'
loop_
_audit_author_name
_audit_author_address
'Bing Wu'
;Soochow University 
China
;
_audit_update_record             
;
2020-09-11 deposited with the CCDC.	2020-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H56 I13 N8 O8 Pb5 Sm'
_chemical_formula_sum            'C24 H56 I13 N8 O8 Pb5 Sm'
_chemical_formula_weight         3420.76

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'
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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   18.833(4)
_cell_length_b                   20.148(4)
_cell_length_c                   20.148(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.01(3)
_cell_angle_gamma                90
_cell_volume                     7183(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15154
_cell_measurement_theta_min      3.0293
_cell_measurement_theta_max      25.35

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.163
_exptl_crystal_F_000             5924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    18.104
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0326
_exptl_absorpt_correction_T_max  0.0740
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_reflns_number            31821
_diffrn_reflns_av_unetI/netI     0.1467
_diffrn_reflns_av_R_equivalents  0.1185
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.029
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             13055
_reflns_number_gt                8745
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0596P)²+88.7103P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13055
_refine_ls_number_parameters     432
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.1661
_refine_ls_R_factor_gt           0.1154
_refine_ls_wR_factor_ref         0.2546
_refine_ls_wR_factor_gt          0.2272
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_restrained_S_all      1.183
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb -0.00526(7) 0.38379(6) 0.00857(6) 0.0480(3) Uani 1 1 d . . . . .
Pb2 Pb 0.00021(7) 0.39788(6) 0.20857(7) 0.0501(3) Uani 1 1 d . . . . .
Pb3 Pb 0.01358(7) 0.62495(6) 0.19182(6) 0.0467(3) Uani 1 1 d . . . . .
Pb4 Pb 0.03864(7) 0.66649(6) 0.39849(7) 0.0514(3) Uani 1 1 d . . . . .
Pb5 Pb 0.02807(7) 0.42214(6) 0.41775(7) 0.0519(4) Uani 1 1 d . . . . .
I1 I -0.14566(12) 0.39572(13) 0.06763(13) 0.0649(7) Uani 1 1 d . . . . .
I2 I 0.08323(11) 0.50395(10) 0.12134(11) 0.0478(5) Uani 1 1 d . . . . .
I3 I 0.06531(14) 0.28354(12) 0.13461(14) 0.0685(7) Uani 1 1 d . . . . .
I4 I -0.08170(13) 0.27461(11) -0.10381(12) 0.0598(6) Uani 1 1 d . . . . .
I5 I 0.13066(13) 0.38718(12) -0.05055(14) 0.0650(7) Uani 1 1 d . . . . .
I6 I -0.05740(11) 0.52550(10) 0.28126(12) 0.0493(5) Uani 1 1 d . . . . .
I7 I -0.05968(13) 0.30663(11) 0.30176(14) 0.0645(7) Uani 1 1 d . . . . .
I8 I 0.15135(13) 0.41253(12) 0.34512(13) 0.0649(7) Uani 1 1 d . . . . .
I9 I 0.16221(13) 0.63474(14) 0.32988(14) 0.0737(7) Uani 1 1 d . . . . .
I10 I -0.05957(11) 0.73655(10) 0.25450(11) 0.0492(5) Uani 1 1 d . . . . .
I11 I 0.11133(13) 0.54424(12) 0.51983(13) 0.0663(7) Uani 1 1 d . . . . .
I12 I 0.1076(2) 0.79318(15) 0.46089(16) 0.1038(11) Uani 1 1 d . . . . .
I13 I 0.09190(14) 0.31207(13) 0.52858(14) 0.0732(8) Uani 1 1 d . . . . .
Sm1 Sm 0.97625(8) 0.00846(7) 0.24028(8) 0.0402(4) Uani 1 1 d D . . . .
O1 O 0.9193(15) 0.0604(11) 0.1317(10) 0.081(5) Uani 1 1 d D . . . .
O2 O 0.8973(12) 0.0967(10) 0.2532(12) 0.067(5) Uani 1 1 d D . . . .
O3 O 0.8930(11) -0.0391(10) 0.2918(14) 0.081(8) Uani 1 1 d D . . . .
O4 O 1.0307(14) 0.0411(10) 0.3646(8) 0.079(9) Uani 1 1 d D . . . .
O5 O 1.0671(10) 0.0955(8) 0.2549(12) 0.057(6) Uani 1 1 d D . . . .
O6 O 1.0576(12) -0.0774(9) 0.2942(11) 0.072(7) Uani 1 1 d D . . . .
O7 O 1.0516(15) -0.0195(12) 0.1686(14) 0.090(9) Uani 1 1 d D . . . .
O8 O 0.9046(16) -0.0759(12) 0.1639(14) 0.110(7) Uani 1 1 d D . . . .
N1 N 0.8427(17) 0.1418(13) 0.0771(16) 0.081(5) Uani 1 1 d D . . . .
N2 N 0.8056(15) 0.1352(14) 0.2863(14) 0.067(5) Uani 1 1 d D . . . .
N3 N 0.8113(12) -0.1121(11) 0.3048(16) 0.067(6) Uani 1 1 d D . . . .
N4 N 1.101(2) 0.0306(18) 0.4785(13) 0.121(11) Uani 1 1 d D . . . .
N5 N 1.1539(14) 0.1617(15) 0.3178(19) 0.097(7) Uani 1 1 d D . . . .
N6 N 1.1687(15) -0.1233(13) 0.302(2) 0.106(10) Uani 1 1 d D . . . .
N7 N 1.113(2) -0.0096(17) 0.090(2) 0.100(7) Uani 1 1 d . . . . .
N8 N 0.8570(17) -0.1506(17) 0.0830(16) 0.110(7) Uani 1 1 d D . . . .
C1 C 0.905(2) 0.1196(13) 0.1176(19) 0.081(5) Uani 1 1 d D . . . .
H1 H 0.9438 0.1505 0.1386 0.098 Uiso 1 1 calc R U . . .
C2 C 0.815(2) 0.2038(14) 0.0413(19) 0.081(5) Uani 1 1 d D . . . .
H2A H 0.8040 0.2342 0.0737 0.122 Uiso 1 1 calc R U . . .
H2B H 0.7699 0.1957 0.0011 0.122 Uiso 1 1 calc R U . . .
H2C H 0.8538 0.2231 0.0252 0.122 Uiso 1 1 calc R U . . .
C3 C 0.783(2) 0.092(2) 0.054(2) 0.113(18) Uani 1 1 d D . . . .
H3A H 0.7829 0.0718 0.0107 0.170 Uiso 1 1 calc R U . . .
H3B H 0.7343 0.1134 0.0464 0.170 Uiso 1 1 calc R U . . .
H3C H 0.7911 0.0584 0.0905 0.170 Uiso 1 1 calc R U . . .
C4 C 0.8725(16) 0.1152(17) 0.3003(13) 0.063(10) Uani 1 1 d D . . . .
H4 H 0.9048 0.1142 0.3476 0.075 Uiso 1 1 calc R U . . .
C5 C 0.750(2) 0.129(2) 0.216(2) 0.14(3) Uani 1 1 d D . . . .
H5A H 0.7397 0.1724 0.1938 0.204 Uiso 1 1 calc R U . . .
H5B H 0.7034 0.1108 0.2193 0.204 Uiso 1 1 calc R U . . .
H5C H 0.7688 0.0997 0.1878 0.204 Uiso 1 1 calc R U . . .
C6 C 0.774(3) 0.164(3) 0.336(2) 0.14(2) Uani 1 1 d D . . . .
H6A H 0.8146 0.1824 0.3763 0.208 Uiso 1 1 calc R U . . .
H6B H 0.7473 0.1306 0.3527 0.208 Uiso 1 1 calc R U . . .
H6C H 0.7393 0.1997 0.3134 0.208 Uiso 1 1 calc R U . . .
C7 C 0.8761(16) -0.0945(12) 0.307(2) 0.067(6) Uani 1 1 d D . . . .
H7 H 0.9149 -0.1264 0.3214 0.080 Uiso 1 1 calc R U . . .
C8 C 0.7550(12) -0.0630(14) 0.271(3) 0.113(18) Uani 1 1 d D . . . .
H8A H 0.7596 -0.0260 0.3033 0.169 Uiso 1 1 calc R U . . .
H8B H 0.7051 -0.0825 0.2594 0.169 Uiso 1 1 calc R U . . .
H8C H 0.7624 -0.0473 0.2286 0.169 Uiso 1 1 calc R U . . .
C9 C 0.7865(18) -0.1770(11) 0.318(2) 0.067(6) Uani 1 1 d D . . . .
H9A H 0.8242 -0.2098 0.3178 0.100 Uiso 1 1 calc R U . . .
H9B H 0.7390 -0.1877 0.2811 0.100 Uiso 1 1 calc R U . . .
H9C H 0.7796 -0.1773 0.3634 0.100 Uiso 1 1 calc R U . . .
C10 C 1.0641(18) 0.0088(15) 0.4179(12) 0.063(10) Uani 1 1 d D . . . .
H10 H 1.0618 -0.0376 0.4129 0.075 Uiso 1 1 calc R U . . .
C11 C 1.092(3) 0.1001(19) 0.494(2) 0.121(11) Uani 1 1 d D . . . .
H11A H 1.0819 0.1263 0.4515 0.181 Uiso 1 1 calc R U . . .
H11B H 1.1373 0.1159 0.5300 0.181 Uiso 1 1 calc R U . . .
H11C H 1.0494 0.1043 0.5110 0.181 Uiso 1 1 calc R U . . .
C12 C 1.148(3) -0.008(2) 0.5391(17) 0.121(11) Uani 1 1 d D . . . .
H12A H 1.1157 -0.0274 0.5630 0.181 Uiso 1 1 calc R U . . .
H12B H 1.1849 0.0206 0.5715 0.181 Uiso 1 1 calc R U . . .
H12C H 1.1729 -0.0433 0.5230 0.181 Uiso 1 1 calc R U . . .
C13 C 1.0853(17) 0.1469(16) 0.291(2) 0.097(7) Uani 1 1 d D . . . .
H13 H 1.0481 0.1740 0.2990 0.116 Uiso 1 1 calc R U . . .
C14 C 1.178(2) 0.2178(16) 0.366(2) 0.097(7) Uani 1 1 d D . . . .
H14A H 1.1400 0.2274 0.3867 0.145 Uiso 1 1 calc R U . . .
H14B H 1.1851 0.2563 0.3397 0.145 Uiso 1 1 calc R U . . .
H14C H 1.2254 0.2071 0.4026 0.145 Uiso 1 1 calc R U . . .
C15 C 1.2149(19) 0.1257(17) 0.304(2) 0.097(7) Uani 1 1 d D . . . .
H15A H 1.2324 0.0900 0.3382 0.145 Uiso 1 1 calc R U . . .
H15B H 1.2564 0.1559 0.3085 0.145 Uiso 1 1 calc R U . . .
H15C H 1.1965 0.1074 0.2568 0.145 Uiso 1 1 calc R U . . .
C16 C 1.0963(13) -0.1214(17) 0.283(3) 0.11(2) Uani 1 1 d D . . . .
H16 H 1.0702 -0.1580 0.2563 0.132 Uiso 1 1 calc R U . . .
C17 C 1.2170(17) -0.0673(14) 0.338(3) 0.106(10) Uani 1 1 d D . . . .
H17A H 1.2052 -0.0286 0.3079 0.159 Uiso 1 1 calc R U . . .
H17B H 1.2696 -0.0791 0.3492 0.159 Uiso 1 1 calc R U . . .
H17C H 1.2077 -0.0573 0.3819 0.159 Uiso 1 1 calc R U . . .
C18A C 1.211(2) -0.175(2) 0.280(3) 0.106(10) Uani 0.5 1 d D . P . .
C18B C 1.213(2) -0.1856(16) 0.309(3) 0.106(10) Uani 0.5 1 d D . P . .
C19 C 1.082(3) 0.013(2) 0.132(3) 0.100(7) Uani 1 1 d . . . . .
H19 H 1.0825 0.0598 0.1374 0.120 Uiso 1 1 calc R U . . .
C20 C 1.156(3) 0.0306(19) 0.053(2) 0.100(7) Uani 1 1 d . . . . .
H20A H 1.1339 0.0746 0.0430 0.150 Uiso 1 1 calc R U . . .
H20B H 1.1533 0.0090 0.0094 0.150 Uiso 1 1 calc R U . . .
H20C H 1.2084 0.0344 0.0835 0.150 Uiso 1 1 calc R U . . .
C21 C 1.111(3) -0.0807(18) 0.072(2) 0.100(7) Uani 1 1 d . . . . .
H21A H 1.1612 -0.0996 0.0932 0.150 Uiso 1 1 calc R U . . .
H21B H 1.0945 -0.0860 0.0212 0.150 Uiso 1 1 calc R U . . .
H21C H 1.0762 -0.1034 0.0904 0.150 Uiso 1 1 calc R U . . .
C22 C 0.9111(19) -0.1152(18) 0.1193(19) 0.110(7) Uani 1 1 d D . . . .
H22 H 0.9579 -0.1186 0.1123 0.132 Uiso 1 1 calc R U . . .
C23A C 0.850(4) -0.186(3) 0.017(2) 0.110(7) Uani 0.5 1 d D . P . .
C23B C 0.859(4) -0.207(2) 0.038(3) 0.110(7) Uani 0.5 1 d D . P . .
C24 C 0.7807(17) -0.153(2) 0.086(2) 0.110(7) Uani 1 1 d D . . . .
H24A H 0.7823 -0.1422 0.1334 0.165 Uiso 1 1 calc R U . . .
H24B H 0.7604 -0.1977 0.0742 0.165 Uiso 1 1 calc R U . . .
H24C H 0.7487 -0.1218 0.0527 0.165 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 I4 3.132(3) . ?
Pb1 I3 3.160(3) . ?
Pb1 I5 3.172(3) . ?
Pb1 I1 3.259(3) . ?
Pb1 I2 3.348(2) . ?
Pb1 I2 3.390(2) 3_565 ?
Pb2 I7 3.103(3) . ?
Pb2 I1 3.205(3) . ?
Pb2 I3 3.206(3) . ?
Pb2 I8 3.225(3) . ?
Pb2 I6 3.320(3) . ?
Pb2 I2 3.461(3) . ?
Pb3 I10 3.121(2) . ?
Pb3 I5 3.201(3) 3_565 ?
Pb3 I9 3.207(3) . ?
Pb3 I4 3.231(3) 3_565 ?
Pb3 I6 3.271(2) . ?
Pb3 I2 3.310(2) . ?
Pb4 I12 2.943(3) . ?
Pb4 I9 3.152(3) . ?
Pb4 I10 3.187(3) . ?
Pb4 I13 3.296(3) 3_566 ?
Pb4 I11 3.410(3) . ?
Pb4 I6 3.741(3) . ?
Pb5 I13 3.084(3) . ?
Pb5 I8 3.146(3) . ?
Pb5 I11 3.245(3) . ?
Pb5 I7 3.311(3) . ?
Pb5 I11 3.346(3) 3_566 ?
Pb5 I6 3.385(2) . ?
I2 Pb1 3.390(2) 3_565 ?
I4 Pb3 3.231(3) 3_565 ?
I5 Pb3 3.201(3) 3_565 ?
I11 Pb5 3.346(3) 3_566 ?
I13 Pb4 3.296(3) 3_566 ?
Sm1 O6 2.32(2) . ?
Sm1 O1 2.33(2) . ?
Sm1 O3 2.36(2) . ?
Sm1 O8 2.38(2) . ?
Sm1 O2 2.39(2) . ?
Sm1 O5 2.40(2) . ?
Sm1 O7 2.41(2) . ?
Sm1 O4 2.45(2) . ?
O1 C1 1.235(18) . ?
O2 C4 1.249(18) . ?
O3 C7 1.228(17) . ?
O4 C10 1.229(17) . ?
O5 C13 1.249(18) . ?
O6 C16 1.221(17) . ?
O7 C19 1.26(5) . ?
O8 C22 1.236(19) . ?
N1 C1 1.263(18) . ?
N1 C2 1.446(18) . ?
N1 C3 1.459(19) . ?
N2 C4 1.260(18) . ?
N2 C5 1.452(18) . ?
N2 C6 1.459(19) . ?
N3 C7 1.257(18) . ?
N3 C8 1.438(17) . ?
N3 C9 1.443(17) . ?
N4 C10 1.260(18) . ?
N4 C11 1.459(19) . ?
N4 C12 1.461(19) . ?
N5 C13 1.253(18) . ?
N5 C14 1.455(18) . ?
N5 C15 1.462(18) . ?
N6 C16 1.28(3) . ?
N6 C18A 1.471(18) . ?
N6 C17 1.474(18) . ?
N6 C18B 1.49(3) . ?
N7 C19 1.28(5) . ?
N7 C21 1.47(5) . ?
N7 C20 1.50(5) . ?
N8 C22 1.254(13) . ?
N8 C24 1.461(13) . ?
N8 C23B 1.467(19) . ?
N8 C23A 1.473(19) . ?
C1 H1 0.9400 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4 0.9400 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7 0.9400 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10 0.9400 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 H13 0.9400 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16 0.9400 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18A C18B 0.60(2) . ?
C19 H19 0.9400 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22 0.9400 . ?
C23A C23B 0.60(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?

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
I4 Pb1 I3 95.44(8) . . ?
I4 Pb1 I5 88.51(7) . . ?
I3 Pb1 I5 98.28(8) . . ?
I4 Pb1 I1 94.94(7) . . ?
I3 Pb1 I1 85.66(7) . . ?
I5 Pb1 I1 174.51(8) . . ?
I4 Pb1 I2 175.95(7) . . ?
I3 Pb1 I2 86.68(7) . . ?
I5 Pb1 I2 87.77(7) . . ?
I1 Pb1 I2 88.65(7) . . ?
I4 Pb1 I2 86.56(7) . 3_565 ?
I3 Pb1 I2 177.31(7) . 3_565 ?
I5 Pb1 I2 83.55(7) . 3_565 ?
I1 Pb1 I2 92.38(7) . 3_565 ?
I2 Pb1 I2 91.43(6) . 3_565 ?
I7 Pb2 I1 98.58(7) . . ?
I7 Pb2 I3 97.56(8) . . ?
I1 Pb2 I3 85.79(7) . . ?
I7 Pb2 I8 86.30(7) . . ?
I1 Pb2 I8 174.76(8) . . ?
I3 Pb2 I8 95.51(7) . . ?
I7 Pb2 I6 87.17(7) . . ?
I1 Pb2 I6 95.22(7) . . ?
I3 Pb2 I6 174.98(8) . . ?
I8 Pb2 I6 83.06(6) . . ?
I7 Pb2 I2 173.72(7) . . ?
I1 Pb2 I2 87.58(6) . . ?
I3 Pb2 I2 84.06(7) . . ?
I8 Pb2 I2 87.51(7) . . ?
I6 Pb2 I2 91.06(6) . . ?
I10 Pb3 I5 93.27(7) . 3_565 ?
I10 Pb3 I9 88.85(7) . . ?
I5 Pb3 I9 177.67(8) 3_565 . ?
I10 Pb3 I4 94.82(7) . 3_565 ?
I5 Pb3 I4 86.30(7) 3_565 3_565 ?
I9 Pb3 I4 92.57(7) . 3_565 ?
I10 Pb3 I6 84.16(6) . . ?
I5 Pb3 I6 93.48(7) 3_565 . ?
I9 Pb3 I6 87.70(7) . . ?
I4 Pb3 I6 178.94(7) 3_565 . ?
I10 Pb3 I2 177.35(7) . . ?
I5 Pb3 I2 84.41(6) 3_565 . ?
I9 Pb3 I2 93.49(7) . . ?
I4 Pb3 I2 86.32(7) 3_565 . ?
I6 Pb3 I2 94.69(6) . . ?
I12 Pb4 I9 94.55(10) . . ?
I12 Pb4 I10 92.20(8) . . ?
I9 Pb4 I10 88.64(7) . . ?
I12 Pb4 I13 89.04(10) . 3_566 ?
I9 Pb4 I13 175.83(8) . 3_566 ?
I10 Pb4 I13 93.36(7) . 3_566 ?
I12 Pb4 I11 108.06(8) . . ?
I9 Pb4 I11 89.56(7) . . ?
I10 Pb4 I11 159.73(7) . . ?
I13 Pb4 I11 87.29(7) 3_566 . ?
I12 Pb4 I6 167.26(8) . . ?
I9 Pb4 I6 80.74(7) . . ?
I10 Pb4 I6 75.94(6) . . ?
I13 Pb4 I6 96.19(7) 3_566 . ?
I11 Pb4 I6 83.85(6) . . ?
I13 Pb5 I8 97.22(7) . . ?
I13 Pb5 I11 95.86(8) . . ?
I8 Pb5 I11 93.90(7) . . ?
I13 Pb5 I7 88.99(8) . . ?
I8 Pb5 I7 84.15(7) . . ?
I11 Pb5 I7 174.97(7) . . ?
I13 Pb5 I11 92.00(7) . 3_566 ?
I8 Pb5 I11 170.55(7) . 3_566 ?
I11 Pb5 I11 83.07(7) . 3_566 ?
I7 Pb5 I11 98.12(7) . 3_566 ?
I13 Pb5 I6 171.74(8) . . ?
I8 Pb5 I6 83.19(7) . . ?
I11 Pb5 I6 92.34(7) . . ?
I7 Pb5 I6 82.84(6) . . ?
I11 Pb5 I6 87.98(6) 3_566 . ?
Pb2 I1 Pb1 76.58(6) . . ?
Pb3 I2 Pb1 130.20(7) . . ?
Pb3 I2 Pb1 73.10(5) . 3_565 ?
Pb1 I2 Pb1 88.57(6) . 3_565 ?
Pb3 I2 Pb2 85.57(6) . . ?
Pb1 I2 Pb2 72.05(5) . . ?
Pb1 I2 Pb2 130.72(7) 3_565 . ?
Pb1 I3 Pb2 77.98(6) . . ?
Pb1 I4 Pb3 77.66(6) . 3_565 ?
Pb1 I5 Pb3 77.53(6) . 3_565 ?
Pb3 I6 Pb2 88.54(6) . . ?
Pb3 I6 Pb5 130.85(7) . . ?
Pb2 I6 Pb5 75.26(5) . . ?
Pb3 I6 Pb4 71.47(5) . . ?
Pb2 I6 Pb4 134.93(7) . . ?
Pb5 I6 Pb4 87.79(6) . . ?
Pb2 I7 Pb5 79.26(6) . . ?
Pb5 I8 Pb2 79.98(6) . . ?
Pb4 I9 Pb3 80.59(7) . . ?
Pb3 I10 Pb4 81.38(6) . . ?
Pb5 I11 Pb5 96.93(7) . 3_566 ?
Pb5 I11 Pb4 96.02(7) . . ?
Pb5 I11 Pb4 87.08(7) 3_566 . ?
Pb5 I13 Pb4 93.62(7) . 3_566 ?
O6 Sm1 O1 142.4(8) . . ?
O6 Sm1 O3 85.6(8) . . ?
O1 Sm1 O3 115.7(9) . . ?
O6 Sm1 O8 84.7(9) . . ?
O1 Sm1 O8 74.7(10) . . ?
O3 Sm1 O8 71.3(10) . . ?
O6 Sm1 O2 147.2(8) . . ?
O1 Sm1 O2 70.4(8) . . ?
O3 Sm1 O2 73.8(8) . . ?
O8 Sm1 O2 111.4(9) . . ?
O6 Sm1 O5 99.1(8) . . ?
O1 Sm1 O5 82.4(8) . . ?
O3 Sm1 O5 142.8(8) . . ?
O8 Sm1 O5 145.6(10) . . ?
O2 Sm1 O5 83.5(8) . . ?
O6 Sm1 O7 71.1(9) . . ?
O1 Sm1 O7 73.7(10) . . ?
O3 Sm1 O7 141.7(8) . . ?
O8 Sm1 O7 76.5(10) . . ?
O2 Sm1 O7 139.0(9) . . ?
O5 Sm1 O7 72.7(8) . . ?
O6 Sm1 O4 75.1(8) . . ?
O1 Sm1 O4 137.5(8) . . ?
O3 Sm1 O4 76.6(9) . . ?
O8 Sm1 O4 143.1(9) . . ?
O2 Sm1 O4 75.4(8) . . ?
O5 Sm1 O4 69.3(8) . . ?
O7 Sm1 O4 123.3(10) . . ?
C1 O1 Sm1 130(2) . . ?
C4 O2 Sm1 136(2) . . ?
C7 O3 Sm1 138.3(19) . . ?
C10 O4 Sm1 131.5(18) . . ?
C13 O5 Sm1 136(2) . . ?
C16 O6 Sm1 143(3) . . ?
C19 O7 Sm1 135(3) . . ?
C22 O8 Sm1 139(2) . . ?
C1 N1 C2 136(3) . . ?
C1 N1 C3 114(3) . . ?
C2 N1 C3 109(3) . . ?
C4 N2 C5 122(3) . . ?
C4 N2 C6 126(3) . . ?
C5 N2 C6 112(3) . . ?
C7 N3 C8 112(2) . . ?
C7 N3 C9 128(2) . . ?
C8 N3 C9 118.4(18) . . ?
C10 N4 C11 118(3) . . ?
C10 N4 C12 127(3) . . ?
C11 N4 C12 115(3) . . ?
C13 N5 C14 121(3) . . ?
C13 N5 C15 124(3) . . ?
C14 N5 C15 114.9(18) . . ?
C16 N6 C18A 124(2) . . ?
C16 N6 C17 122.7(17) . . ?
C18A N6 C17 112.3(18) . . ?
C16 N6 C18B 124(2) . . ?
C18A N6 C18B 23.3(9) . . ?
C17 N6 C18B 112(2) . . ?
C19 N7 C21 122(4) . . ?
C19 N7 C20 125(4) . . ?
C21 N7 C20 112(3) . . ?
C22 N8 C24 128(2) . . ?
C22 N8 C23B 128(3) . . ?
C24 N8 C23B 104(3) . . ?
C22 N8 C23A 127(2) . . ?
C24 N8 C23A 103(3) . . ?
C23B N8 C23A 23.6(8) . . ?
O1 C1 N1 125(3) . . ?
O1 C1 H1 117.7 . . ?
N1 C1 H1 117.7 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O2 C4 N2 122(3) . . ?
O2 C4 H4 119.0 . . ?
N2 C4 H4 119.0 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
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 . . ?
O3 C7 N3 125(3) . . ?
O3 C7 H7 117.3 . . ?
N3 C7 H7 117.3 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 N4 128(3) . . ?
O4 C10 H10 116.2 . . ?
N4 C10 H10 116.2 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O5 C13 N5 119(3) . . ?
O5 C13 H13 120.6 . . ?
N5 C13 H13 120.6 . . ?
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 . . ?
N5 C15 H15A 109.5 . . ?
N5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O6 C16 N6 127(2) . . ?
O6 C16 H16 116.5 . . ?
N6 C16 H16 116.5 . . ?
N6 C17 H17A 109.5 . . ?
N6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18B C18A N6 80(3) . . ?
C18A C18B N6 77(3) . . ?
O7 C19 N7 127(4) . . ?
O7 C19 H19 116.5 . . ?
N7 C19 H19 116.5 . . ?
N7 C20 H20A 109.5 . . ?
N7 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N7 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
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 . . ?
O8 C22 N8 122(3) . . ?
O8 C22 H22 119.2 . . ?
N8 C22 H22 119.2 . . ?
C23B C23A N8 78(3) . . ?
C23A C23B N8 79(3) . . ?
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 . . ?

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
Sm1 O1 C1 N1 -133(4) . . . . ?
C2 N1 C1 O1 -165(4) . . . . ?
C3 N1 C1 O1 8(6) . . . . ?
Sm1 O2 C4 N2 -139(3) . . . . ?
C5 N2 C4 O2 9(6) . . . . ?
C6 N2 C4 O2 -173(4) . . . . ?
Sm1 O3 C7 N3 -146(3) . . . . ?
C8 N3 C7 O3 9(6) . . . . ?
C9 N3 C7 O3 176(4) . . . . ?
Sm1 O4 C10 N4 168(4) . . . . ?
C11 N4 C10 O4 15(7) . . . . ?
C12 N4 C10 O4 -172(4) . . . . ?
Sm1 O5 C13 N5 140(3) . . . . ?
C14 N5 C13 O5 -175(4) . . . . ?
C15 N5 C13 O5 5(7) . . . . ?
Sm1 O6 C16 N6 108(6) . . . . ?
C18A N6 C16 O6 -174(5) . . . . ?
C17 N6 C16 O6 -5(9) . . . . ?
C18B N6 C16 O6 158(5) . . . . ?
C16 N6 C18A C18B -97(6) . . . . ?
C17 N6 C18A C18B 94(5) . . . . ?
C16 N6 C18B C18A 99(6) . . . . ?
C17 N6 C18B C18A -96(5) . . . . ?
Sm1 O7 C19 N7 -171(4) . . . . ?
C21 N7 C19 O7 5(9) . . . . ?
C20 N7 C19 O7 -173(5) . . . . ?
Sm1 O8 C22 N8 -174(3) . . . . ?
C24 N8 C22 O8 -1(8) . . . . ?
C23B N8 C22 O8 -168(5) . . . . ?
C23A N8 C22 O8 163(5) . . . . ?
C22 N8 C23A C23B 100(8) . . . . ?
C24 N8 C23A C23B -93(10) . . . . ?
C22 N8 C23B C23A -98(8) . . . . ?
C24 N8 C23B C23A 92(10) . . . . ?

_refine_diff_density_max         1.652
_refine_diff_density_min         -2.864
_refine_diff_density_rms         0.370

