# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_C60N12H49Ni2Pb8I21
_database_code_depnum_ccdc_archive 'CCDC 1902172'
_audit_update_record             
;
2019-03-12 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C60N12H49Ni2Pb8I21
_chemical_formula_sum            'C60 H49 I21 N12 Ni2 Pb8'
_chemical_formula_weight         5377.95

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'
Ni Ni 0.3393 1.1124 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   19.9716(8)
_cell_length_b                   14.5395(6)
_cell_length_c                   19.6731(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.54
_cell_angle_gamma                90.00
_cell_volume                     5065.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4569
_cell_measurement_theta_min      2.3694
_cell_measurement_theta_max      27.8329

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4636
_exptl_absorpt_coefficient_mu    20.044
_exptl_absorpt_correction_type   multi-scan?
_exptl_absorpt_correction_T_min  2.5687
_exptl_absorpt_correction_T_max  27.1589
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57862
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_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         1.81
_diffrn_reflns_theta_max         27.42
_reflns_number_total             11459
_reflns_number_gt                7479
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0930P)²+84.9265P] 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     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11459
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1878
_refine_ls_wR_factor_gt          0.1629
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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
Pb1 Pb 0.26977(4) 0.16173(5) 0.17444(5) 0.0502(2) Uani 1 1 d . . .
Pb2 Pb 0.06701(4) 0.17181(5) 0.20120(4) 0.04778(19) Uani 1 1 d . . .
Pb3 Pb 0.16740(4) 0.15465(5) -0.06879(5) 0.0536(2) Uani 1 1 d . . .
Pb4 Pb 0.37553(5) 0.18210(7) 0.41775(5) 0.0661(2) Uani 1 1 d . . .
I11 I 0.44122(6) 0.16246(7) 0.30301(6) 0.0366(2) Uani 1 1 d . . .
I10 I 0.09623(6) 0.15867(9) 0.04615(6) 0.0505(3) Uani 1 1 d . . .
I9 I 0.29261(6) 0.30393(8) 0.04277(7) 0.0490(3) Uani 1 1 d . . .
I8 I 0.23429(6) 0.03293(8) 0.28029(6) 0.0443(3) Uani 1 1 d . . .
I7 I 0.04852(7) 0.19337(8) 0.34855(7) 0.0491(3) Uani 1 1 d . . .
I6 I 0.29404(6) 0.00996(8) 0.07926(7) 0.0465(3) Uani 1 1 d . . .
I5 I -0.05007(7) 0.31309(9) 0.11082(8) 0.0562(3) Uani 1 1 d . . .
I4 I -0.05259(8) 0.00817(9) 0.16416(9) 0.0626(4) Uani 1 1 d . . .
Ni1 Ni -0.27877(10) 0.15876(12) 0.31441(10) 0.0271(4) Uani 1 1 d . . .
I3 I 0.47442(13) 0.34759(12) 0.48548(11) 0.0901(6) Uani 1 1 d . . .
I2 I 0.21970(12) 0.17873(10) -0.21356(10) 0.0793(5) Uani 1 1 d . . .
I1 I 0.4837(2) 0.0203(2) 0.4990(2) 0.0624(9) Uani 0.50 1 d P . .
N6 N -0.3579(6) 0.0680(8) 0.2703(6) 0.026(2) Uani 1 1 d . . .
N5 N -0.3600(6) 0.2452(8) 0.2575(7) 0.027(2) Uani 1 1 d . . .
N4 N -0.2024(6) 0.2546(8) 0.3518(7) 0.029(3) Uani 1 1 d . . .
N3 N -0.2935(6) 0.1548(7) 0.4035(6) 0.025(2) Uani 1 1 d . . .
N2 N -0.2000(7) 0.0693(8) 0.3718(8) 0.036(3) Uani 1 1 d . . .
N1 N -0.2602(8) 0.1591(9) 0.2262(7) 0.039(3) Uani 1 1 d . . .
C9 C -0.2503(8) 0.0911(10) 0.4584(9) 0.032(3) Uani 1 1 d . . .
C8 C -0.4266(8) 0.1051(9) 0.2207(8) 0.026(3) Uani 1 1 d . . .
C7 C -0.3532(9) 0.3368(9) 0.2558(9) 0.035(3) Uani 1 1 d . . .
H7 H -0.3067 0.3640 0.2864 0.042 Uiso 1 1 calc . . .
C6 C -0.4272(7) 0.2028(10) 0.2149(7) 0.027(3) Uani 1 1 d . . .
C5 C -0.1720(8) 0.2733(11) 0.3029(10) 0.040(4) Uani 1 1 d . . .
C4 C -0.3471(8) 0.2018(12) 0.4147(9) 0.037(3) Uani 1 1 d . . .
H4 H -0.3778 0.2439 0.3779 0.045 Uiso 1 1 calc . . .
C3 C -0.3523(10) -0.0220(10) 0.2799(10) 0.043(4) Uani 1 1 d . . .
H3 H -0.3057 -0.0463 0.3140 0.052 Uiso 1 1 calc . . .
C2 C -0.1959(8) 0.0465(10) 0.4398(9) 0.035(3) Uani 1 1 d . . .
C1 C -0.1771(9) 0.2972(10) 0.4182(10) 0.039(4) Uani 1 1 d . . .
H1 H -0.1957 0.2793 0.4516 0.047 Uiso 1 1 calc . . .
C23 C -0.4882(8) 0.0481(11) 0.1788(9) 0.036(3) Uani 1 1 d . . .
H23 H -0.5343 0.0732 0.1442 0.043 Uiso 1 1 calc . . .
C22 C -0.4806(10) -0.0453(11) 0.1891(10) 0.041(4) Uani 1 1 d . . .
H22 H -0.5209 -0.0843 0.1609 0.049 Uiso 1 1 calc . . .
C21 C -0.4899(8) 0.2565(12) 0.1665(9) 0.039(4) Uani 1 1 d . . .
H21 H -0.5356 0.2280 0.1348 0.047 Uiso 1 1 calc . . .
C20 C -0.1235(10) 0.3681(14) 0.4409(13) 0.059(5) Uani 1 1 d . . .
H20 H -0.1088 0.4008 0.4862 0.071 Uiso 1 1 calc . . .
C19 C -0.4842(9) 0.3497(11) 0.1656(10) 0.042(4) Uani 1 1 d . . .
H19 H -0.5263 0.3858 0.1364 0.051 Uiso 1 1 calc . . .
C18 C -0.1409(9) -0.0153(12) 0.4856(11) 0.048(4) Uani 1 1 d . . .
H18 H -0.1373 -0.0300 0.5332 0.058 Uiso 1 1 calc . . .
C17 C -0.3566(10) 0.1887(14) 0.4783(10) 0.051(5) Uani 1 1 d . . .
H17 H -0.3910 0.2240 0.4866 0.061 Uiso 1 1 calc . . .
C16 C -0.4103(12) -0.0809(12) 0.2431(11) 0.055(5) Uani 1 1 d . . .
H16 H -0.4041 -0.1436 0.2532 0.066 Uiso 1 1 calc . . .
C15 C -0.2043(9) 0.2182(12) 0.2323(10) 0.041(4) Uani 1 1 d . . .
C14 C -0.4125(10) 0.3905(10) 0.2104(12) 0.050(5) Uani 1 1 d . . .
H14 H -0.4063 0.4537 0.2086 0.060 Uiso 1 1 calc . . .
C13 C -0.2599(11) 0.0753(13) 0.5212(9) 0.047(4) Uani 1 1 d . . .
H13 H -0.2293 0.0328 0.5576 0.057 Uiso 1 1 calc . . .
C12 C -0.1518(11) 0.0325(13) 0.3490(12) 0.056(5) Uani 1 1 d . . .
H12 H -0.1559 0.0488 0.3015 0.067 Uiso 1 1 calc . . .
C11 C -0.0934(10) 0.3860(14) 0.3890(14) 0.059(6) Uani 1 1 d . . .
H11 H -0.0568 0.4313 0.4014 0.071 Uiso 1 1 calc . . .
C10 C -0.1163(10) 0.3391(13) 0.3224(14) 0.054(5) Uani 1 1 d . . .
H10 H -0.0948 0.3512 0.2902 0.065 Uiso 1 1 calc . . .
C31 C -0.2918(12) 0.1040(15) 0.1653(12) 0.062(6) Uani 1 1 d . . .
H31 H -0.3286 0.0620 0.1613 0.075 Uiso 1 1 calc . . .
C30 C -0.3132(13) 0.1203(16) 0.5314(11) 0.063(6) Uani 1 1 d . . .
H30 H -0.3216 0.1065 0.5730 0.076 Uiso 1 1 calc . . .
C29 C -0.0938(11) -0.0544(12) 0.4654(13) 0.062(6) Uani 1 1 d . . .
H29 H -0.0593 -0.0980 0.4968 0.074 Uiso 1 1 calc . . .
C28 C -0.2701(15) 0.1088(19) 0.1076(11) 0.082(8) Uani 1 1 d . . .
H28 H -0.2934 0.0724 0.0639 0.098 Uiso 1 1 calc . . .
C27 C -0.0962(11) -0.0289(15) 0.3948(15) 0.069(6) Uani 1 1 d . . .
H27 H -0.0617 -0.0526 0.3798 0.083 Uiso 1 1 calc . . .
C26 C -0.1805(13) 0.2233(18) 0.1793(14) 0.069(6) Uani 1 1 d . . .
H26 H -0.1419 0.2636 0.1853 0.083 Uiso 1 1 calc . . .
C25 C -0.2132(16) 0.169(2) 0.1168(17) 0.094(10) Uani 1 1 d . . .
H25 H -0.1971 0.1720 0.0794 0.113 Uiso 1 1 calc . . .


_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 I6 3.0741(14) . ?
Pb1 I8 3.1160(13) . ?
Pb1 I11 3.1800(12) . ?
Pb1 I10 3.2085(13) . ?
Pb2 I5 3.0005(14) . ?
Pb2 I7 3.1029(14) . ?
Pb2 I4 3.2073(15) . ?
Pb2 I10 3.3658(13) . ?
Pb3 I7 3.0975(14) 4_565 ?
Pb3 I10 3.1796(13) . ?
Pb3 I4 3.2254(15) 3 ?
Pb3 I9 3.2719(14) . ?
Pb4 I3 3.0053(19) . ?
Pb4 I1 3.092(3) . ?
Pb4 I11 3.1042(14) . ?
I7 Pb3 3.0974(14) 4_566 ?
I4 Pb3 3.2253(15) 3 ?
Ni1 N3 1.907(11) . ?
Ni1 N6 1.930(12) . ?
Ni1 N1 1.935(12) . ?
Ni1 N5 1.945(11) . ?
Ni1 N4 1.943(12) . ?
Ni1 N2 1.949(11) . ?
I1 I1 0.867(6) 3_656 ?
N6 C3 1.319(17) . ?
N6 C8 1.373(17) . ?
N5 C7 1.341(17) . ?
N5 C6 1.357(17) . ?
N4 C1 1.32(2) . ?
N4 C5 1.381(19) . ?
N3 C4 1.372(19) . ?
N3 C9 1.380(18) . ?
N2 C2 1.34(2) . ?
N2 C12 1.35(2) . ?
N1 C31 1.33(3) . ?
N1 C15 1.37(2) . ?
C9 C13 1.36(2) . ?
C9 C2 1.45(2) . ?
C8 C23 1.39(2) . ?
C8 C6 1.425(19) . ?
C7 C14 1.35(2) . ?
C7 H7 0.9300 . ?
C6 C21 1.41(2) . ?
C5 C10 1.38(2) . ?
C5 C15 1.47(3) . ?
C4 C17 1.36(2) . ?
C4 H4 0.9300 . ?
C3 C16 1.35(2) . ?
C3 H3 0.9300 . ?
C2 C18 1.38(2) . ?
C1 C20 1.40(2) . ?
C1 H1 0.9300 . ?
C23 C22 1.37(2) . ?
C23 H23 0.9300 . ?
C22 C16 1.41(3) . ?
C22 H22 0.9300 . ?
C21 C19 1.36(2) . ?
C21 H21 0.9300 . ?
C20 C11 1.43(3) . ?
C20 H20 0.9300 . ?
C19 C14 1.42(2) . ?
C19 H19 0.9300 . ?
C18 C29 1.31(3) . ?
C18 H18 0.9300 . ?
C17 C30 1.41(3) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C15 C26 1.33(2) . ?
C14 H14 0.9300 . ?
C13 C30 1.34(3) . ?
C13 H13 0.9300 . ?
C12 C27 1.39(3) . ?
C12 H12 0.9300 . ?
C11 C10 1.36(3) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
C31 C28 1.39(3) . ?
C31 H31 0.9300 . ?
C30 H30 0.9300 . ?
C29 C27 1.42(3) . ?
C29 H29 0.9300 . ?
C28 C25 1.38(4) . ?
C28 H28 0.9300 . ?
C27 H27 0.9300 . ?
C26 C25 1.35(4) . ?
C26 H26 0.9300 . ?
C25 H25 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I6 Pb1 I8 97.14(4) . . ?
I6 Pb1 I11 94.12(3) . . ?
I8 Pb1 I11 87.96(3) . . ?
I6 Pb1 I10 85.88(4) . . ?
I8 Pb1 I10 91.18(3) . . ?
I11 Pb1 I10 179.14(4) . . ?
I5 Pb2 I7 95.03(4) . . ?
I5 Pb2 I4 94.52(4) . . ?
I7 Pb2 I4 83.65(4) . . ?
I5 Pb2 I10 85.18(4) . . ?
I7 Pb2 I10 176.25(4) . . ?
I4 Pb2 I10 100.08(4) . . ?
I7 Pb3 I10 82.76(4) 4_565 . ?
I7 Pb3 I4 92.99(4) 4_565 3 ?
I10 Pb3 I4 89.76(4) . 3 ?
I7 Pb3 I9 92.37(4) 4_565 . ?
I10 Pb3 I9 88.00(4) . . ?
I4 Pb3 I9 173.89(4) 3 . ?
I3 Pb4 I1 102.78(9) . . ?
I3 Pb4 I11 89.08(4) . . ?
I1 Pb4 I11 82.94(7) . . ?
Pb4 I11 Pb1 85.24(3) . . ?
Pb3 I10 Pb1 83.35(3) . . ?
Pb3 I10 Pb2 165.35(4) . . ?
Pb1 I10 Pb2 82.14(3) . . ?
Pb3 I7 Pb2 99.73(4) 4_566 . ?
Pb2 I4 Pb3 158.60(6) . 3 ?
N3 Ni1 N6 87.1(5) . . ?
N3 Ni1 N1 177.5(5) . . ?
N6 Ni1 N1 93.2(6) . . ?
N3 Ni1 N5 96.1(5) . . ?
N6 Ni1 N5 83.8(5) . . ?
N1 Ni1 N5 86.4(5) . . ?
N3 Ni1 N4 95.8(5) . . ?
N6 Ni1 N4 175.9(5) . . ?
N1 Ni1 N4 84.0(6) . . ?
N5 Ni1 N4 93.1(5) . . ?
N3 Ni1 N2 82.8(5) . . ?
N6 Ni1 N2 94.5(5) . . ?
N1 Ni1 N2 94.8(5) . . ?
N5 Ni1 N2 177.9(5) . . ?
N4 Ni1 N2 88.7(5) . . ?
I1 I1 Pb4 150.6(5) 3_656 . ?
C3 N6 C8 118.8(13) . . ?
C3 N6 Ni1 128.0(11) . . ?
C8 N6 Ni1 113.1(9) . . ?
C7 N5 C6 121.2(12) . . ?
C7 N5 Ni1 126.1(10) . . ?
C6 N5 Ni1 112.7(9) . . ?
C1 N4 C5 120.5(13) . . ?
C1 N4 Ni1 125.9(10) . . ?
C5 N4 Ni1 113.5(11) . . ?
C4 N3 C9 117.5(12) . . ?
C4 N3 Ni1 126.6(10) . . ?
C9 N3 Ni1 115.6(9) . . ?
C2 N2 C12 120.6(14) . . ?
C2 N2 Ni1 113.8(10) . . ?
C12 N2 Ni1 125.6(12) . . ?
C31 N1 C15 119.0(15) . . ?
C31 N1 Ni1 126.7(13) . . ?
C15 N1 Ni1 114.2(11) . . ?
C13 C9 N3 121.7(14) . . ?
C13 C9 C2 126.3(15) . . ?
N3 C9 C2 112.0(12) . . ?
N6 C8 C23 120.3(12) . . ?
N6 C8 C6 114.6(12) . . ?
C23 C8 C6 125.0(13) . . ?
N5 C7 C14 121.5(14) . . ?
N5 C7 H7 119.3 . . ?
C14 C7 H7 119.3 . . ?
N5 C6 C21 118.9(14) . . ?
N5 C6 C8 115.7(12) . . ?
C21 C6 C8 125.3(13) . . ?
C10 C5 N4 120.0(18) . . ?
C10 C5 C15 125.8(16) . . ?
N4 C5 C15 114.1(14) . . ?
C17 C4 N3 121.9(15) . . ?
C17 C4 H4 119.1 . . ?
N3 C4 H4 119.1 . . ?
N6 C3 C16 123.8(16) . . ?
N6 C3 H3 118.1 . . ?
C16 C3 H3 118.1 . . ?
N2 C2 C18 118.3(16) . . ?
N2 C2 C9 115.6(13) . . ?
C18 C2 C9 126.1(16) . . ?
N4 C1 C20 123.3(17) . . ?
N4 C1 H1 118.4 . . ?
C20 C1 H1 118.4 . . ?
C22 C23 C8 119.6(15) . . ?
C22 C23 H23 120.2 . . ?
C8 C23 H23 120.2 . . ?
C23 C22 C16 118.7(15) . . ?
C23 C22 H22 120.7 . . ?
C16 C22 H22 120.7 . . ?
C19 C21 C6 120.4(14) . . ?
C19 C21 H21 119.8 . . ?
C6 C21 H21 119.8 . . ?
C1 C20 C11 115(2) . . ?
C1 C20 H20 122.7 . . ?
C11 C20 H20 122.7 . . ?
C21 C19 C14 118.4(13) . . ?
C21 C19 H19 120.8 . . ?
C14 C19 H19 120.8 . . ?
C29 C18 C2 123.3(19) . . ?
C29 C18 H18 118.3 . . ?
C2 C18 H18 118.3 . . ?
C4 C17 C30 118.6(17) . . ?
C4 C17 H17 120.7 . . ?
C30 C17 H17 120.7 . . ?
C3 C16 C22 118.6(15) . . ?
C3 C16 H16 120.7 . . ?
C22 C16 H16 120.7 . . ?
C26 C15 N1 122.5(19) . . ?
C26 C15 C5 123.3(18) . . ?
N1 C15 C5 114.2(13) . . ?
C7 C14 C19 119.5(14) . . ?
C7 C14 H14 120.3 . . ?
C19 C14 H14 120.3 . . ?
C30 C13 C9 120.7(17) . . ?
C30 C13 H13 119.7 . . ?
C9 C13 H13 119.7 . . ?
N2 C12 C27 121.5(19) . . ?
N2 C12 H12 119.3 . . ?
C27 C12 H12 119.3 . . ?
C10 C11 C20 122.3(17) . . ?
C10 C11 H11 118.8 . . ?
C20 C11 H11 118.8 . . ?
C11 C10 C5 119.0(18) . . ?
C11 C10 H10 120.5 . . ?
C5 C10 H10 120.5 . . ?
N1 C31 C28 120(2) . . ?
N1 C31 H31 119.8 . . ?
C28 C31 H31 119.8 . . ?
C13 C30 C17 119.4(16) . . ?
C13 C30 H30 120.3 . . ?
C17 C30 H30 120.3 . . ?
C18 C29 C27 118.8(16) . . ?
C18 C29 H29 120.6 . . ?
C27 C29 H29 120.6 . . ?
C25 C28 C31 118(2) . . ?
C25 C28 H28 120.9 . . ?
C31 C28 H28 120.9 . . ?
C12 C27 C29 117.3(18) . . ?
C12 C27 H27 121.3 . . ?
C29 C27 H27 121.3 . . ?
C15 C26 C25 119(2) . . ?
C15 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C26 C25 C28 121(2) . . ?
C26 C25 H25 119.5 . . ?
C28 C25 H25 119.5 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.42
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         4.503
_refine_diff_density_min         -5.612
_refine_diff_density_rms         0.347
####################################################################### 
# 
# 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_C60N12H49Co2Pb8I21
_database_code_depnum_ccdc_archive 'CCDC 1902173'
loop_
_audit_author_name
_audit_author_address
'Xiao-Wu Lei'
;CCDC
China
;
_audit_update_record             
;
2019-03-10 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C60N12H49Co2Pb8I21
_chemical_formula_sum            'C60 H49 Co2 I21 N12 Pb8'
_chemical_formula_weight         5377.38

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'
Co Co 0.3494 0.9721 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   19.982(3)
_cell_length_b                   14.540(2)
_cell_length_c                   19.693(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.564(2)
_cell_angle_gamma                90.00
_cell_volume                     5071.9(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4895
_cell_measurement_theta_min      2.6907
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       Prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.5000
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.3000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4630
_exptl_absorpt_coefficient_mu    19.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  2.6907
_exptl_absorpt_correction_T_max  27.4855
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_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 APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39406
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_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         2.69
_diffrn_reflns_theta_max         27.49
_reflns_number_total             11546
_reflns_number_gt                8778
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1234P)²+21.7255P] 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     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11546
_refine_ls_number_parameters     467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_ref         0.2060
_refine_ls_wR_factor_gt          0.1924
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.23029(3) 0.66147(4) 0.32560(4) 0.05210(19) Uani 1 1 d . . .
Pb2 Pb 0.43307(3) 0.67173(4) 0.29881(3) 0.04948(18) Uani 1 1 d . . .
Pb3 Pb 0.33263(4) 0.65477(5) 0.56871(4) 0.05561(19) Uani 1 1 d . . .
Pb4 Pb 0.12443(5) 0.68197(6) 0.08218(4) 0.0675(2) Uani 1 1 d . . .
I1 I 0.05892(5) 0.66236(6) 0.19708(5) 0.0384(2) Uani 1 1 d . . .
I2 I 0.40357(5) 0.65858(8) 0.45367(5) 0.0533(3) Uani 1 1 d . . .
I3 I 0.26565(6) 0.53286(7) 0.21955(5) 0.0469(2) Uani 1 1 d . . .
I4 I 0.20735(6) 0.80397(7) 0.45725(6) 0.0517(3) Uani 1 1 d . . .
I5 I 0.45146(6) 0.69326(8) 0.15140(6) 0.0517(3) Uani 1 1 d . . .
I6 I 0.20608(6) 0.50973(7) 0.42076(6) 0.0492(2) Uani 1 1 d . . .
I7 I 0.55007(6) 0.81306(8) 0.38910(7) 0.0585(3) Uani 1 1 d . . .
Co1 Co -0.22132(8) 0.65867(10) 0.18567(9) 0.0253(3) Uani 1 1 d . . .
I8 I 0.55246(7) 0.50818(8) 0.33596(8) 0.0660(3) Uani 1 1 d . . .
I9 I 0.02547(12) 0.84763(11) 0.01435(9) 0.0929(5) Uani 1 1 d . . .
I10 I 0.28016(11) 0.82123(9) 0.21320(9) 0.0825(5) Uani 1 1 d . . .
I11 I 0.0000 0.5000 0.0000 0.1518(17) Uani 1 2 d S . .
N6 N -0.1416(5) 0.5696(6) 0.2305(6) 0.030(2) Uani 1 1 d . . .
N5 N -0.1399(5) 0.7449(7) 0.2429(5) 0.0278(19) Uani 1 1 d . . .
N4 N -0.2976(5) 0.7529(7) 0.1493(6) 0.035(2) Uani 1 1 d . . .
N3 N -0.2061(5) 0.6546(7) 0.0962(6) 0.030(2) Uani 1 1 d . . .
N2 N -0.2996(6) 0.5700(7) 0.1287(6) 0.036(2) Uani 1 1 d . . .
C25 C -0.0738(6) 0.6044(8) 0.2796(6) 0.028(2) Uani 1 1 d . . .
N1 N -0.2413(7) 0.6582(8) 0.2726(6) 0.038(3) Uani 1 1 d . . .
C26 C -0.0737(6) 0.7040(8) 0.2857(6) 0.027(2) Uani 1 1 d . . .
C24 C -0.0125(7) 0.5479(9) 0.3211(8) 0.039(3) Uani 1 1 d . . .
H24 H 0.0335 0.5739 0.3551 0.046 Uiso 1 1 calc . . .
C16 C -0.2505(7) 0.5923(9) 0.0411(7) 0.037(3) Uani 1 1 d . . .
C30 C -0.1468(7) 0.8368(8) 0.2452(7) 0.033(3) Uani 1 1 d . . .
H30 H -0.1930 0.8642 0.2140 0.039 Uiso 1 1 calc . . .
C20 C -0.1530(7) 0.6999(11) 0.0857(8) 0.042(3) Uani 1 1 d . . .
H20 H -0.1217 0.7409 0.1232 0.051 Uiso 1 1 calc . . .
C15 C -0.3041(7) 0.5471(8) 0.0598(8) 0.037(3) Uani 1 1 d . . .
C11 C -0.3467(8) 0.5342(11) 0.1523(10) 0.056(4) Uani 1 1 d . . .
H11 H -0.3421 0.5509 0.1999 0.067 Uiso 1 1 calc . . .
C10 C -0.3229(8) 0.7980(10) 0.0823(9) 0.047(3) Uani 1 1 d . . .
H10 H -0.3036 0.7812 0.0492 0.056 Uiso 1 1 calc . . .
C21 C -0.1491(8) 0.4775(9) 0.2190(8) 0.041(3) Uani 1 1 d . . .
H21 H -0.1960 0.4534 0.1854 0.049 Uiso 1 1 calc . . .
C27 C -0.0100(7) 0.7554(11) 0.3324(7) 0.041(3) Uani 1 1 d . . .
H27 H 0.0361 0.7269 0.3624 0.049 Uiso 1 1 calc . . .
C28 C -0.0171(8) 0.8481(9) 0.3331(8) 0.045(3) Uani 1 1 d . . .
H28 H 0.0255 0.8839 0.3612 0.054 Uiso 1 1 calc . . .
C17 C -0.2408(9) 0.5749(11) -0.0217(8) 0.050(4) Uani 1 1 d . . .
H17 H -0.2727 0.5335 -0.0585 0.060 Uiso 1 1 calc . . .
C1 C -0.2074(10) 0.6040(13) 0.3351(9) 0.057(4) Uani 1 1 d . . .
H1 H -0.1707 0.5621 0.3390 0.069 Uiso 1 1 calc . . .
C29 C -0.0871(8) 0.8907(9) 0.2924(9) 0.048(4) Uani 1 1 d . . .
H29 H -0.0930 0.9534 0.2972 0.058 Uiso 1 1 calc . . .
C18 C -0.1847(10) 0.6175(13) -0.0313(9) 0.058(4) Uani 1 1 d . . .
H18 H -0.1741 0.6009 -0.0710 0.069 Uiso 1 1 calc . . .
C22 C -0.0874(10) 0.4171(10) 0.2571(10) 0.057(4) Uani 1 1 d . . .
H22 H -0.0922 0.3547 0.2455 0.068 Uiso 1 1 calc . . .
C19 C -0.1431(8) 0.6881(13) 0.0214(8) 0.051(4) Uani 1 1 d . . .
H19 H -0.1100 0.7255 0.0127 0.062 Uiso 1 1 calc . . .
C6 C -0.3280(7) 0.7727(11) 0.1950(8) 0.044(3) Uani 1 1 d . . .
C9 C -0.3768(9) 0.8691(13) 0.0594(12) 0.067(5) Uani 1 1 d . . .
H9 H -0.3924 0.9013 0.0138 0.080 Uiso 1 1 calc . . .
C23 C -0.0189(9) 0.4533(11) 0.3126(9) 0.049(4) Uani 1 1 d . . .
H23 H 0.0212 0.4149 0.3429 0.059 Uiso 1 1 calc . . .
C7 C -0.3811(8) 0.8393(11) 0.1780(11) 0.049(4) Uani 1 1 d . . .
H7 H -0.4008 0.8518 0.2116 0.059 Uiso 1 1 calc . . .
C8 C -0.4054(9) 0.8874(12) 0.1120(12) 0.066(5) Uani 1 1 d . . .
H8 H -0.4414 0.9333 0.1008 0.079 Uiso 1 1 calc . . .
C14 C -0.3575(9) 0.4851(10) 0.0136(9) 0.051(4) Uani 1 1 d . . .
H14 H -0.3601 0.4694 -0.0333 0.061 Uiso 1 1 calc . . .
C5 C -0.2952(8) 0.7156(10) 0.2660(9) 0.046(3) Uani 1 1 d . . .
C4 C -0.3183(10) 0.7234(17) 0.3204(11) 0.070(6) Uani 1 1 d . . .
H4 H -0.3551 0.7659 0.3153 0.084 Uiso 1 1 calc . . .
C12 C -0.4057(10) 0.4693(12) 0.1046(12) 0.063(5) Uani 1 1 d . . .
H12 H -0.4399 0.4456 0.1197 0.076 Uiso 1 1 calc . . .
C13 C -0.4078(9) 0.4450(10) 0.0358(10) 0.061(5) Uani 1 1 d . . .
H13 H -0.4429 0.4020 0.0042 0.074 Uiso 1 1 calc . . .
C2 C -0.2274(14) 0.6109(18) 0.3931(10) 0.090(8) Uani 1 1 d . . .
H2 H -0.2015 0.5778 0.4383 0.108 Uiso 1 1 calc . . .
C3 C -0.2861(15) 0.667(2) 0.3827(17) 0.104(10) Uani 1 1 d . . .
H3 H -0.3042 0.6676 0.4185 0.125 Uiso 1 1 calc . . .


_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 I6 3.0746(12) . ?
Pb1 I3 3.1182(12) . ?
Pb1 I1 3.1797(11) . ?
Pb1 I2 3.2046(12) . ?
Pb2 I7 3.0006(13) . ?
Pb2 I5 3.1061(12) . ?
Pb2 I8 3.2040(14) . ?
Pb2 I2 3.3686(12) . ?
Pb3 I5 3.0973(13) 4_576 ?
Pb3 I2 3.1806(12) . ?
Pb3 I8 3.2280(13) 3_666 ?
Pb3 I4 3.2719(12) . ?
Pb4 I9 3.0085(18) . ?
Pb4 I1 3.1074(12) . ?
I5 Pb3 3.0973(13) 4_575 ?
Co1 N3 1.922(11) . ?
Co1 N6 1.922(10) . ?
Co1 N4 1.925(10) . ?
Co1 N1 1.929(11) . ?
Co1 N2 1.935(10) . ?
Co1 N5 1.948(9) . ?
I8 Pb3 3.2281(13) 3_666 ?
N6 C25 1.347(15) . ?
N6 C21 1.355(15) . ?
N5 C26 1.335(14) . ?
N5 C30 1.345(15) . ?
N4 C6 1.328(16) . ?
N4 C10 1.345(19) . ?
N3 C20 1.344(16) . ?
N3 C16 1.376(16) . ?
N2 C11 1.335(18) . ?
N2 C15 1.358(17) . ?
C25 C24 1.384(17) . ?
C25 C26 1.454(17) . ?
N1 C5 1.320(19) . ?
N1 C1 1.35(2) . ?
C26 C27 1.392(16) . ?
C24 C23 1.39(2) . ?
C24 H24 0.9300 . ?
C16 C17 1.362(19) . ?
C16 C15 1.443(18) . ?
C30 C29 1.370(17) . ?
C30 H30 0.9300 . ?
C20 C19 1.380(19) . ?
C20 H20 0.9300 . ?
C15 C14 1.370(18) . ?
C11 C12 1.46(2) . ?
C11 H11 0.9300 . ?
C10 C9 1.41(2) . ?
C10 H10 0.9300 . ?
C21 C22 1.41(2) . ?
C21 H21 0.9300 . ?
C27 C28 1.36(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.39(2) . ?
C28 H28 0.9300 . ?
C17 C18 1.37(2) . ?
C17 H17 0.9300 . ?
C1 C2 1.38(2) . ?
C1 H1 0.9300 . ?
C29 H29 0.9300 . ?
C18 C19 1.42(2) . ?
C18 H18 0.9300 . ?
C22 C23 1.40(2) . ?
C22 H22 0.9300 . ?
C19 H19 0.9300 . ?
C6 C7 1.36(2) . ?
C6 C5 1.49(2) . ?
C9 C8 1.42(3) . ?
C9 H9 0.9300 . ?
C23 H23 0.9300 . ?
C7 C8 1.35(3) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C14 C13 1.40(3) . ?
C14 H14 0.9300 . ?
C5 C4 1.35(2) . ?
C4 C3 1.36(4) . ?
C4 H4 0.9300 . ?
C12 C13 1.38(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C2 C3 1.37(4) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I6 Pb1 I3 97.25(3) . . ?
I6 Pb1 I1 94.17(3) . . ?
I3 Pb1 I1 87.92(3) . . ?
I6 Pb1 I2 85.89(3) . . ?
I3 Pb1 I2 91.26(3) . . ?
I1 Pb1 I2 179.18(3) . . ?
I7 Pb2 I5 95.05(4) . . ?
I7 Pb2 I8 94.55(4) . . ?
I5 Pb2 I8 83.72(4) . . ?
I7 Pb2 I2 85.25(3) . . ?
I5 Pb2 I2 176.17(4) . . ?
I8 Pb2 I2 100.07(4) . . ?
I5 Pb3 I2 82.89(3) 4_576 . ?
I5 Pb3 I8 92.98(4) 4_576 3_666 ?
I2 Pb3 I8 89.74(4) . 3_666 ?
I5 Pb3 I4 92.41(3) 4_576 . ?
I2 Pb3 I4 88.02(3) . . ?
I8 Pb3 I4 173.86(4) 3_666 . ?
I9 Pb4 I1 89.14(4) . . ?
Pb4 I1 Pb1 85.33(3) . . ?
Pb3 I2 Pb1 83.42(3) . . ?
Pb3 I2 Pb2 165.50(4) . . ?
Pb1 I2 Pb2 82.23(3) . . ?
Pb3 I5 Pb2 99.78(4) 4_575 . ?
N3 Co1 N6 87.2(4) . . ?
N3 Co1 N4 96.6(4) . . ?
N6 Co1 N4 175.1(4) . . ?
N3 Co1 N1 176.8(4) . . ?
N6 Co1 N1 93.3(5) . . ?
N4 Co1 N1 83.0(5) . . ?
N3 Co1 N2 82.9(4) . . ?
N6 Co1 N2 95.3(4) . . ?
N4 Co1 N2 88.3(5) . . ?
N1 Co1 N2 93.9(5) . . ?
N3 Co1 N5 96.1(4) . . ?
N6 Co1 N5 82.8(4) . . ?
N4 Co1 N5 93.6(4) . . ?
N1 Co1 N5 87.1(4) . . ?
N2 Co1 N5 177.9(4) . . ?
Pb2 I8 Pb3 158.69(5) . 3_666 ?
C25 N6 C21 119.2(10) . . ?
C25 N6 Co1 114.9(8) . . ?
C21 N6 Co1 125.8(9) . . ?
C26 N5 C30 120.5(10) . . ?
C26 N5 Co1 113.4(8) . . ?
C30 N5 Co1 126.0(8) . . ?
C6 N4 C10 118.5(12) . . ?
C6 N4 Co1 115.7(10) . . ?
C10 N4 Co1 125.8(9) . . ?
C20 N3 C16 117.9(11) . . ?
C20 N3 Co1 126.7(9) . . ?
C16 N3 Co1 115.2(8) . . ?
C11 N2 C15 121.4(12) . . ?
C11 N2 Co1 124.7(10) . . ?
C15 N2 Co1 113.9(8) . . ?
N6 C25 C24 121.5(11) . . ?
N6 C25 C26 113.4(10) . . ?
C24 C25 C26 125.1(10) . . ?
C5 N1 C1 120.0(13) . . ?
C5 N1 Co1 113.9(10) . . ?
C1 N1 Co1 126.1(11) . . ?
N5 C26 C27 120.9(12) . . ?
N5 C26 C25 115.4(10) . . ?
C27 C26 C25 123.7(11) . . ?
C25 C24 C23 120.8(12) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C17 C16 N3 121.9(13) . . ?
C17 C16 C15 125.6(13) . . ?
N3 C16 C15 112.5(11) . . ?
N5 C30 C29 121.4(11) . . ?
N5 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
N3 C20 C19 122.7(14) . . ?
N3 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
N2 C15 C14 119.8(13) . . ?
N2 C15 C16 115.4(11) . . ?
C14 C15 C16 124.8(14) . . ?
N2 C11 C12 121.0(16) . . ?
N2 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
N4 C10 C9 123.8(16) . . ?
N4 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
N6 C21 C22 121.6(12) . . ?
N6 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C28 C27 C26 118.2(12) . . ?
C28 C27 H27 120.9 . . ?
C26 C27 H27 120.9 . . ?
C27 C28 C29 121.1(12) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C16 C17 C18 120.7(14) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
N1 C1 C2 120.0(19) . . ?
N1 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C30 C29 C28 117.6(12) . . ?
C30 C29 H29 121.2 . . ?
C28 C29 H29 121.2 . . ?
C17 C18 C19 117.7(13) . . ?
C17 C18 H18 121.1 . . ?
C19 C18 H18 121.1 . . ?
C23 C22 C21 118.6(13) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C20 C19 C18 118.4(14) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
N4 C6 C7 122.5(15) . . ?
N4 C6 C5 112.0(13) . . ?
C7 C6 C5 125.6(13) . . ?
C10 C9 C8 114.2(18) . . ?
C10 C9 H9 122.9 . . ?
C8 C9 H9 122.9 . . ?
C24 C23 C22 118.0(12) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C8 C7 C6 119.8(14) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 121.1(15) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C15 C14 C13 121.2(15) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
N1 C5 C4 122.5(17) . . ?
N1 C5 C6 115.3(12) . . ?
C4 C5 C6 122.1(16) . . ?
C5 C4 C3 118.1(19) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C13 C12 C11 116.5(15) . . ?
C13 C12 H12 121.7 . . ?
C11 C12 H12 121.7 . . ?
C12 C13 C14 120.0(13) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C3 C2 C1 118(2) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C4 C3 C2 120.6(19) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         5.888
_refine_diff_density_min         -6.242
_refine_diff_density_rms         0.357
####################################################################### 
# 
# 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_C60N12H49Fe2Pb8I21
_database_code_depnum_ccdc_archive 'CCDC 1902682'
_audit_update_record             
;
2019-03-12 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C60N12H49Fe2Pb8I21
_chemical_formula_sum            'C60 H49 Fe2 I21 N12 Pb8'
_chemical_formula_weight         5372.23

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'
Fe Fe 0.3463 0.8444 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   19.9674(10)
_cell_length_b                   14.5362(7)
_cell_length_c                   19.6748(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.5470(10)
_cell_angle_gamma                90.00
_cell_volume                     5063.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4685
_cell_measurement_theta_min      2.5987
_cell_measurement_theta_max      27.3516

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4628
_exptl_absorpt_coefficient_mu    19.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1086
_exptl_absorpt_correction_T_max  0.1236
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58126
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_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         1.81
_diffrn_reflns_theta_max         27.44
_reflns_number_total             11509
_reflns_number_gt                7955
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1082P)²+111.7295P] 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     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11509
_refine_ls_number_parameters     466
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.2054
_refine_ls_wR_factor_gt          0.1847
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.133
_refine_ls_shift/su_mean         0.003

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
Pb1 Pb 0.26973(4) 0.33835(5) 0.17429(5) 0.0496(2) Uani 1 1 d . . .
Pb2 Pb 0.06700(4) 0.32827(5) 0.20116(4) 0.0475(2) Uani 1 1 d . . .
Pb3 Pb 0.16737(5) 0.34534(5) -0.06883(5) 0.0534(2) Uani 1 1 d . . .
Pb4 Pb 0.37557(5) 0.31805(7) 0.41776(5) 0.0647(3) Uani 1 1 d . . .
I1 I 0.44121(6) 0.33761(7) 0.30299(6) 0.0360(2) Uani 1 1 d . . .
I2 I 0.09635(6) 0.34132(10) 0.04622(6) 0.0503(3) Uani 1 1 d . . .
I3 I 0.23443(7) 0.46706(8) 0.28039(7) 0.0443(3) Uani 1 1 d . . .
I4 I 0.29270(7) 0.19600(9) 0.04279(7) 0.0484(3) Uani 1 1 d . . .
I5 I 0.04839(8) 0.30663(9) 0.34848(7) 0.0489(3) Uani 1 1 d . . .
I6 I 0.29392(7) 0.49012(9) 0.07919(7) 0.0462(3) Uani 1 1 d . . .
I7 I -0.05016(7) 0.18711(10) 0.11075(9) 0.0561(3) Uani 1 1 d . . .
Fe1 Fe -0.27882(10) 0.34130(12) 0.31433(10) 0.0198(4) Uani 1 1 d . . .
I8 I -0.05246(8) 0.49191(9) 0.16429(9) 0.0631(4) Uani 1 1 d . . .
I9 I 0.47432(14) 0.15226(13) 0.48538(11) 0.0897(6) Uani 1 1 d . . .
I10 I 0.22003(12) 0.32116(11) -0.21315(11) 0.0792(5) Uani 1 1 d . . .
I11 I 0.5000 0.0000 0.0000 0.149(2) Uani 1 2 d S . .
N6 N -0.3586(7) 0.4312(8) 0.2700(7) 0.028(3) Uani 1 1 d . . .
N5 N -0.2940(7) 0.3447(8) 0.4045(7) 0.026(2) Uani 1 1 d . . .
N4 N -0.3593(6) 0.2548(8) 0.2578(7) 0.026(2) Uani 1 1 d . . .
N3 N -0.2025(6) 0.2472(8) 0.3516(7) 0.028(3) Uani 1 1 d . . .
N2 N -0.2006(7) 0.4301(8) 0.3711(7) 0.031(3) Uani 1 1 d . . .
N1 N -0.2596(8) 0.3422(10) 0.2268(8) 0.039(3) Uani 1 1 d . . .
C30 C -0.3523(8) 0.1623(10) 0.2563(9) 0.031(3) Uani 1 1 d . . .
H30 H -0.3063 0.1346 0.2879 0.037 Uiso 1 1 calc . . .
C16 C -0.2498(9) 0.4073(10) 0.4578(9) 0.033(3) Uani 1 1 d . . .
C25 C -0.4257(8) 0.3949(9) 0.2211(8) 0.027(3) Uani 1 1 d . . .
C20 C -0.3468(9) 0.2988(12) 0.4147(9) 0.036(3) Uani 1 1 d . . .
H20 H -0.3766 0.2561 0.3779 0.044 Uiso 1 1 calc . . .
C26 C -0.4271(7) 0.2958(10) 0.2142(7) 0.024(3) Uani 1 1 d . . .
C15 C -0.1956(9) 0.4537(10) 0.4394(9) 0.033(3) Uani 1 1 d . . .
C10 C -0.1773(9) 0.2029(11) 0.4175(11) 0.041(4) Uani 1 1 d . . .
H10 H -0.1972 0.2192 0.4503 0.049 Uiso 1 1 calc . . .
C21 C -0.3517(9) 0.5216(10) 0.2806(9) 0.037(4) Uani 1 1 d . . .
H21 H -0.3049 0.5457 0.3148 0.045 Uiso 1 1 calc . . .
C24 C -0.4880(9) 0.4527(10) 0.1792(9) 0.033(3) Uani 1 1 d . . .
H24 H -0.5340 0.4275 0.1445 0.040 Uiso 1 1 calc . . .
C27 C -0.4896(9) 0.2439(13) 0.1680(9) 0.039(4) Uani 1 1 d . . .
H27 H -0.5356 0.2728 0.1384 0.047 Uiso 1 1 calc . . .
C28 C -0.4845(10) 0.1500(11) 0.1654(10) 0.041(4) Uani 1 1 d . . .
H28 H -0.5269 0.1144 0.1363 0.049 Uiso 1 1 calc . . .
C23 C -0.4809(10) 0.5452(12) 0.1896(11) 0.043(4) Uani 1 1 d . . .
H23 H -0.5216 0.5839 0.1618 0.052 Uiso 1 1 calc . . .
C22 C -0.4114(14) 0.5813(11) 0.2426(12) 0.058(6) Uani 1 1 d . . .
H22 H -0.4054 0.6442 0.2522 0.070 Uiso 1 1 calc . . .
C9 C -0.1217(10) 0.1316(14) 0.4420(13) 0.057(5) Uani 1 1 d . . .
H9 H -0.1057 0.0998 0.4879 0.068 Uiso 1 1 calc . . .
C19 C -0.3586(10) 0.3122(16) 0.4773(10) 0.054(5) Uani 1 1 d . . .
H19 H -0.3932 0.2769 0.4852 0.064 Uiso 1 1 calc . . .
C6 C -0.1718(8) 0.2273(13) 0.3041(10) 0.042(4) Uani 1 1 d . . .
C18 C -0.3148(13) 0.3836(17) 0.5305(11) 0.062(6) Uani 1 1 d . . .
H18 H -0.3247 0.4008 0.5705 0.074 Uiso 1 1 calc . . .
C17 C -0.2592(10) 0.4249(13) 0.5207(9) 0.043(4) Uani 1 1 d . . .
H17 H -0.2270 0.4660 0.5575 0.052 Uiso 1 1 calc . . .
C11 C -0.1541(11) 0.4671(13) 0.3478(12) 0.051(5) Uani 1 1 d . . .
H11 H -0.1588 0.4520 0.2998 0.062 Uiso 1 1 calc . . .
C29 C -0.4126(10) 0.1089(10) 0.2083(11) 0.046(4) Uani 1 1 d . . .
H29 H -0.4062 0.0462 0.2041 0.055 Uiso 1 1 calc . . .
C5 C -0.2053(10) 0.2813(13) 0.2326(11) 0.046(4) Uani 1 1 d . . .
C14 C -0.1427(10) 0.5156(12) 0.4871(11) 0.048(4) Uani 1 1 d . . .
H14 H -0.1407 0.5319 0.5337 0.057 Uiso 1 1 calc . . .
C1 C -0.2918(12) 0.3945(16) 0.1647(11) 0.058(5) Uani 1 1 d . . .
H1 H -0.3292 0.4358 0.1603 0.069 Uiso 1 1 calc . . .
C7 C -0.1174(10) 0.1611(13) 0.3225(14) 0.054(5) Uani 1 1 d . . .
H7 H -0.0972 0.1486 0.2894 0.065 Uiso 1 1 calc . . .
C13 C -0.0930(11) 0.5530(13) 0.4648(13) 0.061(6) Uani 1 1 d . . .
H13 H -0.0568 0.5943 0.4972 0.073 Uiso 1 1 calc . . .
C4 C -0.1825(13) 0.2773(19) 0.1791(12) 0.069(6) Uani 1 1 d U . .
H4 H -0.1449 0.2361 0.1841 0.083 Uiso 1 1 calc . . .
C8 C -0.0931(10) 0.1142(14) 0.3889(14) 0.058(6) Uani 1 1 d . . .
H8 H -0.0565 0.0690 0.4003 0.069 Uiso 1 1 calc . . .
C12 C -0.0952(12) 0.5314(14) 0.3970(16) 0.067(6) Uani 1 1 d . . .
H12 H -0.0609 0.5563 0.3824 0.081 Uiso 1 1 calc . . .
C2 C -0.2721(16) 0.390(2) 0.1075(12) 0.082(8) Uani 1 1 d . . .
H2 H -0.2974 0.4242 0.0630 0.098 Uiso 1 1 calc . . .
C3 C -0.2141(17) 0.333(2) 0.1175(16) 0.087(8) Uani 1 1 d U . .
H3 H -0.1960 0.3327 0.0816 0.104 Uiso 1 1 calc . . .


_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 I6 3.0720(14) . ?
Pb1 I3 3.1171(13) . ?
Pb1 I1 3.1807(13) . ?
Pb1 I2 3.2043(14) . ?
Pb2 I7 2.9997(15) . ?
Pb2 I5 3.1041(14) . ?
Pb2 I8 3.2052(16) . ?
Pb2 I2 3.3652(13) . ?
Pb3 I5 3.0976(15) 4_565 ?
Pb3 I2 3.1792(14) . ?
Pb3 I8 3.2253(15) 3_565 ?
Pb3 I4 3.2733(14) . ?
Pb4 I9 3.007(2) . ?
Pb4 I1 3.1043(14) . ?
I5 Pb3 3.0976(15) 4_566 ?
Fe1 N3 1.922(12) . ?
Fe1 N6 1.929(12) . ?
Fe1 N1 1.929(13) . ?
Fe1 N5 1.933(12) . ?
Fe1 N2 1.934(12) . ?
Fe1 N4 1.935(11) . ?
I8 Pb3 3.2254(15) 3_565 ?
N6 C21 1.328(18) . ?
N6 C25 1.343(18) . ?
N5 C20 1.339(19) . ?
N5 C16 1.361(19) . ?
N4 C30 1.353(18) . ?
N4 C26 1.361(17) . ?
N3 C10 1.32(2) . ?
N3 C6 1.36(2) . ?
N2 C11 1.33(2) . ?
N2 C15 1.34(2) . ?
N1 C1 1.33(3) . ?
N1 C5 1.36(2) . ?
C30 C29 1.38(2) . ?
C30 H30 0.9300 . ?
C16 C17 1.36(2) . ?
C16 C15 1.46(2) . ?
C25 C24 1.41(2) . ?
C25 C26 1.446(19) . ?
C20 C19 1.37(2) . ?
C20 H20 0.9300 . ?
C26 C27 1.38(2) . ?
C15 C14 1.37(2) . ?
C10 C9 1.43(2) . ?
C10 H10 0.9299 . ?
C21 C22 1.38(3) . ?
C21 H21 0.9300 . ?
C24 C23 1.36(2) . ?
C24 H24 0.9299 . ?
C27 C28 1.37(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.42(2) . ?
C28 H28 0.9300 . ?
C23 C22 1.40(3) . ?
C23 H23 0.9300 . ?
C22 H22 0.9300 . ?
C9 C8 1.43(3) . ?
C9 H9 0.9301 . ?
C19 C18 1.45(3) . ?
C19 H19 0.9300 . ?
C6 C7 1.37(3) . ?
C6 C5 1.47(3) . ?
C18 C17 1.35(3) . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
C11 C12 1.46(3) . ?
C11 H11 0.9300 . ?
C29 H29 0.9300 . ?
C5 C4 1.33(2) . ?
C14 C13 1.37(3) . ?
C14 H14 0.9300 . ?
C1 C2 1.35(3) . ?
C1 H1 0.9301 . ?
C7 C8 1.35(3) . ?
C7 H7 0.9300 . ?
C13 C12 1.35(3) . ?
C13 H13 0.9299 . ?
C4 C3 1.35(4) . ?
C4 H4 0.9302 . ?
C8 H8 0.9300 . ?
C12 H12 0.9300 . ?
C2 C3 1.36(4) . ?
C2 H2 0.9302 . ?
C3 H3 0.9295 . ?

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 Pb1 I3 97.17(4) . . ?
I6 Pb1 I1 94.17(3) . . ?
I3 Pb1 I1 87.85(4) . . ?
I6 Pb1 I2 85.89(4) . . ?
I3 Pb1 I2 91.25(4) . . ?
I1 Pb1 I2 179.10(4) . . ?
I7 Pb2 I5 94.99(4) . . ?
I7 Pb2 I8 94.52(4) . . ?
I5 Pb2 I8 83.60(4) . . ?
I7 Pb2 I2 85.19(4) . . ?
I5 Pb2 I2 176.21(4) . . ?
I8 Pb2 I2 100.16(4) . . ?
I5 Pb3 I2 82.79(4) 4_565 . ?
I5 Pb3 I8 92.93(4) 4_565 3_565 ?
I2 Pb3 I8 89.81(4) . 3_565 ?
I5 Pb3 I4 92.41(4) 4_565 . ?
I2 Pb3 I4 87.96(4) . . ?
I8 Pb3 I4 173.91(5) 3_565 . ?
I9 Pb4 I1 89.09(5) . . ?
Pb4 I1 Pb1 85.30(3) . . ?
Pb3 I2 Pb1 83.38(3) . . ?
Pb3 I2 Pb2 165.44(5) . . ?
Pb1 I2 Pb2 82.20(3) . . ?
Pb3 I5 Pb2 99.72(4) 4_566 . ?
N3 Fe1 N6 175.9(5) . . ?
N3 Fe1 N1 84.0(6) . . ?
N6 Fe1 N1 93.2(6) . . ?
N3 Fe1 N5 95.8(5) . . ?
N6 Fe1 N5 87.1(5) . . ?
N1 Fe1 N5 177.2(5) . . ?
N3 Fe1 N2 88.2(5) . . ?
N6 Fe1 N2 95.0(5) . . ?
N1 Fe1 N2 94.0(6) . . ?
N5 Fe1 N2 83.2(5) . . ?
N3 Fe1 N4 93.3(5) . . ?
N6 Fe1 N4 83.5(5) . . ?
N1 Fe1 N4 86.9(5) . . ?
N5 Fe1 N4 95.9(5) . . ?
N2 Fe1 N4 178.3(5) . . ?
Pb2 I8 Pb3 158.54(6) . 3_565 ?
C21 N6 C25 119.9(13) . . ?
C21 N6 Fe1 126.5(11) . . ?
C25 N6 Fe1 113.5(9) . . ?
C20 N5 C16 119.4(13) . . ?
C20 N5 Fe1 126.5(10) . . ?
C16 N5 Fe1 113.8(10) . . ?
C30 N4 C26 120.2(12) . . ?
C30 N4 Fe1 126.3(10) . . ?
C26 N4 Fe1 113.5(9) . . ?
C10 N3 C6 118.8(14) . . ?
C10 N3 Fe1 126.5(10) . . ?
C6 N3 Fe1 114.7(12) . . ?
C11 N2 C15 120.2(14) . . ?
C11 N2 Fe1 125.4(12) . . ?
C15 N2 Fe1 114.5(10) . . ?
C1 N1 C5 118.6(16) . . ?
C1 N1 Fe1 127.9(14) . . ?
C5 N1 Fe1 113.5(12) . . ?
N4 C30 C29 120.7(14) . . ?
N4 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C17 C16 N5 121.0(16) . . ?
C17 C16 C15 124.8(15) . . ?
N5 C16 C15 114.2(13) . . ?
N6 C25 C24 120.1(13) . . ?
N6 C25 C26 115.4(12) . . ?
C24 C25 C26 124.5(13) . . ?
N5 C20 C19 122.6(16) . . ?
N5 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
N4 C26 C27 120.6(14) . . ?
N4 C26 C25 113.9(12) . . ?
C27 C26 C25 125.4(13) . . ?
N2 C15 C14 121.8(16) . . ?
N2 C15 C16 114.2(13) . . ?
C14 C15 C16 123.9(16) . . ?
N3 C10 C9 124.5(17) . . ?
N3 C10 H10 117.7 . . ?
C9 C10 H10 117.8 . . ?
N6 C21 C22 122.3(15) . . ?
N6 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C23 C24 C25 120.1(15) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C28 C27 C26 120.6(15) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 118.0(14) . . ?
C27 C28 H28 121.0 . . ?
C29 C28 H28 121.0 . . ?
C24 C23 C22 118.8(15) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C21 C22 C23 118.7(15) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.6 . . ?
C8 C9 C10 113(2) . . ?
C8 C9 H9 123.4 . . ?
C10 C9 H9 123.4 . . ?
C20 C19 C18 117.1(17) . . ?
C20 C19 H19 121.5 . . ?
C18 C19 H19 121.5 . . ?
N3 C6 C7 121.4(19) . . ?
N3 C6 C5 113.1(15) . . ?
C7 C6 C5 125.5(17) . . ?
C17 C18 C19 118.4(15) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C18 C17 C16 121.0(16) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
N2 C11 C12 120.4(19) . . ?
N2 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C30 C29 C28 119.6(14) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C4 C5 N1 121(2) . . ?
C4 C5 C6 124(2) . . ?
N1 C5 C6 114.7(15) . . ?
C13 C14 C15 118.9(18) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
N1 C1 C2 122(2) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C8 C7 C6 119.9(18) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.0 . . ?
C12 C13 C14 121.8(17) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C5 C4 C3 120(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.1 . . ?
C7 C8 C9 122.2(17) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C13 C12 C11 116.9(19) . . ?
C13 C12 H12 121.6 . . ?
C11 C12 H12 121.6 . . ?
C1 C2 C3 118(2) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C4 C3 C2 120(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         5.600
_refine_diff_density_min         -6.725
_refine_diff_density_rms         0.372
####################################################################### 
# 
# 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_C60N12H49Mn2Pb8I21
_database_code_depnum_ccdc_archive 'CCDC 1902174'
loop_
_audit_author_name
_audit_author_address
'Xiao-Wu Lei'
;CCDC
China
;
_audit_update_record             
;
2019-03-10 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C60N12H49Mn2Pb8I21
_chemical_formula_sum            'C60 H49 I21 Mn2 N12 Pb8'
_chemical_formula_weight         5370.41

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'
Mn Mn 0.3368 0.7283 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   19.9782(14)
_cell_length_b                   14.5401(10)
_cell_length_c                   19.6821(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.5430(10)
_cell_angle_gamma                90.00
_cell_volume                     5069.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5168
_cell_measurement_theta_min      2.1589
_cell_measurement_theta_max      27.3156

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4624
_exptl_absorpt_coefficient_mu    19.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1090
_exptl_absorpt_correction_T_max  0.1240
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58296
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_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         1.81
_diffrn_reflns_theta_max         27.55
_reflns_number_total             11591
_reflns_number_gt                7611
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1123P)²+93.8428P] 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     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11591
_refine_ls_number_parameters     466
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_ref         0.2088
_refine_ls_wR_factor_gt          0.1822
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.26979(4) 0.33824(5) 0.17435(5) 0.0506(2) Uani 1 1 d . . .
Pb2 Pb 0.06699(4) 0.32816(5) 0.20109(4) 0.0483(2) Uani 1 1 d . . .
Pb3 Pb 0.16739(5) 0.34529(6) -0.06882(5) 0.0540(2) Uani 1 1 d . . .
Pb4 Pb 0.37552(5) 0.31792(7) 0.41778(5) 0.0655(3) Uani 1 1 d . . .
I11 I 0.44119(6) 0.33757(7) 0.30294(6) 0.0366(2) Uani 1 1 d . . .
I1 I 0.09630(7) 0.34111(10) 0.04620(7) 0.0512(3) Uani 1 1 d . . .
I2 I 0.04840(8) 0.30675(9) 0.34844(7) 0.0493(3) Uani 1 1 d . . .
I3 I 0.29274(7) 0.19606(9) 0.04267(7) 0.0488(3) Uani 1 1 d . . .
I4 I 0.23432(7) 0.46708(8) 0.28026(7) 0.0449(3) Uani 1 1 d . . .
I5 I 0.29385(7) 0.49016(9) 0.07916(7) 0.0464(3) Uani 1 1 d . . .
I6 I -0.05026(7) 0.18714(10) 0.11078(9) 0.0569(4) Uani 1 1 d . . .
Mn1 Mn 0.72128(10) 0.34127(13) 0.31439(11) 0.0174(4) Uani 1 1 d . . .
I7 I -0.05233(8) 0.49199(10) 0.16434(9) 0.0640(4) Uani 1 1 d . . .
I8 I 0.47418(14) 0.15227(13) 0.48522(11) 0.0904(6) Uani 1 1 d . . .
I9 I 0.21972(12) 0.17865(11) 0.28657(11) 0.0793(5) Uani 1 1 d . . .
I10 I 0.5000 0.5000 0.5000 0.152(2) Uani 1 2 d S . .
N6 N 0.6417(7) 0.4318(8) 0.2702(7) 0.028(3) Uani 1 1 d . . .
N5 N 0.6402(7) 0.2548(8) 0.2576(7) 0.027(3) Uani 1 1 d . . .
N4 N 0.7060(7) 0.3454(8) 0.4044(7) 0.028(3) Uani 1 1 d . . .
N3 N 0.7976(6) 0.2475(8) 0.3513(7) 0.029(3) Uani 1 1 d . . .
N2 N 0.7988(7) 0.4300(8) 0.3713(8) 0.035(3) Uani 1 1 d . . .
N1 N 0.7405(8) 0.3415(9) 0.2266(8) 0.036(3) Uani 1 1 d . . .
C21 C 0.6464(8) 0.1622(10) 0.2552(10) 0.035(4) Uani 1 1 d . . .
H21 H 0.6922 0.1343 0.2871 0.042 Uiso 1 1 calc . . .
C6 C 0.7500(8) 0.4074(11) 0.4581(9) 0.033(3) Uani 1 1 d . . .
C30 C 0.6475(9) 0.5231(11) 0.2813(10) 0.039(4) Uani 1 1 d . . .
H30 H 0.6936 0.5475 0.3167 0.047 Uiso 1 1 calc . . .
C10 C 0.6520(9) 0.2994(12) 0.4133(9) 0.037(4) Uani 1 1 d . . .
H10 H 0.6213 0.2580 0.3759 0.045 Uiso 1 1 calc . . .
C26 C 0.5747(8) 0.3952(9) 0.2206(8) 0.026(3) Uani 1 1 d . . .
C27 C 0.5125(9) 0.4536(12) 0.1793(9) 0.037(4) Uani 1 1 d . . .
H27 H 0.4663 0.4284 0.1450 0.045 Uiso 1 1 calc . . .
C25 C 0.5727(8) 0.2948(10) 0.2140(8) 0.027(3) Uani 1 1 d . . .
C28 C 0.5193(9) 0.5448(12) 0.1889(10) 0.040(4) Uani 1 1 d . . .
H28 H 0.4786 0.5832 0.1603 0.048 Uiso 1 1 calc . . .
C24 C 0.5095(9) 0.2437(13) 0.1674(9) 0.041(4) Uani 1 1 d . . .
H24 H 0.4634 0.2723 0.1377 0.049 Uiso 1 1 calc . . .
C29 C 0.5886(13) 0.5818(11) 0.2426(12) 0.054(5) Uani 1 1 d . . .
H29 H 0.5942 0.6448 0.2516 0.065 Uiso 1 1 calc . . .
C5 C 0.8044(9) 0.4528(11) 0.4398(10) 0.037(4) Uani 1 1 d . . .
C23 C 0.5161(10) 0.1501(11) 0.1662(11) 0.043(4) Uani 1 1 d . . .
H23 H 0.4736 0.1141 0.1384 0.051 Uiso 1 1 calc . . .
C11 C 0.8223(10) 0.2020(12) 0.4170(11) 0.042(4) Uani 1 1 d . . .
H11 H 0.8018 0.2174 0.4494 0.051 Uiso 1 1 calc . . .
C15 C 0.8278(8) 0.2278(13) 0.3035(10) 0.041(4) Uani 1 1 d . . .
C8 C 0.6854(13) 0.3801(16) 0.5307(11) 0.058(5) Uani 1 1 d . . .
H8 H 0.6774 0.3940 0.5724 0.069 Uiso 1 1 calc . . .
C22 C 0.5869(9) 0.1088(10) 0.2068(11) 0.046(5) Uani 1 1 d . . .
H22 H 0.5934 0.0464 0.2011 0.055 Uiso 1 1 calc . . .
C12 C 0.8782(11) 0.1309(13) 0.4414(14) 0.066(7) Uani 1 1 d . . .
H12 H 0.8935 0.0987 0.4871 0.080 Uiso 1 1 calc . . .
C9 C 0.6415(12) 0.3129(17) 0.4777(11) 0.059(6) Uani 1 1 d . . .
H9 H 0.6064 0.2785 0.4854 0.071 Uiso 1 1 calc . . .
C20 C 0.7075(12) 0.3956(18) 0.1641(11) 0.065(6) Uani 1 1 d . . .
H20 H 0.6697 0.4367 0.1586 0.078 Uiso 1 1 calc . . .
C4 C 0.8569(10) 0.5165(12) 0.4862(11) 0.046(4) Uani 1 1 d . . .
H4 H 0.8581 0.5335 0.5323 0.055 Uiso 1 1 calc . . .
C14 C 0.8842(10) 0.1623(13) 0.3237(14) 0.053(6) Uani 1 1 d . . .
H14 H 0.9058 0.1514 0.2915 0.064 Uiso 1 1 calc . . .
C1 C 0.8471(12) 0.4654(13) 0.3479(14) 0.059(5) Uani 1 1 d . . .
H1 H 0.8433 0.4488 0.3006 0.071 Uiso 1 1 calc . . .
C7 C 0.7401(11) 0.4248(14) 0.5206(10) 0.052(5) Uani 1 1 d . . .
H7 H 0.7708 0.4675 0.5567 0.062 Uiso 1 1 calc . . .
C16 C 0.7949(10) 0.2825(13) 0.2327(11) 0.043(4) Uani 1 1 d . . .
C18 C 0.7848(16) 0.332(2) 0.1152(16) 0.085(8) Uani 1 1 d U . .
H18 H 0.7997 0.3298 0.0770 0.102 Uiso 1 1 calc . . .
C19 C 0.7302(17) 0.389(2) 0.1097(13) 0.089(10) Uani 1 1 d . . .
H19 H 0.7067 0.4255 0.0663 0.107 Uiso 1 1 calc . . .
C17 C 0.8184(14) 0.277(2) 0.1788(14) 0.076(7) Uani 1 1 d U . .
H17 H 0.8569 0.2373 0.1847 0.092 Uiso 1 1 calc . . .
C3 C 0.9076(11) 0.5554(14) 0.4652(13) 0.058(5) Uani 1 1 d . . .
H3 H 0.9428 0.5982 0.4968 0.070 Uiso 1 1 calc . . .
C13 C 0.9082(10) 0.1139(14) 0.3897(13) 0.052(5) Uani 1 1 d . . .
H13 H 0.9449 0.0687 0.4014 0.063 Uiso 1 1 calc . . .
C2 C 0.9054(12) 0.5301(16) 0.3972(16) 0.070(7) Uani 1 1 d . . .
H2 H 0.9403 0.5535 0.3827 0.084 Uiso 1 1 calc . . .


_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 I5 3.0747(15) . ?
Pb1 I4 3.1182(14) . ?
Pb1 I11 3.1806(13) . ?
Pb1 I1 3.2080(14) . ?
Pb2 I6 3.0000(15) . ?
Pb2 I2 3.1051(14) . ?
Pb2 I7 3.2070(16) . ?
Pb2 I1 3.3651(14) . ?
Pb3 I2 3.1000(15) 4_565 ?
Pb3 I1 3.1809(14) . ?
Pb3 I7 3.2279(16) 3_565 ?
Pb3 I3 3.2731(15) . ?
Pb4 I8 3.005(2) . ?
Pb4 I11 3.1071(14) . ?
I2 Pb3 3.1000(15) 4_566 ?
Mn1 N3 1.920(12) . ?
Mn1 N2 1.927(12) . ?
Mn1 N4 1.932(12) . ?
Mn1 N6 1.933(12) . ?
Mn1 N1 1.935(13) . ?
Mn1 N5 1.944(12) . ?
I7 Pb3 3.2280(16) 3_565 ?
N6 C30 1.343(19) . ?
N6 C26 1.349(18) . ?
N5 C25 1.350(18) . ?
N5 C21 1.354(19) . ?
N4 C10 1.35(2) . ?
N4 C6 1.359(19) . ?
N3 C11 1.33(2) . ?
N3 C15 1.36(2) . ?
N2 C5 1.34(2) . ?
N2 C1 1.35(2) . ?
N1 C16 1.34(2) . ?
N1 C20 1.35(2) . ?
C21 C22 1.37(2) . ?
C21 H21 0.9300 . ?
C6 C7 1.35(2) . ?
C6 C5 1.45(2) . ?
C30 C29 1.37(2) . ?
C30 H30 0.9300 . ?
C10 C9 1.39(2) . ?
C10 H10 0.9300 . ?
C26 C27 1.41(2) . ?
C26 C25 1.46(2) . ?
C27 C28 1.34(2) . ?
C27 H27 0.9300 . ?
C25 C24 1.39(2) . ?
C28 C29 1.40(3) . ?
C28 H28 0.9300 . ?
C24 C23 1.37(2) . ?
C24 H24 0.9300 . ?
C29 H29 0.9300 . ?
C5 C4 1.38(2) . ?
C23 C22 1.40(2) . ?
C23 H23 0.9300 . ?
C11 C12 1.43(3) . ?
C11 H11 0.9300 . ?
C15 C14 1.39(3) . ?
C15 C16 1.47(3) . ?
C8 C7 1.36(3) . ?
C8 C9 1.40(3) . ?
C8 H8 0.9300 . ?
C22 H22 0.9300 . ?
C12 C13 1.42(3) . ?
C12 H12 0.9300 . ?
C9 H9 0.9300 . ?
C20 C19 1.35(3) . ?
C20 H20 0.9300 . ?
C4 C3 1.38(3) . ?
C4 H4 0.9300 . ?
C14 C13 1.36(3) . ?
C14 H14 0.9300 . ?
C1 C2 1.46(3) . ?
C1 H1 0.9300 . ?
C7 H7 0.9300 . ?
C16 C17 1.35(3) . ?
C18 C19 1.33(4) . ?
C18 C17 1.37(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C17 H17 0.9300 . ?
C3 C2 1.37(3) . ?
C3 H3 0.9300 . ?
C13 H13 0.9300 . ?
C2 H2 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I5 Pb1 I4 97.10(4) . . ?
I5 Pb1 I11 94.18(4) . . ?
I4 Pb1 I11 87.92(4) . . ?
I5 Pb1 I1 85.87(4) . . ?
I4 Pb1 I1 91.20(4) . . ?
I11 Pb1 I1 179.12(4) . . ?
I6 Pb2 I2 95.00(4) . . ?
I6 Pb2 I7 94.52(4) . . ?
I2 Pb2 I7 83.55(4) . . ?
I6 Pb2 I1 85.23(4) . . ?
I2 Pb2 I1 176.24(4) . . ?
I7 Pb2 I1 100.18(4) . . ?
I2 Pb3 I1 82.76(4) 4_565 . ?
I2 Pb3 I7 92.88(4) 4_565 3_565 ?
I1 Pb3 I7 89.80(4) . 3_565 ?
I2 Pb3 I3 92.44(4) 4_565 . ?
I1 Pb3 I3 88.00(4) . . ?
I7 Pb3 I3 173.95(5) 3_565 . ?
I8 Pb4 I11 89.07(5) . . ?
Pb4 I11 Pb1 85.28(4) . . ?
Pb3 I1 Pb1 83.35(3) . . ?
Pb3 I1 Pb2 165.43(5) . . ?
Pb1 I1 Pb2 82.20(3) . . ?
Pb3 I2 Pb2 99.69(4) 4_566 . ?
N3 Mn1 N2 88.4(5) . . ?
N3 Mn1 N4 96.3(5) . . ?
N2 Mn1 N4 82.6(6) . . ?
N3 Mn1 N6 176.0(5) . . ?
N2 Mn1 N6 94.5(5) . . ?
N4 Mn1 N6 86.9(5) . . ?
N3 Mn1 N1 83.6(6) . . ?
N2 Mn1 N1 94.6(6) . . ?
N4 Mn1 N1 177.2(5) . . ?
N6 Mn1 N1 93.4(6) . . ?
N3 Mn1 N5 93.6(5) . . ?
N2 Mn1 N5 177.7(5) . . ?
N4 Mn1 N5 96.0(5) . . ?
N6 Mn1 N5 83.6(5) . . ?
N1 Mn1 N5 86.8(5) . . ?
Pb2 I7 Pb3 158.54(6) . 3_565 ?
C30 N6 C26 119.3(13) . . ?
C30 N6 Mn1 127.5(11) . . ?
C26 N6 Mn1 113.1(9) . . ?
C25 N5 C21 119.2(13) . . ?
C25 N5 Mn1 114.1(10) . . ?
C21 N5 Mn1 126.7(10) . . ?
C10 N4 C6 119.7(13) . . ?
C10 N4 Mn1 125.5(11) . . ?
C6 N4 Mn1 114.5(10) . . ?
C11 N3 C15 119.0(14) . . ?
C11 N3 Mn1 126.5(11) . . ?
C15 N3 Mn1 114.6(12) . . ?
C5 N2 C1 120.6(15) . . ?
C5 N2 Mn1 114.9(10) . . ?
C1 N2 Mn1 124.5(13) . . ?
C16 N1 C20 119.2(17) . . ?
C16 N1 Mn1 113.9(12) . . ?
C20 N1 Mn1 126.9(14) . . ?
N5 C21 C22 121.6(14) . . ?
N5 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C7 C6 N4 121.2(16) . . ?
C7 C6 C5 125.4(16) . . ?
N4 C6 C5 113.4(14) . . ?
N6 C30 C29 122.6(16) . . ?
N6 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
N4 C10 C9 121.1(17) . . ?
N4 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
N6 C26 C27 119.7(13) . . ?
N6 C26 C25 115.7(12) . . ?
C27 C26 C25 124.6(13) . . ?
C28 C27 C26 120.7(15) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
N5 C25 C24 121.7(15) . . ?
N5 C25 C26 113.4(12) . . ?
C24 C25 C26 124.9(14) . . ?
C27 C28 C29 119.1(15) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C23 C24 C25 118.6(15) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C30 C29 C28 118.5(15) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
N2 C5 C4 121.0(16) . . ?
N2 C5 C6 114.4(13) . . ?
C4 C5 C6 124.6(17) . . ?
C24 C23 C22 119.9(15) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
N3 C11 C12 124.5(19) . . ?
N3 C11 H11 117.7 . . ?
C12 C11 H11 117.7 . . ?
N3 C15 C14 120.5(18) . . ?
N3 C15 C16 113.2(15) . . ?
C14 C15 C16 126.2(17) . . ?
C7 C8 C9 119.5(17) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C21 C22 C23 118.5(14) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C13 C12 C11 114(2) . . ?
C13 C12 H12 123.0 . . ?
C11 C12 H12 123.0 . . ?
C10 C9 C8 118.0(19) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
C19 C20 N1 119(3) . . ?
C19 C20 H20 120.6 . . ?
N1 C20 H20 120.6 . . ?
C3 C4 C5 121.0(19) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C13 C14 C15 120.7(18) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
N2 C1 C2 120(2) . . ?
N2 C1 H1 120.2 . . ?
C2 C1 H1 120.2 . . ?
C6 C7 C8 120.4(17) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
N1 C16 C17 122(2) . . ?
N1 C16 C15 114.7(15) . . ?
C17 C16 C15 123(2) . . ?
C19 C18 C17 118(2) . . ?
C19 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
C18 C19 C20 123(3) . . ?
C18 C19 H19 118.5 . . ?
C20 C19 H19 118.5 . . ?
C16 C17 C18 119(2) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C2 C3 C4 119.2(17) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C14 C13 C12 121.2(18) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C3 C2 C1 118.5(18) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         5.440
_refine_diff_density_min         -6.006
_refine_diff_density_rms         0.360
