# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_C30N6H24ZnAgPb2I7
_database_code_depnum_ccdc_archive 'CCDC 1478319'
_audit_update_record             
;
2017-05-04 deposited with the CCDC.
2017-06-16 downloaded from the CCDC.
;
#================================================ 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C30N6H24ZnAgPb2I7
_chemical_formula_sum            'C30 H24 Ag I7 N6 Pb2 Zn'
_chemical_formula_weight         1944.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Zn Zn 0.2839 1.4301 '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                   13.3822(7)
_cell_length_b                   13.6064(7)
_cell_length_c                   25.1718(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.193(2)
_cell_angle_gamma                90.00
_cell_volume                     4328.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      24.24

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3431
_exptl_absorpt_coefficient_mu    13.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4055
_exptl_absorpt_correction_T_max  0.5460
_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 SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49674
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         27.51
_reflns_number_total             9914
_reflns_number_gt                7195
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_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)+(0.0396P)²+8.5756P] 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         9914
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0897
_refine_ls_wR_factor_gt          0.0811
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
Zn1 Zn -0.07913(7) -0.04733(6) -0.19672(3) 0.03291(19) Uani 1 1 d . . .
N1 N -0.1667(5) -0.1820(4) -0.2194(3) 0.0383(15) Uani 1 1 d . . .
N2 N -0.0410(5) -0.1227(5) -0.1186(3) 0.0384(15) Uani 1 1 d . . .
N3 N -0.2095(5) 0.0312(5) -0.1834(3) 0.0381(15) Uani 1 1 d . . .
N4 N -0.0080(5) 0.0900(4) -0.1590(3) 0.0385(15) Uani 1 1 d . . .
N5 N -0.1027(5) 0.0033(4) -0.2806(3) 0.0362(14) Uani 1 1 d . . .
N6 N 0.0618(5) -0.0959(5) -0.2138(3) 0.0391(15) Uani 1 1 d . . .
C1 C -0.2332(7) -0.2057(6) -0.2708(4) 0.051(2) Uani 1 1 d . . .
H1 H -0.2352 -0.1656 -0.3010 0.061 Uiso 1 1 calc R . .
C2 C -0.2982(8) -0.2863(7) -0.2805(5) 0.064(3) Uani 1 1 d . . .
H2 H -0.3437 -0.3009 -0.3165 0.077 Uiso 1 1 calc R . .
C3 C -0.2937(9) -0.3448(7) -0.2352(5) 0.076(3) Uani 1 1 d . . .
H3 H -0.3367 -0.4001 -0.2404 0.091 Uiso 1 1 calc R . .
C4 C -0.2266(8) -0.3226(7) -0.1826(5) 0.066(3) Uani 1 1 d . . .
H4 H -0.2236 -0.3618 -0.1519 0.079 Uiso 1 1 calc R . .
C5 C -0.1640(6) -0.2409(5) -0.1764(4) 0.0421(19) Uani 1 1 d . . .
C6 C -0.0871(6) -0.2110(6) -0.1206(3) 0.0373(17) Uani 1 1 d . . .
C7 C -0.0635(8) -0.2702(6) -0.0740(4) 0.056(2) Uani 1 1 d . . .
H7 H -0.0960 -0.3311 -0.0759 0.067 Uiso 1 1 calc R . .
C8 C 0.0092(8) -0.2382(7) -0.0243(4) 0.060(3) Uani 1 1 d . . .
H8 H 0.0282 -0.2788 0.0072 0.072 Uiso 1 1 calc R . .
C9 C 0.0523(7) -0.1486(7) -0.0213(3) 0.051(2) Uani 1 1 d . . .
H9 H 0.0988 -0.1250 0.0125 0.061 Uiso 1 1 calc R . .
C10 C 0.0264(7) -0.0923(7) -0.0693(4) 0.048(2) Uani 1 1 d . . .
H10 H 0.0570 -0.0305 -0.0674 0.057 Uiso 1 1 calc R . .
C11 C -0.3068(7) -0.0048(6) -0.1935(4) 0.048(2) Uani 1 1 d . . .
H11 H -0.3233 -0.0656 -0.2110 0.058 Uiso 1 1 calc R . .
C12 C -0.3831(7) 0.0444(7) -0.1791(4) 0.058(2) Uani 1 1 d . . .
H12 H -0.4512 0.0191 -0.1880 0.070 Uiso 1 1 calc R . .
C13 C -0.3567(8) 0.1313(7) -0.1513(4) 0.062(3) Uani 1 1 d . . .
H13 H -0.4062 0.1646 -0.1394 0.074 Uiso 1 1 calc R . .
C14 C -0.2582(7) 0.1700(7) -0.1409(4) 0.053(2) Uani 1 1 d . . .
H14 H -0.2410 0.2308 -0.1234 0.064 Uiso 1 1 calc R . .
C15 C -0.1837(6) 0.1171(5) -0.1567(3) 0.0357(17) Uani 1 1 d . . .
C16 C -0.0745(6) 0.1519(5) -0.1456(3) 0.0359(17) Uani 1 1 d . . .
C17 C -0.0358(8) 0.2430(6) -0.1202(3) 0.050(2) Uani 1 1 d . . .
H17 H -0.0807 0.2872 -0.1112 0.061 Uiso 1 1 calc R . .
C18 C 0.0688(8) 0.2650(7) -0.1091(4) 0.061(3) Uani 1 1 d . . .
H18 H 0.0952 0.3245 -0.0920 0.073 Uiso 1 1 calc R . .
C19 C 0.1344(7) 0.2014(7) -0.1225(4) 0.054(2) Uani 1 1 d . . .
H19 H 0.2056 0.2161 -0.1148 0.064 Uiso 1 1 calc R . .
C20 C 0.0929(7) 0.1153(6) -0.1476(4) 0.049(2) Uani 1 1 d . . .
H20 H 0.1375 0.0717 -0.1574 0.058 Uiso 1 1 calc R . .
C21 C -0.1894(7) 0.0524(6) -0.3122(3) 0.047(2) Uani 1 1 d . . .
H21 H -0.2443 0.0619 -0.2977 0.056 Uiso 1 1 calc R . .
C22 C -0.2003(7) 0.0887(6) -0.3642(3) 0.050(2) Uani 1 1 d . . .
H22 H -0.2618 0.1211 -0.3853 0.060 Uiso 1 1 calc R . .
C23 C -0.1178(8) 0.0761(7) -0.3846(4) 0.059(2) Uani 1 1 d . . .
H23 H -0.1217 0.1008 -0.4197 0.070 Uiso 1 1 calc R . .
C24 C -0.0299(7) 0.0268(7) -0.3525(4) 0.053(2) Uani 1 1 d . . .
H24 H 0.0259 0.0170 -0.3663 0.063 Uiso 1 1 calc R . .
C25 C -0.0225(6) -0.0092(5) -0.2996(3) 0.0372(17) Uani 1 1 d . . .
C26 C 0.0689(6) -0.0653(6) -0.2637(3) 0.0375(17) Uani 1 1 d . . .
C27 C 0.1589(7) -0.0863(7) -0.2772(4) 0.053(2) Uani 1 1 d . . .
H27 H 0.1651 -0.0633 -0.3108 0.064 Uiso 1 1 calc R . .
C28 C 0.2388(8) -0.1408(7) -0.2413(4) 0.061(3) Uani 1 1 d . . .
H28 H 0.2985 -0.1564 -0.2508 0.073 Uiso 1 1 calc R . .
C29 C 0.2303(6) -0.1713(7) -0.1925(4) 0.053(2) Uani 1 1 d . . .
H29 H 0.2841 -0.2081 -0.1676 0.063 Uiso 1 1 calc R . .
C30 C 0.1419(7) -0.1481(6) -0.1795(4) 0.052(2) Uani 1 1 d . . .
H30 H 0.1371 -0.1695 -0.1454 0.062 Uiso 1 1 calc R . .
Pb1 Pb 0.59676(2) -0.53603(2) -0.068968(14) 0.04240(9) Uani 1 1 d . . .
Pb2 Pb 0.55298(3) -0.19999(2) -0.022333(15) 0.04529(9) Uani 1 1 d . . .
I1 I 0.53830(6) -0.60864(5) -0.18547(3) 0.06642(19) Uani 1 1 d . . .
I2 I 0.51232(5) -0.32499(5) -0.12842(3) 0.06084(17) Uani 1 1 d . . .
I3 I 0.75835(4) -0.09668(4) -0.03191(3) 0.05148(15) Uani 1 1 d . . .
I4 I 0.83072(4) -0.52915(4) -0.05478(2) 0.04922(14) Uani 1 1 d . . .
I5 I 0.64009(4) -0.38219(4) 0.05277(2) 0.04950(14) Uani 1 1 d . . .
I6 I 0.67371(4) -0.75205(4) 0.00338(2) 0.04288(13) Uani 1 1 d . . .
I7 I 0.58463(4) -0.01923(4) 0.08925(2) 0.05000(14) Uani 1 1 d . . .
Ag1 Ag 0.63223(6) -0.95211(5) -0.01267(4) 0.0694(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.125(6) . ?
Zn1 N5 2.144(6) . ?
Zn1 N1 2.149(6) . ?
Zn1 N3 2.163(6) . ?
Zn1 N4 2.169(6) . ?
Zn1 N6 2.172(6) . ?
N1 C5 1.338(9) . ?
N1 C1 1.345(10) . ?
N2 C10 1.338(10) . ?
N2 C6 1.344(10) . ?
N3 C11 1.335(10) . ?
N3 C15 1.337(9) . ?
N4 C20 1.330(10) . ?
N4 C16 1.346(9) . ?
N5 C25 1.321(9) . ?
N5 C21 1.348(10) . ?
N6 C30 1.338(10) . ?
N6 C26 1.355(9) . ?
C1 C2 1.371(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.376(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.367(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.500(11) . ?
C6 C7 1.372(11) . ?
C7 C8 1.378(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.342(13) . ?
C8 H8 0.9300 . ?
C9 C10 1.375(11) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.365(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.360(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.362(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.389(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.473(11) . ?
C16 C17 1.413(10) . ?
C17 C18 1.367(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.352(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.360(12) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.363(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.372(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.364(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.393(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.473(11) . ?
C26 C27 1.385(11) . ?
C27 C28 1.369(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.337(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.363(11) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
Pb1 I1 2.9461(7) . ?
Pb1 I4 3.0337(6) . ?
Pb1 I2 3.2635(7) . ?
Pb1 I6 3.4327(6) . ?
Pb1 I5 3.5072(7) 3_645 ?
Pb1 I5 3.5973(7) . ?
Pb2 I2 3.0601(7) . ?
Pb2 I5 3.1031(6) . ?
Pb2 I3 3.1659(6) . ?
Pb2 I6 3.2876(6) 3_645 ?
Pb2 Ag1 3.5199(8) 1_565 ?
Pb2 Ag1 3.5551(8) 3_645 ?
Pb2 I7 3.6175(7) 3_655 ?
Pb2 I7 3.6519(7) . ?
I3 Ag1 2.7368(9) 1_565 ?
I5 Pb1 3.5072(7) 3_645 ?
I6 Ag1 2.7810(9) . ?
I6 Pb2 3.2876(6) 3_645 ?
I7 Ag1 2.9347(10) 3_645 ?
I7 Ag1 2.9826(11) 1_565 ?
I7 Pb2 3.6176(7) 3_655 ?
Ag1 I3 2.7367(9) 1_545 ?
Ag1 I7 2.9347(10) 3_645 ?
Ag1 I7 2.9827(11) 1_545 ?
Ag1 Pb2 3.5199(8) 1_545 ?
Ag1 Pb2 3.5551(8) 3_645 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N5 168.3(2) . . ?
N2 Zn1 N1 77.2(2) . . ?
N5 Zn1 N1 96.9(2) . . ?
N2 Zn1 N3 93.2(2) . . ?
N5 Zn1 N3 97.4(2) . . ?
N1 Zn1 N3 93.7(2) . . ?
N2 Zn1 N4 94.2(2) . . ?
N5 Zn1 N4 93.2(2) . . ?
N1 Zn1 N4 166.8(2) . . ?
N3 Zn1 N4 76.5(2) . . ?
N2 Zn1 N6 94.4(2) . . ?
N5 Zn1 N6 76.0(2) . . ?
N1 Zn1 N6 97.0(2) . . ?
N3 Zn1 N6 168.0(2) . . ?
N4 Zn1 N6 93.7(2) . . ?
C5 N1 C1 117.8(7) . . ?
C5 N1 Zn1 115.3(5) . . ?
C1 N1 Zn1 126.2(6) . . ?
C10 N2 C6 118.1(7) . . ?
C10 N2 Zn1 126.4(5) . . ?
C6 N2 Zn1 115.5(5) . . ?
C11 N3 C15 119.3(7) . . ?
C11 N3 Zn1 125.1(5) . . ?
C15 N3 Zn1 115.0(5) . . ?
C20 N4 C16 119.5(7) . . ?
C20 N4 Zn1 125.8(5) . . ?
C16 N4 Zn1 114.7(5) . . ?
C25 N5 C21 119.6(7) . . ?
C25 N5 Zn1 116.1(5) . . ?
C21 N5 Zn1 124.0(5) . . ?
C30 N6 C26 118.4(7) . . ?
C30 N6 Zn1 126.7(5) . . ?
C26 N6 Zn1 114.8(5) . . ?
N1 C1 C2 123.0(9) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 117.5(10) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 H2 121.3 . . ?
C4 C3 C2 120.7(9) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 118.2(10) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 122.7(8) . . ?
N1 C5 C6 115.1(7) . . ?
C4 C5 C6 122.2(8) . . ?
N2 C6 C7 121.3(8) . . ?
N2 C6 C5 116.2(7) . . ?
C7 C6 C5 122.5(8) . . ?
C6 C7 C8 119.1(8) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C9 C8 C7 120.0(8) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 118.5(9) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 122.9(8) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N3 C11 C12 122.6(8) . . ?
N3 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C13 C12 C11 118.1(9) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C12 C13 C14 120.5(8) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 119.0(8) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
N3 C15 C14 120.5(8) . . ?
N3 C15 C16 116.8(7) . . ?
C14 C15 C16 122.7(7) . . ?
N4 C16 C17 119.2(7) . . ?
N4 C16 C15 116.6(6) . . ?
C17 C16 C15 124.1(7) . . ?
C18 C17 C16 118.9(8) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C19 C18 C17 120.9(8) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 117.9(9) . . ?
C18 C19 H19 121.1 . . ?
C20 C19 H19 121.1 . . ?
N4 C20 C19 123.6(8) . . ?
N4 C20 H20 118.2 . . ?
C19 C20 H20 118.2 . . ?
N5 C21 C22 123.1(8) . . ?
N5 C21 H21 118.4 . . ?
C22 C21 H21 118.4 . . ?
C21 C22 C23 117.9(9) . . ?
C21 C22 H22 121.0 . . ?
C23 C22 H22 121.0 . . ?
C24 C23 C22 119.0(8) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 121.0(8) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
N5 C25 C24 119.3(8) . . ?
N5 C25 C26 117.1(7) . . ?
C24 C25 C26 123.5(7) . . ?
N6 C26 C27 119.7(8) . . ?
N6 C26 C25 115.5(7) . . ?
C27 C26 C25 124.8(7) . . ?
C28 C27 C26 120.2(8) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 119.4(8) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 119.4(9) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
N6 C30 C29 122.8(8) . . ?
N6 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
I1 Pb1 I4 93.07(2) . . ?
I1 Pb1 I2 84.261(19) . . ?
I4 Pb1 I2 102.428(18) . . ?
I1 Pb1 I6 100.145(19) . . ?
I4 Pb1 I6 81.140(15) . . ?
I2 Pb1 I6 174.247(18) . . ?
I1 Pb1 I5 93.148(19) . 3_645 ?
I4 Pb1 I5 158.947(17) . 3_645 ?
I2 Pb1 I5 98.195(17) . 3_645 ?
I6 Pb1 I5 77.972(14) . 3_645 ?
I1 Pb1 I5 163.493(19) . . ?
I4 Pb1 I5 90.611(17) . . ?
I2 Pb1 I5 79.232(16) . . ?
I6 Pb1 I5 96.319(15) . . ?
I5 Pb1 I5 89.102(15) 3_645 . ?
I2 Pb2 I5 90.635(18) . . ?
I2 Pb2 I3 95.17(2) . . ?
I5 Pb2 I3 103.856(18) . . ?
I2 Pb2 I6 96.228(18) . 3_645 ?
I5 Pb2 I6 86.145(16) . 3_645 ?
I3 Pb2 I6 164.739(17) . 3_645 ?
I2 Pb2 Ag1 123.78(2) . 1_565 ?
I5 Pb2 Ag1 132.77(2) . 1_565 ?
I3 Pb2 Ag1 47.967(16) . 1_565 ?
I6 Pb2 Ag1 116.844(17) 3_645 1_565 ?
I2 Pb2 Ag1 126.97(2) . 3_645 ?
I5 Pb2 Ag1 117.84(2) . 3_645 ?
I3 Pb2 Ag1 116.987(18) . 3_645 ?
I6 Pb2 Ag1 47.762(16) 3_645 3_645 ?
Ag1 Pb2 Ag1 69.13(2) 1_565 3_645 ?
I2 Pb2 I7 97.738(18) . 3_655 ?
I5 Pb2 I7 166.947(18) . 3_655 ?
I3 Pb2 I7 85.423(16) . 3_655 ?
I6 Pb2 I7 83.018(15) 3_645 3_655 ?
Ag1 Pb2 I7 48.533(17) 1_565 3_655 ?
Ag1 Pb2 I7 49.135(18) 3_645 3_655 ?
I2 Pb2 I7 171.080(18) . . ?
I5 Pb2 I7 98.284(17) . . ?
I3 Pb2 I7 82.845(16) . . ?
I6 Pb2 I7 84.334(15) 3_645 . ?
Ag1 Pb2 I7 49.107(18) 1_565 . ?
Ag1 Pb2 I7 48.035(17) 3_645 . ?
I7 Pb2 I7 73.465(16) 3_655 . ?
Pb2 I2 Pb1 98.83(2) . . ?
Ag1 I3 Pb2 72.81(2) 1_565 . ?
Pb2 I5 Pb1 98.712(17) . 3_645 ?
Pb2 I5 Pb1 91.306(17) . . ?
Pb1 I5 Pb1 90.898(15) 3_645 . ?
Ag1 I6 Pb2 71.17(2) . 3_645 ?
Ag1 I6 Pb1 138.62(3) . . ?
Pb2 I6 Pb1 96.703(15) 3_645 . ?
Ag1 I7 Ag1 85.43(3) 3_645 1_565 ?
Ag1 I7 Pb2 63.996(19) 3_645 3_655 ?
Ag1 I7 Pb2 64.341(18) 1_565 3_655 ?
Ag1 I7 Pb2 64.255(19) 3_645 . ?
Ag1 I7 Pb2 63.141(19) 1_565 . ?
Pb2 I7 Pb2 106.536(16) 3_655 . ?
I3 Ag1 I6 128.61(3) 1_545 . ?
I3 Ag1 I7 108.81(3) 1_545 3_645 ?
I6 Ag1 I7 109.42(3) . 3_645 ?
I3 Ag1 I7 104.52(3) 1_545 1_545 ?
I6 Ag1 I7 105.28(3) . 1_545 ?
I7 Ag1 I7 94.57(3) 3_645 1_545 ?
I3 Ag1 Pb2 59.227(18) 1_545 1_545 ?
I6 Ag1 Pb2 171.56(3) . 1_545 ?
I7 Ag1 Pb2 67.47(2) 3_645 1_545 ?
I7 Ag1 Pb2 67.75(2) 1_545 1_545 ?
I3 Ag1 Pb2 169.43(3) 1_545 3_645 ?
I6 Ag1 Pb2 61.072(18) . 3_645 ?
I7 Ag1 Pb2 67.71(2) 3_645 3_645 ?
I7 Ag1 Pb2 66.52(2) 1_545 3_645 ?
Pb2 Ag1 Pb2 110.87(2) 1_545 3_645 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.522
_refine_diff_density_min         -1.537
_refine_diff_density_rms         0.173

####################################################################### 
# 
# 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_C30N6H24NiAgPb2I7
_database_code_depnum_ccdc_archive 'CCDC 1478317'
_audit_update_record             
;
2017-05-04 deposited with the CCDC.
2017-06-16 downloaded from the CCDC.
;
#================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C30N6H24NiAgPb2I7
_chemical_formula_sum            'C30 H24 Ag I7 N6 Ni Pb2'
_chemical_formula_weight         1937.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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                   13.3531(8)
_cell_length_b                   13.6037(9)
_cell_length_c                   25.0588(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.250(3)
_cell_angle_gamma                90.00
_cell_volume                     4297.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      26.73

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.995
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3423
_exptl_absorpt_coefficient_mu    13.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0179
_exptl_absorpt_correction_T_max  0.0256
_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 SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49325
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         27.55
_reflns_number_total             9870
_reflns_number_gt                7384
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_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)+(0.0344P)²+3.3981P] 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         9870
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0752
_refine_ls_wR_factor_gt          0.0688
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
Ni1 Ni 0.42064(6) -0.45328(6) -0.19634(3) 0.03338(18) Uani 1 1 d . . .
N1 N 0.3357(4) -0.3193(4) -0.2196(2) 0.0357(12) Uani 1 1 d . . .
N2 N 0.4576(4) -0.3813(4) -0.1185(2) 0.0346(12) Uani 1 1 d . . .
N3 N 0.2917(4) -0.5280(4) -0.1821(2) 0.0358(12) Uani 1 1 d . . .
N4 N 0.4904(4) -0.5888(4) -0.1605(2) 0.0337(12) Uani 1 1 d . . .
N5 N 0.3966(4) -0.5057(4) -0.2789(2) 0.0337(12) Uani 1 1 d . . .
N6 N 0.5583(4) -0.4030(4) -0.2135(2) 0.0356(12) Uani 1 1 d . . .
C1 C 0.2699(6) -0.2964(5) -0.2710(3) 0.0474(17) Uani 1 1 d . . .
H1 H 0.2676 -0.3369 -0.3013 0.057 Uiso 1 1 calc R . .
C2 C 0.2047(6) -0.2143(6) -0.2807(4) 0.061(2) Uani 1 1 d . . .
H2 H 0.1603 -0.1992 -0.3170 0.074 Uiso 1 1 calc R . .
C3 C 0.2073(7) -0.1566(6) -0.2362(4) 0.069(2) Uani 1 1 d . . .
H3 H 0.1632 -0.1020 -0.2416 0.083 Uiso 1 1 calc R . .
C4 C 0.2747(6) -0.1787(5) -0.1833(4) 0.060(2) Uani 1 1 d . . .
H4 H 0.2772 -0.1390 -0.1527 0.072 Uiso 1 1 calc R . .
C5 C 0.3394(5) -0.2608(4) -0.1757(3) 0.0362(14) Uani 1 1 d . . .
C6 C 0.4146(5) -0.2911(5) -0.1205(3) 0.0371(15) Uani 1 1 d . . .
C7 C 0.4420(6) -0.2312(5) -0.0730(3) 0.0491(18) Uani 1 1 d . . .
H7 H 0.4119 -0.1691 -0.0747 0.059 Uiso 1 1 calc R . .
C8 C 0.5140(7) -0.2646(6) -0.0234(3) 0.058(2) Uani 1 1 d . . .
H8 H 0.5353 -0.2238 0.0081 0.070 Uiso 1 1 calc R . .
C9 C 0.5539(6) -0.3564(6) -0.0203(3) 0.0514(19) Uani 1 1 d . . .
H9 H 0.5996 -0.3812 0.0136 0.062 Uiso 1 1 calc R . .
C10 C 0.5245(5) -0.4122(5) -0.0690(3) 0.0434(16) Uani 1 1 d . . .
H10 H 0.5531 -0.4749 -0.0673 0.052 Uiso 1 1 calc R . .
C11 C 0.1950(6) -0.4910(6) -0.1916(3) 0.0480(18) Uani 1 1 d . . .
H11 H 0.1796 -0.4291 -0.2079 0.058 Uiso 1 1 calc R . .
C12 C 0.1177(6) -0.5406(6) -0.1782(3) 0.054(2) Uani 1 1 d . . .
H12 H 0.0505 -0.5134 -0.1858 0.065 Uiso 1 1 calc R . .
C13 C 0.1410(6) -0.6312(6) -0.1535(3) 0.060(2) Uani 1 1 d . . .
H13 H 0.0895 -0.6661 -0.1439 0.072 Uiso 1 1 calc R . .
C14 C 0.2405(6) -0.6706(5) -0.1427(3) 0.0505(18) Uani 1 1 d . . .
H14 H 0.2572 -0.7321 -0.1259 0.061 Uiso 1 1 calc R . .
C15 C 0.3156(5) -0.6168(4) -0.1574(2) 0.0325(14) Uani 1 1 d . . .
C16 C 0.4248(5) -0.6514(4) -0.1465(3) 0.0361(15) Uani 1 1 d . . .
C17 C 0.4621(6) -0.7413(5) -0.1215(3) 0.0471(17) Uani 1 1 d . . .
H17 H 0.4166 -0.7856 -0.1129 0.056 Uiso 1 1 calc R . .
C18 C 0.5678(7) -0.7637(5) -0.1097(3) 0.056(2) Uani 1 1 d . . .
H18 H 0.5945 -0.8225 -0.0917 0.068 Uiso 1 1 calc R . .
C19 C 0.6329(6) -0.7005(5) -0.1240(3) 0.0514(19) Uani 1 1 d . . .
H19 H 0.7042 -0.7153 -0.1166 0.062 Uiso 1 1 calc R . .
C20 C 0.5909(6) -0.6145(5) -0.1497(3) 0.0461(17) Uani 1 1 d . . .
H20 H 0.6353 -0.5715 -0.1602 0.055 Uiso 1 1 calc R . .
C21 C 0.3097(6) -0.5541(5) -0.3108(3) 0.0452(17) Uani 1 1 d . . .
H21 H 0.2549 -0.5642 -0.2962 0.054 Uiso 1 1 calc R . .
C22 C 0.2980(6) -0.5891(5) -0.3635(3) 0.0464(17) Uani 1 1 d . . .
H22 H 0.2366 -0.6219 -0.3846 0.056 Uiso 1 1 calc R . .
C23 C 0.3802(6) -0.5743(5) -0.3846(3) 0.0520(19) Uani 1 1 d . . .
H23 H 0.3751 -0.5974 -0.4204 0.062 Uiso 1 1 calc R . .
C24 C 0.4685(6) -0.5256(5) -0.3527(3) 0.0480(18) Uani 1 1 d . . .
H24 H 0.5245 -0.5155 -0.3664 0.058 Uiso 1 1 calc R . .
C25 C 0.4751(5) -0.4907(4) -0.2994(3) 0.0362(15) Uani 1 1 d . . .
C26 C 0.5671(5) -0.4353(4) -0.2630(3) 0.0361(14) Uani 1 1 d . . .
C27 C 0.6573(6) -0.4146(6) -0.2769(3) 0.0507(19) Uani 1 1 d . . .
H27 H 0.6632 -0.4370 -0.3108 0.061 Uiso 1 1 calc R . .
C28 C 0.7374(6) -0.3609(6) -0.2403(4) 0.061(2) Uani 1 1 d . . .
H28 H 0.7980 -0.3468 -0.2494 0.073 Uiso 1 1 calc R . .
C29 C 0.7289(6) -0.3283(5) -0.1910(3) 0.0528(19) Uani 1 1 d . . .
H29 H 0.7829 -0.2915 -0.1660 0.063 Uiso 1 1 calc R . .
C30 C 0.6385(6) -0.3510(5) -0.1786(3) 0.0492(18) Uani 1 1 d . . .
H30 H 0.6329 -0.3293 -0.1445 0.059 Uiso 1 1 calc R . .
Pb1 Pb 0.09692(2) 0.035777(19) -0.069574(12) 0.04103(7) Uani 1 1 d . . .
Pb2 Pb 0.05204(2) -0.299826(18) -0.022420(12) 0.04261(8) Uani 1 1 d . . .
I1 I 0.03833(5) 0.10888(4) -0.18648(2) 0.06489(15) Uani 1 1 d . . .
I2 I 0.01174(4) -0.17528(4) -0.12920(2) 0.05830(14) Uani 1 1 d . . .
I3 I 0.25818(4) -0.40146(3) -0.03167(2) 0.04899(12) Uani 1 1 d . . .
I4 I 0.33130(4) 0.02808(3) -0.05536(2) 0.04840(12) Uani 1 1 d . . .
I5 I 0.17465(3) 0.25233(3) 0.00271(2) 0.04159(11) Uani 1 1 d . . .
I6 I 0.08488(4) -0.48072(4) 0.08939(2) 0.04800(12) Uani 1 1 d . . .
I7 I 0.13993(4) -0.11816(3) 0.05299(2) 0.04764(12) Uani 1 1 d . . .
Ag1 Ag 0.13290(5) 0.45229(4) -0.01307(3) 0.0685(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N2 2.091(5) . ?
Ni1 N5 2.109(5) . ?
Ni1 N1 2.125(5) . ?
Ni1 N4 2.126(5) . ?
Ni1 N3 2.128(5) . ?
Ni1 N6 2.135(5) . ?
N1 C1 1.334(8) . ?
N1 C5 1.344(8) . ?
N2 C10 1.334(8) . ?
N2 C6 1.349(8) . ?
N3 C11 1.332(8) . ?
N3 C15 1.347(8) . ?
N4 C20 1.326(8) . ?
N4 C16 1.349(8) . ?
N5 C25 1.327(8) . ?
N5 C21 1.345(8) . ?
N6 C30 1.340(8) . ?
N6 C26 1.357(8) . ?
C1 C2 1.387(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.355(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.475(9) . ?
C6 C7 1.389(9) . ?
C7 C8 1.373(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.350(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.381(9) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.364(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.369(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.375(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.469(9) . ?
C16 C17 1.389(9) . ?
C17 C18 1.377(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.352(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.363(10) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.365(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.381(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.360(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.392(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.473(9) . ?
C26 C27 1.388(9) . ?
C27 C28 1.368(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.353(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.377(10) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
Pb1 I1 2.9448(6) . ?
Pb1 I4 3.0328(6) . ?
Pb1 I2 3.2633(6) . ?
Pb1 I5 3.4346(5) . ?
Pb1 I7 3.5068(6) 3 ?
Pb1 I7 3.6036(6) . ?
Pb2 I2 3.0611(6) . ?
Pb2 I7 3.0973(5) . ?
Pb2 I3 3.1564(5) . ?
Pb2 I5 3.2879(5) 3 ?
Pb2 Ag1 3.5250(7) 1_545 ?
Pb2 Ag1 3.5552(7) 3 ?
Pb2 I6 3.6123(6) 3_545 ?
Pb2 I6 3.6453(6) . ?
I3 Ag1 2.7364(7) 1_545 ?
I5 Ag1 2.7787(7) . ?
I5 Pb2 3.2879(5) 3 ?
I6 Ag1 2.9320(9) 3 ?
I6 Ag1 2.9868(9) 1_545 ?
I6 Pb2 3.6123(6) 3_545 ?
I7 Pb1 3.5069(6) 3 ?
Ag1 I3 2.7366(7) 1_565 ?
Ag1 I6 2.9320(9) 3 ?
Ag1 I6 2.9867(9) 1_565 ?
Ag1 Pb2 3.5250(7) 1_565 ?
Ag1 Pb2 3.5552(7) 3 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N5 170.3(2) . . ?
N2 Ni1 N1 78.2(2) . . ?
N5 Ni1 N1 97.2(2) . . ?
N2 Ni1 N4 94.4(2) . . ?
N5 Ni1 N4 91.42(19) . . ?
N1 Ni1 N4 168.45(19) . . ?
N2 Ni1 N3 91.3(2) . . ?
N5 Ni1 N3 97.6(2) . . ?
N1 Ni1 N3 93.8(2) . . ?
N4 Ni1 N3 77.4(2) . . ?
N2 Ni1 N6 94.9(2) . . ?
N5 Ni1 N6 76.9(2) . . ?
N1 Ni1 N6 95.01(19) . . ?
N4 Ni1 N6 94.4(2) . . ?
N3 Ni1 N6 170.1(2) . . ?
C1 N1 C5 119.1(6) . . ?
C1 N1 Ni1 125.9(5) . . ?
C5 N1 Ni1 114.2(4) . . ?
C10 N2 C6 117.9(5) . . ?
C10 N2 Ni1 126.8(4) . . ?
C6 N2 Ni1 115.1(4) . . ?
C11 N3 C15 119.3(6) . . ?
C11 N3 Ni1 125.5(4) . . ?
C15 N3 Ni1 115.0(4) . . ?
C20 N4 C16 118.7(6) . . ?
C20 N4 Ni1 126.0(5) . . ?
C16 N4 Ni1 115.2(4) . . ?
C25 N5 C21 118.8(6) . . ?
C25 N5 Ni1 116.3(4) . . ?
C21 N5 Ni1 124.8(4) . . ?
C30 N6 C26 118.5(6) . . ?
C30 N6 Ni1 126.4(5) . . ?
C26 N6 Ni1 114.9(4) . . ?
N1 C1 C2 122.2(7) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 118.5(8) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 120.0(8) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 119.4(8) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 120.7(7) . . ?
N1 C5 C6 115.6(5) . . ?
C4 C5 C6 123.6(6) . . ?
N2 C6 C7 120.9(6) . . ?
N2 C6 C5 116.0(5) . . ?
C7 C6 C5 123.1(6) . . ?
C8 C7 C6 119.3(7) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C8 C7 120.2(7) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 117.8(7) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 H9 121.1 . . ?
N2 C10 C9 123.8(7) . . ?
N2 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
N3 C11 C12 122.5(7) . . ?
N3 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C13 118.7(7) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C12 C13 C14 120.0(7) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 118.7(7) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
N3 C15 C14 120.9(6) . . ?
N3 C15 C16 116.4(5) . . ?
C14 C15 C16 122.8(6) . . ?
N4 C16 C17 120.4(6) . . ?
N4 C16 C15 116.0(5) . . ?
C17 C16 C15 123.6(6) . . ?
C18 C17 C16 118.7(7) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C19 C18 C17 120.4(7) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 118.1(7) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
N4 C20 C19 123.6(7) . . ?
N4 C20 H20 118.2 . . ?
C19 C20 H20 118.2 . . ?
N5 C21 C22 123.2(7) . . ?
N5 C21 H21 118.4 . . ?
C22 C21 H21 118.4 . . ?
C21 C22 C23 118.0(7) . . ?
C21 C22 H22 121.0 . . ?
C23 C22 H22 121.0 . . ?
C24 C23 C22 119.4(7) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 119.9(7) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
N5 C25 C24 120.8(6) . . ?
N5 C25 C26 116.3(5) . . ?
C24 C25 C26 122.9(6) . . ?
N6 C26 C27 120.4(6) . . ?
N6 C26 C25 115.2(5) . . ?
C27 C26 C25 124.4(6) . . ?
C28 C27 C26 119.5(7) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C29 C28 C27 120.3(7) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 118.4(7) . . ?
C28 C29 H29 120.8 . . ?
C30 C29 H29 120.8 . . ?
N6 C30 C29 122.8(7) . . ?
N6 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
I1 Pb1 I4 93.092(17) . . ?
I1 Pb1 I2 84.460(16) . . ?
I4 Pb1 I2 102.348(15) . . ?
I1 Pb1 I5 99.786(16) . . ?
I4 Pb1 I5 81.195(13) . . ?
I2 Pb1 I5 174.384(15) . . ?
I1 Pb1 I7 93.195(16) . 3 ?
I4 Pb1 I7 158.937(15) . 3 ?
I2 Pb1 I7 98.256(14) . 3 ?
I5 Pb1 I7 77.933(12) . 3 ?
I1 Pb1 I7 163.651(16) . . ?
I4 Pb1 I7 90.660(14) . . ?
I2 Pb1 I7 79.192(14) . . ?
I5 Pb1 I7 96.511(13) . . ?
I7 Pb1 I7 88.927(13) 3 . ?
I2 Pb2 I7 90.787(15) . . ?
I2 Pb2 I3 94.845(16) . . ?
I7 Pb2 I3 103.304(15) . . ?
I2 Pb2 I5 96.737(15) . 3 ?
I7 Pb2 I5 86.214(13) . 3 ?
I3 Pb2 I5 164.902(14) . 3 ?
I2 Pb2 Ag1 123.318(19) . 1_545 ?
I7 Pb2 Ag1 132.580(18) . 1_545 ?
I3 Pb2 Ag1 47.964(14) . 1_545 ?
I5 Pb2 Ag1 117.068(14) 3 1_545 ?
I2 Pb2 Ag1 127.241(18) . 3 ?
I7 Pb2 Ag1 117.875(17) . 3 ?
I3 Pb2 Ag1 117.216(15) . 3 ?
I5 Pb2 Ag1 47.718(13) 3 3 ?
Ag1 Pb2 Ag1 69.397(18) 1_545 3 ?
I2 Pb2 I6 97.767(15) . 3_545 ?
I7 Pb2 I6 167.112(15) . 3_545 ?
I3 Pb2 I6 85.637(13) . 3_545 ?
I5 Pb2 I6 83.234(12) 3 3_545 ?
Ag1 Pb2 I6 48.491(15) 1_545 3_545 ?
Ag1 Pb2 I6 49.246(15) 3 3_545 ?
I2 Pb2 I6 170.909(15) . . ?
I7 Pb2 I6 98.296(15) . . ?
I3 Pb2 I6 82.757(13) . . ?
I5 Pb2 I6 84.297(12) 3 . ?
Ag1 Pb2 I6 49.198(15) 1_545 . ?
Ag1 Pb2 I6 48.037(15) 3 . ?
I6 Pb2 I6 73.346(13) 3_545 . ?
Pb2 I2 Pb1 98.771(17) . . ?
Ag1 I3 Pb2 73.087(18) 1_545 . ?
Ag1 I5 Pb2 71.187(17) . 3 ?
Ag1 I5 Pb1 138.85(2) . . ?
Pb2 I5 Pb1 96.586(13) 3 . ?
Ag1 I6 Ag1 85.83(2) 3 1_545 ?
Ag1 I6 Pb2 64.199(16) 3 3_545 ?
Ag1 I6 Pb2 64.382(15) 1_545 3_545 ?
Ag1 I6 Pb2 64.372(16) 3 . ?
Ag1 I6 Pb2 63.301(16) 1_545 . ?
Pb2 I6 Pb2 106.654(13) 3_545 . ?
Pb2 I7 Pb1 98.752(14) . 3 ?
Pb2 I7 Pb1 91.249(14) . . ?
Pb1 I7 Pb1 91.073(12) 3 . ?
I3 Ag1 I5 129.11(3) 1_565 . ?
I3 Ag1 I6 108.88(3) 1_565 3 ?
I5 Ag1 I6 109.35(3) . 3 ?
I3 Ag1 I6 103.95(3) 1_565 1_565 ?
I5 Ag1 I6 105.44(3) . 1_565 ?
I6 Ag1 I6 94.17(2) 3 1_565 ?
I3 Ag1 Pb2 58.949(16) 1_565 1_565 ?
I5 Ag1 Pb2 171.36(3) . 1_565 ?
I6 Ag1 Pb2 67.309(17) 3 1_565 ?
I6 Ag1 Pb2 67.502(17) 1_565 1_565 ?
I3 Ag1 Pb2 168.76(3) 1_565 3 ?
I5 Ag1 Pb2 61.094(15) . 3 ?
I6 Ag1 Pb2 67.591(17) 3 3 ?
I6 Ag1 Pb2 66.373(17) 1_565 3 ?
Pb2 Ag1 Pb2 110.604(18) 1_565 3 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.359
_refine_diff_density_min         -1.497
_refine_diff_density_rms         0.166

####################################################################### 
# 
# 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_C30N6H24CoAgPb2I7
_database_code_depnum_ccdc_archive 'CCDC 1478318'
_audit_update_record             
;
2017-05-04 deposited with the CCDC.
2017-06-16 downloaded from the CCDC.
;
#================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C30N6H24CoAgPb2I7
_chemical_formula_sum            'C30 H24 Ag Co I7 N6 Pb2'
_chemical_formula_weight         1938.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 '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                   13.3592(17)
_cell_length_b                   13.6112(17)
_cell_length_c                   25.065(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.246(5)
_cell_angle_gamma                90.00
_cell_volume                     4303.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      26.72

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.992
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3419
_exptl_absorpt_coefficient_mu    13.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2334
_exptl_absorpt_correction_T_max  0.2334
_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 SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49370
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         27.62
_reflns_number_total             9908
_reflns_number_gt                7433
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_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)+(0.0344P)²+5.4922P] 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         9908
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0760
_refine_ls_wR_factor_gt          0.0693
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.42067(7) -0.54676(6) -0.19631(3) 0.02950(18) Uani 1 1 d . . .
N1 N 0.2922(4) -0.4726(4) -0.1820(2) 0.0367(12) Uani 1 1 d . . .
N2 N 0.4905(4) -0.4108(4) -0.1608(2) 0.0344(12) Uani 1 1 d . . .
N3 N 0.3964(4) -0.4945(4) -0.2790(2) 0.0364(12) Uani 1 1 d . . .
N4 N 0.5586(4) -0.5963(4) -0.2135(2) 0.0363(12) Uani 1 1 d . . .
N5 N 0.3350(4) -0.6808(4) -0.2197(2) 0.0359(12) Uani 1 1 d . . .
N6 N 0.4579(4) -0.6192(4) -0.1183(2) 0.0360(12) Uani 1 1 d . . .
C1 C 0.1954(5) -0.5087(5) -0.1915(3) 0.0449(17) Uani 1 1 d . . .
H1 H 0.1800 -0.5705 -0.2079 0.054 Uiso 1 1 calc R . .
C2 C 0.1171(6) -0.4594(6) -0.1783(3) 0.055(2) Uani 1 1 d . . .
H2 H 0.0497 -0.4864 -0.1865 0.066 Uiso 1 1 calc R . .
C3 C 0.1409(7) -0.3692(6) -0.1529(4) 0.061(2) Uani 1 1 d . . .
H3 H 0.0902 -0.3350 -0.1423 0.073 Uiso 1 1 calc R . .
C4 C 0.2398(6) -0.3295(6) -0.1430(3) 0.0532(19) Uani 1 1 d . . .
H4 H 0.2559 -0.2673 -0.1272 0.064 Uiso 1 1 calc R . .
C5 C 0.3151(5) -0.3834(4) -0.1571(3) 0.0342(14) Uani 1 1 d . . .
C6 C 0.4255(5) -0.3482(4) -0.1464(2) 0.0349(14) Uani 1 1 d . . .
C7 C 0.4627(6) -0.2588(5) -0.1211(3) 0.0499(18) Uani 1 1 d . . .
H7 H 0.4172 -0.2152 -0.1121 0.060 Uiso 1 1 calc R . .
C8 C 0.5678(7) -0.2355(5) -0.1095(3) 0.058(2) Uani 1 1 d . . .
H8 H 0.5942 -0.1764 -0.0919 0.070 Uiso 1 1 calc R . .
C9 C 0.6328(6) -0.2988(6) -0.1239(3) 0.0522(19) Uani 1 1 d . . .
H9 H 0.7041 -0.2841 -0.1163 0.063 Uiso 1 1 calc R . .
C10 C 0.5909(6) -0.3852(5) -0.1497(3) 0.0462(17) Uani 1 1 d . . .
H10 H 0.6354 -0.4282 -0.1601 0.055 Uiso 1 1 calc R . .
C11 C 0.3096(6) -0.4465(5) -0.3109(3) 0.0431(16) Uani 1 1 d . . .
H11 H 0.2546 -0.4366 -0.2964 0.052 Uiso 1 1 calc R . .
C12 C 0.2983(6) -0.4114(5) -0.3635(3) 0.0483(18) Uani 1 1 d . . .
H12 H 0.2368 -0.3786 -0.3845 0.058 Uiso 1 1 calc R . .
C13 C 0.3792(7) -0.4255(6) -0.3849(3) 0.056(2) Uani 1 1 d . . .
H13 H 0.3742 -0.4020 -0.4205 0.067 Uiso 1 1 calc R . .
C14 C 0.4673(6) -0.4746(5) -0.3527(3) 0.0518(19) Uani 1 1 d . . .
H14 H 0.5227 -0.4851 -0.3667 0.062 Uiso 1 1 calc R . .
C15 C 0.4757(5) -0.5093(4) -0.2994(3) 0.0340(14) Uani 1 1 d . . .
C16 C 0.5668(5) -0.5650(4) -0.2629(3) 0.0335(14) Uani 1 1 d . . .
C17 C 0.6576(6) -0.5859(6) -0.2764(3) 0.0496(18) Uani 1 1 d . . .
H17 H 0.6633 -0.5636 -0.3104 0.060 Uiso 1 1 calc R . .
C18 C 0.7381(6) -0.6386(6) -0.2403(4) 0.060(2) Uani 1 1 d . . .
H18 H 0.7991 -0.6519 -0.2491 0.071 Uiso 1 1 calc R . .
C19 C 0.7285(6) -0.6716(5) -0.1910(3) 0.0521(19) Uani 1 1 d . . .
H19 H 0.7821 -0.7087 -0.1661 0.062 Uiso 1 1 calc R . .
C20 C 0.6375(6) -0.6491(5) -0.1787(3) 0.0474(18) Uani 1 1 d . . .
H20 H 0.6311 -0.6716 -0.1449 0.057 Uiso 1 1 calc R . .
C21 C 0.2694(6) -0.7033(5) -0.2711(3) 0.0500(18) Uani 1 1 d . . .
H21 H 0.2677 -0.6630 -0.3013 0.060 Uiso 1 1 calc R . .
C22 C 0.2040(7) -0.7844(6) -0.2810(4) 0.061(2) Uani 1 1 d . . .
H22 H 0.1585 -0.7986 -0.3172 0.073 Uiso 1 1 calc R . .
C23 C 0.2077(7) -0.8427(6) -0.2367(4) 0.071(3) Uani 1 1 d . . .
H23 H 0.1644 -0.8978 -0.2424 0.085 Uiso 1 1 calc R . .
C24 C 0.2751(6) -0.8210(5) -0.1834(4) 0.060(2) Uani 1 1 d . . .
H24 H 0.2774 -0.8608 -0.1528 0.072 Uiso 1 1 calc R . .
C25 C 0.3393(5) -0.7390(4) -0.1760(3) 0.0369(15) Uani 1 1 d . . .
C26 C 0.4142(5) -0.7093(4) -0.1205(3) 0.0344(14) Uani 1 1 d . . .
C27 C 0.4417(6) -0.7694(5) -0.0729(3) 0.0507(19) Uani 1 1 d . . .
H27 H 0.4123 -0.8318 -0.0747 0.061 Uiso 1 1 calc R . .
C28 C 0.5130(7) -0.7352(6) -0.0232(3) 0.057(2) Uani 1 1 d . . .
H28 H 0.5332 -0.7749 0.0087 0.068 Uiso 1 1 calc R . .
C29 C 0.5539(6) -0.6433(6) -0.0209(3) 0.052(2) Uani 1 1 d . . .
H29 H 0.6007 -0.6188 0.0127 0.063 Uiso 1 1 calc R . .
C30 C 0.5250(5) -0.5876(5) -0.0689(3) 0.0438(16) Uani 1 1 d . . .
H30 H 0.5534 -0.5249 -0.0672 0.053 Uiso 1 1 calc R . .
Pb1 Pb -0.09695(2) -0.535774(19) -0.430442(12) 0.04139(7) Uani 1 1 d . . .
Pb2 Pb -0.05199(2) -0.200165(19) -0.477569(13) 0.04295(8) Uani 1 1 d . . .
I1 I -0.03840(5) -0.60882(4) -0.31353(2) 0.06534(16) Uani 1 1 d . . .
I2 I -0.01168(5) -0.32472(4) -0.37080(2) 0.05858(14) Uani 1 1 d . . .
I3 I -0.25821(4) -0.09858(3) -0.46833(2) 0.04942(13) Uani 1 1 d . . .
I4 I -0.33127(4) -0.52803(3) -0.44464(2) 0.04879(12) Uani 1 1 d . . .
I5 I -0.13993(4) -0.38184(3) -0.55302(2) 0.04809(12) Uani 1 1 d . . .
I6 I 0.08480(4) 0.01933(4) -0.41065(2) 0.04840(12) Uani 1 1 d . . .
I7 I -0.17466(3) -0.75236(3) -0.50270(2) 0.04204(11) Uani 1 1 d . . .
Ag1 Ag -0.13287(5) -0.95221(4) -0.48692(3) 0.0690(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N6 2.098(5) . ?
Co1 N3 2.114(5) . ?
Co1 N1 2.122(5) . ?
Co1 N5 2.131(5) . ?
Co1 N2 2.131(5) . ?
Co1 N4 2.135(5) . ?
N1 C1 1.329(8) . ?
N1 C5 1.353(8) . ?
N2 C10 1.323(8) . ?
N2 C6 1.347(8) . ?
N3 C15 1.334(8) . ?
N3 C11 1.341(8) . ?
N4 C20 1.335(8) . ?
N4 C16 1.350(8) . ?
N5 C21 1.334(9) . ?
N5 C25 1.337(8) . ?
N6 C30 1.338(8) . ?
N6 C26 1.351(8) . ?
C1 C2 1.371(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.372(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.488(9) . ?
C6 C7 1.386(9) . ?
C7 C8 1.374(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.354(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.370(10) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.364(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.368(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.362(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.469(9) . ?
C16 C17 1.392(9) . ?
C17 C18 1.361(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.358(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.384(10) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.378(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.351(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.477(9) . ?
C26 C27 1.392(9) . ?
C27 C28 1.376(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.358(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.365(10) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
Pb1 I1 2.9456(7) . ?
Pb1 I4 3.0336(7) . ?
Pb1 I2 3.2653(7) . ?
Pb1 I7 3.4365(6) . ?
Pb1 I5 3.5084(7) 3_544 ?
Pb1 I5 3.6050(7) . ?
Pb2 I2 3.0620(7) . ?
Pb2 I5 3.0994(6) . ?
Pb2 I3 3.1585(6) . ?
Pb2 I7 3.2889(6) 3_544 ?
Pb2 Ag1 3.5279(8) 1_565 ?
Pb2 Ag1 3.5554(7) 3_544 ?
Pb2 I6 3.6135(6) . ?
Pb2 I6 3.6457(7) 3_554 ?
I3 Ag1 2.7394(8) 1_565 ?
I5 Pb1 3.5084(7) 3_544 ?
I6 Ag1 2.9318(9) 1_565 ?
I6 Ag1 2.9874(9) 3_544 ?
I6 Pb2 3.6457(7) 3_554 ?
I7 Ag1 2.7788(8) . ?
I7 Pb2 3.2889(6) 3_544 ?
Ag1 I3 2.7393(8) 1_545 ?
Ag1 I6 2.9318(9) 1_545 ?
Ag1 I6 2.9874(9) 3_544 ?
Ag1 Pb2 3.5278(8) 1_545 ?
Ag1 Pb2 3.5554(7) 3_544 ?

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
N6 Co1 N3 170.1(2) . . ?
N6 Co1 N1 91.2(2) . . ?
N3 Co1 N1 97.8(2) . . ?
N6 Co1 N5 78.1(2) . . ?
N3 Co1 N5 97.1(2) . . ?
N1 Co1 N5 93.6(2) . . ?
N6 Co1 N2 94.7(2) . . ?
N3 Co1 N2 91.3(2) . . ?
N1 Co1 N2 77.5(2) . . ?
N5 Co1 N2 168.55(19) . . ?
N6 Co1 N4 94.8(2) . . ?
N3 Co1 N4 76.8(2) . . ?
N1 Co1 N4 170.0(2) . . ?
N5 Co1 N4 95.5(2) . . ?
N2 Co1 N4 94.0(2) . . ?
C1 N1 C5 118.2(6) . . ?
C1 N1 Co1 126.0(5) . . ?
C5 N1 Co1 115.6(4) . . ?
C10 N2 C6 118.4(6) . . ?
C10 N2 Co1 126.1(5) . . ?
C6 N2 Co1 115.4(4) . . ?
C15 N3 C11 119.1(6) . . ?
C15 N3 Co1 116.1(4) . . ?
C11 N3 Co1 124.8(4) . . ?
C20 N4 C16 119.0(6) . . ?
C20 N4 Co1 125.9(5) . . ?
C16 N4 Co1 114.9(4) . . ?
C21 N5 C25 119.5(6) . . ?
C21 N5 Co1 125.8(5) . . ?
C25 N5 Co1 114.1(4) . . ?
C30 N6 C26 118.6(6) . . ?
C30 N6 Co1 126.3(5) . . ?
C26 N6 Co1 115.0(4) . . ?
N1 C1 C2 123.4(7) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 118.1(7) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 119.9(7) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 118.9(7) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.4(6) . . ?
N1 C5 C6 115.6(5) . . ?
C4 C5 C6 123.0(6) . . ?
N2 C6 C7 120.7(6) . . ?
N2 C6 C5 115.8(5) . . ?
C7 C6 C5 123.4(6) . . ?
C8 C7 C6 119.2(7) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C9 C8 C7 119.8(7) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 118.3(7) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
N2 C10 C9 123.6(7) . . ?
N2 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N3 C11 C12 123.0(7) . . ?
N3 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C11 C12 C13 118.6(7) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 118.5(7) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C13 C14 C15 121.2(7) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
N3 C15 C14 119.6(6) . . ?
N3 C15 C16 116.1(5) . . ?
C14 C15 C16 124.2(6) . . ?
N4 C16 C17 120.0(6) . . ?
N4 C16 C15 115.7(5) . . ?
C17 C16 C15 124.3(6) . . ?
C18 C17 C16 120.4(7) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 119.3(7) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 118.9(7) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
N4 C20 C19 122.3(7) . . ?
N4 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
N5 C21 C22 122.3(7) . . ?
N5 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C23 C22 C21 118.2(8) . . ?
C23 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C22 C23 C24 120.5(8) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C25 118.7(8) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
N5 C25 C24 120.8(7) . . ?
N5 C25 C26 116.2(6) . . ?
C24 C25 C26 123.0(6) . . ?
N6 C26 C27 120.7(6) . . ?
N6 C26 C25 115.8(5) . . ?
C27 C26 C25 123.5(6) . . ?
C28 C27 C26 119.0(7) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C29 C28 C27 120.0(7) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 118.7(7) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
N6 C30 C29 123.1(7) . . ?
N6 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
I1 Pb1 I4 93.083(18) . . ?
I1 Pb1 I2 84.452(18) . . ?
I4 Pb1 I2 102.351(16) . . ?
I1 Pb1 I7 99.776(17) . . ?
I4 Pb1 I7 81.212(13) . . ?
I2 Pb1 I7 174.386(15) . . ?
I1 Pb1 I5 93.187(17) . 3_544 ?
I4 Pb1 I5 158.963(15) . 3_544 ?
I2 Pb1 I5 98.231(16) . 3_544 ?
I7 Pb1 I5 77.940(13) . 3_544 ?
I1 Pb1 I5 163.636(17) . . ?
I4 Pb1 I5 90.660(15) . . ?
I2 Pb1 I5 79.185(15) . . ?
I7 Pb1 I5 96.537(15) . . ?
I5 Pb1 I5 88.943(13) 3_544 . ?
I2 Pb2 I5 90.781(18) . . ?
I2 Pb2 I3 94.857(17) . . ?
I5 Pb2 I3 103.274(16) . . ?
I2 Pb2 I7 96.733(16) . 3_544 ?
I5 Pb2 I7 86.224(15) . 3_544 ?
I3 Pb2 I7 164.909(15) . 3_544 ?
I2 Pb2 Ag1 123.334(19) . 1_565 ?
I5 Pb2 Ag1 132.570(19) . 1_565 ?
I3 Pb2 Ag1 47.981(14) . 1_565 ?
I7 Pb2 Ag1 117.060(15) 3_544 1_565 ?
I2 Pb2 Ag1 127.243(19) . 3_544 ?
I5 Pb2 Ag1 117.876(18) . 3_544 ?
I3 Pb2 Ag1 117.230(17) . 3_544 ?
I7 Pb2 Ag1 47.712(15) 3_544 3_544 ?
Ag1 Pb2 Ag1 69.40(2) 1_565 3_544 ?
I2 Pb2 I6 97.800(17) . . ?
I5 Pb2 I6 167.115(15) . . ?
I3 Pb2 I6 85.634(15) . . ?
I7 Pb2 I6 83.250(14) 3_544 . ?
Ag1 Pb2 I6 48.460(16) 1_565 . ?
Ag1 Pb2 I6 49.248(16) 3_544 . ?
I2 Pb2 I6 170.910(16) . 3_554 ?
I5 Pb2 I6 98.302(17) . 3_554 ?
I3 Pb2 I6 82.757(14) . 3_554 ?
I7 Pb2 I6 84.292(13) 3_544 3_554 ?
Ag1 Pb2 I6 49.187(16) 1_565 3_554 ?
Ag1 Pb2 I6 48.031(16) 3_544 3_554 ?
I6 Pb2 I6 73.311(16) . 3_554 ?
Pb2 I2 Pb1 98.781(18) . . ?
Ag1 I3 Pb2 73.08(2) 1_565 . ?
Pb2 I5 Pb1 98.734(15) . 3_544 ?
Pb2 I5 Pb1 91.253(17) . . ?
Pb1 I5 Pb1 91.057(13) 3_544 . ?
Ag1 I6 Ag1 85.87(2) 1_565 3_544 ?
Ag1 I6 Pb2 64.244(17) 1_565 . ?
Ag1 I6 Pb2 64.363(16) 3_544 . ?
Ag1 I6 Pb2 64.373(17) 1_565 3_554 ?
Ag1 I6 Pb2 63.351(17) 3_544 3_554 ?
Pb2 I6 Pb2 106.689(15) . 3_554 ?
Ag1 I7 Pb2 71.176(17) . 3_544 ?
Ag1 I7 Pb1 138.86(2) . . ?
Pb2 I7 Pb1 96.582(14) 3_544 . ?
I3 Ag1 I7 129.10(3) 1_545 . ?
I3 Ag1 I6 108.87(3) 1_545 1_545 ?
I7 Ag1 I6 109.37(3) . 1_545 ?
I3 Ag1 I6 103.91(3) 1_545 3_544 ?
I7 Ag1 I6 105.49(3) . 3_544 ?
I6 Ag1 I6 94.13(2) 1_545 3_544 ?
I3 Ag1 Pb2 58.935(17) 1_545 1_545 ?
I7 Ag1 Pb2 171.37(3) . 1_545 ?
I6 Ag1 Pb2 67.297(17) 1_545 1_545 ?
I6 Ag1 Pb2 67.461(17) 3_544 1_545 ?
I3 Ag1 Pb2 168.74(3) 1_545 3_544 ?
I7 Ag1 Pb2 61.112(16) . 3_544 ?
I6 Ag1 Pb2 67.596(19) 1_545 3_544 ?
I6 Ag1 Pb2 66.389(18) 3_544 3_544 ?
Pb2 Ag1 Pb2 110.603(19) 1_545 3_544 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.62
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.267
_refine_diff_density_min         -1.356
_refine_diff_density_rms         0.166

####################################################################### 
# 
# 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_C30N6H24FeAgPb2Br7
_database_code_depnum_ccdc_archive 'CCDC 1478316'
_audit_update_record             
;
2017-05-04 deposited with the CCDC.
2017-06-16 downloaded from the CCDC.
;
#================================================  

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C30N6H24FeAgPb2Br7
_chemical_formula_sum            'C30 H24 Ag Br7 Fe N6 Pb2'
_chemical_formula_weight         1605.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 '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                   12.623(2)
_cell_length_b                   13.165(2)
_cell_length_c                   24.170(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.377(7)
_cell_angle_gamma                90.00
_cell_volume                     3811.8(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      26.11

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2911
_exptl_absorpt_coefficient_mu    17.055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1841
_exptl_absorpt_correction_T_max  0.2341
_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 SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43678
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         27.57
_reflns_number_total             8727
_reflns_number_gt                6759
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_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)+(0.0357P)²+1.5147P] 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         8727
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0735
_refine_ls_wR_factor_gt          0.0678
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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
Fe1 Fe 0.41788(6) -0.55299(5) -0.19572(3) 0.02029(16) Uani 1 1 d . . .
N1 N 0.3338(4) -0.6804(3) -0.22015(19) 0.0258(10) Uani 1 1 d . . .
N2 N 0.4571(3) -0.6177(3) -0.11870(18) 0.0228(10) Uani 1 1 d . . .
N3 N 0.2878(4) -0.4862(3) -0.18265(18) 0.0246(10) Uani 1 1 d . . .
N4 N 0.4904(4) -0.4247(3) -0.16314(18) 0.0235(10) Uani 1 1 d . . .
N5 N 0.3874(4) -0.5009(3) -0.27548(19) 0.0240(10) Uani 1 1 d . . .
N6 N 0.5537(4) -0.6038(3) -0.21056(19) 0.0225(10) Uani 1 1 d . . .
C1 C 0.2661(5) -0.7047(5) -0.2739(3) 0.0345(14) Uani 1 1 d . . .
H1 H 0.2660 -0.6635 -0.3052 0.041 Uiso 1 1 calc R . .
C2 C 0.1969(5) -0.7885(5) -0.2841(3) 0.0412(16) Uani 1 1 d . . .
H2 H 0.1490 -0.8017 -0.3214 0.049 Uiso 1 1 calc R . .
C3 C 0.1995(6) -0.8522(5) -0.2388(3) 0.0458(17) Uani 1 1 d . . .
H3 H 0.1544 -0.9096 -0.2451 0.055 Uiso 1 1 calc R . .
C4 C 0.2694(5) -0.8300(5) -0.1846(3) 0.0422(16) Uani 1 1 d . . .
H4 H 0.2715 -0.8725 -0.1535 0.051 Uiso 1 1 calc R . .
C5 C 0.3372(5) -0.7448(4) -0.1752(2) 0.0278(12) Uani 1 1 d . . .
C6 C 0.4134(4) -0.7123(4) -0.1192(2) 0.0258(12) Uani 1 1 d . . .
C7 C 0.4439(5) -0.7738(5) -0.0700(3) 0.0361(14) Uani 1 1 d . . .
H7 H 0.4143 -0.8387 -0.0713 0.043 Uiso 1 1 calc R . .
C8 C 0.5180(6) -0.7375(5) -0.0199(3) 0.0414(16) Uani 1 1 d . . .
H8 H 0.5415 -0.7789 0.0129 0.050 Uiso 1 1 calc R . .
C9 C 0.5575(5) -0.6407(5) -0.0176(3) 0.0375(15) Uani 1 1 d . . .
H9 H 0.6052 -0.6142 0.0169 0.045 Uiso 1 1 calc R . .
C10 C 0.5248(4) -0.5828(5) -0.0682(2) 0.0292(13) Uani 1 1 d . . .
H10 H 0.5514 -0.5167 -0.0667 0.035 Uiso 1 1 calc R . .
C11 C 0.1861(5) -0.5245(5) -0.1907(2) 0.0310(13) Uani 1 1 d . . .
H11 H 0.1717 -0.5906 -0.2047 0.037 Uiso 1 1 calc R . .
C12 C 0.1009(5) -0.4704(5) -0.1793(3) 0.0392(15) Uani 1 1 d . . .
H12 H 0.0309 -0.4995 -0.1859 0.047 Uiso 1 1 calc R . .
C13 C 0.1216(5) -0.3749(6) -0.1586(3) 0.0468(17) Uani 1 1 d . . .
H13 H 0.0656 -0.3372 -0.1508 0.056 Uiso 1 1 calc R . .
C14 C 0.2253(5) -0.3338(5) -0.1489(3) 0.0413(16) Uani 1 1 d . . .
H14 H 0.2402 -0.2680 -0.1347 0.050 Uiso 1 1 calc R . .
C15 C 0.3076(4) -0.3906(4) -0.1605(2) 0.0253(12) Uani 1 1 d . . .
C16 C 0.4221(4) -0.3557(4) -0.1496(2) 0.0223(11) Uani 1 1 d . . .
C17 C 0.4627(5) -0.2640(4) -0.1239(3) 0.0354(14) Uani 1 1 d . . .
H17 H 0.4145 -0.2171 -0.1158 0.042 Uiso 1 1 calc R . .
C18 C 0.5741(6) -0.2418(4) -0.1104(3) 0.0404(16) Uani 1 1 d . . .
H18 H 0.6020 -0.1805 -0.0927 0.048 Uiso 1 1 calc R . .
C19 C 0.6441(5) -0.3116(4) -0.1235(3) 0.0357(14) Uani 1 1 d . . .
H19 H 0.7202 -0.2989 -0.1142 0.043 Uiso 1 1 calc R . .
C20 C 0.5985(4) -0.4000(4) -0.1506(2) 0.0291(13) Uani 1 1 d . . .
H20 H 0.6453 -0.4456 -0.1610 0.035 Uiso 1 1 calc R . .
C21 C 0.2939(5) -0.4540(4) -0.3083(2) 0.0313(13) Uani 1 1 d . . .
H21 H 0.2360 -0.4442 -0.2928 0.038 Uiso 1 1 calc R . .
C22 C 0.2808(5) -0.4200(4) -0.3641(2) 0.0339(14) Uani 1 1 d . . .
H22 H 0.2149 -0.3883 -0.3857 0.041 Uiso 1 1 calc R . .
C23 C 0.3666(5) -0.4334(5) -0.3877(3) 0.0381(15) Uani 1 1 d . . .
H23 H 0.3597 -0.4111 -0.4252 0.046 Uiso 1 1 calc R . .
C24 C 0.4613(5) -0.4801(5) -0.3543(2) 0.0340(14) Uani 1 1 d . . .
H24 H 0.5205 -0.4892 -0.3689 0.041 Uiso 1 1 calc R . .
C25 C 0.4707(5) -0.5144(4) -0.2988(2) 0.0252(12) Uani 1 1 d . . .
C26 C 0.5666(4) -0.5705(4) -0.2614(2) 0.0229(11) Uani 1 1 d . . .
C27 C 0.6642(5) -0.5895(5) -0.2749(3) 0.0353(14) Uani 1 1 d . . .
H27 H 0.6716 -0.5668 -0.3099 0.042 Uiso 1 1 calc R . .
C28 C 0.7493(5) -0.6420(5) -0.2361(3) 0.0393(15) Uani 1 1 d . . .
H28 H 0.8162 -0.6527 -0.2437 0.047 Uiso 1 1 calc R . .
C29 C 0.7348(5) -0.6788(5) -0.1858(3) 0.0373(15) Uani 1 1 d . . .
H29 H 0.7903 -0.7173 -0.1598 0.045 Uiso 1 1 calc R . .
C30 C 0.6371(5) -0.6578(4) -0.1743(3) 0.0322(13) Uani 1 1 d . . .
H30 H 0.6285 -0.6822 -0.1399 0.039 Uiso 1 1 calc R . .
Pb1 Pb -0.098679(19) -0.537178(17) -0.432445(10) 0.03135(7) Uani 1 1 d . . .
Pb2 Pb -0.054412(19) -0.199373(17) -0.476597(11) 0.03361(7) Uani 1 1 d . . .
Ag1 Ag -0.13997(5) -0.94569(4) -0.48430(3) 0.06272(18) Uani 1 1 d . . .
Br1 Br -0.02311(6) -0.32786(5) -0.37669(3) 0.04816(18) Uani 1 1 d . . .
Br2 Br -0.03791(7) -0.60519(6) -0.32018(3) 0.05438(19) Uani 1 1 d . . .
Br3 Br -0.13885(5) -0.37140(5) -0.55009(3) 0.04462(16) Uani 1 1 d . . .
Br4 Br -0.17051(5) -0.74955(4) -0.50216(3) 0.03848(15) Uani 1 1 d . . .
Br5 Br -0.25678(5) -0.09783(5) -0.46771(3) 0.04160(16) Uani 1 1 d . . .
Br6 Br -0.08391(5) -0.02034(5) -0.58386(3) 0.04173(16) Uani 1 1 d . . .
Br7 Br -0.32493(5) -0.53466(5) -0.43900(3) 0.04162(16) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.963(4) . ?
Fe1 N4 1.964(4) . ?
Fe1 N5 1.967(4) . ?
Fe1 N1 1.974(4) . ?
Fe1 N3 1.974(4) . ?
Fe1 N6 1.976(4) . ?
N1 C1 1.349(7) . ?
N1 C5 1.369(7) . ?
N2 C10 1.332(7) . ?
N2 C6 1.361(7) . ?
N3 C11 1.335(7) . ?
N3 C15 1.359(7) . ?
N4 C20 1.341(7) . ?
N4 C16 1.362(6) . ?
N5 C21 1.346(7) . ?
N5 C25 1.351(6) . ?
N6 C30 1.342(7) . ?
N6 C26 1.362(7) . ?
C1 C2 1.380(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.361(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.455(8) . ?
C6 C7 1.388(8) . ?
C7 C8 1.363(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.363(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.387(8) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.388(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.348(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.459(7) . ?
C16 C17 1.380(8) . ?
C17 C18 1.370(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.371(8) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.382(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.385(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.361(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.463(7) . ?
C26 C27 1.393(7) . ?
C27 C28 1.370(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.373(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.373(8) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
Pb1 Br2 2.7277(8) . ?
Pb1 Br7 2.8102(8) . ?
Pb1 Br1 3.0836(8) . ?
Pb1 Br4 3.2427(8) . ?
Pb1 Br3 3.3787(8) 3_544 ?
Pb1 Br3 3.4923(8) . ?
Pb2 Br3 2.8682(8) . ?
Pb2 Br1 2.8717(8) . ?
Pb2 Br5 2.9503(7) . ?
Pb2 Br4 3.1138(8) 3_544 ?
Pb2 Br6 3.4361(8) . ?
Pb2 Br6 3.4556(8) 3_554 ?
Pb2 Ag1 3.4674(7) 3_544 ?
Pb2 Ag1 3.4968(8) 1_565 ?
Ag1 Br5 2.5922(9) 1_545 ?
Ag1 Br4 2.6264(9) . ?
Ag1 Br6 2.8221(10) 3_544 ?
Ag1 Br6 2.8861(10) 1_545 ?
Ag1 Pb2 3.4674(7) 3_544 ?
Ag1 Pb2 3.4968(8) 1_545 ?
Br3 Pb1 3.3787(8) 3_544 ?
Br4 Pb2 3.1139(8) 3_544 ?
Br5 Ag1 2.5922(9) 1_565 ?
Br6 Ag1 2.8222(10) 3_544 ?
Br6 Ag1 2.8861(10) 1_565 ?
Br6 Pb2 3.4556(8) 3_554 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N4 92.68(18) . . ?
N2 Fe1 N5 173.57(18) . . ?
N4 Fe1 N5 90.87(18) . . ?
N2 Fe1 N1 82.29(18) . . ?
N4 Fe1 N1 171.86(18) . . ?
N5 Fe1 N1 94.75(18) . . ?
N2 Fe1 N3 90.87(17) . . ?
N4 Fe1 N3 81.88(18) . . ?
N5 Fe1 N3 94.94(18) . . ?
N1 Fe1 N3 91.75(18) . . ?
N2 Fe1 N6 92.97(18) . . ?
N4 Fe1 N6 92.41(17) . . ?
N5 Fe1 N6 81.53(18) . . ?
N1 Fe1 N6 94.24(18) . . ?
N3 Fe1 N6 173.27(18) . . ?
C1 N1 C5 118.0(5) . . ?
C1 N1 Fe1 127.4(4) . . ?
C5 N1 Fe1 114.2(4) . . ?
C10 N2 C6 117.7(5) . . ?
C10 N2 Fe1 128.1(4) . . ?
C6 N2 Fe1 114.1(3) . . ?
C11 N3 C15 117.2(5) . . ?
C11 N3 Fe1 128.2(4) . . ?
C15 N3 Fe1 114.6(3) . . ?
C20 N4 C16 117.4(5) . . ?
C20 N4 Fe1 127.7(4) . . ?
C16 N4 Fe1 114.8(3) . . ?
C21 N5 C25 117.9(5) . . ?
C21 N5 Fe1 126.9(4) . . ?
C25 N5 Fe1 115.2(4) . . ?
C30 N6 C26 117.8(5) . . ?
C30 N6 Fe1 127.5(4) . . ?
C26 N6 Fe1 114.4(3) . . ?
N1 C1 C2 122.4(6) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.4(6) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 118.9(6) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 120.7(6) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 120.5(5) . . ?
N1 C5 C6 113.7(5) . . ?
C4 C5 C6 125.7(5) . . ?
N2 C6 C7 121.6(5) . . ?
N2 C6 C5 115.1(5) . . ?
C7 C6 C5 123.2(5) . . ?
C8 C7 C6 119.0(6) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 120.2(6) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 118.4(6) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 123.0(6) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
N3 C11 C12 123.1(5) . . ?
N3 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C13 C12 C11 118.8(6) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C14 119.6(6) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 119.6(6) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N3 C15 C14 121.6(5) . . ?
N3 C15 C16 114.3(4) . . ?
C14 C15 C16 124.0(5) . . ?
N4 C16 C17 121.2(5) . . ?
N4 C16 C15 114.3(4) . . ?
C17 C16 C15 124.3(5) . . ?
C18 C17 C16 120.1(6) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 119.2(6) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C20 C19 C18 118.2(6) . . ?
C20 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
N4 C20 C19 123.9(5) . . ?
N4 C20 H20 118.1 . . ?
C19 C20 H20 118.1 . . ?
N5 C21 C22 122.4(5) . . ?
N5 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C21 C22 C23 119.5(5) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 117.9(6) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C23 C24 C25 120.8(6) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
N5 C25 C24 121.4(5) . . ?
N5 C25 C26 114.2(5) . . ?
C24 C25 C26 124.3(5) . . ?
N6 C26 C27 121.3(5) . . ?
N6 C26 C25 114.1(4) . . ?
C27 C26 C25 124.6(5) . . ?
C28 C27 C26 119.4(5) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 119.3(6) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C28 C29 C30 119.1(6) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
N6 C30 C29 123.0(6) . . ?
N6 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
Br2 Pb1 Br7 91.26(2) . . ?
Br2 Pb1 Br1 84.69(2) . . ?
Br7 Pb1 Br1 100.54(2) . . ?
Br2 Pb1 Br4 100.30(2) . . ?
Br7 Pb1 Br4 82.425(18) . . ?
Br1 Pb1 Br4 174.196(19) . . ?
Br2 Pb1 Br3 91.44(2) . 3_544 ?
Br7 Pb1 Br3 157.416(19) . 3_544 ?
Br1 Pb1 Br3 102.03(2) . 3_544 ?
Br4 Pb1 Br3 75.031(17) . 3_544 ?
Br2 Pb1 Br3 159.75(2) . . ?
Br7 Pb1 Br3 93.59(2) . . ?
Br1 Pb1 Br3 75.10(2) . . ?
Br4 Pb1 Br3 99.83(2) . . ?
Br3 Pb1 Br3 91.585(17) 3_544 . ?
Br3 Pb2 Br1 88.93(2) . . ?
Br3 Pb2 Br5 103.98(2) . . ?
Br1 Pb2 Br5 95.65(2) . . ?
Br3 Pb2 Br4 84.69(2) . 3_544 ?
Br1 Pb2 Br4 96.92(2) . 3_544 ?
Br5 Pb2 Br4 164.852(19) . 3_544 ?
Br3 Pb2 Br6 98.26(2) . . ?
Br1 Pb2 Br6 172.722(19) . . ?
Br5 Pb2 Br6 81.592(19) . . ?
Br4 Pb2 Br6 84.911(18) 3_544 . ?
Br3 Pb2 Br6 164.23(2) . 3_554 ?
Br1 Pb2 Br6 102.73(2) . 3_554 ?
Br5 Pb2 Br6 85.62(2) . 3_554 ?
Br4 Pb2 Br6 83.398(18) 3_544 3_554 ?
Br6 Pb2 Br6 70.42(2) . 3_554 ?
Br3 Pb2 Ag1 115.02(2) . 3_544 ?
Br1 Pb2 Ag1 129.20(2) . 3_544 ?
Br5 Pb2 Ag1 118.27(2) . 3_544 ?
Br4 Pb2 Ag1 46.659(16) 3_544 3_544 ?
Br6 Pb2 Ag1 48.258(17) . 3_544 ?
Br6 Pb2 Ag1 49.275(17) 3_554 3_544 ?
Br3 Pb2 Ag1 132.29(2) . 1_565 ?
Br1 Pb2 Ag1 124.45(2) . 1_565 ?
Br5 Pb2 Ag1 46.464(16) . 1_565 ?
Br4 Pb2 Ag1 118.673(16) 3_544 1_565 ?
Br6 Pb2 Ag1 49.192(17) . 1_565 ?
Br6 Pb2 Ag1 47.894(18) 3_554 1_565 ?
Ag1 Pb2 Ag1 72.100(18) 3_544 1_565 ?
Br5 Ag1 Br4 136.38(3) 1_545 . ?
Br5 Ag1 Br6 107.52(3) 1_545 3_544 ?
Br4 Ag1 Br6 108.65(3) . 3_544 ?
Br5 Ag1 Br6 99.61(3) 1_545 1_545 ?
Br4 Ag1 Br6 105.05(3) . 1_545 ?
Br6 Ag1 Br6 88.23(3) 3_544 1_545 ?
Br5 Ag1 Pb2 162.49(3) 1_545 3_544 ?
Br4 Ag1 Pb2 59.571(19) . 3_544 ?
Br6 Ag1 Pb2 65.29(2) 3_544 3_544 ?
Br6 Ag1 Pb2 65.148(19) 1_545 3_544 ?
Br5 Ag1 Pb2 55.60(2) 1_545 1_545 ?
Br4 Ag1 Pb2 167.07(3) . 1_545 ?
Br6 Ag1 Pb2 65.289(19) 3_544 1_545 ?
Br6 Ag1 Pb2 64.307(19) 1_545 1_545 ?
Pb2 Ag1 Pb2 107.900(18) 3_544 1_545 ?
Pb2 Br1 Pb1 102.55(2) . . ?
Pb2 Br3 Pb1 100.81(2) . 3_544 ?
Pb2 Br3 Pb1 93.38(2) . . ?
Pb1 Br3 Pb1 88.417(17) 3_544 . ?
Ag1 Br4 Pb2 73.77(2) . 3_544 ?
Ag1 Br4 Pb1 139.44(3) . . ?
Pb2 Br4 Pb1 98.729(19) 3_544 . ?
Ag1 Br5 Pb2 77.94(2) 1_565 . ?
Ag1 Br6 Ag1 91.77(3) 3_544 1_565 ?
Ag1 Br6 Pb2 66.45(2) 3_544 . ?
Ag1 Br6 Pb2 66.50(2) 1_565 . ?
Ag1 Br6 Pb2 66.817(19) 3_544 3_554 ?
Ag1 Br6 Pb2 65.575(18) 1_565 3_554 ?
Pb2 Br6 Pb2 109.58(2) . 3_554 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.183
_refine_diff_density_min         -1.932
_refine_diff_density_rms         0.186

####################################################################### 
# 
# 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_C30N6H24NiAgPb2Br7
_database_code_depnum_ccdc_archive 'CCDC 1478321'
_audit_update_record             
;
2017-05-04 deposited with the CCDC.
2017-06-16 downloaded from the CCDC.
;
#================================================ 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C30N6H24NiAgPb2Br7
_chemical_formula_sum            'C30 H24 Ag Br7 N6 Ni Pb2'
_chemical_formula_weight         1608.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
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                   12.6772(19)
_cell_length_b                   13.165(2)
_cell_length_c                   24.569(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.433(7)
_cell_angle_gamma                90.00
_cell_volume                     3890.1(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6635
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      23.82

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2919
_exptl_absorpt_coefficient_mu    16.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1869
_exptl_absorpt_correction_T_max  0.2374
_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 SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44805
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         27.70
_reflns_number_total             9009
_reflns_number_gt                6244
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_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)+(0.0174P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9009
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0591
_refine_ls_wR_factor_gt          0.0524
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.003
_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
Ni1 Ni 0.58178(6) -0.44728(5) -0.30246(3) 0.02432(16) Uani 1 1 d . . .
N1 N 0.6707(4) -0.3128(3) -0.27993(18) 0.0276(11) Uani 1 1 d . . .
N2 N 0.5426(4) -0.3770(3) -0.38162(18) 0.0278(11) Uani 1 1 d . . .
N3 N 0.7156(4) -0.5225(3) -0.31679(18) 0.0282(11) Uani 1 1 d . . .
N4 N 0.5076(4) -0.5831(3) -0.33732(18) 0.0276(11) Uani 1 1 d . . .
N5 N 0.6099(4) -0.4989(3) -0.21940(18) 0.0251(11) Uani 1 1 d . . .
N6 N 0.4394(4) -0.3950(3) -0.28509(18) 0.0267(11) Uani 1 1 d . . .
C1 C 0.7391(5) -0.2869(4) -0.2282(3) 0.0389(16) Uani 1 1 d . . .
H1 H 0.7401 -0.3270 -0.1968 0.047 Uiso 1 1 calc R . .
C2 C 0.8077(5) -0.2042(5) -0.2194(3) 0.0479(18) Uani 1 1 d . . .
H2 H 0.8534 -0.1876 -0.1827 0.057 Uiso 1 1 calc R . .
C3 C 0.8077(6) -0.1464(5) -0.2655(3) 0.056(2) Uani 1 1 d . . .
H3 H 0.8556 -0.0911 -0.2605 0.067 Uiso 1 1 calc R . .
C4 C 0.7378(6) -0.1694(5) -0.3187(3) 0.0481(18) Uani 1 1 d . . .
H4 H 0.7361 -0.1296 -0.3503 0.058 Uiso 1 1 calc R . .
C5 C 0.6691(5) -0.2539(4) -0.3247(2) 0.0312(14) Uani 1 1 d . . .
C6 C 0.5900(5) -0.2848(4) -0.3807(2) 0.0297(14) Uani 1 1 d . . .
C7 C 0.5628(6) -0.2239(5) -0.4286(3) 0.0435(17) Uani 1 1 d . . .
H7 H 0.5954 -0.1603 -0.4271 0.052 Uiso 1 1 calc R . .
C8 C 0.4866(6) -0.2580(5) -0.4788(3) 0.0494(19) Uani 1 1 d . . .
H8 H 0.4652 -0.2163 -0.5110 0.059 Uiso 1 1 calc R . .
C9 C 0.4434(5) -0.3523(5) -0.4810(2) 0.0418(17) Uani 1 1 d . . .
H9 H 0.3953 -0.3781 -0.5150 0.050 Uiso 1 1 calc R . .
C10 C 0.4726(5) -0.4100(5) -0.4310(2) 0.0373(15) Uani 1 1 d . . .
H10 H 0.4418 -0.4744 -0.4322 0.045 Uiso 1 1 calc R . .
C11 C 0.8171(5) -0.4850(5) -0.3079(2) 0.0359(15) Uani 1 1 d . . .
H11 H 0.8340 -0.4211 -0.2913 0.043 Uiso 1 1 calc R . .
C12 C 0.8984(5) -0.5381(5) -0.3225(3) 0.0429(17) Uani 1 1 d . . .
H12 H 0.9686 -0.5100 -0.3160 0.051 Uiso 1 1 calc R . .
C13 C 0.8745(6) -0.6324(5) -0.3464(3) 0.0476(18) Uani 1 1 d . . .
H13 H 0.9285 -0.6698 -0.3559 0.057 Uiso 1 1 calc R . .
C14 C 0.7701(5) -0.6709(5) -0.3562(3) 0.0416(16) Uani 1 1 d . . .
H14 H 0.7524 -0.7348 -0.3727 0.050 Uiso 1 1 calc R . .
C15 C 0.6910(5) -0.6155(4) -0.3416(2) 0.0275(13) Uani 1 1 d . . .
C16 C 0.5752(5) -0.6484(4) -0.3522(2) 0.0262(13) Uani 1 1 d . . .
C17 C 0.5339(5) -0.7404(4) -0.3797(2) 0.0377(15) Uani 1 1 d . . .
H17 H 0.5813 -0.7860 -0.3892 0.045 Uiso 1 1 calc R . .
C18 C 0.4222(6) -0.7623(5) -0.3925(3) 0.0430(17) Uani 1 1 d . . .
H18 H 0.3933 -0.8225 -0.4110 0.052 Uiso 1 1 calc R . .
C19 C 0.3547(5) -0.6948(4) -0.3776(2) 0.0364(15) Uani 1 1 d . . .
H19 H 0.2790 -0.7078 -0.3864 0.044 Uiso 1 1 calc R . .
C20 C 0.3997(5) -0.6071(4) -0.3496(2) 0.0354(15) Uani 1 1 d . . .
H20 H 0.3534 -0.5624 -0.3385 0.043 Uiso 1 1 calc R . .
C21 C 0.7016(5) -0.5456(4) -0.1868(2) 0.0375(15) Uani 1 1 d . . .
H21 H 0.7602 -0.5549 -0.2014 0.045 Uiso 1 1 calc R . .
C22 C 0.7131(5) -0.5805(4) -0.1327(2) 0.0368(15) Uani 1 1 d . . .
H22 H 0.7786 -0.6124 -0.1114 0.044 Uiso 1 1 calc R . .
C23 C 0.6280(5) -0.5684(5) -0.1103(3) 0.0431(17) Uani 1 1 d . . .
H23 H 0.6339 -0.5919 -0.0738 0.052 Uiso 1 1 calc R . .
C24 C 0.5334(5) -0.5204(5) -0.1437(3) 0.0398(16) Uani 1 1 d . . .
H24 H 0.4739 -0.5114 -0.1297 0.048 Uiso 1 1 calc R . .
C25 C 0.5258(5) -0.4852(4) -0.1978(2) 0.0247(13) Uani 1 1 d . . .
C26 C 0.4291(5) -0.4287(4) -0.2348(2) 0.0272(13) Uani 1 1 d . . .
C27 C 0.3327(5) -0.4129(5) -0.2220(3) 0.0385(16) Uani 1 1 d . . .
H27 H 0.3253 -0.4388 -0.1882 0.046 Uiso 1 1 calc R . .
C28 C 0.2469(6) -0.3588(5) -0.2589(3) 0.0482(18) Uani 1 1 d . . .
H28 H 0.1822 -0.3461 -0.2499 0.058 Uiso 1 1 calc R . .
C29 C 0.2585(5) -0.3236(4) -0.3097(3) 0.0399(16) Uani 1 1 d . . .
H29 H 0.2015 -0.2874 -0.3356 0.048 Uiso 1 1 calc R . .
C30 C 0.3551(5) -0.3430(4) -0.3211(3) 0.0391(16) Uani 1 1 d . . .
H30 H 0.3628 -0.3191 -0.3553 0.047 Uiso 1 1 calc R . .
Pb1 Pb 0.096062(19) -0.462724(17) -0.066800(10) 0.03301(7) Uani 1 1 d . . .
Pb2 Pb 0.05533(2) -0.800728(17) -0.022472(11) 0.03525(7) Uani 1 1 d . . .
Ag1 Ag 0.13995(5) -0.05332(4) -0.01464(3) 0.06420(18) Uani 1 1 d . . .
Br1 Br 0.03359(7) -0.39812(6) -0.17825(3) 0.0579(2) Uani 1 1 d . . .
Br2 Br 0.02050(6) -0.67177(5) -0.12052(3) 0.05074(19) Uani 1 1 d . . .
Br3 Br 0.32163(5) -0.46414(5) -0.06024(3) 0.04288(17) Uani 1 1 d . . .
Br4 Br 0.13808(6) -0.62618(5) 0.04874(3) 0.04704(18) Uani 1 1 d . . .
Br5 Br 0.08263(5) -0.98018(5) 0.08239(3) 0.04818(18) Uani 1 1 d . . .
Br6 Br 0.16810(5) -0.24987(4) 0.00207(3) 0.04141(16) Uani 1 1 d . . .
Br7 Br 0.25638(5) -0.90321(5) -0.03231(3) 0.04561(17) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N2 2.068(4) . ?
Ni1 N5 2.072(4) . ?
Ni1 N4 2.075(4) . ?
Ni1 N1 2.078(4) . ?
Ni1 N3 2.089(4) . ?
Ni1 N6 2.098(4) . ?
N1 C1 1.337(7) . ?
N1 C5 1.341(7) . ?
N2 C10 1.330(7) . ?
N2 C6 1.351(7) . ?
N3 C11 1.330(7) . ?
N3 C15 1.359(7) . ?
N4 C16 1.343(6) . ?
N4 C20 1.343(7) . ?
N5 C21 1.335(7) . ?
N5 C25 1.344(6) . ?
N6 C30 1.340(7) . ?
N6 C26 1.357(6) . ?
C1 C2 1.368(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.364(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.362(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.480(8) . ?
C6 C7 1.375(8) . ?
C7 C8 1.380(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.352(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.389(8) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.383(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.366(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.366(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.375(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.473(8) . ?
C16 C17 1.404(7) . ?
C17 C18 1.382(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.361(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.372(8) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.368(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.367(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.375(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.476(7) . ?
C26 C27 1.371(7) . ?
C27 C28 1.375(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.381(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.365(8) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
Pb1 Br1 2.7344(8) . ?
Pb1 Br3 2.8128(8) . ?
Pb1 Br2 3.0715(8) . ?
Pb1 Br6 3.2515(8) . ?
Pb1 Br4 3.3482(8) 3_545 ?
Pb1 Br4 3.4665(8) . ?
Pb2 Br2 2.8649(8) . ?
Pb2 Br4 2.8777(8) . ?
Pb2 Br7 2.9606(8) . ?
Pb2 Br6 3.1009(8) 3_545 ?
Pb2 Br5 3.4315(8) . ?
Pb2 Br5 3.4521(8) 3_535 ?
Pb2 Ag1 3.4756(7) 3_545 ?
Pb2 Ag1 3.4808(7) 1_545 ?
Ag1 Br7 2.5841(9) 1_565 ?
Ag1 Br6 2.6265(9) . ?
Ag1 Br5 2.8209(10) 3_545 ?
Ag1 Br5 2.8695(10) 1_565 ?
Ag1 Pb2 3.4755(7) 3_545 ?
Ag1 Pb2 3.4808(7) 1_565 ?
Br4 Pb1 3.3482(8) 3_545 ?
Br5 Ag1 2.8209(10) 3_545 ?
Br5 Ag1 2.8695(10) 1_545 ?
Br5 Pb2 3.4521(8) 3_535 ?
Br6 Pb2 3.1009(8) 3_545 ?
Br7 Ag1 2.5841(9) 1_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N5 171.33(17) . . ?
N2 Ni1 N4 93.14(18) . . ?
N5 Ni1 N4 92.21(17) . . ?
N2 Ni1 N1 79.51(18) . . ?
N5 Ni1 N1 96.14(17) . . ?
N4 Ni1 N1 168.85(17) . . ?
N2 Ni1 N3 91.16(17) . . ?
N5 Ni1 N3 96.57(17) . . ?
N4 Ni1 N3 78.92(18) . . ?
N1 Ni1 N3 92.75(18) . . ?
N2 Ni1 N6 94.48(17) . . ?
N5 Ni1 N6 78.38(17) . . ?
N4 Ni1 N6 93.45(18) . . ?
N1 Ni1 N6 95.46(17) . . ?
N3 Ni1 N6 170.76(18) . . ?
C1 N1 C5 118.1(5) . . ?
C1 N1 Ni1 127.2(4) . . ?
C5 N1 Ni1 114.1(4) . . ?
C10 N2 C6 118.3(5) . . ?
C10 N2 Ni1 127.2(4) . . ?
C6 N2 Ni1 114.4(4) . . ?
C11 N3 C15 118.8(5) . . ?
C11 N3 Ni1 126.2(4) . . ?
C15 N3 Ni1 114.8(4) . . ?
C16 N4 C20 118.7(5) . . ?
C16 N4 Ni1 114.8(4) . . ?
C20 N4 Ni1 126.3(4) . . ?
C21 N5 C25 118.2(5) . . ?
C21 N5 Ni1 126.1(4) . . ?
C25 N5 Ni1 115.7(4) . . ?
C30 N6 C26 118.8(5) . . ?
C30 N6 Ni1 126.2(4) . . ?
C26 N6 Ni1 114.5(4) . . ?
N1 C1 C2 122.8(6) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.7(6) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 120.2(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 118.4(6) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 121.9(6) . . ?
N1 C5 C6 115.7(5) . . ?
C4 C5 C6 122.4(5) . . ?
N2 C6 C7 121.3(6) . . ?
N2 C6 C5 115.5(5) . . ?
C7 C6 C5 123.2(6) . . ?
C6 C7 C8 119.4(6) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 119.6(6) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 118.4(6) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 122.8(6) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N3 C11 C12 122.0(6) . . ?
N3 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C13 C12 C11 119.3(6) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 118.9(6) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C13 C14 C15 120.2(6) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
N3 C15 C14 120.8(5) . . ?
N3 C15 C16 114.8(5) . . ?
C14 C15 C16 124.4(5) . . ?
N4 C16 C17 120.7(5) . . ?
N4 C16 C15 116.7(5) . . ?
C17 C16 C15 122.5(5) . . ?
C18 C17 C16 119.2(6) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C19 C18 C17 119.3(6) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 119.1(6) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
N4 C20 C19 122.9(6) . . ?
N4 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
N5 C21 C22 122.9(6) . . ?
N5 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C21 C22 C23 119.7(6) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 117.7(6) . . ?
C22 C23 H23 121.2 . . ?
C24 C23 H23 121.2 . . ?
C23 C24 C25 120.7(6) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
N5 C25 C24 120.8(5) . . ?
N5 C25 C26 115.7(5) . . ?
C24 C25 C26 123.5(5) . . ?
N6 C26 C27 120.6(5) . . ?
N6 C26 C25 115.1(5) . . ?
C27 C26 C25 124.2(5) . . ?
C26 C27 C28 120.2(6) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 118.8(6) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C30 C29 C28 118.8(6) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
N6 C30 C29 122.7(6) . . ?
N6 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
Br1 Pb1 Br3 91.53(2) . . ?
Br1 Pb1 Br2 84.04(2) . . ?
Br3 Pb1 Br2 101.07(2) . . ?
Br1 Pb1 Br6 101.41(2) . . ?
Br3 Pb1 Br6 82.111(18) . . ?
Br2 Pb1 Br6 173.686(19) . . ?
Br1 Pb1 Br4 92.05(2) . 3_545 ?
Br3 Pb1 Br4 157.298(19) . 3_545 ?
Br2 Pb1 Br4 101.60(2) . 3_545 ?
Br6 Pb1 Br4 75.206(18) . 3_545 ?
Br1 Pb1 Br4 159.06(2) . . ?
Br3 Pb1 Br4 93.37(2) . . ?
Br2 Pb1 Br4 75.05(2) . . ?
Br6 Pb1 Br4 99.42(2) . . ?
Br4 Pb1 Br4 91.238(18) 3_545 . ?
Br2 Pb2 Br4 88.15(2) . . ?
Br2 Pb2 Br7 96.27(2) . . ?
Br4 Pb2 Br7 104.82(2) . . ?
Br2 Pb2 Br6 95.90(2) . 3_545 ?
Br4 Pb2 Br6 84.62(2) . 3_545 ?
Br7 Pb2 Br6 164.813(19) . 3_545 ?
Br2 Pb2 Br5 172.502(19) . . ?
Br4 Pb2 Br5 99.35(2) . . ?
Br7 Pb2 Br5 82.097(19) . . ?
Br6 Pb2 Br5 84.662(18) 3_545 . ?
Br2 Pb2 Br5 102.35(2) . 3_535 ?
Br4 Pb2 Br5 164.71(2) . 3_535 ?
Br7 Pb2 Br5 85.27(2) . 3_535 ?
Br6 Pb2 Br5 83.278(18) 3_545 3_535 ?
Br5 Pb2 Br5 70.26(2) . 3_535 ?
Br2 Pb2 Ag1 127.95(2) . 3_545 ?
Br4 Pb2 Ag1 115.78(2) . 3_545 ?
Br7 Pb2 Ag1 118.20(2) . 3_545 ?
Br6 Pb2 Ag1 46.650(17) 3_545 3_545 ?
Br5 Pb2 Ag1 48.204(17) . 3_545 ?
Br5 Pb2 Ag1 48.938(16) 3_535 3_545 ?
Br2 Pb2 Ag1 125.13(2) . 1_545 ?
Br4 Pb2 Ag1 133.04(2) . 1_545 ?
Br7 Pb2 Ag1 46.438(16) . 1_545 ?
Br6 Pb2 Ag1 118.530(16) 3_545 1_545 ?
Br5 Pb2 Ag1 49.049(17) . 1_545 ?
Br5 Pb2 Ag1 48.017(18) 3_535 1_545 ?
Ag1 Pb2 Ag1 71.941(18) 3_545 1_545 ?
Br7 Ag1 Br6 136.31(3) 1_565 . ?
Br7 Ag1 Br5 107.41(3) 1_565 3_545 ?
Br6 Ag1 Br5 107.90(3) . 3_545 ?
Br7 Ag1 Br5 101.02(3) 1_565 1_565 ?
Br6 Ag1 Br5 104.97(3) . 1_565 ?
Br5 Ag1 Br5 88.22(3) 3_545 1_565 ?
Br7 Ag1 Pb2 163.52(3) 1_565 3_545 ?
Br6 Ag1 Pb2 59.149(19) . 3_545 ?
Br5 Ag1 Pb2 65.08(2) 3_545 3_545 ?
Br5 Ag1 Pb2 65.11(2) 1_565 3_545 ?
Br7 Ag1 Pb2 56.12(2) 1_565 1_565 ?
Br6 Ag1 Pb2 166.93(3) . 1_565 ?
Br5 Ag1 Pb2 65.460(19) 3_545 1_565 ?
Br5 Ag1 Pb2 64.580(19) 1_565 1_565 ?
Pb2 Ag1 Pb2 108.060(18) 3_545 1_565 ?
Pb2 Br2 Pb1 103.03(2) . . ?
Pb2 Br4 Pb1 101.05(2) . 3_545 ?
Pb2 Br4 Pb1 93.77(2) . . ?
Pb1 Br4 Pb1 88.761(18) 3_545 . ?
Ag1 Br5 Ag1 91.78(3) 3_545 1_545 ?
Ag1 Br5 Pb2 66.72(2) 3_545 . ?
Ag1 Br5 Pb2 66.37(2) 1_545 . ?
Ag1 Br5 Pb2 66.524(19) 3_545 3_535 ?
Ag1 Br5 Pb2 65.958(19) 1_545 3_535 ?
Pb2 Br5 Pb2 109.75(2) . 3_535 ?
Ag1 Br6 Pb2 74.20(2) . 3_545 ?
Ag1 Br6 Pb1 139.98(3) . . ?
Pb2 Br6 Pb1 98.548(19) 3_545 . ?
Ag1 Br7 Pb2 77.44(2) 1_545 . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.70
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.807
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.175

####################################################################### 
# 
# 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_C30N6H24CoCuPb2Br7
_database_code_depnum_ccdc_archive 'CCDC 1478320'
_audit_update_record             
;
2017-05-04 deposited with the CCDC.
2017-06-16 downloaded from the CCDC.
;
#================================================ 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C30N6H24CoCuPb2Br7
_chemical_formula_sum            'C30 H24 Br7 Co Cu N6 Pb2'
_chemical_formula_weight         1564.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
Cu Cu 0.3201 1.2651 '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'
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                   12.6392(12)
_cell_length_b                   12.9423(13)
_cell_length_c                   24.9861(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.031(4)
_cell_angle_gamma                90.00
_cell_volume                     3886.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8256
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.47

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2843
_exptl_absorpt_coefficient_mu    16.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3598
_exptl_absorpt_correction_T_max  0.4568
_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 SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44433
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         27.68
_reflns_number_total             8948
_reflns_number_gt                6283
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_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)+(0.0421P)²+8.3310P] 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         8948
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.0969
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001

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
Co1 Co 0.41690(8) -0.55613(7) -0.20090(4) 0.0272(2) Uani 1 1 d . . .
N1 N 0.3236(5) -0.6941(5) -0.2234(3) 0.0326(14) Uani 1 1 d . . .
N2 N 0.4525(5) -0.6322(5) -0.1226(2) 0.0324(14) Uani 1 1 d . . .
N3 N 0.2823(5) -0.4778(5) -0.1845(2) 0.0316(14) Uani 1 1 d . . .
N4 N 0.4922(5) -0.4166(5) -0.1637(3) 0.0317(14) Uani 1 1 d . . .
N5 N 0.3911(5) -0.5024(5) -0.2835(3) 0.0346(15) Uani 1 1 d . . .
N6 N 0.5631(5) -0.6067(5) -0.2191(3) 0.0314(14) Uani 1 1 d . . .
C1 C 0.2568(7) -0.7182(6) -0.2748(3) 0.042(2) Uani 1 1 d . . .
H1 H 0.2591 -0.6777 -0.3052 0.050 Uiso 1 1 calc R . .
C2 C 0.1849(7) -0.8007(7) -0.2843(4) 0.052(2) Uani 1 1 d . . .
H2 H 0.1393 -0.8157 -0.3205 0.062 Uiso 1 1 calc R . .
C3 C 0.1812(8) -0.8611(7) -0.2393(5) 0.064(3) Uani 1 1 d . . .
H3 H 0.1333 -0.9174 -0.2449 0.077 Uiso 1 1 calc R . .
C4 C 0.2488(7) -0.8371(7) -0.1867(4) 0.051(2) Uani 1 1 d . . .
H4 H 0.2465 -0.8766 -0.1560 0.062 Uiso 1 1 calc R . .
C5 C 0.3217(6) -0.7530(5) -0.1789(3) 0.0347(18) Uani 1 1 d . . .
C6 C 0.3975(6) -0.7216(6) -0.1241(3) 0.0320(17) Uani 1 1 d . . .
C7 C 0.4136(8) -0.7811(7) -0.0762(4) 0.047(2) Uani 1 1 d . . .
H7 H 0.3736 -0.8419 -0.0777 0.056 Uiso 1 1 calc R . .
C8 C 0.4888(9) -0.7497(7) -0.0267(4) 0.056(3) Uani 1 1 d . . .
H8 H 0.5022 -0.7903 0.0054 0.067 Uiso 1 1 calc R . .
C9 C 0.5440(7) -0.6587(8) -0.0247(3) 0.051(2) Uani 1 1 d . . .
H9 H 0.5944 -0.6358 0.0088 0.061 Uiso 1 1 calc R . .
C10 C 0.5236(7) -0.6007(7) -0.0735(3) 0.045(2) Uani 1 1 d . . .
H10 H 0.5603 -0.5380 -0.0721 0.054 Uiso 1 1 calc R . .
C11 C 0.1810(6) -0.5140(6) -0.1927(3) 0.0396(19) Uani 1 1 d . . .
H11 H 0.1621 -0.5766 -0.2116 0.048 Uiso 1 1 calc R . .
C12 C 0.1019(8) -0.4644(7) -0.1749(4) 0.050(2) Uani 1 1 d . . .
H12 H 0.0321 -0.4937 -0.1807 0.060 Uiso 1 1 calc R . .
C13 C 0.1281(7) -0.3707(7) -0.1485(4) 0.054(2) Uani 1 1 d . . .
H13 H 0.0754 -0.3342 -0.1372 0.065 Uiso 1 1 calc R . .
C14 C 0.2327(7) -0.3319(7) -0.1390(4) 0.046(2) Uani 1 1 d . . .
H14 H 0.2523 -0.2688 -0.1208 0.055 Uiso 1 1 calc R . .
C15 C 0.3088(6) -0.3873(6) -0.1567(3) 0.0295(16) Uani 1 1 d . . .
C16 C 0.4257(6) -0.3530(5) -0.1460(3) 0.0281(16) Uani 1 1 d . . .
C17 C 0.4671(7) -0.2623(6) -0.1163(3) 0.0385(19) Uani 1 1 d . . .
H17 H 0.4202 -0.2177 -0.1051 0.046 Uiso 1 1 calc R . .
C18 C 0.5788(8) -0.2405(6) -0.1042(3) 0.048(2) Uani 1 1 d . . .
H18 H 0.6082 -0.1812 -0.0841 0.057 Uiso 1 1 calc R . .
C19 C 0.6474(7) -0.3069(6) -0.1219(3) 0.044(2) Uani 1 1 d . . .
H19 H 0.7233 -0.2941 -0.1131 0.052 Uiso 1 1 calc R . .
C20 C 0.5998(6) -0.3920(6) -0.1526(3) 0.0385(19) Uani 1 1 d . . .
H20 H 0.6444 -0.4348 -0.1664 0.046 Uiso 1 1 calc R . .
C21 C 0.2992(7) -0.4535(6) -0.3160(3) 0.0388(19) Uani 1 1 d . . .
H21 H 0.2403 -0.4443 -0.3015 0.047 Uiso 1 1 calc R . .
C22 C 0.2871(7) -0.4165(7) -0.3692(3) 0.045(2) Uani 1 1 d . . .
H22 H 0.2225 -0.3827 -0.3898 0.054 Uiso 1 1 calc R . .
C23 C 0.3725(7) -0.4308(7) -0.3906(3) 0.047(2) Uani 1 1 d . . .
H23 H 0.3671 -0.4072 -0.4265 0.056 Uiso 1 1 calc R . .
C24 C 0.4677(7) -0.4809(6) -0.3585(3) 0.043(2) Uani 1 1 d . . .
H24 H 0.5270 -0.4903 -0.3726 0.052 Uiso 1 1 calc R . .
C25 C 0.4748(6) -0.5172(5) -0.3053(3) 0.0296(16) Uani 1 1 d . . .
C26 C 0.5721(6) -0.5733(6) -0.2685(3) 0.0335(17) Uani 1 1 d . . .
C27 C 0.6682(7) -0.5929(7) -0.2826(4) 0.044(2) Uani 1 1 d . . .
H27 H 0.6740 -0.5704 -0.3169 0.053 Uiso 1 1 calc R . .
C28 C 0.7553(7) -0.6458(7) -0.2454(4) 0.050(2) Uani 1 1 d . . .
H28 H 0.8201 -0.6587 -0.2545 0.060 Uiso 1 1 calc R . .
C29 C 0.7456(8) -0.6791(7) -0.1953(4) 0.053(2) Uani 1 1 d . . .
H29 H 0.8029 -0.7146 -0.1694 0.064 Uiso 1 1 calc R . .
C30 C 0.6477(7) -0.6579(7) -0.1846(3) 0.043(2) Uani 1 1 d . . .
H30 H 0.6402 -0.6811 -0.1508 0.052 Uiso 1 1 calc R . .
Pb1 Pb 0.09357(2) -1.03655(2) -0.066021(13) 0.03618(9) Uani 1 1 d . . .
Pb2 Pb 0.05679(3) -0.69102(2) -0.020266(14) 0.03773(9) Uani 1 1 d . . .
Br1 Br 0.03201(9) -1.09988(8) -0.17598(4) 0.0602(3) Uani 1 1 d . . .
Br2 Br 0.02579(9) -0.82456(7) -0.11688(4) 0.0571(3) Uani 1 1 d . . .
Br3 Br 0.13707(7) -0.87430(7) 0.04893(4) 0.0503(2) Uani 1 1 d . . .
Br4 Br 0.25629(7) -0.57330(7) -0.02792(4) 0.0483(2) Uani 1 1 d . . .
Br5 Br 0.07838(7) -0.51631(7) 0.07936(4) 0.0475(2) Uani 1 1 d . . .
Br6 Br 0.16699(7) -1.26410(6) 0.00381(4) 0.0475(2) Uani 1 1 d . . .
Br7 Br 0.32067(7) -1.04338(6) -0.05827(4) 0.0431(2) Uani 1 1 d . . .
Cu1 Cu 0.14747(17) -1.44780(10) -0.00263(10) 0.1213(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N5 2.104(6) . ?
Co1 N2 2.110(6) . ?
Co1 N4 2.117(6) . ?
Co1 N1 2.118(6) . ?
Co1 N3 2.126(6) . ?
Co1 N6 2.137(6) . ?
N1 C1 1.339(9) . ?
N1 C5 1.353(9) . ?
N2 C10 1.341(10) . ?
N2 C6 1.345(9) . ?
N3 C11 1.319(9) . ?
N3 C15 1.351(9) . ?
N4 C20 1.339(9) . ?
N4 C16 1.345(9) . ?
N5 C25 1.345(9) . ?
N5 C21 1.351(9) . ?
N6 C30 1.325(9) . ?
N6 C26 1.345(9) . ?
C1 C2 1.375(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.381(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.364(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.400(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.466(10) . ?
C6 C7 1.383(10) . ?
C7 C8 1.367(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.362(13) . ?
C8 H8 0.9300 . ?
C9 C10 1.386(11) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.372(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.364(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.485(10) . ?
C16 C17 1.401(10) . ?
C17 C18 1.378(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.371(11) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.377(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.358(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.388(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.478(10) . ?
C26 C27 1.389(11) . ?
C27 C28 1.382(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.366(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.370(12) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
Pb1 Br1 2.7389(10) . ?
Pb1 Br7 2.8180(9) . ?
Pb1 Br2 3.0335(10) . ?
Pb1 Br3 3.2836(10) 3_535 ?
Pb1 Br6 3.4025(9) . ?
Pb1 Br3 3.4617(10) . ?
Pb2 Br2 2.8951(10) . ?
Pb2 Br3 2.9256(9) . ?
Pb2 Br4 3.0024(9) . ?
Pb2 Br6 3.0374(9) 3_535 ?
Pb2 Br5 3.2768(10) 3_545 ?
Pb2 Br5 3.3110(10) . ?
Pb2 Cu1 3.3322(15) 1_565 ?
Pb2 Cu1 3.3368(15) 3_535 ?
Br3 Pb1 3.2835(10) 3_535 ?
Br4 Cu1 2.3383(16) 1_565 ?
Br5 Cu1 2.618(2) 1_565 ?
Br5 Cu1 2.941(2) 3_535 ?
Br5 Pb2 3.2767(10) 3_545 ?
Br6 Cu1 2.3905(16) . ?
Br6 Pb2 3.0375(9) 3_535 ?
Cu1 Br4 2.3383(16) 1_545 ?
Cu1 Br5 2.618(2) 1_545 ?
Cu1 Br5 2.941(2) 3_535 ?
Cu1 Pb2 3.3322(15) 1_545 ?
Cu1 Pb2 3.3368(15) 3_535 ?

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
N5 Co1 N2 170.6(2) . . ?
N5 Co1 N4 93.5(2) . . ?
N2 Co1 N4 93.1(2) . . ?
N5 Co1 N1 96.6(2) . . ?
N2 Co1 N1 78.1(2) . . ?
N4 Co1 N1 166.7(2) . . ?
N5 Co1 N3 98.1(2) . . ?
N2 Co1 N3 89.9(2) . . ?
N4 Co1 N3 77.7(2) . . ?
N1 Co1 N3 92.3(2) . . ?
N5 Co1 N6 77.0(2) . . ?
N2 Co1 N6 96.0(2) . . ?
N4 Co1 N6 93.1(2) . . ?
N1 Co1 N6 97.6(2) . . ?
N3 Co1 N6 169.3(2) . . ?
C1 N1 C5 119.4(7) . . ?
C1 N1 Co1 125.8(5) . . ?
C5 N1 Co1 114.1(5) . . ?
C10 N2 C6 118.7(6) . . ?
C10 N2 Co1 126.7(5) . . ?
C6 N2 Co1 114.6(5) . . ?
C11 N3 C15 117.5(6) . . ?
C11 N3 Co1 126.7(5) . . ?
C15 N3 Co1 115.3(5) . . ?
C20 N4 C16 119.0(7) . . ?
C20 N4 Co1 125.7(5) . . ?
C16 N4 Co1 115.1(5) . . ?
C25 N5 C21 117.5(7) . . ?
C25 N5 Co1 116.6(5) . . ?
C21 N5 Co1 126.0(5) . . ?
C30 N6 C26 118.4(7) . . ?
C30 N6 Co1 126.3(5) . . ?
C26 N6 Co1 114.9(5) . . ?
N1 C1 C2 122.2(8) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C1 C2 C3 119.2(8) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 119.1(8) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.9(9) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 120.2(8) . . ?
N1 C5 C6 116.0(6) . . ?
C4 C5 C6 123.8(8) . . ?
N2 C6 C7 121.3(7) . . ?
N2 C6 C5 116.5(6) . . ?
C7 C6 C5 122.2(7) . . ?
C8 C7 C6 119.5(8) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C8 C7 119.6(8) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 118.8(9) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
N2 C10 C9 122.0(8) . . ?
N2 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
N3 C11 C12 123.6(8) . . ?
N3 C11 H11 118.2 . . ?
C12 C11 H11 118.2 . . ?
C13 C12 C11 118.5(8) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C14 C13 C12 119.1(8) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 119.2(8) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N3 C15 C14 122.0(7) . . ?
N3 C15 C16 115.2(6) . . ?
C14 C15 C16 122.8(7) . . ?
N4 C16 C17 121.2(7) . . ?
N4 C16 C15 116.5(6) . . ?
C17 C16 C15 122.2(7) . . ?
C18 C17 C16 118.5(8) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C17 C18 C19 120.2(8) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 117.8(8) . . ?
C20 C19 H19 121.1 . . ?
C18 C19 H19 121.1 . . ?
N4 C20 C19 123.3(8) . . ?
N4 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
N5 C21 C22 124.1(8) . . ?
N5 C21 H21 118.0 . . ?
C22 C21 H21 118.0 . . ?
C23 C22 C21 118.1(8) . . ?
C23 C22 H22 121.0 . . ?
C21 C22 H22 121.0 . . ?
C22 C23 C24 119.3(8) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C25 120.1(8) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
N5 C25 C24 121.0(7) . . ?
N5 C25 C26 115.2(6) . . ?
C24 C25 C26 123.8(7) . . ?
N6 C26 C27 120.2(7) . . ?
N6 C26 C25 115.9(7) . . ?
C27 C26 C25 123.8(7) . . ?
C28 C27 C26 119.8(8) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 119.6(8) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 117.2(9) . . ?
C28 C29 H29 121.4 . . ?
C30 C29 H29 121.4 . . ?
N6 C30 C29 124.8(8) . . ?
N6 C30 H30 117.6 . . ?
C29 C30 H30 117.6 . . ?
Br1 Pb1 Br7 91.52(3) . . ?
Br1 Pb1 Br2 83.96(3) . . ?
Br7 Pb1 Br2 101.93(3) . . ?
Br1 Pb1 Br3 92.14(3) . 3_535 ?
Br7 Pb1 Br3 155.02(2) . 3_535 ?
Br2 Pb1 Br3 103.02(3) . 3_535 ?
Br1 Pb1 Br6 101.72(3) . . ?
Br7 Pb1 Br6 80.05(2) . . ?
Br2 Pb1 Br6 173.99(3) . . ?
Br3 Pb1 Br6 75.01(2) 3_535 . ?
Br1 Pb1 Br3 159.49(3) . . ?
Br7 Pb1 Br3 93.74(2) . . ?
Br2 Pb1 Br3 75.56(2) . . ?
Br3 Pb1 Br3 91.41(2) 3_535 . ?
Br6 Pb1 Br3 98.71(2) . . ?
Br2 Pb2 Br3 86.64(3) . . ?
Br2 Pb2 Br4 98.59(3) . . ?
Br3 Pb2 Br4 107.73(3) . . ?
Br2 Pb2 Br6 96.16(3) . 3_535 ?
Br3 Pb2 Br6 86.11(3) . 3_535 ?
Br4 Pb2 Br6 160.26(3) . 3_535 ?
Br2 Pb2 Br5 101.30(3) . 3_545 ?
Br3 Pb2 Br5 165.31(3) . 3_545 ?
Br4 Pb2 Br5 83.50(3) . 3_545 ?
Br6 Pb2 Br5 80.80(2) 3_535 3_545 ?
Br2 Pb2 Br5 173.16(3) . . ?
Br3 Pb2 Br5 100.17(3) . . ?
Br4 Pb2 Br5 79.98(2) . . ?
Br6 Pb2 Br5 83.82(2) 3_535 . ?
Br5 Pb2 Br5 71.92(3) 3_545 . ?
Br2 Pb2 Cu1 128.79(4) . 1_565 ?
Br3 Pb2 Cu1 130.21(5) . 1_565 ?
Br4 Pb2 Cu1 42.93(3) . 1_565 ?
Br6 Pb2 Cu1 117.34(3) 3_535 1_565 ?
Br5 Pb2 Cu1 52.85(4) 3_545 1_565 ?
Br5 Pb2 Cu1 46.41(4) . 1_565 ?
Br2 Pb2 Cu1 123.51(5) . 3_535 ?
Br3 Pb2 Cu1 118.72(4) . 3_535 ?
Br4 Pb2 Cu1 116.57(3) . 3_535 ?
Br6 Pb2 Cu1 43.74(3) 3_535 3_535 ?
Br5 Pb2 Cu1 46.62(4) 3_545 3_535 ?
Br5 Pb2 Cu1 52.52(4) . 3_535 ?
Cu1 Pb2 Cu1 73.82(5) 1_565 3_535 ?
Pb2 Br2 Pb1 104.06(3) . . ?
Pb2 Br3 Pb1 101.67(3) . 3_535 ?
Pb2 Br3 Pb1 93.70(3) . . ?
Pb1 Br3 Pb1 88.59(2) 3_535 . ?
Cu1 Br4 Pb2 76.08(5) 1_565 . ?
Cu1 Br5 Cu1 92.00(5) 1_565 3_535 ?
Cu1 Br5 Pb2 67.90(4) 1_565 3_545 ?
Cu1 Br5 Pb2 64.54(3) 3_535 3_545 ?
Cu1 Br5 Pb2 67.22(4) 1_565 . ?
Cu1 Br5 Pb2 64.19(3) 3_535 . ?
Pb2 Br5 Pb2 108.08(3) 3_545 . ?
Cu1 Br6 Pb2 74.81(4) . 3_535 ?
Cu1 Br6 Pb1 145.11(7) . . ?
Pb2 Br6 Pb1 96.74(2) 3_535 . ?
Br4 Cu1 Br6 130.69(8) 1_545 . ?
Br4 Cu1 Br5 110.05(7) 1_545 1_545 ?
Br6 Cu1 Br5 109.67(7) . 1_545 ?
Br4 Cu1 Br5 104.33(8) 1_545 3_535 ?
Br6 Cu1 Br5 105.07(8) . 3_535 ?
Br5 Cu1 Br5 88.00(5) 1_545 3_535 ?
Br4 Cu1 Pb2 60.99(4) 1_545 1_545 ?
Br6 Cu1 Pb2 166.53(8) . 1_545 ?
Br5 Cu1 Pb2 66.37(4) 1_545 1_545 ?
Br5 Cu1 Pb2 62.61(4) 3_535 1_545 ?
Br4 Cu1 Pb2 166.26(8) 1_545 3_535 ?
Br6 Cu1 Pb2 61.46(4) . 3_535 ?
Br5 Cu1 Pb2 65.48(4) 1_545 3_535 ?
Br5 Cu1 Pb2 63.29(4) 3_535 3_535 ?
Pb2 Cu1 Pb2 106.18(5) 1_545 3_535 ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        27.68
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         2.589
_refine_diff_density_min         -2.351
_refine_diff_density_rms         0.191

