# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_C32N7H27CoPb5Br13
_database_code_depnum_ccdc_archive 'CCDC 1504491'
_audit_update_record             
;
2016-09-15 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;
#================================================ 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C32N7H27CoPb5Br13
_chemical_formula_sum            'C32 H27 Br13 Co N7 Pb5'
_chemical_formula_weight         2643.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
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                   14.4759(10)
_cell_length_b                   24.9146(17)
_cell_length_c                   15.7555(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.9130(10)
_cell_angle_gamma                90.00
_cell_volume                     5406.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      26.54

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4640
_exptl_absorpt_coefficient_mu    25.451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1249
_exptl_absorpt_correction_T_max  0.1502
_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_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            63074
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         27.64
_reflns_number_total             12475
_reflns_number_gt                8591
_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, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0190P)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       0.000146(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12475
_refine_ls_number_parameters     525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0653
_refine_ls_wR_factor_gt          0.0580
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_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
Pb1 Pb 0.374640(19) 0.291136(10) 0.319699(17) 0.03361(7) Uani 1 1 d . . .
Pb2 Pb 0.49788(2) 0.202611(11) 0.589136(17) 0.03986(8) Uani 1 1 d . . .
Pb3 Pb 0.22817(2) 0.300038(12) 0.537392(18) 0.04242(8) Uani 1 1 d . . .
Pb4 Pb 0.35036(2) 0.392584(11) 0.807842(17) 0.03855(8) Uani 1 1 d . . .
Pb5 Pb 0.352437(19) 0.568278(11) 0.793150(17) 0.03721(8) Uani 1 1 d . . .
Br13 Br 0.30215(5) 0.20887(3) 0.42521(5) 0.04363(18) Uani 1 1 d . . .
Br12 Br 0.45230(6) 0.47042(3) 0.73854(5) 0.04597(19) Uani 1 1 d . . .
Br11 Br 0.23844(6) 0.47890(3) 0.85018(5) 0.0500(2) Uani 1 1 d . . .
Br10 Br 0.28429(5) 0.37436(3) 0.39721(5) 0.04453(18) Uani 1 1 d . . .
Br9 Br 0.19904(6) 0.28912(3) 0.15381(5) 0.0534(2) Uani 1 1 d . . .
Br8 Br 0.17545(6) 0.38046(3) 0.64955(5) 0.0506(2) Uani 1 1 d . . .
Co1 Co 0.18647(6) 0.58463(3) 0.27613(5) 0.02323(19) Uani 1 1 d . . .
Br7 Br 0.55012(5) 0.28611(3) 0.48387(5) 0.04710(19) Uani 1 1 d . . .
Br6 Br 0.48669(6) 0.37078(3) 0.24925(5) 0.0502(2) Uani 1 1 d . . .
Br5 Br 0.45012(6) 0.20012(3) 0.21114(5) 0.0511(2) Uani 1 1 d . . .
Br4 Br 0.21924(6) 0.58960(4) 0.63162(5) 0.0536(2) Uani 1 1 d . . .
Br3 Br 0.70280(6) 0.18201(3) 0.65388(5) 0.0537(2) Uani 1 1 d . . .
Br2 Br 0.49632(5) 0.09674(3) 0.49870(5) 0.0483(2) Uani 1 1 d . . .
Br1 Br 0.04356(7) 0.29195(4) 0.42502(6) 0.0753(3) Uani 1 1 d . . .
N1 N 0.0667(3) 0.5973(2) 0.1829(3) 0.0280(12) Uani 1 1 d . . .
N5 N 0.2294(3) 0.5306(2) 0.2095(3) 0.0262(12) Uani 1 1 d . . .
N2 N 0.1422(3) 0.64236(19) 0.3358(3) 0.0256(12) Uani 1 1 d . . .
N4 N 0.3025(4) 0.5720(2) 0.3731(3) 0.0270(12) Uani 1 1 d . . .
N3 N 0.1284(4) 0.5354(2) 0.3390(3) 0.0289(12) Uani 1 1 d . . .
N6 N 0.2458(3) 0.6329(2) 0.2118(3) 0.0273(12) Uani 1 1 d . . .
C15 C 0.1914(5) 0.5165(3) 0.4163(4) 0.0296(15) Uani 1 1 d . . .
C16 C 0.2890(4) 0.5380(2) 0.4369(4) 0.0279(15) Uani 1 1 d . . .
C25 C 0.2685(4) 0.5511(3) 0.1482(4) 0.0307(15) Uani 1 1 d . . .
C5 C 0.0149(5) 0.6398(3) 0.1988(4) 0.0311(15) Uani 1 1 d . . .
C11 C 0.0358(5) 0.5191(3) 0.3150(4) 0.0349(16) Uani 1 1 d . . .
H11 H -0.0069 0.5321 0.2621 0.042 Uiso 1 1 calc . . .
C10 C 0.1827(5) 0.6604(3) 0.4182(4) 0.0377(17) Uani 1 1 d . . .
H10 H 0.2396 0.6443 0.4533 0.045 Uiso 1 1 calc . . .
C21 C 0.2246(5) 0.4775(3) 0.2178(4) 0.0330(16) Uani 1 1 d . . .
H21 H 0.1983 0.4637 0.2602 0.040 Uiso 1 1 calc . . .
C6 C 0.0566(4) 0.6649(3) 0.2848(4) 0.0299(15) Uani 1 1 d . . .
C18 C 0.4531(6) 0.5519(3) 0.5261(5) 0.050(2) Uani 1 1 d . . .
H18 H 0.5034 0.5464 0.5787 0.060 Uiso 1 1 calc . . .
C7 C 0.0172(5) 0.7074(3) 0.3182(5) 0.0452(19) Uani 1 1 d . . .
H7 H -0.0397 0.7235 0.2831 0.054 Uiso 1 1 calc . . .
C24 C 0.3031(5) 0.5162(3) 0.0945(5) 0.0448(19) Uani 1 1 d . . .
H24 H 0.3300 0.5301 0.0526 0.054 Uiso 1 1 calc . . .
C20 C 0.3904(5) 0.5933(3) 0.3848(4) 0.0367(17) Uani 1 1 d . . .
H20 H 0.4002 0.6152 0.3405 0.044 Uiso 1 1 calc . . .
C12 C 0.0015(5) 0.4839(3) 0.3652(5) 0.0464(19) Uani 1 1 d . . .
H12 H -0.0635 0.4738 0.3475 0.056 Uiso 1 1 calc . . .
C26 C 0.2737(5) 0.6089(3) 0.1468(4) 0.0345(16) Uani 1 1 d . . .
C19 C 0.4668(5) 0.5838(3) 0.4608(5) 0.0399(18) Uani 1 1 d . . .
H19 H 0.5273 0.5990 0.4674 0.048 Uiso 1 1 calc . . .
C22 C 0.2573(5) 0.4421(3) 0.1656(5) 0.0425(18) Uani 1 1 d . . .
H22 H 0.2523 0.4053 0.1722 0.051 Uiso 1 1 calc . . .
C13 C 0.0656(6) 0.4640(3) 0.4424(5) 0.048(2) Uani 1 1 d . . .
H13 H 0.0445 0.4392 0.4764 0.058 Uiso 1 1 calc . . .
C14 C 0.1601(6) 0.4806(3) 0.4693(4) 0.0424(18) Uani 1 1 d . . .
H14 H 0.2030 0.4680 0.5225 0.051 Uiso 1 1 calc . . .
C30 C 0.2517(5) 0.6860(3) 0.2197(4) 0.0390(17) Uani 1 1 d . . .
H30 H 0.2348 0.7022 0.2660 0.047 Uiso 1 1 calc . . .
C17 C 0.3642(5) 0.5277(3) 0.5140(4) 0.0398(18) Uani 1 1 d . . .
H17 H 0.3549 0.5047 0.5572 0.048 Uiso 1 1 calc . . .
C8 C 0.0612(6) 0.7257(3) 0.4023(6) 0.052(2) Uani 1 1 d . . .
H8 H 0.0347 0.7544 0.4246 0.063 Uiso 1 1 calc . . .
C1 C 0.0319(5) 0.5702(3) 0.1060(4) 0.0401(18) Uani 1 1 d . . .
H1A H 0.0667 0.5410 0.0950 0.048 Uiso 1 1 calc . . .
C29 C 0.2822(6) 0.7181(3) 0.1612(5) 0.048(2) Uani 1 1 d . . .
H29 H 0.2870 0.7551 0.1685 0.058 Uiso 1 1 calc . . .
C23 C 0.2972(5) 0.4625(3) 0.1037(5) 0.0451(19) Uani 1 1 d . . .
H23 H 0.3201 0.4394 0.0684 0.054 Uiso 1 1 calc . . .
C27 C 0.3003(6) 0.6387(4) 0.0852(5) 0.057(2) Uani 1 1 d . . .
H27 H 0.3152 0.6219 0.0384 0.068 Uiso 1 1 calc . . .
C9 C 0.1439(6) 0.7018(3) 0.4535(5) 0.048(2) Uani 1 1 d . . .
H9 H 0.1738 0.7134 0.5116 0.057 Uiso 1 1 calc . . .
C1AA C -0.0542(5) 0.5843(3) 0.0429(5) 0.049(2) Uani 1 1 d . . .
H1AA H -0.0767 0.5652 -0.0102 0.059 Uiso 1 1 calc . . .
C3 C -0.1057(5) 0.6265(4) 0.0594(5) 0.055(2) Uani 1 1 d . . .
H3 H -0.1646 0.6361 0.0182 0.066 Uiso 1 1 calc . . .
C28 C 0.3050(7) 0.6935(4) 0.0926(6) 0.064(3) Uani 1 1 d . . .
H28 H 0.3236 0.7138 0.0512 0.077 Uiso 1 1 calc . . .
C4 C -0.0700(6) 0.6547(3) 0.1374(5) 0.057(2) Uani 1 1 d . . .
H4 H -0.1040 0.6842 0.1484 0.068 Uiso 1 1 calc . . .
C32 C -0.0237(7) 0.3635(4) 0.2279(7) 0.090(3) Uani 1 1 d . . .
H1D H -0.0584 0.3315 0.2030 0.135 Uiso 1 1 calc R . .
H1B H -0.0478 0.3770 0.2742 0.135 Uiso 1 1 calc R . .
H1C H 0.0442 0.3554 0.2525 0.135 Uiso 1 1 calc R . .
C31 C -0.0380(13) 0.4060(5) 0.1547(10) 0.123(6) Uani 1 1 d . . .
N7 N -0.0409(12) 0.4378(5) 0.1122(9) 0.167(6) 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
Pb1 Br10 2.9128(8) . ?
Pb1 Br6 2.9847(8) . ?
Pb1 Br7 3.0195(8) . ?
Pb1 Br13 3.0231(8) . ?
Pb1 Br9 3.0345(8) . ?
Pb1 Br5 3.2265(8) . ?
Pb2 Br3 2.8709(9) . ?
Pb2 Br7 2.9021(8) . ?
Pb2 Br2 2.9948(8) . ?
Pb2 Br6 3.1599(8) 4_566 ?
Pb2 Br13 3.1971(8) . ?
Pb3 Br1 2.7215(10) . ?
Pb3 Br8 2.9239(8) . ?
Pb3 Br9 2.9921(8) 4_566 ?
Pb3 Br10 3.1735(8) . ?
Pb4 Br12 2.8500(8) . ?
Pb4 Br11 2.8912(8) . ?
Pb4 Br8 2.9728(8) . ?
Pb4 Br2 3.1096(8) 4_566 ?
Pb5 Br4 2.7310(8) . ?
Pb5 Br6 3.0218(8) 3_666 ?
Pb5 Br11 3.0663(8) . ?
Pb5 Br12 3.0886(8) . ?
Pb5 Br3 3.1266(9) 2_656 ?
Br9 Pb3 2.9921(8) 4_565 ?
Co1 N4 1.918(5) . ?
Co1 N1 1.922(5) . ?
Co1 N5 1.923(5) . ?
Co1 N3 1.925(5) . ?
Co1 N2 1.933(5) . ?
Co1 N6 1.936(5) . ?
Br6 Pb5 3.0218(8) 3_666 ?
Br6 Pb2 3.1599(8) 4_565 ?
Br3 Pb5 3.1266(9) 2_646 ?
Br2 Pb4 3.1096(8) 4_565 ?
N1 C1 1.343(8) . ?
N1 C5 1.366(7) . ?
N5 C21 1.335(7) . ?
N5 C25 1.360(7) . ?
N2 C10 1.327(7) . ?
N2 C6 1.373(7) . ?
N4 C20 1.338(8) . ?
N4 C16 1.374(7) . ?
N3 C11 1.338(8) . ?
N3 C15 1.362(7) . ?
N6 C30 1.328(8) . ?
N6 C26 1.350(7) . ?
C15 C14 1.392(9) . ?
C15 C16 1.452(8) . ?
C16 C17 1.382(8) . ?
C25 C24 1.410(9) . ?
C25 C26 1.440(9) . ?
C5 C4 1.362(9) . ?
C5 C6 1.443(8) . ?
C11 C12 1.372(9) . ?
C11 H11 0.9300 . ?
C10 C9 1.372(9) . ?
C10 H10 0.9300 . ?
C21 C22 1.383(9) . ?
C21 H21 0.9300 . ?
C6 C7 1.381(9) . ?
C18 C19 1.363(10) . ?
C18 C17 1.380(10) . ?
C18 H18 0.9300 . ?
C7 C8 1.360(10) . ?
C7 H7 0.9300 . ?
C24 C23 1.350(10) . ?
C24 H24 0.9300 . ?
C20 C19 1.378(9) . ?
C20 H20 0.9300 . ?
C12 C13 1.375(10) . ?
C12 H12 0.9300 . ?
C26 C27 1.369(9) . ?
C19 H19 0.9300 . ?
C22 C23 1.374(10) . ?
C22 H22 0.9300 . ?
C13 C14 1.365(10) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C30 C29 1.391(9) . ?
C30 H30 0.9300 . ?
C17 H17 0.9300 . ?
C8 C9 1.358(10) . ?
C8 H8 0.9300 . ?
C1 C1AA 1.379(9) . ?
C1 H1A 0.9300 . ?
C29 C28 1.369(11) . ?
C29 H29 0.9300 . ?
C23 H23 0.9300 . ?
C27 C28 1.368(11) . ?
C27 H27 0.9300 . ?
C9 H9 0.9300 . ?
C1AA C3 1.361(10) . ?
C1AA H1AA 0.9300 . ?
C3 C4 1.371(10) . ?
C3 H3 0.9300 . ?
C28 H28 0.9300 . ?
C4 H4 0.9300 . ?
C32 C31 1.533(15) . ?
C32 H1D 0.9600 . ?
C32 H1B 0.9600 . ?
C32 H1C 0.9600 . ?
C31 N7 1.031(13) . ?

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
Br10 Pb1 Br6 92.76(2) . . ?
Br10 Pb1 Br7 92.19(2) . . ?
Br6 Pb1 Br7 86.33(2) . . ?
Br10 Pb1 Br13 88.60(2) . . ?
Br6 Pb1 Br13 167.30(2) . . ?
Br7 Pb1 Br13 81.01(2) . . ?
Br10 Pb1 Br9 90.44(2) . . ?
Br6 Pb1 Br9 95.61(2) . . ?
Br7 Pb1 Br9 176.66(2) . . ?
Br13 Pb1 Br9 97.00(2) . . ?
Br10 Pb1 Br5 172.52(2) . . ?
Br6 Pb1 Br5 87.63(2) . . ?
Br7 Pb1 Br5 95.29(2) . . ?
Br13 Pb1 Br5 92.66(2) . . ?
Br9 Pb1 Br5 82.09(2) . . ?
Br3 Pb2 Br7 84.77(2) . . ?
Br3 Pb2 Br2 82.38(2) . . ?
Br7 Pb2 Br2 108.95(2) . . ?
Br3 Pb2 Br6 85.06(2) . 4_566 ?
Br7 Pb2 Br6 163.22(2) . 4_566 ?
Br2 Pb2 Br6 82.84(2) . 4_566 ?
Br3 Pb2 Br13 149.08(2) . . ?
Br7 Pb2 Br13 79.94(2) . . ?
Br2 Pb2 Br13 77.50(2) . . ?
Br6 Pb2 Br13 115.01(2) 4_566 . ?
Br1 Pb3 Br8 93.28(3) . . ?
Br1 Pb3 Br9 92.78(3) . 4_566 ?
Br8 Pb3 Br9 91.49(2) . 4_566 ?
Br1 Pb3 Br10 90.04(3) . . ?
Br8 Pb3 Br10 101.01(2) . . ?
Br9 Pb3 Br10 167.00(2) 4_566 . ?
Br12 Pb4 Br11 88.58(2) . . ?
Br12 Pb4 Br8 98.95(2) . . ?
Br11 Pb4 Br8 82.88(2) . . ?
Br12 Pb4 Br2 91.97(2) . 4_566 ?
Br11 Pb4 Br2 88.60(2) . 4_566 ?
Br8 Pb4 Br2 165.94(2) . 4_566 ?
Br4 Pb5 Br6 93.87(2) . 3_666 ?
Br4 Pb5 Br11 97.18(2) . . ?
Br6 Pb5 Br11 161.90(2) 3_666 . ?
Br4 Pb5 Br12 98.67(2) . . ?
Br6 Pb5 Br12 82.90(2) 3_666 . ?
Br11 Pb5 Br12 81.29(2) . . ?
Br4 Pb5 Br3 84.68(2) . 2_656 ?
Br6 Pb5 Br3 83.19(2) 3_666 2_656 ?
Br11 Pb5 Br3 112.03(2) . 2_656 ?
Br12 Pb5 Br3 165.88(2) . 2_656 ?
Pb1 Br13 Pb2 96.08(2) . . ?
Pb4 Br12 Pb5 95.08(2) . . ?
Pb4 Br11 Pb5 94.72(2) . . ?
Pb1 Br10 Pb3 96.92(2) . . ?
Pb3 Br9 Pb1 107.55(3) 4_565 . ?
Pb3 Br8 Pb4 105.27(3) . . ?
N4 Co1 N1 177.3(2) . . ?
N4 Co1 N5 88.3(2) . . ?
N1 Co1 N5 93.7(2) . . ?
N4 Co1 N3 84.3(2) . . ?
N1 Co1 N3 93.7(2) . . ?
N5 Co1 N3 95.8(2) . . ?
N4 Co1 N2 94.3(2) . . ?
N1 Co1 N2 83.9(2) . . ?
N5 Co1 N2 175.9(2) . . ?
N3 Co1 N2 87.8(2) . . ?
N4 Co1 N6 95.6(2) . . ?
N1 Co1 N6 86.5(2) . . ?
N5 Co1 N6 83.1(2) . . ?
N3 Co1 N6 178.8(2) . . ?
N2 Co1 N6 93.4(2) . . ?
Pb2 Br7 Pb1 102.76(2) . . ?
Pb1 Br6 Pb5 163.77(3) . 3_666 ?
Pb1 Br6 Pb2 94.55(2) . 4_565 ?
Pb5 Br6 Pb2 83.228(19) 3_666 4_565 ?
Pb2 Br3 Pb5 86.32(2) . 2_646 ?
Pb2 Br2 Pb4 106.75(2) . 4_565 ?
C1 N1 C5 118.8(5) . . ?
C1 N1 Co1 127.4(4) . . ?
C5 N1 Co1 113.8(4) . . ?
C21 N5 C25 119.2(5) . . ?
C21 N5 Co1 127.3(4) . . ?
C25 N5 Co1 113.5(4) . . ?
C10 N2 C6 118.9(5) . . ?
C10 N2 Co1 127.9(4) . . ?
C6 N2 Co1 113.2(4) . . ?
C20 N4 C16 119.2(5) . . ?
C20 N4 Co1 127.4(4) . . ?
C16 N4 Co1 113.4(4) . . ?
C11 N3 C15 119.0(5) . . ?
C11 N3 Co1 127.3(4) . . ?
C15 N3 Co1 113.7(4) . . ?
C30 N6 C26 119.2(6) . . ?
C30 N6 Co1 126.5(4) . . ?
C26 N6 Co1 113.9(4) . . ?
N3 C15 C14 120.5(6) . . ?
N3 C15 C16 114.2(5) . . ?
C14 C15 C16 125.3(6) . . ?
N4 C16 C17 120.4(6) . . ?
N4 C16 C15 114.3(5) . . ?
C17 C16 C15 125.2(6) . . ?
N5 C25 C24 119.8(6) . . ?
N5 C25 C26 114.9(5) . . ?
C24 C25 C26 125.3(6) . . ?
C4 C5 N1 120.5(6) . . ?
C4 C5 C6 125.1(6) . . ?
N1 C5 C6 114.4(5) . . ?
N3 C11 C12 122.7(6) . . ?
N3 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
N2 C10 C9 122.6(6) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
N5 C21 C22 122.4(6) . . ?
N5 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
N2 C6 C7 119.6(6) . . ?
N2 C6 C5 114.5(5) . . ?
C7 C6 C5 125.9(6) . . ?
C19 C18 C17 119.8(6) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C8 C7 C6 120.2(7) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C23 C24 C25 120.1(7) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
N4 C20 C19 121.8(6) . . ?
N4 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C11 C12 C13 118.3(7) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
N6 C26 C27 120.7(7) . . ?
N6 C26 C25 113.8(6) . . ?
C27 C26 C25 125.5(6) . . ?
C18 C19 C20 119.5(7) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C23 C22 C21 118.9(7) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C14 C13 C12 120.4(6) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.2(6) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N6 C30 C29 122.3(6) . . ?
N6 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C18 C17 C16 119.3(7) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C9 C8 C7 119.7(7) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
N1 C1 C1AA 121.8(6) . . ?
N1 C1 H1A 119.1 . . ?
C1AA C1 H1A 119.1 . . ?
C28 C29 C30 117.9(7) . . ?
C28 C29 H29 121.0 . . ?
C30 C29 H29 121.0 . . ?
C24 C23 C22 119.7(6) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C28 C27 C26 119.9(7) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C8 C9 C10 118.9(7) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C3 C1AA C1 119.1(7) . . ?
C3 C1AA H1AA 120.4 . . ?
C1 C1AA H1AA 120.4 . . ?
C1AA C3 C4 119.3(6) . . ?
C1AA C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C27 C28 C29 119.7(7) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C5 C4 C3 120.4(7) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C31 C32 H1D 109.5 . . ?
C31 C32 H1B 109.5 . . ?
H1D C32 H1B 109.5 . . ?
C31 C32 H1C 109.5 . . ?
H1D C32 H1C 109.5 . . ?
H1B C32 H1C 109.5 . . ?
N7 C31 C32 172(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br10 Pb1 Br13 Pb2 -95.73(2) . . . . ?
Br6 Pb1 Br13 Pb2 0.60(11) . . . . ?
Br7 Pb1 Br13 Pb2 -3.29(2) . . . . ?
Br9 Pb1 Br13 Pb2 174.00(2) . . . . ?
Br5 Pb1 Br13 Pb2 91.65(2) . . . . ?
Br3 Pb2 Br13 Pb1 -58.12(5) . . . . ?
Br7 Pb2 Br13 Pb1 3.43(2) . . . . ?
Br2 Pb2 Br13 Pb1 -108.72(2) . . . . ?
Br6 Pb2 Br13 Pb1 175.421(19) 4_566 . . . ?
Br11 Pb4 Br12 Pb5 4.48(2) . . . . ?
Br8 Pb4 Br12 Pb5 87.05(2) . . . . ?
Br2 Pb4 Br12 Pb5 -84.06(2) 4_566 . . . ?
Br4 Pb5 Br12 Pb4 -100.28(3) . . . . ?
Br6 Pb5 Br12 Pb4 166.87(3) 3_666 . . . ?
Br11 Pb5 Br12 Pb4 -4.28(2) . . . . ?
Br3 Pb5 Br12 Pb4 156.93(8) 2_656 . . . ?
Br12 Pb4 Br11 Pb5 -4.51(2) . . . . ?
Br8 Pb4 Br11 Pb5 -103.71(2) . . . . ?
Br2 Pb4 Br11 Pb5 87.49(2) 4_566 . . . ?
Br4 Pb5 Br11 Pb4 101.94(3) . . . . ?
Br6 Pb5 Br11 Pb4 -25.24(8) 3_666 . . . ?
Br12 Pb5 Br11 Pb4 4.21(2) . . . . ?
Br3 Pb5 Br11 Pb4 -170.92(2) 2_656 . . . ?
Br6 Pb1 Br10 Pb3 -159.00(2) . . . . ?
Br7 Pb1 Br10 Pb3 -72.58(2) . . . . ?
Br13 Pb1 Br10 Pb3 8.37(2) . . . . ?
Br9 Pb1 Br10 Pb3 105.36(2) . . . . ?
Br5 Pb1 Br10 Pb3 108.18(16) . . . . ?
Br1 Pb3 Br10 Pb1 -98.82(3) . . . . ?
Br8 Pb3 Br10 Pb1 167.83(2) . . . . ?
Br9 Pb3 Br10 Pb1 3.83(11) 4_566 . . . ?
Br10 Pb1 Br9 Pb3 -174.71(3) . . . 4_565 ?
Br6 Pb1 Br9 Pb3 92.47(3) . . . 4_565 ?
Br7 Pb1 Br9 Pb3 -32.8(4) . . . 4_565 ?
Br13 Pb1 Br9 Pb3 -86.07(3) . . . 4_565 ?
Br5 Pb1 Br9 Pb3 5.66(3) . . . 4_565 ?
Br1 Pb3 Br8 Pb4 170.82(3) . . . . ?
Br9 Pb3 Br8 Pb4 77.94(3) 4_566 . . . ?
Br10 Pb3 Br8 Pb4 -98.50(3) . . . . ?
Br12 Pb4 Br8 Pb3 85.88(3) . . . . ?
Br11 Pb4 Br8 Pb3 173.31(3) . . . . ?
Br2 Pb4 Br8 Pb3 -133.58(9) 4_566 . . . ?
Br3 Pb2 Br7 Pb1 149.52(3) . . . . ?
Br2 Pb2 Br7 Pb1 69.44(3) . . . . ?
Br6 Pb2 Br7 Pb1 -157.56(7) 4_566 . . . ?
Br13 Pb2 Br7 Pb1 -3.50(2) . . . . ?
Br10 Pb1 Br7 Pb2 91.93(3) . . . . ?
Br6 Pb1 Br7 Pb2 -175.45(3) . . . . ?
Br13 Pb1 Br7 Pb2 3.69(2) . . . . ?
Br9 Pb1 Br7 Pb2 -50.0(4) . . . . ?
Br5 Pb1 Br7 Pb2 -88.17(3) . . . . ?
Br10 Pb1 Br6 Pb5 126.18(11) . . . 3_666 ?
Br7 Pb1 Br6 Pb5 34.16(11) . . . 3_666 ?
Br13 Pb1 Br6 Pb5 30.31(18) . . . 3_666 ?
Br9 Pb1 Br6 Pb5 -143.10(10) . . . 3_666 ?
Br5 Pb1 Br6 Pb5 -61.29(11) . . . 3_666 ?
Br10 Pb1 Br6 Pb2 -152.44(2) . . . 4_565 ?
Br7 Pb1 Br6 Pb2 115.53(2) . . . 4_565 ?
Br13 Pb1 Br6 Pb2 111.69(10) . . . 4_565 ?
Br9 Pb1 Br6 Pb2 -61.73(2) . . . 4_565 ?
Br5 Pb1 Br6 Pb2 20.08(2) . . . 4_565 ?
Br7 Pb2 Br3 Pb5 -159.26(2) . . . 2_646 ?
Br2 Pb2 Br3 Pb5 -49.31(2) . . . 2_646 ?
Br6 Pb2 Br3 Pb5 34.11(2) 4_566 . . 2_646 ?
Br13 Pb2 Br3 Pb5 -98.87(4) . . . 2_646 ?
Br3 Pb2 Br2 Pb4 -139.12(3) . . . 4_565 ?
Br7 Pb2 Br2 Pb4 -57.36(3) . . . 4_565 ?
Br6 Pb2 Br2 Pb4 134.93(3) 4_566 . . 4_565 ?
Br13 Pb2 Br2 Pb4 17.26(2) . . . 4_565 ?
N4 Co1 N1 C1 -130(4) . . . . ?
N5 Co1 N1 C1 5.9(6) . . . . ?
N3 Co1 N1 C1 -90.1(6) . . . . ?
N2 Co1 N1 C1 -177.5(6) . . . . ?
N6 Co1 N1 C1 88.7(6) . . . . ?
N4 Co1 N1 C5 51(5) . . . . ?
N5 Co1 N1 C5 -172.6(4) . . . . ?
N3 Co1 N1 C5 91.4(4) . . . . ?
N2 Co1 N1 C5 4.0(4) . . . . ?
N6 Co1 N1 C5 -89.8(4) . . . . ?
N4 Co1 N5 C21 78.2(5) . . . . ?
N1 Co1 N5 C21 -99.9(5) . . . . ?
N3 Co1 N5 C21 -5.8(5) . . . . ?
N2 Co1 N5 C21 -154(3) . . . . ?
N6 Co1 N5 C21 174.1(5) . . . . ?
N4 Co1 N5 C25 -101.7(4) . . . . ?
N1 Co1 N5 C25 80.2(4) . . . . ?
N3 Co1 N5 C25 174.3(4) . . . . ?
N2 Co1 N5 C25 26(3) . . . . ?
N6 Co1 N5 C25 -5.8(4) . . . . ?
N4 Co1 N2 C10 -3.7(6) . . . . ?
N1 Co1 N2 C10 174.3(6) . . . . ?
N5 Co1 N2 C10 -131(3) . . . . ?
N3 Co1 N2 C10 80.4(6) . . . . ?
N6 Co1 N2 C10 -99.6(6) . . . . ?
N4 Co1 N2 C6 178.5(4) . . . . ?
N1 Co1 N2 C6 -3.5(4) . . . . ?
N5 Co1 N2 C6 51(3) . . . . ?
N3 Co1 N2 C6 -97.5(4) . . . . ?
N6 Co1 N2 C6 82.6(4) . . . . ?
N1 Co1 N4 C20 -140(4) . . . . ?
N5 Co1 N4 C20 84.1(5) . . . . ?
N3 Co1 N4 C20 -180.0(5) . . . . ?
N2 Co1 N4 C20 -92.6(5) . . . . ?
N6 Co1 N4 C20 1.2(5) . . . . ?
N1 Co1 N4 C16 39(5) . . . . ?
N5 Co1 N4 C16 -97.6(4) . . . . ?
N3 Co1 N4 C16 -1.6(4) . . . . ?
N2 Co1 N4 C16 85.7(4) . . . . ?
N6 Co1 N4 C16 179.6(4) . . . . ?
N4 Co1 N3 C11 179.8(5) . . . . ?
N1 Co1 N3 C11 1.5(6) . . . . ?
N5 Co1 N3 C11 -92.6(5) . . . . ?
N2 Co1 N3 C11 85.3(5) . . . . ?
N6 Co1 N3 C11 -96(11) . . . . ?
N4 Co1 N3 C15 0.2(4) . . . . ?
N1 Co1 N3 C15 -178.1(4) . . . . ?
N5 Co1 N3 C15 87.8(4) . . . . ?
N2 Co1 N3 C15 -94.4(4) . . . . ?
N6 Co1 N3 C15 84(11) . . . . ?
N4 Co1 N6 C30 -91.1(5) . . . . ?
N1 Co1 N6 C30 87.2(6) . . . . ?
N5 Co1 N6 C30 -178.6(6) . . . . ?
N3 Co1 N6 C30 -175(100) . . . . ?
N2 Co1 N6 C30 3.6(6) . . . . ?
N4 Co1 N6 C26 96.2(4) . . . . ?
N1 Co1 N6 C26 -85.5(4) . . . . ?
N5 Co1 N6 C26 8.7(4) . . . . ?
N3 Co1 N6 C26 12(11) . . . . ?
N2 Co1 N6 C26 -169.1(4) . . . . ?
C11 N3 C15 C14 0.2(9) . . . . ?
Co1 N3 C15 C14 179.8(5) . . . . ?
C11 N3 C15 C16 -178.4(5) . . . . ?
Co1 N3 C15 C16 1.2(6) . . . . ?
C20 N4 C16 C17 2.9(9) . . . . ?
Co1 N4 C16 C17 -175.6(5) . . . . ?
C20 N4 C16 C15 -178.8(5) . . . . ?
Co1 N4 C16 C15 2.7(6) . . . . ?
N3 C15 C16 N4 -2.6(8) . . . . ?
C14 C15 C16 N4 178.9(6) . . . . ?
N3 C15 C16 C17 175.6(6) . . . . ?
C14 C15 C16 C17 -2.9(10) . . . . ?
C21 N5 C25 C24 0.1(9) . . . . ?
Co1 N5 C25 C24 180.0(5) . . . . ?
C21 N5 C25 C26 -177.8(5) . . . . ?
Co1 N5 C25 C26 2.2(7) . . . . ?
C1 N1 C5 C4 -0.7(10) . . . . ?
Co1 N1 C5 C4 177.9(6) . . . . ?
C1 N1 C5 C6 177.6(6) . . . . ?
Co1 N1 C5 C6 -3.8(7) . . . . ?
C15 N3 C11 C12 0.0(10) . . . . ?
Co1 N3 C11 C12 -179.5(5) . . . . ?
C6 N2 C10 C9 -2.0(10) . . . . ?
Co1 N2 C10 C9 -179.7(5) . . . . ?
C25 N5 C21 C22 -0.6(9) . . . . ?
Co1 N5 C21 C22 179.5(5) . . . . ?
C10 N2 C6 C7 3.2(9) . . . . ?
Co1 N2 C6 C7 -178.7(5) . . . . ?
C10 N2 C6 C5 -175.7(6) . . . . ?
Co1 N2 C6 C5 2.4(7) . . . . ?
C4 C5 C6 N2 179.1(7) . . . . ?
N1 C5 C6 N2 0.9(8) . . . . ?
C4 C5 C6 C7 0.3(11) . . . . ?
N1 C5 C6 C7 -177.9(6) . . . . ?
N2 C6 C7 C8 -2.1(10) . . . . ?
C5 C6 C7 C8 176.6(7) . . . . ?
N5 C25 C24 C23 0.1(10) . . . . ?
C26 C25 C24 C23 177.7(7) . . . . ?
C16 N4 C20 C19 -2.7(9) . . . . ?
Co1 N4 C20 C19 175.5(5) . . . . ?
N3 C11 C12 C13 -1.3(11) . . . . ?
C30 N6 C26 C27 -5.2(10) . . . . ?
Co1 N6 C26 C27 168.0(6) . . . . ?
C30 N6 C26 C25 177.0(6) . . . . ?
Co1 N6 C26 C25 -9.7(7) . . . . ?
N5 C25 C26 N6 5.0(8) . . . . ?
C24 C25 C26 N6 -172.7(6) . . . . ?
N5 C25 C26 C27 -172.6(7) . . . . ?
C24 C25 C26 C27 9.7(11) . . . . ?
C17 C18 C19 C20 2.7(11) . . . . ?
N4 C20 C19 C18 -0.1(10) . . . . ?
N5 C21 C22 C23 0.8(10) . . . . ?
C11 C12 C13 C14 2.2(11) . . . . ?
C12 C13 C14 C15 -2.0(11) . . . . ?
N3 C15 C14 C13 0.8(10) . . . . ?
C16 C15 C14 C13 179.2(6) . . . . ?
C26 N6 C30 C29 2.5(10) . . . . ?
Co1 N6 C30 C29 -169.9(5) . . . . ?
C19 C18 C17 C16 -2.5(10) . . . . ?
N4 C16 C17 C18 -0.3(10) . . . . ?
C15 C16 C17 C18 -178.4(6) . . . . ?
C6 C7 C8 C9 -0.3(12) . . . . ?
C5 N1 C1 C1AA 0.4(10) . . . . ?
Co1 N1 C1 C1AA -178.0(5) . . . . ?
N6 C30 C29 C28 1.2(12) . . . . ?
C25 C24 C23 C22 0.1(11) . . . . ?
C21 C22 C23 C24 -0.6(11) . . . . ?
N6 C26 C27 C28 4.3(12) . . . . ?
C25 C26 C27 C28 -178.2(8) . . . . ?
C7 C8 C9 C10 1.6(12) . . . . ?
N2 C10 C9 C8 -0.4(12) . . . . ?
N1 C1 C1AA C3 -0.7(12) . . . . ?
C1 C1AA C3 C4 1.4(13) . . . . ?
C26 C27 C28 C29 -0.6(14) . . . . ?
C30 C29 C28 C27 -2.1(13) . . . . ?
N1 C5 C4 C3 1.4(12) . . . . ?
C6 C5 C4 C3 -176.7(7) . . . . ?
C1AA C3 C4 C5 -1.7(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.64
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.274
_refine_diff_density_min         -1.253
_refine_diff_density_rms         0.177
####################################################################### 
# 
# 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_C90N18H72Co5Pb7Br24
_database_code_depnum_ccdc_archive 'CCDC 1504492'
_audit_update_record             
;
2016-09-15 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;
#================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C90N18H72Co5Pb7Br24
_chemical_formula_sum            'C90 H72 Br24 Co5 N18 Pb7'
_chemical_formula_weight         5068.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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           trigonal
_symmetry_space_group_name_H-M   R3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   21.3648(19)
_cell_length_b                   21.3648(19)
_cell_length_c                   22.577(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8924.9(14)
_cell_formula_units_Z            3
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6696
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      24.69

_exptl_crystal_description       'black red'
_exptl_crystal_colour            block
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6861
_exptl_absorpt_coefficient_mu    18.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2571
_exptl_absorpt_correction_T_max  0.3169
_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            34983
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         27.54
_reflns_number_total             9072
_reflns_number_gt                6562
_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    ?
_computing_publication_material  ?

_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)+(0.0236P)²+323.4361P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         9072
_refine_ls_number_parameters     433
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1099
_refine_ls_wR_factor_gt          0.1001
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.6667 0.3333 0.07309(8) 0.03422(19) Uani 1 3 d S . .
Pb2 Pb 0.73788(4) 0.15287(4) 0.06930(5) 0.04971(19) Uani 1 1 d . . .
Pb3 Pb 0.49816(4) 0.09691(4) 0.07680(5) 0.04947(19) Uani 1 1 d . . .
Co1 Co 0.31160(11) -0.07832(11) 0.07955(10) 0.0408(5) Uani 1 1 d . . .
Co2 Co 0.6667 0.3333 0.40077(17) 0.0239(7) Uani 1 3 d S . .
Co3 Co 0.6667 0.3333 -0.25262(17) 0.0229(7) Uani 1 3 d S . .
Br8 Br 0.62798(10) 0.20082(11) -0.00205(11) 0.0473(5) Uani 1 1 d . . .
Br7 Br 0.88035(11) 0.27682(11) 0.00898(11) 0.0504(5) Uani 1 1 d . . .
Br6 Br 0.69911(14) 0.04378(12) -0.01682(11) 0.0637(6) Uani 1 1 d . . .
Br5 Br 0.69813(10) 0.46528(11) 0.14762(11) 0.0470(6) Uani 1 1 d . . .
Br4 Br 0.60819(10) 0.06432(11) 0.13809(10) 0.0461(5) Uani 1 1 d . . .
Br3 Br 0.37771(10) -0.00061(11) 0.16032(10) 0.0536(5) Uani 1 1 d . . .
Br2 Br 0.41351(13) -0.05645(13) 0.01548(12) 0.0654(6) Uani 1 1 d . . .
Br1 Br 0.80882(12) 0.09349(14) 0.13790(12) 0.0746(7) Uani 1 1 d . . .
N4 N 0.7331(7) 0.3064(8) 0.4484(7) 0.036(4) Uani 1 1 d . . .
N6 N 0.7166(6) 0.2887(6) -0.2052(6) 0.023(3) Uani 1 1 d . . .
C25 C 0.6684(7) 0.2011(8) -0.2815(7) 0.028(3) Uani 1 1 d . . .
N3 N 0.6269(7) 0.2414(7) 0.3490(7) 0.040(4) Uani 1 1 d . . .
N5 N 0.6401(7) 0.2369(8) -0.3021(6) 0.040(4) Uani 1 1 d . . .
C26 C 0.7089(8) 0.2288(9) -0.2225(7) 0.032(4) Uani 1 1 d . . .
C16 C 0.8043(8) 0.3400(7) 0.4272(8) 0.031(4) Uani 1 1 d . . .
C20 C 0.7174(7) 0.2713(9) 0.4959(9) 0.034(4) Uani 1 1 d . . .
H20 H 0.6701 0.2511 0.5095 0.041 Uiso 1 1 calc . . .
C17 C 0.8586(9) 0.3368(9) 0.4616(9) 0.039(4) Uani 1 1 d . . .
H17 H 0.9066 0.3633 0.4498 0.047 Uiso 1 1 calc . . .
C29 C 0.7691(11) 0.2721(12) -0.1174(11) 0.061(6) Uani 1 1 d . . .
H29 H 0.7890 0.2891 -0.0802 0.074 Uiso 1 1 calc . . .
C14 C 0.6161(11) 0.1722(11) 0.2627(9) 0.050(5) Uani 1 1 d . . .
H14 H 0.6350 0.1693 0.2264 0.060 Uiso 1 1 calc . . .
C24 C 0.6638(10) 0.1429(9) -0.3096(9) 0.042(4) Uani 1 1 d . . .
H24 H 0.6834 0.1162 -0.2939 0.051 Uiso 1 1 calc . . .
C27 C 0.7305(9) 0.1843(8) -0.1923(8) 0.039(4) Uani 1 1 d . . .
H27 H 0.7250 0.1418 -0.2083 0.047 Uiso 1 1 calc . . .
C15 C 0.6499(9) 0.2313(9) 0.2976(9) 0.044(5) Uani 1 1 d . . .
H15 H 0.6939 0.2687 0.2840 0.053 Uiso 1 1 calc . . .
C28 C 0.7607(11) 0.2100(11) -0.1362(10) 0.057(5) Uani 1 1 d . . .
H28 H 0.7748 0.1835 -0.1125 0.069 Uiso 1 1 calc . . .
C21 C 0.5981(10) 0.2134(9) -0.3535(8) 0.044(4) Uani 1 1 d . . .
H21 H 0.5728 0.2360 -0.3660 0.053 Uiso 1 1 calc . . .
C30 C 0.7493(9) 0.3119(10) -0.1512(7) 0.042(4) Uani 1 1 d . . .
H30 H 0.7583 0.3565 -0.1371 0.050 Uiso 1 1 calc . . .
C13 C 0.5498(11) 0.1148(10) 0.2849(9) 0.053(5) Uani 1 1 d . . .
H13 H 0.5242 0.0721 0.2636 0.063 Uiso 1 1 calc . . .
C11 C 0.5603(10) 0.1870(10) 0.3716(9) 0.049(5) Uani 1 1 d . . .
C19 C 0.7689(11) 0.2596(10) 0.5321(9) 0.049(5) Uani 1 1 d . . .
H19 H 0.7545 0.2309 0.5659 0.059 Uiso 1 1 calc . . .
C23 C 0.6273(10) 0.1257(10) -0.3646(8) 0.047(5) Uani 1 1 d . . .
H23 H 0.6261 0.0893 -0.3881 0.056 Uiso 1 1 calc . . .
C22 C 0.5946(10) 0.1618(10) -0.3828(7) 0.043(4) Uani 1 1 d . . .
H22 H 0.5685 0.1483 -0.4180 0.052 Uiso 1 1 calc . . .
C18 C 0.8408(10) 0.2950(11) 0.5119(9) 0.049(5) Uani 1 1 d . . .
H18 H 0.8760 0.2902 0.5324 0.059 Uiso 1 1 calc . . .
C12 C 0.5245(13) 0.1233(10) 0.3378(10) 0.067(6) Uani 1 1 d . . .
H12 H 0.4815 0.0853 0.3523 0.080 Uiso 1 1 calc . . .
N2 N 0.2370(8) -0.1034(7) 0.0173(8) 0.042(4) Uani 1 1 d . . .
N1 N 0.2255(9) -0.1502(9) 0.1284(8) 0.058(4) Uani 1 1 d . . .
C6 C 0.1704(11) -0.1486(9) 0.0354(9) 0.051(5) Uani 1 1 d . . .
C5 C 0.1623(9) -0.1793(10) 0.0975(10) 0.049(5) Uani 1 1 d . . .
C3 C 0.0958(11) -0.2504(11) 0.1776(10) 0.056(5) Uani 1 1 d . . .
H3 H 0.0518 -0.2831 0.1948 0.068 Uiso 1 1 calc . . .
C10 C 0.2514(11) -0.0742(10) -0.0368(10) 0.052(5) Uani 1 1 d . . .
H10 H 0.2980 -0.0417 -0.0495 0.062 Uiso 1 1 calc . . .
C7 C 0.1127(9) -0.1687(12) -0.0033(13) 0.079(9) Uani 1 1 d . . .
H7 H 0.0654 -0.1999 0.0085 0.094 Uiso 1 1 calc . . .
C9 C 0.1925(13) -0.0958(14) -0.0717(10) 0.067(6) Uani 1 1 d . . .
H9 H 0.2007 -0.0747 -0.1090 0.080 Uiso 1 1 calc . . .
C4 C 0.0971(10) -0.2297(11) 0.1202(8) 0.054(5) Uani 1 1 d . . .
H4 H 0.0552 -0.2491 0.0975 0.064 Uiso 1 1 calc . . .
C2 C 0.1594(12) -0.2235(12) 0.2112(10) 0.093(11) Uani 1 1 d D . .
H2 H 0.1614 -0.2394 0.2491 0.112 Uiso 1 1 calc . . .
C8 C 0.1282(13) -0.1410(14) -0.0593(12) 0.073(7) Uani 1 1 d . . .
H8 H 0.0919 -0.1554 -0.0876 0.087 Uiso 1 1 calc . . .
C1 C 0.2196(13) -0.1698(12) 0.1809(13) 0.092(10) Uani 1 1 d D . .
H1 H 0.2614 -0.1451 0.2035 0.110 Uiso 1 1 calc . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Br8 3.039(2) 2_655 ?
Pb1 Br8 3.039(2) . ?
Pb1 Br8 3.039(2) 3_665 ?
Pb1 Br5 3.055(2) 3_665 ?
Pb1 Br5 3.055(2) 2_655 ?
Pb1 Br5 3.055(2) . ?
Pb2 Br6 2.823(2) . ?
Pb2 Br1 2.869(2) . ?
Pb2 Br4 2.903(2) . ?
Pb2 Br7 3.174(2) . ?
Pb3 Br7 2.891(2) 3_665 ?
Pb3 Br3 3.026(2) . ?
Pb3 Br5 3.055(2) 2_655 ?
Pb3 Br4 3.092(2) . ?
Pb3 Br8 3.104(2) . ?
Pb3 Br2 3.162(2) . ?
Co1 N2 1.986(15) . ?
Co1 N1 2.033(18) . ?
Co1 Br3 2.394(3) . ?
Co1 Br2 2.457(3) . ?
Co2 N3 2.068(15) 2_655 ?
Co2 N3 2.068(15) 3_665 ?
Co2 N3 2.068(15) . ?
Co2 N4 2.078(13) . ?
Co2 N4 2.078(13) 3_665 ?
Co2 N4 2.078(13) 2_655 ?
Co3 N6 2.051(11) . ?
Co3 N6 2.051(11) 2_655 ?
Co3 N6 2.051(11) 3_665 ?
Co3 N5 2.155(15) . ?
Co3 N5 2.155(15) 2_655 ?
Co3 N5 2.155(15) 3_665 ?
Br7 Pb3 2.891(2) 2_655 ?
Br5 Pb3 3.055(2) 3_665 ?
N4 C20 1.26(2) . ?
N4 C16 1.40(2) . ?
N6 C26 1.267(19) . ?
N6 C30 1.370(19) . ?
C25 N5 1.28(2) . ?
C25 C24 1.35(2) . ?
C25 C26 1.54(2) . ?
N3 C15 1.32(2) . ?
N3 C11 1.41(2) . ?
N5 C21 1.40(2) . ?
C26 C27 1.42(2) . ?
C16 C11 1.41(3) 2_655 ?
C16 C17 1.43(2) . ?
C20 C19 1.49(2) . ?
C20 H20 0.9300 . ?
C17 C18 1.38(3) . ?
C17 H17 0.9300 . ?
C29 C28 1.32(3) . ?
C29 C30 1.36(3) . ?
C29 H29 0.9300 . ?
C14 C15 1.35(3) . ?
C14 C13 1.42(3) . ?
C14 H14 0.9300 . ?
C24 C23 1.41(3) . ?
C24 H24 0.9300 . ?
C27 C28 1.40(3) . ?
C27 H27 0.9300 . ?
C15 H15 0.9300 . ?
C28 H28 0.9300 . ?
C21 C22 1.26(2) . ?
C21 H21 0.9300 . ?
C30 H30 0.9300 . ?
C13 C12 1.36(3) . ?
C13 H13 0.9300 . ?
C11 C16 1.41(3) 3_665 ?
C11 C12 1.41(3) . ?
C19 C18 1.41(3) . ?
C19 H19 0.9300 . ?
C23 C22 1.34(3) . ?
C23 H23 0.9300 . ?
C22 H22 0.9300 . ?
C18 H18 0.9300 . ?
C12 H12 0.9300 . ?
N2 C6 1.32(2) . ?
N2 C10 1.34(2) . ?
N1 C1 1.24(3) . ?
N1 C5 1.36(2) . ?
C6 C7 1.39(3) . ?
C6 C5 1.52(2) . ?
C5 C4 1.37(3) . ?
C3 C4 1.36(3) . ?
C3 C2 1.40(3) . ?
C3 H3 0.9300 . ?
C10 C9 1.35(3) . ?
C10 H10 0.9300 . ?
C7 C8 1.36(3) . ?
C7 H7 0.9300 . ?
C9 C8 1.25(3) . ?
C9 H9 0.9300 . ?
C4 H4 0.9300 . ?
C2 C1 1.4000(10) . ?
C2 H2 0.9300 . ?
C8 H8 0.9300 . ?
C1 H1 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br8 Pb1 Br8 91.87(7) 2_655 . ?
Br8 Pb1 Br8 91.87(7) 2_655 3_665 ?
Br8 Pb1 Br8 91.87(7) . 3_665 ?
Br8 Pb1 Br5 85.83(5) 2_655 3_665 ?
Br8 Pb1 Br5 89.78(5) . 3_665 ?
Br8 Pb1 Br5 177.21(6) 3_665 3_665 ?
Br8 Pb1 Br5 177.21(6) 2_655 2_655 ?
Br8 Pb1 Br5 85.83(5) . 2_655 ?
Br8 Pb1 Br5 89.78(5) 3_665 2_655 ?
Br5 Pb1 Br5 92.58(6) 3_665 2_655 ?
Br8 Pb1 Br5 89.78(5) 2_655 . ?
Br8 Pb1 Br5 177.21(6) . . ?
Br8 Pb1 Br5 85.83(5) 3_665 . ?
Br5 Pb1 Br5 92.58(6) 3_665 . ?
Br5 Pb1 Br5 92.58(6) 2_655 . ?
Br6 Pb2 Br1 90.49(8) . . ?
Br6 Pb2 Br4 92.29(7) . . ?
Br1 Pb2 Br4 88.06(6) . . ?
Br6 Pb2 Br7 99.00(7) . . ?
Br1 Pb2 Br7 95.87(6) . . ?
Br4 Pb2 Br7 167.99(6) . . ?
Br7 Pb3 Br3 89.65(6) 3_665 . ?
Br7 Pb3 Br5 88.50(6) 3_665 2_655 ?
Br3 Pb3 Br5 93.07(6) . 2_655 ?
Br7 Pb3 Br4 174.10(7) 3_665 . ?
Br3 Pb3 Br4 92.67(6) . . ?
Br5 Pb3 Br4 96.78(6) 2_655 . ?
Br7 Pb3 Br8 93.09(7) 3_665 . ?
Br3 Pb3 Br8 176.43(6) . . ?
Br5 Pb3 Br8 84.72(4) 2_655 . ?
Br4 Pb3 Br8 84.82(6) . . ?
Br7 Pb3 Br2 81.59(6) 3_665 . ?
Br3 Pb3 Br2 73.17(6) . . ?
Br5 Pb3 Br2 162.98(6) 2_655 . ?
Br4 Pb3 Br2 93.89(6) . . ?
Br8 Pb3 Br2 109.48(7) . . ?
N2 Co1 N1 83.1(7) . . ?
N2 Co1 Br3 147.3(4) . . ?
N1 Co1 Br3 96.2(5) . . ?
N2 Co1 Br2 98.6(5) . . ?
N1 Co1 Br2 147.6(5) . . ?
Br3 Co1 Br2 99.04(10) . . ?
N3 Co2 N3 91.2(6) 2_655 3_665 ?
N3 Co2 N3 91.2(6) 2_655 . ?
N3 Co2 N3 91.2(6) 3_665 . ?
N3 Co2 N4 81.1(6) 2_655 . ?
N3 Co2 N4 171.6(6) 3_665 . ?
N3 Co2 N4 92.4(5) . . ?
N3 Co2 N4 171.6(6) 2_655 3_665 ?
N3 Co2 N4 92.4(5) 3_665 3_665 ?
N3 Co2 N4 81.1(6) . 3_665 ?
N4 Co2 N4 95.7(6) . 3_665 ?
N3 Co2 N4 92.4(5) 2_655 2_655 ?
N3 Co2 N4 81.1(6) 3_665 2_655 ?
N3 Co2 N4 171.6(6) . 2_655 ?
N4 Co2 N4 95.6(6) . 2_655 ?
N4 Co2 N4 95.7(6) 3_665 2_655 ?
N6 Co3 N6 95.3(5) . 2_655 ?
N6 Co3 N6 95.3(5) . 3_665 ?
N6 Co3 N6 95.3(5) 2_655 3_665 ?
N6 Co3 N5 77.0(5) . . ?
N6 Co3 N5 169.2(4) 2_655 . ?
N6 Co3 N5 93.0(5) 3_665 . ?
N6 Co3 N5 93.0(5) . 2_655 ?
N6 Co3 N5 77.0(5) 2_655 2_655 ?
N6 Co3 N5 169.2(4) 3_665 2_655 ?
N5 Co3 N5 95.6(5) . 2_655 ?
N6 Co3 N5 169.2(4) . 3_665 ?
N6 Co3 N5 93.0(5) 2_655 3_665 ?
N6 Co3 N5 77.0(5) 3_665 3_665 ?
N5 Co3 N5 95.6(5) . 3_665 ?
N5 Co3 N5 95.6(5) 2_655 3_665 ?
Pb1 Br8 Pb3 94.34(6) . . ?
Pb3 Br7 Pb2 100.95(7) 2_655 . ?
Pb3 Br5 Pb1 95.00(6) 3_665 . ?
Pb2 Br4 Pb3 101.49(6) . . ?
Co1 Br3 Pb3 90.38(8) . . ?
Co1 Br2 Pb3 86.13(8) . . ?
C20 N4 C16 119.7(13) . . ?
C20 N4 Co2 126.3(11) . . ?
C16 N4 Co2 113.4(11) . . ?
C26 N6 C30 115.0(13) . . ?
C26 N6 Co3 118.3(10) . . ?
C30 N6 Co3 125.9(11) . . ?
N5 C25 C24 122.8(17) . . ?
N5 C25 C26 115.4(14) . . ?
C24 C25 C26 121.8(15) . . ?
C15 N3 C11 119.3(16) . . ?
C15 N3 Co2 130.1(11) . . ?
C11 N3 Co2 110.1(12) . . ?
C25 N5 C21 119.9(15) . . ?
C25 N5 Co3 114.0(11) . . ?
C21 N5 Co3 126.0(12) . . ?
N6 C26 C27 127.4(16) . . ?
N6 C26 C25 114.7(13) . . ?
C27 C26 C25 117.8(15) . . ?
N4 C16 C11 113.5(15) . 2_655 ?
N4 C16 C17 119.3(15) . . ?
C11 C16 C17 127.2(16) 2_655 . ?
N4 C20 C19 124.8(15) . . ?
N4 C20 H20 117.6 . . ?
C19 C20 H20 117.6 . . ?
C18 C17 C16 121.0(16) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C28 C29 C30 122(2) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C15 C14 C13 116.0(18) . . ?
C15 C14 H14 122.0 . . ?
C13 C14 H14 122.0 . . ?
C25 C24 C23 115.3(16) . . ?
C25 C24 H24 122.3 . . ?
C23 C24 H24 122.3 . . ?
C28 C27 C26 114.3(16) . . ?
C28 C27 H27 122.8 . . ?
C26 C27 H27 122.8 . . ?
N3 C15 C14 126.7(17) . . ?
N3 C15 H15 116.7 . . ?
C14 C15 H15 116.7 . . ?
C29 C28 C27 119.2(18) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C22 C21 N5 119.9(17) . . ?
C22 C21 H21 120.1 . . ?
N5 C21 H21 120.1 . . ?
C29 C30 N6 122.5(17) . . ?
C29 C30 H30 118.8 . . ?
N6 C30 H30 118.8 . . ?
C12 C13 C14 119.0(16) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C16 C11 C12 123.6(18) 3_665 . ?
C16 C11 N3 120.2(17) 3_665 . ?
C12 C11 N3 116.0(19) . . ?
C18 C19 C20 115.6(16) . . ?
C18 C19 H19 122.2 . . ?
C20 C19 H19 122.2 . . ?
C22 C23 C24 119.9(15) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C21 C22 C23 121.7(17) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C17 C18 C19 119.3(15) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C13 C12 C11 123(2) . . ?
C13 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C6 N2 C10 122.4(17) . . ?
C6 N2 Co1 113.8(14) . . ?
C10 N2 Co1 123.7(13) . . ?
C1 N1 C5 115(2) . . ?
C1 N1 Co1 132.3(17) . . ?
C5 N1 Co1 112.5(15) . . ?
N2 C6 C7 120(2) . . ?
N2 C6 C5 116.6(16) . . ?
C7 C6 C5 123.7(19) . . ?
N1 C5 C4 124(2) . . ?
N1 C5 C6 113.7(15) . . ?
C4 C5 C6 122.5(16) . . ?
C4 C3 C2 121.4(19) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
N2 C10 C9 114.6(19) . . ?
N2 C10 H10 122.7 . . ?
C9 C10 H10 122.7 . . ?
C8 C7 C6 117.6(19) . . ?
C8 C7 H7 121.2 . . ?
C6 C7 H7 121.2 . . ?
C8 C9 C10 127(2) . . ?
C8 C9 H9 116.4 . . ?
C10 C9 H9 116.4 . . ?
C3 C4 C5 117.3(18) . . ?
C3 C4 H4 121.3 . . ?
C5 C4 H4 121.3 . . ?
C1 C2 C3 112(2) . . ?
C1 C2 H2 124.0 . . ?
C3 C2 H2 124.0 . . ?
C9 C8 C7 118(2) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
N1 C1 C2 130(3) . . ?
N1 C1 H1 115.1 . . ?
C2 C1 H1 115.1 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         3.473
_refine_diff_density_min         -2.539
_refine_diff_density_rms         0.194
####################################################################### 
# 
# 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_C20N4H16CoPbBr4
_database_code_depnum_ccdc_archive 'CCDC 1504493'
_audit_update_record             
;
2016-09-15 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;
#================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C20N4H16CoPbBr4
_chemical_formula_sum            'C20 H16 Br4 Co N4 Pb'
_chemical_formula_weight         898.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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           orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   18.4526(13)
_cell_length_b                   7.4791(5)
_cell_length_c                   35.431(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4889.8(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6968
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      24.69

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3304
_exptl_absorpt_coefficient_mu    14.107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3328
_exptl_absorpt_correction_T_max  0.3982
_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            53654
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         27.63
_reflns_number_total             5650
_reflns_number_gt                3636
_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    ?
_computing_publication_material  ?

_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)+(0.0225P)²+22.5682P] 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       0.000264(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5650
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.0810
_refine_ls_wR_factor_gt          0.0708
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.748712(16) 0.61956(3) 0.189255(7) 0.03886(9) Uani 1 1 d . . .
Co1 Co 0.40565(4) 0.63581(11) 0.08458(2) 0.02888(19) Uani 1 1 d . . .
Br3 Br 0.69070(4) 0.86421(10) 0.12760(2) 0.04763(19) Uani 1 1 d . . .
Br2 Br 0.68476(5) 0.86603(10) 0.24509(2) 0.0534(2) Uani 1 1 d . . .
Br1 Br 0.62075(4) 0.38472(10) 0.19721(2) 0.0505(2) Uani 1 1 d . . .
Br4 Br 0.37206(5) 0.90965(11) 0.05273(2) 0.0617(2) Uani 1 1 d . . .
N4 N 0.5015(3) 0.4831(7) 0.07619(15) 0.0361(13) Uani 1 1 d . . .
N3 N 0.3769(3) 0.4889(8) 0.04047(15) 0.0389(14) Uani 1 1 d . . .
C15 C 0.4952(4) 0.3618(9) 0.04807(18) 0.0386(16) Uani 1 1 d . . .
N2 N 0.4412(3) 0.7613(8) 0.12985(15) 0.0428(15) Uani 1 1 d . . .
N1 N 0.3651(3) 0.4675(8) 0.12600(16) 0.0423(14) Uani 1 1 d . . .
C16 C 0.4281(4) 0.3791(9) 0.02559(17) 0.0412(17) Uani 1 1 d . . .
C6 C 0.4308(4) 0.6785(11) 0.1628(2) 0.0441(19) Uani 1 1 d . . .
C5 C 0.3879(4) 0.5125(11) 0.16102(19) 0.0455(19) Uani 1 1 d . . .
C8 C 0.5011(5) 0.9019(17) 0.1942(3) 0.088(4) Uani 1 1 d . . .
H8 H 0.5219 0.9478 0.2161 0.105 Uiso 1 1 calc . . .
C17 C 0.4146(5) 0.2876(10) -0.0077(2) 0.055(2) Uani 1 1 d . . .
H17 H 0.4501 0.2138 -0.0179 0.066 Uiso 1 1 calc . . .
C14 C 0.5490(5) 0.2365(10) 0.0416(2) 0.060(2) Uani 1 1 d . . .
H14 H 0.5448 0.1561 0.0217 0.072 Uiso 1 1 calc . . .
C7 C 0.4617(5) 0.7475(15) 0.1955(2) 0.069(3) Uani 1 1 d . . .
H7 H 0.4555 0.6883 0.2183 0.083 Uiso 1 1 calc . . .
C10 C 0.4793(5) 0.9146(11) 0.1288(2) 0.059(2) Uani 1 1 d . . .
H10 H 0.4853 0.9727 0.1058 0.071 Uiso 1 1 calc . . .
C1 C 0.3271(5) 0.3159(11) 0.1216(2) 0.059(2) Uani 1 1 d . . .
H1 H 0.3116 0.2842 0.0975 0.071 Uiso 1 1 calc . . .
C20 C 0.3136(4) 0.5054(11) 0.0224(2) 0.056(2) Uani 1 1 d . . .
H20 H 0.2784 0.5810 0.0323 0.067 Uiso 1 1 calc . . .
C9 C 0.5096(5) 0.9878(14) 0.1606(3) 0.076(3) Uani 1 1 d . . .
H9 H 0.5355 1.0943 0.1592 0.091 Uiso 1 1 calc . . .
C12 C 0.6142(5) 0.3505(14) 0.0930(3) 0.070(3) Uani 1 1 d . . .
H12 H 0.6542 0.3475 0.1089 0.084 Uiso 1 1 calc . . .
C11 C 0.5603(4) 0.4779(12) 0.0983(2) 0.053(2) Uani 1 1 d . . .
H11 H 0.5652 0.5611 0.1176 0.064 Uiso 1 1 calc . . .
C18 C 0.3498(6) 0.3049(12) -0.0255(2) 0.066(3) Uani 1 1 d . . .
H18 H 0.3404 0.2427 -0.0477 0.079 Uiso 1 1 calc . . .
C2 C 0.3102(6) 0.2058(14) 0.1514(3) 0.083(3) Uani 1 1 d . . .
H2 H 0.2840 0.1010 0.1477 0.100 Uiso 1 1 calc . . .
C4 C 0.3716(6) 0.4097(14) 0.1918(2) 0.077(3) Uani 1 1 d . . .
H4 H 0.3864 0.4445 0.2158 0.092 Uiso 1 1 calc . . .
C19 C 0.2990(5) 0.4146(13) -0.0104(3) 0.071(3) Uani 1 1 d . . .
H19 H 0.2543 0.4281 -0.0222 0.085 Uiso 1 1 calc . . .
C13 C 0.6084(5) 0.2318(13) 0.0647(3) 0.071(3) Uani 1 1 d . . .
H13 H 0.6446 0.1470 0.0609 0.085 Uiso 1 1 calc . . .
C3 C 0.3330(7) 0.2544(16) 0.1868(3) 0.096(4) Uani 1 1 d . . .
H3 H 0.3223 0.1822 0.2074 0.116 Uiso 1 1 calc . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Br2 2.9504(8) . ?
Pb1 Br1 2.9564(8) . ?
Pb1 Br2 3.0027(8) 8_755 ?
Pb1 Br3 3.0441(8) . ?
Pb1 Br3 3.1097(8) 8_755 ?
Pb1 Br1 3.1330(9) 8_765 ?
Co1 N2 1.971(6) . ?
Co1 N3 1.982(5) . ?
Co1 N1 2.073(6) . ?
Co1 N4 2.126(6) . ?
Co1 Br4 2.4191(12) . ?
Br3 Pb1 3.1096(8) 8_765 ?
Br2 Pb1 3.0027(8) 8_765 ?
Br1 Pb1 3.1329(8) 8_755 ?
N4 C11 1.340(9) . ?
N4 C15 1.352(8) . ?
N3 C20 1.338(9) . ?
N3 C16 1.358(9) . ?
C15 C14 1.385(10) . ?
C15 C16 1.478(10) . ?
N2 C6 1.337(9) . ?
N2 C10 1.345(9) . ?
N1 C1 1.342(9) . ?
N1 C5 1.353(9) . ?
C16 C17 1.387(9) . ?
C6 C7 1.389(10) . ?
C6 C5 1.473(10) . ?
C5 C4 1.367(11) . ?
C8 C9 1.363(14) . ?
C8 C7 1.365(14) . ?
C8 H8 0.9300 . ?
C17 C18 1.358(12) . ?
C17 H17 0.9300 . ?
C14 C13 1.369(12) . ?
C14 H14 0.9300 . ?
C7 H7 0.9300 . ?
C10 C9 1.371(11) . ?
C10 H10 0.9300 . ?
C1 C2 1.376(12) . ?
C1 H1 0.9300 . ?
C20 C19 1.372(11) . ?
C20 H20 0.9300 . ?
C9 H9 0.9300 . ?
C12 C13 1.342(12) . ?
C12 C11 1.390(11) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C18 C19 1.357(13) . ?
C18 H18 0.9300 . ?
C2 C3 1.370(15) . ?
C2 H2 0.9300 . ?
C4 C3 1.374(15) . ?
C4 H4 0.9300 . ?
C19 H19 0.9300 . ?
C13 H13 0.9300 . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Pb1 Br1 89.30(2) . . ?
Br2 Pb1 Br2 96.68(3) . 8_755 ?
Br1 Pb1 Br2 83.60(2) . 8_755 ?
Br2 Pb1 Br3 87.99(2) . . ?
Br1 Pb1 Br3 98.32(2) . . ?
Br2 Pb1 Br3 174.99(2) 8_755 . ?
Br2 Pb1 Br3 176.98(2) . 8_755 ?
Br1 Pb1 Br3 89.39(2) . 8_755 ?
Br2 Pb1 Br3 85.88(2) 8_755 8_755 ?
Br3 Pb1 Br3 89.51(2) . 8_755 ?
Br2 Pb1 Br1 81.47(2) . 8_765 ?
Br1 Pb1 Br1 169.00(3) . 8_765 ?
Br2 Pb1 Br1 91.49(2) 8_755 8_765 ?
Br3 Pb1 Br1 87.39(2) . 8_765 ?
Br3 Pb1 Br1 100.11(2) 8_755 8_765 ?
N2 Co1 N3 174.0(3) . . ?
N2 Co1 N1 80.4(2) . . ?
N3 Co1 N1 97.2(2) . . ?
N2 Co1 N4 95.3(2) . . ?
N3 Co1 N4 79.3(2) . . ?
N1 Co1 N4 94.2(2) . . ?
N2 Co1 Br4 93.54(18) . . ?
N3 Co1 Br4 91.88(17) . . ?
N1 Co1 Br4 138.77(17) . . ?
N4 Co1 Br4 127.06(15) . . ?
Pb1 Br3 Pb1 74.844(17) . 8_765 ?
Pb1 Br2 Pb1 77.832(19) . 8_765 ?
Pb1 Br1 Pb1 75.722(19) . 8_755 ?
C11 N4 C15 118.7(6) . . ?
C11 N4 Co1 127.4(5) . . ?
C15 N4 Co1 113.1(4) . . ?
C20 N3 C16 118.4(6) . . ?
C20 N3 Co1 124.1(5) . . ?
C16 N3 Co1 117.1(5) . . ?
N4 C15 C14 121.0(7) . . ?
N4 C15 C16 114.2(6) . . ?
C14 C15 C16 124.8(7) . . ?
C6 N2 C10 119.6(7) . . ?
C6 N2 Co1 116.3(5) . . ?
C10 N2 Co1 123.9(5) . . ?
C1 N1 C5 118.6(7) . . ?
C1 N1 Co1 128.2(5) . . ?
C5 N1 Co1 112.7(5) . . ?
N3 C16 C17 120.3(7) . . ?
N3 C16 C15 115.2(6) . . ?
C17 C16 C15 124.5(7) . . ?
N2 C6 C7 119.7(8) . . ?
N2 C6 C5 115.5(6) . . ?
C7 C6 C5 124.8(8) . . ?
N1 C5 C4 121.5(8) . . ?
N1 C5 C6 114.6(6) . . ?
C4 C5 C6 123.9(8) . . ?
C9 C8 C7 119.3(8) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C18 C17 C16 120.5(8) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C13 C14 C15 119.5(8) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C8 C7 C6 120.4(9) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
N2 C10 C9 122.1(9) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
N1 C1 C2 122.3(9) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
N3 C20 C19 122.2(8) . . ?
N3 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C8 C9 C10 118.8(9) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C13 C12 C11 119.9(8) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
N4 C11 C12 121.3(8) . . ?
N4 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C19 C18 C17 118.8(7) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C3 C2 C1 118.3(10) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C5 C4 C3 119.2(9) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C18 C19 C20 119.9(8) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C12 C13 C14 119.5(8) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C2 C3 C4 120.0(9) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.63
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.140
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.130
####################################################################### 
# 
# 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_C36N6H24CoPb2Br6
_database_code_depnum_ccdc_archive 'CCDC 1504494'
_audit_update_record             
;
2016-09-15 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;
#================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C36N6H24CoPb2Br6
_chemical_formula_sum            'C36 H24 Br6 Co N6 Pb2'
_chemical_formula_weight         1493.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   14.381(2)
_cell_length_b                   17.505(3)
_cell_length_c                   18.203(3)
_cell_angle_alpha                68.993(2)
_cell_angle_beta                 88.929(2)
_cell_angle_gamma                72.293(2)
_cell_volume                     4054.2(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6945
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      22.72

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2732
_exptl_absorpt_coefficient_mu    14.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3223
_exptl_absorpt_correction_T_max  0.3525
_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            47484
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0992
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         27.76
_reflns_number_total             18443
_reflns_number_gt                10269
_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    ?
_computing_publication_material  ?

_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)+(0.0504P)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         18443
_refine_ls_number_parameters     920
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1164
_refine_ls_wR_factor_gt          0.0956
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_restrained_S_all      0.942
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.25682(3) 0.32507(2) 0.02014(2) 0.04296(11) Uani 1 1 d . . .
Pb2 Pb -0.19177(3) 0.71332(2) 0.17269(2) 0.04342(11) Uani 1 1 d . . .
Pb3 Pb 0.0000 0.5000 0.0000 0.04438(15) Uani 1 2 d S . .
Pb4 Pb -0.0054(10) 0.4994(10) 0.5074(6) 0.0383(8) Uani 0.50 1 d P . .
Pb5 Pb -0.15252(3) 0.74310(3) 0.37666(2) 0.04982(12) Uani 1 1 d . . .
Co1 Co -0.65358(8) 0.76835(7) 0.30750(7) 0.0303(3) Uani 1 1 d . . .
Br12 Br -0.33215(7) 0.79040(7) 0.26703(6) 0.0506(3) Uani 1 1 d . . .
Br11 Br -0.09305(9) 0.57215(7) 0.33384(6) 0.0553(3) Uani 1 1 d . . .
Br10 Br 0.09770(9) 0.33515(6) 0.13599(6) 0.0603(3) Uani 1 1 d . . .
Br9 Br -0.04810(8) 0.58948(7) 0.11338(6) 0.0548(3) Uani 1 1 d . . .
Br8 Br 0.33415(8) 0.37482(8) -0.13991(7) 0.0643(3) Uani 1 1 d . . .
Co2 Co -0.77029(9) 0.79665(7) -0.22606(7) 0.0354(3) Uani 1 1 d . . .
Br7 Br 0.20868(9) 0.50959(7) 0.00567(7) 0.0646(3) Uani 1 1 d . . .
Br6 Br -0.23736(10) 0.89349(8) 0.41621(8) 0.0742(4) Uani 1 1 d . . .
Br5 Br 0.05570(10) 0.66372(10) 0.46038(8) 0.0809(4) Uani 1 1 d . . .
Br4 Br 0.24920(11) 0.16182(7) -0.00752(7) 0.0724(4) Uani 1 1 d . . .
Br3 Br -0.07231(9) 0.81104(8) 0.21341(8) 0.0776(4) Uani 1 1 d . . .
Br2 Br 0.42827(9) 0.24253(10) 0.12584(8) 0.0830(4) Uani 1 1 d . . .
Br1 Br -0.18892(11) 0.61774(10) 0.53211(8) 0.0893(4) Uani 1 1 d . . .
N9 N -0.5232(5) 0.6662(4) 0.3570(4) 0.0340(17) Uani 1 1 d . . .
N8 N -0.8442(5) 0.7889(5) -0.1245(4) 0.042(2) Uani 1 1 d . . .
N7 N -0.7225(5) 0.8794(4) -0.1874(4) 0.0341(17) Uani 1 1 d . . .
N6 N -0.7793(6) 0.8756(5) 0.2647(4) 0.0401(19) Uani 1 1 d . . .
N5 N -0.6079(6) 0.8615(5) 0.3302(5) 0.043(2) Uani 1 1 d . . .
N4 N -0.6808(6) 0.7237(5) 0.4255(4) 0.0414(19) Uani 1 1 d . . .
N3 N -0.7154(5) 0.6956(4) 0.2666(4) 0.0381(18) Uani 1 1 d . . .
N2 N -0.8906(6) 0.8965(5) -0.2991(4) 0.0380(19) Uani 1 1 d . . .
C1 C -0.8336(7) 0.8454(5) -0.0912(5) 0.037(2) Uani 1 1 d . . .
N1 N -0.6098(5) 0.7987(5) 0.1941(4) 0.0370(18) Uani 1 1 d . . .
C21 C -0.7695(6) 0.8933(5) -0.1248(5) 0.035(2) Uani 1 1 d . . .
N11 N -0.6814(6) 0.8133(6) -0.3203(5) 0.050(2) Uani 1 1 d . . .
N10 N -0.8440(6) 0.7251(5) -0.2590(5) 0.046(2) Uani 1 1 d . . .
C20 C -0.6910(7) 0.7003(6) 0.1919(6) 0.041(2) Uani 1 1 d . . .
C19 C -0.4303(8) 0.5722(7) 0.4839(6) 0.051(3) Uani 1 1 d . . .
C18 C -0.7735(7) 0.6506(6) 0.3021(7) 0.054(3) Uani 1 1 d . . .
H18 H -0.7884 0.6464 0.3531 0.064 Uiso 1 1 calc . . .
C17 C -0.8844(7) 0.8551(6) -0.0269(5) 0.045(2) Uani 1 1 d . . .
N12 N -0.6498(7) 0.6901(5) -0.1775(6) 0.059(2) Uani 1 1 d . . .
C16 C -0.6740(7) 0.9417(6) 0.2986(5) 0.040(2) Uani 1 1 d . . .
C15 C -0.6608(7) 0.9220(6) -0.2162(5) 0.043(2) Uani 1 1 d . . .
H15 H -0.6263 0.9113 -0.2572 0.051 Uiso 1 1 calc . . .
C14 C -0.7550(7) 0.9539(5) -0.0949(5) 0.040(2) Uani 1 1 d . . .
C13 C -0.5995(7) 0.6641(6) 0.4747(6) 0.041(2) Uani 1 1 d . . .
C12 C -0.7281(7) 0.6582(6) 0.1520(6) 0.045(3) Uani 1 1 d . . .
C11 C -0.5586(7) 0.8502(6) 0.1580(6) 0.045(2) Uani 1 1 d . . .
H11 H -0.5419 0.8818 0.1841 0.054 Uiso 1 1 calc . . .
C10 C -0.9482(7) 0.8677(7) -0.3324(5) 0.045(2) Uani 1 1 d . . .
C9 C -0.8233(8) 0.6391(6) -0.2383(7) 0.056(3) Uani 1 1 d . . .
H9 H -0.7676 0.6025 -0.2037 0.067 Uiso 1 1 calc . . .
C8 C -0.9253(8) 0.7754(7) -0.3095(6) 0.045(3) Uani 1 1 d . . .
C7 C -0.9033(7) 0.7427(6) -0.0925(6) 0.044(2) Uani 1 1 d . . .
H7 H -0.9113 0.7040 -0.1141 0.053 Uiso 1 1 calc . . .
C6 C -0.3598(8) 0.5746(7) 0.3648(7) 0.059(3) Uani 1 1 d . . .
H6 H -0.3082 0.5542 0.3380 0.071 Uiso 1 1 calc . . .
C5 C -0.4472(7) 0.6376(6) 0.3214(6) 0.044(2) Uani 1 1 d . . .
H5 H -0.4514 0.6593 0.2664 0.053 Uiso 1 1 calc . . .
C4 C -0.5965(9) 0.6332(7) 0.5560(6) 0.059(3) Uani 1 1 d . . .
C3 C -0.3503(8) 0.5442(6) 0.4426(7) 0.061(3) Uani 1 1 d . . .
H3 H -0.2913 0.5045 0.4705 0.073 Uiso 1 1 calc . . .
C2 C -0.5162(7) 0.6338(6) 0.4369(5) 0.042(2) Uani 1 1 d . . .
C46 C -0.6070(7) 0.7608(6) 0.0789(6) 0.043(2) Uani 1 1 d . . .
C45 C -0.6440(7) 0.9818(6) -0.1894(6) 0.049(3) Uani 1 1 d . . .
H45 H -0.6005 1.0111 -0.2128 0.058 Uiso 1 1 calc . . .
C44 C -0.6331(7) 0.7539(6) 0.1555(5) 0.040(2) Uani 1 1 d . . .
C43 C -0.7589(8) 0.7498(7) 0.4595(7) 0.057(3) Uani 1 1 d . . .
H43 H -0.8146 0.7899 0.4268 0.068 Uiso 1 1 calc . . .
C42 C -0.5289(8) 0.8597(7) 0.0841(6) 0.059(3) Uani 1 1 d . . .
H42 H -0.4937 0.8975 0.0611 0.070 Uiso 1 1 calc . . .
C41 C -0.8638(8) 0.8820(7) 0.2309(6) 0.057(3) Uani 1 1 d . . .
H41 H -0.8751 0.8316 0.2331 0.068 Uiso 1 1 calc . . .
C40 C -0.9456(8) 0.8067(7) 0.0035(6) 0.052(3) Uani 1 1 d . . .
H40 H -0.9811 0.8128 0.0453 0.063 Uiso 1 1 calc . . .
C39 C -0.5243(7) 0.8535(7) 0.3651(6) 0.046(3) Uani 1 1 d . . .
H39 H -0.4784 0.7988 0.3880 0.055 Uiso 1 1 calc . . .
C38 C -0.6949(9) 0.6637(7) 0.0757(6) 0.056(3) Uani 1 1 d . . .
H38 H -0.7130 0.6325 0.0498 0.067 Uiso 1 1 calc . . .
C37 C -0.9206(9) 1.0350(7) 0.1871(7) 0.066(3) Uani 1 1 d . . .
H37 H -0.9673 1.0881 0.1597 0.080 Uiso 1 1 calc . . .
C36 C -0.9851(8) 0.7417(8) -0.3427(7) 0.059(3) Uani 1 1 d . . .
C35 C -0.7896(9) 0.6113(7) 0.1906(8) 0.062(3) Uani 1 1 d . . .
H35 H -0.8139 0.5819 0.1662 0.075 Uiso 1 1 calc . . .
C34 C -0.7640(7) 0.9492(6) 0.2620(5) 0.044(2) Uani 1 1 d . . .
C33 C -0.6391(10) 0.7120(7) 0.0412(6) 0.065(3) Uani 1 1 d . . .
H33 H -0.6203 0.7145 -0.0085 0.078 Uiso 1 1 calc . . .
C32 C -0.5021(8) 0.9255(9) 0.3689(7) 0.066(3) Uani 1 1 d . . .
H32 H -0.4422 0.9180 0.3936 0.079 Uiso 1 1 calc . . .
C31 C -0.6914(8) 0.9972(6) -0.1287(6) 0.048(3) Uani 1 1 d . . .
H31 H -0.6806 1.0372 -0.1102 0.057 Uiso 1 1 calc . . .
C30 C -0.8347(8) 1.0318(7) 0.2230(6) 0.056(3) Uani 1 1 d . . .
C29 C -0.9367(8) 0.9613(9) 0.1918(7) 0.067(3) Uani 1 1 d . . .
H29 H -0.9954 0.9632 0.1694 0.081 Uiso 1 1 calc . . .
C28 C -0.5718(9) 0.6872(8) -0.2251(8) 0.068(3) Uani 1 1 d . . .
C27 C -0.9888(9) 1.0404(6) -0.3741(7) 0.062(3) Uani 1 1 d . . .
H27 H -1.0010 1.0991 -0.3864 0.074 Uiso 1 1 calc . . .
C26 C -0.9100(7) 0.9800(7) -0.3202(6) 0.052(3) Uani 1 1 d . . .
H26 H -0.8690 0.9999 -0.2980 0.062 Uiso 1 1 calc . . .
C25 C -0.9589(10) 0.6529(9) -0.3192(7) 0.069(4) Uani 1 1 d . . .
H25 H -0.9950 0.6281 -0.3401 0.083 Uiso 1 1 calc . . .
C24 C -0.8694(8) 0.9167(7) 0.0024(6) 0.056(3) Uani 1 1 d . . .
H24 H -0.9021 0.9244 0.0450 0.068 Uiso 1 1 calc . . .
C23 C -0.8134(8) 0.6087(7) 0.2626(7) 0.062(3) Uani 1 1 d . . .
H23 H -0.8563 0.5792 0.2872 0.074 Uiso 1 1 calc . . .
C22 C -0.4286(10) 0.5436(7) 0.5665(7) 0.066(3) Uani 1 1 d . . .
H22 H -0.3711 0.5042 0.5972 0.079 Uiso 1 1 calc . . .
C65 C -0.9527(8) 0.7501(7) -0.0290(6) 0.056(3) Uani 1 1 d . . .
H65 H -0.9919 0.7156 -0.0078 0.067 Uiso 1 1 calc . . .
C64 C -0.5511(8) 0.8135(7) 0.0442(6) 0.056(3) Uani 1 1 d . . .
H64 H -0.5292 0.8174 -0.0050 0.067 Uiso 1 1 calc . . .
C63 C -1.0309(8) 0.9232(7) -0.3864(6) 0.054(3) Uani 1 1 d . . .
C62 C -0.8809(10) 0.6029(7) -0.2659(7) 0.064(3) Uani 1 1 d . . .
H62 H -0.8654 0.5432 -0.2474 0.077 Uiso 1 1 calc . . .
C61 C -0.6572(9) 1.0163(7) 0.2992(6) 0.056(3) Uani 1 1 d . . .
C60 C -0.8109(9) 0.9632(7) -0.0286(6) 0.061(3) Uani 1 1 d . . .
H60 H -0.8052 1.0031 -0.0077 0.073 Uiso 1 1 calc . . .
C59 C -1.0470(9) 1.0126(8) -0.4081(7) 0.072(4) Uani 1 1 d . . .
H59 H -1.0980 1.0523 -0.4461 0.086 Uiso 1 1 calc . . .
C58 C -1.0659(11) 0.8008(10) -0.3964(8) 0.082(4) Uani 1 1 d . . .
H58 H -1.1058 0.7795 -0.4179 0.098 Uiso 1 1 calc . . .
C57 C -0.5912(10) 0.7581(8) -0.3010(7) 0.064(3) Uani 1 1 d . . .
C56 C -0.5063(12) 0.5708(9) 0.6027(6) 0.075(4) Uani 1 1 d . . .
H56 H -0.5028 0.5498 0.6576 0.090 Uiso 1 1 calc . . .
C55 C -0.6841(12) 0.6649(10) 0.5890(7) 0.077(4) Uani 1 1 d . . .
H55 H -0.6857 0.6462 0.6436 0.093 Uiso 1 1 calc . . .
C66 C -0.7647(11) 0.7224(9) 0.5403(8) 0.079(4) Uani 1 1 d . . .
H66 H -0.8228 0.7430 0.5607 0.095 Uiso 1 1 calc . . .
C53 C -0.7287(11) 1.1014(7) 0.2595(8) 0.076(4) Uani 1 1 d . . .
H53 H -0.7168 1.1510 0.2587 0.091 Uiso 1 1 calc . . .
C52 C -0.8133(11) 1.1063(7) 0.2236(8) 0.078(4) Uani 1 1 d . . .
H52 H -0.8593 1.1603 0.1983 0.094 Uiso 1 1 calc . . .
C51 C -1.0883(9) 0.8858(10) -0.4182(7) 0.079(4) Uani 1 1 d . . .
H51 H -1.1424 0.9219 -0.4547 0.095 Uiso 1 1 calc . . .
C50 C -0.4796(11) 0.6196(10) -0.2050(9) 0.090(4) Uani 1 1 d . . .
C49 C -0.5679(10) 1.0045(8) 0.3365(7) 0.069(3) Uani 1 1 d . . .
H49 H -0.5535 1.0518 0.3392 0.082 Uiso 1 1 calc . . .
C48 C -0.5108(10) 0.7606(10) -0.3516(9) 0.081(4) Uani 1 1 d . . .
C47 C -0.6402(10) 0.6244(9) -0.1138(7) 0.082(4) Uani 1 1 d . . .
H47 H -0.6901 0.6271 -0.0805 0.098 Uiso 1 1 calc . . .
C72 C -0.6993(11) 0.8812(9) -0.3942(8) 0.088(4) Uani 1 1 d . . .
H72 H -0.7616 0.9219 -0.4086 0.105 Uiso 1 1 calc . . .
C71 C -0.6305(17) 0.8907(11) -0.4458(8) 0.122(7) Uani 1 1 d . . .
H71 H -0.6456 0.9362 -0.4946 0.146 Uiso 1 1 calc . . .
C70 C -0.4001(11) 0.6241(10) -0.2503(11) 0.129(7) Uani 1 1 d D . .
H70 H -0.3387 0.5822 -0.2342 0.155 Uiso 1 1 calc . . .
C69 C -0.5311(14) 0.8271(12) -0.4225(9) 0.108(6) Uani 1 1 d . . .
H69 H -0.4824 0.8326 -0.4565 0.130 Uiso 1 1 calc . . .
C68 C -0.5566(13) 0.5461(10) -0.0902(11) 0.129(7) Uani 1 1 d . . .
H68 H -0.5551 0.4961 -0.0478 0.154 Uiso 1 1 calc . . .
C73 C -0.4763(13) 0.5522(9) -0.1377(12) 0.122(6) Uani 1 1 d . . .
H73 H -0.4179 0.5065 -0.1209 0.146 Uiso 1 1 calc . . .
C67 C -0.4203(16) 0.7005(13) -0.3259(11) 0.137(7) Uiso 1 1 d D . .
H67 H -0.3690 0.7073 -0.3568 0.164 Uiso 1 1 calc . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Br2 2.8082(13) . ?
Pb1 Br7 3.0031(12) . ?
Pb1 Br8 3.0221(12) . ?
Pb1 Br10 3.0912(12) . ?
Pb1 Br4 3.1072(12) . ?
Pb2 Br12 2.9530(11) . ?
Pb2 Br4 2.9635(12) 2_565 ?
Pb2 Br9 3.0005(11) . ?
Pb2 Br3 3.0283(14) . ?
Pb2 Br11 3.0906(11) . ?
Pb2 Br8 3.0914(13) 2_565 ?
Pb3 Br9 2.9661(10) . ?
Pb3 Br9 2.9661(10) 2_565 ?
Pb3 Br10 2.9952(11) . ?
Pb3 Br10 2.9952(11) 2_565 ?
Pb3 Br7 3.0620(13) 2_565 ?
Pb3 Br7 3.0620(13) . ?
Pb4 Pb4 0.307(14) 2_566 ?
Pb4 Br11 2.899(12) 2_566 ?
Pb4 Br1 2.959(12) . ?
Pb4 Br5 3.010(16) 2_566 ?
Pb4 Br11 3.079(12) . ?
Pb4 Br5 3.086(15) . ?
Pb4 Br1 3.167(12) 2_566 ?
Pb5 Br6 2.8825(12) . ?
Pb5 Br12 3.0081(12) . ?
Pb5 Br1 3.0475(15) . ?
Pb5 Br5 3.0564(14) . ?
Pb5 Br3 3.1222(14) . ?
Pb5 Br11 3.2223(11) . ?
Co1 N1 2.075(7) . ?
Co1 N4 2.080(7) . ?
Co1 N6 2.084(7) . ?
Co1 N3 2.089(7) . ?
Co1 N9 2.096(7) . ?
Co1 N5 2.099(7) . ?
Br11 Pb4 2.899(12) 2_566 ?
Br8 Pb2 3.0914(13) 2_565 ?
Co2 N12 2.043(9) . ?
Co2 N2 2.097(7) . ?
Co2 N8 2.098(8) . ?
Co2 N7 2.103(7) . ?
Co2 N10 2.103(8) . ?
Co2 N11 2.109(9) . ?
Br5 Pb4 3.010(16) 2_566 ?
Br4 Pb2 2.9635(12) 2_565 ?
Br1 Pb4 3.167(12) 2_566 ?
N9 C5 1.319(11) . ?
N9 C2 1.352(11) . ?
N8 C7 1.334(11) . ?
N8 C1 1.376(11) . ?
N7 C15 1.313(11) . ?
N7 C21 1.373(11) . ?
N6 C41 1.329(12) . ?
N6 C34 1.356(11) . ?
N5 C39 1.316(12) . ?
N5 C16 1.355(11) . ?
N4 C43 1.311(11) . ?
N4 C13 1.373(12) . ?
N3 C18 1.323(12) . ?
N3 C20 1.377(11) . ?
N2 C26 1.309(11) . ?
N2 C10 1.342(12) . ?
C1 C17 1.402(12) . ?
C1 C21 1.417(12) . ?
N1 C11 1.322(11) . ?
N1 C44 1.337(11) . ?
C21 C14 1.420(12) . ?
N11 C57 1.324(14) . ?
N11 C72 1.403(15) . ?
N10 C9 1.349(11) . ?
N10 C8 1.349(12) . ?
C20 C12 1.412(12) . ?
C20 C44 1.421(13) . ?
C19 C22 1.401(15) . ?
C19 C2 1.409(13) . ?
C19 C3 1.421(15) . ?
C18 C23 1.427(15) . ?
C18 H18 0.9300 . ?
C17 C40 1.377(14) . ?
C17 C24 1.433(14) . ?
N12 C47 1.281(14) . ?
N12 C28 1.404(14) . ?
C16 C61 1.401(13) . ?
C16 C34 1.415(13) . ?
C15 C45 1.386(13) . ?
C15 H15 0.9300 . ?
C14 C31 1.363(13) . ?
C14 C60 1.468(14) . ?
C13 C4 1.378(13) . ?
C13 C2 1.426(13) . ?
C12 C35 1.398(15) . ?
C12 C38 1.440(14) . ?
C11 C42 1.372(13) . ?
C11 H11 0.9300 . ?
C10 C63 1.407(13) . ?
C10 C8 1.446(13) . ?
C9 C62 1.379(15) . ?
C9 H9 0.9300 . ?
C8 C36 1.428(13) . ?
C7 C65 1.371(13) . ?
C7 H7 0.9300 . ?
C6 C3 1.316(15) . ?
C6 C5 1.410(13) . ?
C6 H6 0.9300 . ?
C5 H5 0.9300 . ?
C4 C55 1.429(17) . ?
C4 C56 1.453(16) . ?
C3 H3 0.9300 . ?
C46 C64 1.382(14) . ?
C46 C44 1.409(12) . ?
C46 C33 1.445(14) . ?
C45 C31 1.353(13) . ?
C45 H45 0.9300 . ?
C43 C66 1.383(16) . ?
C43 H43 0.9300 . ?
C42 C64 1.368(14) . ?
C42 H42 0.9300 . ?
C41 C29 1.403(14) . ?
C41 H41 0.9300 . ?
C40 C65 1.350(14) . ?
C40 H40 0.9300 . ?
C39 C32 1.415(14) . ?
C39 H39 0.9300 . ?
C38 C33 1.328(16) . ?
C38 H38 0.9300 . ?
C37 C29 1.353(15) . ?
C37 C30 1.385(15) . ?
C37 H37 0.9300 . ?
C36 C25 1.383(15) . ?
C36 C58 1.401(16) . ?
C35 C23 1.337(15) . ?
C35 H35 0.9300 . ?
C34 C30 1.423(13) . ?
C33 H33 0.9300 . ?
C32 C49 1.340(16) . ?
C32 H32 0.9300 . ?
C31 H31 0.9300 . ?
C30 C52 1.430(16) . ?
C29 H29 0.9300 . ?
C28 C50 1.430(16) . ?
C28 C57 1.450(16) . ?
C27 C59 1.343(15) . ?
C27 C26 1.391(14) . ?
C27 H27 0.9300 . ?
C26 H26 0.9300 . ?
C25 C62 1.342(16) . ?
C25 H25 0.9300 . ?
C24 C60 1.325(15) . ?
C24 H24 0.9300 . ?
C23 H23 0.9300 . ?
C22 C56 1.336(17) . ?
C22 H22 0.9300 . ?
C65 H65 0.9300 . ?
C64 H64 0.9300 . ?
C63 C59 1.414(15) . ?
C63 C51 1.436(15) . ?
C62 H62 0.9300 . ?
C61 C49 1.387(16) . ?
C61 C53 1.458(16) . ?
C60 H60 0.9300 . ?
C59 H59 0.9300 . ?
C58 C51 1.329(17) . ?
C58 H58 0.9300 . ?
C57 C48 1.465(17) . ?
C56 H56 0.9300 . ?
C55 C66 1.354(18) . ?
C55 H55 0.9300 . ?
C66 H66 0.9300 . ?
C53 C52 1.356(17) . ?
C53 H53 0.9300 . ?
C52 H52 0.9300 . ?
C51 H51 0.9300 . ?
C50 C73 1.35(2) . ?
C50 C70 1.40(2) . ?
C49 H49 0.9300 . ?
C48 C69 1.355(19) . ?
C48 C67 1.36(2) . ?
C47 C68 1.451(18) . ?
C47 H47 0.9300 . ?
C72 C71 1.357(19) . ?
C72 H72 0.9300 . ?
C71 C69 1.48(2) . ?
C71 H71 0.9302 . ?
C70 C67 1.491(9) . ?
C70 H70 0.9303 . ?
C69 H69 0.9298 . ?
C68 C73 1.44(2) . ?
C68 H68 0.9298 . ?
C73 H73 0.9300 . ?
C67 H67 0.9295 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Pb1 Br7 102.51(4) . . ?
Br2 Pb1 Br8 103.23(4) . . ?
Br7 Pb1 Br8 88.13(3) . . ?
Br2 Pb1 Br10 101.01(4) . . ?
Br7 Pb1 Br10 79.30(3) . . ?
Br8 Pb1 Br10 154.61(3) . . ?
Br2 Pb1 Br4 96.20(4) . . ?
Br7 Pb1 Br4 161.20(4) . . ?
Br8 Pb1 Br4 85.83(3) . . ?
Br10 Pb1 Br4 99.03(4) . . ?
Br12 Pb2 Br4 104.90(4) . 2_565 ?
Br12 Pb2 Br9 164.08(3) . . ?
Br4 Pb2 Br9 89.29(4) 2_565 . ?
Br12 Pb2 Br3 82.25(4) . . ?
Br4 Pb2 Br3 93.63(4) 2_565 . ?
Br9 Pb2 Br3 104.41(4) . . ?
Br12 Pb2 Br11 85.16(3) . . ?
Br4 Pb2 Br11 169.05(4) 2_565 . ?
Br9 Pb2 Br11 81.35(3) . . ?
Br3 Pb2 Br11 83.31(3) . . ?
Br12 Pb2 Br8 90.92(3) . 2_565 ?
Br4 Pb2 Br8 87.13(4) 2_565 2_565 ?
Br9 Pb2 Br8 82.46(3) . 2_565 ?
Br3 Pb2 Br8 173.09(4) . 2_565 ?
Br11 Pb2 Br8 97.18(3) . 2_565 ?
Br9 Pb3 Br9 180.0 . 2_565 ?
Br9 Pb3 Br10 88.90(3) . . ?
Br9 Pb3 Br10 91.10(3) 2_565 . ?
Br9 Pb3 Br10 91.10(3) . 2_565 ?
Br9 Pb3 Br10 88.90(3) 2_565 2_565 ?
Br10 Pb3 Br10 180.0 . 2_565 ?
Br9 Pb3 Br7 90.57(3) . 2_565 ?
Br9 Pb3 Br7 89.43(3) 2_565 2_565 ?
Br10 Pb3 Br7 100.11(3) . 2_565 ?
Br10 Pb3 Br7 79.89(3) 2_565 2_565 ?
Br9 Pb3 Br7 89.43(3) . . ?
Br9 Pb3 Br7 90.57(3) 2_565 . ?
Br10 Pb3 Br7 79.89(3) . . ?
Br10 Pb3 Br7 100.11(3) 2_565 . ?
Br7 Pb3 Br7 180.0 2_565 . ?
Pb4 Pb4 Br11 124(6) 2_566 2_566 ?
Pb4 Pb4 Br1 131(6) 2_566 . ?
Br11 Pb4 Br1 98.9(3) 2_566 . ?
Pb4 Pb4 Br5 101(6) 2_566 2_566 ?
Br11 Pb4 Br5 89.7(4) 2_566 2_566 ?
Br1 Pb4 Br5 102.8(4) . 2_566 ?
Pb4 Pb4 Br11 52(5) 2_566 . ?
Br11 Pb4 Br11 175.2(4) 2_566 . ?
Br1 Pb4 Br11 85.4(4) . . ?
Br5 Pb4 Br11 91.4(4) 2_566 . ?
Pb4 Pb4 Br5 73(6) 2_566 . ?
Br11 Pb4 Br5 93.5(4) 2_566 . ?
Br1 Pb4 Br5 81.3(4) . . ?
Br5 Pb4 Br5 174.4(3) 2_566 . ?
Br11 Pb4 Br5 85.1(3) . . ?
Pb4 Pb4 Br1 45(5) 2_566 2_566 ?
Br11 Pb4 Br1 84.8(4) 2_566 2_566 ?
Br1 Pb4 Br1 175.8(4) . 2_566 ?
Br5 Pb4 Br1 79.2(4) 2_566 2_566 ?
Br11 Pb4 Br1 90.9(2) . 2_566 ?
Br5 Pb4 Br1 96.5(3) . 2_566 ?
Br6 Pb5 Br12 90.93(3) . . ?
Br6 Pb5 Br1 94.40(4) . . ?
Br12 Pb5 Br1 104.06(4) . . ?
Br6 Pb5 Br5 104.57(4) . . ?
Br12 Pb5 Br5 163.61(4) . . ?
Br1 Pb5 Br5 80.41(4) . . ?
Br6 Pb5 Br3 105.12(4) . . ?
Br12 Pb5 Br3 79.83(3) . . ?
Br1 Pb5 Br3 160.10(4) . . ?
Br5 Pb5 Br3 90.81(4) . . ?
Br6 Pb5 Br11 170.65(4) . . ?
Br12 Pb5 Br11 81.99(3) . . ?
Br1 Pb5 Br11 81.51(4) . . ?
Br5 Pb5 Br11 83.13(3) . . ?
Br3 Pb5 Br11 79.72(3) . . ?
N1 Co1 N4 172.4(3) . . ?
N1 Co1 N6 89.3(3) . . ?
N4 Co1 N6 98.3(3) . . ?
N1 Co1 N3 80.2(3) . . ?
N4 Co1 N3 99.2(3) . . ?
N6 Co1 N3 91.6(3) . . ?
N1 Co1 N9 93.1(3) . . ?
N4 Co1 N9 79.3(3) . . ?
N6 Co1 N9 174.5(3) . . ?
N3 Co1 N9 93.7(3) . . ?
N1 Co1 N5 94.0(3) . . ?
N4 Co1 N5 87.8(3) . . ?
N6 Co1 N5 79.1(3) . . ?
N3 Co1 N5 169.1(3) . . ?
N9 Co1 N5 95.9(3) . . ?
Pb2 Br12 Pb5 84.36(3) . . ?
Pb4 Br11 Pb4 4.8(4) 2_566 . ?
Pb4 Br11 Pb2 157.1(3) 2_566 . ?
Pb4 Br11 Pb2 156.4(3) . . ?
Pb4 Br11 Pb5 79.9(3) 2_566 . ?
Pb4 Br11 Pb5 78.1(3) . . ?
Pb2 Br11 Pb5 78.67(3) . . ?
Pb3 Br10 Pb1 80.65(3) . . ?
Pb3 Br9 Pb2 150.28(4) . . ?
Pb1 Br8 Pb2 81.24(3) . 2_565 ?
N12 Co2 N2 166.2(3) . . ?
N12 Co2 N8 98.9(3) . . ?
N2 Co2 N8 92.1(3) . . ?
N12 Co2 N7 96.6(3) . . ?
N2 Co2 N7 93.6(3) . . ?
N8 Co2 N7 79.3(3) . . ?
N12 Co2 N10 91.6(3) . . ?
N2 Co2 N10 79.5(3) . . ?
N8 Co2 N10 92.5(3) . . ?
N7 Co2 N10 169.2(3) . . ?
N12 Co2 N11 79.4(4) . . ?
N2 Co2 N11 91.1(3) . . ?
N8 Co2 N11 170.4(3) . . ?
N7 Co2 N11 91.4(3) . . ?
N10 Co2 N11 97.1(3) . . ?
Pb1 Br7 Pb3 81.00(3) . . ?
Pb4 Br5 Pb5 81.0(3) 2_566 . ?
Pb4 Br5 Pb4 5.6(3) 2_566 . ?
Pb5 Br5 Pb4 80.5(3) . . ?
Pb2 Br4 Pb1 81.90(3) 2_565 . ?
Pb2 Br3 Pb5 81.19(3) . . ?
Pb4 Br1 Pb5 82.7(2) . . ?
Pb4 Br1 Pb4 4.2(4) . 2_566 ?
Pb5 Br1 Pb4 78.7(2) . 2_566 ?
C5 N9 C2 118.6(8) . . ?
C5 N9 Co1 128.7(6) . . ?
C2 N9 Co1 112.3(6) . . ?
C7 N8 C1 117.5(8) . . ?
C7 N8 Co2 129.5(7) . . ?
C1 N8 Co2 112.8(6) . . ?
C15 N7 C21 117.1(8) . . ?
C15 N7 Co2 130.3(6) . . ?
C21 N7 Co2 112.5(6) . . ?
C41 N6 C34 118.2(8) . . ?
C41 N6 Co1 128.5(7) . . ?
C34 N6 Co1 112.5(6) . . ?
C39 N5 C16 117.6(8) . . ?
C39 N5 Co1 129.6(7) . . ?
C16 N5 Co1 112.7(6) . . ?
C43 N4 C13 116.6(8) . . ?
C43 N4 Co1 130.0(8) . . ?
C13 N4 Co1 112.9(6) . . ?
C18 N3 C20 120.2(8) . . ?
C18 N3 Co1 128.3(7) . . ?
C20 N3 Co1 111.5(6) . . ?
C26 N2 C10 118.5(8) . . ?
C26 N2 Co2 128.6(7) . . ?
C10 N2 Co2 112.6(6) . . ?
N8 C1 C17 121.3(9) . . ?
N8 C1 C21 117.1(8) . . ?
C17 C1 C21 121.6(9) . . ?
C11 N1 C44 117.2(8) . . ?
C11 N1 Co1 130.0(6) . . ?
C44 N1 Co1 112.7(6) . . ?
N7 C21 C1 117.7(8) . . ?
N7 C21 C14 121.3(9) . . ?
C1 C21 C14 121.0(9) . . ?
C57 N11 C72 116.5(10) . . ?
C57 N11 Co2 113.5(8) . . ?
C72 N11 Co2 129.2(8) . . ?
C9 N10 C8 116.2(9) . . ?
C9 N10 Co2 130.9(7) . . ?
C8 N10 Co2 112.8(6) . . ?
N3 C20 C12 120.7(9) . . ?
N3 C20 C44 117.1(8) . . ?
C12 C20 C44 122.1(9) . . ?
C22 C19 C2 119.1(11) . . ?
C22 C19 C3 124.6(11) . . ?
C2 C19 C3 116.3(9) . . ?
N3 C18 C23 120.3(10) . . ?
N3 C18 H18 119.9 . . ?
C23 C18 H18 119.9 . . ?
C40 C17 C1 119.1(9) . . ?
C40 C17 C24 124.2(9) . . ?
C1 C17 C24 116.7(9) . . ?
C47 N12 C28 117.5(10) . . ?
C47 N12 Co2 128.3(9) . . ?
C28 N12 Co2 113.9(8) . . ?
N5 C16 C61 123.8(9) . . ?
N5 C16 C34 116.9(8) . . ?
C61 C16 C34 119.2(10) . . ?
N7 C15 C45 123.9(9) . . ?
N7 C15 H15 118.0 . . ?
C45 C15 H15 118.0 . . ?
C31 C14 C21 118.5(9) . . ?
C31 C14 C60 125.9(9) . . ?
C21 C14 C60 115.6(9) . . ?
N4 C13 C4 123.3(10) . . ?
N4 C13 C2 116.1(8) . . ?
C4 C13 C2 120.5(10) . . ?
C35 C12 C20 118.1(10) . . ?
C35 C12 C38 125.2(10) . . ?
C20 C12 C38 116.6(10) . . ?
N1 C11 C42 123.7(9) . . ?
N1 C11 H11 118.1 . . ?
C42 C11 H11 118.1 . . ?
N2 C10 C63 122.8(9) . . ?
N2 C10 C8 118.0(9) . . ?
C63 C10 C8 119.2(10) . . ?
N10 C9 C62 123.1(11) . . ?
N10 C9 H9 118.5 . . ?
C62 C9 H9 118.5 . . ?
N10 C8 C36 123.1(9) . . ?
N10 C8 C10 116.9(9) . . ?
C36 C8 C10 120.0(10) . . ?
N8 C7 C65 122.4(9) . . ?
N8 C7 H7 118.8 . . ?
C65 C7 H7 118.8 . . ?
C3 C6 C5 120.8(10) . . ?
C3 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
N9 C5 C6 121.5(9) . . ?
N9 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C13 C4 C55 117.0(11) . . ?
C13 C4 C56 118.9(11) . . ?
C55 C4 C56 124.0(11) . . ?
C6 C3 C19 119.9(10) . . ?
C6 C3 H3 120.1 . . ?
C19 C3 H3 120.0 . . ?
N9 C2 C19 122.8(9) . . ?
N9 C2 C13 118.1(9) . . ?
C19 C2 C13 119.1(9) . . ?
C64 C46 C44 118.1(9) . . ?
C64 C46 C33 123.5(10) . . ?
C44 C46 C33 118.4(10) . . ?
C31 C45 C15 119.4(9) . . ?
C31 C45 H45 120.3 . . ?
C15 C45 H45 120.3 . . ?
N1 C44 C46 122.8(9) . . ?
N1 C44 C20 118.3(8) . . ?
C46 C44 C20 118.8(9) . . ?
N4 C43 C66 125.0(11) . . ?
N4 C43 H43 117.5 . . ?
C66 C43 H43 117.5 . . ?
C64 C42 C11 119.8(10) . . ?
C64 C42 H42 120.1 . . ?
C11 C42 H42 120.1 . . ?
N6 C41 C29 122.9(10) . . ?
N6 C41 H41 118.6 . . ?
C29 C41 H41 118.6 . . ?
C65 C40 C17 118.4(9) . . ?
C65 C40 H40 120.8 . . ?
C17 C40 H40 120.8 . . ?
N5 C39 C32 122.0(10) . . ?
N5 C39 H39 119.0 . . ?
C32 C39 H39 119.0 . . ?
C33 C38 C12 122.0(10) . . ?
C33 C38 H38 119.0 . . ?
C12 C38 H38 119.0 . . ?
C29 C37 C30 120.3(10) . . ?
C29 C37 H37 119.8 . . ?
C30 C37 H37 119.8 . . ?
C25 C36 C58 124.9(11) . . ?
C25 C36 C8 117.4(11) . . ?
C58 C36 C8 117.7(11) . . ?
C23 C35 C12 120.1(10) . . ?
C23 C35 H35 120.0 . . ?
C12 C35 H35 120.0 . . ?
N6 C34 C16 117.8(9) . . ?
N6 C34 C30 121.8(9) . . ?
C16 C34 C30 120.4(9) . . ?
C38 C33 C46 121.7(10) . . ?
C38 C33 H33 119.1 . . ?
C46 C33 H33 119.1 . . ?
C49 C32 C39 119.6(11) . . ?
C49 C32 H32 120.2 . . ?
C39 C32 H32 120.2 . . ?
C45 C31 C14 119.7(9) . . ?
C45 C31 H31 120.1 . . ?
C14 C31 H31 120.1 . . ?
C37 C30 C34 117.7(10) . . ?
C37 C30 C52 124.0(11) . . ?
C34 C30 C52 118.3(11) . . ?
C37 C29 C41 119.1(10) . . ?
C37 C29 H29 120.5 . . ?
C41 C29 H29 120.5 . . ?
N12 C28 C50 125.0(12) . . ?
N12 C28 C57 115.1(11) . . ?
C50 C28 C57 119.8(13) . . ?
C59 C27 C26 119.0(10) . . ?
C59 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
N2 C26 C27 123.2(9) . . ?
N2 C26 H26 118.4 . . ?
C27 C26 H26 118.4 . . ?
C62 C25 C36 119.3(11) . . ?
C62 C25 H25 120.4 . . ?
C36 C25 H25 120.4 . . ?
C60 C24 C17 123.0(10) . . ?
C60 C24 H24 118.5 . . ?
C17 C24 H24 118.5 . . ?
C35 C23 C18 120.5(10) . . ?
C35 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C56 C22 C19 122.4(11) . . ?
C56 C22 H22 118.8 . . ?
C19 C22 H22 118.8 . . ?
C40 C65 C7 121.3(9) . . ?
C40 C65 H65 119.3 . . ?
C7 C65 H65 119.3 . . ?
C42 C64 C46 118.2(10) . . ?
C42 C64 H64 120.9 . . ?
C46 C64 H64 120.9 . . ?
C10 C63 C59 116.1(10) . . ?
C10 C63 C51 118.5(11) . . ?
C59 C63 C51 125.3(11) . . ?
C25 C62 C9 120.8(11) . . ?
C25 C62 H62 119.6 . . ?
C9 C62 H62 119.6 . . ?
C49 C61 C16 116.4(11) . . ?
C49 C61 C53 122.5(11) . . ?
C16 C61 C53 121.0(10) . . ?
C24 C60 C14 122.1(10) . . ?
C24 C60 H60 118.9 . . ?
C14 C60 H60 118.9 . . ?
C27 C59 C63 120.2(10) . . ?
C27 C59 H59 119.9 . . ?
C63 C59 H59 119.9 . . ?
C51 C58 C36 123.3(12) . . ?
C51 C58 H58 118.4 . . ?
C36 C58 H58 118.4 . . ?
N11 C57 C28 117.1(11) . . ?
N11 C57 C48 125.3(12) . . ?
C28 C57 C48 117.5(13) . . ?
C22 C56 C4 119.8(10) . . ?
C22 C56 H56 120.1 . . ?
C4 C56 H56 120.1 . . ?
C66 C55 C4 119.5(11) . . ?
C66 C55 H55 120.3 . . ?
C4 C55 H55 120.3 . . ?
C55 C66 C43 118.5(12) . . ?
C55 C66 H66 120.7 . . ?
C43 C66 H66 120.7 . . ?
C52 C53 C61 118.1(10) . . ?
C52 C53 H53 121.0 . . ?
C61 C53 H53 121.0 . . ?
C53 C52 C30 122.9(11) . . ?
C53 C52 H52 118.6 . . ?
C30 C52 H52 118.6 . . ?
C58 C51 C63 121.4(12) . . ?
C58 C51 H51 119.3 . . ?
C63 C51 H51 119.3 . . ?
C73 C50 C70 123.7(15) . . ?
C73 C50 C28 113.5(15) . . ?
C70 C50 C28 122.8(14) . . ?
C32 C49 C61 120.6(11) . . ?
C32 C49 H49 119.7 . . ?
C61 C49 H49 119.7 . . ?
C69 C48 C67 123.0(16) . . ?
C69 C48 C57 116.3(13) . . ?
C67 C48 C57 120.6(15) . . ?
N12 C47 C68 124.1(14) . . ?
N12 C47 H47 118.0 . . ?
C68 C47 H47 117.9 . . ?
C71 C72 N11 123.5(15) . . ?
C71 C72 H72 118.3 . . ?
N11 C72 H72 118.3 . . ?
C72 C71 C69 118.4(14) . . ?
C72 C71 H71 120.8 . . ?
C69 C71 H71 120.8 . . ?
C50 C70 C67 115.7(14) . . ?
C50 C70 H70 122.1 . . ?
C67 C70 H70 122.1 . . ?
C48 C69 C71 120.0(14) . . ?
C48 C69 H69 120.0 . . ?
C71 C69 H69 120.0 . . ?
C73 C68 C47 114.4(14) . . ?
C73 C68 H68 122.8 . . ?
C47 C68 H68 122.8 . . ?
C50 C73 C68 124.7(14) . . ?
C50 C73 H73 117.6 . . ?
C68 C73 H73 117.7 . . ?
C48 C67 C70 122.7(17) . . ?
C48 C67 H67 118.6 . . ?
C70 C67 H67 118.6 . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        27.76
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         1.978
_refine_diff_density_min         -1.307
_refine_diff_density_rms         0.168
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1504495'
_audit_update_record             
;
2016-11-08 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;
_audit_creation_date             2016-11-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(Br24 Pb8), C36 H24 N6 Ni'
_chemical_formula_sum            'C36 H24 Br6 N6 Ni Pb2'
_chemical_formula_weight         1493.16
_chemical_melting_point          ?
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.4931(19)
_cell_length_b                   17.568(2)
_cell_length_c                   18.275(2)
_cell_angle_alpha                68.759(2)
_cell_angle_beta                 89.049(2)
_cell_angle_gamma                72.207(2)
_cell_volume                     4106.2(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9663
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.10
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.275
_shelx_estimated_absorpt_T_min   0.236
_exptl_absorpt_coefficient_mu    14.507
_exptl_absorpt_correction_T_max  0.274
_exptl_absorpt_correction_T_min  0.235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.415
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48380
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.670
_diffrn_reflns_theta_min         1.484
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11707
_reflns_number_total             18649
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.852
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         18649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0481P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1077
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C1(H1), C68(H68), C20(H20), C25(H25), C31(H31), C65(H65), C32(H32),
 C67(H67), C64(H64), C15(H15), C37(H37), C61(H61), C56(H56), C30(H30), C18(H18),
  C63(H63), C54(H54), C27(H27), C55(H55), C26(H26), C28(H28), C49(H49),
 C14(H14), C8(H8), C66(H66), C19(H19), C50(H50), C44(H44), C2(H2), C43(H43),
 C51(H51), C62(H62), C29(H29), C53(H53), C39(H39), C16(H16), C7(H7), C38(H38),
 C52(H52), C42(H42), C17(H17), C6(H6), C5(H5), C41(H41), C4(H4), C3(H3),
 C40(H40)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.75699(2) 0.32553(2) 0.02252(2) 0.04388(9) Uani 1 1 d . . . . .
Pb2 Pb 0.68986(2) 0.28789(2) -0.17048(2) 0.04242(9) Uani 1 1 d . . . . .
Pb3 Pb 0.64869(3) 0.25599(2) -0.37137(2) 0.04749(10) Uani 1 1 d . . . . .
Pb4 Pb 0.5000 0.5000 -0.5000 0.04503(12) Uani 1 2 d S T P . .
Pb5 Pb 0.5000 0.5000 0.0000 0.04680(13) Uani 1 2 d S T P . .
Ni Ni 0.72350(7) 0.79850(6) -0.22733(6) 0.0335(2) Uani 1 1 d . . . . .
Ni2 Ni 1.14949(7) 0.23197(6) -0.30601(6) 0.0353(2) Uani 1 1 d . . . . .
Br6 Br 0.82848(6) 0.20871(6) -0.26317(5) 0.0497(2) Uani 1 1 d . . . . .
Br7 Br 0.59040(7) 0.42900(6) -0.33290(5) 0.0553(2) Uani 1 1 d . . . . .
Br8 Br 0.54778(7) 0.41247(6) -0.11359(6) 0.0571(3) Uani 1 1 d . . . . .
Br1 Br 0.83175(7) 0.37908(6) -0.14147(6) 0.0576(2) Uani 1 1 d . . . . .
Br10 Br 0.72964(8) 0.10375(6) -0.40601(6) 0.0632(3) Uani 1 1 d . . . . .
Br2 Br 0.59558(8) 0.33343(6) 0.13501(6) 0.0633(3) Uani 1 1 d . . . . .
Br9 Br 0.56706(7) 0.18694(7) -0.20972(6) 0.0636(3) Uani 1 1 d . . . . .
Br3 Br 0.75242(8) 0.15758(6) -0.00282(5) 0.0613(3) Uani 1 1 d . . . . .
Br11 Br 0.44132(8) 0.33735(8) -0.45800(6) 0.0722(3) Uani 1 1 d . . . . .
Br4 Br 0.70720(8) 0.50845(6) 0.01162(7) 0.0698(3) Uani 1 1 d . . . . .
Br5 Br 0.92890(8) 0.24545(8) 0.12669(7) 0.0773(3) Uani 1 1 d . . . . .
Br12 Br 0.69259(8) 0.37810(8) -0.53199(6) 0.0717(3) Uani 1 1 d . . . . .
N10 N 1.0203(5) 0.3337(4) -0.3569(4) 0.0355(15) Uani 1 1 d . . . . .
N5 N 0.6524(5) 0.7886(4) -0.1248(3) 0.0347(15) Uani 1 1 d . . . . .
N8 N 1.1016(5) 0.1412(5) -0.3297(4) 0.0441(17) Uani 1 1 d . . . . .
N6 N 0.7728(4) 0.8785(4) -0.1868(4) 0.0346(15) Uani 1 1 d . . . . .
N4 N 0.6035(5) 0.8989(4) -0.2986(4) 0.0359(15) Uani 1 1 d . . . . .
N9 N 1.1785(5) 0.2770(4) -0.4244(4) 0.0408(16) Uani 1 1 d . . . . .
N12 N 1.1067(5) 0.2010(4) -0.1923(4) 0.0386(16) Uani 1 1 d . . . . .
N11 N 1.2129(4) 0.3029(4) -0.2647(4) 0.0356(15) Uani 1 1 d . . . . .
C35 C 0.6624(6) 0.8445(5) -0.0922(4) 0.0343(18) Uani 1 1 d . . . . .
N1 N 0.8430(5) 0.6894(4) -0.1794(4) 0.0414(16) Uani 1 1 d . . . . .
N7 N 1.2738(5) 0.1227(5) -0.2630(4) 0.0466(18) Uani 1 1 d . . . . .
C36 C 0.7267(5) 0.8929(4) -0.1258(4) 0.0306(17) Uani 1 1 d . . . . .
N3 N 0.6490(5) 0.7296(4) -0.2628(4) 0.0377(15) Uani 1 1 d . . . . .
N2 N 0.8124(5) 0.8158(4) -0.3217(4) 0.0432(17) Uani 1 1 d . . . . .
C71 C 1.1918(5) 0.2987(5) -0.1924(5) 0.0364(19) Uani 1 1 d . . . . .
C24 C 0.5459(6) 0.8716(5) -0.3345(4) 0.0393(19) Uani 1 1 d . . . . .
C11 C 0.9171(6) 0.6866(5) -0.2254(5) 0.044(2) Uani 1 1 d . . . . .
C72 C 1.1324(6) 0.2461(5) -0.1534(4) 0.0371(19) Uani 1 1 d . . . . .
C69 C 1.2266(6) 0.3401(5) -0.1509(5) 0.047(2) Uani 1 1 d . . . . .
C33 C 0.6131(6) 0.8544(5) -0.0279(5) 0.044(2) Uani 1 1 d . . . . .
C13 C 0.6704(6) 0.6443(5) -0.2427(5) 0.046(2) Uani 1 1 d . . . . .
H13 H 0.7239 0.6081 -0.2058 0.055 Uiso 1 1 calc R . . . .
C1 C 0.8517(7) 0.6222(5) -0.1126(5) 0.050(2) Uani 1 1 d . . . . .
H1 H 0.8022 0.6241 -0.0796 0.060 Uiso 1 1 calc R . . . .
C59 C 1.0970(6) 0.3377(5) -0.4725(5) 0.042(2) Uani 1 1 d . . . . .
C68 C 1.0555(6) 0.1505(5) -0.1569(5) 0.045(2) Uani 1 1 d . . . . .
H68 H 1.0383 0.1196 -0.1832 0.054 Uiso 1 1 calc R . . . .
C70 C 1.1064(6) 0.2394(5) -0.0773(5) 0.045(2) Uani 1 1 d . . . . .
C58 C 0.9294(7) 0.4294(6) -0.4847(5) 0.053(2) Uani 1 1 d . . . . .
C34 C 0.7416(6) 0.9502(5) -0.0936(5) 0.042(2) Uani 1 1 d . . . . .
C20 C 0.5821(6) 0.9823(6) -0.3173(5) 0.046(2) Uani 1 1 d . . . . .
H20 H 0.6206 1.0017 -0.2928 0.056 Uiso 1 1 calc R . . . .
C25 C 0.5937(6) 0.7420(5) -0.0935(5) 0.042(2) Uani 1 1 d . . . . .
H25 H 0.5858 0.7041 -0.1157 0.050 Uiso 1 1 calc R . . . .
C21 C 0.5130(7) 0.7486(6) -0.3485(5) 0.051(2) Uani 1 1 d . . . . .
C31 C 0.8520(7) 0.9812(5) -0.1881(5) 0.052(2) Uani 1 1 d . . . . .
H31 H 0.8952 1.0106 -0.2107 0.062 Uiso 1 1 calc R . . . .
C65 C 1.1384(7) 0.2866(6) -0.0397(5) 0.056(3) Uani 1 1 d . . . . .
H65 H 1.1183 0.2856 0.0091 0.067 Uiso 1 1 calc R . . . .
C32 C 0.8345(6) 0.9211(5) -0.2169(5) 0.045(2) Uani 1 1 d . . . . .
H32 H 0.8675 0.9114 -0.2584 0.054 Uiso 1 1 calc R . . . .
C60 C 1.0139(6) 0.3673(5) -0.4363(5) 0.042(2) Uani 1 1 d . . . . .
C47 C 1.2575(6) 0.0511(5) -0.2614(5) 0.047(2) Uani 1 1 d . . . . .
C67 C 1.0259(7) 0.1407(6) -0.0828(5) 0.060(3) Uani 1 1 d . . . . .
H67 H 0.9896 0.1042 -0.0603 0.072 Uiso 1 1 calc R . . . .
C64 C 1.1976(7) 0.3327(6) -0.0740(6) 0.059(3) Uani 1 1 d . . . . .
H64 H 1.2201 0.3604 -0.0469 0.071 Uiso 1 1 calc R . . . .
C23 C 0.5704(6) 0.7807(5) -0.3146(4) 0.0402(19) Uani 1 1 d . . . . .
C15 C 0.5392(7) 0.6581(6) -0.3258(5) 0.056(2) Uani 1 1 d . . . . .
H15 H 0.5028 0.6341 -0.3469 0.067 Uiso 1 1 calc R . . . .
C37 C 1.3579(7) 0.1137(6) -0.2265(5) 0.057(2) Uani 1 1 d . . . . .
H37 H 1.3689 0.1633 -0.2268 0.069 Uiso 1 1 calc R . . . .
C61 C 1.2709(6) 0.3467(5) -0.2988(5) 0.050(2) Uani 1 1 d . . . . .
H61 H 1.2848 0.3507 -0.3496 0.060 Uiso 1 1 calc R . . . .
C56 C 0.9440(6) 0.3625(5) -0.3223(5) 0.046(2) Uani 1 1 d . . . . .
H56 H 0.9483 0.3414 -0.2675 0.055 Uiso 1 1 calc R . . . .
C22 C 0.4658(6) 0.9281(6) -0.3904(5) 0.051(2) Uani 1 1 d . . . . .
C30 C 0.8052(6) 0.9946(5) -0.1279(5) 0.047(2) Uani 1 1 d . . . . .
H30 H 0.8154 1.0342 -0.1090 0.057 Uiso 1 1 calc R . . . .
C18 C 0.4467(7) 1.0164(6) -0.4096(5) 0.060(3) Uani 1 1 d . . . . .
H18 H 0.3954 1.0564 -0.4472 0.072 Uiso 1 1 calc R . . . .
C63 C 1.2896(7) 0.3849(6) -0.1877(6) 0.061(3) Uani 1 1 d . . . . .
H63 H 1.3153 0.4123 -0.1622 0.073 Uiso 1 1 calc R . . . .
C12 C 0.9010(6) 0.7561(5) -0.3011(5) 0.042(2) Uani 1 1 d . . . . .
C54 C 0.8498(7) 0.4558(6) -0.4439(7) 0.065(3) Uani 1 1 d . . . . .
H54 H 0.7916 0.4960 -0.4722 0.078 Uiso 1 1 calc R . . . .
C27 C 0.5536(7) 0.8047(6) 0.0032(5) 0.055(2) Uani 1 1 d . . . . .
H27 H 0.5200 0.8093 0.0460 0.065 Uiso 1 1 calc R . . . .
C55 C 0.8571(6) 0.4236(6) -0.3652(7) 0.057(3) Uani 1 1 d . . . . .
H55 H 0.8045 0.4419 -0.3389 0.069 Uiso 1 1 calc R . . . .
C26 C 0.5450(6) 0.7481(6) -0.0302(5) 0.052(2) Uani 1 1 d . . . . .
H26 H 0.5058 0.7138 -0.0095 0.063 Uiso 1 1 calc R . . . .
C48 C 1.1681(7) 0.0593(5) -0.2982(5) 0.051(2) Uani 1 1 d . . . . .
C28 C 0.6279(7) 0.9153(6) 0.0029(5) 0.055(2) Uani 1 1 d . . . . .
H28 H 0.5945 0.9237 0.0447 0.066 Uiso 1 1 calc R . . . .
C9 C 1.0054(7) 0.6170(7) -0.2043(7) 0.070(3) Uani 1 1 d . . . . .
C45 C 1.3280(8) -0.0326(6) -0.2243(6) 0.065(3) Uani 1 1 d . . . . .
C49 C 1.2558(7) 0.2507(6) -0.4566(6) 0.054(2) Uani 1 1 d . . . . .
H49 H 1.3102 0.2101 -0.4229 0.065 Uiso 1 1 calc R . . . .
C14 C 0.6186(7) 0.6071(6) -0.2728(5) 0.055(2) Uani 1 1 d . . . . .
H14 H 0.6375 0.5475 -0.2572 0.066 Uiso 1 1 calc R . . . .
C8 C 0.7966(8) 0.8806(6) -0.3910(5) 0.056(3) Uani 1 1 d . . . . .
H8 H 0.7356 0.9225 -0.4059 0.067 Uiso 1 1 calc R . . . .
C66 C 1.0510(7) 0.1859(6) -0.0422(5) 0.057(3) Uani 1 1 d . . . . .
H66 H 1.0312 0.1807 0.0075 0.068 Uiso 1 1 calc R . . . .
C19 C 0.5042(7) 1.0434(6) -0.3725(6) 0.061(3) Uani 1 1 d . . . . .
H19 H 0.4915 1.1019 -0.3838 0.073 Uiso 1 1 calc R . . . .
C50 C 1.2645(9) 0.2775(8) -0.5364(6) 0.071(3) Uani 1 1 d . . . . .
H50 H 1.3221 0.2559 -0.5559 0.086 Uiso 1 1 calc R . . . .
C57 C 1.0966(9) 0.3699(7) -0.5548(6) 0.067(3) Uani 1 1 d . . . . .
C44 C 1.0168(7) 0.1527(7) -0.3659(5) 0.056(2) Uani 1 1 d . . . . .
H44 H 0.9716 0.2077 -0.3881 0.067 Uiso 1 1 calc R . . . .
C2 C 0.9341(9) 0.5487(6) -0.0915(7) 0.071(3) Uani 1 1 d . . . . .
H2 H 0.9360 0.5006 -0.0470 0.085 Uiso 1 1 calc R . . . .
C43 C 0.9946(9) 0.0789(9) -0.3708(6) 0.078(4) Uani 1 1 d . . . . .
H43 H 0.9356 0.0865 -0.3965 0.093 Uiso 1 1 calc R . . . .
C51 C 1.1848(10) 0.3370(8) -0.5849(6) 0.078(4) Uani 1 1 d . . . . .
H51 H 1.1878 0.3567 -0.6392 0.094 Uiso 1 1 calc R . . . .
C62 C 1.3137(7) 0.3886(6) -0.2619(6) 0.063(3) Uani 1 1 d . . . . .
H62 H 1.3565 0.4174 -0.2870 0.075 Uiso 1 1 calc R . . . .
C29 C 0.6889(7) 0.9599(6) -0.0277(5) 0.057(3) Uani 1 1 d . . . . .
H29 H 0.6976 0.9980 -0.0061 0.069 Uiso 1 1 calc R . . . .
C53 C 0.9305(9) 0.4604(7) -0.5675(6) 0.075(3) Uani 1 1 d . . . . .
H53 H 0.8749 0.5018 -0.5990 0.090 Uiso 1 1 calc R . . . .
C39 C 1.4137(8) -0.0358(7) -0.1869(6) 0.072(3) Uani 1 1 d . . . . .
H39 H 1.4607 -0.0889 -0.1605 0.086 Uiso 1 1 calc R . . . .
C46 C 1.1494(8) -0.0128(7) -0.3003(6) 0.063(3) Uani 1 1 d . . . . .
C10 C 0.9769(8) 0.7601(8) -0.3509(7) 0.069(3) Uani 1 1 d . . . . .
C16 C 0.4302(7) 0.8097(7) -0.4059(6) 0.070(3) Uani 1 1 d . . . . .
H16 H 0.3927 0.7896 -0.4307 0.084 Uiso 1 1 calc R . . . .
C7 C 0.8684(10) 0.8879(7) -0.4421(6) 0.075(3) Uani 1 1 d . . . . .
H7 H 0.8543 0.9338 -0.4906 0.090 Uiso 1 1 calc R . . . .
C38 C 1.4291(8) 0.0359(8) -0.1885(6) 0.073(3) Uani 1 1 d . . . . .
H38 H 1.4867 0.0333 -0.1644 0.088 Uiso 1 1 calc R . . . .
C52 C 1.0069(10) 0.4332(8) -0.6014(6) 0.078(4) Uani 1 1 d . . . . .
H52 H 1.0038 0.4546 -0.6562 0.094 Uiso 1 1 calc R . . . .
C42 C 1.0623(10) -0.0025(7) -0.3369(7) 0.079(4) Uani 1 1 d . . . . .
H42 H 1.0487 -0.0502 -0.3389 0.094 Uiso 1 1 calc R . . . .
C17 C 0.4080(8) 0.8954(7) -0.4233(6) 0.072(3) Uani 1 1 d . . . . .
H17 H 0.3530 0.9333 -0.4579 0.086 Uiso 1 1 calc R . . . .
C6 C 0.9559(10) 0.8304(8) -0.4226(7) 0.082(4) Uani 1 1 d . . . . .
H6 H 1.0039 0.8367 -0.4566 0.098 Uiso 1 1 calc R . . . .
C5 C 1.0683(9) 0.6883(10) -0.3207(8) 0.092(4) Uani 1 1 d . . . . .
H5 H 1.1199 0.6893 -0.3515 0.110 Uiso 1 1 calc R . . . .
C41 C 1.2226(11) -0.0955(7) -0.2632(8) 0.093(4) Uani 1 1 d . . . . .
H41 H 1.2109 -0.1447 -0.2632 0.111 Uiso 1 1 calc R . . . .
C4 C 1.0824(9) 0.6235(9) -0.2541(8) 0.092(4) Uani 1 1 d . . . . .
H4 H 1.1430 0.5809 -0.2385 0.111 Uiso 1 1 calc R . . . .
C3 C 1.0109(9) 0.5460(7) -0.1340(7) 0.083(4) Uani 1 1 d . . . . .
H3 H 1.0668 0.4981 -0.1173 0.099 Uiso 1 1 calc R . . . .
C40 C 1.3054(11) -0.1027(8) -0.2293(9) 0.100(4) Uani 1 1 d . . . . .
H40 H 1.3515 -0.1573 -0.2074 0.120 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Br1 3.0844(10) . ?
Pb1 Br2 3.0930(11) . ?
Pb1 Br3 3.1679(10) . ?
Pb1 Br4 3.0019(11) . ?
Pb1 Br5 2.8081(11) . ?
Pb2 Br6 2.9541(9) . ?
Pb2 Br7 3.1080(9) . ?
Pb2 Br8 2.9891(10) . ?
Pb2 Br1 3.1209(11) . ?
Pb2 Br9 3.1178(11) . ?
Pb2 Br3 3.0317(10) . ?
Pb3 Br6 3.0079(10) . ?
Pb3 Br7 3.2258(10) . ?
Pb3 Br10 2.8662(11) . ?
Pb3 Br9 3.1246(11) . ?
Pb3 Br11 3.0782(12) . ?
Pb3 Br12 3.1356(11) . ?
Pb4 Br7 2.9953(9) 2_664 ?
Pb4 Br7 2.9953(9) . ?
Pb4 Br11 3.0580(11) . ?
Pb4 Br11 3.0580(11) 2_664 ?
Pb4 Br12 3.1493(12) . ?
Pb4 Br12 3.1493(12) 2_664 ?
Pb5 Br8 2.9609(9) 2_665 ?
Pb5 Br8 2.9609(9) . ?
Pb5 Br2 2.9958(10) 2_665 ?
Pb5 Br2 2.9957(10) . ?
Pb5 Br4 3.0662(12) . ?
Pb5 Br4 3.0663(12) 2_665 ?
Ni N5 2.100(6) . ?
Ni N6 2.102(6) . ?
Ni N4 2.090(6) . ?
Ni N1 2.060(7) . ?
Ni N3 2.107(6) . ?
Ni N2 2.124(7) . ?
Ni2 N10 2.091(6) . ?
Ni2 N8 2.097(6) . ?
Ni2 N9 2.101(6) . ?
Ni2 N12 2.084(6) . ?
Ni2 N11 2.091(6) . ?
Ni2 N7 2.095(7) . ?
N10 C60 1.348(9) . ?
N10 C56 1.320(10) . ?
N5 C35 1.362(9) . ?
N5 C25 1.338(9) . ?
N8 C48 1.378(11) . ?
N8 C44 1.331(11) . ?
N6 C36 1.353(9) . ?
N6 C32 1.326(9) . ?
N4 C24 1.358(9) . ?
N4 C20 1.313(10) . ?
N9 C59 1.376(10) . ?
N9 C49 1.294(10) . ?
N12 C72 1.367(10) . ?
N12 C68 1.314(10) . ?
N11 C71 1.332(10) . ?
N11 C61 1.311(10) . ?
C35 C36 1.434(10) . ?
C35 C33 1.403(11) . ?
N1 C11 1.352(10) . ?
N1 C1 1.331(10) . ?
N7 C47 1.340(10) . ?
N7 C37 1.337(11) . ?
C36 C34 1.404(10) . ?
N3 C13 1.341(9) . ?
N3 C23 1.340(10) . ?
N2 C12 1.341(10) . ?
N2 C8 1.326(10) . ?
C71 C72 1.446(11) . ?
C71 C69 1.412(11) . ?
C24 C23 1.431(11) . ?
C24 C22 1.406(11) . ?
C11 C12 1.439(11) . ?
C11 C9 1.414(12) . ?
C72 C70 1.409(11) . ?
C69 C64 1.433(13) . ?
C69 C63 1.393(13) . ?
C33 C27 1.384(12) . ?
C33 C28 1.444(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.367(11) . ?
C1 H1 0.9300 . ?
C1 C2 1.398(13) . ?
C59 C60 1.412(11) . ?
C59 C57 1.402(12) . ?
C68 H68 0.9300 . ?
C68 C67 1.379(12) . ?
C70 C65 1.425(12) . ?
C70 C66 1.394(12) . ?
C58 C60 1.411(11) . ?
C58 C54 1.413(14) . ?
C58 C53 1.412(14) . ?
C34 C30 1.385(11) . ?
C34 C29 1.449(12) . ?
C20 H20 0.9300 . ?
C20 C19 1.398(12) . ?
C25 H25 0.9300 . ?
C25 C26 1.366(11) . ?
C21 C23 1.397(11) . ?
C21 C15 1.414(12) . ?
C21 C16 1.460(13) . ?
C31 H31 0.9300 . ?
C31 C32 1.424(11) . ?
C31 C30 1.337(12) . ?
C65 H65 0.9300 . ?
C65 C64 1.350(13) . ?
C32 H32 0.9300 . ?
C47 C48 1.413(12) . ?
C47 C45 1.431(12) . ?
C67 H67 0.9300 . ?
C67 C66 1.388(13) . ?
C64 H64 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.358(12) . ?
C37 H37 0.9300 . ?
C37 C38 1.375(13) . ?
C61 H61 0.9300 . ?
C61 C62 1.426(12) . ?
C56 H56 0.9300 . ?
C56 C55 1.396(12) . ?
C22 C18 1.397(12) . ?
C22 C17 1.399(12) . ?
C30 H30 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.368(13) . ?
C63 H63 0.9300 . ?
C63 C62 1.378(13) . ?
C12 C10 1.419(12) . ?
C54 H54 0.9300 . ?
C54 C55 1.333(13) . ?
C27 H27 0.9300 . ?
C27 C26 1.377(12) . ?
C55 H55 0.9300 . ?
C26 H26 0.9300 . ?
C48 C46 1.388(12) . ?
C28 H28 0.9300 . ?
C28 C29 1.341(12) . ?
C9 C4 1.433(16) . ?
C9 C3 1.412(15) . ?
C45 C39 1.403(14) . ?
C45 C40 1.401(15) . ?
C49 H49 0.9300 . ?
C49 C50 1.376(13) . ?
C14 H14 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.390(14) . ?
C66 H66 0.9300 . ?
C19 H19 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.356(15) . ?
C57 C51 1.423(15) . ?
C57 C52 1.456(15) . ?
C44 H44 0.9300 . ?
C44 C43 1.462(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.345(15) . ?
C43 H43 0.9300 . ?
C43 C42 1.383(15) . ?
C51 H51 0.9300 . ?
C62 H62 0.9300 . ?
C29 H29 0.9300 . ?
C53 H53 0.9300 . ?
C53 C52 1.306(15) . ?
C39 H39 0.9300 . ?
C39 C38 1.336(14) . ?
C46 C42 1.369(15) . ?
C46 C41 1.436(16) . ?
C10 C6 1.395(15) . ?
C10 C5 1.466(16) . ?
C16 H16 0.9300 . ?
C16 C17 1.354(13) . ?
C7 H7 0.9300 . ?
C7 C6 1.314(15) . ?
C38 H38 0.9300 . ?
C52 H52 0.9300 . ?
C42 H42 0.9300 . ?
C17 H17 0.9300 . ?
C6 H6 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.297(16) . ?
C41 H41 0.9300 . ?
C41 C40 1.309(17) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C40 H40 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Pb1 Br2 152.85(3) . . ?
Br1 Pb1 Br3 86.56(3) . . ?
Br2 Pb1 Br3 97.66(3) . . ?
Br4 Pb1 Br1 88.95(3) . . ?
Br4 Pb1 Br2 79.05(3) . . ?
Br4 Pb1 Br3 162.65(3) . . ?
Br5 Pb1 Br1 103.30(3) . . ?
Br5 Pb1 Br2 102.91(3) . . ?
Br5 Pb1 Br3 96.03(3) . . ?
Br5 Pb1 Br4 101.32(4) . . ?
Br6 Pb2 Br7 85.41(3) . . ?
Br6 Pb2 Br8 164.24(3) . . ?
Br6 Pb2 Br1 91.09(3) . . ?
Br6 Pb2 Br9 82.20(3) . . ?
Br6 Pb2 Br3 103.15(3) . . ?
Br7 Pb2 Br1 96.36(3) . . ?
Br7 Pb2 Br9 83.49(3) . . ?
Br8 Pb2 Br7 81.08(3) . . ?
Br8 Pb2 Br1 82.42(3) . . ?
Br8 Pb2 Br9 104.15(3) . . ?
Br8 Pb2 Br3 91.06(3) . . ?
Br9 Pb2 Br1 173.29(3) . . ?
Br3 Pb2 Br7 170.20(3) . . ?
Br3 Pb2 Br1 88.32(3) . . ?
Br3 Pb2 Br9 92.86(3) . . ?
Br6 Pb3 Br7 82.49(2) . . ?
Br6 Pb3 Br9 81.24(3) . . ?
Br6 Pb3 Br11 164.33(3) . . ?
Br6 Pb3 Br12 102.66(3) . . ?
Br10 Pb3 Br6 90.76(3) . . ?
Br10 Pb3 Br7 171.38(3) . . ?
Br10 Pb3 Br9 102.87(3) . . ?
Br10 Pb3 Br11 104.25(3) . . ?
Br10 Pb3 Br12 93.80(3) . . ?
Br9 Pb3 Br7 81.48(3) . . ?
Br9 Pb3 Br12 162.87(3) . . ?
Br11 Pb3 Br7 82.96(3) . . ?
Br11 Pb3 Br9 90.88(3) . . ?
Br11 Pb3 Br12 81.13(3) . . ?
Br12 Pb3 Br7 82.51(3) . . ?
Br7 Pb4 Br7 180.000(17) 2_664 . ?
Br7 Pb4 Br11 92.75(3) . 2_664 ?
Br7 Pb4 Br11 87.25(3) . . ?
Br7 Pb4 Br11 87.25(3) 2_664 2_664 ?
Br7 Pb4 Br11 92.75(3) 2_664 . ?
Br7 Pb4 Br12 93.92(3) 2_664 . ?
Br7 Pb4 Br12 93.92(3) . 2_664 ?
Br7 Pb4 Br12 86.08(3) 2_664 2_664 ?
Br7 Pb4 Br12 86.08(3) . . ?
Br11 Pb4 Br11 180.0 2_664 . ?
Br11 Pb4 Br12 81.22(3) . . ?
Br11 Pb4 Br12 81.22(3) 2_664 2_664 ?
Br11 Pb4 Br12 98.78(3) 2_664 . ?
Br11 Pb4 Br12 98.78(3) . 2_664 ?
Br12 Pb4 Br12 180.0 . 2_664 ?
Br8 Pb5 Br8 180.0 2_665 . ?
Br8 Pb5 Br2 89.19(3) . 2_665 ?
Br8 Pb5 Br2 90.81(3) . . ?
Br8 Pb5 Br2 89.19(3) 2_665 . ?
Br8 Pb5 Br2 90.81(3) 2_665 2_665 ?
Br8 Pb5 Br4 88.10(3) 2_665 . ?
Br8 Pb5 Br4 88.10(3) . 2_665 ?
Br8 Pb5 Br4 91.90(3) . . ?
Br8 Pb5 Br4 91.90(3) 2_665 2_665 ?
Br2 Pb5 Br2 180.0 . 2_665 ?
Br2 Pb5 Br4 100.43(3) . 2_665 ?
Br2 Pb5 Br4 79.57(3) . . ?
Br2 Pb5 Br4 100.43(3) 2_665 . ?
Br2 Pb5 Br4 79.57(3) 2_665 2_665 ?
Br4 Pb5 Br4 180.0 . 2_665 ?
N5 Ni N6 79.0(2) . . ?
N5 Ni N3 93.3(2) . . ?
N5 Ni N2 169.8(3) . . ?
N6 Ni N3 169.5(2) . . ?
N6 Ni N2 91.4(2) . . ?
N4 Ni N5 92.2(2) . . ?
N4 Ni N6 94.2(2) . . ?
N4 Ni N3 78.9(2) . . ?
N4 Ni N2 91.9(3) . . ?
N1 Ni N5 98.2(3) . . ?
N1 Ni N6 96.9(2) . . ?
N1 Ni N4 166.1(3) . . ?
N1 Ni N3 91.3(3) . . ?
N1 Ni N2 79.4(3) . . ?
N3 Ni N2 96.6(2) . . ?
N10 Ni2 N8 94.4(3) . . ?
N10 Ni2 N9 79.4(3) . . ?
N10 Ni2 N7 173.2(3) . . ?
N8 Ni2 N9 88.0(2) . . ?
N12 Ni2 N10 93.9(2) . . ?
N12 Ni2 N8 94.2(3) . . ?
N12 Ni2 N9 173.1(3) . . ?
N12 Ni2 N11 80.2(3) . . ?
N12 Ni2 N7 89.0(3) . . ?
N11 Ni2 N10 94.9(2) . . ?
N11 Ni2 N8 169.4(3) . . ?
N11 Ni2 N9 98.7(3) . . ?
N11 Ni2 N7 91.7(3) . . ?
N7 Ni2 N8 79.2(3) . . ?
N7 Ni2 N9 97.9(3) . . ?
Pb2 Br6 Pb3 84.00(3) . . ?
Pb2 Br7 Pb3 78.06(2) . . ?
Pb4 Br7 Pb2 156.80(3) . . ?
Pb4 Br7 Pb3 79.23(2) . . ?
Pb5 Br8 Pb2 149.95(4) . . ?
Pb1 Br1 Pb2 80.33(3) . . ?
Pb5 Br2 Pb1 80.86(2) . . ?
Pb2 Br9 Pb3 79.45(2) . . ?
Pb2 Br3 Pb1 80.39(2) . . ?
Pb4 Br11 Pb3 80.65(3) . . ?
Pb1 Br4 Pb5 81.20(2) . . ?
Pb3 Br12 Pb4 78.36(3) . . ?
C60 N10 Ni2 112.9(5) . . ?
C56 N10 Ni2 128.8(5) . . ?
C56 N10 C60 118.0(7) . . ?
C35 N5 Ni 112.7(5) . . ?
C25 N5 Ni 128.9(5) . . ?
C25 N5 C35 118.1(7) . . ?
C48 N8 Ni2 112.2(6) . . ?
C44 N8 Ni2 128.6(6) . . ?
C44 N8 C48 119.1(8) . . ?
C36 N6 Ni 113.1(5) . . ?
C32 N6 Ni 129.1(6) . . ?
C32 N6 C36 117.5(7) . . ?
C24 N4 Ni 113.0(5) . . ?
C20 N4 Ni 129.1(6) . . ?
C20 N4 C24 117.7(7) . . ?
C59 N9 Ni2 111.3(5) . . ?
C49 N9 Ni2 129.8(6) . . ?
C49 N9 C59 118.6(7) . . ?
C72 N12 Ni2 111.9(5) . . ?
C68 N12 Ni2 129.8(6) . . ?
C68 N12 C72 118.2(7) . . ?
C71 N11 Ni2 112.8(5) . . ?
C61 N11 Ni2 129.1(6) . . ?
C61 N11 C71 118.0(7) . . ?
N5 C35 C36 117.3(7) . . ?
N5 C35 C33 122.1(7) . . ?
C33 C35 C36 120.6(7) . . ?
C11 N1 Ni 113.8(5) . . ?
C1 N1 Ni 127.4(6) . . ?
C1 N1 C11 118.7(8) . . ?
C47 N7 Ni2 112.6(6) . . ?
C37 N7 Ni2 128.6(6) . . ?
C37 N7 C47 117.8(8) . . ?
N6 C36 C35 117.0(6) . . ?
N6 C36 C34 123.1(7) . . ?
C34 C36 C35 119.9(7) . . ?
C13 N3 Ni 129.6(6) . . ?
C23 N3 Ni 113.3(5) . . ?
C23 N3 C13 117.0(7) . . ?
C12 N2 Ni 111.8(5) . . ?
C8 N2 Ni 129.6(6) . . ?
C8 N2 C12 118.0(8) . . ?
N11 C71 C72 117.6(7) . . ?
N11 C71 C69 123.9(8) . . ?
C69 C71 C72 118.4(8) . . ?
N4 C24 C23 117.4(7) . . ?
N4 C24 C22 123.3(8) . . ?
C22 C24 C23 119.3(8) . . ?
N1 C11 C12 117.1(7) . . ?
N1 C11 C9 123.1(9) . . ?
C9 C11 C12 119.7(9) . . ?
N12 C72 C71 117.1(7) . . ?
N12 C72 C70 122.1(8) . . ?
C70 C72 C71 120.7(7) . . ?
C71 C69 C64 119.2(9) . . ?
C63 C69 C71 117.0(8) . . ?
C63 C69 C64 123.8(9) . . ?
C35 C33 C28 118.4(8) . . ?
C27 C33 C35 118.1(8) . . ?
C27 C33 C28 123.5(8) . . ?
N3 C13 H13 117.9 . . ?
N3 C13 C14 124.2(8) . . ?
C14 C13 H13 117.9 . . ?
N1 C1 H1 119.6 . . ?
N1 C1 C2 120.8(10) . . ?
C2 C1 H1 119.6 . . ?
N9 C59 C60 117.9(7) . . ?
N9 C59 C57 121.0(9) . . ?
C57 C59 C60 121.1(9) . . ?
N12 C68 H68 118.1 . . ?
N12 C68 C67 123.7(9) . . ?
C67 C68 H68 118.1 . . ?
C72 C70 C65 118.8(8) . . ?
C66 C70 C72 117.9(8) . . ?
C66 C70 C65 123.4(8) . . ?
C60 C58 C54 115.3(8) . . ?
C60 C58 C53 119.1(10) . . ?
C53 C58 C54 125.6(10) . . ?
C36 C34 C29 118.3(8) . . ?
C30 C34 C36 117.4(8) . . ?
C30 C34 C29 124.3(8) . . ?
N4 C20 H20 118.4 . . ?
N4 C20 C19 123.1(8) . . ?
C19 C20 H20 118.4 . . ?
N5 C25 H25 118.8 . . ?
N5 C25 C26 122.5(8) . . ?
C26 C25 H25 118.8 . . ?
C23 C21 C15 117.9(8) . . ?
C23 C21 C16 118.6(9) . . ?
C15 C21 C16 123.4(9) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C30 C31 C32 118.9(8) . . ?
C70 C65 H65 119.5 . . ?
C64 C65 C70 120.9(9) . . ?
C64 C65 H65 119.5 . . ?
N6 C32 C31 122.4(8) . . ?
N6 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
N10 C60 C59 117.5(7) . . ?
N10 C60 C58 123.7(8) . . ?
C58 C60 C59 118.8(8) . . ?
N7 C47 C48 118.5(8) . . ?
N7 C47 C45 122.0(9) . . ?
C48 C47 C45 119.6(9) . . ?
C68 C67 H67 120.4 . . ?
C68 C67 C66 119.2(9) . . ?
C66 C67 H67 120.4 . . ?
C69 C64 H64 119.1 . . ?
C65 C64 C69 121.8(9) . . ?
C65 C64 H64 119.1 . . ?
N3 C23 C24 117.1(7) . . ?
N3 C23 C21 122.8(8) . . ?
C21 C23 C24 120.1(8) . . ?
C21 C15 H15 120.7 . . ?
C14 C15 C21 118.6(8) . . ?
C14 C15 H15 120.7 . . ?
N7 C37 H37 117.9 . . ?
N7 C37 C38 124.2(10) . . ?
C38 C37 H37 117.9 . . ?
N11 C61 H61 118.3 . . ?
N11 C61 C62 123.4(9) . . ?
C62 C61 H61 118.3 . . ?
N10 C56 H56 118.8 . . ?
N10 C56 C55 122.4(9) . . ?
C55 C56 H56 118.8 . . ?
C18 C22 C24 117.2(8) . . ?
C18 C22 C17 122.6(9) . . ?
C17 C22 C24 120.2(9) . . ?
C34 C30 H30 119.7 . . ?
C31 C30 C34 120.7(8) . . ?
C31 C30 H30 119.7 . . ?
C22 C18 H18 120.4 . . ?
C19 C18 C22 119.2(8) . . ?
C19 C18 H18 120.4 . . ?
C69 C63 H63 120.1 . . ?
C62 C63 C69 119.9(9) . . ?
C62 C63 H63 120.1 . . ?
N2 C12 C11 117.4(7) . . ?
N2 C12 C10 122.2(9) . . ?
C10 C12 C11 120.4(9) . . ?
C58 C54 H54 119.6 . . ?
C55 C54 C58 120.8(9) . . ?
C55 C54 H54 119.6 . . ?
C33 C27 H27 120.5 . . ?
C26 C27 C33 119.0(8) . . ?
C26 C27 H27 120.5 . . ?
C56 C55 H55 120.1 . . ?
C54 C55 C56 119.8(9) . . ?
C54 C55 H55 120.1 . . ?
C25 C26 C27 120.3(8) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
N8 C48 C47 116.6(8) . . ?
N8 C48 C46 122.9(9) . . ?
C46 C48 C47 120.5(9) . . ?
C33 C28 H28 119.4 . . ?
C29 C28 C33 121.2(8) . . ?
C29 C28 H28 119.4 . . ?
C11 C9 C4 118.6(11) . . ?
C3 C9 C11 116.4(10) . . ?
C3 C9 C4 124.9(11) . . ?
C39 C45 C47 116.2(9) . . ?
C40 C45 C47 117.2(11) . . ?
C40 C45 C39 126.6(11) . . ?
N9 C49 H49 117.1 . . ?
N9 C49 C50 125.8(10) . . ?
C50 C49 H49 117.1 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(8) . . ?
C15 C14 H14 120.3 . . ?
N2 C8 H8 118.9 . . ?
N2 C8 C7 122.2(10) . . ?
C7 C8 H8 118.9 . . ?
C70 C66 H66 120.5 . . ?
C67 C66 C70 119.0(8) . . ?
C67 C66 H66 120.5 . . ?
C20 C19 H19 120.2 . . ?
C18 C19 C20 119.5(9) . . ?
C18 C19 H19 120.2 . . ?
C49 C50 H50 121.7 . . ?
C51 C50 C49 116.6(10) . . ?
C51 C50 H50 121.7 . . ?
C59 C57 C51 116.4(10) . . ?
C59 C57 C52 117.4(11) . . ?
C51 C57 C52 126.2(10) . . ?
N8 C44 H44 120.0 . . ?
N8 C44 C43 120.0(10) . . ?
C43 C44 H44 120.0 . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.5(10) . . ?
C3 C2 H2 119.2 . . ?
C44 C43 H43 120.4 . . ?
C42 C43 C44 119.1(10) . . ?
C42 C43 H43 120.4 . . ?
C50 C51 C57 121.6(10) . . ?
C50 C51 H51 119.2 . . ?
C57 C51 H51 119.2 . . ?
C61 C62 H62 121.1 . . ?
C63 C62 C61 117.7(9) . . ?
C63 C62 H62 121.1 . . ?
C34 C29 H29 119.2 . . ?
C28 C29 C34 121.7(8) . . ?
C28 C29 H29 119.2 . . ?
C58 C53 H53 118.8 . . ?
C52 C53 C58 122.4(10) . . ?
C52 C53 H53 118.8 . . ?
C45 C39 H39 119.3 . . ?
C38 C39 C45 121.4(10) . . ?
C38 C39 H39 119.3 . . ?
C48 C46 C41 118.2(11) . . ?
C42 C46 C48 119.0(10) . . ?
C42 C46 C41 122.8(10) . . ?
C12 C10 C5 115.4(10) . . ?
C6 C10 C12 116.8(10) . . ?
C6 C10 C5 127.8(11) . . ?
C21 C16 H16 119.9 . . ?
C17 C16 C21 120.2(9) . . ?
C17 C16 H16 119.9 . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 120.6(10) . . ?
C6 C7 H7 119.7 . . ?
C37 C38 H38 120.8 . . ?
C39 C38 C37 118.4(11) . . ?
C39 C38 H38 120.8 . . ?
C57 C52 H52 119.4 . . ?
C53 C52 C57 121.1(10) . . ?
C53 C52 H52 119.4 . . ?
C43 C42 H42 120.0 . . ?
C46 C42 C43 119.9(10) . . ?
C46 C42 H42 120.0 . . ?
C22 C17 H17 119.3 . . ?
C16 C17 C22 121.4(9) . . ?
C16 C17 H17 119.3 . . ?
C10 C6 H6 120.0 . . ?
C7 C6 C10 120.1(11) . . ?
C7 C6 H6 120.0 . . ?
C10 C5 H5 117.6 . . ?
C4 C5 C10 124.8(11) . . ?
C4 C5 H5 117.6 . . ?
C46 C41 H41 119.4 . . ?
C40 C41 C46 121.1(11) . . ?
C40 C41 H41 119.4 . . ?
C9 C4 H4 119.7 . . ?
C5 C4 C9 120.6(11) . . ?
C5 C4 H4 119.7 . . ?
C9 C3 H3 120.4 . . ?
C2 C3 C9 119.1(10) . . ?
C2 C3 H3 120.4 . . ?
C45 C40 H40 118.3 . . ?
C41 C40 C45 123.4(12) . . ?
C41 C40 H40 118.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni N5 C35 C36 -6.7(8) . . . . ?
Ni N5 C35 C33 173.8(6) . . . . ?
Ni N5 C25 C26 -173.7(6) . . . . ?
Ni N6 C36 C35 7.6(8) . . . . ?
Ni N6 C36 C34 -174.3(6) . . . . ?
Ni N6 C32 C31 172.2(6) . . . . ?
Ni N4 C24 C23 4.4(9) . . . . ?
Ni N4 C24 C22 -174.4(6) . . . . ?
Ni N4 C20 C19 173.2(7) . . . . ?
Ni N1 C11 C12 -3.0(9) . . . . ?
Ni N1 C11 C9 -179.1(7) . . . . ?
Ni N1 C1 C2 173.6(6) . . . . ?
Ni N3 C13 C14 -176.7(7) . . . . ?
Ni N3 C23 C24 -3.3(9) . . . . ?
Ni N3 C23 C21 177.1(6) . . . . ?
Ni N2 C12 C11 7.3(9) . . . . ?
Ni N2 C12 C10 -172.5(7) . . . . ?
Ni N2 C8 C7 170.8(7) . . . . ?
Ni2 N10 C60 C59 -7.4(9) . . . . ?
Ni2 N10 C60 C58 172.2(6) . . . . ?
Ni2 N10 C56 C55 -171.0(6) . . . . ?
Ni2 N8 C48 C47 -4.4(9) . . . . ?
Ni2 N8 C48 C46 174.5(7) . . . . ?
Ni2 N8 C44 C43 -175.0(6) . . . . ?
Ni2 N9 C59 C60 7.5(9) . . . . ?
Ni2 N9 C59 C57 -173.2(6) . . . . ?
Ni2 N9 C49 C50 172.0(7) . . . . ?
Ni2 N12 C72 C71 -6.3(8) . . . . ?
Ni2 N12 C72 C70 176.5(6) . . . . ?
Ni2 N12 C68 C67 -174.9(6) . . . . ?
Ni2 N11 C71 C72 1.4(8) . . . . ?
Ni2 N11 C71 C69 179.2(6) . . . . ?
Ni2 N11 C61 C62 -176.3(6) . . . . ?
Ni2 N7 C47 C48 9.2(10) . . . . ?
Ni2 N7 C47 C45 -171.3(7) . . . . ?
Ni2 N7 C37 C38 168.4(7) . . . . ?
N10 C56 C55 C54 -1.0(13) . . . . ?
N5 C35 C36 N6 -0.6(10) . . . . ?
N5 C35 C36 C34 -178.7(7) . . . . ?
N5 C35 C33 C27 0.8(12) . . . . ?
N5 C35 C33 C28 -179.9(7) . . . . ?
N5 C25 C26 C27 1.2(13) . . . . ?
N8 C48 C46 C42 1.6(14) . . . . ?
N8 C48 C46 C41 -177.8(9) . . . . ?
N8 C44 C43 C42 0.6(14) . . . . ?
N6 C36 C34 C30 1.4(11) . . . . ?
N6 C36 C34 C29 -179.4(7) . . . . ?
N4 C24 C23 N3 -0.7(11) . . . . ?
N4 C24 C23 C21 178.8(7) . . . . ?
N4 C24 C22 C18 0.7(13) . . . . ?
N4 C24 C22 C17 -178.2(8) . . . . ?
N4 C20 C19 C18 -0.2(14) . . . . ?
N9 C59 C60 N10 -0.1(11) . . . . ?
N9 C59 C60 C58 -179.8(7) . . . . ?
N9 C59 C57 C51 -0.6(12) . . . . ?
N9 C59 C57 C52 179.2(8) . . . . ?
N9 C49 C50 C51 0.2(15) . . . . ?
N12 C72 C70 C65 178.2(7) . . . . ?
N12 C72 C70 C66 -1.3(12) . . . . ?
N12 C68 C67 C66 -0.2(14) . . . . ?
N11 C71 C72 N12 3.3(10) . . . . ?
N11 C71 C72 C70 -179.4(7) . . . . ?
N11 C71 C69 C64 178.7(7) . . . . ?
N11 C71 C69 C63 -2.5(12) . . . . ?
N11 C61 C62 C63 -2.4(14) . . . . ?
C35 N5 C25 C26 -0.6(12) . . . . ?
C35 C36 C34 C30 179.4(7) . . . . ?
C35 C36 C34 C29 -1.4(11) . . . . ?
C35 C33 C27 C26 -0.3(12) . . . . ?
C35 C33 C28 C29 -1.5(13) . . . . ?
N1 C11 C12 N2 -3.1(11) . . . . ?
N1 C11 C12 C10 176.6(8) . . . . ?
N1 C11 C9 C4 -175.0(9) . . . . ?
N1 C11 C9 C3 4.2(14) . . . . ?
N1 C1 C2 C3 5.7(15) . . . . ?
N7 C47 C48 N8 -3.3(12) . . . . ?
N7 C47 C48 C46 177.8(8) . . . . ?
N7 C47 C45 C39 2.4(13) . . . . ?
N7 C47 C45 C40 -177.1(10) . . . . ?
N7 C37 C38 C39 -0.7(16) . . . . ?
C36 N6 C32 C31 -0.9(11) . . . . ?
C36 C35 C33 C27 -178.6(7) . . . . ?
C36 C35 C33 C28 0.7(11) . . . . ?
C36 C34 C30 C31 -1.7(12) . . . . ?
C36 C34 C29 C28 0.6(13) . . . . ?
N3 C13 C14 C15 -1.0(14) . . . . ?
N2 C12 C10 C6 1.0(14) . . . . ?
N2 C12 C10 C5 -178.1(9) . . . . ?
N2 C8 C7 C6 -0.9(17) . . . . ?
C71 N11 C61 C62 1.2(12) . . . . ?
C71 C72 C70 C65 1.0(11) . . . . ?
C71 C72 C70 C66 -178.4(7) . . . . ?
C71 C69 C64 C65 0.5(13) . . . . ?
C71 C69 C63 C62 1.2(13) . . . . ?
C24 N4 C20 C19 -0.7(12) . . . . ?
C24 C22 C18 C19 -1.5(14) . . . . ?
C24 C22 C17 C16 -3.7(16) . . . . ?
C11 N1 C1 C2 -2.2(12) . . . . ?
C11 C12 C10 C6 -178.8(9) . . . . ?
C11 C12 C10 C5 2.1(13) . . . . ?
C11 C9 C4 C5 -6.2(18) . . . . ?
C11 C9 C3 C2 -0.6(16) . . . . ?
C72 N12 C68 C67 0.3(12) . . . . ?
C72 C71 C69 C64 -3.5(11) . . . . ?
C72 C71 C69 C63 175.3(7) . . . . ?
C72 C70 C65 C64 -4.1(13) . . . . ?
C72 C70 C66 C67 1.4(12) . . . . ?
C69 C71 C72 N12 -174.6(7) . . . . ?
C69 C71 C72 C70 2.7(11) . . . . ?
C69 C63 C62 C61 1.1(14) . . . . ?
C33 C35 C36 N6 178.9(7) . . . . ?
C33 C35 C36 C34 0.8(11) . . . . ?
C33 C27 C26 C25 -0.6(14) . . . . ?
C33 C28 C29 C34 0.9(14) . . . . ?
C13 N3 C23 C24 178.3(7) . . . . ?
C13 N3 C23 C21 -1.2(11) . . . . ?
C1 N1 C11 C12 173.4(7) . . . . ?
C1 N1 C11 C9 -2.7(12) . . . . ?
C1 C2 C3 C9 -4.1(17) . . . . ?
C59 N9 C49 C50 -0.6(13) . . . . ?
C59 C57 C51 C50 0.2(14) . . . . ?
C59 C57 C52 C53 1.7(15) . . . . ?
C68 N12 C72 C71 177.7(7) . . . . ?
C68 N12 C72 C70 0.5(11) . . . . ?
C68 C67 C66 C70 -0.7(13) . . . . ?
C70 C65 C64 C69 3.4(14) . . . . ?
C58 C54 C55 C56 -0.6(14) . . . . ?
C58 C53 C52 C57 -1.4(17) . . . . ?
C20 N4 C24 C23 179.2(7) . . . . ?
C20 N4 C24 C22 0.4(12) . . . . ?
C25 N5 C35 C36 179.1(7) . . . . ?
C25 N5 C35 C33 -0.4(11) . . . . ?
C21 C15 C14 C13 0.3(14) . . . . ?
C21 C16 C17 C22 3.4(17) . . . . ?
C65 C70 C66 C67 -178.1(8) . . . . ?
C32 N6 C36 C35 -178.2(7) . . . . ?
C32 N6 C36 C34 -0.2(11) . . . . ?
C32 C31 C30 C34 0.7(13) . . . . ?
C60 N10 C56 C55 2.2(12) . . . . ?
C60 C59 C57 C51 178.7(8) . . . . ?
C60 C59 C57 C52 -1.4(12) . . . . ?
C60 C58 C54 C55 0.8(13) . . . . ?
C60 C58 C53 C52 0.7(16) . . . . ?
C47 N7 C37 C38 1.0(14) . . . . ?
C47 C48 C46 C42 -179.5(9) . . . . ?
C47 C48 C46 C41 1.0(14) . . . . ?
C47 C45 C39 C38 -2.1(15) . . . . ?
C47 C45 C40 C41 -2.6(19) . . . . ?
C64 C69 C63 C62 179.9(9) . . . . ?
C23 N3 C13 C14 1.4(12) . . . . ?
C23 C24 C22 C18 -178.1(8) . . . . ?
C23 C24 C22 C17 3.1(13) . . . . ?
C23 C21 C15 C14 -0.2(13) . . . . ?
C23 C21 C16 C17 -2.6(15) . . . . ?
C15 C21 C23 N3 0.7(13) . . . . ?
C15 C21 C23 C24 -178.8(8) . . . . ?
C15 C21 C16 C17 178.4(10) . . . . ?
C37 N7 C47 C48 178.6(8) . . . . ?
C37 N7 C47 C45 -1.9(13) . . . . ?
C61 N11 C71 C72 -176.5(7) . . . . ?
C61 N11 C71 C69 1.3(11) . . . . ?
C56 N10 C60 C59 178.3(7) . . . . ?
C56 N10 C60 C58 -2.1(12) . . . . ?
C22 C24 C23 N3 178.1(7) . . . . ?
C22 C24 C23 C21 -2.4(12) . . . . ?
C22 C18 C19 C20 1.3(15) . . . . ?
C30 C34 C29 C28 179.7(9) . . . . ?
C30 C31 C32 N6 0.6(13) . . . . ?
C18 C22 C17 C16 177.5(10) . . . . ?
C63 C69 C64 C65 -178.1(9) . . . . ?
C12 N2 C8 C7 0.2(13) . . . . ?
C12 C11 C9 C4 9.0(14) . . . . ?
C12 C11 C9 C3 -171.9(9) . . . . ?
C12 C10 C6 C7 -1.7(17) . . . . ?
C12 C10 C5 C4 0.8(18) . . . . ?
C54 C58 C60 N10 0.6(12) . . . . ?
C54 C58 C60 C59 -179.8(8) . . . . ?
C54 C58 C53 C52 180.0(10) . . . . ?
C27 C33 C28 C29 177.7(9) . . . . ?
C48 N8 C44 C43 0.9(12) . . . . ?
C48 C47 C45 C39 -178.1(9) . . . . ?
C48 C47 C45 C40 2.4(14) . . . . ?
C48 C46 C42 C43 -0.1(16) . . . . ?
C48 C46 C41 C40 -1.1(18) . . . . ?
C28 C33 C27 C26 -179.5(8) . . . . ?
C9 C11 C12 N2 173.1(8) . . . . ?
C9 C11 C12 C10 -7.1(12) . . . . ?
C45 C47 C48 N8 177.2(8) . . . . ?
C45 C47 C48 C46 -1.7(13) . . . . ?
C45 C39 C38 C37 1.3(17) . . . . ?
C49 N9 C59 C60 -178.6(7) . . . . ?
C49 N9 C59 C57 0.8(11) . . . . ?
C49 C50 C51 C57 0.0(15) . . . . ?
C8 N2 C12 C11 179.5(7) . . . . ?
C8 N2 C12 C10 -0.3(12) . . . . ?
C8 C7 C6 C10 1.7(18) . . . . ?
C66 C70 C65 C64 175.3(8) . . . . ?
C57 C59 C60 N10 -179.5(7) . . . . ?
C57 C59 C60 C58 0.8(12) . . . . ?
C44 N8 C48 C47 179.1(8) . . . . ?
C44 N8 C48 C46 -2.0(12) . . . . ?
C44 C43 C42 C46 -1.0(16) . . . . ?
C51 C57 C52 C53 -178.5(10) . . . . ?
C29 C34 C30 C31 179.2(8) . . . . ?
C53 C58 C60 N10 179.9(8) . . . . ?
C53 C58 C60 C59 -0.4(12) . . . . ?
C53 C58 C54 C55 -178.5(9) . . . . ?
C39 C45 C40 C41 177.9(13) . . . . ?
C46 C41 C40 C45 2(2) . . . . ?
C10 C5 C4 C9 1(2) . . . . ?
C16 C21 C23 N3 -178.5(8) . . . . ?
C16 C21 C23 C24 2.1(12) . . . . ?
C16 C21 C15 C14 178.9(9) . . . . ?
C52 C57 C51 C50 -179.6(10) . . . . ?
C42 C46 C41 C40 179.5(13) . . . . ?
C17 C22 C18 C19 177.3(10) . . . . ?
C6 C10 C5 C4 -178.2(13) . . . . ?
C5 C10 C6 C7 177.3(12) . . . . ?
C41 C46 C42 C43 179.4(10) . . . . ?
C4 C9 C3 C2 178.4(11) . . . . ?
C3 C9 C4 C5 174.8(13) . . . . ?
C40 C45 C39 C38 177.4(12) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_C30N6H24CoPb3Br9
_database_code_depnum_ccdc_archive 'CCDC 1504496'
_audit_update_record             
;
2016-09-15 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;
#================================================ 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H24 Br9 Co N6 Pb3'
_chemical_formula_weight         1868.18

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'
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                   9.767(2)
_cell_length_b                   30.947(7)
_cell_length_c                   16.057(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.735(11)
_cell_angle_gamma                90.00
_cell_volume                     4372.0(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4509
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      21.35

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3335
_exptl_absorpt_coefficient_mu    20.145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1793
_exptl_absorpt_correction_T_max  0.2379
_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            50512
_diffrn_reflns_av_R_equivalents  0.1185
_diffrn_reflns_av_sigmaI/netI    0.1046
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         27.63
_reflns_number_total             10070
_reflns_number_gt                6021
_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    ?
_computing_publication_material  ?

_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)+(0.0876P)²+-2.0000P] 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         10070
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.1726
_refine_ls_wR_factor_gt          0.1467
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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 0.0270(2) -0.35488(6) 0.15240(12) 0.0251(4) Uani 1 1 d . . .
N1 N -0.0998(14) -0.3118(4) 0.0657(8) 0.032(3) Uani 1 1 d . . .
N2 N 0.1275(15) -0.3049(4) 0.2249(9) 0.036(3) Uani 1 1 d . . .
N3 N -0.0942(14) -0.3580(4) 0.2210(8) 0.033(3) Uani 1 1 d . . .
N4 N 0.1544(13) -0.3949(4) 0.2460(8) 0.029(3) Uani 1 1 d . . .
N5 N -0.0737(13) -0.4039(4) 0.0745(7) 0.030(3) Uani 1 1 d . . .
N6 N 0.1480(13) -0.3570(4) 0.0835(8) 0.029(3) Uani 1 1 d . . .
C1 C -0.211(2) -0.3197(5) -0.0164(11) 0.052(5) Uani 1 1 d . . .
H1 H -0.2437 -0.3479 -0.0340 0.062 Uiso 1 1 calc R . .
C2 C -0.280(3) -0.2857(7) -0.0764(15) 0.107(10) Uani 1 1 d . . .
H2 H -0.3469 -0.2914 -0.1375 0.128 Uiso 1 1 calc R . .
C3 C -0.250(4) -0.2450(7) -0.0477(17) 0.144(16) Uani 1 1 d . . .
H3 H -0.3086 -0.2227 -0.0852 0.173 Uiso 1 1 calc R . .
C4 C -0.135(4) -0.2359(7) 0.0368(16) 0.152(17) Uani 1 1 d . . .
H4 H -0.1098 -0.2075 0.0570 0.183 Uiso 1 1 calc R . .
C5 C -0.057(2) -0.2706(6) 0.0910(12) 0.060(6) Uani 1 1 d . . .
C6 C 0.070(2) -0.2658(5) 0.1843(11) 0.053(5) Uani 1 1 d . . .
C7 C 0.126(3) -0.2279(6) 0.2238(14) 0.094(9) Uani 1 1 d . . .
H7 H 0.0860 -0.2021 0.1932 0.113 Uiso 1 1 calc R . .
C8 C 0.244(3) -0.2281(7) 0.3105(18) 0.135(14) Uani 1 1 d . . .
H8 H 0.2794 -0.2022 0.3414 0.162 Uiso 1 1 calc R . .
C9 C 0.309(3) -0.2662(7) 0.3520(18) 0.114(11) Uani 1 1 d . . .
H9 H 0.3962 -0.2664 0.4079 0.137 Uiso 1 1 calc R . .
C10 C 0.242(2) -0.3044(5) 0.3084(12) 0.051(5) Uani 1 1 d . . .
H10 H 0.2791 -0.3305 0.3387 0.062 Uiso 1 1 calc R . .
C11 C -0.2244(18) -0.3351(6) 0.2030(11) 0.046(4) Uani 1 1 d . . .
H11 H -0.2581 -0.3145 0.1562 0.055 Uiso 1 1 calc R . .
C12 C -0.305(2) -0.3421(6) 0.2527(14) 0.058(5) Uani 1 1 d . . .
H12 H -0.3962 -0.3276 0.2366 0.070 Uiso 1 1 calc R . .
C13 C -0.2543(19) -0.3696(6) 0.3252(13) 0.054(5) Uani 1 1 d . . .
H13 H -0.3074 -0.3738 0.3607 0.065 Uiso 1 1 calc R . .
C14 C -0.1199(18) -0.3914(6) 0.3444(11) 0.045(4) Uani 1 1 d . . .
H14 H -0.0825 -0.4108 0.3935 0.054 Uiso 1 1 calc R . .
C15 C -0.0399(17) -0.3850(5) 0.2924(9) 0.032(3) Uani 1 1 d . . .
C16 C 0.1041(17) -0.4048(4) 0.3089(10) 0.031(3) Uani 1 1 d . . .
C17 C 0.1901(18) -0.4301(4) 0.3853(10) 0.037(4) Uani 1 1 d . . .
H17 H 0.1552 -0.4364 0.4294 0.044 Uiso 1 1 calc R . .
C18 C 0.3265(19) -0.4458(5) 0.3945(10) 0.041(4) Uani 1 1 d . . .
H18 H 0.3833 -0.4636 0.4443 0.049 Uiso 1 1 calc R . .
C19 C 0.3820(18) -0.4356(5) 0.3308(11) 0.040(4) Uani 1 1 d . . .
H19 H 0.4770 -0.4452 0.3385 0.048 Uiso 1 1 calc R . .
C20 C 0.2921(16) -0.4110(4) 0.2558(11) 0.036(4) Uani 1 1 d . . .
H20 H 0.3249 -0.4050 0.2106 0.043 Uiso 1 1 calc R . .
C21 C -0.1897(16) -0.4279(5) 0.0772(11) 0.042(4) Uani 1 1 d . . .
H21 H -0.2251 -0.4216 0.1211 0.050 Uiso 1 1 calc R . .
C22 C -0.2556(18) -0.4618(5) 0.0145(12) 0.049(4) Uani 1 1 d . . .
H22 H -0.3353 -0.4776 0.0161 0.059 Uiso 1 1 calc R . .
C23 C -0.2036(19) -0.4712(5) -0.0473(12) 0.049(4) Uani 1 1 d . . .
H23 H -0.2471 -0.4936 -0.0890 0.058 Uiso 1 1 calc R . .
C24 C -0.0835(19) -0.4474(5) -0.0496(10) 0.043(4) Uani 1 1 d . . .
H24 H -0.0468 -0.4535 -0.0929 0.052 Uiso 1 1 calc R . .
C25 C -0.0228(16) -0.4156(4) 0.0122(9) 0.030(3) Uani 1 1 d . . .
C26 C 0.1098(16) -0.3889(5) 0.0201(9) 0.028(3) Uani 1 1 d . . .
C27 C 0.1895(19) -0.3946(6) -0.0318(11) 0.051(5) Uani 1 1 d . . .
H27 H 0.1626 -0.4167 -0.0754 0.061 Uiso 1 1 calc R . .
C28 C 0.310(2) -0.3674(7) -0.0193(13) 0.069(6) Uani 1 1 d . . .
H28 H 0.3658 -0.3718 -0.0530 0.082 Uiso 1 1 calc R . .
C29 C 0.3467(18) -0.3340(6) 0.0435(11) 0.051(5) Uani 1 1 d . . .
H29 H 0.4231 -0.3144 0.0505 0.061 Uiso 1 1 calc R . .
C30 C 0.2643(19) -0.3304(5) 0.0967(12) 0.044(4) Uani 1 1 d . . .
H30 H 0.2912 -0.3092 0.1421 0.052 Uiso 1 1 calc R . .
Pb1 Pb -0.14854(7) -0.082089(19) 0.11947(4) 0.03582(16) Uani 1 1 d . . .
Pb2 Pb -0.47726(8) -0.144193(19) 0.16312(4) 0.04197(18) Uani 1 1 d . . .
Pb3 Pb -0.67843(7) -0.032444(19) 0.21107(4) 0.03622(16) Uani 1 1 d . . .
Br1 Br -0.5045(4) -0.23696(7) 0.1686(2) 0.1229(13) Uani 1 1 d . . .
Br2 Br -0.1544(2) -0.14920(7) 0.26759(13) 0.0603(5) Uani 1 1 d . . .
Br3 Br -0.5128(2) -0.10922(6) 0.33186(11) 0.0536(5) Uani 1 1 d . . .
Br4 Br 0.1226(2) -0.11757(6) 0.09574(13) 0.0575(5) Uani 1 1 d . . .
Br5 Br -0.4082(2) -0.14615(6) -0.00189(11) 0.0491(4) Uani 1 1 d . . .
Br6 Br -0.4061(2) -0.04743(5) 0.15999(13) 0.0473(4) Uani 1 1 d . . .
Br7 Br -0.54039(19) 0.03731(5) 0.33320(12) 0.0466(4) Uani 1 1 d . . .
Br8 Br -0.2148(2) -0.02315(5) -0.03572(11) 0.0469(4) Uani 1 1 d . . .
Br9 Br 0.05981(19) -0.02150(6) 0.25985(11) 0.0453(4) 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 N4 1.927(11) . ?
Co1 N2 1.928(12) . ?
Co1 N1 1.937(11) . ?
Co1 N3 1.938(11) . ?
Co1 N6 1.939(11) . ?
Co1 N5 1.941(12) . ?
N1 C1 1.318(19) . ?
N1 C5 1.35(2) . ?
N2 C10 1.322(19) . ?
N2 C6 1.373(19) . ?
N3 C15 1.329(17) . ?
N3 C11 1.373(18) . ?
N4 C16 1.337(17) . ?
N4 C20 1.378(17) . ?
N5 C25 1.345(16) . ?
N5 C21 1.369(18) . ?
N6 C30 1.343(18) . ?
N6 C26 1.350(16) . ?
C1 C2 1.39(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.33(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.36(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.39(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.48(2) . ?
C6 C7 1.33(2) . ?
C7 C8 1.37(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.37(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.38(2) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.36(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.35(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.39(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.38(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.45(2) . ?
C16 C17 1.390(19) . ?
C17 C18 1.36(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.39(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.37(2) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.40(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.33(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.40(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.340(19) . ?
C24 H24 0.9300 . ?
C25 C26 1.494(19) . ?
C26 C27 1.378(19) . ?
C27 C28 1.39(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.38(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.41(2) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
Pb1 Br8 2.9247(18) . ?
Pb1 Br9 2.9589(18) . ?
Pb1 Br4 3.040(2) . ?
Pb1 Br6 3.0537(18) . ?
Pb1 Br5 3.1414(19) . ?
Pb1 Br2 3.177(2) . ?
Pb1 Pb2 4.0555(10) . ?
Pb2 Br2 2.862(2) . ?
Pb2 Br1 2.888(2) . ?
Pb2 Br5 3.0050(18) . ?
Pb2 Br3 3.0739(19) . ?
Pb2 Br6 3.0795(18) . ?
Pb2 Br4 3.667(2) 1_455 ?
Pb2 Pb3 4.2103(11) . ?
Pb3 Br7 2.8332(19) . ?
Pb3 Br9 3.0007(17) 1_455 ?
Pb3 Br3 3.050(2) . ?
Pb3 Br8 3.0701(18) 3_455 ?
Pb3 Br6 3.1393(18) . ?
Pb3 Br4 3.320(2) 1_455 ?
Br4 Pb3 3.320(2) 1_655 ?
Br4 Pb2 3.667(2) 1_655 ?
Br8 Pb3 3.0700(18) 3_455 ?
Br9 Pb3 3.0006(17) 1_655 ?

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
N4 Co1 N2 93.3(5) . . ?
N4 Co1 N1 175.7(5) . . ?
N2 Co1 N1 83.1(5) . . ?
N4 Co1 N3 82.6(5) . . ?
N2 Co1 N3 88.5(5) . . ?
N1 Co1 N3 94.9(5) . . ?
N4 Co1 N6 94.3(5) . . ?
N2 Co1 N6 95.4(5) . . ?
N1 Co1 N6 88.4(5) . . ?
N3 Co1 N6 175.2(5) . . ?
N4 Co1 N5 88.5(5) . . ?
N2 Co1 N5 177.3(5) . . ?
N1 Co1 N5 95.1(5) . . ?
N3 Co1 N5 93.6(5) . . ?
N6 Co1 N5 82.5(5) . . ?
C1 N1 C5 119.4(13) . . ?
C1 N1 Co1 125.7(11) . . ?
C5 N1 Co1 114.6(10) . . ?
C10 N2 C6 117.6(13) . . ?
C10 N2 Co1 127.3(10) . . ?
C6 N2 Co1 115.0(10) . . ?
C15 N3 C11 119.4(12) . . ?
C15 N3 Co1 114.2(9) . . ?
C11 N3 Co1 126.4(10) . . ?
C16 N4 C20 119.4(12) . . ?
C16 N4 Co1 114.3(9) . . ?
C20 N4 Co1 126.1(10) . . ?
C25 N5 C21 117.2(13) . . ?
C25 N5 Co1 116.2(9) . . ?
C21 N5 Co1 126.7(10) . . ?
C30 N6 C26 120.3(12) . . ?
C30 N6 Co1 124.9(10) . . ?
C26 N6 Co1 114.7(9) . . ?
N1 C1 C2 119.6(17) . . ?
N1 C1 H1 120.2 . . ?
C2 C1 H1 120.2 . . ?
C3 C2 C1 120.8(19) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 120(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 117(2) . . ?
C3 C4 H4 121.4 . . ?
C5 C4 H4 121.4 . . ?
N1 C5 C4 122.0(17) . . ?
N1 C5 C6 114.4(14) . . ?
C4 C5 C6 123.3(17) . . ?
C7 C6 N2 123.3(17) . . ?
C7 C6 C5 124.1(17) . . ?
N2 C6 C5 112.6(13) . . ?
C6 C7 C8 118.1(19) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 H7 121.0 . . ?
C7 C8 C9 120.6(19) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C10 118(2) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 H9 121.0 . . ?
N2 C10 C9 121.9(17) . . ?
N2 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C12 C11 N3 120.9(16) . . ?
C12 C11 H11 119.5 . . ?
N3 C11 H11 119.5 . . ?
C13 C12 C11 121.3(16) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 116.9(15) . . ?
C12 C13 H13 121.5 . . ?
C14 C13 H13 121.5 . . ?
C15 C14 C13 121.7(16) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
N3 C15 C14 119.5(14) . . ?
N3 C15 C16 114.5(12) . . ?
C14 C15 C16 126.0(14) . . ?
N4 C16 C17 121.1(14) . . ?
N4 C16 C15 114.3(12) . . ?
C17 C16 C15 124.5(13) . . ?
C18 C17 C16 118.9(14) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 121.1(15) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 117.8(15) . . ?
C20 C19 H19 121.1 . . ?
C18 C19 H19 121.1 . . ?
C19 C20 N4 121.5(14) . . ?
C19 C20 H20 119.2 . . ?
N4 C20 H20 119.2 . . ?
N5 C21 C22 120.6(15) . . ?
N5 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 119.7(16) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.1(16) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 118.2(15) . . ?
C25 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
C24 C25 N5 124.1(14) . . ?
C24 C25 C26 123.8(13) . . ?
N5 C25 C26 112.0(11) . . ?
N6 C26 C27 120.4(13) . . ?
N6 C26 C25 114.4(11) . . ?
C27 C26 C25 125.1(13) . . ?
C26 C27 C28 120.1(15) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 119.7(15) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 117.7(15) . . ?
C28 C29 H29 121.1 . . ?
C30 C29 H29 121.1 . . ?
N6 C30 C29 121.6(15) . . ?
N6 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
Br8 Pb1 Br9 94.50(5) . . ?
Br8 Pb1 Br4 90.06(5) . . ?
Br9 Pb1 Br4 88.62(5) . . ?
Br8 Pb1 Br6 93.69(5) . . ?
Br9 Pb1 Br6 88.44(5) . . ?
Br4 Pb1 Br6 175.40(5) . . ?
Br8 Pb1 Br5 92.56(5) . . ?
Br9 Pb1 Br5 167.28(5) . . ?
Br4 Pb1 Br5 101.95(5) . . ?
Br6 Pb1 Br5 80.56(5) . . ?
Br8 Pb1 Br2 167.50(5) . . ?
Br9 Pb1 Br2 94.24(5) . . ?
Br4 Pb1 Br2 99.06(5) . . ?
Br6 Pb1 Br2 77.63(5) . . ?
Br5 Pb1 Br2 77.27(5) . . ?
Br8 Pb1 Pb2 122.94(4) . . ?
Br9 Pb1 Pb2 120.19(4) . . ?
Br4 Pb1 Pb2 130.44(4) . . ?
Br6 Pb1 Pb2 48.88(3) . . ?
Br5 Pb1 Pb2 47.28(3) . . ?
Br2 Pb1 Pb2 44.59(4) . . ?
Br2 Pb2 Br1 91.21(8) . . ?
Br2 Pb2 Br5 84.47(6) . . ?
Br1 Pb2 Br5 93.76(9) . . ?
Br2 Pb2 Br3 91.13(6) . . ?
Br1 Pb2 Br3 106.03(9) . . ?
Br5 Pb2 Br3 159.83(5) . . ?
Br2 Pb2 Br6 82.14(5) . . ?
Br1 Pb2 Br6 172.56(9) . . ?
Br5 Pb2 Br6 82.33(5) . . ?
Br3 Pb2 Br6 77.56(5) . . ?
Br2 Pb2 Br4 161.27(6) . 1_455 ?
Br1 Pb2 Br4 97.57(8) . 1_455 ?
Br5 Pb2 Br4 111.27(5) . 1_455 ?
Br3 Pb2 Br4 70.57(5) . 1_455 ?
Br6 Pb2 Br4 89.76(5) . 1_455 ?
Br2 Pb2 Pb1 51.20(4) . . ?
Br1 Pb2 Pb1 124.52(8) . . ?
Br5 Pb2 Pb1 50.18(4) . . ?
Br3 Pb2 Pb1 112.72(4) . . ?
Br6 Pb2 Pb1 48.33(3) . . ?
Br4 Pb2 Pb1 131.66(4) 1_455 . ?
Br2 Pb2 Pb3 114.85(5) . . ?
Br1 Pb2 Pb3 138.98(8) . . ?
Br5 Pb2 Pb3 118.62(4) . . ?
Br3 Pb2 Pb3 46.32(4) . . ?
Br6 Pb2 Pb3 47.99(3) . . ?
Br4 Pb2 Pb3 49.25(3) 1_455 . ?
Pb1 Pb2 Pb3 96.30(2) . . ?
Br7 Pb3 Br9 86.36(5) . 1_455 ?
Br7 Pb3 Br3 101.05(6) . . ?
Br9 Pb3 Br3 101.47(5) 1_455 . ?
Br7 Pb3 Br8 94.46(5) . 3_455 ?
Br9 Pb3 Br8 100.81(5) 1_455 3_455 ?
Br3 Pb3 Br8 153.51(5) . 3_455 ?
Br7 Pb3 Br6 95.21(5) . . ?
Br9 Pb3 Br6 177.99(5) 1_455 . ?
Br3 Pb3 Br6 77.02(5) . . ?
Br8 Pb3 Br6 80.33(5) 3_455 . ?
Br7 Pb3 Br4 167.99(5) . 1_455 ?
Br9 Pb3 Br4 82.91(5) 1_455 1_455 ?
Br3 Pb3 Br4 75.93(5) . 1_455 ?
Br8 Pb3 Br4 92.85(5) 3_455 1_455 ?
Br6 Pb3 Br4 95.40(5) . 1_455 ?
Br7 Pb3 Pb2 129.26(4) . . ?
Br9 Pb3 Pb2 131.20(4) 1_455 . ?
Br3 Pb3 Pb2 46.80(4) . . ?
Br8 Pb3 Pb2 106.99(4) 3_455 . ?
Br6 Pb3 Pb2 46.79(3) . . ?
Br4 Pb3 Pb2 56.82(4) 1_455 . ?
Pb2 Br2 Pb1 84.21(5) . . ?
Pb3 Br3 Pb2 86.87(5) . . ?
Pb1 Br4 Pb3 88.53(5) . 1_655 ?
Pb1 Br4 Pb2 156.77(7) . 1_655 ?
Pb3 Br4 Pb2 73.93(4) 1_655 1_655 ?
Pb2 Br5 Pb1 82.54(4) . . ?
Pb1 Br6 Pb2 82.79(4) . . ?
Pb1 Br6 Pb3 167.78(6) . . ?
Pb2 Br6 Pb3 85.22(4) . . ?
Pb1 Br8 Pb3 172.86(7) . 3_455 ?
Pb1 Br9 Pb3 96.41(5) . 1_655 ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.63
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         3.303
_refine_diff_density_min         -2.854
_refine_diff_density_rms         0.312
