# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

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

data_lwz-1116-2-hong-2
_database_code_depnum_ccdc_archive 'CCDC 1968998'
loop_
_audit_author_name
_audit_author_address
Wenzhe
;Jinan University
China
;
_audit_update_record             
;
2019-11-29 deposited with the CCDC.	2020-02-18 downloaded from the CCDC.
;
_audit_creation_date             2019-09-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I4 Pb, C30 H22 N6 Ni'
_chemical_formula_sum            'C30 H22 I4 N6 Ni Pb'
_chemical_formula_weight         1240.03
_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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.1237(5)
_cell_length_b                   13.4076(7)
_cell_length_c                   14.8525(8)
_cell_angle_alpha                83.392(4)
_cell_angle_beta                 87.801(5)
_cell_angle_gamma                74.413(5)
_cell_volume                     1738.36(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2584
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.6700
_cell_measurement_theta_min      3.6180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.959
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10429
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         3.174
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0288
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -41.00   50.00   1.0000    4.8950
omega____ theta____ kappa____ phi______ frames
    -      -14.3522   77.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
  2 omega    3.00   53.00   1.0000    4.8950
omega____ theta____ kappa____ phi______ frames
    -       12.5554  -99.0000   90.0000 50

#__ type_ start__ end____ width___ exp.time_
  3 omega  -78.00    7.00   1.0000    4.8950
omega____ theta____ kappa____ phi______ frames
    -      -14.3522  -38.0000    0.0000 85

#__ type_ start__ end____ width___ exp.time_
  4 omega  -82.00   16.00   1.0000    4.8950
omega____ theta____ kappa____ phi______ frames
    -      -14.3522  -77.0000 -180.0000 98

#__ type_ start__ end____ width___ exp.time_
  5 omega  -81.00  -56.00   1.0000    4.8950
omega____ theta____ kappa____ phi______ frames
    -      -14.3522 -178.0000 -150.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0777550000
_diffrn_orient_matrix_UB_12      -0.0086058000
_diffrn_orient_matrix_UB_13      0.0108588000
_diffrn_orient_matrix_UB_21      0.0072705000
_diffrn_orient_matrix_UB_22      0.0381627000
_diffrn_orient_matrix_UB_23      -0.0358899000
_diffrn_orient_matrix_UB_31      -0.0203928000
_diffrn_orient_matrix_UB_32      0.0390158000
_diffrn_orient_matrix_UB_33      0.0300901000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3922
_reflns_number_total             5864
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     23.77
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.690
_refine_diff_density_min         -2.269
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5864
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+17.8530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1238
_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:
 C00J(H00J), C00K(H00K), C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Pb01 Pb 1.14568(7) 0.21740(5) 0.75974(4) 0.0806(2) Uani 1 1 d . . . . .
I02 I 0.89689(11) 0.09027(7) 0.82568(7) 0.0729(3) Uani 1 1 d . . . . .
I03 I 0.98280(12) 0.42426(9) 0.66000(8) 0.0893(3) Uani 1 1 d . . . . .
I04 I 1.38171(16) 0.13138(7) 0.61980(8) 0.0977(4) Uani 1 1 d . . . . .
I05 I 1.32707(15) 0.28521(11) 0.89615(7) 0.1044(4) Uani 1 1 d . . . . .
Ni06 Ni 0.43458(15) 0.69732(9) 0.73333(9) 0.0347(3) Uani 1 1 d . . . . .
N007 N 0.3170(9) 0.7766(6) 0.6162(6) 0.039(2) Uani 1 1 d . . . . .
N008 N 0.4363(9) 0.5810(6) 0.6607(6) 0.0347(19) Uani 1 1 d . . . . .
N009 N 0.2304(10) 0.6963(7) 0.8058(6) 0.044(2) Uani 1 1 d . . . . .
N00A N 0.4131(10) 0.8149(6) 0.8070(6) 0.044(2) Uani 1 1 d . . . . .
N00B N 0.5605(9) 0.5681(6) 0.8178(6) 0.038(2) Uani 1 1 d . . . . .
N00C N 0.6286(10) 0.7477(7) 0.6936(6) 0.044(2) Uani 1 1 d . . . . .
C00D C 0.3488(12) 0.6015(8) 0.5876(7) 0.037(2) Uani 1 1 d . . . . .
C00E C 0.5765(11) 0.4756(8) 0.7855(7) 0.039(3) Uani 1 1 d . . . . .
C00F C 0.2932(11) 0.7134(8) 0.5567(7) 0.038(2) Uani 1 1 d . . . . .
C00G C 0.4955(11) 0.4828(8) 0.6990(7) 0.036(2) Uani 1 1 d . . . . .
C00H C 0.6408(13) 0.8305(8) 0.7355(8) 0.048(3) Uani 1 1 d . . . . .
C00I C 0.5195(14) 0.8678(8) 0.8005(8) 0.047(3) Uani 1 1 d . . . . .
C00J C 0.4708(13) 0.3999(8) 0.6583(8) 0.047(3) Uani 1 1 d . . . . .
H00J H 0.514495 0.331492 0.682066 0.057 Uiso 1 1 calc R . . . .
C00K C 0.2749(13) 0.8796(8) 0.5925(8) 0.050(3) Uani 1 1 d . . . . .
H00K H 0.293667 0.923043 0.632592 0.060 Uiso 1 1 calc R . . . .
C00L C 0.2942(15) 0.8396(8) 0.8626(7) 0.049(3) Uani 1 1 d . . . . .
C00M C 0.3209(13) 0.5206(8) 0.5443(7) 0.046(3) Uani 1 1 d . . . . .
H00M H 0.263886 0.534036 0.491632 0.055 Uiso 1 1 calc R . . . .
C00N C 0.1874(12) 0.7742(8) 0.8615(7) 0.045(3) Uani 1 1 d . . . . .
C00O C 0.2258(13) 0.7538(9) 0.4740(8) 0.051(3) Uani 1 1 d . . . . .
H00O H 0.211532 0.709524 0.433324 0.061 Uiso 1 1 calc R . . . .
C00P C 0.2051(15) 0.9245(10) 0.5115(9) 0.063(3) Uani 1 1 d . . . . .
H00P H 0.176142 0.996500 0.497747 0.075 Uiso 1 1 calc R . . . .
C00Q C 0.3820(14) 0.4208(9) 0.5837(8) 0.053(3) Uani 1 1 d . . . . .
H00Q H 0.361804 0.365665 0.558249 0.064 Uiso 1 1 calc R . . . .
C00R C 0.1440(14) 0.6330(10) 0.7996(8) 0.058(3) Uani 1 1 d . . . . .
H00R H 0.175031 0.580429 0.761706 0.070 Uiso 1 1 calc R . . . .
C00T C 0.6608(15) 0.3836(9) 0.8284(9) 0.060(3) Uani 1 1 d . . . . .
H00T H 0.670761 0.321322 0.803825 0.072 Uiso 1 1 calc R . . . .
C00U C 0.0090(17) 0.6416(12) 0.8472(11) 0.076(4) Uani 1 1 d . . . . .
H00U H -0.049883 0.595689 0.842217 0.091 Uiso 1 1 calc R . . . .
C00V C 0.1795(15) 0.8608(10) 0.4521(9) 0.065(4) Uani 1 1 d . . . . .
H00V H 0.131380 0.888891 0.397279 0.079 Uiso 1 1 calc R . . . .
C00W C 0.6233(15) 0.5680(10) 0.8971(9) 0.062(3) Uani 1 1 d . . . . .
H00W H 0.607508 0.630308 0.922467 0.074 Uiso 1 1 calc R . . . .
C00X C 0.2783(18) 0.9192(11) 0.9170(9) 0.074(4) Uani 1 1 d . . . . .
H00X H 0.196754 0.935480 0.957148 0.089 Uiso 1 1 calc R . . . .
C00Y C 0.5075(18) 0.9504(9) 0.8504(10) 0.068(4) Uani 1 1 d . . . . .
H00Y H 0.578918 0.988909 0.843780 0.082 Uiso 1 1 calc R . . . .
C00Z C 0.7115(16) 0.4774(12) 0.9426(10) 0.075(4) Uani 1 1 d . . . . .
H00Z H 0.758118 0.479487 0.996706 0.090 Uiso 1 1 calc R . . . .
C010 C 0.0529(15) 0.7865(11) 0.9104(9) 0.067(4) Uani 1 1 d . . . . .
H010 H 0.023281 0.838983 0.948426 0.080 Uiso 1 1 calc R . . . .
C012 C 0.389(2) 0.9741(11) 0.9095(11) 0.085(5) Uani 1 1 d . . . . .
H012 H 0.381875 1.027654 0.945452 0.103 Uiso 1 1 calc R . . . .
C013 C -0.0358(17) 0.7208(14) 0.9025(11) 0.085(5) Uani 1 1 d . . . . .
H013 H -0.127155 0.729401 0.934500 0.102 Uiso 1 1 calc R . . . .
C014 C 0.8707(17) 0.8299(13) 0.6520(11) 0.082(5) Uani 1 1 d . . . . .
H014 H 0.953400 0.857310 0.638292 0.099 Uiso 1 1 calc R . . . .
C015 C 0.7633(17) 0.8733(10) 0.7135(10) 0.070(4) Uani 1 1 d . . . . .
H015 H 0.771848 0.930767 0.740419 0.084 Uiso 1 1 calc R . . . .
C016 C 0.8575(15) 0.7472(12) 0.6108(10) 0.074(4) Uani 1 1 d . . . . .
H016 H 0.928462 0.717993 0.568060 0.089 Uiso 1 1 calc R . . . .
C10 C 0.7355(13) 0.7088(10) 0.6348(9) 0.058(3) Uani 1 1 d . . . . .
H10 H 0.727002 0.651327 0.608007 0.070 Uiso 1 1 calc R . . . .
C11 C 0.7300(17) 0.3848(11) 0.9077(10) 0.079(4) Uani 1 1 d . . . . .
H11 H 0.789069 0.323289 0.937846 0.095 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
Pb01 I02 3.2468(11) . ?
Pb01 I03 3.0172(13) . ?
Pb01 I04 3.0267(15) . ?
Pb01 I05 3.0265(13) . ?
Ni06 N007 2.101(8) . ?
Ni06 N008 1.992(8) . ?
Ni06 N009 2.118(9) . ?
Ni06 N00A 1.983(9) . ?
Ni06 N00B 2.106(8) . ?
Ni06 N00C 2.100(9) . ?
N007 C00F 1.354(12) . ?
N007 C00K 1.339(13) . ?
N008 C00D 1.331(12) . ?
N008 C00G 1.349(12) . ?
N009 C00N 1.373(13) . ?
N009 C00R 1.317(14) . ?
N00A C00I 1.343(13) . ?
N00A C00L 1.331(14) . ?
N00B C00E 1.350(12) . ?
N00B C00W 1.329(14) . ?
N00C C00H 1.365(13) . ?
N00C C10 1.323(14) . ?
C00D C00F 1.472(14) . ?
C00D C00M 1.405(14) . ?
C00E C00G 1.486(14) . ?
C00E C00T 1.366(15) . ?
C00F C00O 1.381(15) . ?
C00G C00J 1.396(14) . ?
C00H C00I 1.462(16) . ?
C00H C015 1.400(16) . ?
C00I C00Y 1.380(15) . ?
C00J H00J 0.9300 . ?
C00J C00Q 1.356(16) . ?
C00K H00K 0.9300 . ?
C00K C00P 1.378(16) . ?
C00L C00N 1.477(16) . ?
C00L C00X 1.386(16) . ?
C00M H00M 0.9300 . ?
C00M C00Q 1.374(16) . ?
C00N C010 1.382(16) . ?
C00O H00O 0.9300 . ?
C00O C00V 1.385(16) . ?
C00P H00P 0.9300 . ?
C00P C00V 1.364(17) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00U 1.380(18) . ?
C00T H00T 0.9300 . ?
C00T C11 1.362(18) . ?
C00U H00U 0.9300 . ?
C00U C013 1.38(2) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C00Z 1.381(18) . ?
C00X H00X 0.9300 . ?
C00X C012 1.40(2) . ?
C00Y H00Y 0.9300 . ?
C00Y C012 1.36(2) . ?
C00Z H00Z 0.9300 . ?
C00Z C11 1.367(19) . ?
C010 H010 0.9300 . ?
C010 C013 1.36(2) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C014 C015 1.37(2) . ?
C014 C016 1.36(2) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C10 1.365(17) . ?
C10 H10 0.9300 . ?
C11 H11 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
I03 Pb01 I02 108.69(3) . . ?
I03 Pb01 I04 100.89(4) . . ?
I03 Pb01 I05 101.28(4) . . ?
I04 Pb01 I02 118.58(3) . . ?
I05 Pb01 I02 120.88(3) . . ?
I05 Pb01 I04 103.47(4) . . ?
N007 Ni06 N009 92.6(3) . . ?
N007 Ni06 N00B 156.5(3) . . ?
N008 Ni06 N007 77.9(3) . . ?
N008 Ni06 N009 96.8(3) . . ?
N008 Ni06 N00B 78.7(3) . . ?
N008 Ni06 N00C 106.4(3) . . ?
N00A Ni06 N007 100.2(3) . . ?
N00A Ni06 N008 174.9(4) . . ?
N00A Ni06 N009 78.5(4) . . ?
N00A Ni06 N00B 103.3(3) . . ?
N00A Ni06 N00C 78.3(4) . . ?
N00B Ni06 N009 92.1(3) . . ?
N00C Ni06 N007 91.9(3) . . ?
N00C Ni06 N009 156.8(4) . . ?
N00C Ni06 N00B 92.8(3) . . ?
C00F N007 Ni06 114.1(7) . . ?
C00K N007 Ni06 127.4(7) . . ?
C00K N007 C00F 118.3(9) . . ?
C00D N008 Ni06 118.3(7) . . ?
C00D N008 C00G 121.9(8) . . ?
C00G N008 Ni06 117.9(7) . . ?
C00N N009 Ni06 113.0(7) . . ?
C00R N009 Ni06 127.0(8) . . ?
C00R N009 C00N 119.9(10) . . ?
C00I N00A Ni06 119.5(8) . . ?
C00L N00A Ni06 119.5(7) . . ?
C00L N00A C00I 121.0(9) . . ?
C00E N00B Ni06 114.2(7) . . ?
C00W N00B Ni06 127.8(7) . . ?
C00W N00B C00E 118.0(9) . . ?
C00H N00C Ni06 113.4(8) . . ?
C10 N00C Ni06 127.9(8) . . ?
C10 N00C C00H 118.7(10) . . ?
N008 C00D C00F 113.8(8) . . ?
N008 C00D C00M 120.9(10) . . ?
C00M C00D C00F 125.3(10) . . ?
N00B C00E C00G 114.2(9) . . ?
N00B C00E C00T 122.8(11) . . ?
C00T C00E C00G 123.0(10) . . ?
N007 C00F C00D 114.1(9) . . ?
N007 C00F C00O 121.0(10) . . ?
C00O C00F C00D 124.8(10) . . ?
N008 C00G C00E 114.2(8) . . ?
N008 C00G C00J 119.1(10) . . ?
C00J C00G C00E 126.6(10) . . ?
N00C C00H C00I 115.4(9) . . ?
N00C C00H C015 119.2(12) . . ?
C015 C00H C00I 125.4(11) . . ?
N00A C00I C00H 113.4(9) . . ?
N00A C00I C00Y 120.9(12) . . ?
C00Y C00I C00H 125.7(12) . . ?
C00G C00J H00J 120.5 . . ?
C00Q C00J C00G 119.0(10) . . ?
C00Q C00J H00J 120.5 . . ?
N007 C00K H00K 118.4 . . ?
N007 C00K C00P 123.3(11) . . ?
C00P C00K H00K 118.4 . . ?
N00A C00L C00N 114.3(9) . . ?
N00A C00L C00X 121.0(12) . . ?
C00X C00L C00N 124.8(12) . . ?
C00D C00M H00M 121.6 . . ?
C00Q C00M C00D 116.8(10) . . ?
C00Q C00M H00M 121.6 . . ?
N009 C00N C00L 114.6(9) . . ?
N009 C00N C010 119.9(12) . . ?
C010 C00N C00L 125.5(11) . . ?
C00F C00O H00O 120.2 . . ?
C00F C00O C00V 119.5(11) . . ?
C00V C00O H00O 120.2 . . ?
C00K C00P H00P 120.8 . . ?
C00V C00P C00K 118.4(11) . . ?
C00V C00P H00P 120.8 . . ?
C00J C00Q C00M 122.2(10) . . ?
C00J C00Q H00Q 118.9 . . ?
C00M C00Q H00Q 118.9 . . ?
N009 C00R H00R 118.7 . . ?
N009 C00R C00U 122.5(13) . . ?
C00U C00R H00R 118.7 . . ?
C00E C00T H00T 120.6 . . ?
C11 C00T C00E 118.8(12) . . ?
C11 C00T H00T 120.6 . . ?
C00R C00U H00U 121.1 . . ?
C00R C00U C013 117.8(14) . . ?
C013 C00U H00U 121.1 . . ?
C00O C00V H00V 120.3 . . ?
C00P C00V C00O 119.4(12) . . ?
C00P C00V H00V 120.3 . . ?
N00B C00W H00W 119.2 . . ?
N00B C00W C00Z 121.5(12) . . ?
C00Z C00W H00W 119.2 . . ?
C00L C00X H00X 121.2 . . ?
C00L C00X C012 117.6(14) . . ?
C012 C00X H00X 121.2 . . ?
C00I C00Y H00Y 120.7 . . ?
C012 C00Y C00I 118.5(13) . . ?
C012 C00Y H00Y 120.7 . . ?
C00W C00Z H00Z 120.2 . . ?
C11 C00Z C00W 119.7(13) . . ?
C11 C00Z H00Z 120.2 . . ?
C00N C010 H010 120.3 . . ?
C013 C010 C00N 119.4(13) . . ?
C013 C010 H010 120.3 . . ?
C00X C012 H012 119.5 . . ?
C00Y C012 C00X 120.9(12) . . ?
C00Y C012 H012 119.5 . . ?
C00U C013 H013 119.8 . . ?
C010 C013 C00U 120.5(14) . . ?
C010 C013 H013 119.8 . . ?
C015 C014 H014 119.7 . . ?
C016 C014 H014 119.7 . . ?
C016 C014 C015 120.6(12) . . ?
C00H C015 H015 120.2 . . ?
C014 C015 C00H 119.5(12) . . ?
C014 C015 H015 120.2 . . ?
C014 C016 H016 121.4 . . ?
C014 C016 C10 117.2(14) . . ?
C10 C016 H016 121.4 . . ?
N00C C10 C016 124.7(13) . . ?
N00C C10 H10 117.7 . . ?
C016 C10 H10 117.7 . . ?
C00T C11 C00Z 119.2(12) . . ?
C00T C11 H11 120.4 . . ?
C00Z C11 H11 120.4 . . ?

_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_exp_122_ni-pb-3py-i
_database_code_depnum_ccdc_archive 'CCDC 1969000'
loop_
_audit_author_name
_audit_author_address
Wenzhe
;Jinan University
China
;
_audit_update_record             
;
2019-11-29 deposited with the CCDC.	2020-02-18 downloaded from the CCDC.
;
_audit_creation_date             2019-10-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.17(I36 Pb12), C30 H22 N6 Ni'
_chemical_formula_sum            'C30 H22 I6 N6 Ni Pb2'
_chemical_formula_weight         1701.02
_chemical_absolute_configuration ?
_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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      cubic
_space_group_IT_number           220
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   29.1712(2)
_cell_length_b                   29.1712(2)
_cell_length_c                   29.1712(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     24823.5(5)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.0370
_cell_measurement_theta_min      1.7040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.51a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.731
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             18096
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            13778
_diffrn_reflns_point_group_measured_fraction_full 0.873
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         1.710
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  46.00   0.50   57.74    --  -13.11  86.00 -61.00  100
  2  ω     16.00  44.00   0.50   57.74    --   11.62-125.00 150.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0189912000
_diffrn_orient_matrix_UB_12      -0.0108486000
_diffrn_orient_matrix_UB_13      0.0106139000
_diffrn_orient_matrix_UB_21      -0.0019521000
_diffrn_orient_matrix_UB_22      -0.0185274000
_diffrn_orient_matrix_UB_23      -0.0155712000
_diffrn_orient_matrix_UB_31      0.0151022000
_diffrn_orient_matrix_UB_32      0.0113056000
_diffrn_orient_matrix_UB_33      -0.0153808000
_diffrn_oxdiff_digest_frames     
;
011a931c357d7ad1c7d4e75d1b88f705ff000250a37
;
_diffrn_oxdiff_digest_hkl        
;
01ba3b99ddd6a0a8c0c704065d05b03baab98c
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.640
_reflns_Friedel_fraction_full    0.729
_reflns_Friedel_fraction_max     0.729
_reflns_number_gt                3005
_reflns_number_total             3185
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.51a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.51a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.51a (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Flack x determined using 1098 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0176
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0080P)²+32.9860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0279
_refine_ls_wR_factor_ref         0.0283
_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:
 C00D(H00D), C00E(H00E), C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Pb01 Pb -0.09359(2) 0.59359(2) 0.40641(2) 0.01554(11) Uani 1 3 d S T P . .
Pb02 Pb -0.01211(2) 0.51211(2) 0.48789(2) 0.01552(11) Uani 1 3 d S T P . .
Pb03 Pb 0.06996(2) 0.43004(2) 0.56996(2) 0.01486(11) Uani 1 3 d S T P . .
I004 I -0.12689(2) 0.58244(2) 0.29994(2) 0.01793(11) Uani 1 1 d . . . . .
I005 I 0.09548(2) 0.52209(2) 0.51756(2) 0.01943(11) Uani 1 1 d . . . . .
I006 I -0.11325(2) 0.49430(2) 0.44895(2) 0.02656(13) Uani 1 1 d . . . . .
Ni07 Ni 0.125000 0.500000 0.250000 0.0134(4) Uani 1 4 d S T P . .
Ni08 Ni 0.250000 0.625000 0.500000 0.0151(4) Uani 1 4 d S T P . .
N009 N 0.0572(2) 0.500000 0.250000 0.0123(18) Uani 1 2 d S T P . .
N00A N 0.21260(18) 0.61128(18) 0.55979(18) 0.0169(14) Uani 1 1 d . . . . .
N00B N 0.11078(18) 0.56784(18) 0.26818(18) 0.0162(13) Uani 1 1 d . . . . .
N00C N 0.250000 0.5576(3) 0.500000 0.0134(18) Uani 1 2 d S T P . .
C00D C 0.1848(2) 0.5507(3) 0.6071(2) 0.0280(19) Uani 1 1 d . . . . .
H00D H 0.180972 0.519412 0.612154 0.034 Uiso 1 1 calc R . . . .
C00E C 0.1411(2) 0.6013(2) 0.2770(2) 0.0212(18) Uani 1 1 d . . . . .
H00E H 0.172172 0.594529 0.275159 0.025 Uiso 1 1 calc R . . . .
C00F C 0.0661(2) 0.5783(2) 0.2707(2) 0.0137(15) Uani 1 1 d . . . . .
C00G C 0.0352(2) 0.5388(2) 0.2600(2) 0.0153(16) Uani 1 1 d . . . . .
C00H C -0.0125(2) 0.5397(2) 0.2604(2) 0.0184(17) Uani 1 1 d . . . . .
H00H H -0.028184 0.566521 0.267575 0.022 Uiso 1 1 calc R . . . .
C00I C 0.2079(2) 0.5662(2) 0.5682(2) 0.0173(16) Uani 1 1 d . . . . .
C00J C 0.0823(2) 0.6550(3) 0.2912(2) 0.029(2) Uani 1 1 d . . . . .
H00J H 0.072494 0.684376 0.298699 0.034 Uiso 1 1 calc R . . . .
C00K C 0.1730(3) 0.6280(3) 0.6294(3) 0.037(2) Uani 1 1 d . . . . .
H00K H 0.162010 0.649776 0.649944 0.045 Uiso 1 1 calc R . . . .
C00L C -0.0358(3) 0.500000 0.250000 0.021(2) Uani 1 2 d S T P . .
H00L H -0.067676 0.500001 0.250001 0.025 Uiso 1 2 calc RS T P . .
C00M C 0.2283(2) 0.5352(2) 0.5334(2) 0.0160(16) Uani 1 1 d . . . . .
C00N C 0.250000 0.4642(3) 0.500000 0.026(3) Uani 1 2 d S T P . .
H00N H 0.250001 0.432290 0.500001 0.031 Uiso 1 2 calc RS T P . .
C00O C 0.1282(2) 0.6456(2) 0.2887(3) 0.028(2) Uani 1 1 d . . . . .
H00O H 0.150014 0.668140 0.294592 0.033 Uiso 1 1 calc R . . . .
C00P C 0.1952(3) 0.6412(3) 0.5895(2) 0.0272(19) Uani 1 1 d . . . . .
H00P H 0.197953 0.672302 0.583183 0.033 Uiso 1 1 calc R . . . .
C00Q C 0.0509(2) 0.6213(2) 0.2826(2) 0.0238(18) Uani 1 1 d . . . . .
H00Q H 0.019682 0.627314 0.284906 0.029 Uiso 1 1 calc R . . . .
C00R C 0.2270(2) 0.4879(2) 0.5337(2) 0.0231(18) Uani 1 1 d . . . . .
H00R H 0.210751 0.472311 0.556326 0.028 Uiso 1 1 calc R . . . .
C00S C 0.1676(3) 0.5822(3) 0.6380(3) 0.037(2) Uani 1 1 d . . . . .
H00S H 0.152590 0.572426 0.664338 0.045 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
Pb01 I004 3.2705(5) 12_565 ?
Pb01 I004 3.2705(5) 6_456 ?
Pb01 I004 3.2705(5) . ?
Pb01 I006 3.2029(5) 6_456 ?
Pb01 I006 3.2029(5) 12_565 ?
Pb01 I006 3.2029(5) . ?
Pb02 I005 3.2687(6) . ?
Pb02 I005 3.2687(6) 6_456 ?
Pb02 I005 3.2687(6) 12_565 ?
Pb02 I006 3.2039(5) 6_456 ?
Pb02 I006 3.2039(5) . ?
Pb02 I006 3.2039(5) 12_565 ?
Pb03 I004 3.2940(5) 38_544 ?
Pb03 I004 3.2940(5) 45_445 ?
Pb03 I004 3.2940(5) 44_455 ?
Pb03 I005 3.1783(5) . ?
Pb03 I005 3.1782(5) 6_456 ?
Pb03 I005 3.1782(5) 12_565 ?
Ni07 N009 1.977(7) 42_445 ?
Ni07 N009 1.977(7) . ?
Ni07 N00B 2.090(5) 42_445 ?
Ni07 N00B 2.090(5) 28_455 ?
Ni07 N00B 2.090(5) . ?
Ni07 N00B 2.090(5) 19_554 ?
Ni08 N00A 2.096(5) 22_465 ?
Ni08 N00A 2.096(5) 27_545 ?
Ni08 N00A 2.096(5) 48_554 ?
Ni08 N00A 2.096(5) . ?
Ni08 N00C 1.966(7) 22_465 ?
Ni08 N00C 1.965(7) . ?
N009 C00G 1.332(7) . ?
N009 C00G 1.332(7) 28_455 ?
N00A C00I 1.346(8) . ?
N00A C00P 1.330(8) . ?
N00B C00E 1.342(8) . ?
N00B C00F 1.340(8) . ?
N00C C00M 1.332(7) . ?
N00C C00M 1.332(7) 27_545 ?
C00D C00I 1.395(9) . ?
C00D C00S 1.383(10) . ?
C00E C00O 1.388(9) . ?
C00F C00G 1.495(9) . ?
C00F C00Q 1.376(9) . ?
C00G C00H 1.392(8) . ?
C00H C00L 1.378(8) . ?
C00I C00M 1.483(9) . ?
C00J C00O 1.368(9) . ?
C00J C00Q 1.368(9) . ?
C00K C00P 1.387(10) . ?
C00K C00S 1.367(10) . ?
C00M C00R 1.382(8) . ?
C00N C00R 1.378(8) . ?
C00N C00R 1.378(8) 27_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I004 Pb01 I004 80.908(15) 6_456 . ?
I004 Pb01 I004 80.906(15) 12_565 6_456 ?
I004 Pb01 I004 80.908(15) 12_565 . ?
I006 Pb01 I004 102.993(12) 6_456 6_456 ?
I006 Pb01 I004 172.620(13) 6_456 . ?
I006 Pb01 I004 102.993(12) 12_565 12_565 ?
I006 Pb01 I004 93.440(11) 12_565 . ?
I006 Pb01 I004 172.621(13) . 12_565 ?
I006 Pb01 I004 93.441(11) 6_456 12_565 ?
I006 Pb01 I004 172.620(13) 12_565 6_456 ?
I006 Pb01 I004 93.442(11) . 6_456 ?
I006 Pb01 I004 102.991(12) . . ?
I006 Pb01 I006 83.159(15) 6_456 12_565 ?
I006 Pb01 I006 83.160(15) 6_456 . ?
I006 Pb01 I006 83.158(15) 12_565 . ?
I005 Pb02 I005 81.655(15) . 6_456 ?
I005 Pb02 I005 81.653(15) 12_565 6_456 ?
I005 Pb02 I005 81.655(15) . 12_565 ?
I006 Pb02 I005 102.443(13) 6_456 . ?
I006 Pb02 I005 172.991(13) 12_565 12_565 ?
I006 Pb02 I005 172.991(13) 6_456 6_456 ?
I006 Pb02 I005 93.242(12) . 6_456 ?
I006 Pb02 I005 102.444(13) 12_565 6_456 ?
I006 Pb02 I005 93.241(12) 12_565 . ?
I006 Pb02 I005 172.990(13) . . ?
I006 Pb02 I005 93.243(11) 6_456 12_565 ?
I006 Pb02 I005 102.445(13) . 12_565 ?
I006 Pb02 I006 83.126(16) . 12_565 ?
I006 Pb02 I006 83.127(16) 6_456 12_565 ?
I006 Pb02 I006 83.128(16) . 6_456 ?
I004 Pb03 I004 80.208(15) 45_445 38_544 ?
I004 Pb03 I004 80.208(15) 44_455 38_544 ?
I004 Pb03 I004 80.208(15) 44_455 45_445 ?
I005 Pb03 I004 96.308(11) 12_565 44_455 ?
I005 Pb03 I004 176.502(16) 6_456 44_455 ?
I005 Pb03 I004 176.502(16) 12_565 38_544 ?
I005 Pb03 I004 98.954(11) 6_456 38_544 ?
I005 Pb03 I004 98.955(11) . 44_455 ?
I005 Pb03 I004 96.309(11) . 38_544 ?
I005 Pb03 I004 98.954(11) 12_565 45_445 ?
I005 Pb03 I004 176.503(16) . 45_445 ?
I005 Pb03 I004 96.308(11) 6_456 45_445 ?
I005 Pb03 I005 84.503(16) 6_456 . ?
I005 Pb03 I005 84.503(16) 12_565 . ?
I005 Pb03 I005 84.504(16) 6_456 12_565 ?
Pb01 I004 Pb03 83.416(13) . 14_554 ?
Pb03 I005 Pb02 80.049(14) . . ?
Pb01 I006 Pb02 79.971(13) . . ?
N009 Ni07 N009 180.0 42_445 . ?
N009 Ni07 N00B 101.45(15) . 19_554 ?
N009 Ni07 N00B 101.45(15) 42_445 28_455 ?
N009 Ni07 N00B 78.55(15) 42_445 19_554 ?
N009 Ni07 N00B 101.45(15) . 42_445 ?
N009 Ni07 N00B 78.55(15) 42_445 42_445 ?
N009 Ni07 N00B 101.45(15) 42_445 . ?
N009 Ni07 N00B 78.55(15) . . ?
N009 Ni07 N00B 78.55(15) . 28_455 ?
N00B Ni07 N00B 92.26(6) 28_455 42_445 ?
N00B Ni07 N00B 92.26(6) . 42_445 ?
N00B Ni07 N00B 92.26(6) 28_455 19_554 ?
N00B Ni07 N00B 157.1(3) 19_554 42_445 ?
N00B Ni07 N00B 157.1(3) . 28_455 ?
N00B Ni07 N00B 92.26(6) . 19_554 ?
N00A Ni08 N00A 92.09(5) . 22_465 ?
N00A Ni08 N00A 92.09(5) 48_554 27_545 ?
N00A Ni08 N00A 92.09(6) 22_465 27_545 ?
N00A Ni08 N00A 92.09(6) . 48_554 ?
N00A Ni08 N00A 158.0(3) 22_465 48_554 ?
N00A Ni08 N00A 158.0(3) . 27_545 ?
N00C Ni08 N00A 101.01(15) . 48_554 ?
N00C Ni08 N00A 78.99(14) . 27_545 ?
N00C Ni08 N00A 78.99(15) 22_465 22_465 ?
N00C Ni08 N00A 78.99(14) 22_465 48_554 ?
N00C Ni08 N00A 101.01(15) . 22_465 ?
N00C Ni08 N00A 78.99(15) . . ?
N00C Ni08 N00A 101.01(14) 22_465 . ?
N00C Ni08 N00A 101.01(15) 22_465 27_545 ?
N00C Ni08 N00C 180.0 . 22_465 ?
C00G N009 Ni07 118.8(4) 28_455 . ?
C00G N009 Ni07 118.8(4) . . ?
C00G N009 C00G 122.5(8) . 28_455 ?
C00I N00A Ni08 113.0(5) . . ?
C00P N00A Ni08 128.0(5) . . ?
C00P N00A C00I 118.9(6) . . ?
C00E N00B Ni07 127.4(5) . . ?
C00F N00B Ni07 114.9(4) . . ?
C00F N00B C00E 117.7(6) . . ?
C00M N00C Ni08 119.4(4) . . ?
C00M N00C Ni08 119.4(4) 27_545 . ?
C00M N00C C00M 121.3(8) 27_545 . ?
C00S C00D C00I 119.3(7) . . ?
N00B C00E C00O 123.1(7) . . ?
N00B C00F C00G 113.5(6) . . ?
N00B C00F C00Q 122.3(6) . . ?
C00Q C00F C00G 124.2(6) . . ?
N009 C00G C00F 114.2(6) . . ?
N009 C00G C00H 120.0(7) . . ?
C00H C00G C00F 125.8(6) . . ?
C00L C00H C00G 118.3(7) . . ?
N00A C00I C00D 120.9(7) . . ?
N00A C00I C00M 115.4(6) . . ?
C00D C00I C00M 123.6(6) . . ?
C00O C00J C00Q 120.2(7) . . ?
C00S C00K C00P 118.5(8) . . ?
C00H C00L C00H 120.8(9) . 28_455 ?
N00C C00M C00I 113.1(6) . . ?
N00C C00M C00R 120.6(7) . . ?
C00R C00M C00I 126.2(6) . . ?
C00R C00N C00R 119.7(9) . 27_545 ?
C00J C00O C00E 117.6(7) . . ?
N00A C00P C00K 122.9(7) . . ?
C00J C00Q C00F 119.1(7) . . ?
C00N C00R C00M 118.9(7) . . ?
C00K C00S C00D 119.3(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.406
_oxdiff_exptl_absorpt_empirical_full_min 0.762
####################################################################### 
# 
# 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_fanjiandong-34-zongse
_database_code_depnum_ccdc_archive 'CCDC 1969001'
loop_
_audit_author_name
_audit_author_address
Wenzhe
;Jinan University
China
;
_audit_update_record             
;
2019-11-29 deposited with the CCDC.	2020-02-18 downloaded from the CCDC.
;
_audit_creation_date             2019-09-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H22 I6 N6 Pb3'
_chemical_formula_sum            'C30 H22 I6 N6 Pb3'
_chemical_formula_weight         1849.50
_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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.1531(3)
_cell_length_b                   19.0353(6)
_cell_length_c                   30.5736(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.798(3)
_cell_angle_gamma                90
_cell_volume                     5908.3(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    8885
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0370
_cell_measurement_theta_min      3.3320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    3.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4848
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            30544
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         2.929
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0288
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -51.00   27.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       12.4772  -57.0000  150.0000 78

#__ type_ start__ end____ width___ exp.time_
  2 omega   -4.00   21.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       12.4772  -99.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega  -90.00  -33.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.3522  159.0000 -157.6966 57

#__ type_ start__ end____ width___ exp.time_
  4 omega  -80.00  -35.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.3522 -178.0000    0.0000 45

#__ type_ start__ end____ width___ exp.time_
  5 omega   -9.00   16.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.3522  -77.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega  -29.00   -3.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.3522   57.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   -8.00   22.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.3522   57.0000    0.0000 30

#__ type_ start__ end____ width___ exp.time_
  8 omega  -82.00  -57.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.3522  -77.0000  120.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0694008000
_diffrn_orient_matrix_UB_12      -0.0010528000
_diffrn_orient_matrix_UB_13      -0.0022982000
_diffrn_orient_matrix_UB_21      0.0006558000
_diffrn_orient_matrix_UB_22      0.0367715000
_diffrn_orient_matrix_UB_23      -0.0037798000
_diffrn_orient_matrix_UB_31      0.0080993000
_diffrn_orient_matrix_UB_32      0.0059981000
_diffrn_orient_matrix_UB_33      0.0227675000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7811
_reflns_number_total             10181
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     23.77
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.502
_refine_diff_density_min         -1.471
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         10181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+10.1550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0638
_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:
 C00L(H00L), C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T), C00Y(H00Y),
 C00Z(H00Z), C13(H13), C17(H17), C18(H18), C19(H19), C0AA(H0AA), C14(H14),
 C16(H16), C1AA(H1AA), C2AA(H2AA), C3AA(H3AA), C20(H20), C5AA(H5AA), C6AA(H6AA),
  C3BA(H3BA), C1BA(H1BA), C0BA(H0BA), C2BA(H2BA), C9AA(H9AA), C8BA(H8BA),
 C4BA(H4BA), C5BA(H5BA), C9BA(H9BA), C7BA(H7BA), C6BA(H6BA), C1CA(H1CA),
 C0CA(H0CA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Pb01 Pb 0.71548(3) 0.58007(2) 0.63588(2) 0.03398(9) Uani 1 1 d . . . . .
Pb02 Pb -0.07476(3) 0.39803(2) 0.66777(2) 0.03391(9) Uani 1 1 d . . . . .
Pb03 Pb 0.31522(3) 0.49479(2) 0.65102(2) 0.03600(10) Uani 1 1 d . . . . .
Pb04 Pb 1.000000 1.000000 0.500000 0.03826(13) Uani 1 2 d S T P . .
Pb05 Pb 1.40319(3) 1.03625(2) 0.55585(2) 0.04232(11) Uani 1 1 d . . . . .
I006 I 0.19521(5) 0.33790(3) 0.63816(2) 0.03719(15) Uani 1 1 d . . . . .
I007 I -0.39772(6) 0.41818(3) 0.68102(2) 0.04352(17) Uani 1 1 d . . . . .
I008 I 0.72480(6) 0.99114(3) 0.55376(2) 0.04524(17) Uani 1 1 d . . . . .
I009 I 1.13669(6) 1.10370(4) 0.57332(2) 0.04721(18) Uani 1 1 d . . . . .
I00A I 0.04651(6) 0.56455(4) 0.61740(2) 0.05256(19) Uani 1 1 d . . . . .
I00B I 0.15691(7) 0.48530(4) 0.74414(2) 0.05013(18) Uani 1 1 d . . . . .
I00C I 0.45706(6) 0.64667(3) 0.66950(3) 0.0534(2) Uani 1 1 d . . . . .
I00D I 0.44904(7) 0.50534(4) 0.56263(2) 0.0617(2) Uani 1 1 d . . . . .
I00E I 0.85933(7) 1.12407(4) 0.44886(3) 0.0593(2) Uani 1 1 d . . . . .
N00F N 0.7510(6) 0.6456(4) 0.5651(2) 0.0353(18) Uani 1 1 d . . . . .
N00G N 0.7873(7) 0.6142(4) 0.7133(3) 0.0380(19) Uani 1 1 d . . . . .
N00H N 0.7870(6) 0.7052(4) 0.6447(3) 0.0322(18) Uani 1 1 d . . . . .
N00I N 1.4323(7) 0.9729(5) 0.6270(3) 0.048(2) Uani 1 1 d . . . . .
N00J N -0.1405(8) 0.3651(4) 0.5897(3) 0.048(2) Uani 1 1 d . . . . .
N00K N -0.1376(6) 0.2719(4) 0.6565(3) 0.042(2) Uani 1 1 d . . . . .
C00L C 0.7507(9) 0.6118(5) 0.5269(3) 0.044(3) Uani 1 1 d . . . . .
H00L H 0.722882 0.565216 0.526356 0.053 Uiso 1 1 calc R . . . .
N00M N 1.4744(6) 1.1116(4) 0.6190(3) 0.042(2) Uani 1 1 d . . . . .
N00N N -0.1101(7) 0.3281(4) 0.7380(3) 0.045(2) Uani 1 1 d . . . . .
C00O C 0.7960(8) 0.6828(5) 0.7231(3) 0.036(2) Uani 1 1 d . . . . .
C00P C 0.7994(9) 0.8186(5) 0.6140(4) 0.044(3) Uani 1 1 d . . . . .
H00P H 0.806326 0.847038 0.589362 0.053 Uiso 1 1 calc R . . . .
C00Q C 0.7948(9) 0.8046(5) 0.6912(4) 0.047(3) Uani 1 1 d . . . . .
H00Q H 0.796017 0.824184 0.719117 0.057 Uiso 1 1 calc R . . . .
C00R C 0.8007(9) 0.5685(6) 0.7454(3) 0.047(3) Uani 1 1 d . . . . .
H00R H 0.796924 0.520968 0.738496 0.056 Uiso 1 1 calc R . . . .
C00S C 0.7911(7) 0.7330(5) 0.6858(3) 0.034(2) Uani 1 1 d . . . . .
C00T C 0.7967(10) 0.8466(5) 0.6550(4) 0.058(3) Uani 1 1 d . . . . .
H00T H 0.796214 0.895157 0.658415 0.069 Uiso 1 1 calc R . . . .
C00U C -0.1493(8) 0.2964(6) 0.5796(4) 0.045(3) Uani 1 1 d . . . . .
C00V C 1.4834(8) 1.0831(6) 0.6597(4) 0.049(3) Uani 1 1 d . . . . .
C00W C 0.7914(8) 0.7465(5) 0.6103(3) 0.034(2) Uani 1 1 d . . . . .
C00X C 0.7914(8) 0.7125(5) 0.5662(3) 0.034(2) Uani 1 1 d . . . . .
C00Y C 0.8137(9) 0.7055(6) 0.7659(3) 0.049(3) Uani 1 1 d . . . . .
H00Y H 0.816428 0.753237 0.772446 0.058 Uiso 1 1 calc R . . . .
C00Z C -0.1472(10) 0.2202(8) 0.7731(5) 0.075(4) Uani 1 1 d . . . . .
H00Z H -0.160025 0.171947 0.771219 0.090 Uiso 1 1 calc R . . . .
C11 C -0.1517(8) 0.2458(6) 0.6160(4) 0.046(3) Uani 1 1 d . . . . .
C12 C 1.4723(8) 1.0078(6) 0.6635(3) 0.044(3) Uani 1 1 d . . . . .
C13 C 0.8294(9) 0.7108(6) 0.4900(3) 0.050(3) Uani 1 1 d . . . . .
H13 H 0.855595 0.733051 0.464523 0.060 Uiso 1 1 calc R . . . .
C15 C -0.1326(8) 0.2584(5) 0.7356(4) 0.041(3) Uani 1 1 d . . . . .
C17 C -0.1239(9) 0.3221(8) 0.8153(4) 0.063(3) Uani 1 1 d . . . . .
H17 H -0.122441 0.345273 0.842069 0.075 Uiso 1 1 calc R . . . .
C18 C 0.7889(9) 0.6419(6) 0.4888(3) 0.049(3) Uani 1 1 d . . . . .
H18 H 0.787713 0.616628 0.462772 0.059 Uiso 1 1 calc R . . . .
C19 C 0.8202(9) 0.5872(6) 0.7889(3) 0.049(3) Uani 1 1 d . . . . .
H19 H 0.828158 0.553409 0.810709 0.058 Uiso 1 1 calc R . . . .
N10 N 1.4756(8) 1.1601(5) 0.5356(4) 0.058(3) Uani 1 1 d . . . . .
C4AA C -0.1430(8) 0.2281(5) 0.6913(4) 0.050(3) Uani 1 1 d . . . . .
C0AA C 0.8271(9) 0.6566(7) 0.7981(3) 0.052(3) Uani 1 1 d . . . . .
H0AA H 0.841240 0.671035 0.826847 0.062 Uiso 1 1 calc R . . . .
C14 C 1.5056(9) 1.1271(7) 0.6959(4) 0.066(4) Uani 1 1 d . . . . .
H14 H 1.513426 1.107784 0.723807 0.079 Uiso 1 1 calc R . . . .
C16 C 0.8310(9) 0.7465(6) 0.5289(4) 0.050(3) Uani 1 1 d . . . . .
H16 H 0.858407 0.793051 0.530107 0.060 Uiso 1 1 calc R . . . .
C1AA C 1.4540(11) 0.8650(7) 0.6650(5) 0.073(4) Uani 1 1 d . . . . .
H1AA H 1.446492 0.816339 0.664863 0.087 Uiso 1 1 calc R . . . .
C2AA C 1.5079(10) 1.2264(6) 0.6500(5) 0.071(4) Uani 1 1 d . . . . .
H2AA H 1.514561 1.274760 0.646302 0.085 Uiso 1 1 calc R . . . .
C3AA C -0.1066(9) 0.3581(6) 0.7771(4) 0.055(3) Uani 1 1 d . . . . .
H3AA H -0.091568 0.406226 0.778671 0.066 Uiso 1 1 calc R . . . .
C20 C -0.1581(9) 0.1553(6) 0.6853(5) 0.067(4) Uani 1 1 d . . . . .
H20 H -0.156368 0.124846 0.709094 0.081 Uiso 1 1 calc R . . . .
C7AA C 1.4894(8) 1.1820(6) 0.6137(4) 0.055(3) Uani 1 1 d . . . . .
C5AA C 1.4239(10) 0.9033(7) 0.6287(4) 0.065(3) Uani 1 1 d . . . . .
H5AA H 1.395966 0.879507 0.603695 0.078 Uiso 1 1 calc R . . . .
C6AA C 1.5023(11) 0.9695(9) 0.7011(4) 0.072(4) Uani 1 1 d . . . . .
H6AA H 1.527772 0.992900 0.726529 0.087 Uiso 1 1 calc R . . . .
C8AA C 1.4906(8) 1.2076(6) 0.5679(5) 0.055(3) Uani 1 1 d . . . . .
C3BA C -0.1563(10) 0.2767(8) 0.5357(5) 0.071(4) Uani 1 1 d . . . . .
H3BA H -0.160551 0.229285 0.528452 0.085 Uiso 1 1 calc R . . . .
C1BA C -0.1434(10) 0.2516(8) 0.8131(5) 0.075(4) Uani 1 1 d . . . . .
H1BA H -0.153835 0.225237 0.838453 0.090 Uiso 1 1 calc R . . . .
C0BA C 1.5186(11) 1.2982(8) 0.5168(7) 0.089(5) Uani 1 1 d . . . . .
H0BA H 1.533882 1.345168 0.510244 0.106 Uiso 1 1 calc R . . . .
C2BA C -0.1727(9) 0.1746(6) 0.6088(5) 0.064(4) Uani 1 1 d . . . . .
H2BA H -0.184711 0.157451 0.580558 0.076 Uiso 1 1 calc R . . . .
C9AA C 1.4847(11) 1.1810(7) 0.4949(5) 0.074(4) Uani 1 1 d . . . . .
H9AA H 1.475280 1.148322 0.472443 0.089 Uiso 1 1 calc R . . . .
C8BA C -0.1516(11) 0.3947(9) 0.5138(4) 0.080(4) Uani 1 1 d . . . . .
H8BA H -0.155570 0.429429 0.492409 0.096 Uiso 1 1 calc R . . . .
C4BA C 1.5072(10) 1.2788(7) 0.5584(6) 0.078(4) Uani 1 1 d . . . . .
H4BA H 1.510294 1.312037 0.580663 0.094 Uiso 1 1 calc R . . . .
C5BA C 1.5157(11) 1.1979(9) 0.6905(6) 0.085(5) Uani 1 1 d . . . . .
H5BA H 1.528085 1.226815 0.714691 0.103 Uiso 1 1 calc R . . . .
C9BA C -0.1570(11) 0.3263(10) 0.5031(4) 0.084(5) Uani 1 1 d . . . . .
H9BA H -0.161278 0.312668 0.473862 0.100 Uiso 1 1 calc R . . . .
C7BA C -0.1398(11) 0.4116(7) 0.5576(4) 0.071(4) Uani 1 1 d . . . . .
H7BA H -0.130895 0.458806 0.564954 0.086 Uiso 1 1 calc R . . . .
C6BA C 1.4948(13) 0.8994(9) 0.7011(5) 0.090(5) Uani 1 1 d . . . . .
H6BA H 1.517951 0.874326 0.726108 0.108 Uiso 1 1 calc R . . . .
C1CA C -0.1755(11) 0.1303(7) 0.6437(6) 0.081(5) Uani 1 1 d . . . . .
H1CA H -0.189399 0.082497 0.639244 0.097 Uiso 1 1 calc R . . . .
C0CA C 1.5084(11) 1.2514(9) 0.4843(6) 0.089(5) Uani 1 1 d . . . . .
H0CA H 1.516858 1.265289 0.455361 0.107 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
Pb01 I00A 3.4287(7) 1_655 ?
Pb01 I00C 3.1021(7) . ?
Pb01 N00F 2.528(8) . ?
Pb01 N00G 2.550(7) . ?
Pb01 N00H 2.504(7) . ?
Pb02 I006 3.1163(7) . ?
Pb02 I007 3.3318(7) . ?
Pb02 N00J 2.548(8) . ?
Pb02 N00K 2.507(8) . ?
Pb02 N00N 2.556(8) . ?
Pb03 I006 3.2473(7) . ?
Pb03 I007 3.3745(6) 1_655 ?
Pb03 I00A 3.1914(7) . ?
Pb03 I00B 3.2937(8) . ?
Pb03 I00C 3.2754(7) . ?
Pb03 I00D 3.0483(8) . ?
Pb04 I008 3.2657(7) 3_776 ?
Pb04 I008 3.2658(6) . ?
Pb04 I009 3.2804(6) 3_776 ?
Pb04 I009 3.2805(6) . ?
Pb04 I00E 3.1623(7) . ?
Pb04 I00E 3.1623(7) 3_776 ?
Pb05 I008 3.3778(7) 1_655 ?
Pb05 I009 3.0489(7) . ?
Pb05 N00I 2.500(8) . ?
Pb05 N00M 2.503(8) . ?
Pb05 N10 2.549(9) . ?
N00F C00L 1.333(12) . ?
N00F C00X 1.337(11) . ?
N00G C00O 1.342(11) . ?
N00G C00R 1.316(12) . ?
N00H C00S 1.363(11) . ?
N00H C00W 1.312(11) . ?
N00I C12 1.357(12) . ?
N00I C5AA 1.328(14) . ?
N00J C00U 1.346(12) . ?
N00J C7BA 1.323(14) . ?
N00K C11 1.340(12) . ?
N00K C4AA 1.353(13) . ?
C00L H00L 0.9300 . ?
C00L C18 1.360(13) . ?
N00M C00V 1.361(13) . ?
N00M C7AA 1.358(13) . ?
N00N C15 1.348(12) . ?
N00N C3AA 1.325(13) . ?
C00O C00S 1.489(13) . ?
C00O C00Y 1.388(12) . ?
C00P H00P 0.9300 . ?
C00P C00T 1.365(14) . ?
C00P C00W 1.379(12) . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.375(12) . ?
C00Q C00T 1.366(14) . ?
C00R H00R 0.9300 . ?
C00R C19 1.388(13) . ?
C00T H00T 0.9300 . ?
C00U C11 1.471(15) . ?
C00U C3BA 1.395(14) . ?
C00V C12 1.443(14) . ?
C00V C14 1.404(14) . ?
C00W C00X 1.497(13) . ?
C00X C16 1.375(13) . ?
C00Y H00Y 0.9300 . ?
C00Y C0AA 1.361(14) . ?
C00Z H00Z 0.9300 . ?
C00Z C15 1.367(14) . ?
C00Z C1BA 1.361(17) . ?
C11 C2BA 1.388(14) . ?
C12 C6AA 1.391(15) . ?
C13 H13 0.9300 . ?
C13 C18 1.375(14) . ?
C13 C16 1.369(14) . ?
C15 C4AA 1.476(15) . ?
C17 H17 0.9300 . ?
C17 C3AA 1.367(14) . ?
C17 C1BA 1.358(17) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C0AA 1.353(14) . ?
N10 C8AA 1.347(14) . ?
N10 C9AA 1.312(14) . ?
C4AA C20 1.406(15) . ?
C0AA H0AA 0.9300 . ?
C14 H14 0.9300 . ?
C14 C5BA 1.363(18) . ?
C16 H16 0.9300 . ?
C1AA H1AA 0.9300 . ?
C1AA C5AA 1.359(15) . ?
C1AA C6BA 1.342(18) . ?
C2AA H2AA 0.9300 . ?
C2AA C7AA 1.407(15) . ?
C2AA C5BA 1.351(18) . ?
C3AA H3AA 0.9300 . ?
C20 H20 0.9300 . ?
C20 C1CA 1.366(17) . ?
C7AA C8AA 1.482(16) . ?
C5AA H5AA 0.9300 . ?
C6AA H6AA 0.9300 . ?
C6AA C6BA 1.336(19) . ?
C8AA C4BA 1.397(15) . ?
C3BA H3BA 0.9300 . ?
C3BA C9BA 1.375(18) . ?
C1BA H1BA 0.9300 . ?
C0BA H0BA 0.9300 . ?
C0BA C4BA 1.329(19) . ?
C0BA C0CA 1.338(19) . ?
C2BA H2BA 0.9300 . ?
C2BA C1CA 1.361(17) . ?
C9AA H9AA 0.9300 . ?
C9AA C0CA 1.398(18) . ?
C8BA H8BA 0.9300 . ?
C8BA C9BA 1.343(19) . ?
C8BA C7BA 1.381(16) . ?
C4BA H4BA 0.9300 . ?
C5BA H5BA 0.9300 . ?
C9BA H9BA 0.9300 . ?
C7BA H7BA 0.9300 . ?
C6BA H6BA 0.9300 . ?
C1CA H1CA 0.9300 . ?
C0CA H0CA 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
I00C Pb01 I00A 157.73(2) . 1_655 ?
N00F Pb01 I00A 75.51(15) . 1_655 ?
N00F Pb01 I00C 102.31(16) . . ?
N00F Pb01 N00G 128.8(2) . . ?
N00G Pb01 I00A 84.63(16) . 1_655 ?
N00G Pb01 I00C 79.68(16) . . ?
N00H Pb01 I00A 79.41(15) . 1_655 ?
N00H Pb01 I00C 79.69(16) . . ?
N00H Pb01 N00F 65.0(3) . . ?
N00H Pb01 N00G 65.1(3) . . ?
I006 Pb02 I007 161.57(2) . . ?
N00J Pb02 I006 81.81(17) . . ?
N00J Pb02 I007 84.08(18) . . ?
N00J Pb02 N00N 128.4(3) . . ?
N00K Pb02 I006 80.29(16) . . ?
N00K Pb02 I007 82.99(15) . . ?
N00K Pb02 N00J 64.7(3) . . ?
N00K Pb02 N00N 65.1(3) . . ?
N00N Pb02 I006 100.79(17) . . ?
N00N Pb02 I007 78.91(16) . . ?
I006 Pb03 I007 87.517(17) . 1_655 ?
I006 Pb03 I00B 82.382(19) . . ?
I006 Pb03 I00C 174.851(19) . . ?
I00A Pb03 I006 91.490(19) . . ?
I00A Pb03 I007 176.93(2) . 1_655 ?
I00A Pb03 I00B 82.87(2) . . ?
I00A Pb03 I00C 93.45(2) . . ?
I00B Pb03 I007 99.870(19) . 1_655 ?
I00C Pb03 I007 87.625(17) . 1_655 ?
I00C Pb03 I00B 96.78(2) . . ?
I00D Pb03 I006 97.14(2) . . ?
I00D Pb03 I007 82.85(2) . 1_655 ?
I00D Pb03 I00A 94.39(2) . . ?
I00D Pb03 I00B 177.21(2) . . ?
I00D Pb03 I00C 83.94(2) . . ?
I008 Pb04 I008 180.0 3_776 . ?
I008 Pb04 I009 87.483(17) 3_776 . ?
I008 Pb04 I009 92.517(17) 3_776 3_776 ?
I008 Pb04 I009 87.484(17) . 3_776 ?
I008 Pb04 I009 92.516(17) . . ?
I009 Pb04 I009 180.000(18) 3_776 . ?
I00E Pb04 I008 95.523(19) 3_776 . ?
I00E Pb04 I008 84.477(19) . . ?
I00E Pb04 I008 95.525(19) . 3_776 ?
I00E Pb04 I008 84.475(19) 3_776 3_776 ?
I00E Pb04 I009 85.850(18) 3_776 . ?
I00E Pb04 I009 85.851(18) . 3_776 ?
I00E Pb04 I009 94.150(18) . . ?
I00E Pb04 I009 94.150(18) 3_776 3_776 ?
I00E Pb04 I00E 180.00(2) 3_776 . ?
I009 Pb05 I008 166.14(2) . 1_655 ?
N00I Pb05 I008 77.95(18) . 1_655 ?
N00I Pb05 I009 98.35(19) . . ?
N00I Pb05 N00M 65.0(3) . . ?
N00I Pb05 N10 128.8(3) . . ?
N00M Pb05 I008 83.76(15) . 1_655 ?
N00M Pb05 I009 82.60(15) . . ?
N00M Pb05 N10 64.9(3) . . ?
N10 Pb05 I008 87.05(18) . 1_655 ?
N10 Pb05 I009 84.98(19) . . ?
Pb02 I006 Pb03 87.542(17) . . ?
Pb02 I007 Pb03 149.82(2) . 1_455 ?
Pb04 I008 Pb05 146.15(2) . 1_455 ?
Pb05 I009 Pb04 89.709(18) . . ?
Pb03 I00A Pb01 144.92(3) . 1_455 ?
Pb01 I00C Pb03 87.365(18) . . ?
C00L N00F Pb01 120.8(6) . . ?
C00L N00F C00X 118.6(8) . . ?
C00X N00F Pb01 119.8(6) . . ?
C00O N00G Pb01 118.2(6) . . ?
C00R N00G Pb01 123.3(7) . . ?
C00R N00G C00O 118.0(8) . . ?
C00S N00H Pb01 118.2(6) . . ?
C00W N00H Pb01 119.7(6) . . ?
C00W N00H C00S 120.3(8) . . ?
C12 N00I Pb05 120.7(7) . . ?
C5AA N00I Pb05 120.6(7) . . ?
C5AA N00I C12 118.3(10) . . ?
C00U N00J Pb02 117.9(7) . . ?
C7BA N00J Pb02 121.8(8) . . ?
C7BA N00J C00U 118.9(10) . . ?
C11 N00K Pb02 120.4(7) . . ?
C11 N00K C4AA 119.5(9) . . ?
C4AA N00K Pb02 119.6(7) . . ?
N00F C00L H00L 118.3 . . ?
N00F C00L C18 123.3(10) . . ?
C18 C00L H00L 118.3 . . ?
C00V N00M Pb05 119.5(6) . . ?
C7AA N00M Pb05 120.4(8) . . ?
C7AA N00M C00V 119.7(9) . . ?
C15 N00N Pb02 119.5(7) . . ?
C3AA N00N Pb02 122.1(7) . . ?
C3AA N00N C15 118.4(9) . . ?
N00G C00O C00S 116.8(8) . . ?
N00G C00O C00Y 121.5(9) . . ?
C00Y C00O C00S 121.7(9) . . ?
C00T C00P H00P 121.3 . . ?
C00T C00P C00W 117.4(10) . . ?
C00W C00P H00P 121.3 . . ?
C00S C00Q H00Q 120.6 . . ?
C00T C00Q H00Q 120.6 . . ?
C00T C00Q C00S 118.9(10) . . ?
N00G C00R H00R 118.1 . . ?
N00G C00R C19 123.9(10) . . ?
C19 C00R H00R 118.1 . . ?
N00H C00S C00O 117.3(8) . . ?
N00H C00S C00Q 119.8(9) . . ?
C00Q C00S C00O 122.9(9) . . ?
C00P C00T C00Q 121.2(10) . . ?
C00P C00T H00T 119.4 . . ?
C00Q C00T H00T 119.4 . . ?
N00J C00U C11 117.8(9) . . ?
N00J C00U C3BA 118.9(11) . . ?
C3BA C00U C11 123.4(11) . . ?
N00M C00V C12 117.8(9) . . ?
N00M C00V C14 119.5(11) . . ?
C14 C00V C12 122.7(12) . . ?
N00H C00W C00P 122.3(9) . . ?
N00H C00W C00X 117.6(8) . . ?
C00P C00W C00X 120.1(9) . . ?
N00F C00X C00W 115.4(8) . . ?
N00F C00X C16 121.4(9) . . ?
C16 C00X C00W 123.2(9) . . ?
C00O C00Y H00Y 120.7 . . ?
C0AA C00Y C00O 118.6(10) . . ?
C0AA C00Y H00Y 120.7 . . ?
C15 C00Z H00Z 119.4 . . ?
C1BA C00Z H00Z 119.4 . . ?
C1BA C00Z C15 121.2(13) . . ?
N00K C11 C00U 116.9(9) . . ?
N00K C11 C2BA 121.5(12) . . ?
C2BA C11 C00U 121.6(11) . . ?
N00I C12 C00V 116.3(10) . . ?
N00I C12 C6AA 118.9(11) . . ?
C6AA C12 C00V 124.8(11) . . ?
C18 C13 H13 120.1 . . ?
C16 C13 H13 120.1 . . ?
C16 C13 C18 119.8(10) . . ?
N00N C15 C00Z 119.9(12) . . ?
N00N C15 C4AA 116.4(9) . . ?
C00Z C15 C4AA 123.7(11) . . ?
C3AA C17 H17 120.9 . . ?
C1BA C17 H17 120.9 . . ?
C1BA C17 C3AA 118.3(12) . . ?
C00L C18 C13 117.9(10) . . ?
C00L C18 H18 121.1 . . ?
C13 C18 H18 121.1 . . ?
C00R C19 H19 121.4 . . ?
C0AA C19 C00R 117.2(10) . . ?
C0AA C19 H19 121.4 . . ?
C8AA N10 Pb05 118.2(8) . . ?
C9AA N10 Pb05 122.4(9) . . ?
C9AA N10 C8AA 119.0(11) . . ?
N00K C4AA C15 118.6(9) . . ?
N00K C4AA C20 120.7(12) . . ?
C20 C4AA C15 120.7(11) . . ?
C00Y C0AA H0AA 119.6 . . ?
C19 C0AA C00Y 120.9(10) . . ?
C19 C0AA H0AA 119.6 . . ?
C00V C14 H14 119.9 . . ?
C5BA C14 C00V 120.3(13) . . ?
C5BA C14 H14 119.9 . . ?
C00X C16 H16 120.5 . . ?
C13 C16 C00X 119.0(10) . . ?
C13 C16 H16 120.5 . . ?
C5AA C1AA H1AA 120.9 . . ?
C6BA C1AA H1AA 120.9 . . ?
C6BA C1AA C5AA 118.2(14) . . ?
C7AA C2AA H2AA 120.4 . . ?
C5BA C2AA H2AA 120.4 . . ?
C5BA C2AA C7AA 119.1(13) . . ?
N00N C3AA C17 123.5(12) . . ?
N00N C3AA H3AA 118.2 . . ?
C17 C3AA H3AA 118.2 . . ?
C4AA C20 H20 120.8 . . ?
C1CA C20 C4AA 118.5(13) . . ?
C1CA C20 H20 120.8 . . ?
N00M C7AA C2AA 120.9(12) . . ?
N00M C7AA C8AA 116.0(10) . . ?
C2AA C7AA C8AA 123.1(12) . . ?
N00I C5AA C1AA 123.6(12) . . ?
N00I C5AA H5AA 118.2 . . ?
C1AA C5AA H5AA 118.2 . . ?
C12 C6AA H6AA 119.6 . . ?
C6BA C6AA C12 120.7(13) . . ?
C6BA C6AA H6AA 119.6 . . ?
N10 C8AA C7AA 118.1(10) . . ?
N10 C8AA C4BA 120.6(13) . . ?
C4BA C8AA C7AA 121.3(13) . . ?
C00U C3BA H3BA 119.5 . . ?
C9BA C3BA C00U 121.0(13) . . ?
C9BA C3BA H3BA 119.5 . . ?
C00Z C1BA H1BA 120.7 . . ?
C17 C1BA C00Z 118.6(12) . . ?
C17 C1BA H1BA 120.7 . . ?
C4BA C0BA H0BA 119.4 . . ?
C4BA C0BA C0CA 121.2(15) . . ?
C0CA C0BA H0BA 119.4 . . ?
C11 C2BA H2BA 120.5 . . ?
C1CA C2BA C11 119.1(12) . . ?
C1CA C2BA H2BA 120.5 . . ?
N10 C9AA H9AA 119.2 . . ?
N10 C9AA C0CA 121.6(15) . . ?
C0CA C9AA H9AA 119.2 . . ?
C9BA C8BA H8BA 121.1 . . ?
C9BA C8BA C7BA 117.7(14) . . ?
C7BA C8BA H8BA 121.1 . . ?
C8AA C4BA H4BA 120.6 . . ?
C0BA C4BA C8AA 118.8(15) . . ?
C0BA C4BA H4BA 120.6 . . ?
C14 C5BA H5BA 119.8 . . ?
C2AA C5BA C14 120.4(13) . . ?
C2AA C5BA H5BA 119.8 . . ?
C3BA C9BA H9BA 120.4 . . ?
C8BA C9BA C3BA 119.3(13) . . ?
C8BA C9BA H9BA 120.4 . . ?
N00J C7BA C8BA 124.2(13) . . ?
N00J C7BA H7BA 117.9 . . ?
C8BA C7BA H7BA 117.9 . . ?
C1AA C6BA H6BA 119.9 . . ?
C6AA C6BA C1AA 120.3(14) . . ?
C6AA C6BA H6BA 119.9 . . ?
C20 C1CA H1CA 119.7 . . ?
C2BA C1CA C20 120.6(12) . . ?
C2BA C1CA H1CA 119.7 . . ?
C0BA C0CA C9AA 118.6(16) . . ?
C0BA C0CA H0CA 120.7 . . ?
C9AA C0CA H0CA 120.7 . . ?

_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_exp_130_nipb3pyi-needle
_database_code_depnum_ccdc_archive 'CCDC 1968999'
loop_
_audit_author_name
_audit_author_address
Wenzhe
;Jinan University
China
;
_audit_update_record             
;
2019-11-29 deposited with the CCDC.	2020-02-18 downloaded from the CCDC.
;
_audit_creation_date             2019-10-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I6 Pb2, I4 Pb, 2(C30 H22 N6 Ni)'
_chemical_formula_sum            'C60 H44 I10 N12 Ni2 Pb3'
_chemical_formula_weight         2941.06
_chemical_absolute_configuration ?
_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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   22.3909(6)
_cell_length_b                   8.5089(2)
_cell_length_c                   39.5465(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7534.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12907
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5660
_cell_measurement_theta_min      1.8160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.313
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.51a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             5280
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            31947
_diffrn_reflns_point_group_measured_fraction_full 0.841
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.819
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00 -16.00   0.50   26.00    --   11.62 -60.00  19.00   56
  2  ω    -12.00  19.00   0.50   26.00    --   11.62 -60.00  19.00   62
  3  ω    -25.00   8.00   0.50   26.00    --  -13.11 -99.00 -30.00   66
  4  ω    -26.00  19.00   0.50   26.00    --  -13.11 -99.00 -90.00   90
  5  ω     10.00  63.00   0.50   26.00    --   11.62-125.00-150.00  106
  6  ω    -14.00  12.00   0.50   26.00    --  -13.11 -99.00-180.00   52
  7  ω     11.00  73.00   0.50   26.00    --   11.62  61.00  -3.00  124
  8  ω      4.00  29.00   0.50   26.00    --   11.62-115.00 143.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0180748000
_diffrn_orient_matrix_UB_12      0.0309213000
_diffrn_orient_matrix_UB_13      0.0001373000
_diffrn_orient_matrix_UB_21      0.0576116000
_diffrn_orient_matrix_UB_22      0.0046724000
_diffrn_orient_matrix_UB_23      0.0126974000
_diffrn_orient_matrix_UB_31      0.0574743000
_diffrn_orient_matrix_UB_32      0.0050294000
_diffrn_orient_matrix_UB_33      -0.0126696000
_diffrn_oxdiff_digest_frames     
;
01f08097c621a4aa07d50acd7e3ed00795000253208
;
_diffrn_oxdiff_digest_hkl        
;
019ff1dbb9f59d9351eb4d1bf47bbdd1643537
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.665
_reflns_Friedel_fraction_full    0.683
_reflns_Friedel_fraction_max     0.683
_reflns_number_gt                8032
_reflns_number_total             11161
_reflns_odcompleteness_completeness 98.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.51a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.51a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.51a (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.245
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details 
;
 Flack x determined using 2673 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.381(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         11161
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.046
_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)+(0.0440P)²+54.6590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1140
_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:
 C00W(H00W), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016), C017(H017), C01E(H01E), C01H(H01H),
 C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N),
 C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01V(H01V),
 C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021),
 C022(H022), C023(H023), C024(H024), C025(H025), C026(H026), C027(H027),
 C028(H028), C029(H029), C02A(H02A), C02B(H02B), C17(H17), C19(H19), C29(H29),
 C45(H45)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Pb01 Pb 0.76150(4) 0.23746(12) 0.29232(3) 0.0536(3) Uani 1 1 d . . . . .
Pb02 Pb 0.75971(4) 0.73794(12) 0.29146(3) 0.0528(2) Uani 1 1 d . . . . .
Pb00 Pb 0.31839(6) 1.25627(16) 0.54162(4) 0.0782(3) Uani 1 1 d . . . . .
I004 I 0.73897(8) 0.49434(19) 0.35357(4) 0.0564(4) Uani 1 1 d . . . . .
I005 I 0.66099(7) 0.9879(2) 0.31358(4) 0.0549(4) Uani 1 1 d . . . . .
I006 I 0.85932(7) 0.4903(2) 0.26965(4) 0.0540(4) Uani 1 1 d . . . . .
I007 I 0.78483(8) -0.00537(19) 0.22998(4) 0.0566(4) Uani 1 1 d . . . . .
I008 I 0.84616(8) 0.0008(2) 0.33365(5) 0.0676(5) Uani 1 1 d . . . . .
I009 I 0.67441(8) 0.4992(2) 0.25060(5) 0.0678(5) Uani 1 1 d . . . . .
I00A I 0.39369(10) 1.2910(3) 0.47127(5) 0.0797(6) Uani 1 1 d . . . . .
I0B I 0.37865(10) 1.2052(3) 0.61021(7) 0.0947(7) Uani 1 1 d . . . . .
I0C I 0.25681(11) 0.9517(3) 0.53366(7) 0.1118(9) Uani 1 1 d . . . . .
Ni0D Ni 0.52719(14) 0.7074(3) 0.65465(7) 0.0416(7) Uani 1 1 d . . . . .
Ni0E Ni 0.55086(13) 0.7876(3) 0.43080(7) 0.0387(7) Uani 1 1 d . . . . .
I0F I 0.21470(17) 1.4639(4) 0.55949(7) 0.1498(13) Uani 1 1 d . . . . .
N00G N 0.5344(8) 0.702(2) 0.3821(5) 0.036(4) Uani 1 1 d . . . . .
N00H N 0.4383(8) 0.755(2) 0.6535(5) 0.043(5) Uani 1 1 d . . . . .
N00I N 0.5214(11) 0.480(3) 0.6748(6) 0.063(6) Uani 1 1 d . . . . .
N00J N 0.5879(9) 0.577(2) 0.4483(5) 0.047(5) Uani 1 1 d . . . . .
N00K N 0.5123(8) 0.794(2) 0.7029(5) 0.039(5) Uani 1 1 d . . . . .
N00L N 0.5036(12) 0.646(2) 0.6050(5) 0.059(6) Uani 1 1 d . . . . .
N00M N 0.6133(9) 0.652(2) 0.6568(5) 0.046(5) Uani 1 1 d . . . . .
N00N N 0.4634(8) 0.756(2) 0.4333(5) 0.040(5) Uani 1 1 d . . . . .
C00O C 0.4144(11) 0.807(3) 0.6815(6) 0.047(6) Uani 1 1 d . . . . .
N00P N 0.6367(10) 0.836(3) 0.4271(5) 0.060(6) Uani 1 1 d . . . . .
N00Q N 0.5328(9) 0.861(2) 0.4806(5) 0.046(5) Uani 1 1 d . . . . .
C00R C 0.4750(11) 0.675(3) 0.3770(6) 0.041(6) Uani 1 1 d . . . . .
N00S N 0.5509(13) 1.017(2) 0.4106(6) 0.061(6) Uani 1 1 d . . . . .
N00T N 0.5711(9) 0.913(2) 0.6377(5) 0.048(5) Uani 1 1 d . . . . .
C00U C 0.6542(16) 0.968(4) 0.4136(8) 0.076(10) Uani 1 1 d . . . . .
C00V C 0.4746(12) 0.869(3) 0.4881(6) 0.046(6) Uani 1 1 d . . . . .
C00W C 0.5503(12) 0.801(3) 0.7277(7) 0.058(7) Uani 1 1 d . . . . .
H00W H 0.589860 0.775421 0.723255 0.069 Uiso 1 1 calc R . . . .
C00X C 0.6752(13) 0.722(5) 0.4372(7) 0.073(10) Uani 1 1 d . . . . .
C00Y C 0.4340(11) 0.804(3) 0.4614(8) 0.055(8) Uani 1 1 d . . . . .
C00Z C 0.5351(12) 0.844(3) 0.7610(6) 0.055(7) Uani 1 1 d . . . . .
H00Z H 0.563657 0.850784 0.778048 0.066 Uiso 1 1 calc R . . . .
C010 C 0.5767(17) 0.273(3) 0.7008(8) 0.073(10) Uani 1 1 d . . . . .
H010 H 0.612969 0.225624 0.706023 0.088 Uiso 1 1 calc R . . . .
C011 C 0.4731(15) 0.409(3) 0.6847(8) 0.069(8) Uani 1 1 d . . . . .
H011 H 0.437017 0.455929 0.678804 0.083 Uiso 1 1 calc R . . . .
C012 C 0.6664(17) 1.013(4) 0.6212(9) 0.082(10) Uani 1 1 d . . . . .
H012 H 0.707552 0.999560 0.619575 0.098 Uiso 1 1 calc R . . . .
C013 C 0.5446(13) 1.047(3) 0.6272(6) 0.052(7) Uani 1 1 d . . . . .
H013 H 0.503347 1.058531 0.628748 0.063 Uiso 1 1 calc R . . . .
C014 C 0.589(2) 0.322(4) 0.4739(8) 0.092(13) Uani 1 1 d . . . . .
H014 H 0.566993 0.236358 0.481629 0.111 Uiso 1 1 calc R . . . .
C015 C 0.640(2) 1.145(5) 0.6114(9) 0.102(14) Uani 1 1 d . . . . .
H015 H 0.663190 1.224712 0.602268 0.123 Uiso 1 1 calc R . . . .
C016 C 0.5714(12) 0.688(3) 0.3565(6) 0.051(6) Uani 1 1 d . . . . .
H016 H 0.611498 0.711151 0.360010 0.061 Uiso 1 1 calc R . . . .
C017 C 0.3417(12) 0.726(3) 0.4355(8) 0.065(8) Uani 1 1 d . . . . .
H017 H 0.300491 0.713971 0.436418 0.079 Uiso 1 1 calc R . . . .
C018 C 0.4541(11) 0.825(3) 0.7099(6) 0.049(7) Uani 1 1 d . . . . .
C019 C 0.6303(13) 0.897(3) 0.6337(7) 0.057(7) Uani 1 1 d . . . . .
C01A C 0.6260(13) 0.510(3) 0.6710(7) 0.058(8) Uani 1 1 d . . . . .
C01B C 0.4086(15) 0.718(4) 0.6263(7) 0.070(10) Uani 1 1 d . . . . .
C01C C 0.5758(15) 0.416(3) 0.6821(7) 0.065(8) Uani 1 1 d . . . . .
C01D C 0.4343(11) 0.703(3) 0.4061(6) 0.045(6) Uani 1 1 d . . . . .
C01E C 0.4961(19) 0.978(4) 0.5410(9) 0.089(11) Uani 1 1 d . . . . .
H01E H 0.483912 1.017890 0.561851 0.107 Uiso 1 1 calc R . . . .
C01F C 0.4455(16) 0.660(3) 0.5986(8) 0.072(10) Uani 1 1 d . . . . .
C01G C 0.604(2) 1.071(3) 0.4035(7) 0.077(11) Uani 1 1 d . . . . .
C01H C 0.7533(17) 0.891(8) 0.4200(13) 0.15(3) Uani 1 1 d . . . . .
H01H H 0.793885 0.911376 0.417443 0.178 Uiso 1 1 calc R . . . .
C01I C 0.3724(14) 0.789(3) 0.4630(8) 0.067(8) Uani 1 1 d . . . . .
H01I H 0.351782 0.821552 0.482230 0.081 Uiso 1 1 calc R . . . .
C01J C 0.5419(18) 0.587(3) 0.5823(7) 0.093(11) Uani 1 1 d . . . . .
H01J H 0.582104 0.575443 0.587663 0.111 Uiso 1 1 calc R . . . .
C01K C 0.5552(13) 0.968(3) 0.5343(7) 0.060(7) Uani 1 1 d . . . . .
H01K H 0.583921 1.001290 0.549726 0.072 Uiso 1 1 calc R . . . .
C01L C 0.525(2) 0.206(4) 0.7112(9) 0.093(12) Uani 1 1 d . . . . .
H01L H 0.526808 0.114829 0.724070 0.111 Uiso 1 1 calc R . . . .
C01M C 0.5701(12) 0.909(3) 0.5043(6) 0.055(7) Uani 1 1 d . . . . .
H01M H 0.610640 0.901065 0.499594 0.066 Uiso 1 1 calc R . . . .
C01N C 0.7264(15) 0.568(5) 0.6644(9) 0.089(11) Uani 1 1 d . . . . .
H01N H 0.766442 0.541311 0.666803 0.106 Uiso 1 1 calc R . . . .
C01O C 0.4367(13) 0.865(3) 0.7413(7) 0.067(8) Uani 1 1 d . . . . .
H01O H 0.396653 0.884974 0.745661 0.080 Uiso 1 1 calc R . . . .
C01P C 0.714(2) 0.994(6) 0.4104(10) 0.124(19) Uani 1 1 d . . . . .
H01P H 0.727307 1.087573 0.401009 0.148 Uiso 1 1 calc R . . . .
C01Q C 0.4529(14) 0.931(3) 0.5178(7) 0.069(9) Uani 1 1 d . . . . .
H01Q H 0.412238 0.941478 0.521998 0.083 Uiso 1 1 calc R . . . .
C01R C 0.7141(14) 0.713(4) 0.6501(8) 0.078(10) Uani 1 1 d . . . . .
H01R H 0.743685 0.782343 0.642790 0.093 Uiso 1 1 calc R . . . .
C01S C 0.608(2) 1.215(4) 0.3850(9) 0.113(16) Uani 1 1 d . . . . .
H01S H 0.644867 1.252325 0.378529 0.136 Uiso 1 1 calc R . . . .
C01T C 0.6539(12) 0.746(4) 0.6475(7) 0.060(8) Uani 1 1 d . . . . .
C01U C 0.6492(13) 0.580(4) 0.4498(6) 0.060(7) Uani 1 1 d . . . . .
C01V C 0.578(2) 1.167(3) 0.6143(7) 0.081(11) Uani 1 1 d . . . . .
H01V H 0.560917 1.260645 0.607593 0.097 Uiso 1 1 calc R . . . .
C01W C 0.3730(11) 0.682(3) 0.4064(7) 0.065(8) Uani 1 1 d . . . . .
H01W H 0.353332 0.639177 0.387803 0.078 Uiso 1 1 calc R . . . .
C01X C 0.4955(15) 0.611(4) 0.3185(8) 0.083(10) Uani 1 1 d . . . . .
H01X H 0.482346 0.582682 0.297086 0.099 Uiso 1 1 calc R . . . .
C01Y C 0.462(3) 0.553(5) 0.5427(10) 0.12(2) Uani 1 1 d . . . . .
H01Y H 0.446970 0.519916 0.521918 0.149 Uiso 1 1 calc R . . . .
C01Z C 0.4778(15) 0.876(4) 0.7668(8) 0.081(9) Uani 1 1 d . . . . .
H01Z H 0.465599 0.904896 0.788403 0.098 Uiso 1 1 calc R . . . .
C020 C 0.7345(17) 0.752(5) 0.4339(9) 0.100(12) Uani 1 1 d . . . . .
H020 H 0.762379 0.677962 0.441076 0.120 Uiso 1 1 calc R . . . .
C021 C 0.6839(18) 0.459(5) 0.6758(9) 0.093(11) Uani 1 1 d . . . . .
H021 H 0.693738 0.362423 0.685479 0.111 Uiso 1 1 calc R . . . .
C022 C 0.3516(12) 0.832(3) 0.6821(9) 0.076(9) Uani 1 1 d . . . . .
H022 H 0.332052 0.867856 0.701421 0.091 Uiso 1 1 calc R . . . .
C023 C 0.470(2) 0.267(4) 0.7035(9) 0.095(11) Uani 1 1 d . . . . .
H023 H 0.434273 0.220702 0.709885 0.114 Uiso 1 1 calc R . . . .
C024 C 0.3222(13) 0.802(4) 0.6533(10) 0.082(10) Uani 1 1 d . . . . .
H024 H 0.281456 0.823210 0.653035 0.099 Uiso 1 1 calc R . . . .
C025 C 0.646(3) 0.324(6) 0.4767(10) 0.13(2) Uani 1 1 d . . . . .
H025 H 0.666133 0.239430 0.486539 0.156 Uiso 1 1 calc R . . . .
C026 C 0.5542(13) 0.640(3) 0.3251(7) 0.065(8) Uani 1 1 d . . . . .
H026 H 0.582505 0.628008 0.308097 0.078 Uiso 1 1 calc R . . . .
C027 C 0.5603(14) 0.453(3) 0.4589(7) 0.064(8) Uani 1 1 d . . . . .
H027 H 0.518961 0.449096 0.456520 0.077 Uiso 1 1 calc R . . . .
C028 C 0.3462(17) 0.744(4) 0.6246(9) 0.092(13) Uani 1 1 d . . . . .
H028 H 0.323659 0.722345 0.605401 0.110 Uiso 1 1 calc R . . . .
C029 C 0.4555(12) 0.625(3) 0.3464(7) 0.071(8) Uani 1 1 d . . . . .
H029 H 0.415395 0.600609 0.343444 0.085 Uiso 1 1 calc R . . . .
C02A C 0.5023(19) 1.097(4) 0.4018(8) 0.095(12) Uani 1 1 d . . . . .
H02A H 0.464760 1.058370 0.407428 0.114 Uiso 1 1 calc R . . . .
C02B C 0.6789(19) 0.453(6) 0.4647(10) 0.114(15) Uani 1 1 d . . . . .
H02B H 0.720258 0.454713 0.466671 0.137 Uiso 1 1 calc R . . . .
C17 C 0.520(2) 0.542(4) 0.5492(9) 0.110(15) Uani 1 1 d . . . . .
H17 H 0.545883 0.504825 0.532764 0.132 Uiso 1 1 calc R . . . .
C19 C 0.4236(18) 0.615(4) 0.5674(9) 0.099(12) Uani 1 1 d . . . . .
H19 H 0.383132 0.625397 0.562784 0.118 Uiso 1 1 calc R . . . .
C29 C 0.561(4) 1.296(5) 0.3770(13) 0.19(4) Uani 1 1 d . . . . .
H29 H 0.564049 1.393082 0.366397 0.230 Uiso 1 1 calc R . . . .
C45 C 0.507(3) 1.233(5) 0.3846(12) 0.16(3) Uani 1 1 d . . . . .
H45 H 0.472911 1.285528 0.377894 0.187 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
Pb01 I004 3.3014(19) . ?
Pb01 I005 3.2061(19) 1_545 ?
Pb01 I006 3.1986(19) . ?
Pb01 I007 3.259(2) . ?
Pb01 I008 3.212(2) . ?
Pb01 I009 3.389(2) . ?
Pb02 I004 3.247(2) . ?
Pb02 I005 3.1898(19) . ?
Pb02 I006 3.1870(19) . ?
Pb02 I007 3.316(2) 1_565 ?
Pb02 I008 3.396(2) 1_565 ?
Pb02 I009 3.223(2) . ?
Pb00 I00A 3.267(3) . ?
Pb00 I0B 3.060(3) . ?
Pb00 I0C 2.952(3) . ?
Pb00 I0F 3.002(3) . ?
Ni0D N00H 2.031(19) . ?
Ni0D N00I 2.09(2) . ?
Ni0D N00K 2.07(2) . ?
Ni0D N00L 2.10(2) . ?
Ni0D N00M 1.988(19) . ?
Ni0D N00T 2.12(2) . ?
Ni0E N00G 2.093(19) . ?
Ni0E N00J 2.09(2) . ?
Ni0E N00N 1.977(18) . ?
Ni0E N00P 1.97(2) . ?
Ni0E N00Q 2.107(19) . ?
Ni0E N00S 2.11(2) . ?
N00G C00R 1.36(3) . ?
N00G C016 1.31(3) . ?
N00H C00O 1.31(3) . ?
N00H C01B 1.30(3) . ?
N00I C011 1.30(3) . ?
N00I C01C 1.37(3) . ?
N00J C01U 1.37(3) . ?
N00J C027 1.29(3) . ?
N00K C00W 1.30(3) . ?
N00K C018 1.36(3) . ?
N00L C01F 1.33(3) . ?
N00L C01J 1.34(4) . ?
N00M C01A 1.36(3) . ?
N00M C01T 1.27(3) . ?
N00N C00Y 1.35(3) . ?
N00N C01D 1.34(3) . ?
C00O C018 1.44(3) . ?
C00O C022 1.42(3) . ?
N00P C00U 1.31(4) . ?
N00P C00X 1.35(4) . ?
N00Q C00V 1.34(3) . ?
N00Q C01M 1.32(3) . ?
C00R C01D 1.49(3) . ?
C00R C029 1.35(3) . ?
N00S C01G 1.31(4) . ?
N00S C02A 1.33(4) . ?
N00T C013 1.35(3) . ?
N00T C019 1.34(3) . ?
C00U C01G 1.47(5) . ?
C00U C01P 1.36(5) . ?
C00V C00Y 1.50(3) . ?
C00V C01Q 1.38(3) . ?
C00W C00Z 1.41(3) . ?
C00X C01U 1.43(4) . ?
C00X C020 1.36(4) . ?
C00Y C01I 1.39(3) . ?
C00Z C01Z 1.33(4) . ?
C010 C01C 1.42(4) . ?
C010 C01L 1.35(5) . ?
C011 C023 1.42(4) . ?
C012 C015 1.33(5) . ?
C012 C019 1.37(4) . ?
C013 C01V 1.37(4) . ?
C014 C025 1.29(6) . ?
C014 C027 1.42(4) . ?
C015 C01V 1.39(5) . ?
C016 C026 1.36(3) . ?
C017 C01I 1.40(4) . ?
C017 C01W 1.40(4) . ?
C018 C01O 1.34(3) . ?
C019 C01T 1.49(4) . ?
C01A C01C 1.45(4) . ?
C01A C021 1.38(4) . ?
C01B C01F 1.46(4) . ?
C01B C028 1.42(5) . ?
C01D C01W 1.38(3) . ?
C01E C01K 1.35(4) . ?
C01E C01Q 1.39(5) . ?
C01F C19 1.38(4) . ?
C01G C01S 1.43(4) . ?
C01H C01P 1.29(7) . ?
C01H C020 1.37(6) . ?
C01J C17 1.45(5) . ?
C01K C01M 1.33(3) . ?
C01L C023 1.37(5) . ?
C01N C01R 1.39(4) . ?
C01N C021 1.41(5) . ?
C01O C01Z 1.37(4) . ?
C01R C01T 1.38(4) . ?
C01S C29 1.29(7) . ?
C01U C02B 1.40(5) . ?
C01X C026 1.36(4) . ?
C01X C029 1.42(4) . ?
C01Y C17 1.32(5) . ?
C01Y C19 1.41(5) . ?
C022 C024 1.34(4) . ?
C024 C028 1.35(5) . ?
C025 C02B 1.40(6) . ?
C02A C45 1.35(5) . ?
C29 C45 1.34(9) . ?

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
I004 Pb01 I009 80.46(5) . . ?
I005 Pb01 I004 97.98(5) 1_545 . ?
I005 Pb01 I007 83.74(5) 1_545 . ?
I005 Pb01 I008 82.28(5) 1_545 . ?
I005 Pb01 I009 99.15(5) 1_545 . ?
I006 Pb01 I004 82.24(5) . . ?
I006 Pb01 I005 178.45(6) . 1_545 ?
I006 Pb01 I007 96.01(5) . . ?
I006 Pb01 I008 99.22(5) . . ?
I006 Pb01 I009 79.37(5) . . ?
I007 Pb01 I004 177.88(6) . . ?
I007 Pb01 I009 98.08(5) . . ?
I008 Pb01 I004 97.57(5) . . ?
I008 Pb01 I007 83.86(5) . . ?
I008 Pb01 I009 177.69(6) . . ?
I004 Pb02 I007 177.67(6) . 1_565 ?
I004 Pb02 I008 97.49(6) . 1_565 ?
I005 Pb02 I004 96.84(5) . . ?
I005 Pb02 I007 83.07(5) . 1_565 ?
I005 Pb02 I008 79.69(5) . 1_565 ?
I005 Pb02 I009 98.46(5) . . ?
I006 Pb02 I004 83.27(5) . . ?
I006 Pb02 I005 179.45(7) . . ?
I006 Pb02 I007 96.79(5) . 1_565 ?
I006 Pb02 I008 99.76(5) . 1_565 ?
I006 Pb02 I009 82.09(5) . . ?
I007 Pb02 I008 80.20(5) 1_565 1_565 ?
I009 Pb02 I004 83.81(5) . . ?
I009 Pb02 I007 98.51(6) . 1_565 ?
I009 Pb02 I008 177.84(6) . 1_565 ?
I0B Pb00 I00A 122.69(7) . . ?
I0C Pb00 I00A 103.27(7) . . ?
I0C Pb00 I0B 100.14(9) . . ?
I0C Pb00 I0F 100.40(10) . . ?
I0F Pb00 I00A 123.12(9) . . ?
I0F Pb00 I0B 102.47(9) . . ?
Pb02 I004 Pb01 81.13(5) . . ?
Pb02 I005 Pb01 83.30(5) . 1_565 ?
Pb02 I006 Pb01 83.66(5) . . ?
Pb01 I007 Pb02 80.55(5) . 1_545 ?
Pb01 I008 Pb02 80.01(5) . 1_545 ?
Pb02 I009 Pb01 80.16(5) . . ?
N00H Ni0D N00I 97.5(8) . . ?
N00H Ni0D N00K 78.1(8) . . ?
N00H Ni0D N00L 77.4(9) . . ?
N00H Ni0D N00T 106.5(7) . . ?
N00I Ni0D N00L 96.3(8) . . ?
N00I Ni0D N00T 155.8(9) . . ?
N00K Ni0D N00I 88.2(8) . . ?
N00K Ni0D N00L 155.4(9) . . ?
N00K Ni0D N00T 94.1(7) . . ?
N00L Ni0D N00T 91.6(8) . . ?
N00M Ni0D N00H 177.4(8) . . ?
N00M Ni0D N00I 79.9(9) . . ?
N00M Ni0D N00K 101.6(8) . . ?
N00M Ni0D N00L 103.0(9) . . ?
N00M Ni0D N00T 76.1(8) . . ?
N00G Ni0E N00J 94.4(7) . . ?
N00G Ni0E N00Q 158.6(8) . . ?
N00G Ni0E N00S 88.4(8) . . ?
N00J Ni0E N00Q 91.3(7) . . ?
N00J Ni0E N00S 156.6(10) . . ?
N00N Ni0E N00G 79.9(8) . . ?
N00N Ni0E N00J 105.1(8) . . ?
N00N Ni0E N00Q 78.6(8) . . ?
N00N Ni0E N00S 98.3(9) . . ?
N00P Ni0E N00G 100.1(8) . . ?
N00P Ni0E N00J 79.4(10) . . ?
N00P Ni0E N00N 175.5(10) . . ?
N00P Ni0E N00Q 101.2(8) . . ?
N00P Ni0E N00S 77.2(11) . . ?
N00Q Ni0E N00S 94.5(8) . . ?
C00R N00G Ni0E 111.5(14) . . ?
C016 N00G Ni0E 129.1(16) . . ?
C016 N00G C00R 119(2) . . ?
C00O N00H Ni0D 116.6(16) . . ?
C01B N00H Ni0D 118(2) . . ?
C01B N00H C00O 125(3) . . ?
C011 N00I Ni0D 127(2) . . ?
C011 N00I C01C 119(3) . . ?
C01C N00I Ni0D 113(2) . . ?
C01U N00J Ni0E 113.0(19) . . ?
C027 N00J Ni0E 128.1(18) . . ?
C027 N00J C01U 119(3) . . ?
C00W N00K Ni0D 127.3(18) . . ?
C00W N00K C018 118(2) . . ?
C018 N00K Ni0D 114.3(15) . . ?
C01F N00L Ni0D 114(2) . . ?
C01F N00L C01J 122(3) . . ?
C01J N00L Ni0D 124(2) . . ?
C01A N00M Ni0D 115.5(18) . . ?
C01T N00M Ni0D 122.1(19) . . ?
C01T N00M C01A 122(2) . . ?
C00Y N00N Ni0E 118.9(17) . . ?
C01D N00N Ni0E 119.3(16) . . ?
C01D N00N C00Y 122(2) . . ?
N00H C00O C018 116(2) . . ?
N00H C00O C022 118(2) . . ?
C022 C00O C018 126(3) . . ?
C00U N00P Ni0E 120(2) . . ?
C00U N00P C00X 123(3) . . ?
C00X N00P Ni0E 117(2) . . ?
C00V N00Q Ni0E 114.0(16) . . ?
C01M N00Q Ni0E 129.4(18) . . ?
C01M N00Q C00V 116(2) . . ?
N00G C00R C01D 117(2) . . ?
C029 C00R N00G 120(2) . . ?
C029 C00R C01D 123(2) . . ?
C01G N00S Ni0E 114(2) . . ?
C01G N00S C02A 121(3) . . ?
C02A N00S Ni0E 125(2) . . ?
C013 N00T Ni0D 126.3(18) . . ?
C019 N00T Ni0D 114.1(17) . . ?
C019 N00T C013 119(2) . . ?
N00P C00U C01G 113(3) . . ?
N00P C00U C01P 118(4) . . ?
C01P C00U C01G 129(4) . . ?
N00Q C00V C00Y 115(2) . . ?
N00Q C00V C01Q 123(3) . . ?
C01Q C00V C00Y 122(3) . . ?
N00K C00W C00Z 124(3) . . ?
N00P C00X C01U 116(3) . . ?
N00P C00X C020 118(4) . . ?
C020 C00X C01U 126(4) . . ?
N00N C00Y C00V 113(2) . . ?
N00N C00Y C01I 120(3) . . ?
C01I C00Y C00V 127(3) . . ?
C01Z C00Z C00W 117(3) . . ?
C01L C010 C01C 120(3) . . ?
N00I C011 C023 126(3) . . ?
C015 C012 C019 117(4) . . ?
N00T C013 C01V 120(3) . . ?
C025 C014 C027 119(4) . . ?
C012 C015 C01V 122(4) . . ?
N00G C016 C026 123(3) . . ?
C01I C017 C01W 120(3) . . ?
N00K C018 C00O 114(2) . . ?
C01O C018 N00K 121(2) . . ?
C01O C018 C00O 125(2) . . ?
N00T C019 C012 123(3) . . ?
N00T C019 C01T 113(2) . . ?
C012 C019 C01T 123(3) . . ?
N00M C01A C01C 117(2) . . ?
N00M C01A C021 122(3) . . ?
C021 C01A C01C 121(3) . . ?
N00H C01B C01F 114(3) . . ?
N00H C01B C028 120(3) . . ?
C028 C01B C01F 125(3) . . ?
N00I C01C C010 118(3) . . ?
N00I C01C C01A 114(3) . . ?
C010 C01C C01A 128(3) . . ?
N00N C01D C00R 112(2) . . ?
N00N C01D C01W 122(2) . . ?
C01W C01D C00R 126(2) . . ?
C01K C01E C01Q 122(3) . . ?
N00L C01F C01B 116(2) . . ?
N00L C01F C19 119(4) . . ?
C19 C01F C01B 124(3) . . ?
N00S C01G C00U 115(3) . . ?
N00S C01G C01S 117(4) . . ?
C01S C01G C00U 127(4) . . ?
C01P C01H C020 119(4) . . ?
C00Y C01I C017 119(3) . . ?
N00L C01J C17 119(4) . . ?
C01M C01K C01E 116(3) . . ?
C010 C01L C023 123(3) . . ?
N00Q C01M C01K 126(3) . . ?
C01R C01N C021 126(3) . . ?
C018 C01O C01Z 120(3) . . ?
C01H C01P C00U 122(5) . . ?
C00V C01Q C01E 115(3) . . ?
C01T C01R C01N 114(3) . . ?
C29 C01S C01G 123(5) . . ?
N00M C01T C019 113(2) . . ?
N00M C01T C01R 123(3) . . ?
C01R C01T C019 123(3) . . ?
N00J C01U C00X 114(3) . . ?
N00J C01U C02B 118(3) . . ?
C02B C01U C00X 127(4) . . ?
C013 C01V C015 119(3) . . ?
C01D C01W C017 118(3) . . ?
C026 C01X C029 116(3) . . ?
C17 C01Y C19 119(4) . . ?
C00Z C01Z C01O 120(3) . . ?
C00X C020 C01H 120(4) . . ?
C01A C021 C01N 113(4) . . ?
C024 C022 C00O 116(3) . . ?
C01L C023 C011 113(4) . . ?
C022 C024 C028 126(3) . . ?
C014 C025 C02B 120(4) . . ?
C016 C026 C01X 120(3) . . ?
N00J C027 C014 124(3) . . ?
C024 C028 C01B 114(3) . . ?
C00R C029 C01X 121(3) . . ?
N00S C02A C45 120(4) . . ?
C01U C02B C025 120(4) . . ?
C01Y C17 C01J 119(4) . . ?
C01F C19 C01Y 121(4) . . ?
C01S C29 C45 117(4) . . ?
C29 C45 C02A 122(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.688
_oxdiff_exptl_absorpt_empirical_full_min 0.746
