data_TJU-59(Cl)-Co(tpy)2
_audit_creation_date               2025-02-13
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C44 H28 Cl4 Co N6 O4 Pb2'
_chemical_formula_sum              'C44 H28 Cl4 Co N6 O4 Pb2'
_chemical_formula_weight           1319.83
_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'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 '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                     12.706(6)
_cell_length_b                     17.590(8)
_cell_length_c                     19.196(9)
_cell_angle_alpha                  90
_cell_angle_beta                   94.703(18)
_cell_angle_gamma                  90
_cell_volume                       4276(3)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      8822
_cell_measurement_temperature      283.00
_cell_measurement_theta_max        24.60
_cell_measurement_theta_min        2.77
_shelx_estimated_absorpt_T_max     0.482
_shelx_estimated_absorpt_T_min     0.403
_exptl_absorpt_coefficient_mu      8.541
_exptl_absorpt_correction_T_max    0.7451
_exptl_absorpt_correction_T_min    0.5600
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1119 before and 0.0748 after correction.
The Ratio of minimum to maximum transmission is 0.7516.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'metallic light brown'
_exptl_crystal_colour_lustre       metallic
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      brown
_exptl_crystal_density_diffrn      2.050
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               2500
_exptl_crystal_size_max            0.13
_exptl_crystal_size_mid            0.11
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1574
_diffrn_reflns_av_unetI/netI       0.0478
_diffrn_reflns_Laue_measured_fraction_full  0.995
_diffrn_reflns_Laue_measured_fraction_max  0.995
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         20
_diffrn_reflns_limit_k_min         -20
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              91962
_diffrn_reflns_point_group_measured_fraction_full  0.995
_diffrn_reflns_point_group_measured_fraction_max  0.995
_diffrn_reflns_theta_full          24.631
_diffrn_reflns_theta_max           24.631
_diffrn_reflns_theta_min           2.549
_diffrn_ambient_temperature        283.00
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.995
_diffrn_measured_fraction_theta_max  0.995
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_diffrn_source_current             30.0
_diffrn_source_power               1.5
_diffrn_source_voltage             50.0
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  5734
_reflns_number_total               7195
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           2.915
_refine_diff_density_min           -4.868
_refine_diff_density_rms           0.283
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.042
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       550
_refine_ls_number_reflns           7195
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0813
_refine_ls_R_factor_gt             0.0667
_refine_ls_restrained_S_all        1.042
_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)+(0.1414P)²+44.4618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2056
_refine_ls_wR_factor_ref           0.2173
_refine_special_details            ?
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00N(H00N), C00O(H00O), C00Q(H00Q), C00S(H00S), C00U(H00U),
 C00V(H00V), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012),
 C013(H013), C017(H017), C018(H018), C01B(H01B), C01C(H01C), C01D(H01D),
 C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01J(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O)
;
_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 0.55792(4) 1.44709(2) 0.28095(3) 0.0394(2) Uani 1 1 d . . . . .
 Pb Pb 0.83232(6) 0.01575(4) 0.68241(4) 0.0724(3) Uani 1 1 d . . . . .
 Co03 Co 0.75981(12) 0.74096(8) 0.50008(8) 0.0264(3) Uani 1 1 d . . . . .
 Cl04 Cl 0.3467(3) 1.44472(19) 0.2889(2) 0.0533(9) Uani 1 1 d . . . . .
 Cl05 Cl 0.5631(4) 1.4143(2) 0.14626(18) 0.0587(10) Uani 1 1 d . . . . .
 Cl06 Cl 0.7971(4) 0.0104(3) 0.8178(3) 0.0839(15) Uani 1 1 d . . . . .
 Cl07 Cl 1.0321(4) -0.0135(3) 0.7095(4) 0.0947(18) Uani 1 1 d . . . . .
 O008 O 0.5899(9) 1.3196(5) 0.2925(5) 0.049(2) Uani 1 1 d . . . . .
 N009 N 0.6910(7) 0.7753(5) 0.5868(5) 0.029(2) Uani 1 1 d . . . . .
 O00A O 0.5794(9) 1.3568(5) 0.4020(5) 0.053(3) Uani 1 1 d . . . . .
 N00B N 0.7781(7) 0.6347(5) 0.5227(5) 0.027(2) Uani 1 1 d . . . . .
 N00C N 0.8242(8) 0.7434(5) 0.4056(5) 0.031(2) Uani 1 1 d . . . . .
 N00D N 0.6217(8) 0.6948(5) 0.4492(5) 0.030(2) Uani 1 1 d . . . . .
 N00E N 0.7372(7) 0.8446(5) 0.4779(5) 0.028(2) Uani 1 1 d . . . . .
 N00F N 0.9093(8) 0.7440(5) 0.5591(5) 0.032(2) Uani 1 1 d . . . . .
 C00G C 0.6160(9) 0.6160(6) 0.4549(6) 0.028(2) Uani 1 1 d . . . . .
 O00H O 0.8496(10) 0.1482(6) 0.7013(6) 0.068(3) Uani 1 1 d . . . . .
 C00I C 0.7058(9) 0.5830(6) 0.4974(6) 0.028(2) Uani 1 1 d . . . . .
 C00J C 0.6635(9) 0.8503(6) 0.5865(6) 0.028(2) Uani 1 1 d . . . . .
 C00K C 0.6721(10) 1.0987(7) 0.3501(6) 0.035(3) Uani 1 1 d . . . . .
 H00K H 0.691185 1.064026 0.316787 0.042 Uiso 1 1 calc R U . . .
 C00L C 0.8188(9) 0.8128(6) 0.3739(6) 0.030(2) Uani 1 1 d . . . . .
 C00M C 0.6861(9) 0.8895(6) 0.5204(6) 0.027(2) Uani 1 1 d . . . . .
 C00N C 0.6644(9) 0.9648(6) 0.5033(6) 0.027(2) Uani 1 1 d . . . . .
 H00N H 0.630998 0.995552 0.534170 0.032 Uiso 1 1 calc R U . . .
 C00O C 0.4520(10) 0.6142(8) 0.3819(7) 0.040(3) Uani 1 1 d . . . . .
 H00O H 0.396555 0.587308 0.358791 0.048 Uiso 1 1 calc R U . . .
 C00P C 0.8647(9) 0.6109(6) 0.5644(6) 0.029(2) Uani 1 1 d . . . . .
 C00Q C 0.7184(9) 0.5063(6) 0.5140(6) 0.029(2) Uani 1 1 d . . . . .
 H00Q H 0.668572 0.471151 0.496161 0.035 Uiso 1 1 calc R U . . .
 C00R C 0.7684(9) 0.8724(7) 0.4158(6) 0.029(2) Uani 1 1 d . . . . .
 C00S C 0.5453(11) 0.7299(7) 0.4096(7) 0.039(3) Uani 1 1 d . . . . .
 H00S H 0.550278 0.782233 0.403810 0.047 Uiso 1 1 calc R U . . .
 C00T C 0.6682(9) 1.0747(6) 0.4179(6) 0.026(2) Uani 1 1 d . . . . .
 C00U C 0.4572(10) 0.6919(8) 0.3759(7) 0.043(3) Uani 1 1 d . . . . .
 H00U H 0.404104 0.718856 0.350319 0.052 Uiso 1 1 calc R U . . .
 C00V C 0.6749(10) 0.7346(7) 0.6443(6) 0.035(3) Uani 1 1 d . . . . .
 H00V H 0.689395 0.682749 0.644209 0.042 Uiso 1 1 calc R U . . .
 C00W C 0.9405(9) 0.6740(7) 0.5840(6) 0.031(2) Uani 1 1 d . . . . .
 C00X C 0.5305(10) 0.5764(7) 0.4227(6) 0.034(3) Uani 1 1 d . . . . .
 H00X H 0.525854 0.524105 0.428715 0.041 Uiso 1 1 calc R U . . .
 C00Y C 0.8796(10) 0.5371(7) 0.5841(6) 0.033(3) Uani 1 1 d . . . . .
 H00Y H 0.937027 0.523011 0.614583 0.039 Uiso 1 1 calc R U . . .
 C00Z C 0.8321(11) 0.3816(7) 0.6477(7) 0.041(3) Uani 1 1 d . . . . .
 H00Z H 0.836407 0.419408 0.681721 0.049 Uiso 1 1 calc R U . . .
 C010 C 0.5962(11) 1.3075(8) 0.3570(7) 0.041(3) Uani 1 1 d . . . . .
 C011 C 0.6375(11) 0.7663(8) 0.7041(7) 0.042(3) Uani 1 1 d . . . . .
 H011 H 0.631384 0.737375 0.744176 0.050 Uiso 1 1 calc R U . . .
 C012 C 0.7493(10) 0.9466(6) 0.3976(6) 0.030(3) Uani 1 1 d . . . . .
 H012 H 0.774264 0.965383 0.356781 0.036 Uiso 1 1 calc R U . . .
 C013 C 0.6211(11) 0.8836(7) 0.6432(6) 0.039(3) Uani 1 1 d . . . . .
 H013 H 0.600194 0.934249 0.641302 0.047 Uiso 1 1 calc R U . . .
 C014 C 0.6929(9) 0.9950(6) 0.4393(6) 0.028(2) Uani 1 1 d . . . . .
 C015 C 0.8173(9) 0.4008(6) 0.5788(6) 0.033(3) Uani 1 1 d . . . . .
 O016 O 0.8551(13) 0.1176(6) 0.5898(8) 0.088(4) Uani 1 1 d . . . . .
 C017 C 0.6486(10) 1.1731(7) 0.3294(6) 0.034(3) Uani 1 1 d . . . . .
 H017 H 0.651858 1.187207 0.282969 0.041 Uiso 1 1 calc R U . . .
 C018 C 0.6100(11) 0.8417(7) 0.7017(7) 0.041(3) Uani 1 1 d . . . . .
 H018 H 0.583577 0.864377 0.740399 0.050 Uiso 1 1 calc R U . . .
 C019 C 0.6198(9) 1.2272(6) 0.3786(6) 0.031(2) Uani 1 1 d . . . . .
 C01A C 0.8052(10) 0.4821(7) 0.5570(6) 0.034(3) Uani 1 1 d . . . . .
 C01B C 0.8580(11) 0.8257(8) 0.3085(7) 0.042(3) Uani 1 1 d . . . . .
 H01B H 0.858093 0.873820 0.288413 0.050 Uiso 1 1 calc R U . . .
 C01C C 0.8410(10) 0.3043(7) 0.6677(7) 0.044(3) Uani 1 1 d . . . . .
 H01C H 0.848294 0.290975 0.714782 0.053 Uiso 1 1 calc R U . . .
 C01D C 0.9005(11) 0.6937(8) 0.3062(8) 0.049(4) Uani 1 1 d . . . . .
 H01D H 0.928352 0.652314 0.283813 0.059 Uiso 1 1 calc R U . . .
 C01E C 0.8967(11) 0.7622(8) 0.2757(7) 0.046(3) Uani 1 1 d . . . . .
 H01E H 0.920582 0.767467 0.231392 0.056 Uiso 1 1 calc R U . . .
 C01F C 0.8632(10) 0.6850(7) 0.3703(7) 0.042(3) Uani 1 1 d . . . . .
 H01F H 0.864790 0.636919 0.390444 0.050 Uiso 1 1 calc R U . . .
 C01G C 0.6375(11) 1.1279(7) 0.4684(6) 0.036(3) Uani 1 1 d . . . . .
 H01G H 0.633031 1.112475 0.514389 0.043 Uiso 1 1 calc R U . . .
 C01H C 1.0354(10) 0.6642(8) 0.6263(7) 0.044(3) Uani 1 1 d . . . . .
 H01H H 1.054346 0.616257 0.643523 0.052 Uiso 1 1 calc R U . . .
 C01I C 0.8388(11) 0.2496(7) 0.6175(7) 0.040(3) Uani 1 1 d . . . . .
 C01J C 0.9737(11) 0.8022(8) 0.5763(8) 0.048(3) Uani 1 1 d . . . . .
 H01J H 0.954263 0.850061 0.559209 0.057 Uiso 1 1 calc R U . . .
 C01K C 0.6138(11) 1.2035(7) 0.4493(7) 0.039(3) Uani 1 1 d . . . . .
 H01K H 0.594335 1.237974 0.482649 0.047 Uiso 1 1 calc R U . . .
 C01L C 1.0994(10) 0.7252(9) 0.6420(7) 0.046(3) Uani 1 1 d . . . . .
 H01L H 1.163542 0.719316 0.668502 0.055 Uiso 1 1 calc R U . . .
 C01M C 1.0665(11) 0.7959(9) 0.6174(8) 0.052(4) Uani 1 1 d . . . . .
 H01M H 1.107055 0.838884 0.628666 0.063 Uiso 1 1 calc R U . . .
 C01N C 0.8247(12) 0.2699(8) 0.5488(8) 0.052(4) Uani 1 1 d . . . . .
 H01N H 0.824205 0.232050 0.514940 0.062 Uiso 1 1 calc R U . . .
 C01O C 0.8114(12) 0.3431(8) 0.5279(7) 0.046(3) Uani 1 1 d . . . . .
 H01O H 0.798669 0.354963 0.480736 0.055 Uiso 1 1 calc R U . . .
 C01P C 0.8514(12) 0.1663(7) 0.6355(8) 0.046(3) Uani 1 1 d . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Pb01 Cl04 2.700(4) . ?
 Pb01 Cl05 2.655(4) . ?
 Pb01 O008 2.287(9) . ?
 Pb Cl06 2.675(7) . ?
 Pb Cl07 2.600(5) . ?
 Pb O00H 2.366(11) . ?
 Pb O016 2.557(13) . ?
 Pb C01P 2.814(13) . ?
 Co03 N009 2.034(9) . ?
 Co03 N00B 1.929(9) . ?
 Co03 N00C 2.051(10) . ?
 Co03 N00D 2.101(10) . ?
 Co03 N00E 1.888(9) . ?
 Co03 N00F 2.131(10) . ?
 O008 C010 1.252(16) . ?
 N009 C00J 1.365(14) . ?
 N009 C00V 1.346(15) . ?
 O00A C010 1.255(16) . ?
 N00B C00I 1.354(15) . ?
 N00B C00P 1.372(15) . ?
 N00C C00L 1.363(15) . ?
 N00C C01F 1.347(15) . ?
 N00D C00G 1.393(14) . ?
 N00D C00S 1.334(16) . ?
 N00E C00M 1.341(14) . ?
 N00E C00R 1.377(14) . ?
 N00F C00W 1.367(15) . ?
 N00F C01J 1.335(17) . ?
 C00G C00I 1.466(16) . ?
 C00G C00X 1.392(17) . ?
 O00H C01P 1.305(18) . ?
 C00I C00Q 1.392(16) . ?
 C00J C00M 1.493(15) . ?
 C00J C013 1.383(16) . ?
 C00K H00K 0.9300 . ?
 C00K C00T 1.373(16) . ?
 C00K C017 1.394(17) . ?
 C00L C00R 1.496(15) . ?
 C00L C01B 1.407(17) . ?
 C00M C00N 1.386(15) . ?
 C00N H00N 0.9300 . ?
 C00N C014 1.413(16) . ?
 C00O H00O 0.9300 . ?
 C00O C00U 1.37(2) . ?
 C00O C00X 1.387(18) . ?
 C00P C00W 1.497(16) . ?
 C00P C00Y 1.362(16) . ?
 C00Q H00Q 0.9300 . ?
 C00Q C01A 1.389(18) . ?
 C00R C012 1.367(16) . ?
 C00S H00S 0.9300 . ?
 C00S C00U 1.41(2) . ?
 C00T C014 1.486(15) . ?
 C00T C01G 1.424(16) . ?
 C00U H00U 0.9300 . ?
 C00V H00V 0.9300 . ?
 C00V C011 1.394(18) . ?
 C00W C01H 1.407(17) . ?
 C00X H00X 0.9300 . ?
 C00Y H00Y 0.9300 . ?
 C00Y C01A 1.421(18) . ?
 C00Z H00Z 0.9300 . ?
 C00Z C015 1.365(18) . ?
 C00Z C01C 1.415(17) . ?
 C010 C019 1.495(18) . ?
 C011 H011 0.9300 . ?
 C011 C018 1.371(19) . ?
 C012 H012 0.9300 . ?
 C012 C014 1.405(16) . ?
 C013 H013 0.9300 . ?
 C013 C018 1.360(17) . ?
 C015 C01A 1.494(16) . ?
 C015 C01O 1.407(18) . ?
 O016 C01P 1.229(19) . ?
 C017 H017 0.9300 . ?
 C017 C019 1.410(17) . ?
 C018 H018 0.9300 . ?
 C019 C01K 1.427(17) . ?
 C01B H01B 0.9300 . ?
 C01B C01E 1.393(19) . ?
 C01C H01C 0.9300 . ?
 C01C C01I 1.36(2) . ?
 C01D H01D 0.9300 . ?
 C01D C01E 1.34(2) . ?
 C01D C01F 1.36(2) . ?
 C01E H01E 0.9300 . ?
 C01F H01F 0.9300 . ?
 C01G H01G 0.9300 . ?
 C01G C01K 1.405(17) . ?
 C01H H01H 0.9300 . ?
 C01H C01L 1.37(2) . ?
 C01I C01N 1.36(2) . ?
 C01I C01P 1.511(18) . ?
 C01J H01J 0.9300 . ?
 C01J C01M 1.37(2) . ?
 C01K H01K 0.9300 . ?
 C01L H01L 0.9300 . ?
 C01L C01M 1.38(2) . ?
 C01M H01M 0.9300 . ?
 C01N H01N 0.9300 . ?
 C01N C01O 1.354(19) . ?
 C01O H01O 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
 Cl05 Pb01 Cl04 98.94(14) . . ?
 O008 Pb01 Cl04 98.6(3) . . ?
 O008 Pb01 Cl05 82.2(2) . . ?
 Cl06 Pb C01P 111.7(3) . . ?
 Cl07 Pb Cl06 92.15(19) . . ?
 Cl07 Pb C01P 98.2(3) . . ?
 O00H Pb Cl06 84.6(3) . . ?
 O00H Pb Cl07 95.0(3) . . ?
 O00H Pb O016 53.3(4) . . ?
 O00H Pb C01P 27.5(4) . . ?
 O016 Pb Cl06 137.5(3) . . ?
 O016 Pb Cl07 96.5(4) . . ?
 O016 Pb C01P 25.9(4) . . ?
 N009 Co03 N00C 161.3(4) . . ?
 N009 Co03 N00D 95.5(4) . . ?
 N009 Co03 N00F 89.0(4) . . ?
 N00B Co03 N009 98.9(4) . . ?
 N00B Co03 N00C 99.8(4) . . ?
 N00B Co03 N00D 79.1(4) . . ?
 N00B Co03 N00F 79.6(4) . . ?
 N00C Co03 N00D 88.6(4) . . ?
 N00C Co03 N00F 93.8(4) . . ?
 N00D Co03 N00F 158.6(3) . . ?
 N00E Co03 N009 80.2(4) . . ?
 N00E Co03 N00B 178.2(4) . . ?
 N00E Co03 N00C 81.1(4) . . ?
 N00E Co03 N00D 99.4(4) . . ?
 N00E Co03 N00F 102.0(4) . . ?
 C010 O008 Pb01 105.0(8) . . ?
 C00J N009 Co03 114.2(7) . . ?
 C00V N009 Co03 128.2(8) . . ?
 C00V N009 C00J 117.5(10) . . ?
 C00I N00B Co03 120.3(8) . . ?
 C00I N00B C00P 119.5(10) . . ?
 C00P N00B Co03 120.2(7) . . ?
 C00L N00C Co03 113.8(7) . . ?
 C01F N00C Co03 128.3(9) . . ?
 C01F N00C C00L 117.8(11) . . ?
 C00G N00D Co03 113.2(7) . . ?
 C00S N00D Co03 128.8(8) . . ?
 C00S N00D C00G 117.8(11) . . ?
 C00M N00E Co03 120.3(8) . . ?
 C00M N00E C00R 120.4(9) . . ?
 C00R N00E Co03 119.2(7) . . ?
 C00W N00F Co03 112.6(7) . . ?
 C01J N00F Co03 130.7(9) . . ?
 C01J N00F C00W 116.7(11) . . ?
 N00D C00G C00I 113.3(10) . . ?
 C00X C00G N00D 120.4(11) . . ?
 C00X C00G C00I 126.4(10) . . ?
 C01P O00H Pb 95.8(9) . . ?
 N00B C00I C00G 114.1(10) . . ?
 N00B C00I C00Q 120.4(10) . . ?
 C00Q C00I C00G 125.5(10) . . ?
 N009 C00J C00M 112.6(9) . . ?
 N009 C00J C013 121.5(10) . . ?
 C013 C00J C00M 126.0(9) . . ?
 C00T C00K H00K 118.8 . . ?
 C00T C00K C017 122.3(11) . . ?
 C017 C00K H00K 118.8 . . ?
 N00C C00L C00R 113.3(10) . . ?
 N00C C00L C01B 122.3(11) . . ?
 C01B C00L C00R 124.4(11) . . ?
 N00E C00M C00J 112.4(9) . . ?
 N00E C00M C00N 121.0(10) . . ?
 C00N C00M C00J 126.5(10) . . ?
 C00M C00N H00N 119.8 . . ?
 C00M C00N C014 120.4(10) . . ?
 C014 C00N H00N 119.8 . . ?
 C00U C00O H00O 120.4 . . ?
 C00U C00O C00X 119.1(12) . . ?
 C00X C00O H00O 120.4 . . ?
 N00B C00P C00W 112.9(9) . . ?
 C00Y C00P N00B 122.6(11) . . ?
 C00Y C00P C00W 124.4(11) . . ?
 C00I C00Q H00Q 119.9 . . ?
 C01A C00Q C00I 120.2(11) . . ?
 C01A C00Q H00Q 119.9 . . ?
 N00E C00R C00L 112.5(10) . . ?
 C012 C00R N00E 120.1(10) . . ?
 C012 C00R C00L 127.3(10) . . ?
 N00D C00S H00S 118.2 . . ?
 N00D C00S C00U 123.6(12) . . ?
 C00U C00S H00S 118.2 . . ?
 C00K C00T C014 121.9(10) . . ?
 C00K C00T C01G 118.4(10) . . ?
 C01G C00T C014 119.7(10) . . ?
 C00O C00U C00S 118.2(12) . . ?
 C00O C00U H00U 120.9 . . ?
 C00S C00U H00U 120.9 . . ?
 N009 C00V H00V 118.4 . . ?
 N009 C00V C011 123.2(11) . . ?
 C011 C00V H00V 118.4 . . ?
 N00F C00W C00P 114.6(10) . . ?
 N00F C00W C01H 121.5(11) . . ?
 C01H C00W C00P 123.8(11) . . ?
 C00G C00X H00X 119.6 . . ?
 C00O C00X C00G 120.7(12) . . ?
 C00O C00X H00X 119.6 . . ?
 C00P C00Y H00Y 120.9 . . ?
 C00P C00Y C01A 118.3(11) . . ?
 C01A C00Y H00Y 120.9 . . ?
 C015 C00Z H00Z 119.9 . . ?
 C015 C00Z C01C 120.2(12) . . ?
 C01C C00Z H00Z 119.9 . . ?
 O008 C010 O00A 124.2(12) . . ?
 O008 C010 C019 115.5(11) . . ?
 O00A C010 C019 120.2(11) . . ?
 C00V C011 H011 121.2 . . ?
 C018 C011 C00V 117.5(11) . . ?
 C018 C011 H011 121.2 . . ?
 C00R C012 H012 119.3 . . ?
 C00R C012 C014 121.4(10) . . ?
 C014 C012 H012 119.3 . . ?
 C00J C013 H013 120.2 . . ?
 C018 C013 C00J 119.6(11) . . ?
 C018 C013 H013 120.2 . . ?
 C00N C014 C00T 122.1(10) . . ?
 C012 C014 C00N 116.5(10) . . ?
 C012 C014 C00T 121.4(10) . . ?
 C00Z C015 C01A 120.8(11) . . ?
 C00Z C015 C01O 119.3(11) . . ?
 C01O C015 C01A 119.9(11) . . ?
 C01P O016 Pb 88.8(10) . . ?
 C00K C017 H017 119.8 . . ?
 C00K C017 C019 120.3(11) . . ?
 C019 C017 H017 119.8 . . ?
 C011 C018 H018 119.7 . . ?
 C013 C018 C011 120.6(12) . . ?
 C013 C018 H018 119.7 . . ?
 C017 C019 C010 120.6(10) . . ?
 C017 C019 C01K 118.4(10) . . ?
 C01K C019 C010 121.0(11) . . ?
 C00Q C01A C00Y 118.8(11) . . ?
 C00Q C01A C015 121.2(11) . . ?
 C00Y C01A C015 119.9(11) . . ?
 C00L C01B H01B 122.0 . . ?
 C01E C01B C00L 116.0(12) . . ?
 C01E C01B H01B 122.0 . . ?
 C00Z C01C H01C 120.3 . . ?
 C01I C01C C00Z 119.4(13) . . ?
 C01I C01C H01C 120.3 . . ?
 C01E C01D H01D 120.2 . . ?
 C01E C01D C01F 119.6(12) . . ?
 C01F C01D H01D 120.2 . . ?
 C01B C01E H01E 119.2 . . ?
 C01D C01E C01B 121.7(13) . . ?
 C01D C01E H01E 119.2 . . ?
 N00C C01F C01D 122.6(13) . . ?
 N00C C01F H01F 118.7 . . ?
 C01D C01F H01F 118.7 . . ?
 C00T C01G H01G 119.7 . . ?
 C01K C01G C00T 120.6(11) . . ?
 C01K C01G H01G 119.7 . . ?
 C00W C01H H01H 120.1 . . ?
 C01L C01H C00W 119.8(13) . . ?
 C01L C01H H01H 120.1 . . ?
 C01C C01I C01N 119.6(12) . . ?
 C01C C01I C01P 121.9(12) . . ?
 C01N C01I C01P 118.5(12) . . ?
 N00F C01J H01J 117.9 . . ?
 N00F C01J C01M 124.3(13) . . ?
 C01M C01J H01J 117.9 . . ?
 C019 C01K H01K 120.1 . . ?
 C01G C01K C019 119.9(11) . . ?
 C01G C01K H01K 120.1 . . ?
 C01H C01L H01L 120.9 . . ?
 C01H C01L C01M 118.2(13) . . ?
 C01M C01L H01L 120.9 . . ?
 C01J C01M C01L 119.4(13) . . ?
 C01J C01M H01M 120.3 . . ?
 C01L C01M H01M 120.3 . . ?
 C01I C01N H01N 118.7 . . ?
 C01O C01N C01I 122.6(14) . . ?
 C01O C01N H01N 118.7 . . ?
 C015 C01O H01O 120.6 . . ?
 C01N C01O C015 118.8(13) . . ?
 C01N C01O H01O 120.6 . . ?
 O00H C01P Pb 56.8(7) . . ?
 O00H C01P C01I 116.6(13) . . ?
 O016 C01P Pb 65.3(8) . . ?
 O016 C01P O00H 121.7(13) . . ?
 O016 C01P C01I 121.5(13) . . ?
 C01I C01P Pb 167.3(11) . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Pb01 O008 C010 O00A 4.9(17) . . . . ?
 Pb01 O008 C010 C019 -178.5(9) . . . . ?
 Pb O00H C01P O016 -7.2(17) . . . . ?
 Pb O00H C01P C01I 167.5(11) . . . . ?
 Pb O016 C01P O00H 6.7(16) . . . . ?
 Pb O016 C01P C01I -167.8(13) . . . . ?
 Co03 N009 C00J C00M 2.6(12) . . . . ?
 Co03 N009 C00J C013 -176.5(10) . . . . ?
 Co03 N009 C00V C011 172.6(9) . . . . ?
 Co03 N00B C00I C00G -1.6(13) . . . . ?
 Co03 N00B C00I C00Q -179.6(8) . . . . ?
 Co03 N00B C00P C00W -3.6(13) . . . . ?
 Co03 N00B C00P C00Y 177.5(9) . . . . ?
 Co03 N00C C00L C00R 0.8(13) . . . . ?
 Co03 N00C C00L C01B -179.5(10) . . . . ?
 Co03 N00C C01F C01D 177.5(10) . . . . ?
 Co03 N00D C00G C00I 2.1(11) . . . . ?
 Co03 N00D C00G C00X -178.6(8) . . . . ?
 Co03 N00D C00S C00U 177.7(9) . . . . ?
 Co03 N00E C00M C00J 6.4(13) . . . . ?
 Co03 N00E C00M C00N -176.9(8) . . . . ?
 Co03 N00E C00R C00L -0.6(13) . . . . ?
 Co03 N00E C00R C012 177.6(9) . . . . ?
 Co03 N00F C00W C00P 0.5(12) . . . . ?
 Co03 N00F C00W C01H -177.8(9) . . . . ?
 Co03 N00F C01J C01M 177.1(10) . . . . ?
 O008 C010 C019 C017 9.3(18) . . . . ?
 O008 C010 C019 C01K -170.7(12) . . . . ?
 N009 Co03 N00E C00M -4.0(9) . . . . ?
 N009 Co03 N00E C00R 179.7(9) . . . . ?
 N009 C00J C00M N00E -5.6(14) . . . . ?
 N009 C00J C00M C00N 178.0(11) . . . . ?
 N009 C00J C013 C018 3(2) . . . . ?
 N009 C00V C011 C018 4(2) . . . . ?
 O00A C010 C019 C017 -174.0(12) . . . . ?
 O00A C010 C019 C01K 6.1(19) . . . . ?
 N00B C00I C00Q C01A 0.3(17) . . . . ?
 N00B C00P C00W N00F 1.8(14) . . . . ?
 N00B C00P C00W C01H -180.0(11) . . . . ?
 N00B C00P C00Y C01A 3.7(18) . . . . ?
 N00C Co03 N00E C00M 177.1(9) . . . . ?
 N00C Co03 N00E C00R 0.8(8) . . . . ?
 N00C C00L C00R N00E -0.2(15) . . . . ?
 N00C C00L C00R C012 -178.3(12) . . . . ?
 N00C C00L C01B C01E 4.0(19) . . . . ?
 N00D Co03 N00E C00M 90.1(9) . . . . ?
 N00D Co03 N00E C00R -86.3(9) . . . . ?
 N00D C00G C00I N00B -0.5(14) . . . . ?
 N00D C00G C00I C00Q 177.4(11) . . . . ?
 N00D C00G C00X C00O 3.0(17) . . . . ?
 N00D C00S C00U C00O -3(2) . . . . ?
 N00E C00M C00N C014 2.1(17) . . . . ?
 N00E C00R C012 C014 -3.5(18) . . . . ?
 N00F Co03 N00E C00M -90.8(9) . . . . ?
 N00F Co03 N00E C00R 92.8(9) . . . . ?
 N00F C00W C01H C01L -1.4(19) . . . . ?
 N00F C01J C01M C01L 2(2) . . . . ?
 C00G N00D C00S C00U 2.9(18) . . . . ?
 C00G C00I C00Q C01A -177.5(11) . . . . ?
 C00I N00B C00P C00W 176.0(10) . . . . ?
 C00I N00B C00P C00Y -2.8(17) . . . . ?
 C00I C00G C00X C00O -177.8(11) . . . . ?
 C00I C00Q C01A C00Y 0.7(17) . . . . ?
 C00I C00Q C01A C015 176.5(11) . . . . ?
 C00J N009 C00V C011 -3.7(18) . . . . ?
 C00J C00M C00N C014 178.3(11) . . . . ?
 C00J C013 C018 C011 -2(2) . . . . ?
 C00K C00T C014 C00N -163.9(12) . . . . ?
 C00K C00T C014 C012 18.3(18) . . . . ?
 C00K C00T C01G C01K -1.2(19) . . . . ?
 C00K C017 C019 C010 179.0(12) . . . . ?
 C00K C017 C019 C01K -1.0(18) . . . . ?
 C00L N00C C01F C01D 2.5(19) . . . . ?
 C00L C00R C012 C014 174.4(11) . . . . ?
 C00L C01B C01E C01D -3(2) . . . . ?
 C00M N00E C00R C00L -176.9(10) . . . . ?
 C00M N00E C00R C012 1.3(17) . . . . ?
 C00M C00J C013 C018 -176.5(12) . . . . ?
 C00M C00N C014 C00T 178.1(11) . . . . ?
 C00M C00N C014 C012 -4.1(17) . . . . ?
 C00P N00B C00I C00G 178.7(9) . . . . ?
 C00P N00B C00I C00Q 0.7(16) . . . . ?
 C00P C00W C01H C01L -179.5(12) . . . . ?
 C00P C00Y C01A C00Q -2.6(17) . . . . ?
 C00P C00Y C01A C015 -178.5(11) . . . . ?
 C00R N00E C00M C00J -177.3(10) . . . . ?
 C00R N00E C00M C00N -0.6(17) . . . . ?
 C00R C00L C01B C01E -176.4(12) . . . . ?
 C00R C012 C014 C00N 4.8(18) . . . . ?
 C00R C012 C014 C00T -177.3(11) . . . . ?
 C00S N00D C00G C00I 177.8(10) . . . . ?
 C00S N00D C00G C00X -2.9(16) . . . . ?
 C00T C00K C017 C019 0.3(19) . . . . ?
 C00T C01G C01K C019 0(2) . . . . ?
 C00U C00O C00X C00G -2.8(19) . . . . ?
 C00V N009 C00J C00M 179.4(10) . . . . ?
 C00V N009 C00J C013 0.2(17) . . . . ?
 C00V C011 C018 C013 -1(2) . . . . ?
 C00W N00F C01J C01M -1(2) . . . . ?
 C00W C00P C00Y C01A -175.0(11) . . . . ?
 C00W C01H C01L C01M 2(2) . . . . ?
 C00X C00G C00I N00B -179.8(11) . . . . ?
 C00X C00G C00I C00Q -1.8(18) . . . . ?
 C00X C00O C00U C00S 2.6(19) . . . . ?
 C00Y C00P C00W N00F -179.4(11) . . . . ?
 C00Y C00P C00W C01H -1.2(19) . . . . ?
 C00Z C015 C01A C00Q -125.6(14) . . . . ?
 C00Z C015 C01A C00Y 50.2(17) . . . . ?
 C00Z C015 C01O C01N -2(2) . . . . ?
 C00Z C01C C01I C01N -2(2) . . . . ?
 C00Z C01C C01I C01P 178.0(13) . . . . ?
 C010 C019 C01K C01G -179.4(12) . . . . ?
 C013 C00J C00M N00E 173.5(12) . . . . ?
 C013 C00J C00M C00N -3(2) . . . . ?
 C014 C00T C01G C01K 180.0(12) . . . . ?
 C015 C00Z C01C C01I 3(2) . . . . ?
 C017 C00K C00T C014 179.7(11) . . . . ?
 C017 C00K C00T C01G 0.9(19) . . . . ?
 C017 C019 C01K C01G 0.7(19) . . . . ?
 C01A C015 C01O C01N 178.7(13) . . . . ?
 C01B C00L C00R N00E -179.9(12) . . . . ?
 C01B C00L C00R C012 2(2) . . . . ?
 C01C C00Z C015 C01A 178.5(12) . . . . ?
 C01C C00Z C015 C01O 0(2) . . . . ?
 C01C C01I C01N C01O -1(2) . . . . ?
 C01C C01I C01P Pb 65(5) . . . . ?
 C01C C01I C01P O00H 9(2) . . . . ?
 C01C C01I C01P O016 -175.9(15) . . . . ?
 C01E C01D C01F N00C -1(2) . . . . ?
 C01F N00C C00L C00R 176.6(10) . . . . ?
 C01F N00C C00L C01B -3.8(18) . . . . ?
 C01F C01D C01E C01B 2(2) . . . . ?
 C01G C00T C014 C00N 14.8(17) . . . . ?
 C01G C00T C014 C012 -162.9(12) . . . . ?
 C01H C01L C01M C01J -2(2) . . . . ?
 C01I C01N C01O C015 3(2) . . . . ?
 C01J N00F C00W C00P 178.9(11) . . . . ?
 C01J N00F C00W C01H 0.6(17) . . . . ?
 C01N C01I C01P Pb -115(4) . . . . ?
 C01N C01I C01P O00H -170.6(14) . . . . ?
 C01N C01I C01P O016 4(2) . . . . ?
 C01O C015 C01A C00Q 53.3(17) . . . . ?
 C01O C015 C01A C00Y -131.0(13) . . . . ?
 C01P C01I C01N C01O 179.2(14) . . . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.067 0.044 0.063 7.2 0.0 ?
 2 0.000 0.000 0.500 53.6 22.1 ?
 3 -0.067 -0.044 0.937 7.2 0.0 ?
 4 0.000 0.500 0.000 53.6 22.1 ?
 5 0.067 0.456 0.562 7.2 0.0 ?
 6 -0.067 0.544 0.437 7.2 0.0 ?

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_olex2_submission_special_instructions  'No special instructions were received'
#===end
data_TJU-59(Cl)-Ni(tpy)2
_audit_creation_date               2025-03-17
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C44 H28 Cl4 N6 Ni O4 Pb2, 0.75[H2O]'
_chemical_formula_sum              'C44 H29.50 Cl4 N6 Ni O4.75 Pb2'
_chemical_formula_weight           1333.12
_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'
 'Cl' 'Cl' 0.1484 0.1585 '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'
 'O' 'O' 0.0106 0.0060 '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                     12.4027(10)
_cell_length_b                     17.5860(9)
_cell_length_c                     19.0115(14)
_cell_angle_alpha                  90
_cell_angle_beta                   94.761(3)
_cell_angle_gamma                  90
_cell_volume                       4132.4(5)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9791
_cell_measurement_temperature      100.15
_cell_measurement_theta_max        24.72
_cell_measurement_theta_min        2.82
_shelx_estimated_absorpt_T_max     0.349
_shelx_estimated_absorpt_T_min     0.349
_exptl_absorpt_coefficient_mu      8.894
_exptl_absorpt_correction_T_max    0.0138
_exptl_absorpt_correction_T_min    0.0029
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0905 before and 0.0685 after correction.
The Ratio of minimum to maximum transmission is 0.2101.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      2.143
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               2534
_exptl_crystal_size_max            0.15
_exptl_crystal_size_mid            0.15
_exptl_crystal_size_min            0.15
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0540
_diffrn_reflns_av_unetI/netI       0.0245
_diffrn_reflns_Laue_measured_fraction_full  0.979
_diffrn_reflns_Laue_measured_fraction_max  0.979
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         20
_diffrn_reflns_limit_k_min         -20
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              62112
_diffrn_reflns_point_group_measured_fraction_full  0.979
_diffrn_reflns_point_group_measured_fraction_max  0.979
_diffrn_reflns_theta_full          24.437
_diffrn_reflns_theta_max           24.437
_diffrn_reflns_theta_min           2.598
_diffrn_ambient_temperature        100.15
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.979
_diffrn_measured_fraction_theta_max  0.979
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_diffrn_source_current             0.0
_diffrn_source_power               0.0
_diffrn_source_voltage             0.0
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  6193
_reflns_number_total               6689
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           1.526
_refine_diff_density_min           -2.760
_refine_diff_density_rms           0.177
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.089
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       550
_refine_ls_number_reflns           6689
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0555
_refine_ls_R_factor_gt             0.0516
_refine_ls_restrained_S_all        1.089
_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)+(0.0100P)²+80.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1095
_refine_ls_wR_factor_ref           0.1116
_refine_special_details            ?
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C12(H12), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C26(H26),
  C29(H29), C30(H30), C32(H32), C33(H33), C36(H36), C37(H37), C38(H38),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Pb1 Pb -0.33741(4) 1.49163(3) 0.32330(3) 0.06109(17) Uani 1 1 d . . . . .
 Pb2 Pb -0.05883(3) 0.05411(2) 0.71990(2) 0.03651(12) Uani 1 1 d . . . . .
 Ni1 Ni -0.26094(9) 0.76371(7) 0.49733(6) 0.0306(3) Uani 1 1 d . . . . .
 Cl1 Cl -0.5396(3) 1.52034(19) 0.2918(2) 0.0692(9) Uani 1 1 d . . . . .
 Cl2 Cl -0.2988(3) 1.49822(17) 0.18742(19) 0.0631(8) Uani 1 1 d . . . . .
 Cl3 Cl -0.0619(2) 0.08803(14) 0.85516(13) 0.0452(6) Uani 1 1 d . . . . .
 Cl4 Cl 0.1563(2) 0.05545(14) 0.71197(13) 0.0414(6) Uani 1 1 d . . . . .
 O1 O -0.3677(9) 1.3891(5) 0.4169(5) 0.075(3) Uani 1 1 d . . . . .
 O2 O -0.3546(6) 1.3628(4) 0.3037(4) 0.052(2) Uani 1 1 d . . . . .
 O3 O -0.0923(6) 0.1803(4) 0.7094(3) 0.0367(15) Uani 1 1 d . . . . .
 O4 O -0.0791(6) 0.1439(4) 0.5980(4) 0.0411(16) Uani 1 1 d . . . . .
 N1 N -0.1205(6) 0.8109(4) 0.5501(4) 0.0324(17) Uani 1 1 d . . . . .
 N2 N -0.2787(6) 0.8737(4) 0.4750(4) 0.0296(17) Uani 1 1 d . . . . .
 N3 N -0.4118(6) 0.7639(5) 0.4352(4) 0.0334(18) Uani 1 1 d . . . . .
 N4 N -0.2392(6) 0.6547(4) 0.5209(4) 0.0302(17) Uani 1 1 d . . . . .
 N5 N -0.3280(6) 0.7558(4) 0.5952(4) 0.0317(17) Uani 1 1 d . . . . .
 N6 N -0.1850(6) 0.7237(4) 0.4096(4) 0.0302(17) Uani 1 1 d . . . . .
 C1 C -0.3550(10) 1.3425(7) 0.3689(7) 0.058(3) Uani 1 1 d . . . . .
 C2 C -0.3433(8) 1.2603(6) 0.3865(6) 0.041(2) Uani 1 1 d . . . . .
 C3 C -0.3312(9) 1.2390(6) 0.4572(6) 0.044(3) Uani 1 1 d . . . . .
 H3 H -0.333356 1.276546 0.493030 0.053 Uiso 1 1 calc R U . . .
 C4 C -0.3160(9) 1.1632(6) 0.4756(6) 0.040(2) Uani 1 1 d . . . . .
 H4 H -0.303694 1.149346 0.523908 0.048 Uiso 1 1 calc R U . . .
 C5 C -0.3186(8) 1.1064(6) 0.4228(5) 0.036(2) Uani 1 1 d . . . . .
 C6 C -0.3316(8) 1.1285(6) 0.3525(5) 0.038(2) Uani 1 1 d . . . . .
 H6 H -0.333201 1.090989 0.316500 0.045 Uiso 1 1 calc R U . . .
 C7 C -0.3423(8) 1.2048(6) 0.3342(6) 0.041(2) Uani 1 1 d . . . . .
 H7 H -0.348888 1.219147 0.285827 0.050 Uiso 1 1 calc R U . . .
 C8 C -0.3058(8) 1.0260(5) 0.4424(5) 0.033(2) Uani 1 1 d . . . . .
 C9 C -0.2178(8) 1.0012(5) 0.4882(5) 0.031(2) Uani 1 1 d . . . . .
 H9 H -0.167753 1.036915 0.509519 0.038 Uiso 1 1 calc R U . . .
 C10 C -0.2049(7) 0.9242(5) 0.5017(5) 0.031(2) Uani 1 1 d . . . . .
 C11 C -0.3671(7) 0.8971(5) 0.4327(5) 0.031(2) Uani 1 1 d . . . . .
 C12 C -0.3810(8) 0.9719(6) 0.4143(5) 0.036(2) Uani 1 1 d . . . . .
 H12 H -0.440718 0.987111 0.382928 0.043 Uiso 1 1 calc R U . . .
 C13 C -0.1148(7) 0.8890(5) 0.5446(5) 0.031(2) Uani 1 1 d . . . . .
 C14 C -0.0285(8) 0.9277(6) 0.5786(5) 0.034(2) Uani 1 1 d . . . . .
 H14 H -0.023629 0.981368 0.573927 0.041 Uiso 1 1 calc R U . . .
 C15 C 0.0507(8) 0.8885(6) 0.6193(5) 0.035(2) Uani 1 1 d . . . . .
 H15 H 0.109635 0.915139 0.643131 0.043 Uiso 1 1 calc R U . . .
 C16 C 0.0437(8) 0.8112(6) 0.6252(5) 0.035(2) Uani 1 1 d . . . . .
 H16 H 0.097287 0.783236 0.652885 0.042 Uiso 1 1 calc R U . . .
 C17 C -0.0438(8) 0.7744(5) 0.5895(5) 0.033(2) Uani 1 1 d . . . . .
 H17 H -0.048847 0.720716 0.593547 0.039 Uiso 1 1 calc R U . . .
 C18 C -0.3671(8) 0.8133(6) 0.6317(5) 0.036(2) Uani 1 1 d . . . . .
 H18 H -0.371718 0.862483 0.610936 0.043 Uiso 1 1 calc R U . . .
 C19 C -0.4006(8) 0.8035(6) 0.6980(5) 0.038(2) Uani 1 1 d . . . . .
 H19 H -0.426936 0.845586 0.722832 0.045 Uiso 1 1 calc R U . . .
 C20 C -0.3959(8) 0.7341(6) 0.7276(6) 0.041(2) Uani 1 1 d . . . . .
 H20 H -0.419318 0.726746 0.773472 0.050 Uiso 1 1 calc R U . . .
 C21 C -0.3564(8) 0.6723(6) 0.6905(5) 0.036(2) Uani 1 1 d . . . . .
 H21 H -0.353216 0.622639 0.710185 0.043 Uiso 1 1 calc R U . . .
 C22 C -0.3223(7) 0.6865(5) 0.6245(5) 0.032(2) Uani 1 1 d . . . . .
 C23 C -0.2698(7) 0.6272(5) 0.5820(5) 0.0280(19) Uani 1 1 d . . . . .
 C24 C -0.2494(7) 0.5529(5) 0.6013(5) 0.033(2) Uani 1 1 d . . . . .
 H24 H -0.274443 0.533847 0.643745 0.040 Uiso 1 1 calc R U . . .
 C25 C -0.1929(8) 0.5059(5) 0.5594(5) 0.032(2) Uani 1 1 d . . . . .
 C26 C -0.1601(8) 0.5359(5) 0.4966(5) 0.033(2) Uani 1 1 d . . . . .
 H26 H -0.119467 0.505535 0.467055 0.039 Uiso 1 1 calc R U . . .
 C27 C -0.1865(7) 0.6089(5) 0.4778(5) 0.032(2) Uani 1 1 d . . . . .
 C28 C -0.1672(7) 0.4253(5) 0.5806(5) 0.032(2) Uani 1 1 d . . . . .
 C29 C -0.1726(7) 0.4024(6) 0.6502(5) 0.034(2) Uani 1 1 d . . . . .
 H29 H -0.192446 0.437886 0.684499 0.041 Uiso 1 1 calc R U . . .
 C30 C -0.1486(8) 0.3269(5) 0.6699(5) 0.032(2) Uani 1 1 d . . . . .
 H30 H -0.151842 0.311840 0.717608 0.039 Uiso 1 1 calc R U . . .
 C31 C -0.1206(7) 0.2747(6) 0.6209(5) 0.033(2) Uani 1 1 d . . . . .
 C32 C -0.1143(8) 0.2973(6) 0.5520(5) 0.034(2) Uani 1 1 d . . . . .
 H32 H -0.094026 0.261296 0.518172 0.041 Uiso 1 1 calc R U . . .
 C33 C -0.1368(7) 0.3712(5) 0.5311(5) 0.032(2) Uani 1 1 d . . . . .
 H33 H -0.131886 0.385616 0.483307 0.039 Uiso 1 1 calc R U . . .
 C34 C -0.0960(8) 0.1936(6) 0.6423(5) 0.035(2) Uani 1 1 d . . . . .
 C35 C -0.1600(8) 0.6493(5) 0.4116(5) 0.033(2) Uani 1 1 d . . . . .
 C36 C -0.1190(8) 0.6131(6) 0.3554(5) 0.038(2) Uani 1 1 d . . . . .
 H36 H -0.099391 0.560864 0.358371 0.046 Uiso 1 1 calc R U . . .
 C37 C -0.1068(8) 0.6540(6) 0.2947(5) 0.040(2) Uani 1 1 d . . . . .
 H37 H -0.080013 0.629877 0.255025 0.048 Uiso 1 1 calc R U . . .
 C38 C -0.1336(8) 0.7296(6) 0.2919(5) 0.036(2) Uani 1 1 d . . . . .
 H38 H -0.127052 0.758222 0.250127 0.043 Uiso 1 1 calc R U . . .
 C39 C -0.1701(7) 0.7632(6) 0.3510(5) 0.033(2) Uani 1 1 d . . . . .
 H39 H -0.185199 0.816156 0.350062 0.040 Uiso 1 1 calc R U . . .
 C40 C -0.4724(8) 0.7045(6) 0.4180(6) 0.041(2) Uani 1 1 d . . . . .
 H40 H -0.449279 0.655597 0.434227 0.049 Uiso 1 1 calc R U . . .
 C41 C -0.5715(8) 0.7116(6) 0.3759(6) 0.040(2) Uani 1 1 d . . . . .
 H41 H -0.614712 0.668089 0.364207 0.049 Uiso 1 1 calc R U . . .
 C42 C -0.6044(8) 0.7825(6) 0.3522(5) 0.039(2) Uani 1 1 d . . . . .
 H42 H -0.671062 0.788984 0.324508 0.047 Uiso 1 1 calc R U . . .
 C43 C -0.5386(8) 0.8440(6) 0.3695(5) 0.037(2) Uani 1 1 d . . . . .
 H43 H -0.558977 0.893290 0.352886 0.045 Uiso 1 1 calc R U . . .
 C44 C -0.4416(7) 0.8335(5) 0.4115(5) 0.031(2) Uani 1 1 d . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Pb1 Cl1 2.579(3) . ?
 Pb1 Cl2 2.668(4) . ?
 Pb1 O1 2.582(10) . ?
 Pb1 O2 2.302(8) . ?
 Pb1 C1 2.777(12) . ?
 Pb2 Cl3 2.643(3) . ?
 Pb2 Cl4 2.684(3) . ?
 Pb2 O3 2.264(6) . ?
 Ni1 N1 2.106(8) . ?
 Ni1 N2 1.989(8) . ?
 Ni1 N3 2.128(8) . ?
 Ni1 N4 1.982(8) . ?
 Ni1 N5 2.104(8) . ?
 Ni1 N6 2.104(8) . ?
 O1 C1 1.248(15) . ?
 O2 C1 1.290(15) . ?
 O3 C34 1.294(12) . ?
 O4 C34 1.244(12) . ?
 N1 C13 1.379(12) . ?
 N1 C17 1.327(12) . ?
 N2 C10 1.345(12) . ?
 N2 C11 1.368(12) . ?
 N3 C40 1.313(13) . ?
 N3 C44 1.345(12) . ?
 N4 C23 1.342(12) . ?
 N4 C27 1.356(12) . ?
 N5 C18 1.341(12) . ?
 N5 C22 1.339(12) . ?
 N6 C35 1.345(12) . ?
 N6 C39 1.338(12) . ?
 C1 C2 1.488(15) . ?
 C2 C3 1.392(15) . ?
 C2 C7 1.394(15) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.387(15) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.414(14) . ?
 C5 C6 1.388(14) . ?
 C5 C8 1.467(14) . ?
 C6 H6 0.9500 . ?
 C6 C7 1.389(14) . ?
 C7 H7 0.9500 . ?
 C8 C9 1.408(13) . ?
 C8 C12 1.406(14) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.385(13) . ?
 C10 C13 1.465(13) . ?
 C11 C12 1.369(14) . ?
 C11 C44 1.485(13) . ?
 C12 H12 0.9500 . ?
 C13 C14 1.383(13) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.384(14) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.368(14) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.390(14) . ?
 C17 H17 0.9500 . ?
 C18 H18 0.9500 . ?
 C18 C19 1.370(14) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.345(15) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.405(14) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.380(14) . ?
 C22 C23 1.500(13) . ?
 C23 C24 1.374(13) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.380(14) . ?
 C25 C26 1.396(13) . ?
 C25 C28 1.501(13) . ?
 C26 H26 0.9500 . ?
 C26 C27 1.366(13) . ?
 C27 C35 1.504(13) . ?
 C28 C29 1.389(13) . ?
 C28 C33 1.412(13) . ?
 C29 H29 0.9500 . ?
 C29 C30 1.404(13) . ?
 C30 H30 0.9500 . ?
 C30 C31 1.372(13) . ?
 C31 C32 1.378(13) . ?
 C31 C34 1.508(14) . ?
 C32 H32 0.9500 . ?
 C32 C33 1.381(14) . ?
 C33 H33 0.9500 . ?
 C35 C36 1.378(14) . ?
 C36 H36 0.9500 . ?
 C36 C37 1.378(14) . ?
 C37 H37 0.9500 . ?
 C37 C38 1.370(14) . ?
 C38 H38 0.9500 . ?
 C38 C39 1.378(14) . ?
 C39 H39 0.9500 . ?
 C40 H40 0.9500 . ?
 C40 C41 1.415(14) . ?
 C41 H41 0.9500 . ?
 C41 C42 1.376(15) . ?
 C42 H42 0.9500 . ?
 C42 C43 1.376(15) . ?
 C43 H43 0.9500 . ?
 C43 C44 1.400(13) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 Cl1 Pb1 Cl2 90.89(11) . . ?
 Cl1 Pb1 O1 95.9(2) . . ?
 Cl1 Pb1 C1 99.0(3) . . ?
 Cl2 Pb1 C1 111.6(3) . . ?
 O1 Pb1 Cl2 138.2(2) . . ?
 O1 Pb1 C1 26.6(3) . . ?
 O2 Pb1 Cl1 94.6(2) . . ?
 O2 Pb1 Cl2 84.7(2) . . ?
 O2 Pb1 O1 53.7(3) . . ?
 O2 Pb1 C1 27.4(3) . . ?
 Cl3 Pb2 Cl4 98.47(9) . . ?
 O3 Pb2 Cl3 81.19(17) . . ?
 O3 Pb2 Cl4 99.35(18) . . ?
 N1 Ni1 N3 156.6(3) . . ?
 N2 Ni1 N1 77.9(3) . . ?
 N2 Ni1 N3 78.6(3) . . ?
 N2 Ni1 N5 102.0(3) . . ?
 N2 Ni1 N6 101.8(3) . . ?
 N4 Ni1 N1 100.5(3) . . ?
 N4 Ni1 N2 178.4(3) . . ?
 N4 Ni1 N3 102.9(3) . . ?
 N4 Ni1 N5 78.0(3) . . ?
 N4 Ni1 N6 78.2(3) . . ?
 N5 Ni1 N1 88.7(3) . . ?
 N5 Ni1 N3 95.5(3) . . ?
 N6 Ni1 N1 95.9(3) . . ?
 N6 Ni1 N3 89.5(3) . . ?
 N6 Ni1 N5 156.2(3) . . ?
 C1 O1 Pb1 85.4(8) . . ?
 C1 O2 Pb1 97.2(7) . . ?
 C34 O3 Pb2 104.7(6) . . ?
 C13 N1 Ni1 113.7(6) . . ?
 C17 N1 Ni1 127.2(6) . . ?
 C17 N1 C13 119.0(8) . . ?
 C10 N2 Ni1 120.1(6) . . ?
 C10 N2 C11 120.7(8) . . ?
 C11 N2 Ni1 119.1(6) . . ?
 C40 N3 Ni1 126.6(7) . . ?
 C40 N3 C44 120.3(8) . . ?
 C44 N3 Ni1 113.1(6) . . ?
 C23 N4 Ni1 120.1(6) . . ?
 C23 N4 C27 119.6(8) . . ?
 C27 N4 Ni1 120.1(6) . . ?
 C18 N5 Ni1 126.5(7) . . ?
 C22 N5 Ni1 114.7(6) . . ?
 C22 N5 C18 118.7(8) . . ?
 C35 N6 Ni1 114.8(6) . . ?
 C39 N6 Ni1 126.1(6) . . ?
 C39 N6 C35 118.8(8) . . ?
 O1 C1 Pb1 68.0(7) . . ?
 O1 C1 O2 122.1(11) . . ?
 O1 C1 C2 119.3(12) . . ?
 O2 C1 Pb1 55.3(6) . . ?
 O2 C1 C2 118.6(11) . . ?
 C2 C1 Pb1 168.3(10) . . ?
 C3 C2 C1 118.6(10) . . ?
 C3 C2 C7 119.7(10) . . ?
 C7 C2 C1 121.7(10) . . ?
 C2 C3 H3 119.9 . . ?
 C4 C3 C2 120.2(10) . . ?
 C4 C3 H3 119.9 . . ?
 C3 C4 H4 119.8 . . ?
 C3 C4 C5 120.4(10) . . ?
 C5 C4 H4 119.8 . . ?
 C4 C5 C8 120.3(9) . . ?
 C6 C5 C4 118.6(9) . . ?
 C6 C5 C8 121.0(9) . . ?
 C5 C6 H6 119.6 . . ?
 C5 C6 C7 120.9(10) . . ?
 C7 C6 H6 119.6 . . ?
 C2 C7 H7 119.9 . . ?
 C6 C7 C2 120.2(10) . . ?
 C6 C7 H7 119.9 . . ?
 C9 C8 C5 121.1(9) . . ?
 C12 C8 C5 120.1(9) . . ?
 C12 C8 C9 118.8(9) . . ?
 C8 C9 H9 120.3 . . ?
 C10 C9 C8 119.3(9) . . ?
 C10 C9 H9 120.3 . . ?
 N2 C10 C9 120.7(8) . . ?
 N2 C10 C13 113.2(8) . . ?
 C9 C10 C13 126.1(9) . . ?
 N2 C11 C12 121.1(9) . . ?
 N2 C11 C44 112.6(8) . . ?
 C12 C11 C44 126.3(9) . . ?
 C8 C12 H12 120.4 . . ?
 C11 C12 C8 119.2(9) . . ?
 C11 C12 H12 120.4 . . ?
 N1 C13 C10 115.0(8) . . ?
 N1 C13 C14 119.9(9) . . ?
 C14 C13 C10 125.2(9) . . ?
 C13 C14 H14 119.9 . . ?
 C13 C14 C15 120.1(9) . . ?
 C15 C14 H14 119.9 . . ?
 C14 C15 H15 120.2 . . ?
 C16 C15 C14 119.6(9) . . ?
 C16 C15 H15 120.2 . . ?
 C15 C16 H16 120.8 . . ?
 C15 C16 C17 118.4(9) . . ?
 C17 C16 H16 120.8 . . ?
 N1 C17 C16 123.0(9) . . ?
 N1 C17 H17 118.5 . . ?
 C16 C17 H17 118.5 . . ?
 N5 C18 H18 118.9 . . ?
 N5 C18 C19 122.1(9) . . ?
 C19 C18 H18 118.9 . . ?
 C18 C19 H19 120.2 . . ?
 C20 C19 C18 119.6(9) . . ?
 C20 C19 H19 120.2 . . ?
 C19 C20 H20 120.1 . . ?
 C19 C20 C21 119.8(10) . . ?
 C21 C20 H20 120.1 . . ?
 C20 C21 H21 121.2 . . ?
 C22 C21 C20 117.6(9) . . ?
 C22 C21 H21 121.2 . . ?
 N5 C22 C21 122.2(9) . . ?
 N5 C22 C23 114.7(8) . . ?
 C21 C22 C23 122.9(9) . . ?
 N4 C23 C22 112.4(8) . . ?
 N4 C23 C24 121.0(8) . . ?
 C24 C23 C22 126.6(8) . . ?
 C23 C24 H24 119.8 . . ?
 C23 C24 C25 120.5(9) . . ?
 C25 C24 H24 119.8 . . ?
 C24 C25 C26 117.7(9) . . ?
 C24 C25 C28 121.2(9) . . ?
 C26 C25 C28 121.1(8) . . ?
 C25 C26 H26 120.0 . . ?
 C27 C26 C25 120.0(9) . . ?
 C27 C26 H26 120.0 . . ?
 N4 C27 C26 121.1(9) . . ?
 N4 C27 C35 112.0(8) . . ?
 C26 C27 C35 126.8(9) . . ?
 C29 C28 C25 120.2(9) . . ?
 C29 C28 C33 118.4(9) . . ?
 C33 C28 C25 121.3(8) . . ?
 C28 C29 H29 120.0 . . ?
 C28 C29 C30 120.1(9) . . ?
 C30 C29 H29 120.0 . . ?
 C29 C30 H30 119.6 . . ?
 C31 C30 C29 120.8(9) . . ?
 C31 C30 H30 119.6 . . ?
 C30 C31 C32 119.3(9) . . ?
 C30 C31 C34 120.5(9) . . ?
 C32 C31 C34 120.2(9) . . ?
 C31 C32 H32 119.4 . . ?
 C31 C32 C33 121.2(9) . . ?
 C33 C32 H32 119.4 . . ?
 C28 C33 H33 119.9 . . ?
 C32 C33 C28 120.1(9) . . ?
 C32 C33 H33 119.9 . . ?
 O3 C34 C31 115.2(8) . . ?
 O4 C34 O3 123.2(9) . . ?
 O4 C34 C31 121.6(9) . . ?
 N6 C35 C27 114.7(8) . . ?
 N6 C35 C36 121.8(9) . . ?
 C36 C35 C27 123.4(9) . . ?
 C35 C36 H36 120.6 . . ?
 C37 C36 C35 118.7(9) . . ?
 C37 C36 H36 120.6 . . ?
 C36 C37 H37 120.1 . . ?
 C38 C37 C36 119.8(10) . . ?
 C38 C37 H37 120.1 . . ?
 C37 C38 H38 120.7 . . ?
 C37 C38 C39 118.6(9) . . ?
 C39 C38 H38 120.7 . . ?
 N6 C39 C38 122.2(9) . . ?
 N6 C39 H39 118.9 . . ?
 C38 C39 H39 118.9 . . ?
 N3 C40 H40 119.2 . . ?
 N3 C40 C41 121.5(10) . . ?
 C41 C40 H40 119.2 . . ?
 C40 C41 H41 120.5 . . ?
 C42 C41 C40 119.0(9) . . ?
 C42 C41 H41 120.5 . . ?
 C41 C42 H42 120.7 . . ?
 C41 C42 C43 118.7(9) . . ?
 C43 C42 H42 120.7 . . ?
 C42 C43 H43 120.1 . . ?
 C42 C43 C44 119.8(9) . . ?
 C44 C43 H43 120.1 . . ?
 N3 C44 C11 116.5(8) . . ?
 N3 C44 C43 120.7(9) . . ?
 C43 C44 C11 122.8(9) . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Pb1 O1 C1 O2 -12.1(12) . . . . ?
 Pb1 O1 C1 C2 169.8(11) . . . . ?
 Pb1 O2 C1 O1 13.7(14) . . . . ?
 Pb1 O2 C1 C2 -168.2(9) . . . . ?
 Pb1 C1 C2 C3 117(4) . . . . ?
 Pb1 C1 C2 C7 -62(4) . . . . ?
 Pb2 O3 C34 O4 -2.5(11) . . . . ?
 Pb2 O3 C34 C31 178.5(6) . . . . ?
 Ni1 N1 C13 C10 -1.7(10) . . . . ?
 Ni1 N1 C13 C14 178.0(7) . . . . ?
 Ni1 N1 C17 C16 -176.8(7) . . . . ?
 Ni1 N2 C10 C9 -178.2(7) . . . . ?
 Ni1 N2 C10 C13 1.6(10) . . . . ?
 Ni1 N2 C11 C12 -178.1(7) . . . . ?
 Ni1 N2 C11 C44 2.4(10) . . . . ?
 Ni1 N3 C40 C41 -179.7(7) . . . . ?
 Ni1 N3 C44 C11 -0.8(10) . . . . ?
 Ni1 N3 C44 C43 179.7(7) . . . . ?
 Ni1 N4 C23 C22 2.1(10) . . . . ?
 Ni1 N4 C23 C24 -176.0(7) . . . . ?
 Ni1 N4 C27 C26 172.8(7) . . . . ?
 Ni1 N4 C27 C35 -5.4(10) . . . . ?
 Ni1 N5 C18 C19 -174.2(7) . . . . ?
 Ni1 N5 C22 C21 176.0(7) . . . . ?
 Ni1 N5 C22 C23 -0.3(10) . . . . ?
 Ni1 N6 C35 C27 -2.5(10) . . . . ?
 Ni1 N6 C35 C36 174.1(7) . . . . ?
 Ni1 N6 C39 C38 -170.5(7) . . . . ?
 O1 C1 C2 C3 -9.2(17) . . . . ?
 O1 C1 C2 C7 172.0(11) . . . . ?
 O2 C1 C2 C3 172.7(10) . . . . ?
 O2 C1 C2 C7 -6.1(17) . . . . ?
 N1 C13 C14 C15 -1.4(14) . . . . ?
 N2 C10 C13 N1 0.2(11) . . . . ?
 N2 C10 C13 C14 -179.4(9) . . . . ?
 N2 C11 C12 C8 -3.3(14) . . . . ?
 N2 C11 C44 N3 -0.9(12) . . . . ?
 N2 C11 C44 C43 178.6(8) . . . . ?
 N3 C40 C41 C42 0.4(16) . . . . ?
 N4 C23 C24 C25 2.8(14) . . . . ?
 N4 C27 C35 N6 5.0(11) . . . . ?
 N4 C27 C35 C36 -171.6(9) . . . . ?
 N5 C18 C19 C20 -0.9(15) . . . . ?
 N5 C22 C23 N4 -1.0(11) . . . . ?
 N5 C22 C23 C24 176.9(9) . . . . ?
 N6 C35 C36 C37 -2.2(15) . . . . ?
 C1 C2 C3 C4 -177.5(10) . . . . ?
 C1 C2 C7 C6 -179.8(10) . . . . ?
 C2 C3 C4 C5 -3.5(16) . . . . ?
 C3 C2 C7 C6 1.4(16) . . . . ?
 C3 C4 C5 C6 3.0(15) . . . . ?
 C3 C4 C5 C8 -178.1(10) . . . . ?
 C4 C5 C6 C7 -0.2(15) . . . . ?
 C4 C5 C8 C9 -52.3(14) . . . . ?
 C4 C5 C8 C12 128.9(10) . . . . ?
 C5 C6 C7 C2 -1.9(16) . . . . ?
 C5 C8 C9 C10 -175.9(9) . . . . ?
 C5 C8 C12 C11 179.4(9) . . . . ?
 C6 C5 C8 C9 126.6(10) . . . . ?
 C6 C5 C8 C12 -52.1(14) . . . . ?
 C7 C2 C3 C4 1.3(16) . . . . ?
 C8 C5 C6 C7 -179.2(9) . . . . ?
 C8 C9 C10 N2 -3.9(14) . . . . ?
 C8 C9 C10 C13 176.3(9) . . . . ?
 C9 C8 C12 C11 0.6(14) . . . . ?
 C9 C10 C13 N1 -180.0(9) . . . . ?
 C9 C10 C13 C14 0.4(15) . . . . ?
 C10 N2 C11 C12 2.3(13) . . . . ?
 C10 N2 C11 C44 -177.2(8) . . . . ?
 C10 C13 C14 C15 178.2(9) . . . . ?
 C11 N2 C10 C9 1.4(13) . . . . ?
 C11 N2 C10 C13 -178.8(8) . . . . ?
 C12 C8 C9 C10 2.9(14) . . . . ?
 C12 C11 C44 N3 179.6(9) . . . . ?
 C12 C11 C44 C43 -0.9(15) . . . . ?
 C13 N1 C17 C16 -0.8(14) . . . . ?
 C13 C14 C15 C16 0.7(14) . . . . ?
 C14 C15 C16 C17 0.0(14) . . . . ?
 C15 C16 C17 N1 0.1(14) . . . . ?
 C17 N1 C13 C10 -178.2(8) . . . . ?
 C17 N1 C13 C14 1.5(13) . . . . ?
 C18 N5 C22 C21 0.8(14) . . . . ?
 C18 N5 C22 C23 -175.6(8) . . . . ?
 C18 C19 C20 C21 0.3(15) . . . . ?
 C19 C20 C21 C22 0.8(15) . . . . ?
 C20 C21 C22 N5 -1.3(14) . . . . ?
 C20 C21 C22 C23 174.7(9) . . . . ?
 C21 C22 C23 N4 -177.3(8) . . . . ?
 C21 C22 C23 C24 0.6(15) . . . . ?
 C22 N5 C18 C19 0.4(14) . . . . ?
 C22 C23 C24 C25 -175.0(9) . . . . ?
 C23 N4 C27 C26 -2.5(13) . . . . ?
 C23 N4 C27 C35 179.4(8) . . . . ?
 C23 C24 C25 C26 -1.5(13) . . . . ?
 C23 C24 C25 C28 178.2(8) . . . . ?
 C24 C25 C26 C27 -1.6(13) . . . . ?
 C24 C25 C28 C29 -17.8(14) . . . . ?
 C24 C25 C28 C33 162.5(9) . . . . ?
 C25 C26 C27 N4 3.7(14) . . . . ?
 C25 C26 C27 C35 -178.5(9) . . . . ?
 C25 C28 C29 C30 179.9(9) . . . . ?
 C25 C28 C33 C32 -179.6(9) . . . . ?
 C26 C25 C28 C29 162.0(9) . . . . ?
 C26 C25 C28 C33 -17.8(14) . . . . ?
 C26 C27 C35 N6 -173.0(9) . . . . ?
 C26 C27 C35 C36 10.4(15) . . . . ?
 C27 N4 C23 C22 177.4(8) . . . . ?
 C27 N4 C23 C24 -0.7(13) . . . . ?
 C27 C35 C36 C37 174.1(9) . . . . ?
 C28 C25 C26 C27 178.6(8) . . . . ?
 C28 C29 C30 C31 -0.5(14) . . . . ?
 C29 C28 C33 C32 0.7(14) . . . . ?
 C29 C30 C31 C32 1.1(14) . . . . ?
 C29 C30 C31 C34 -179.4(9) . . . . ?
 C30 C31 C32 C33 -0.7(14) . . . . ?
 C30 C31 C34 O3 -7.0(13) . . . . ?
 C30 C31 C34 O4 174.0(9) . . . . ?
 C31 C32 C33 C28 -0.1(14) . . . . ?
 C32 C31 C34 O3 172.6(8) . . . . ?
 C32 C31 C34 O4 -6.4(14) . . . . ?
 C33 C28 C29 C30 -0.3(14) . . . . ?
 C34 C31 C32 C33 179.7(9) . . . . ?
 C35 N6 C39 C38 2.3(14) . . . . ?
 C35 C36 C37 C38 1.2(15) . . . . ?
 C36 C37 C38 C39 1.3(15) . . . . ?
 C37 C38 C39 N6 -3.2(15) . . . . ?
 C39 N6 C35 C27 -176.2(8) . . . . ?
 C39 N6 C35 C36 0.5(14) . . . . ?
 C40 N3 C44 C11 -179.0(9) . . . . ?
 C40 N3 C44 C43 1.4(14) . . . . ?
 C40 C41 C42 C43 1.0(15) . . . . ?
 C41 C42 C43 C44 -1.2(15) . . . . ?
 C42 C43 C44 N3 0.0(14) . . . . ?
 C42 C43 C44 C11 -179.5(9) . . . . ?
 C44 N3 C40 C41 -1.7(15) . . . . ?
 C44 C11 C12 C8 176.2(9) . . . . ?

_smtbx_masks_special_details
;
A solvent mask was calculated and 24 electrons were 
found in a volume of 86Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.5[H2O] per formula unit 
which account for 30 electrons 
per unit cell.
;
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.500 0.000 0.000 42.8 11.5 '1.5 H2O'
 2 0.500 0.500 0.500 42.8 11.5 '1.5 H2O'

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_olex2_submission_special_instructions  'No special instructions were received'
#===end
data_TJU-59(Cl)-Fe(tpy)2
_audit_creation_date               2025-02-13
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. 
 (2009), J. Appl. Cryst. 42, 339-341. 
  
Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. 
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C44 H28 Cl4 Fe N6 O4 Pb2, 2[H2O]'
_chemical_formula_sum              'C44 H32 Cl4 Fe N6 O6 Pb2'
_chemical_formula_weight           1352.78
_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'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 '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                     12.629(3)
_cell_length_b                     17.519(4)
_cell_length_c                     18.925(4)
_cell_angle_alpha                  90
_cell_angle_beta                   95.414(8)
_cell_angle_gamma                  90
_cell_volume                       4168.3(16)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9901
_cell_measurement_temperature      286.00
_cell_measurement_theta_max        26.34
_cell_measurement_theta_min        2.56
_shelx_estimated_absorpt_T_max     0.355
_shelx_estimated_absorpt_T_min     0.355
_exptl_absorpt_coefficient_mu      8.717
_exptl_absorpt_correction_T_max    0.7454
_exptl_absorpt_correction_T_min    0.5886
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1089 before and 0.0760 after correction. 
The Ratio of minimum to maximum transmission is 0.7896. 
The λ/2 correction factor is Not present. 
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      2.156
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               2576
_exptl_crystal_size_max            0.15
_exptl_crystal_size_mid            0.15
_exptl_crystal_size_min            0.15
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0623
_diffrn_reflns_av_unetI/netI       0.0289
_diffrn_reflns_Laue_measured_fraction_full  0.974
_diffrn_reflns_Laue_measured_fraction_max  0.974
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         20
_diffrn_reflns_limit_k_min         -20
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              60848
_diffrn_reflns_point_group_measured_fraction_full  0.974
_diffrn_reflns_point_group_measured_fraction_max  0.974
_diffrn_reflns_theta_full          24.437
_diffrn_reflns_theta_max           24.437
_diffrn_reflns_theta_min           2.455
_diffrn_ambient_temperature        286.00
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.974
_diffrn_measured_fraction_theta_max  0.974
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_diffrn_source_current             30.0
_diffrn_source_power               1.5
_diffrn_source_voltage             50.0
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  5853
_reflns_number_total               6713
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.40B (?, 2016)'
_computing_data_collection         'Bruker APEX2'
_computing_data_reduction          'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           1.884
_refine_diff_density_min           -2.253
_refine_diff_density_rms           0.172
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.091
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       550
_refine_ls_number_reflns           6713
_refine_ls_number_restraints       595
_refine_ls_R_factor_all            0.0616
_refine_ls_R_factor_gt             0.0526
_refine_ls_restrained_S_all        1.053
_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)+(0.0100P)²+80.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1084
_refine_ls_wR_factor_ref           0.1130
_refine_special_details            ?
_olex2_refinement_description
;
1. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
3.a Aromatic/amide H refined with riding coordinates:
 C00X(H00X), C01B(H01B), C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C12(H12),
 C14(H14), C014(H014), C15(H15), C015(H015), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C24(H24), C26(H26), C29(H29), C30(H30), C32(H32),
  C33(H33), C36(H36), C37(H37), C38(H38), C39(H39)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Pb1 Pb 0.83131(5) 0.01802(3) 0.68343(3) 0.06441(18) Uani 1 1 d . U . . .
 Pb2 Pb 0.56131(3) 1.44974(2) 0.28404(2) 0.03687(12) Uani 1 1 d . U . . .
 Fe1 Fe 0.75871(10) 0.74016(7) 0.49925(6) 0.0226(3) Uani 1 1 d . U . . .
 Cl1 Cl 1.0321(3) -0.0107(2) 0.7093(3) 0.0891(13) Uani 1 1 d . U . . .
 Cl2 Cl 0.8045(3) 0.0128(2) 0.8208(2) 0.0755(10) Uani 1 1 d . U . . .
 Cl3 Cl 0.5631(3) 1.41845(15) 0.14730(14) 0.0508(7) Uani 1 1 d . U . . .
 Cl4 Cl 0.3501(2) 1.44785(16) 0.29072(16) 0.0493(7) Uani 1 1 d . U . . .
 O1 O 0.8586(8) 0.1193(5) 0.5895(5) 0.070(2) Uani 1 1 d . U . . .
 O2 O 0.8511(7) 0.1491(4) 0.7014(5) 0.059(2) Uani 1 1 d . U . . .
 O3 O 0.5902(6) 1.3235(4) 0.2924(4) 0.0421(16) Uani 1 1 d . U . . .
 O4 O 0.5806(7) 1.3576(4) 0.4030(4) 0.0456(18) Uani 1 1 d . U . . .
 N1 N 0.8208(6) 0.7427(4) 0.4072(4) 0.0268(14) Uani 1 1 d . U . . .
 N2 N 0.6898(6) 0.7727(4) 0.5844(4) 0.0250(13) Uani 1 1 d . U . . .
 N3 N 0.6257(6) 0.6989(4) 0.4503(4) 0.0266(14) Uani 1 1 d . U . . .
 N4 N 0.8992(6) 0.7468(4) 0.5547(4) 0.0284(14) Uani 1 1 d . U . . .
 N5 N 0.7779(6) 0.6362(4) 0.5220(4) 0.0229(13) Uani 1 1 d . U . . .
 N6 N 0.7375(6) 0.8437(4) 0.4765(4) 0.0224(13) Uani 1 1 d . U . . .
 C00P C 0.6152(7) 0.6214(5) 0.4552(5) 0.0256(16) Uani 1 1 d . U . . .
 C00X C 0.5264(7) 0.5837(6) 0.4212(5) 0.0313(18) Uani 1 1 d . U . . .
 H00X H 0.518961 0.531203 0.425945 0.038 Uiso 1 1 calc R U . . .
 C1 C 0.8504(10) 0.1681(6) 0.6369(7) 0.052(2) Uani 1 1 d . U . . .
 C01B C 0.5497(7) 0.7387(6) 0.4096(5) 0.0303(18) Uani 1 1 d . U . . .
 H01B H 0.557367 0.791239 0.404865 0.036 Uiso 1 1 calc R U . . .
 C2 C 0.8408(9) 0.2501(6) 0.6183(6) 0.0397(19) Uani 1 1 d . U . . .
 C3 C 0.8276(9) 0.2707(6) 0.5463(6) 0.040(2) Uani 1 1 d . U . . .
 H3 H 0.828653 0.233240 0.511594 0.048 Uiso 1 1 calc R U . . .
 C4 C 0.8131(9) 0.3452(6) 0.5270(6) 0.039(2) Uani 1 1 d . U . . .
 H4 H 0.799058 0.357660 0.479275 0.046 Uiso 1 1 calc R U . . .
 C5 C 0.8192(8) 0.4027(5) 0.5776(5) 0.0313(17) Uani 1 1 d . U . . .
 C6 C 0.8320(8) 0.3828(6) 0.6495(5) 0.0355(19) Uani 1 1 d . U . . .
 H6 H 0.833839 0.420583 0.684131 0.043 Uiso 1 1 calc R U . . .
 C7 C 0.8419(8) 0.3067(6) 0.6689(5) 0.0357(19) Uani 1 1 d . U . . .
 H7 H 0.849500 0.293694 0.716695 0.043 Uiso 1 1 calc R U . . .
 C8 C 0.8059(8) 0.4835(5) 0.5561(5) 0.0290(17) Uani 1 1 d . U . . .
 C9 C 0.7176(7) 0.5066(5) 0.5118(5) 0.0271(17) Uani 1 1 d . U . . .
 H9 H 0.668531 0.471016 0.492315 0.033 Uiso 1 1 calc R U . . .
 C10 C 0.7039(7) 0.5851(5) 0.4968(5) 0.0244(16) Uani 1 1 d . U . . .
 C11 C 0.8654(7) 0.6143(5) 0.5639(5) 0.0254(16) Uani 1 1 d . U . . .
 C12 C 0.8810(8) 0.5389(5) 0.5833(5) 0.0304(18) Uani 1 1 d . U . . .
 H12 H 0.939752 0.524695 0.613815 0.036 Uiso 1 1 calc R U . . .
 C13 C 0.9359(7) 0.6784(5) 0.5821(5) 0.0272(16) Uani 1 1 d . U . . .
 C14 C 1.0333(7) 0.6729(6) 0.6238(5) 0.0348(19) Uani 1 1 d . U . . .
 H14 H 1.057251 0.626070 0.642266 0.042 Uiso 1 1 calc R U . . .
 C014 C 0.4625(8) 0.7035(6) 0.3756(5) 0.0351(19) Uani 1 1 d . U . . .
 H014 H 0.411390 0.732330 0.348992 0.042 Uiso 1 1 calc R U . . .
 C15 C 1.0934(8) 0.7384(6) 0.6371(6) 0.041(2) Uani 1 1 d . U . . .
 H15 H 1.158538 0.736290 0.664327 0.050 Uiso 1 1 calc R U . . .
 C015 C 0.4498(8) 0.6256(6) 0.3804(5) 0.0358(19) Uani 1 1 d . U . . .
 H015 H 0.391046 0.601579 0.356839 0.043 Uiso 1 1 calc R U . . .
 C16 C 1.0558(8) 0.8058(6) 0.6097(6) 0.043(2) Uani 1 1 d . U . . .
 H16 H 1.095400 0.850124 0.618140 0.051 Uiso 1 1 calc R U . . .
 C17 C 0.9599(8) 0.8087(6) 0.5697(6) 0.037(2) Uani 1 1 d . U . . .
 H17 H 0.935529 0.855772 0.552166 0.044 Uiso 1 1 calc R U . . .
 C18 C 0.6756(7) 0.7307(5) 0.6416(5) 0.0281(17) Uani 1 1 d . U . . .
 H18 H 0.692434 0.679020 0.641193 0.034 Uiso 1 1 calc R U . . .
 C19 C 0.6370(8) 0.7611(6) 0.7011(5) 0.0339(19) Uani 1 1 d . U . . .
 H19 H 0.629147 0.730378 0.740370 0.041 Uiso 1 1 calc R U . . .
 C20 C 0.6101(8) 0.8368(6) 0.7023(5) 0.0359(19) Uani 1 1 d . U . . .
 H20 H 0.584388 0.858146 0.742377 0.043 Uiso 1 1 calc R U . . .
 C21 C 0.6217(8) 0.8810(5) 0.6430(5) 0.0311(18) Uani 1 1 d . U . . .
 H21 H 0.602108 0.932176 0.641980 0.037 Uiso 1 1 calc R U . . .
 C22 C 0.6630(7) 0.8480(5) 0.5852(5) 0.0242(15) Uani 1 1 d . U . . .
 C23 C 0.6866(7) 0.8895(5) 0.5212(4) 0.0235(15) Uani 1 1 d . U . . .
 C24 C 0.6633(7) 0.9647(5) 0.5037(5) 0.0261(17) Uani 1 1 d . U . . .
 H24 H 0.627529 0.995237 0.533912 0.031 Uiso 1 1 calc R U . . .
 C25 C 0.6945(7) 0.9945(5) 0.4393(5) 0.0248(16) Uani 1 1 d . U . . .
 C26 C 0.7493(7) 0.9475(5) 0.3971(5) 0.0261(16) Uani 1 1 d . U . . .
 H26 H 0.773771 0.966740 0.355808 0.031 Uiso 1 1 calc R U . . .
 C27 C 0.7685(7) 0.8716(5) 0.4159(5) 0.0254(16) Uani 1 1 d . U . . .
 C28 C 0.6681(7) 1.0754(5) 0.4192(5) 0.0255(16) Uani 1 1 d . U . . .
 C29 C 0.6400(8) 1.1291(5) 0.4691(5) 0.0316(18) Uani 1 1 d . U . . .
 H29 H 0.636950 1.114314 0.516055 0.038 Uiso 1 1 calc R U . . .
 C30 C 0.6170(8) 1.2031(5) 0.4496(5) 0.0336(19) Uani 1 1 d . U . . .
 H30 H 0.597521 1.237607 0.483422 0.040 Uiso 1 1 calc R U . . .
 C31 C 0.6225(7) 1.2274(5) 0.3793(5) 0.0285(17) Uani 1 1 d . U . . .
 C32 C 0.6497(8) 1.1742(5) 0.3293(5) 0.0292(18) Uani 1 1 d . U . . .
 H32 H 0.652333 1.188874 0.282239 0.035 Uiso 1 1 calc R U . . .
 C33 C 0.6727(8) 1.1006(5) 0.3492(5) 0.0306(18) Uani 1 1 d . U . . .
 H33 H 0.691901 1.066121 0.315295 0.037 Uiso 1 1 calc R U . . .
 C34 C 0.5964(8) 1.3090(5) 0.3585(5) 0.0337(18) Uani 1 1 d . U . . .
 C35 C 0.8182(7) 0.8124(5) 0.3751(5) 0.0267(16) Uani 1 1 d . U . . .
 C36 C 0.8579(8) 0.8229(6) 0.3096(5) 0.0347(19) Uani 1 1 d . U . . .
 H36 H 0.857083 0.870889 0.288547 0.042 Uiso 1 1 calc R U . . .
 C37 C 0.8988(8) 0.7602(6) 0.2764(5) 0.038(2) Uani 1 1 d . U . . .
 H37 H 0.926421 0.765856 0.232887 0.045 Uiso 1 1 calc R U . . .
 C38 C 0.8980(8) 0.6900(6) 0.3083(5) 0.037(2) Uani 1 1 d . U . . .
 H38 H 0.923377 0.647440 0.285761 0.045 Uiso 1 1 calc R U . . .
 C39 C 0.8603(8) 0.6826(5) 0.3727(5) 0.0322(18) Uani 1 1 d . U . . .
 H39 H 0.861487 0.634772 0.394028 0.039 Uiso 1 1 calc R U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Pb1 Cl1 2.587(4) . ?
 Pb1 Cl2 2.654(4) . ?
 Pb1 O1 2.558(9) . ?
 Pb1 O2 2.332(8) . ?
 Pb1 C1 2.790(11) . ?
 Pb2 Cl3 2.647(3) . ?
 Pb2 Cl4 2.682(3) . ?
 Pb2 O3 2.245(7) . ?
 Pb2 C34 2.854(9) . ?
 Fe1 N1 1.977(8) . ?
 Fe1 N2 1.986(8) . ?
 Fe1 N3 1.977(8) . ?
 Fe1 N4 1.977(8) . ?
 Fe1 N5 1.881(7) . ?
 Fe1 N6 1.877(7) . ?
 O1 C1 1.250(15) . ?
 O2 C1 1.264(15) . ?
 O3 C34 1.271(12) . ?
 O4 C34 1.227(12) . ?
 N1 C35 1.363(11) . ?
 N1 C39 1.357(11) . ?
 N2 C18 1.336(11) . ?
 N2 C22 1.362(11) . ?
 N3 C00P 1.368(11) . ?
 N3 C01B 1.363(11) . ?
 N4 C13 1.369(12) . ?
 N4 C17 1.343(12) . ?
 N5 C10 1.349(11) . ?
 N5 C11 1.353(11) . ?
 N6 C23 1.369(11) . ?
 N6 C27 1.339(11) . ?
 C00P C00X 1.404(13) . ?
 C00P C10 1.454(12) . ?
 C00X H00X 0.9300 . ?
 C00X C015 1.389(14) . ?
 C1 C2 1.483(15) . ?
 C01B H01B 0.9300 . ?
 C01B C014 1.370(14) . ?
 C2 C3 1.404(15) . ?
 C2 C7 1.377(15) . ?
 C3 H3 0.9300 . ?
 C3 C4 1.363(14) . ?
 C4 H4 0.9300 . ?
 C4 C5 1.387(14) . ?
 C5 C6 1.398(14) . ?
 C5 C8 1.478(13) . ?
 C6 H6 0.9300 . ?
 C6 C7 1.385(14) . ?
 C7 H7 0.9300 . ?
 C8 C9 1.391(13) . ?
 C8 C12 1.420(13) . ?
 C9 H9 0.9300 . ?
 C9 C10 1.411(12) . ?
 C11 C12 1.380(12) . ?
 C11 C13 1.455(13) . ?
 C12 H12 0.9300 . ?
 C13 C14 1.402(13) . ?
 C14 H14 0.9300 . ?
 C14 C15 1.386(14) . ?
 C014 H014 0.9300 . ?
 C014 C015 1.377(14) . ?
 C15 H15 0.9300 . ?
 C15 C16 1.356(16) . ?
 C015 H015 0.9300 . ?
 C16 H16 0.9300 . ?
 C16 C17 1.367(15) . ?
 C17 H17 0.9300 . ?
 C18 H18 0.9300 . ?
 C18 C19 1.377(13) . ?
 C19 H19 0.9300 . ?
 C19 C20 1.370(14) . ?
 C20 H20 0.9300 . ?
 C20 C21 1.384(13) . ?
 C21 H21 0.9300 . ?
 C21 C22 1.381(13) . ?
 C22 C23 1.466(12) . ?
 C23 C24 1.383(12) . ?
 C24 H24 0.9300 . ?
 C24 C25 1.416(12) . ?
 C25 C26 1.378(13) . ?
 C25 C28 1.498(12) . ?
 C26 H26 0.9300 . ?
 C26 C27 1.392(12) . ?
 C27 C35 1.468(12) . ?
 C28 C29 1.402(13) . ?
 C28 C33 1.402(13) . ?
 C29 H29 0.9300 . ?
 C29 C30 1.371(13) . ?
 C30 H30 0.9300 . ?
 C30 C31 1.405(13) . ?
 C31 C32 1.394(13) . ?
 C31 C34 1.511(13) . ?
 C32 H32 0.9300 . ?
 C32 C33 1.367(13) . ?
 C33 H33 0.9300 . ?
 C35 C36 1.393(13) . ?
 C36 H36 0.9300 . ?
 C36 C37 1.388(14) . ?
 C37 H37 0.9300 . ?
 C37 C38 1.371(15) . ?
 C38 H38 0.9300 . ?
 C38 C39 1.357(14) . ?
 C39 H39 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
 Cl1 Pb1 Cl2 91.22(14) . . ?
 Cl1 Pb1 C1 97.5(3) . . ?
 Cl2 Pb1 C1 111.4(3) . . ?
 O1 Pb1 Cl1 94.2(2) . . ?
 O1 Pb1 Cl2 137.9(2) . . ?
 O1 Pb1 C1 26.6(3) . . ?
 O2 Pb1 Cl1 94.3(2) . . ?
 O2 Pb1 Cl2 85.0(2) . . ?
 O2 Pb1 O1 53.0(3) . . ?
 O2 Pb1 C1 26.7(3) . . ?
 Cl3 Pb2 Cl4 98.26(10) . . ?
 Cl3 Pb2 C34 106.8(2) . . ?
 Cl4 Pb2 C34 94.3(2) . . ?
 O3 Pb2 Cl3 81.31(18) . . ?
 O3 Pb2 Cl4 98.1(2) . . ?
 O3 Pb2 C34 25.5(3) . . ?
 N1 Fe1 N2 161.6(3) . . ?
 N1 Fe1 N3 89.2(3) . . ?
 N1 Fe1 N4 93.2(3) . . ?
 N3 Fe1 N2 93.8(3) . . ?
 N3 Fe1 N4 161.9(3) . . ?
 N4 Fe1 N2 89.6(3) . . ?
 N5 Fe1 N1 99.8(3) . . ?
 N5 Fe1 N2 98.6(3) . . ?
 N5 Fe1 N3 80.8(3) . . ?
 N5 Fe1 N4 81.1(3) . . ?
 N6 Fe1 N1 80.6(3) . . ?
 N6 Fe1 N2 81.1(3) . . ?
 N6 Fe1 N3 98.5(3) . . ?
 N6 Fe1 N4 99.6(3) . . ?
 N6 Fe1 N5 179.2(3) . . ?
 C1 O1 Pb1 87.1(8) . . ?
 C1 O2 Pb1 97.3(7) . . ?
 C34 O3 Pb2 105.1(6) . . ?
 C35 N1 Fe1 114.7(6) . . ?
 C39 N1 Fe1 126.9(6) . . ?
 C39 N1 C35 118.3(8) . . ?
 C18 N2 Fe1 127.0(6) . . ?
 C18 N2 C22 118.2(8) . . ?
 C22 N2 Fe1 114.6(6) . . ?
 C00P N3 Fe1 114.5(6) . . ?
 C01B N3 Fe1 126.8(6) . . ?
 C01B N3 C00P 118.6(8) . . ?
 C13 N4 Fe1 113.8(6) . . ?
 C17 N4 Fe1 128.8(7) . . ?
 C17 N4 C13 117.4(8) . . ?
 C10 N5 Fe1 119.4(6) . . ?
 C10 N5 C11 121.2(7) . . ?
 C11 N5 Fe1 119.3(6) . . ?
 C23 N6 Fe1 119.3(6) . . ?
 C27 N6 Fe1 120.2(6) . . ?
 C27 N6 C23 120.5(7) . . ?
 N3 C00P C00X 121.0(8) . . ?
 N3 C00P C10 113.4(8) . . ?
 C00X C00P C10 125.7(8) . . ?
 C00P C00X H00X 120.3 . . ?
 C015 C00X C00P 119.3(9) . . ?
 C015 C00X H00X 120.3 . . ?
 O1 C1 Pb1 66.3(6) . . ?
 O1 C1 O2 121.4(10) . . ?
 O1 C1 C2 120.2(11) . . ?
 O2 C1 Pb1 56.0(6) . . ?
 O2 C1 C2 118.5(11) . . ?
 C2 C1 Pb1 168.9(9) . . ?
 N3 C01B H01B 119.1 . . ?
 N3 C01B C014 121.8(9) . . ?
 C014 C01B H01B 119.1 . . ?
 C3 C2 C1 118.6(10) . . ?
 C7 C2 C1 122.6(10) . . ?
 C7 C2 C3 118.8(9) . . ?
 C2 C3 H3 119.8 . . ?
 C4 C3 C2 120.4(10) . . ?
 C4 C3 H3 119.8 . . ?
 C3 C4 H4 119.6 . . ?
 C3 C4 C5 120.8(10) . . ?
 C5 C4 H4 119.6 . . ?
 C4 C5 C6 119.0(9) . . ?
 C4 C5 C8 120.5(9) . . ?
 C6 C5 C8 120.4(9) . . ?
 C5 C6 H6 120.1 . . ?
 C7 C6 C5 119.7(9) . . ?
 C7 C6 H6 120.1 . . ?
 C2 C7 C6 121.0(9) . . ?
 C2 C7 H7 119.5 . . ?
 C6 C7 H7 119.5 . . ?
 C9 C8 C5 120.6(8) . . ?
 C9 C8 C12 119.3(8) . . ?
 C12 C8 C5 120.0(8) . . ?
 C8 C9 H9 120.6 . . ?
 C8 C9 C10 118.7(8) . . ?
 C10 C9 H9 120.6 . . ?
 N5 C10 C00P 111.9(7) . . ?
 N5 C10 C9 120.5(8) . . ?
 C9 C10 C00P 127.5(8) . . ?
 N5 C11 C12 121.1(8) . . ?
 N5 C11 C13 111.5(7) . . ?
 C12 C11 C13 127.4(8) . . ?
 C8 C12 H12 120.5 . . ?
 C11 C12 C8 118.9(8) . . ?
 C11 C12 H12 120.5 . . ?
 N4 C13 C11 114.1(8) . . ?
 N4 C13 C14 121.5(8) . . ?
 C14 C13 C11 124.4(8) . . ?
 C13 C14 H14 120.7 . . ?
 C15 C14 C13 118.7(10) . . ?
 C15 C14 H14 120.7 . . ?
 C01B C014 H014 119.7 . . ?
 C01B C014 C015 120.6(9) . . ?
 C015 C014 H014 119.7 . . ?
 C14 C15 H15 120.5 . . ?
 C16 C15 C14 119.1(10) . . ?
 C16 C15 H15 120.5 . . ?
 C00X C015 H015 120.6 . . ?
 C014 C015 C00X 118.7(9) . . ?
 C014 C015 H015 120.6 . . ?
 C15 C16 H16 119.9 . . ?
 C15 C16 C17 120.3(10) . . ?
 C17 C16 H16 119.9 . . ?
 N4 C17 C16 123.0(10) . . ?
 N4 C17 H17 118.5 . . ?
 C16 C17 H17 118.5 . . ?
 N2 C18 H18 118.8 . . ?
 N2 C18 C19 122.3(8) . . ?
 C19 C18 H18 118.8 . . ?
 C18 C19 H19 120.1 . . ?
 C20 C19 C18 119.7(9) . . ?
 C20 C19 H19 120.1 . . ?
 C19 C20 H20 120.6 . . ?
 C19 C20 C21 118.8(9) . . ?
 C21 C20 H20 120.6 . . ?
 C20 C21 H21 120.5 . . ?
 C22 C21 C20 119.1(9) . . ?
 C22 C21 H21 120.5 . . ?
 N2 C22 C21 121.7(8) . . ?
 N2 C22 C23 113.6(8) . . ?
 C21 C22 C23 124.6(8) . . ?
 N6 C23 C22 111.4(7) . . ?
 N6 C23 C24 120.8(8) . . ?
 C24 C23 C22 127.8(8) . . ?
 C23 C24 H24 120.4 . . ?
 C23 C24 C25 119.1(8) . . ?
 C25 C24 H24 120.4 . . ?
 C24 C25 C28 119.7(8) . . ?
 C26 C25 C24 118.4(8) . . ?
 C26 C25 C28 122.0(8) . . ?
 C25 C26 H26 119.8 . . ?
 C25 C26 C27 120.5(8) . . ?
 C27 C26 H26 119.8 . . ?
 N6 C27 C26 120.6(8) . . ?
 N6 C27 C35 111.5(7) . . ?
 C26 C27 C35 127.9(8) . . ?
 C29 C28 C25 121.9(8) . . ?
 C29 C28 C33 117.5(8) . . ?
 C33 C28 C25 120.7(8) . . ?
 C28 C29 H29 119.5 . . ?
 C30 C29 C28 120.9(8) . . ?
 C30 C29 H29 119.5 . . ?
 C29 C30 H30 119.6 . . ?
 C29 C30 C31 120.8(9) . . ?
 C31 C30 H30 119.6 . . ?
 C30 C31 C34 120.3(8) . . ?
 C32 C31 C30 118.6(8) . . ?
 C32 C31 C34 121.1(8) . . ?
 C31 C32 H32 119.9 . . ?
 C33 C32 C31 120.1(8) . . ?
 C33 C32 H32 119.9 . . ?
 C28 C33 H33 119.0 . . ?
 C32 C33 C28 122.0(9) . . ?
 C32 C33 H33 119.0 . . ?
 O3 C34 Pb2 49.4(5) . . ?
 O3 C34 C31 115.9(8) . . ?
 O4 C34 Pb2 73.3(5) . . ?
 O4 C34 O3 122.6(9) . . ?
 O4 C34 C31 121.5(9) . . ?
 C31 C34 Pb2 165.1(7) . . ?
 N1 C35 C27 113.1(8) . . ?
 N1 C35 C36 121.3(8) . . ?
 C36 C35 C27 125.6(8) . . ?
 C35 C36 H36 120.7 . . ?
 C37 C36 C35 118.6(9) . . ?
 C37 C36 H36 120.7 . . ?
 C36 C37 H37 120.2 . . ?
 C38 C37 C36 119.5(9) . . ?
 C38 C37 H37 120.2 . . ?
 C37 C38 H38 120.1 . . ?
 C39 C38 C37 119.8(9) . . ?
 C39 C38 H38 120.1 . . ?
 N1 C39 H39 118.8 . . ?
 C38 C39 N1 122.4(9) . . ?
 C38 C39 H39 118.8 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Pb1 O1 C1 O2 10.9(12) . . . . ?
 Pb1 O1 C1 C2 -169.9(11) . . . . ?
 Pb1 O2 C1 O1 -12.0(14) . . . . ?
 Pb1 O2 C1 C2 168.7(9) . . . . ?
 Pb1 C1 C2 C3 -115(4) . . . . ?
 Pb1 C1 C2 C7 63(5) . . . . ?
 Pb2 O3 C34 O4 4.7(12) . . . . ?
 Pb2 O3 C34 C31 -176.5(7) . . . . ?
 Fe1 N1 C35 C27 -0.4(10) . . . . ?
 Fe1 N1 C35 C36 -179.3(7) . . . . ?
 Fe1 N1 C39 C38 177.7(7) . . . . ?
 Fe1 N2 C18 C19 172.9(7) . . . . ?
 Fe1 N2 C22 C21 -175.1(7) . . . . ?
 Fe1 N2 C22 C23 2.3(9) . . . . ?
 Fe1 N3 C00P C00X -178.0(7) . . . . ?
 Fe1 N3 C00P C10 1.1(10) . . . . ?
 Fe1 N3 C01B C014 177.1(7) . . . . ?
 Fe1 N4 C13 C11 1.2(10) . . . . ?
 Fe1 N4 C13 C14 -178.9(7) . . . . ?
 Fe1 N4 C17 C16 179.2(8) . . . . ?
 Fe1 N5 C10 C00P -1.4(10) . . . . ?
 Fe1 N5 C10 C9 178.6(7) . . . . ?
 Fe1 N5 C11 C12 178.2(7) . . . . ?
 Fe1 N5 C11 C13 -3.0(10) . . . . ?
 Fe1 N6 C23 C22 4.1(10) . . . . ?
 Fe1 N6 C23 C24 -175.6(7) . . . . ?
 Fe1 N6 C27 C26 177.4(7) . . . . ?
 Fe1 N6 C27 C35 -0.6(10) . . . . ?
 O1 C1 C2 C3 8.0(18) . . . . ?
 O1 C1 C2 C7 -173.5(11) . . . . ?
 O2 C1 C2 C3 -172.7(11) . . . . ?
 O2 C1 C2 C7 5.8(18) . . . . ?
 N1 Fe1 N5 C10 -86.0(7) . . . . ?
 N1 Fe1 N5 C11 94.6(7) . . . . ?
 N1 Fe1 N6 C23 178.0(7) . . . . ?
 N1 Fe1 N6 C27 0.3(7) . . . . ?
 N1 C35 C36 C37 1.3(15) . . . . ?
 N2 Fe1 N5 C10 94.1(7) . . . . ?
 N2 Fe1 N5 C11 -85.3(7) . . . . ?
 N2 Fe1 N6 C23 -2.4(6) . . . . ?
 N2 Fe1 N6 C27 180.0(7) . . . . ?
 N2 C18 C19 C20 1.1(15) . . . . ?
 N2 C22 C23 N6 -4.0(11) . . . . ?
 N2 C22 C23 C24 175.7(9) . . . . ?
 N3 Fe1 N5 C10 1.6(6) . . . . ?
 N3 Fe1 N5 C11 -177.8(7) . . . . ?
 N3 Fe1 N6 C23 90.2(7) . . . . ?
 N3 Fe1 N6 C27 -87.4(7) . . . . ?
 N3 C00P C00X C015 1.9(14) . . . . ?
 N3 C00P C10 N5 0.1(11) . . . . ?
 N3 C00P C10 C9 -179.9(9) . . . . ?
 N3 C01B C014 C015 -1.3(15) . . . . ?
 N4 Fe1 N5 C10 -177.7(7) . . . . ?
 N4 Fe1 N5 C11 2.9(6) . . . . ?
 N4 Fe1 N6 C23 -90.4(7) . . . . ?
 N4 Fe1 N6 C27 92.0(7) . . . . ?
 N4 C13 C14 C15 -0.2(14) . . . . ?
 N5 C11 C12 C8 2.8(14) . . . . ?
 N5 C11 C13 N4 1.0(11) . . . . ?
 N5 C11 C13 C14 -178.9(8) . . . . ?
 N6 C23 C24 C25 -1.2(13) . . . . ?
 N6 C27 C35 N1 0.6(11) . . . . ?
 N6 C27 C35 C36 179.4(9) . . . . ?
 C00P N3 C01B C014 2.0(13) . . . . ?
 C00P C00X C015 C014 -1.1(15) . . . . ?
 C00X C00P C10 N5 179.2(8) . . . . ?
 C00X C00P C10 C9 -0.8(15) . . . . ?
 C1 C2 C3 C4 176.7(11) . . . . ?
 C1 C2 C7 C6 -179.5(10) . . . . ?
 C01B N3 C00P C00X -2.3(13) . . . . ?
 C01B N3 C00P C10 176.8(8) . . . . ?
 C01B C014 C015 C00X 0.8(15) . . . . ?
 C2 C3 C4 C5 4.9(17) . . . . ?
 C3 C2 C7 C6 -1.0(16) . . . . ?
 C3 C4 C5 C6 -5.0(16) . . . . ?
 C3 C4 C5 C8 178.6(10) . . . . ?
 C4 C5 C6 C7 2.1(15) . . . . ?
 C4 C5 C8 C9 52.4(14) . . . . ?
 C4 C5 C8 C12 -130.5(10) . . . . ?
 C5 C6 C7 C2 0.9(16) . . . . ?
 C5 C8 C9 C10 175.3(9) . . . . ?
 C5 C8 C12 C11 -178.4(9) . . . . ?
 C6 C5 C8 C9 -124.0(11) . . . . ?
 C6 C5 C8 C12 53.2(14) . . . . ?
 C7 C2 C3 C4 -1.8(17) . . . . ?
 C8 C5 C6 C7 178.5(9) . . . . ?
 C8 C9 C10 N5 3.5(13) . . . . ?
 C8 C9 C10 C00P -176.5(9) . . . . ?
 C9 C8 C12 C11 -1.3(14) . . . . ?
 C10 N5 C11 C12 -1.2(13) . . . . ?
 C10 N5 C11 C13 177.6(8) . . . . ?
 C10 C00P C00X C015 -177.1(9) . . . . ?
 C11 N5 C10 C00P 178.0(8) . . . . ?
 C11 N5 C10 C9 -2.0(13) . . . . ?
 C11 C13 C14 C15 179.7(9) . . . . ?
 C12 C8 C9 C10 -1.8(14) . . . . ?
 C12 C11 C13 N4 179.7(9) . . . . ?
 C12 C11 C13 C14 -0.2(15) . . . . ?
 C13 N4 C17 C16 1.1(14) . . . . ?
 C13 C11 C12 C8 -175.8(9) . . . . ?
 C13 C14 C15 C16 0.4(15) . . . . ?
 C14 C15 C16 C17 0.1(16) . . . . ?
 C15 C16 C17 N4 -0.9(17) . . . . ?
 C17 N4 C13 C11 179.6(8) . . . . ?
 C17 N4 C13 C14 -0.5(13) . . . . ?
 C18 N2 C22 C21 -0.2(13) . . . . ?
 C18 N2 C22 C23 177.2(8) . . . . ?
 C18 C19 C20 C21 0.5(15) . . . . ?
 C19 C20 C21 C22 -1.8(15) . . . . ?
 C20 C21 C22 N2 1.7(14) . . . . ?
 C20 C21 C22 C23 -175.4(9) . . . . ?
 C21 C22 C23 N6 173.3(9) . . . . ?
 C21 C22 C23 C24 -7.0(15) . . . . ?
 C22 N2 C18 C19 -1.2(13) . . . . ?
 C22 C23 C24 C25 179.1(9) . . . . ?
 C23 N6 C27 C26 -0.2(13) . . . . ?
 C23 N6 C27 C35 -178.2(8) . . . . ?
 C23 C24 C25 C26 -1.4(13) . . . . ?
 C23 C24 C25 C28 179.0(8) . . . . ?
 C24 C25 C26 C27 3.3(13) . . . . ?
 C24 C25 C28 C29 17.8(13) . . . . ?
 C24 C25 C28 C33 -163.4(9) . . . . ?
 C25 C26 C27 N6 -2.5(14) . . . . ?
 C25 C26 C27 C35 175.2(9) . . . . ?
 C25 C28 C29 C30 179.5(9) . . . . ?
 C25 C28 C33 C32 -179.6(9) . . . . ?
 C26 C25 C28 C29 -161.8(9) . . . . ?
 C26 C25 C28 C33 17.0(14) . . . . ?
 C26 C27 C35 N1 -177.2(9) . . . . ?
 C26 C27 C35 C36 1.5(16) . . . . ?
 C27 N6 C23 C22 -178.2(8) . . . . ?
 C27 N6 C23 C24 2.0(13) . . . . ?
 C27 C35 C36 C37 -177.4(9) . . . . ?
 C28 C25 C26 C27 -177.2(8) . . . . ?
 C28 C29 C30 C31 -0.9(16) . . . . ?
 C29 C28 C33 C32 -0.7(14) . . . . ?
 C29 C30 C31 C32 1.3(15) . . . . ?
 C29 C30 C31 C34 179.7(9) . . . . ?
 C30 C31 C32 C33 -1.4(14) . . . . ?
 C30 C31 C34 Pb2 178(2) . . . . ?
 C30 C31 C34 O3 -171.3(9) . . . . ?
 C30 C31 C34 O4 7.5(15) . . . . ?
 C31 C32 C33 C28 1.1(15) . . . . ?
 C32 C31 C34 Pb2 -3(3) . . . . ?
 C32 C31 C34 O3 7.1(14) . . . . ?
 C32 C31 C34 O4 -174.1(10) . . . . ?
 C33 C28 C29 C30 0.6(15) . . . . ?
 C34 C31 C32 C33 -179.8(9) . . . . ?
 C35 N1 C39 C38 0.8(14) . . . . ?
 C35 C36 C37 C38 0.7(15) . . . . ?
 C36 C37 C38 C39 -1.8(16) . . . . ?
 C37 C38 C39 N1 1.1(16) . . . . ?
 C39 N1 C35 C27 176.8(8) . . . . ?
 C39 N1 C35 C36 -2.0(13) . . . . ?

_smtbx_masks_special_details
;
A solvent mask was calculated and 72 electrons were 
found in a volume of 88Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[H2O] per formula unit 
which account for 80 electrons 
per unit cell. 
;
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.000 0.000 0.500 44.1 35.5 '4 H2O'
 2 0.000 0.500 0.000 44.1 35.5 '4 H2O'

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_olex2_submission_special_instructions  'No special instructions were received'
