data_TJU-59(Br)-Co(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. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C44 H28 Br4 Co N6 O4 Pb2'
_chemical_formula_sum              'C44 H28 Br4 Co N6 O4 Pb2'
_chemical_formula_weight           1497.67
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Br' 'Br' -0.2901 2.4595
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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                     12.862(5)
_cell_length_b                     17.754(7)
_cell_length_c                     19.260(7)
_cell_angle_alpha                  90
_cell_angle_beta                   94.926(11)
_cell_angle_gamma                  90
_cell_volume                       4382(3)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      1558
_cell_measurement_temperature      296.00
_cell_measurement_theta_max        18.46
_cell_measurement_theta_min        2.79
_shelx_estimated_absorpt_T_max     0.240
_shelx_estimated_absorpt_T_min     0.182
_exptl_absorpt_coefficient_mu      11.738
_exptl_absorpt_correction_T_max    0.7451
_exptl_absorpt_correction_T_min    0.4182
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1448 before and 0.0830 after correction.
The Ratio of minimum to maximum transmission is 0.5613.
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      2.270
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               2788
_exptl_crystal_size_max            0.22
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.17
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1644
_diffrn_reflns_av_unetI/netI       0.0823
_diffrn_reflns_Laue_measured_fraction_full  0.981
_diffrn_reflns_Laue_measured_fraction_max  0.981
_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              55219
_diffrn_reflns_point_group_measured_fraction_full  0.981
_diffrn_reflns_point_group_measured_fraction_max  0.981
_diffrn_reflns_theta_full          24.435
_diffrn_reflns_theta_max           24.435
_diffrn_reflns_theta_min           2.413
_diffrn_ambient_temperature        296.00
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.981
_diffrn_measured_fraction_theta_max  0.981
_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                  4601
_reflns_number_total               7098
_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           2.029
_refine_diff_density_min           -2.066
_refine_diff_density_rms           0.253
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.062
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       454
_refine_ls_number_reflns           7098
_refine_ls_number_restraints       570
_refine_ls_R_factor_all            0.1365
_refine_ls_R_factor_gt             0.0849
_refine_ls_restrained_S_all        1.027
_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)+(0.0100P)²+200.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1538
_refine_ls_wR_factor_ref           0.1767
_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:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C19(H19), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33),
  C34(H34), C35(H35), C36(H36), C22(H22), C23(H23), C25(H25), C26(H26),
 C38(H38), C39(H39), C41(H41), C42(H42)
3.b Fitted hexagon refined as free rotating group:
 N1(C1,C2,C3,C4,C5), N2(C6,C7,C8,C9,C10), N3(C11,C12,C13,C14,C15), N4(C16,C17,
 C18,C19,C20), N5(C27,C28,C29,C30,C31), N6(C32,C33,C34,C35,C36), C21(C22,C23,
 C24,C25,C26), C37(C38,C39,C40,C41,C42)
;
_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
 Pb1 Pb 0.56148(7) 1.44217(4) 0.28936(4) 0.0450(2) Uani 1 1 d . U . . .
 Pb2 Pb 0.82408(8) 1.47601(6) 0.17720(6) 0.0742(3) Uani 1 1 d . U . . .
 Br1 Br 0.56274(18) 1.41210(11) 0.14748(10) 0.0524(6) Uani 1 1 d . U . . .
 Br2 Br 0.34039(18) 1.44592(12) 0.29453(11) 0.0541(5) Uani 1 1 d . U . . .
 Br3 Br 0.7970(2) 1.48930(15) 0.32299(15) 0.0765(7) Uani 1 1 d . U . . .
 Br4 Br 1.0288(2) 1.51521(19) 0.2015(2) 0.1083(11) Uani 1 1 d . U . . .
 Co1 Co 0.75838(18) 0.74149(13) 0.49980(12) 0.0310(5) Uani 1 1 d . U . . .
 O1 O 0.5834(12) 1.3505(7) 0.4037(7) 0.054(3) Uani 1 1 d . U . . .
 O2 O 0.5911(11) 1.3174(7) 0.2948(6) 0.049(3) Uani 1 1 d . U . . .
 O3 O 0.8493(12) 0.1537(8) 0.6987(8) 0.067(4) Uani 1 1 d . U . . .
 O4 O 0.8536(13) 0.1253(8) 0.5876(9) 0.072(4) Uani 1 1 d . U . . .
 N1 N 0.6896(8) 0.7770(5) 0.5851(4) 0.035(2) Uani 1 1 d G U . . .
 C1 C 0.6606(9) 0.8524(5) 0.5822(4) 0.037(3) Uani 1 1 d G U . . .
 C2 C 0.6188(10) 0.8859(4) 0.6388(6) 0.040(3) Uani 1 1 d G U . . .
 H2 H 0.599414 0.936341 0.636811 0.048 Uiso 1 1 calc R U . . .
 C3 C 0.6060(10) 0.8439(6) 0.6984(5) 0.043(3) Uani 1 1 d G U . . .
 H3 H 0.578055 0.866279 0.736268 0.052 Uiso 1 1 calc R U . . .
 C4 C 0.6350(10) 0.7685(6) 0.7013(4) 0.043(3) Uani 1 1 d G U . . .
 H4 H 0.626428 0.740374 0.741197 0.052 Uiso 1 1 calc R U . . .
 C5 C 0.6768(9) 0.7350(4) 0.6447(5) 0.040(3) Uani 1 1 d G U . . .
 H5 H 0.696160 0.684531 0.646670 0.048 Uiso 1 1 calc R U . . .
 N2 N 0.7356(8) 0.8435(4) 0.4767(5) 0.033(2) Uani 1 1 d G U . . .
 C6 C 0.6829(9) 0.8897(5) 0.5202(4) 0.034(2) Uani 1 1 d G U . . .
 C7 C 0.6613(9) 0.9640(5) 0.5015(5) 0.034(3) Uani 1 1 d G U . . .
 H7 H 0.626005 0.994906 0.530605 0.040 Uiso 1 1 calc R U . . .
 C8 C 0.6923(9) 0.9922(4) 0.4392(5) 0.036(3) Uani 1 1 d G U . . .
 C9 C 0.7450(9) 0.9460(5) 0.3956(4) 0.035(3) Uani 1 1 d G U . . .
 H9 H 0.765802 0.964870 0.353930 0.042 Uiso 1 1 calc R U . . .
 C10 C 0.7666(8) 0.8717(5) 0.4144(5) 0.034(2) Uani 1 1 d G U . . .
 N3 N 0.8210(9) 0.7448(5) 0.4065(4) 0.038(2) Uani 1 1 d G U . . .
 C11 C 0.8181(9) 0.8156(5) 0.3756(5) 0.037(3) Uani 1 1 d G U . . .
 C12 C 0.8557(10) 0.8255(5) 0.3107(5) 0.041(3) Uani 1 1 d G U . . .
 H12 H 0.853678 0.872854 0.289982 0.049 Uiso 1 1 calc R U . . .
 C13 C 0.8963(10) 0.7645(6) 0.2766(5) 0.045(3) Uani 1 1 d G U . . .
 H13 H 0.921468 0.771122 0.233194 0.053 Uiso 1 1 calc R U . . .
 C14 C 0.8993(10) 0.6937(5) 0.3075(6) 0.044(3) Uani 1 1 d G U . . .
 H14 H 0.926458 0.652931 0.284757 0.053 Uiso 1 1 calc R U . . .
 C15 C 0.8617(10) 0.6839(4) 0.3724(6) 0.043(3) Uani 1 1 d G U . . .
 H15 H 0.863657 0.636472 0.393110 0.052 Uiso 1 1 calc R U . . .
 N4 N 0.7778(8) 0.6372(4) 0.5229(5) 0.034(2) Uani 1 1 d G U . . .
 C16 C 0.8651(7) 0.6144(5) 0.5652(6) 0.035(3) Uani 1 1 d G U . . .
 C17 C 0.8794(7) 0.5387(6) 0.5818(6) 0.037(3) Uani 1 1 d G U . . .
 H17 H 0.937836 0.523497 0.610116 0.044 Uiso 1 1 calc R U . . .
 C18 C 0.8064(9) 0.4858(4) 0.5560(6) 0.040(3) Uani 1 1 d G U . . .
 C19 C 0.7191(7) 0.5085(5) 0.5136(6) 0.034(3) Uani 1 1 d G U . . .
 H19 H 0.670302 0.473094 0.496357 0.041 Uiso 1 1 calc R U . . .
 C20 C 0.7048(7) 0.5842(5) 0.4971(5) 0.032(2) Uani 1 1 d G U . . .
 N5 N 0.9065(7) 0.7435(6) 0.5580(6) 0.044(3) Uani 1 1 d G U . . .
 C27 C 0.9350(8) 0.6727(5) 0.5839(6) 0.040(3) Uani 1 1 d G U . . .
 C28 C 1.0286(9) 0.6635(6) 0.6249(6) 0.045(3) Uani 1 1 d G U . . .
 H28 H 1.047684 0.616125 0.642226 0.054 Uiso 1 1 calc R U . . .
 C29 C 1.0935(7) 0.7250(7) 0.6398(6) 0.054(4) Uani 1 1 d G U . . .
 H29 H 1.156081 0.718798 0.667183 0.065 Uiso 1 1 calc R U . . .
 C30 C 1.0649(9) 0.7958(6) 0.6138(7) 0.055(4) Uani 1 1 d G U . . .
 H30 H 1.108382 0.836915 0.623853 0.066 Uiso 1 1 calc R U . . .
 C31 C 0.9714(9) 0.8050(5) 0.5729(7) 0.051(3) Uani 1 1 d G U . . .
 H31 H 0.952288 0.852361 0.555565 0.061 Uiso 1 1 calc R U . . .
 N6 N 0.6220(7) 0.6946(5) 0.4497(5) 0.035(2) Uani 1 1 d G U . . .
 C32 C 0.6168(7) 0.6170(5) 0.4583(5) 0.034(3) Uani 1 1 d G U . . .
 C33 C 0.5328(8) 0.5768(4) 0.4268(6) 0.038(3) Uani 1 1 d G U . . .
 H33 H 0.529335 0.524888 0.432555 0.045 Uiso 1 1 calc R U . . .
 C34 C 0.4540(7) 0.6142(6) 0.3867(6) 0.045(3) Uani 1 1 d G U . . .
 H34 H 0.397756 0.587338 0.365581 0.054 Uiso 1 1 calc R U . . .
 C35 C 0.4591(7) 0.6918(6) 0.3780(6) 0.045(3) Uani 1 1 d G U . . .
 H35 H 0.406382 0.716865 0.351195 0.054 Uiso 1 1 calc R U . . .
 C36 C 0.5431(8) 0.7320(4) 0.4096(6) 0.041(3) Uani 1 1 d G U . . .
 H36 H 0.546587 0.783943 0.403784 0.049 Uiso 1 1 calc R U . . .
 C21 C 0.8192(10) 0.4043(5) 0.5778(6) 0.041(3) Uani 1 1 d G U . . .
 C22 C 0.8325(10) 0.3849(6) 0.6480(5) 0.045(3) Uani 1 1 d G U . . .
 H22 H 0.834983 0.422340 0.681874 0.054 Uiso 1 1 calc R U . . .
 C23 C 0.8421(11) 0.3097(7) 0.6674(5) 0.047(3) Uani 1 1 d G U . . .
 H23 H 0.851058 0.296751 0.714317 0.057 Uiso 1 1 calc R U . . .
 C24 C 0.8384(11) 0.2538(5) 0.6167(6) 0.051(3) Uani 1 1 d G U . . .
 C25 C 0.8251(11) 0.2732(6) 0.5466(6) 0.050(3) Uani 1 1 d G U . . .
 H25 H 0.822633 0.235767 0.512658 0.060 Uiso 1 1 calc R U . . .
 C26 C 0.8155(11) 0.3484(6) 0.5271(4) 0.045(3) Uani 1 1 d G U . . .
 H26 H 0.806558 0.361356 0.480214 0.054 Uiso 1 1 calc R U . . .
 C37 C 0.6230(10) 1.2218(4) 0.3813(5) 0.038(3) Uani 1 1 d G U . . .
 C38 C 0.6499(10) 1.1712(6) 0.3308(4) 0.036(3) Uani 1 1 d G U . . .
 H38 H 0.652681 1.187021 0.284954 0.043 Uiso 1 1 calc R U . . .
 C39 C 0.6725(10) 1.0968(5) 0.3488(5) 0.038(3) Uani 1 1 d G U . . .
 H39 H 0.690475 1.062849 0.314982 0.046 Uiso 1 1 calc R U . . .
 C40 C 0.6683(10) 1.0730(4) 0.4172(5) 0.036(3) Uani 1 1 d G U . . .
 C41 C 0.6414(10) 1.1237(6) 0.4677(4) 0.037(3) Uani 1 1 d G U . . .
 H41 H 0.638573 1.107836 0.513542 0.045 Uiso 1 1 calc R U . . .
 C42 C 0.6188(10) 1.1981(5) 0.4497(5) 0.039(3) Uani 1 1 d G U . . .
 H42 H 0.600778 1.232009 0.483515 0.046 Uiso 1 1 calc R U . . .
 C43 C 0.5984(17) 1.3027(11) 0.3600(10) 0.047(3) Uani 1 1 d . U . . .
 C44 C 0.8470(19) 0.1704(13) 0.6351(13) 0.063(3) Uani 1 1 d . 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 Br1 2.786(2) . ?
 Pb1 Br2 2.855(3) . ?
 Pb1 Br3 3.156(3) . ?
 Pb1 O1 2.734(13) . ?
 Pb1 O2 2.248(13) . ?
 Pb1 C43 2.845(19) . ?
 Pb2 Br3 2.869(3) . ?
 Pb2 Br4 2.725(3) . ?
 Pb2 O3 2.357(15) 4_575 ?
 Pb2 O4 2.543(16) 4_575 ?
 Pb2 C44 2.75(2) 4_575 ?
 Co1 N1 2.032(7) . ?
 Co1 N2 1.882(7) . ?
 Co1 N3 2.033(8) . ?
 Co1 N4 1.916(7) . ?
 Co1 N5 2.126(9) . ?
 Co1 N6 2.101(8) . ?
 O1 C43 1.22(2) . ?
 O2 C43 1.28(2) . ?
 O3 C44 1.26(3) . ?
 O4 C44 1.22(3) . ?
 N1 C1 1.3900 . ?
 N1 C5 1.3900 . ?
 C1 C2 1.3900 . ?
 C1 C6 1.415(10) . ?
 C2 H2 0.9300 . ?
 C2 C3 1.3900 . ?
 C3 H3 0.9300 . ?
 C3 C4 1.3900 . ?
 C4 H4 0.9300 . ?
 C4 C5 1.3900 . ?
 C5 H5 0.9300 . ?
 N2 C6 1.3900 . ?
 N2 C10 1.3900 . ?
 C6 C7 1.3900 . ?
 C7 H7 0.9300 . ?
 C7 C8 1.3900 . ?
 C8 C9 1.3900 . ?
 C8 C40 1.520(10) . ?
 C9 H9 0.9300 . ?
 C9 C10 1.3900 . ?
 C10 C11 1.439(10) . ?
 N3 C11 1.3900 . ?
 N3 C15 1.3900 . ?
 C11 C12 1.3900 . ?
 C12 H12 0.9300 . ?
 C12 C13 1.3900 . ?
 C13 H13 0.9300 . ?
 C13 C14 1.3900 . ?
 C14 H14 0.9300 . ?
 C14 C15 1.3900 . ?
 C15 H15 0.9300 . ?
 N4 C16 1.3900 . ?
 N4 C20 1.3900 . ?
 C16 C17 1.3900 . ?
 C16 C27 1.398(11) . ?
 C17 H17 0.9300 . ?
 C17 C18 1.3900 . ?
 C18 C19 1.3900 . ?
 C18 C21 1.511(11) . ?
 C19 H19 0.9300 . ?
 C19 C20 1.3900 . ?
 C20 C32 1.426(10) . ?
 N5 C27 1.3900 . ?
 N5 C31 1.3900 . ?
 C27 C28 1.3900 . ?
 C28 H28 0.9300 . ?
 C28 C29 1.3900 . ?
 C29 H29 0.9300 . ?
 C29 C30 1.3900 . ?
 C30 H30 0.9300 . ?
 C30 C31 1.3900 . ?
 C31 H31 0.9300 . ?
 N6 C32 1.3900 . ?
 N6 C36 1.3900 . ?
 C32 C33 1.3900 . ?
 C33 H33 0.9300 . ?
 C33 C34 1.3900 . ?
 C34 H34 0.9300 . ?
 C34 C35 1.3900 . ?
 C35 H35 0.9300 . ?
 C35 C36 1.3900 . ?
 C36 H36 0.9300 . ?
 C21 C22 1.3900 . ?
 C21 C26 1.3900 . ?
 C22 H22 0.9300 . ?
 C22 C23 1.3900 . ?
 C23 H23 0.9300 . ?
 C23 C24 1.3900 . ?
 C24 C25 1.3900 . ?
 C24 C44 1.52(2) . ?
 C25 H25 0.9300 . ?
 C25 C26 1.3900 . ?
 C26 H26 0.9300 . ?
 C37 C38 1.3900 . ?
 C37 C42 1.3900 . ?
 C37 C43 1.52(2) . ?
 C38 H38 0.9300 . ?
 C38 C39 1.3900 . ?
 C39 H39 0.9300 . ?
 C39 C40 1.3900 . ?
 C40 C41 1.3900 . ?
 C41 H41 0.9300 . ?
 C41 C42 1.3900 . ?
 C42 H42 0.9300 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 Br1 Pb1 Br2 97.38(7) . . ?
 Br1 Pb1 Br3 99.54(8) . . ?
 Br1 Pb1 C43 106.7(4) . . ?
 Br2 Pb1 Br3 158.15(7) . . ?
 O1 Pb1 Br1 131.9(3) . . ?
 O1 Pb1 Br2 91.1(3) . . ?
 O1 Pb1 Br3 87.8(3) . . ?
 O1 Pb1 C43 25.2(4) . . ?
 O2 Pb1 Br1 80.9(3) . . ?
 O2 Pb1 Br2 100.8(4) . . ?
 O2 Pb1 Br3 95.5(4) . . ?
 O2 Pb1 O1 51.0(4) . . ?
 O2 Pb1 C43 25.8(5) . . ?
 C43 Pb1 Br2 97.4(4) . . ?
 C43 Pb1 Br3 90.8(5) . . ?
 Br4 Pb2 Br3 90.44(11) . . ?
 Br4 Pb2 C44 99.5(5) . 4_575 ?
 O3 Pb2 Br3 86.3(4) 4_575 . ?
 O3 Pb2 Br4 95.9(4) 4_575 . ?
 O3 Pb2 O4 53.3(5) 4_575 4_575 ?
 O3 Pb2 C44 27.2(6) 4_575 4_575 ?
 O4 Pb2 Br3 139.5(4) 4_575 . ?
 O4 Pb2 Br4 95.6(4) 4_575 . ?
 O4 Pb2 C44 26.4(6) 4_575 4_575 ?
 C44 Pb2 Br3 113.1(5) 4_575 . ?
 Pb2 Br3 Pb1 88.41(8) . . ?
 N1 Co1 N3 159.9(4) . . ?
 N1 Co1 N5 90.1(5) . . ?
 N1 Co1 N6 95.2(4) . . ?
 N2 Co1 N1 79.8(4) . . ?
 N2 Co1 N3 80.1(4) . . ?
 N2 Co1 N4 178.5(5) . . ?
 N2 Co1 N5 102.9(5) . . ?
 N2 Co1 N6 99.5(4) . . ?
 N3 Co1 N5 93.5(5) . . ?
 N3 Co1 N6 89.1(4) . . ?
 N4 Co1 N1 99.8(4) . . ?
 N4 Co1 N3 100.3(4) . . ?
 N4 Co1 N5 78.5(4) . . ?
 N4 Co1 N6 79.1(4) . . ?
 N6 Co1 N5 157.5(4) . . ?
 C43 O1 Pb1 82.5(11) . . ?
 C43 O2 Pb1 104.2(12) . . ?
 C44 O3 Pb2 93.9(14) . 4_576 ?
 C44 O4 Pb2 86.1(14) . 4_576 ?
 C1 N1 Co1 113.5(5) . . ?
 C1 N1 C5 120.0 . . ?
 C5 N1 Co1 126.3(5) . . ?
 N1 C1 C2 120.0 . . ?
 N1 C1 C6 114.3(7) . . ?
 C2 C1 C6 125.6(7) . . ?
 C1 C2 H2 120.0 . . ?
 C1 C2 C3 120.0 . . ?
 C3 C2 H2 120.0 . . ?
 C2 C3 H3 120.0 . . ?
 C4 C3 C2 120.0 . . ?
 C4 C3 H3 120.0 . . ?
 C3 C4 H4 120.0 . . ?
 C3 C4 C5 120.0 . . ?
 C5 C4 H4 120.0 . . ?
 N1 C5 H5 120.0 . . ?
 C4 C5 N1 120.0 . . ?
 C4 C5 H5 120.0 . . ?
 C6 N2 Co1 119.9(5) . . ?
 C6 N2 C10 120.0 . . ?
 C10 N2 Co1 120.0(5) . . ?
 N2 C6 C1 112.2(7) . . ?
 N2 C6 C7 120.0 . . ?
 C7 C6 C1 127.8(7) . . ?
 C6 C7 H7 120.0 . . ?
 C8 C7 C6 120.0 . . ?
 C8 C7 H7 120.0 . . ?
 C7 C8 C9 120.0 . . ?
 C7 C8 C40 120.8(7) . . ?
 C9 C8 C40 119.2(7) . . ?
 C8 C9 H9 120.0 . . ?
 C10 C9 C8 120.0 . . ?
 C10 C9 H9 120.0 . . ?
 N2 C10 C11 112.2(7) . . ?
 C9 C10 N2 120.0 . . ?
 C9 C10 C11 127.8(7) . . ?
 C11 N3 Co1 114.0(5) . . ?
 C11 N3 C15 120.0 . . ?
 C15 N3 Co1 126.0(5) . . ?
 N3 C11 C10 113.6(7) . . ?
 C12 C11 C10 126.2(7) . . ?
 C12 C11 N3 120.0 . . ?
 C11 C12 H12 120.0 . . ?
 C13 C12 C11 120.0 . . ?
 C13 C12 H12 120.0 . . ?
 C12 C13 H13 120.0 . . ?
 C12 C13 C14 120.0 . . ?
 C14 C13 H13 120.0 . . ?
 C13 C14 H14 120.0 . . ?
 C13 C14 C15 120.0 . . ?
 C15 C14 H14 120.0 . . ?
 N3 C15 H15 120.0 . . ?
 C14 C15 N3 120.0 . . ?
 C14 C15 H15 120.0 . . ?
 C16 N4 Co1 120.0(5) . . ?
 C16 N4 C20 120.0 . . ?
 C20 N4 Co1 120.0(5) . . ?
 N4 C16 C17 120.0 . . ?
 N4 C16 C27 113.9(8) . . ?
 C17 C16 C27 126.0(8) . . ?
 C16 C17 H17 120.0 . . ?
 C18 C17 C16 120.0 . . ?
 C18 C17 H17 120.0 . . ?
 C17 C18 C19 120.0 . . ?
 C17 C18 C21 119.6(8) . . ?
 C19 C18 C21 120.3(8) . . ?
 C18 C19 H19 120.0 . . ?
 C20 C19 C18 120.0 . . ?
 C20 C19 H19 120.0 . . ?
 N4 C20 C32 113.1(7) . . ?
 C19 C20 N4 120.0 . . ?
 C19 C20 C32 126.7(7) . . ?
 C27 N5 Co1 111.8(6) . . ?
 C27 N5 C31 120.0 . . ?
 C31 N5 Co1 128.1(6) . . ?
 N5 C27 C16 115.6(8) . . ?
 N5 C27 C28 120.0 . . ?
 C28 C27 C16 124.4(8) . . ?
 C27 C28 H28 120.0 . . ?
 C29 C28 C27 120.0 . . ?
 C29 C28 H28 120.0 . . ?
 C28 C29 H29 120.0 . . ?
 C28 C29 C30 120.0 . . ?
 C30 C29 H29 120.0 . . ?
 C29 C30 H30 120.0 . . ?
 C29 C30 C31 120.0 . . ?
 C31 C30 H30 120.0 . . ?
 N5 C31 H31 120.0 . . ?
 C30 C31 N5 120.0 . . ?
 C30 C31 H31 120.0 . . ?
 C32 N6 Co1 112.6(5) . . ?
 C32 N6 C36 120.0 . . ?
 C36 N6 Co1 127.4(5) . . ?
 N6 C32 C20 115.0(8) . . ?
 C33 C32 C20 124.9(8) . . ?
 C33 C32 N6 120.0 . . ?
 C32 C33 H33 120.0 . . ?
 C32 C33 C34 120.0 . . ?
 C34 C33 H33 120.0 . . ?
 C33 C34 H34 120.0 . . ?
 C35 C34 C33 120.0 . . ?
 C35 C34 H34 120.0 . . ?
 C34 C35 H35 120.0 . . ?
 C34 C35 C36 120.0 . . ?
 C36 C35 H35 120.0 . . ?
 N6 C36 H36 120.0 . . ?
 C35 C36 N6 120.0 . . ?
 C35 C36 H36 120.0 . . ?
 C22 C21 C18 120.6(8) . . ?
 C22 C21 C26 120.0 . . ?
 C26 C21 C18 119.4(8) . . ?
 C21 C22 H22 120.0 . . ?
 C23 C22 C21 120.0 . . ?
 C23 C22 H22 120.0 . . ?
 C22 C23 H23 120.0 . . ?
 C24 C23 C22 120.0 . . ?
 C24 C23 H23 120.0 . . ?
 C23 C24 C25 120.0 . . ?
 C23 C24 C44 122.2(12) . . ?
 C25 C24 C44 117.8(12) . . ?
 C24 C25 H25 120.0 . . ?
 C26 C25 C24 120.0 . . ?
 C26 C25 H25 120.0 . . ?
 C21 C26 H26 120.0 . . ?
 C25 C26 C21 120.0 . . ?
 C25 C26 H26 120.0 . . ?
 C38 C37 C42 120.0 . . ?
 C38 C37 C43 118.8(10) . . ?
 C42 C37 C43 121.2(10) . . ?
 C37 C38 H38 120.0 . . ?
 C39 C38 C37 120.0 . . ?
 C39 C38 H38 120.0 . . ?
 C38 C39 H39 120.0 . . ?
 C38 C39 C40 120.0 . . ?
 C40 C39 H39 120.0 . . ?
 C39 C40 C8 121.7(7) . . ?
 C41 C40 C8 118.3(7) . . ?
 C41 C40 C39 120.0 . . ?
 C40 C41 H41 120.0 . . ?
 C42 C41 C40 120.0 . . ?
 C42 C41 H41 120.0 . . ?
 C37 C42 H42 120.0 . . ?
 C41 C42 C37 120.0 . . ?
 C41 C42 H42 120.0 . . ?
 O1 C43 Pb1 72.3(11) . . ?
 O1 C43 O2 122.2(18) . . ?
 O1 C43 C37 120.8(16) . . ?
 O2 C43 Pb1 50.0(9) . . ?
 O2 C43 C37 117.0(16) . . ?
 C37 C43 Pb1 166.8(12) . . ?
 O3 C44 Pb2 58.9(12) . 4_576 ?
 O3 C44 C24 117(2) . . ?
 O4 C44 Pb2 67.5(13) . 4_576 ?
 O4 C44 O3 125(2) . . ?
 O4 C44 C24 118(2) . . ?
 C24 C44 Pb2 168.7(16) . 4_576 ?

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 C43 O2 -4(2) . . . . ?
 Pb1 O1 C43 C37 178.6(19) . . . . ?
 Pb1 O2 C43 O1 4(2) . . . . ?
 Pb1 O2 C43 C37 -177.7(13) . . . . ?
 Pb2 O3 C44 O4 -14(3) 4_576 . . . ?
 Pb2 O3 C44 C24 168.0(16) 4_576 . . . ?
 Pb2 O4 C44 O3 13(3) 4_576 . . . ?
 Pb2 O4 C44 C24 -169.1(19) 4_576 . . . ?
 Co1 N1 C1 C2 -175.8(7) . . . . ?
 Co1 N1 C1 C6 0.9(10) . . . . ?
 Co1 N1 C5 C4 175.2(8) . . . . ?
 Co1 N2 C6 C1 5.3(10) . . . . ?
 Co1 N2 C6 C7 -176.7(8) . . . . ?
 Co1 N2 C10 C9 176.7(8) . . . . ?
 Co1 N2 C10 C11 -2.1(10) . . . . ?
 Co1 N3 C11 C10 -2.8(10) . . . . ?
 Co1 N3 C11 C12 -178.2(8) . . . . ?
 Co1 N3 C15 C14 178.0(9) . . . . ?
 Co1 N4 C16 C17 -179.8(8) . . . . ?
 Co1 N4 C16 C27 -3.5(10) . . . . ?
 Co1 N4 C20 C19 179.8(8) . . . . ?
 Co1 N4 C20 C32 -4.0(9) . . . . ?
 Co1 N5 C27 C16 2.4(10) . . . . ?
 Co1 N5 C27 C28 -178.4(8) . . . . ?
 Co1 N5 C31 C30 178.1(9) . . . . ?
 Co1 N6 C32 C20 -1.7(9) . . . . ?
 Co1 N6 C32 C33 -178.2(7) . . . . ?
 Co1 N6 C36 C35 177.9(8) . . . . ?
 N1 Co1 N2 C6 -3.8(6) . . . . ?
 N1 Co1 N2 C10 179.5(7) . . . . ?
 N1 C1 C2 C3 0.0 . . . . ?
 N1 C1 C6 N2 -3.7(11) . . . . ?
 N1 C1 C6 C7 178.5(7) . . . . ?
 C1 N1 C5 C4 0.0 . . . . ?
 C1 C2 C3 C4 0.0 . . . . ?
 C1 C6 C7 C8 177.7(12) . . . . ?
 C2 C1 C6 N2 172.8(7) . . . . ?
 C2 C1 C6 C7 -5.0(14) . . . . ?
 C2 C3 C4 C5 0.0 . . . . ?
 C3 C4 C5 N1 0.0 . . . . ?
 C5 N1 C1 C2 0.0 . . . . ?
 C5 N1 C1 C6 176.7(11) . . . . ?
 N2 C6 C7 C8 0.0 . . . . ?
 N2 C10 C11 N3 3.1(11) . . . . ?
 N2 C10 C11 C12 178.2(7) . . . . ?
 C6 C1 C2 C3 -176.3(12) . . . . ?
 C6 N2 C10 C9 0.0 . . . . ?
 C6 N2 C10 C11 -178.8(10) . . . . ?
 C6 C7 C8 C9 0.0 . . . . ?
 C6 C7 C8 C40 179.2(11) . . . . ?
 C7 C8 C9 C10 0.0 . . . . ?
 C7 C8 C40 C39 -162.4(7) . . . . ?
 C7 C8 C40 C41 17.5(12) . . . . ?
 C8 C9 C10 N2 0.0 . . . . ?
 C8 C9 C10 C11 178.6(12) . . . . ?
 C8 C40 C41 C42 -179.9(11) . . . . ?
 C9 C8 C40 C39 16.8(12) . . . . ?
 C9 C8 C40 C41 -163.2(7) . . . . ?
 C9 C10 C11 N3 -175.6(7) . . . . ?
 C9 C10 C11 C12 -0.5(14) . . . . ?
 C10 N2 C6 C1 -178.0(11) . . . . ?
 C10 N2 C6 C7 0.0 . . . . ?
 C10 C11 C12 C13 -174.8(12) . . . . ?
 N3 Co1 N2 C6 177.2(7) . . . . ?
 N3 Co1 N2 C10 0.5(6) . . . . ?
 N3 C11 C12 C13 0.0 . . . . ?
 C11 N3 C15 C14 0.0 . . . . ?
 C11 C12 C13 C14 0.0 . . . . ?
 C12 C13 C14 C15 0.0 . . . . ?
 C13 C14 C15 N3 0.0 . . . . ?
 C15 N3 C11 C10 175.4(11) . . . . ?
 C15 N3 C11 C12 0.0 . . . . ?
 N4 C16 C17 C18 0.0 . . . . ?
 N4 C16 C27 N5 0.4(11) . . . . ?
 N4 C16 C27 C28 -178.8(7) . . . . ?
 N4 C20 C32 N6 3.6(10) . . . . ?
 N4 C20 C32 C33 179.8(6) . . . . ?
 C16 N4 C20 C19 0.0 . . . . ?
 C16 N4 C20 C32 176.2(10) . . . . ?
 C16 C17 C18 C19 0.0 . . . . ?
 C16 C17 C18 C21 -176.3(11) . . . . ?
 C16 C27 C28 C29 179.1(12) . . . . ?
 C17 C16 C27 N5 176.4(7) . . . . ?
 C17 C16 C27 C28 -2.7(14) . . . . ?
 C17 C18 C19 C20 0.0 . . . . ?
 C17 C18 C21 C22 52.6(12) . . . . ?
 C17 C18 C21 C26 -128.6(8) . . . . ?
 C18 C19 C20 N4 0.0 . . . . ?
 C18 C19 C20 C32 -175.6(11) . . . . ?
 C18 C21 C22 C23 178.8(12) . . . . ?
 C18 C21 C26 C25 -178.8(12) . . . . ?
 C19 C18 C21 C22 -123.6(9) . . . . ?
 C19 C18 C21 C26 55.1(11) . . . . ?
 C19 C20 C32 N6 179.4(7) . . . . ?
 C19 C20 C32 C33 -4.3(13) . . . . ?
 C20 N4 C16 C17 0.0 . . . . ?
 C20 N4 C16 C27 176.3(10) . . . . ?
 C20 C32 C33 C34 -176.1(11) . . . . ?
 N5 Co1 N2 C6 -91.5(7) . . . . ?
 N5 Co1 N2 C10 91.8(7) . . . . ?
 N5 C27 C28 C29 0.0 . . . . ?
 C27 C16 C17 C18 -175.9(12) . . . . ?
 C27 N5 C31 C30 0.0 . . . . ?
 C27 C28 C29 C30 0.0 . . . . ?
 C28 C29 C30 C31 0.0 . . . . ?
 C29 C30 C31 N5 0.0 . . . . ?
 C31 N5 C27 C16 -179.2(11) . . . . ?
 C31 N5 C27 C28 0.0 . . . . ?
 N6 Co1 N2 C6 89.8(6) . . . . ?
 N6 Co1 N2 C10 -86.9(7) . . . . ?
 N6 C32 C33 C34 0.0 . . . . ?
 C32 N6 C36 C35 0.0 . . . . ?
 C32 C33 C34 C35 0.0 . . . . ?
 C33 C34 C35 C36 0.0 . . . . ?
 C34 C35 C36 N6 0.0 . . . . ?
 C36 N6 C32 C20 176.5(10) . . . . ?
 C36 N6 C32 C33 0.0 . . . . ?
 C21 C18 C19 C20 176.2(11) . . . . ?
 C21 C22 C23 C24 0.0 . . . . ?
 C22 C21 C26 C25 0.0 . . . . ?
 C22 C23 C24 C25 0.0 . . . . ?
 C22 C23 C24 C44 -179.1(16) . . . . ?
 C23 C24 C25 C26 0.0 . . . . ?
 C23 C24 C44 Pb2 70(8) . . . 4_576 ?
 C23 C24 C44 O3 6(3) . . . . ?
 C23 C24 C44 O4 -172.8(17) . . . . ?
 C24 C25 C26 C21 0.0 . . . . ?
 C25 C24 C44 Pb2 -109(8) . . . 4_576 ?
 C25 C24 C44 O3 -173.6(16) . . . . ?
 C25 C24 C44 O4 8(3) . . . . ?
 C26 C21 C22 C23 0.0 . . . . ?
 C37 C38 C39 C40 0.0 . . . . ?
 C38 C37 C42 C41 0.0 . . . . ?
 C38 C37 C43 Pb1 1(7) . . . . ?
 C38 C37 C43 O1 -173.6(16) . . . . ?
 C38 C37 C43 O2 9(2) . . . . ?
 C38 C39 C40 C8 179.9(12) . . . . ?
 C38 C39 C40 C41 0.0 . . . . ?
 C39 C40 C41 C42 0.0 . . . . ?
 C40 C8 C9 C10 -179.2(11) . . . . ?
 C40 C41 C42 C37 0.0 . . . . ?
 C42 C37 C38 C39 0.0 . . . . ?
 C42 C37 C43 Pb1 -179(5) . . . . ?
 C42 C37 C43 O1 7(3) . . . . ?
 C42 C37 C43 O2 -171.3(14) . . . . ?
 C43 C37 C38 C39 -179.9(14) . . . . ?
 C43 C37 C42 C41 179.9(14) . . . . ?
 C44 C24 C25 C26 179.1(15) . . . . ?

_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 0.000 0.000 0.500 55.8 3.1 ?
 2 0.000 0.500 0.000 55.8 3.1 ?

_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(Br)-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. 
;
# end Validation Reply Form 
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C44 H28 Br4 N6 Ni O4 Pb2'
_chemical_formula_sum              'C44 H28 Br4 N6 Ni O4 Pb2'
_chemical_formula_weight           1497.45
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Br' 'Br' -0.2901 2.4595
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ni' 'Ni' 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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                     12.882(8)
_cell_length_b                     17.747(12)
_cell_length_c                     19.366(11)
_cell_angle_alpha                  90
_cell_angle_beta                   84.80(3)
_cell_angle_gamma                  90
_cell_volume                       4409(5)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      3200
_cell_measurement_temperature      296.00
_cell_measurement_theta_max        23.70
_cell_measurement_theta_min        2.76
_shelx_estimated_absorpt_T_max     0.272
_shelx_estimated_absorpt_T_min     0.203
_exptl_absorpt_coefficient_mu      11.715
_exptl_absorpt_correction_T_max    0.7450
_exptl_absorpt_correction_T_min    0.4297
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.2005 before and 0.1159 after correction. 
The Ratio of minimum to maximum transmission is 0.5768. 
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      2.256
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               2792
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.16
_exptl_crystal_size_min            0.15
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.3113
_diffrn_reflns_av_unetI/netI       0.2918
_diffrn_reflns_Laue_measured_fraction_full  0.989
_diffrn_reflns_Laue_measured_fraction_max  0.989
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         18
_diffrn_reflns_limit_k_min         -19
_diffrn_reflns_limit_l_max         21
_diffrn_reflns_limit_l_min         -21
_diffrn_reflns_number              20517
_diffrn_reflns_point_group_measured_fraction_full  0.989
_diffrn_reflns_point_group_measured_fraction_max  0.989
_diffrn_reflns_theta_full          23.059
_diffrn_reflns_theta_max           23.059
_diffrn_reflns_theta_min           2.755
_diffrn_ambient_temperature        296.00
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.989
_diffrn_measured_fraction_theta_max  0.989
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_oxdiff_ac3_digest_hkl      41e7c87f1c476eecf60d81479bdde00252b4f2
_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                  2440
_reflns_number_total               6112
_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         'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection         'Bruker APEX2'
_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           1.746
_refine_diff_density_min           -2.234
_refine_diff_density_rms           0.297
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.090
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       454
_refine_ls_number_reflns           6112
_refine_ls_number_restraints       571
_refine_ls_R_factor_all            0.2703
_refine_ls_R_factor_gt             0.1078
_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)+(0.0100P)²+230.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1885
_refine_ls_wR_factor_ref           0.2403
_refine_special_details            ?
_olex2_refinement_description
;
1. Restrained distances
 C39-C38
 1.51 with sigma of 0.01
2. 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
3. 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
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C14(H14), C17(H17), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C32(H32), C33(H33), C35(H35), C36(H36),
 C40(H40), C41(H41), C43(H43), C44(H44)
4.b Fitted hexagon refined as free rotating group:
 N1(C1,C2,C3,C4,C5), N2(C6,C7,C8,C9,C10), N3(C11,C12,C13,C14,C15), N4(C16,C17,
 C18,C19,C20), N5(C21,C22,C23,C24,C25), N6(C26,C27,C28,C29,C30), C31(C32,C33,
 C34,C35,C36), C39(C40,C41,C42,C43,C44)
;
_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
 Pb1 Pb 0.55838(13) 1.44010(8) 0.71211(7) 0.0468(5) Uani 1 1 d . U . . .
 Pb2 Pb 0.82214(17) 0.01899(11) 0.31744(11) 0.0938(8) Uani 1 1 d . U . . .
 Br1 Br 0.3369(3) 1.4459(2) 0.7067(2) 0.0573(11) Uani 1 1 d . U . . .
 Br2 Br 0.5598(3) 1.4089(2) 0.85268(19) 0.0563(12) Uani 1 1 d . U . . .
 Br3 Br 0.7905(4) 1.4934(3) 0.6742(3) 0.0849(16) Uani 1 1 d . U . . .
 Br4 Br 1.0273(5) -0.0157(4) 0.2895(4) 0.127(2) Uani 1 1 d . U . . .
 Ni03 Ni 0.7599(3) 0.7375(2) 0.4970(2) 0.0302(11) Uani 1 1 d . U . . .
 O1 O 0.590(2) 1.3177(12) 0.7041(12) 0.056(4) Uani 1 1 d . U . . .
 O2 O 0.582(2) 1.3504(12) 0.5975(11) 0.056(4) Uani 1 1 d . U . . .
 O3 O 0.849(2) 0.1482(14) 0.2985(13) 0.069(5) Uani 1 1 d . U . . .
 O4 O 0.847(2) 0.1205(15) 0.4077(13) 0.071(5) Uani 1 1 d . U . . .
 N1 N 0.6881(14) 0.7781(10) 0.4102(8) 0.033(3) Uani 1 1 d G U . . .
 C1 C 0.6623(16) 0.8540(10) 0.4151(8) 0.034(4) Uani 1 1 d G U . . .
 C2 C 0.6224(16) 0.8904(8) 0.3597(10) 0.040(4) Uani 1 1 d G U . . .
 H2 H 0.605134 0.941225 0.362978 0.048 Uiso 1 1 calc R U . . .
 C3 C 0.6081(16) 0.8507(11) 0.2994(9) 0.042(5) Uani 1 1 d G U . . .
 H3 H 0.581377 0.875040 0.262307 0.051 Uiso 1 1 calc R U . . .
 C4 C 0.6339(17) 0.7747(11) 0.2944(8) 0.042(5) Uani 1 1 d G U . . .
 H4 H 0.624354 0.748208 0.254091 0.050 Uiso 1 1 calc R U . . .
 C5 C 0.6739(15) 0.7384(8) 0.3498(10) 0.039(4) Uani 1 1 d G U . . .
 H5 H 0.691089 0.687559 0.346546 0.046 Uiso 1 1 calc R U . . .
 N2 N 0.8261(14) 0.7449(10) 0.5929(8) 0.034(3) Uani 1 1 d G U . . .
 C6 C 0.8177(15) 0.8164(9) 0.6223(10) 0.033(4) Uani 1 1 d G U . . .
 C7 C 0.8528(17) 0.8293(8) 0.6871(10) 0.038(4) Uani 1 1 d G U . . .
 H7 H 0.847145 0.877044 0.706752 0.045 Uiso 1 1 calc R U . . .
 C8 C 0.8963(16) 0.7707(12) 0.7224(8) 0.042(5) Uani 1 1 d G U . . .
 H8 H 0.919724 0.779303 0.765756 0.050 Uiso 1 1 calc R U . . .
 C9 C 0.9047(16) 0.6993(10) 0.6930(10) 0.041(5) Uani 1 1 d G U . . .
 H9 H 0.933777 0.660079 0.716662 0.049 Uiso 1 1 calc R U . . .
 C10 C 0.8696(16) 0.6864(8) 0.6282(10) 0.039(4) Uani 1 1 d G U . . .
 H10 H 0.875252 0.638596 0.608563 0.047 Uiso 1 1 calc R U . . .
 N3 N 0.7358(14) 0.8454(7) 0.5208(9) 0.031(3) Uani 1 1 d G U . . .
 C11 C 0.7652(14) 0.8719(10) 0.5837(9) 0.032(3) Uani 1 1 d G U . . .
 C12 C 0.7441(16) 0.9460(10) 0.6035(8) 0.033(4) Uani 1 1 d G U . . .
 H12 H 0.763749 0.963685 0.645568 0.040 Uiso 1 1 calc R U . . .
 C13 C 0.6936(16) 0.9936(7) 0.5604(10) 0.034(4) Uani 1 1 d G U . . .
 C14 C 0.6642(15) 0.9671(9) 0.4975(9) 0.031(4) Uani 1 1 d G U . . .
 H14 H 0.630437 0.998966 0.468647 0.038 Uiso 1 1 calc R U . . .
 C15 C 0.6853(15) 0.8930(10) 0.4777(8) 0.031(3) Uani 1 1 d G U . . .
 N4 N 0.7796(15) 0.6300(7) 0.4745(9) 0.031(3) Uani 1 1 d G U . . .
 C16 C 0.7052(12) 0.5779(10) 0.4999(9) 0.031(3) Uani 1 1 d G U . . .
 C17 C 0.7175(14) 0.5021(9) 0.4830(10) 0.033(4) Uani 1 1 d G U . . .
 H17 H 0.667711 0.467259 0.500049 0.040 Uiso 1 1 calc R U . . .
 C18 C 0.8043(16) 0.4784(7) 0.4407(10) 0.037(4) Uani 1 1 d G U . . .
 C19 C 0.8788(13) 0.5306(10) 0.4153(10) 0.036(4) Uani 1 1 d G U . . .
 H19 H 0.936833 0.514721 0.386997 0.043 Uiso 1 1 calc R U . . .
 C20 C 0.8664(13) 0.6064(9) 0.4322(10) 0.034(4) Uani 1 1 d G U . . .
 N5 N 0.6236(12) 0.6889(10) 0.5477(9) 0.031(4) Uani 1 1 d G U . . .
 C21 C 0.6163(13) 0.6113(10) 0.5398(9) 0.030(4) Uani 1 1 d G U . . .
 C22 C 0.5311(15) 0.5726(8) 0.5715(10) 0.030(4) Uani 1 1 d G U . . .
 H22 H 0.526232 0.520632 0.566260 0.035 Uiso 1 1 calc R U . . .
 C23 C 0.4532(12) 0.6114(10) 0.6111(9) 0.033(5) Uani 1 1 d G U . . .
 H23 H 0.396224 0.585534 0.632371 0.040 Uiso 1 1 calc R U . . .
 C24 C 0.4605(13) 0.6891(10) 0.6190(9) 0.033(5) Uani 1 1 d G U . . .
 H24 H 0.408387 0.715083 0.645516 0.040 Uiso 1 1 calc R U . . .
 C25 C 0.5457(15) 0.7278(8) 0.5873(10) 0.034(4) Uani 1 1 d G U . . .
 H25 H 0.550557 0.779729 0.592550 0.040 Uiso 1 1 calc R U . . .
 N6 N 0.9072(12) 0.7360(11) 0.4382(9) 0.038(4) Uani 1 1 d G U . . .
 C26 C 0.9714(15) 0.7976(8) 0.4218(10) 0.038(4) Uani 1 1 d G U . . .
 H26 H 0.951224 0.845398 0.437461 0.046 Uiso 1 1 calc R U . . .
 C27 C 1.0657(14) 0.7878(10) 0.3820(11) 0.041(5) Uani 1 1 d G U . . .
 H27 H 1.108680 0.828990 0.371010 0.049 Uiso 1 1 calc R U . . .
 C28 C 1.0959(12) 0.7163(12) 0.3585(10) 0.041(5) Uani 1 1 d G U . . .
 H28 H 1.159015 0.709758 0.331909 0.049 Uiso 1 1 calc R U . . .
 C29 C 1.0317(16) 0.6547(9) 0.3749(11) 0.039(4) Uani 1 1 d G U . . .
 H29 H 1.051895 0.606934 0.359257 0.047 Uiso 1 1 calc R U . . .
 C30 C 0.9374(14) 0.6646(9) 0.4147(10) 0.037(4) Uani 1 1 d G U . . .
 C31 C 0.6677(17) 1.0727(8) 0.5811(10) 0.036(4) Uani 1 1 d G U . . .
 C32 C 0.6408(17) 1.1245(11) 0.5319(8) 0.037(4) Uani 1 1 d G U . . .
 H32 H 0.637941 1.109548 0.486087 0.044 Uiso 1 1 calc R U . . .
 C33 C 0.6181(17) 1.1985(10) 0.5512(9) 0.039(4) Uani 1 1 d G U . . .
 H33 H 0.600046 1.233144 0.518249 0.046 Uiso 1 1 calc R U . . .
 C34 C 0.6223(18) 1.2208(8) 0.6197(11) 0.043(4) Uani 1 1 d G U . . .
 C35 C 0.6492(17) 1.1691(11) 0.6689(8) 0.040(4) Uani 1 1 d G U . . .
 H35 H 0.652031 1.184016 0.714717 0.048 Uiso 1 1 calc R U . . .
 C36 C 0.6719(16) 1.0950(10) 0.6496(9) 0.037(4) Uani 1 1 d G U . . .
 H36 H 0.689926 1.060420 0.682556 0.044 Uiso 1 1 calc R U . . .
 C37 C 0.595(3) 1.298(2) 0.6407(19) 0.050(4) Uani 1 1 d . U . . .
 C38 C 0.846(3) 0.1658(12) 0.361(2) 0.064(4) Uani 1 1 d D U . . .
 C39 C 0.8329(19) 0.2469(9) 0.3834(12) 0.058(4) Uani 1 1 d DG U . . .
 C40 C 0.8350(19) 0.3034(13) 0.3336(9) 0.052(5) Uani 1 1 d G U . . .
 H40 H 0.840796 0.290956 0.286776 0.062 Uiso 1 1 calc R U . . .
 C41 C 0.8285(18) 0.3786(11) 0.3538(10) 0.047(5) Uani 1 1 d G U . . .
 H41 H 0.829918 0.416374 0.320447 0.057 Uiso 1 1 calc R U . . .
 C42 C 0.8199(18) 0.3972(9) 0.4238(11) 0.043(4) Uani 1 1 d G U . . .
 C43 C 0.8177(19) 0.3407(13) 0.4736(8) 0.050(5) Uani 1 1 d G U . . .
 H43 H 0.811957 0.353210 0.520430 0.060 Uiso 1 1 calc R U . . .
 C44 C 0.8243(19) 0.2656(11) 0.4534(11) 0.054(5) Uani 1 1 d G U . . .
 H44 H 0.822836 0.227792 0.486760 0.065 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 Br1 2.866(5) . ?
 Pb1 Br2 2.780(4) . ?
 Pb1 Br3 3.158(5) . ?
 Pb1 O1 2.21(2) . ?
 Pb1 O2 2.73(2) . ?
 Pb2 Br3 2.848(6) 4_575 ?
 Pb2 Br4 2.721(7) . ?
 Pb2 O3 2.34(3) . ?
 Pb2 O4 2.55(3) . ?
 Pb2 C38 2.76(2) . ?
 Ni03 N1 2.117(14) . ?
 Ni03 N2 2.117(15) . ?
 Ni03 N3 1.986(13) . ?
 Ni03 N4 1.968(13) . ?
 Ni03 N5 2.116(14) . ?
 Ni03 N6 2.123(14) . ?
 O1 C37 1.27(4) . ?
 O2 C37 1.27(4) . ?
 O3 C38 1.24(4) . ?
 O4 C38 1.21(4) . ?
 N1 C1 1.3900 . ?
 N1 C5 1.3900 . ?
 C1 C2 1.3900 . ?
 C1 C15 1.449(19) . ?
 C2 H2 0.9300 . ?
 C2 C3 1.3900 . ?
 C3 H3 0.9300 . ?
 C3 C4 1.3900 . ?
 C4 H4 0.9300 . ?
 C4 C5 1.3900 . ?
 C5 H5 0.9300 . ?
 N2 C6 1.3900 . ?
 N2 C10 1.3900 . ?
 C6 C7 1.3900 . ?
 C6 C11 1.442(18) . ?
 C7 H7 0.9300 . ?
 C7 C8 1.3900 . ?
 C8 H8 0.9300 . ?
 C8 C9 1.3900 . ?
 C9 H9 0.9300 . ?
 C9 C10 1.3900 . ?
 C10 H10 0.9300 . ?
 N3 C11 1.3900 . ?
 N3 C15 1.3900 . ?
 C11 C12 1.3900 . ?
 C12 H12 0.9300 . ?
 C12 C13 1.3900 . ?
 C13 C14 1.3900 . ?
 C13 C31 1.490(18) . ?
 C14 H14 0.9300 . ?
 C14 C15 1.3900 . ?
 N4 C16 1.3900 . ?
 N4 C20 1.3900 . ?
 C16 C17 1.3900 . ?
 C16 C21 1.448(19) . ?
 C17 H17 0.9300 . ?
 C17 C18 1.3900 . ?
 C18 C19 1.3900 . ?
 C18 C42 1.488(19) . ?
 C19 H19 0.9300 . ?
 C19 C20 1.3900 . ?
 C20 C30 1.400(19) . ?
 N5 C21 1.3900 . ?
 N5 C25 1.3900 . ?
 C21 C22 1.3900 . ?
 C22 H22 0.9300 . ?
 C22 C23 1.3900 . ?
 C23 H23 0.9300 . ?
 C23 C24 1.3900 . ?
 C24 H24 0.9300 . ?
 C24 C25 1.3900 . ?
 C25 H25 0.9300 . ?
 N6 C26 1.3900 . ?
 N6 C30 1.3900 . ?
 C26 H26 0.9300 . ?
 C26 C27 1.3900 . ?
 C27 H27 0.9300 . ?
 C27 C28 1.3900 . ?
 C28 H28 0.9300 . ?
 C28 C29 1.3900 . ?
 C29 H29 0.9300 . ?
 C29 C30 1.3900 . ?
 C31 C32 1.3900 . ?
 C31 C36 1.3900 . ?
 C32 H32 0.9300 . ?
 C32 C33 1.3900 . ?
 C33 H33 0.9300 . ?
 C33 C34 1.3900 . ?
 C34 C35 1.3900 . ?
 C34 C37 1.47(4) . ?
 C35 H35 0.9300 . ?
 C35 C36 1.3900 . ?
 C36 H36 0.9300 . ?
 C38 C39 1.512(10) . ?
 C39 C40 1.3900 . ?
 C39 C44 1.3900 . ?
 C40 H40 0.9300 . ?
 C40 C41 1.3900 . ?
 C41 H41 0.9300 . ?
 C41 C42 1.3900 . ?
 C42 C43 1.3900 . ?
 C43 H43 0.9300 . ?
 C43 C44 1.3900 . ?
 C44 H44 0.9300 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 Br1 Pb1 Br3 154.85(13) . . ?
 Br2 Pb1 Br1 97.93(13) . . ?
 Br2 Pb1 Br3 101.36(14) . . ?
 O1 Pb1 Br1 102.1(7) . . ?
 O1 Pb1 Br2 81.7(6) . . ?
 O1 Pb1 Br3 96.5(7) . . ?
 O1 Pb1 O2 50.5(7) . . ?
 O2 Pb1 Br1 91.7(5) . . ?
 O2 Pb1 Br2 132.2(5) . . ?
 O2 Pb1 Br3 87.3(6) . . ?
 Br4 Pb2 Br3 90.66(19) . 4_575 ?
 Br4 Pb2 C38 98.0(9) . . ?
 O3 Pb2 Br3 87.4(6) . 4_575 ?
 O3 Pb2 Br4 93.8(7) . . ?
 O3 Pb2 O4 52.4(8) . . ?
 O3 Pb2 C38 26.6(9) . . ?
 O4 Pb2 Br3 139.4(6) . 4_575 ?
 O4 Pb2 Br4 96.7(6) . . ?
 O4 Pb2 C38 26.0(9) . . ?
 C38 Pb2 Br3 113.5(9) . 4_575 ?
 Pb2 Br3 Pb1 88.10(14) 4_576 . ?
 N1 Ni03 N2 156.3(7) . . ?
 N1 Ni03 N6 90.7(7) . . ?
 N2 Ni03 N6 93.4(8) . . ?
 N3 Ni03 N1 77.7(7) . . ?
 N3 Ni03 N2 78.7(8) . . ?
 N3 Ni03 N5 100.3(8) . . ?
 N3 Ni03 N6 104.5(8) . . ?
 N4 Ni03 N1 102.1(8) . . ?
 N4 Ni03 N2 101.6(8) . . ?
 N4 Ni03 N3 178.3(8) . . ?
 N4 Ni03 N5 78.0(7) . . ?
 N4 Ni03 N6 77.2(8) . . ?
 N5 Ni03 N1 95.9(7) . . ?
 N5 Ni03 N2 90.1(7) . . ?
 N5 Ni03 N6 155.1(7) . . ?
 C37 O1 Pb1 109(2) . . ?
 C37 O2 Pb1 84(2) . . ?
 C38 O3 Pb2 95.9(18) . . ?
 C38 O4 Pb2 86.9(18) . . ?
 C1 N1 Ni03 113.2(10) . . ?
 C1 N1 C5 120.0 . . ?
 C5 N1 Ni03 126.6(10) . . ?
 N1 C1 C15 117.0(14) . . ?
 C2 C1 N1 120.0 . . ?
 C2 C1 C15 122.8(14) . . ?
 C1 C2 H2 120.0 . . ?
 C1 C2 C3 120.0 . . ?
 C3 C2 H2 120.0 . . ?
 C2 C3 H3 120.0 . . ?
 C2 C3 C4 120.0 . . ?
 C4 C3 H3 120.0 . . ?
 C3 C4 H4 120.0 . . ?
 C3 C4 C5 120.0 . . ?
 C5 C4 H4 120.0 . . ?
 N1 C5 H5 120.0 . . ?
 C4 C5 N1 120.0 . . ?
 C4 C5 H5 120.0 . . ?
 C6 N2 Ni03 113.2(10) . . ?
 C6 N2 C10 120.0 . . ?
 C10 N2 Ni03 126.7(10) . . ?
 N2 C6 C7 120.0 . . ?
 N2 C6 C11 115.6(15) . . ?
 C7 C6 C11 124.2(15) . . ?
 C6 C7 H7 120.0 . . ?
 C6 C7 C8 120.0 . . ?
 C8 C7 H7 120.0 . . ?
 C7 C8 H8 120.0 . . ?
 C9 C8 C7 120.0 . . ?
 C9 C8 H8 120.0 . . ?
 C8 C9 H9 120.0 . . ?
 C8 C9 C10 120.0 . . ?
 C10 C9 H9 120.0 . . ?
 N2 C10 H10 120.0 . . ?
 C9 C10 N2 120.0 . . ?
 C9 C10 H10 120.0 . . ?
 C11 N3 Ni03 118.7(10) . . ?
 C11 N3 C15 120.0 . . ?
 C15 N3 Ni03 121.2(11) . . ?
 N3 C11 C6 113.7(15) . . ?
 C12 C11 C6 126.3(15) . . ?
 C12 C11 N3 120.0 . . ?
 C11 C12 H12 120.0 . . ?
 C11 C12 C13 120.0 . . ?
 C13 C12 H12 120.0 . . ?
 C12 C13 C14 120.0 . . ?
 C12 C13 C31 121.1(15) . . ?
 C14 C13 C31 118.9(15) . . ?
 C13 C14 H14 120.0 . . ?
 C15 C14 C13 120.0 . . ?
 C15 C14 H14 120.0 . . ?
 N3 C15 C1 110.7(14) . . ?
 C14 C15 C1 129.3(14) . . ?
 C14 C15 N3 120.0 . . ?
 C16 N4 Ni03 119.7(10) . . ?
 C16 N4 C20 120.0 . . ?
 C20 N4 Ni03 120.3(10) . . ?
 N4 C16 C17 120.0 . . ?
 N4 C16 C21 113.8(14) . . ?
 C17 C16 C21 126.1(14) . . ?
 C16 C17 H17 120.0 . . ?
 C16 C17 C18 120.0 . . ?
 C18 C17 H17 120.0 . . ?
 C17 C18 C42 120.5(15) . . ?
 C19 C18 C17 120.0 . . ?
 C19 C18 C42 119.5(15) . . ?
 C18 C19 H19 120.0 . . ?
 C20 C19 C18 120.0 . . ?
 C20 C19 H19 120.0 . . ?
 N4 C20 C30 113.1(15) . . ?
 C19 C20 N4 120.0 . . ?
 C19 C20 C30 126.8(15) . . ?
 C21 N5 Ni03 114.5(10) . . ?
 C21 N5 C25 120.0 . . ?
 C25 N5 Ni03 125.5(10) . . ?
 N5 C21 C16 113.9(14) . . ?
 C22 C21 C16 126.0(14) . . ?
 C22 C21 N5 120.0 . . ?
 C21 C22 H22 120.0 . . ?
 C21 C22 C23 120.0 . . ?
 C23 C22 H22 120.0 . . ?
 C22 C23 H23 120.0 . . ?
 C22 C23 C24 120.0 . . ?
 C24 C23 H23 120.0 . . ?
 C23 C24 H24 120.0 . . ?
 C25 C24 C23 120.0 . . ?
 C25 C24 H24 120.0 . . ?
 N5 C25 H25 120.0 . . ?
 C24 C25 N5 120.0 . . ?
 C24 C25 H25 120.0 . . ?
 C26 N6 Ni03 126.6(10) . . ?
 C26 N6 C30 120.0 . . ?
 C30 N6 Ni03 113.4(10) . . ?
 N6 C26 H26 120.0 . . ?
 N6 C26 C27 120.0 . . ?
 C27 C26 H26 120.0 . . ?
 C26 C27 H27 120.0 . . ?
 C26 C27 C28 120.0 . . ?
 C28 C27 H27 120.0 . . ?
 C27 C28 H28 120.0 . . ?
 C29 C28 C27 120.0 . . ?
 C29 C28 H28 120.0 . . ?
 C28 C29 H29 120.0 . . ?
 C28 C29 C30 120.0 . . ?
 C30 C29 H29 120.0 . . ?
 N6 C30 C20 115.9(15) . . ?
 C29 C30 C20 124.1(15) . . ?
 C29 C30 N6 120.0 . . ?
 C32 C31 C13 120.1(15) . . ?
 C32 C31 C36 120.0 . . ?
 C36 C31 C13 119.9(15) . . ?
 C31 C32 H32 120.0 . . ?
 C33 C32 C31 120.0 . . ?
 C33 C32 H32 120.0 . . ?
 C32 C33 H33 120.0 . . ?
 C34 C33 C32 120.0 . . ?
 C34 C33 H33 120.0 . . ?
 C33 C34 C35 120.0 . . ?
 C33 C34 C37 120(2) . . ?
 C35 C34 C37 120(2) . . ?
 C34 C35 H35 120.0 . . ?
 C34 C35 C36 120.0 . . ?
 C36 C35 H35 120.0 . . ?
 C31 C36 H36 120.0 . . ?
 C35 C36 C31 120.0 . . ?
 C35 C36 H36 120.0 . . ?
 O1 C37 C34 121(3) . . ?
 O2 C37 O1 116(3) . . ?
 O2 C37 C34 123(3) . . ?
 O3 C38 Pb2 57.5(14) . . ?
 O3 C38 C39 121(3) . . ?
 O4 C38 Pb2 67.1(15) . . ?
 O4 C38 O3 124(2) . . ?
 O4 C38 C39 115(3) . . ?
 C39 C38 Pb2 167(3) . . ?
 C40 C39 C38 119(2) . . ?
 C40 C39 C44 120.0 . . ?
 C44 C39 C38 120(2) . . ?
 C39 C40 H40 120.0 . . ?
 C39 C40 C41 120.0 . . ?
 C41 C40 H40 120.0 . . ?
 C40 C41 H41 120.0 . . ?
 C42 C41 C40 120.0 . . ?
 C42 C41 H41 120.0 . . ?
 C41 C42 C18 116.3(17) . . ?
 C41 C42 C43 120.0 . . ?
 C43 C42 C18 123.5(17) . . ?
 C42 C43 H43 120.0 . . ?
 C42 C43 C44 120.0 . . ?
 C44 C43 H43 120.0 . . ?
 C39 C44 H44 120.0 . . ?
 C43 C44 C39 120.0 . . ?
 C43 C44 H44 120.0 . . ?

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 C37 O2 0(4) . . . . ?
 Pb1 O1 C37 C34 176(2) . . . . ?
 Pb1 O2 C37 O1 0(3) . . . . ?
 Pb1 O2 C37 C34 -175(3) . . . . ?
 Pb2 O3 C38 O4 10(5) . . . . ?
 Pb2 O3 C38 C39 -165(3) . . . . ?
 Pb2 O4 C38 O3 -9(4) . . . . ?
 Pb2 O4 C38 C39 166(3) . . . . ?
 Pb2 C38 C39 C40 -86(12) . . . . ?
 Pb2 C38 C39 C44 97(12) . . . . ?
 Ni03 N1 C1 C2 174.8(12) . . . . ?
 Ni03 N1 C1 C15 -1.4(16) . . . . ?
 Ni03 N1 C5 C4 -174.1(14) . . . . ?
 Ni03 N2 C6 C7 176.7(12) . . . . ?
 Ni03 N2 C6 C11 0.7(16) . . . . ?
 Ni03 N2 C10 C9 -176.2(14) . . . . ?
 Ni03 N3 C11 C6 4.2(16) . . . . ?
 Ni03 N3 C11 C12 -176.4(13) . . . . ?
 Ni03 N3 C15 C1 -3.9(16) . . . . ?
 Ni03 N3 C15 C14 176.3(13) . . . . ?
 Ni03 N4 C16 C17 178.7(13) . . . . ?
 Ni03 N4 C16 C21 2.1(16) . . . . ?
 Ni03 N4 C20 C19 -178.7(13) . . . . ?
 Ni03 N4 C20 C30 5.4(17) . . . . ?
 Ni03 N5 C21 C16 1.7(15) . . . . ?
 Ni03 N5 C21 C22 179.0(12) . . . . ?
 Ni03 N5 C25 C24 -178.9(13) . . . . ?
 Ni03 N6 C26 C27 -179.3(14) . . . . ?
 Ni03 N6 C30 C20 1.1(17) . . . . ?
 Ni03 N6 C30 C29 179.4(12) . . . . ?
 O3 C38 C39 C40 -7(5) . . . . ?
 O3 C38 C39 C44 176(3) . . . . ?
 O4 C38 C39 C40 178(3) . . . . ?
 O4 C38 C39 C44 1(5) . . . . ?
 N1 C1 C2 C3 0.0 . . . . ?
 N1 C1 C15 N3 3.2(18) . . . . ?
 N1 C1 C15 C14 -177.0(11) . . . . ?
 C1 N1 C5 C4 0.0 . . . . ?
 C1 C2 C3 C4 0.0 . . . . ?
 C2 C1 C15 N3 -172.9(11) . . . . ?
 C2 C1 C15 C14 7(2) . . . . ?
 C2 C3 C4 C5 0.0 . . . . ?
 C3 C4 C5 N1 0.0 . . . . ?
 C5 N1 C1 C2 0.0 . . . . ?
 C5 N1 C1 C15 -176.2(18) . . . . ?
 N2 C6 C7 C8 0.0 . . . . ?
 N2 C6 C11 N3 -3.1(18) . . . . ?
 N2 C6 C11 C12 177.6(11) . . . . ?
 C6 N2 C10 C9 0.0 . . . . ?
 C6 C7 C8 C9 0.0 . . . . ?
 C6 C11 C12 C13 179(2) . . . . ?
 C7 C6 C11 N3 -178.9(11) . . . . ?
 C7 C6 C11 C12 2(2) . . . . ?
 C7 C8 C9 C10 0.0 . . . . ?
 C8 C9 C10 N2 0.0 . . . . ?
 C10 N2 C6 C7 0.0 . . . . ?
 C10 N2 C6 C11 -176.0(18) . . . . ?
 N3 C11 C12 C13 0.0 . . . . ?
 C11 C6 C7 C8 176(2) . . . . ?
 C11 N3 C15 C1 179.8(17) . . . . ?
 C11 N3 C15 C14 0.0 . . . . ?
 C11 C12 C13 C14 0.0 . . . . ?
 C11 C12 C13 C31 178.5(19) . . . . ?
 C12 C13 C14 C15 0.0 . . . . ?
 C12 C13 C31 C32 164.5(12) . . . . ?
 C12 C13 C31 C36 -15(2) . . . . ?
 C13 C14 C15 C1 -180(2) . . . . ?
 C13 C14 C15 N3 0.0 . . . . ?
 C13 C31 C32 C33 -179(2) . . . . ?
 C13 C31 C36 C35 179(2) . . . . ?
 C14 C13 C31 C32 -17(2) . . . . ?
 C14 C13 C31 C36 163.9(12) . . . . ?
 C15 C1 C2 C3 176.0(19) . . . . ?
 C15 N3 C11 C6 -179.3(18) . . . . ?
 C15 N3 C11 C12 0.0 . . . . ?
 N4 C16 C17 C18 0.0 . . . . ?
 N4 C16 C21 N5 -2.4(17) . . . . ?
 N4 C16 C21 C22 -179.5(11) . . . . ?
 N4 C20 C30 N6 -4.0(19) . . . . ?
 N4 C20 C30 C29 177.8(11) . . . . ?
 C16 N4 C20 C19 0.0 . . . . ?
 C16 N4 C20 C30 -175.9(19) . . . . ?
 C16 C17 C18 C19 0.0 . . . . ?
 C16 C17 C18 C42 178(2) . . . . ?
 C16 C21 C22 C23 177.0(19) . . . . ?
 C17 C16 C21 N5 -178.7(11) . . . . ?
 C17 C16 C21 C22 4(2) . . . . ?
 C17 C18 C19 C20 0.0 . . . . ?
 C17 C18 C42 C41 122.1(15) . . . . ?
 C17 C18 C42 C43 -53(2) . . . . ?
 C18 C19 C20 N4 0.0 . . . . ?
 C18 C19 C20 C30 175(2) . . . . ?
 C18 C42 C43 C44 175(2) . . . . ?
 C19 C18 C42 C41 -59.4(19) . . . . ?
 C19 C18 C42 C43 125.7(15) . . . . ?
 C19 C20 C30 N6 -179.6(12) . . . . ?
 C19 C20 C30 C29 2(2) . . . . ?
 C20 N4 C16 C17 0.0 . . . . ?
 C20 N4 C16 C21 -176.6(17) . . . . ?
 N5 C21 C22 C23 0.0 . . . . ?
 C21 C16 C17 C18 176.1(19) . . . . ?
 C21 N5 C25 C24 0.0 . . . . ?
 C21 C22 C23 C24 0.0 . . . . ?
 C22 C23 C24 C25 0.0 . . . . ?
 C23 C24 C25 N5 0.0 . . . . ?
 C25 N5 C21 C16 -177.3(17) . . . . ?
 C25 N5 C21 C22 0.0 . . . . ?
 N6 C26 C27 C28 0.0 . . . . ?
 C26 N6 C30 C20 -178(2) . . . . ?
 C26 N6 C30 C29 0.0 . . . . ?
 C26 C27 C28 C29 0.0 . . . . ?
 C27 C28 C29 C30 0.0 . . . . ?
 C28 C29 C30 C20 178(2) . . . . ?
 C28 C29 C30 N6 0.0 . . . . ?
 C30 N6 C26 C27 0.0 . . . . ?
 C31 C13 C14 C15 -178.5(18) . . . . ?
 C31 C32 C33 C34 0.0 . . . . ?
 C32 C31 C36 C35 0.0 . . . . ?
 C32 C33 C34 C35 0.0 . . . . ?
 C32 C33 C34 C37 -178(3) . . . . ?
 C33 C34 C35 C36 0.0 . . . . ?
 C33 C34 C37 O1 174(3) . . . . ?
 C33 C34 C37 O2 -11(5) . . . . ?
 C34 C35 C36 C31 0.0 . . . . ?
 C35 C34 C37 O1 -4(5) . . . . ?
 C35 C34 C37 O2 171(3) . . . . ?
 C36 C31 C32 C33 0.0 . . . . ?
 C37 C34 C35 C36 178(3) . . . . ?
 C38 C39 C40 C41 -176(3) . . . . ?
 C38 C39 C44 C43 176(3) . . . . ?
 C39 C40 C41 C42 0.0 . . . . ?
 C40 C39 C44 C43 0.0 . . . . ?
 C40 C41 C42 C18 -175(2) . . . . ?
 C40 C41 C42 C43 0.0 . . . . ?
 C41 C42 C43 C44 0.0 . . . . ?
 C42 C18 C19 C20 -178(2) . . . . ?
 C42 C43 C44 C39 0.0 . . . . ?
 C44 C39 C40 C41 0.0 . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_vrf_PLAT020_1
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.311 Report 
RESPONSE: This is due to the poor diffraction of the crystal. 
;
_vrf_PLAT342_1
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02773 Ang. 
RESPONSE: Poor data quality in context with large assymetric unit. 
;
# start Validation Reply Form 
_vrf_RINTA01_1
;
PROBLEM:  The value of Rint is greater than 0.25 
            Rint given   0.311 
RESPONSE: This is due to the poor diffraction of the crystal. 
;
_vrf_THETM01_1
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575 
            Calculated sin(theta_max)/wavelength =    0.5511 
RESPONSE: crystal diffracted weakly, the diffraction limit can only reach 0.91. 
;
#===end
data_TJU-59(Br)-Fe(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 Br4 Fe N6 O4 Pb2'
_chemical_formula_sum              'C44 H28 Br4 Fe N6 O4 Pb2'
_chemical_formula_weight           1494.59
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Br' 'Br' -0.2901 2.4595
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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                     12.8594(19)
_cell_length_b                     17.715(2)
_cell_length_c                     19.123(3)
_cell_angle_alpha                  90
_cell_angle_beta                   96.048(4)
_cell_angle_gamma                  90
_cell_volume                       4332.0(10)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9487
_cell_measurement_temperature      273.15
_cell_measurement_theta_max        24.893
_cell_measurement_theta_min        2.537
_shelx_estimated_absorpt_T_max     0.270
_shelx_estimated_absorpt_T_min     0.225
_exptl_absorpt_coefficient_mu      11.825
_exptl_absorpt_correction_T_max    0.7452
_exptl_absorpt_correction_T_min    0.4200
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1341 before and 0.0808 after correction.
The Ratio of minimum to maximum transmission is 0.5636.
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      2.292
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               2784
_exptl_crystal_size_max            0.18
_exptl_crystal_size_mid            0.17
_exptl_crystal_size_min            0.15
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1128
_diffrn_reflns_av_unetI/netI       0.0781
_diffrn_reflns_Laue_measured_fraction_full  0.990
_diffrn_reflns_Laue_measured_fraction_max  0.990
_diffrn_reflns_limit_h_max         15
_diffrn_reflns_limit_h_min         -15
_diffrn_reflns_limit_k_max         21
_diffrn_reflns_limit_k_min         -21
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              43785
_diffrn_reflns_point_group_measured_fraction_full  0.990
_diffrn_reflns_point_group_measured_fraction_max  0.990
_diffrn_reflns_theta_full          25.048
_diffrn_reflns_theta_max           25.048
_diffrn_reflns_theta_min           2.431
_diffrn_ambient_temperature        273.15
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.990
_diffrn_measured_fraction_theta_max  0.990
_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
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  5425
_reflns_number_total               7596
_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         ?
_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           1.991
_refine_diff_density_min           -2.189
_refine_diff_density_rms           0.252
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.017
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       458
_refine_ls_number_reflns           7596
_refine_ls_number_restraints       609
_refine_ls_R_factor_all            0.1379
_refine_ls_R_factor_gt             0.0948
_refine_ls_restrained_S_all        0.984
_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)+(0.0100P)²+300.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1780
_refine_ls_wR_factor_ref           0.2003
_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
Uanis(Pb3) = Uanis(Pb1)
3. Others
 Sof(Pb3)=1-FVAR(1)
 Sof(Pb1)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C19(H19), C28(H28), C29(H29), C30(H30), C31(H31), C39(H39),
  C40(H40), C41(H41), C42(H42), C22(H22), C23(H23), C25(H25), C26(H26),
 C33(H33), C34(H34), C36(H36), C37(H37)
4.b Fitted hexagon refined as free rotating group:
 N1(C1,C2,C3,C4,C5), N2(C6,C7,C8,C9,C10), N3(C11,C12,C13,C14,C15), N4(C16,C17,
 C18,C19,C20), N5(C27,C28,C29,C30,C31), N6(C38,C39,C40,C41,C42), C21(C22,C23,
 C24,C25,C26), C32(C33,C34,C35,C36,C37)
;
_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
 Pb2 Pb 0.82295(8) 0.97426(6) 0.67934(6) 0.0658(3) Uani 1 1 d . U . . .
 Br1 Br 0.56110(19) -0.41692(12) 0.14840(12) 0.0521(6) Uani 1 1 d . U . . .
 Br2 Br 0.34207(19) -0.45011(13) 0.29556(13) 0.0543(6) Uani 1 1 d . U . . .
 Br3 Br 0.8027(2) 0.98615(15) 0.82723(16) 0.0722(8) Uani 1 1 d . U . . .
 Br4 Br 1.0290(2) 1.01294(19) 0.7013(2) 0.0984(11) Uani 1 1 d . U . . .
 Fe1 Fe 0.7582(2) 0.25907(14) 0.49906(14) 0.0297(6) Uani 1 1 d . U . . .
 O1 O 0.5906(12) -0.3192(7) 0.2963(7) 0.049(3) Uani 1 1 d . U . . .
 O2 O 0.5831(13) -0.3519(8) 0.4059(8) 0.053(3) Uani 1 1 d . U . . .
 O3 O 0.8502(12) 0.8444(9) 0.7007(9) 0.060(3) Uani 1 1 d . U . . .
 O4 O 0.8527(14) 0.8752(9) 0.5900(10) 0.069(3) Uani 1 1 d . U . . .
 N1 N 0.6919(9) 0.2262(6) 0.5835(5) 0.033(2) Uani 1 1 d G U . . .
 C1 C 0.6625(9) 0.1507(5) 0.5817(5) 0.032(2) Uani 1 1 d G U . . .
 C2 C 0.6212(10) 0.1185(5) 0.6390(6) 0.035(3) Uani 1 1 d G U . . .
 H2 H 0.601526 0.067996 0.637756 0.042 Uiso 1 1 calc R U . . .
 C3 C 0.6095(10) 0.1619(6) 0.6983(5) 0.040(3) Uani 1 1 d G U . . .
 H3 H 0.581908 0.140328 0.736647 0.047 Uiso 1 1 calc R U . . .
 C4 C 0.6389(10) 0.2374(6) 0.7001(5) 0.041(3) Uani 1 1 d G U . . .
 H4 H 0.631085 0.266390 0.739792 0.049 Uiso 1 1 calc R U . . .
 C5 C 0.6802(10) 0.2696(5) 0.6428(6) 0.040(3) Uani 1 1 d G U . . .
 H5 H 0.699880 0.320119 0.644046 0.048 Uiso 1 1 calc R U . . .
 N2 N 0.7777(8) 0.3600(4) 0.5222(6) 0.032(2) Uani 1 1 d G U . . .
 C6 C 0.7047(7) 0.4134(5) 0.4959(6) 0.031(3) Uani 1 1 d G U . . .
 C7 C 0.7201(8) 0.4892(5) 0.5126(6) 0.033(3) Uani 1 1 d G U . . .
 H7 H 0.671204 0.524962 0.494984 0.039 Uiso 1 1 calc R U . . .
 C8 C 0.8085(9) 0.5116(4) 0.5557(6) 0.036(3) Uani 1 1 d G U . . .
 C9 C 0.8815(8) 0.4582(6) 0.5821(6) 0.037(3) Uani 1 1 d G U . . .
 H9 H 0.940658 0.473162 0.610950 0.045 Uiso 1 1 calc R U . . .
 C10 C 0.8662(7) 0.3824(5) 0.5653(6) 0.036(3) Uani 1 1 d G U . . .
 N3 N 0.8177(9) 0.2570(6) 0.4076(5) 0.034(2) Uani 1 1 d G U . . .
 C11 C 0.8162(9) 0.1862(5) 0.3762(6) 0.035(3) Uani 1 1 d G U . . .
 C12 C 0.8546(10) 0.1770(5) 0.3115(6) 0.041(3) Uani 1 1 d G U . . .
 H12 H 0.853599 0.129639 0.290466 0.049 Uiso 1 1 calc R U . . .
 C13 C 0.8945(10) 0.2387(7) 0.2781(5) 0.042(3) Uani 1 1 d G U . . .
 H13 H 0.920207 0.232543 0.234792 0.050 Uiso 1 1 calc R U . . .
 C14 C 0.8960(10) 0.3095(6) 0.3095(6) 0.039(3) Uani 1 1 d G U . . .
 H14 H 0.922718 0.350745 0.287181 0.047 Uiso 1 1 calc R U . . .
 C15 C 0.8576(10) 0.3187(5) 0.3742(6) 0.039(3) Uani 1 1 d G U . . .
 H15 H 0.858619 0.366043 0.395245 0.046 Uiso 1 1 calc R U . . .
 N4 N 0.7373(9) 0.1566(4) 0.4768(5) 0.032(2) Uani 1 1 d G U . . .
 C16 C 0.6856(9) 0.1101(6) 0.5204(5) 0.032(2) Uani 1 1 d G U . . .
 C17 C 0.6652(9) 0.0353(5) 0.5017(5) 0.030(3) Uani 1 1 d G U . . .
 H17 H 0.630618 0.004194 0.530837 0.036 Uiso 1 1 calc R U . . .
 C18 C 0.6963(10) 0.0071(4) 0.4393(6) 0.033(3) Uani 1 1 d G U . . .
 C19 C 0.7479(10) 0.0536(6) 0.3957(5) 0.034(3) Uani 1 1 d G U . . .
 H19 H 0.768725 0.034752 0.354012 0.041 Uiso 1 1 calc R U . . .
 C20 C 0.7684(9) 0.1284(5) 0.4145(5) 0.034(3) Uani 1 1 d G U . . .
 N5 N 0.6277(7) 0.3005(5) 0.4507(6) 0.031(2) Uani 1 1 d G U . . .
 C27 C 0.6172(8) 0.3782(5) 0.4575(6) 0.033(3) Uani 1 1 d G U . . .
 C28 C 0.5300(9) 0.4148(5) 0.4242(7) 0.039(3) Uani 1 1 d G U . . .
 H28 H 0.523054 0.466773 0.428767 0.047 Uiso 1 1 calc R U . . .
 C29 C 0.4532(7) 0.3737(6) 0.3842(7) 0.040(3) Uani 1 1 d G U . . .
 H29 H 0.394865 0.398180 0.361957 0.048 Uiso 1 1 calc R U . . .
 C30 C 0.4636(8) 0.2960(6) 0.3774(6) 0.038(3) Uani 1 1 d G U . . .
 H30 H 0.412246 0.268522 0.350652 0.046 Uiso 1 1 calc R U . . .
 C31 C 0.5508(8) 0.2594(4) 0.4107(6) 0.036(3) Uani 1 1 d G U . . .
 H31 H 0.557815 0.207455 0.406159 0.044 Uiso 1 1 calc R U . . .
 N6 N 0.8964(7) 0.2531(6) 0.5535(6) 0.035(2) Uani 1 1 d G U . . .
 C38 C 0.9320(8) 0.3213(5) 0.5829(7) 0.037(3) Uani 1 1 d G U . . .
 C39 C 1.0281(9) 0.3248(6) 0.6236(7) 0.044(3) Uani 1 1 d G U . . .
 H39 H 1.051900 0.370389 0.643290 0.052 Uiso 1 1 calc R U . . .
 C40 C 1.0885(7) 0.2600(7) 0.6348(7) 0.046(3) Uani 1 1 d G U . . .
 H40 H 1.152785 0.262263 0.662043 0.055 Uiso 1 1 calc R U . . .
 C41 C 1.0529(9) 0.1918(6) 0.6054(7) 0.046(3) Uani 1 1 d G U . . .
 H41 H 1.093323 0.148422 0.612930 0.056 Uiso 1 1 calc R U . . .
 C42 C 0.9568(9) 0.1883(5) 0.5648(6) 0.040(3) Uani 1 1 d G U . . .
 H42 H 0.932976 0.142704 0.545065 0.048 Uiso 1 1 calc R U . . .
 C21 C 0.6705(10) -0.0745(5) 0.4186(6) 0.033(3) Uani 1 1 d G U . . .
 C22 C 0.6746(10) -0.0983(6) 0.3496(5) 0.036(3) Uani 1 1 d G U . . .
 H22 H 0.692699 -0.064316 0.315866 0.043 Uiso 1 1 calc R U . . .
 C23 C 0.6517(10) -0.1728(6) 0.3312(5) 0.036(3) Uani 1 1 d G U . . .
 H23 H 0.654481 -0.188710 0.285108 0.043 Uiso 1 1 calc R U . . .
 C24 C 0.6247(11) -0.2236(5) 0.3817(6) 0.039(3) Uani 1 1 d G U . . .
 C25 C 0.6206(11) -0.1998(6) 0.4506(5) 0.040(3) Uani 1 1 d G U . . .
 H25 H 0.602515 -0.233735 0.484420 0.048 Uiso 1 1 calc R U . . .
 C26 C 0.6435(10) -0.1252(6) 0.4691(5) 0.040(3) Uani 1 1 d G U . . .
 H26 H 0.640734 -0.109341 0.515179 0.048 Uiso 1 1 calc R U . . .
 C32 C 0.8197(11) 0.5936(5) 0.5764(6) 0.038(3) Uani 1 1 d G U . . .
 C33 C 0.8338(11) 0.6127(6) 0.6472(6) 0.044(3) Uani 1 1 d G U . . .
 H33 H 0.836236 0.575058 0.681306 0.053 Uiso 1 1 calc R U . . .
 C34 C 0.8444(11) 0.6880(7) 0.6672(5) 0.044(3) Uani 1 1 d G U . . .
 H34 H 0.853918 0.700721 0.714620 0.053 Uiso 1 1 calc R U . . .
 C35 C 0.8408(11) 0.7442(5) 0.6163(7) 0.048(3) Uani 1 1 d G U . . .
 C36 C 0.8267(12) 0.7251(6) 0.5454(6) 0.047(3) Uani 1 1 d G U . . .
 H36 H 0.824269 0.762705 0.511364 0.056 Uiso 1 1 calc R U . . .
 C37 C 0.8161(11) 0.6498(7) 0.5255(5) 0.045(3) Uani 1 1 d G U . . .
 H37 H 0.806587 0.637043 0.478049 0.054 Uiso 1 1 calc R U . . .
 C43 C 0.5998(18) -0.3043(11) 0.3610(11) 0.046(3) Uani 1 1 d . U . . .
 C44 C 0.8485(19) 0.8276(13) 0.6369(14) 0.058(3) Uani 1 1 d . U . . .
 Pb1 Pb 0.5550(7) -0.4454(3) 0.2940(3) 0.0351(9) Uani 0.67(2) 1 d . U P A 1
 Pb3 Pb 0.5804(8) -0.4457(7) 0.2878(6) 0.0351(9) Uani 0.33(2) 1 d . U P A 2


_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
 Pb2 Br3 2.875(3) . ?
 Pb2 Br4 2.726(3) . ?
 Pb2 O3 2.356(16) . ?
 Pb2 O4 2.507(17) . ?
 Pb2 C44 2.75(2) . ?
 Br1 Pb1 2.838(7) . ?
 Br1 Pb3 2.701(12) . ?
 Br2 Pb1 2.743(10) . ?
 Br2 Pb3 3.085(10) . ?
 Br3 Pb3 2.967(11) 4_566 ?
 Fe1 N1 1.991(8) . ?
 Fe1 N2 1.852(8) . ?
 Fe1 N3 1.982(8) . ?
 Fe1 N4 1.877(8) . ?
 Fe1 N5 1.971(8) . ?
 Fe1 N6 1.965(8) . ?
 O1 C43 1.26(2) . ?
 O1 Pb1 2.282(14) . ?
 O1 Pb3 2.251(18) . ?
 O2 C43 1.24(2) . ?
 O2 Pb1 2.701(15) . ?
 O3 C44 1.25(3) . ?
 O4 C44 1.24(3) . ?
 N1 C1 1.3900 . ?
 N1 C5 1.3900 . ?
 C1 C2 1.3900 . ?
 C1 C16 1.433(11) . ?
 C2 H2 0.9300 . ?
 C2 C3 1.3900 . ?
 C3 H3 0.9300 . ?
 C3 C4 1.3900 . ?
 C4 H4 0.9300 . ?
 C4 C5 1.3900 . ?
 C5 H5 0.9300 . ?
 N2 C6 1.3900 . ?
 N2 C10 1.3900 . ?
 C6 C7 1.3900 . ?
 C6 C27 1.421(11) . ?
 C7 H7 0.9300 . ?
 C7 C8 1.3900 . ?
 C8 C9 1.3900 . ?
 C8 C32 1.508(11) . ?
 C9 H9 0.9300 . ?
 C9 C10 1.3900 . ?
 C10 C38 1.393(11) . ?
 N3 C11 1.3900 . ?
 N3 C15 1.3900 . ?
 C11 C12 1.3900 . ?
 C11 C20 1.434(11) . ?
 C12 H12 0.9300 . ?
 C12 C13 1.3900 . ?
 C13 H13 0.9300 . ?
 C13 C14 1.3900 . ?
 C14 H14 0.9300 . ?
 C14 C15 1.3900 . ?
 C15 H15 0.9300 . ?
 N4 C16 1.3900 . ?
 N4 C20 1.3900 . ?
 C16 C17 1.3900 . ?
 C17 H17 0.9300 . ?
 C17 C18 1.3900 . ?
 C18 C19 1.3900 . ?
 C18 C21 1.526(10) . ?
 C19 H19 0.9300 . ?
 C19 C20 1.3900 . ?
 N5 C27 1.3900 . ?
 N5 C31 1.3900 . ?
 C27 C28 1.3900 . ?
 C28 H28 0.9300 . ?
 C28 C29 1.3900 . ?
 C29 H29 0.9300 . ?
 C29 C30 1.3900 . ?
 C30 H30 0.9300 . ?
 C30 C31 1.3900 . ?
 C31 H31 0.9300 . ?
 N6 C38 1.3900 . ?
 N6 C42 1.3900 . ?
 C38 C39 1.3900 . ?
 C39 H39 0.9300 . ?
 C39 C40 1.3900 . ?
 C40 H40 0.9300 . ?
 C40 C41 1.3900 . ?
 C41 H41 0.9300 . ?
 C41 C42 1.3900 . ?
 C42 H42 0.9300 . ?
 C21 C22 1.3900 . ?
 C21 C26 1.3900 . ?
 C22 H22 0.9300 . ?
 C22 C23 1.3900 . ?
 C23 H23 0.9300 . ?
 C23 C24 1.3900 . ?
 C24 C25 1.3900 . ?
 C24 C43 1.51(2) . ?
 C25 H25 0.9300 . ?
 C25 C26 1.3900 . ?
 C26 H26 0.9300 . ?
 C32 C33 1.3900 . ?
 C32 C37 1.3900 . ?
 C33 H33 0.9300 . ?
 C33 C34 1.3900 . ?
 C34 H34 0.9300 . ?
 C34 C35 1.3900 . ?
 C35 C36 1.3900 . ?
 C35 C44 1.53(2) . ?
 C36 H36 0.9300 . ?
 C36 C37 1.3900 . ?
 C37 H37 0.9300 . ?
 C43 Pb1 2.84(2) . ?
 C43 Pb3 2.87(2) . ?

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
 Br4 Pb2 Br3 91.00(11) . . ?
 Br4 Pb2 C44 98.0(5) . . ?
 O3 Pb2 Br3 85.9(4) . . ?
 O3 Pb2 Br4 95.4(4) . . ?
 O3 Pb2 O4 53.4(6) . . ?
 O3 Pb2 C44 27.0(6) . . ?
 O4 Pb2 Br3 139.3(4) . . ?
 O4 Pb2 Br4 93.7(4) . . ?
 O4 Pb2 C44 26.7(6) . . ?
 C44 Pb2 Br3 112.6(6) . . ?
 Pb2 Br3 Pb3 85.2(2) . 4_566 ?
 N2 Fe1 N1 98.4(5) . . ?
 N2 Fe1 N3 100.0(5) . . ?
 N2 Fe1 N4 179.1(5) . . ?
 N2 Fe1 N5 80.8(4) . . ?
 N2 Fe1 N6 80.4(4) . . ?
 N3 Fe1 N1 161.6(4) . . ?
 N4 Fe1 N1 80.7(4) . . ?
 N4 Fe1 N3 80.9(4) . . ?
 N4 Fe1 N5 99.2(5) . . ?
 N4 Fe1 N6 99.7(5) . . ?
 N5 Fe1 N1 94.2(5) . . ?
 N5 Fe1 N3 89.0(5) . . ?
 N6 Fe1 N1 89.7(5) . . ?
 N6 Fe1 N3 93.2(5) . . ?
 N6 Fe1 N5 161.1(4) . . ?
 C43 O1 Pb1 102.8(13) . . ?
 C43 O1 Pb3 106.1(13) . . ?
 C43 O2 Pb1 83.5(12) . . ?
 C44 O3 Pb2 94.4(15) . . ?
 C44 O4 Pb2 87.7(15) . . ?
 C1 N1 Fe1 113.5(6) . . ?
 C1 N1 C5 120.0 . . ?
 C5 N1 Fe1 126.3(6) . . ?
 N1 C1 C2 120.0 . . ?
 N1 C1 C16 115.2(8) . . ?
 C2 C1 C16 124.7(8) . . ?
 C1 C2 H2 120.0 . . ?
 C3 C2 C1 120.0 . . ?
 C3 C2 H2 120.0 . . ?
 C2 C3 H3 120.0 . . ?
 C2 C3 C4 120.0 . . ?
 C4 C3 H3 120.0 . . ?
 C3 C4 H4 120.0 . . ?
 C3 C4 C5 120.0 . . ?
 C5 C4 H4 120.0 . . ?
 N1 C5 H5 120.0 . . ?
 C4 C5 N1 120.0 . . ?
 C4 C5 H5 120.0 . . ?
 C6 N2 Fe1 120.1(6) . . ?
 C6 N2 C10 120.0 . . ?
 C10 N2 Fe1 119.9(6) . . ?
 N2 C6 C27 110.9(8) . . ?
 C7 C6 N2 120.0 . . ?
 C7 C6 C27 129.0(8) . . ?
 C6 C7 H7 120.0 . . ?
 C8 C7 C6 120.0 . . ?
 C8 C7 H7 120.0 . . ?
 C7 C8 C32 118.7(9) . . ?
 C9 C8 C7 120.0 . . ?
 C9 C8 C32 121.2(9) . . ?
 C8 C9 H9 120.0 . . ?
 C8 C9 C10 120.0 . . ?
 C10 C9 H9 120.0 . . ?
 N2 C10 C38 111.1(8) . . ?
 C9 C10 N2 120.0 . . ?
 C9 C10 C38 128.8(8) . . ?
 C11 N3 Fe1 114.1(6) . . ?
 C11 N3 C15 120.0 . . ?
 C15 N3 Fe1 125.9(6) . . ?
 N3 C11 C20 114.3(8) . . ?
 C12 C11 N3 120.0 . . ?
 C12 C11 C20 125.6(8) . . ?
 C11 C12 H12 120.0 . . ?
 C11 C12 C13 120.0 . . ?
 C13 C12 H12 120.0 . . ?
 C12 C13 H13 120.0 . . ?
 C14 C13 C12 120.0 . . ?
 C14 C13 H13 120.0 . . ?
 C13 C14 H14 120.0 . . ?
 C13 C14 C15 120.0 . . ?
 C15 C14 H14 120.0 . . ?
 N3 C15 H15 120.0 . . ?
 C14 C15 N3 120.0 . . ?
 C14 C15 H15 120.0 . . ?
 C16 N4 Fe1 120.2(6) . . ?
 C16 N4 C20 120.0 . . ?
 C20 N4 Fe1 119.7(6) . . ?
 N4 C16 C1 110.3(8) . . ?
 C17 C16 C1 129.7(8) . . ?
 C17 C16 N4 120.0 . . ?
 C16 C17 H17 120.0 . . ?
 C18 C17 C16 120.0 . . ?
 C18 C17 H17 120.0 . . ?
 C17 C18 C19 120.0 . . ?
 C17 C18 C21 119.3(8) . . ?
 C19 C18 C21 120.7(8) . . ?
 C18 C19 H19 120.0 . . ?
 C18 C19 C20 120.0 . . ?
 C20 C19 H19 120.0 . . ?
 N4 C20 C11 111.0(8) . . ?
 C19 C20 C11 128.9(8) . . ?
 C19 C20 N4 120.0 . . ?
 C27 N5 Fe1 114.3(6) . . ?
 C27 N5 C31 120.0 . . ?
 C31 N5 Fe1 125.7(6) . . ?
 N5 C27 C6 113.8(8) . . ?
 C28 C27 C6 126.0(8) . . ?
 C28 C27 N5 120.0 . . ?
 C27 C28 H28 120.0 . . ?
 C27 C28 C29 120.0 . . ?
 C29 C28 H28 120.0 . . ?
 C28 C29 H29 120.0 . . ?
 C30 C29 C28 120.0 . . ?
 C30 C29 H29 120.0 . . ?
 C29 C30 H30 120.0 . . ?
 C29 C30 C31 120.0 . . ?
 C31 C30 H30 120.0 . . ?
 N5 C31 H31 120.0 . . ?
 C30 C31 N5 120.0 . . ?
 C30 C31 H31 120.0 . . ?
 C38 N6 Fe1 114.1(6) . . ?
 C38 N6 C42 120.0 . . ?
 C42 N6 Fe1 125.9(6) . . ?
 N6 C38 C10 114.3(8) . . ?
 N6 C38 C39 120.0 . . ?
 C39 C38 C10 125.7(8) . . ?
 C38 C39 H39 120.0 . . ?
 C40 C39 C38 120.0 . . ?
 C40 C39 H39 120.0 . . ?
 C39 C40 H40 120.0 . . ?
 C41 C40 C39 120.0 . . ?
 C41 C40 H40 120.0 . . ?
 C40 C41 H41 120.0 . . ?
 C40 C41 C42 120.0 . . ?
 C42 C41 H41 120.0 . . ?
 N6 C42 H42 120.0 . . ?
 C41 C42 N6 120.0 . . ?
 C41 C42 H42 120.0 . . ?
 C22 C21 C18 120.3(8) . . ?
 C22 C21 C26 120.0 . . ?
 C26 C21 C18 119.7(8) . . ?
 C21 C22 H22 120.0 . . ?
 C23 C22 C21 120.0 . . ?
 C23 C22 H22 120.0 . . ?
 C22 C23 H23 120.0 . . ?
 C22 C23 C24 120.0 . . ?
 C24 C23 H23 120.0 . . ?
 C23 C24 C43 119.5(11) . . ?
 C25 C24 C23 120.0 . . ?
 C25 C24 C43 120.5(11) . . ?
 C24 C25 H25 120.0 . . ?
 C24 C25 C26 120.0 . . ?
 C26 C25 H25 120.0 . . ?
 C21 C26 H26 120.0 . . ?
 C25 C26 C21 120.0 . . ?
 C25 C26 H26 120.0 . . ?
 C33 C32 C8 119.2(9) . . ?
 C33 C32 C37 120.0 . . ?
 C37 C32 C8 120.8(9) . . ?
 C32 C33 H33 120.0 . . ?
 C32 C33 C34 120.0 . . ?
 C34 C33 H33 120.0 . . ?
 C33 C34 H34 120.0 . . ?
 C35 C34 C33 120.0 . . ?
 C35 C34 H34 120.0 . . ?
 C34 C35 C36 120.0 . . ?
 C34 C35 C44 121.0(13) . . ?
 C36 C35 C44 119.0(13) . . ?
 C35 C36 H36 120.0 . . ?
 C37 C36 C35 120.0 . . ?
 C37 C36 H36 120.0 . . ?
 C32 C37 H37 120.0 . . ?
 C36 C37 C32 120.0 . . ?
 C36 C37 H37 120.0 . . ?
 O1 C43 C24 116.8(17) . . ?
 O1 C43 Pb1 51.6(10) . . ?
 O1 C43 Pb3 49.0(10) . . ?
 O2 C43 O1 122.3(19) . . ?
 O2 C43 C24 120.7(17) . . ?
 O2 C43 Pb1 70.9(11) . . ?
 O2 C43 Pb3 74.4(11) . . ?
 C24 C43 Pb1 168.4(14) . . ?
 C24 C43 Pb3 163.9(14) . . ?
 O3 C44 Pb2 58.6(12) . . ?
 O3 C44 C35 118(2) . . ?
 O4 C44 Pb2 65.6(13) . . ?
 O4 C44 O3 123(2) . . ?
 O4 C44 C35 119(2) . . ?
 C35 C44 Pb2 169.0(16) . . ?
 Br1 Pb1 C43 105.1(5) . . ?
 Br2 Pb1 Br1 98.5(2) . . ?
 Br2 Pb1 C43 100.2(5) . . ?
 O1 Pb1 Br1 79.5(4) . . ?
 O1 Pb1 Br2 103.2(5) . . ?
 O1 Pb1 O2 51.2(5) . . ?
 O1 Pb1 C43 25.6(5) . . ?
 O2 Pb1 Br1 130.8(4) . . ?
 O2 Pb1 Br2 93.4(5) . . ?
 O2 Pb1 C43 25.7(5) . . ?
 Br1 Pb3 Br2 93.6(3) . . ?
 Br1 Pb3 Br3 106.4(3) . 4_565 ?
 Br1 Pb3 C43 108.1(6) . . ?
 Br3 Pb3 Br2 156.6(4) 4_565 . ?
 O1 Pb3 Br1 83.2(5) . . ?
 O1 Pb3 Br2 94.1(5) . . ?
 O1 Pb3 Br3 100.1(6) . 4_565 ?
 O1 Pb3 C43 24.9(6) . . ?
 C43 Pb3 Br2 92.0(6) . . ?
 C43 Pb3 Br3 93.2(6) . 4_565 ?

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
 Pb2 O3 C44 O4 12(3) . . . . ?
 Pb2 O3 C44 C35 -167.8(17) . . . . ?
 Pb2 O4 C44 O3 -12(3) . . . . ?
 Pb2 O4 C44 C35 168.6(19) . . . . ?
 Fe1 N1 C1 C2 175.9(8) . . . . ?
 Fe1 N1 C1 C16 0.6(10) . . . . ?
 Fe1 N1 C5 C4 -175.3(9) . . . . ?
 Fe1 N2 C6 C7 -179.3(9) . . . . ?
 Fe1 N2 C6 C27 5.0(10) . . . . ?
 Fe1 N2 C10 C9 179.3(9) . . . . ?
 Fe1 N2 C10 C38 2.5(10) . . . . ?
 Fe1 N3 C11 C12 179.3(8) . . . . ?
 Fe1 N3 C11 C20 2.2(10) . . . . ?
 Fe1 N3 C15 C14 -179.2(9) . . . . ?
 Fe1 N4 C16 C1 -4.3(10) . . . . ?
 Fe1 N4 C16 C17 176.4(8) . . . . ?
 Fe1 N4 C20 C11 1.2(10) . . . . ?
 Fe1 N4 C20 C19 -176.4(8) . . . . ?
 Fe1 N5 C27 C6 2.2(10) . . . . ?
 Fe1 N5 C27 C28 178.2(8) . . . . ?
 Fe1 N5 C31 C30 -178.0(9) . . . . ?
 Fe1 N6 C38 C10 -3.4(11) . . . . ?
 Fe1 N6 C38 C39 179.1(8) . . . . ?
 Fe1 N6 C42 C41 -179.0(9) . . . . ?
 N1 Fe1 N2 C6 -96.0(7) . . . . ?
 N1 Fe1 N2 C10 84.8(7) . . . . ?
 N1 Fe1 N4 C16 3.8(7) . . . . ?
 N1 Fe1 N4 C20 -179.8(7) . . . . ?
 N1 C1 C2 C3 0.0 . . . . ?
 N1 C1 C16 N4 2.1(11) . . . . ?
 N1 C1 C16 C17 -178.7(7) . . . . ?
 C1 N1 C5 C4 0.0 . . . . ?
 C1 C2 C3 C4 0.0 . . . . ?
 C1 C16 C17 C18 -179.1(13) . . . . ?
 C2 C1 C16 N4 -172.9(7) . . . . ?
 C2 C1 C16 C17 6.3(15) . . . . ?
 C2 C3 C4 C5 0.0 . . . . ?
 C3 C4 C5 N1 0.0 . . . . ?
 C5 N1 C1 C2 0.0 . . . . ?
 C5 N1 C1 C16 -175.3(11) . . . . ?
 N2 C6 C7 C8 0.0 . . . . ?
 N2 C6 C27 N5 -4.4(11) . . . . ?
 N2 C6 C27 C28 179.9(7) . . . . ?
 N2 C10 C38 N6 0.7(12) . . . . ?
 N2 C10 C38 C39 178.1(7) . . . . ?
 C6 N2 C10 C9 0.0 . . . . ?
 C6 N2 C10 C38 -176.7(11) . . . . ?
 C6 C7 C8 C9 0.0 . . . . ?
 C6 C7 C8 C32 -176.5(11) . . . . ?
 C6 C27 C28 C29 175.4(13) . . . . ?
 C7 C6 C27 N5 -179.6(7) . . . . ?
 C7 C6 C27 C28 4.7(15) . . . . ?
 C7 C8 C9 C10 0.0 . . . . ?
 C7 C8 C32 C33 124.0(9) . . . . ?
 C7 C8 C32 C37 -56.0(12) . . . . ?
 C8 C9 C10 N2 0.0 . . . . ?
 C8 C9 C10 C38 176.1(14) . . . . ?
 C8 C32 C33 C34 179.9(12) . . . . ?
 C8 C32 C37 C36 -179.9(13) . . . . ?
 C9 C8 C32 C33 -52.4(12) . . . . ?
 C9 C8 C32 C37 127.5(9) . . . . ?
 C9 C10 C38 N6 -175.6(8) . . . . ?
 C9 C10 C38 C39 1.7(16) . . . . ?
 C10 N2 C6 C7 0.0 . . . . ?
 C10 N2 C6 C27 -175.7(11) . . . . ?
 C10 C38 C39 C40 -177.2(14) . . . . ?
 N3 Fe1 N2 C6 84.3(7) . . . . ?
 N3 Fe1 N2 C10 -95.0(7) . . . . ?
 N3 Fe1 N4 C16 -176.5(7) . . . . ?
 N3 Fe1 N4 C20 -0.1(7) . . . . ?
 N3 C11 C12 C13 0.0 . . . . ?
 N3 C11 C20 N4 -2.2(11) . . . . ?
 N3 C11 C20 C19 175.2(7) . . . . ?
 C11 N3 C15 C14 0.0 . . . . ?
 C11 C12 C13 C14 0.0 . . . . ?
 C12 C11 C20 N4 -179.1(7) . . . . ?
 C12 C11 C20 C19 -1.7(15) . . . . ?
 C12 C13 C14 C15 0.0 . . . . ?
 C13 C14 C15 N3 0.0 . . . . ?
 C15 N3 C11 C12 0.0 . . . . ?
 C15 N3 C11 C20 -177.1(11) . . . . ?
 N4 C16 C17 C18 0.0 . . . . ?
 C16 C1 C2 C3 174.8(12) . . . . ?
 C16 N4 C20 C11 177.7(11) . . . . ?
 C16 N4 C20 C19 0.0 . . . . ?
 C16 C17 C18 C19 0.0 . . . . ?
 C16 C17 C18 C21 -178.3(11) . . . . ?
 C17 C18 C19 C20 0.0 . . . . ?
 C17 C18 C21 C22 162.6(7) . . . . ?
 C17 C18 C21 C26 -17.8(12) . . . . ?
 C18 C19 C20 C11 -177.2(13) . . . . ?
 C18 C19 C20 N4 0.0 . . . . ?
 C18 C21 C22 C23 179.6(12) . . . . ?
 C18 C21 C26 C25 -179.6(12) . . . . ?
 C19 C18 C21 C22 -15.7(13) . . . . ?
 C19 C18 C21 C26 163.9(7) . . . . ?
 C20 C11 C12 C13 176.7(13) . . . . ?
 C20 N4 C16 C1 179.3(10) . . . . ?
 C20 N4 C16 C17 0.0 . . . . ?
 N5 Fe1 N2 C6 -3.0(7) . . . . ?
 N5 Fe1 N2 C10 177.7(7) . . . . ?
 N5 Fe1 N4 C16 -89.0(7) . . . . ?
 N5 Fe1 N4 C20 87.4(7) . . . . ?
 N5 C27 C28 C29 0.0 . . . . ?
 C27 C6 C7 C8 174.9(13) . . . . ?
 C27 N5 C31 C30 0.0 . . . . ?
 C27 C28 C29 C30 0.0 . . . . ?
 C28 C29 C30 C31 0.0 . . . . ?
 C29 C30 C31 N5 0.0 . . . . ?
 C31 N5 C27 C6 -176.0(11) . . . . ?
 C31 N5 C27 C28 0.0 . . . . ?
 N6 Fe1 N2 C6 175.8(8) . . . . ?
 N6 Fe1 N2 C10 -3.5(7) . . . . ?
 N6 Fe1 N4 C16 91.9(7) . . . . ?
 N6 Fe1 N4 C20 -91.7(7) . . . . ?
 N6 C38 C39 C40 0.0 . . . . ?
 C38 N6 C42 C41 0.0 . . . . ?
 C38 C39 C40 C41 0.0 . . . . ?
 C39 C40 C41 C42 0.0 . . . . ?
 C40 C41 C42 N6 0.0 . . . . ?
 C42 N6 C38 C10 177.5(12) . . . . ?
 C42 N6 C38 C39 0.0 . . . . ?
 C21 C18 C19 C20 178.3(11) . . . . ?
 C21 C22 C23 C24 0.0 . . . . ?
 C22 C21 C26 C25 0.0 . . . . ?
 C22 C23 C24 C25 0.0 . . . . ?
 C22 C23 C24 C43 179.9(15) . . . . ?
 C23 C24 C25 C26 0.0 . . . . ?
 C23 C24 C43 O1 -10(2) . . . . ?
 C23 C24 C43 O2 174.6(17) . . . . ?
 C23 C24 C43 Pb1 -8(8) . . . . ?
 C23 C24 C43 Pb3 16(6) . . . . ?
 C24 C25 C26 C21 0.0 . . . . ?
 C25 C24 C43 O1 170.2(15) . . . . ?
 C25 C24 C43 O2 -6(3) . . . . ?
 C25 C24 C43 Pb1 172(7) . . . . ?
 C25 C24 C43 Pb3 -164(5) . . . . ?
 C26 C21 C22 C23 0.0 . . . . ?
 C32 C8 C9 C10 176.4(12) . . . . ?
 C32 C33 C34 C35 0.0 . . . . ?
 C33 C32 C37 C36 0.0 . . . . ?
 C33 C34 C35 C36 0.0 . . . . ?
 C33 C34 C35 C44 177.8(16) . . . . ?
 C34 C35 C36 C37 0.0 . . . . ?
 C34 C35 C44 Pb2 -76(9) . . . . ?
 C34 C35 C44 O3 -5(3) . . . . ?
 C34 C35 C44 O4 174.7(17) . . . . ?
 C35 C36 C37 C32 0.0 . . . . ?
 C36 C35 C44 Pb2 102(8) . . . . ?
 C36 C35 C44 O3 172.6(17) . . . . ?
 C36 C35 C44 O4 -7(3) . . . . ?
 C37 C32 C33 C34 0.0 . . . . ?
 C43 C24 C25 C26 -179.9(15) . . . . ?
 C44 C35 C36 C37 -177.9(16) . . . . ?
 Pb1 O1 C43 O2 -5(3) . . . . ?
 Pb1 O1 C43 C24 179.6(15) . . . . ?
 Pb1 O2 C43 O1 4(2) . . . . ?
 Pb1 O2 C43 C24 179.4(19) . . . . ?
 Pb3 O1 C43 O2 -13(3) . . . . ?
 Pb3 O1 C43 C24 171.0(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 0.000 0.000 0.500 45.2 13.1 ?
 2 0.000 0.500 1.000 45.2 13.1 ?

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

