data_TJU-60(I)-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           'C47 H35 Co I3 N7 O5 Pb2, I'
_chemical_formula_sum              'C47 H35 Co I4 N7 O5 Pb2'
_chemical_formula_weight           1758.73
_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'
 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'I' 'I' -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     12.0479(12)
_cell_length_b                     12.6442(10)
_cell_length_c                     16.8631(15)
_cell_angle_alpha                  84.801(4)
_cell_angle_beta                   88.484(2)
_cell_angle_gamma                  82.612(2)
_cell_volume                       2536.8(4)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      3754
_cell_measurement_temperature      289.00
_cell_measurement_theta_max        24.70
_cell_measurement_theta_min        2.80
_shelx_estimated_absorpt_T_max     0.332
_shelx_estimated_absorpt_T_min     0.332
_exptl_absorpt_coefficient_mu      9.429
_exptl_absorpt_correction_T_max    0.7451
_exptl_absorpt_correction_T_min    0.4320
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1469 before and 0.0594 after correction. 
The Ratio of minimum to maximum transmission is 0.5798. 
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      2.302
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1618
_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    0.0514
_diffrn_reflns_av_unetI/netI       0.0235
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.998
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         14
_diffrn_reflns_limit_k_min         -14
_diffrn_reflns_limit_l_max         19
_diffrn_reflns_limit_l_min         -19
_diffrn_reflns_number              79048
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.998
_diffrn_reflns_theta_full          24.738
_diffrn_reflns_theta_max           24.738
_diffrn_reflns_theta_min           2.597
_diffrn_ambient_temperature        289.00
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.998
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71076
_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                  7378
_reflns_number_total               8656
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           1.533
_refine_diff_density_min           -2.244
_refine_diff_density_rms           0.118
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.030
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       597
_refine_ls_number_reflns           8656
_refine_ls_number_restraints       606
_refine_ls_R_factor_all            0.0432
_refine_ls_R_factor_gt             0.0338
_refine_ls_restrained_S_all        1.013
_refine_ls_shift/su_max            0.004
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0100P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0671
_refine_ls_wR_factor_ref           0.0711
_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:
 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), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36),
 C37(H37), C39(H39), C40(H40), C42(H42), C43(H43), C45(H45)
3.b Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C)
;
_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 0.64412(3) 1.15364(2) -0.24590(2) 0.04821(9) Uani 1 1 d . U . . .
 Pb2 Pb 0.83559(3) -0.58896(2) 0.75843(2) 0.04747(8) Uani 1 1 d . U . . .
 I1 I 0.40659(5) 1.13469(5) -0.30622(4) 0.06716(17) Uani 1 1 d . U . . .
 I2 I 0.95163(7) -0.55274(6) 0.90179(5) 0.0877(2) Uani 1 1 d . U . . .
 I3 I 0.59886(5) -0.62317(5) 0.83588(4) 0.07105(18) Uani 1 1 d . U . . .
 Co1 Co 0.72125(7) 0.32393(6) 0.29819(5) 0.03187(19) Uani 1 1 d . U . . .
 O1 O 0.8404(6) 1.1382(6) -0.1700(4) 0.094(2) Uani 1 1 d . U . . .
 O2 O 0.6659(5) 0.9559(4) -0.2123(3) 0.0554(13) Uani 1 1 d . U . . .
 O3 O 0.6064(5) 1.0598(4) -0.1179(3) 0.0506(12) Uani 1 1 d . U . . .
 O4 O 0.9101(5) -0.4449(4) 0.6694(3) 0.0665(16) Uani 1 1 d . U . . .
 O5 O 0.7522(5) -0.4044(4) 0.7336(3) 0.0596(14) Uani 1 1 d . U . . .
 N1 N 0.7841(5) 0.4433(4) 0.3560(3) 0.0377(11) Uani 1 1 d . U . . .
 N2 N 0.6537(5) 0.2541(4) 0.2051(3) 0.0359(11) Uani 1 1 d . U . . .
 N3 N 0.7111(4) 0.4413(4) 0.2149(3) 0.0318(11) Uani 1 1 d . U . . .
 N4 N 0.5748(5) 0.3485(4) 0.3679(3) 0.0403(12) Uani 1 1 d . U . . .
 N5 N 0.7390(4) 0.1991(4) 0.3745(3) 0.0329(11) Uani 1 1 d . U . . .
 N6 N 0.8778(5) 0.2520(4) 0.2653(3) 0.0379(12) Uani 1 1 d . U . . .
 N7 N 0.9706(9) 1.1358(7) -0.0798(6) 0.096(2) Uani 1 1 d . U . . .
 C1 C 0.6413(6) 0.9690(6) -0.1412(4) 0.0440(15) Uani 1 1 d . U . . .
 C2 C 0.6555(6) 0.8735(5) -0.0806(4) 0.0370(14) Uani 1 1 d . U . . .
 C3 C 0.6841(6) 0.7711(5) -0.1041(4) 0.0403(15) Uani 1 1 d . U . . .
 H3 H 0.694102 0.760566 -0.157849 0.048 Uiso 1 1 calc R U . . .
 C4 C 0.6977(6) 0.6843(5) -0.0471(4) 0.0403(15) Uani 1 1 d . U . . .
 H4 H 0.716363 0.615638 -0.062964 0.048 Uiso 1 1 calc R U . . .
 C5 C 0.6836(6) 0.6988(5) 0.0337(4) 0.0364(13) Uani 1 1 d . U . . .
 C6 C 0.6523(6) 0.8016(5) 0.0561(4) 0.0427(15) Uani 1 1 d . U . . .
 H6 H 0.640443 0.812412 0.109634 0.051 Uiso 1 1 calc R U . . .
 C7 C 0.6387(6) 0.8876(5) -0.0007(4) 0.0407(15) Uani 1 1 d . U . . .
 H7 H 0.617960 0.956112 0.014993 0.049 Uiso 1 1 calc R U . . .
 C8 C 0.6981(5) 0.6071(5) 0.0957(4) 0.0349(13) Uani 1 1 d . U . . .
 C9 C 0.6710(5) 0.5063(5) 0.0808(4) 0.0348(13) Uani 1 1 d . U . . .
 H9 H 0.648745 0.493985 0.030376 0.042 Uiso 1 1 calc R U . . .
 C10 C 0.6778(5) 0.4260(5) 0.1418(4) 0.0321(12) Uani 1 1 d . U . . .
 C11 C 0.7436(5) 0.5354(5) 0.2292(4) 0.0327(12) Uani 1 1 d . U . . .
 C12 C 0.7366(5) 0.6199(5) 0.1705(4) 0.0349(13) Uani 1 1 d . U . . .
 H12 H 0.757714 0.685255 0.181255 0.042 Uiso 1 1 calc R U . . .
 C13 C 0.7886(5) 0.5362(5) 0.3096(4) 0.0348(13) Uani 1 1 d . U . . .
 C14 C 0.8336(6) 0.6203(6) 0.3368(4) 0.0466(16) Uani 1 1 d . U . . .
 H14 H 0.836342 0.683192 0.304067 0.056 Uiso 1 1 calc R U . . .
 C15 C 0.8747(7) 0.6108(7) 0.4130(5) 0.0551(17) Uani 1 1 d . U . . .
 H15 H 0.907555 0.666348 0.431420 0.066 Uiso 1 1 calc R U . . .
 C16 C 0.8666(6) 0.5184(7) 0.4615(5) 0.0521(17) Uani 1 1 d . U . . .
 H16 H 0.890457 0.511591 0.513888 0.063 Uiso 1 1 calc R U . . .
 C17 C 0.8221(6) 0.4363(6) 0.4301(4) 0.0457(15) Uani 1 1 d . U . . .
 H17 H 0.818391 0.372978 0.462247 0.055 Uiso 1 1 calc R U . . .
 C18 C 0.4957(6) 0.4341(6) 0.3638(5) 0.0526(17) Uani 1 1 d . U . . .
 H18 H 0.496121 0.484403 0.320058 0.063 Uiso 1 1 calc R U . . .
 C19 C 0.4142(7) 0.4502(7) 0.4217(5) 0.064(2) Uani 1 1 d . U . . .
 H19 H 0.360769 0.510336 0.417041 0.077 Uiso 1 1 calc R U . . .
 C20 C 0.4128(7) 0.3776(7) 0.4855(5) 0.064(2) Uani 1 1 d . U . . .
 H20 H 0.359030 0.388025 0.525541 0.077 Uiso 1 1 calc R U . . .
 C21 C 0.4915(6) 0.2880(7) 0.4909(5) 0.0539(18) Uani 1 1 d . U . . .
 H21 H 0.490685 0.236883 0.534139 0.065 Uiso 1 1 calc R U . . .
 C22 C 0.5711(6) 0.2755(5) 0.4314(4) 0.0382(14) Uani 1 1 d . U . . .
 C23 C 0.6606(5) 0.1845(5) 0.4317(4) 0.0347(13) Uani 1 1 d . U . . .
 C24 C 0.6709(6) 0.0937(5) 0.4844(4) 0.0386(14) Uani 1 1 d . U . . .
 H24 H 0.616978 0.085554 0.524196 0.046 Uiso 1 1 calc R U . . .
 C25 C 0.7615(6) 0.0142(5) 0.4784(4) 0.0382(14) Uani 1 1 d . U . . .
 C26 C 0.8402(6) 0.0313(5) 0.4174(4) 0.0408(15) Uani 1 1 d . U . . .
 H26 H 0.901218 -0.020417 0.410933 0.049 Uiso 1 1 calc R U . . .
 C27 C 0.8280(6) 0.1236(5) 0.3671(4) 0.0358(13) Uani 1 1 d . U . . .
 C28 C 0.9068(6) 0.1535(5) 0.3030(4) 0.0377(13) Uani 1 1 d . U . . .
 C29 C 1.0029(6) 0.0902(6) 0.2819(5) 0.0532(18) Uani 1 1 d . U . . .
 H29 H 1.020520 0.021630 0.306777 0.064 Uiso 1 1 calc R U . . .
 C30 C 1.0723(7) 0.1296(7) 0.2236(5) 0.0610(19) Uani 1 1 d . U . . .
 H30 H 1.137873 0.088159 0.209091 0.073 Uiso 1 1 calc R U . . .
 C31 C 1.0440(7) 0.2304(7) 0.1872(5) 0.0582(19) Uani 1 1 d . U . . .
 H31 H 1.090528 0.258811 0.148157 0.070 Uiso 1 1 calc R U . . .
 C32 C 0.9465(6) 0.2884(6) 0.2090(4) 0.0479(16) Uani 1 1 d . U . . .
 H32 H 0.927086 0.356430 0.183559 0.057 Uiso 1 1 calc R U . . .
 C33 C 0.6511(6) 0.3157(5) 0.1351(4) 0.0344(13) Uani 1 1 d . U . . .
 C34 C 0.6314(6) 0.2766(6) 0.0644(4) 0.0440(15) Uani 1 1 d . U . . .
 H34 H 0.630103 0.320714 0.017160 0.053 Uiso 1 1 calc R U . . .
 C35 C 0.6136(7) 0.1712(6) 0.0639(5) 0.0508(17) Uani 1 1 d . U . . .
 H35 H 0.600692 0.142951 0.016437 0.061 Uiso 1 1 calc R U . . .
 C36 C 0.6152(7) 0.1087(6) 0.1349(4) 0.0496(17) Uani 1 1 d . U . . .
 H36 H 0.603427 0.037241 0.136245 0.060 Uiso 1 1 calc R U . . .
 C37 C 0.6343(6) 0.1527(5) 0.2032(4) 0.0438(15) Uani 1 1 d . U . . .
 H37 H 0.633730 0.109963 0.251092 0.053 Uiso 1 1 calc R U . . .
 C38 C 0.7780(6) -0.0843(5) 0.5342(4) 0.0408(14) Uani 1 1 d . U . . .
 C39 C 0.8784(6) -0.1521(6) 0.5348(4) 0.0479(16) Uani 1 1 d . U . . .
 H39 H 0.936775 -0.133838 0.501368 0.057 Uiso 1 1 calc R U . . .
 C40 C 0.8933(6) -0.2454(6) 0.5836(4) 0.0480(16) Uani 1 1 d . U . . .
 H40 H 0.961359 -0.289268 0.582514 0.058 Uiso 1 1 calc R U . . .
 C41 C 0.8089(6) -0.2751(5) 0.6343(4) 0.0412(14) Uani 1 1 d . U . . .
 C42 C 0.7110(7) -0.2063(6) 0.6380(5) 0.0533(18) Uani 1 1 d . U . . .
 H42 H 0.655030 -0.222735 0.674387 0.064 Uiso 1 1 calc R U . . .
 C43 C 0.6953(7) -0.1125(6) 0.5878(4) 0.0526(18) Uani 1 1 d . U . . .
 H43 H 0.627963 -0.067719 0.590136 0.063 Uiso 1 1 calc R U . . .
 C44 C 0.8252(7) -0.3807(6) 0.6832(4) 0.0473(15) Uani 1 1 d . U . . .
 C45 C 0.8697(11) 1.1455(9) -0.1058(7) 0.095(3) Uani 1 1 d . U . . .
 H45 H 0.813115 1.160076 -0.068310 0.114 Uiso 1 1 calc R U . . .
 C46 C 1.0620(12) 1.1201(13) -0.1337(10) 0.142(5) Uani 1 1 d . U . . .
 H46A H 1.034450 1.122849 -0.186895 0.213 Uiso 1 1 calc R U . . .
 H46B H 1.104311 1.051486 -0.120222 0.213 Uiso 1 1 calc R U . . .
 H46C H 1.109065 1.175295 -0.130715 0.213 Uiso 1 1 calc R U . . .
 C47 C 0.9954(15) 1.1541(12) 0.0000(8) 0.157(5) Uani 1 1 d . U . . .
 H47A H 0.926923 1.174701 0.028248 0.235 Uiso 1 1 calc R U . . .
 H47B H 1.042156 1.210218 -0.001090 0.235 Uiso 1 1 calc R U . . .
 H47C H 1.033585 1.089660 0.026262 0.235 Uiso 1 1 calc R U . . .
 I4 I 0.85145(6) 1.21859(6) -0.38464(4) 0.07828(19) 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 I1 3.1075(7) . ?
 Pb1 I3 3.2299(8) 1_574 ?
 Pb1 O1 2.695(7) . ?
 Pb1 O2 2.494(5) . ?
 Pb1 O3 2.428(4) . ?
 Pb1 C1 2.800(7) . ?
 Pb2 I2 2.9244(8) . ?
 Pb2 I3 3.1694(7) . ?
 Pb2 O4 2.497(5) . ?
 Pb2 O5 2.423(5) . ?
 Pb2 C44 2.806(7) . ?
 Co1 N1 2.098(6) . ?
 Co1 N2 2.100(5) . ?
 Co1 N3 1.943(5) . ?
 Co1 N4 2.099(6) . ?
 Co1 N5 1.937(5) . ?
 Co1 N6 2.071(6) . ?
 O1 C45 1.164(12) . ?
 O2 C1 1.248(8) . ?
 O3 C1 1.265(8) . ?
 O4 C44 1.252(9) . ?
 O5 C44 1.251(9) . ?
 N1 C13 1.357(8) . ?
 N1 C17 1.335(8) . ?
 N2 C33 1.354(8) . ?
 N2 C37 1.336(8) . ?
 N3 C10 1.344(8) . ?
 N3 C11 1.344(8) . ?
 N4 C18 1.345(9) . ?
 N4 C22 1.353(8) . ?
 N5 C23 1.349(8) . ?
 N5 C27 1.351(8) . ?
 N6 C28 1.354(8) . ?
 N6 C32 1.332(9) . ?
 N7 C45 1.291(13) . ?
 N7 C46 1.415(17) . ?
 N7 C47 1.430(15) . ?
 C1 C2 1.504(9) . ?
 C2 C3 1.388(9) . ?
 C2 C7 1.382(9) . ?
 C3 H3 0.9300 . ?
 C3 C4 1.388(9) . ?
 C4 H4 0.9300 . ?
 C4 C5 1.394(9) . ?
 C5 C6 1.389(9) . ?
 C5 C8 1.484(8) . ?
 C6 H6 0.9300 . ?
 C6 C7 1.379(9) . ?
 C7 H7 0.9300 . ?
 C8 C9 1.401(9) . ?
 C8 C12 1.385(9) . ?
 C9 H9 0.9300 . ?
 C9 C10 1.376(8) . ?
 C10 C33 1.486(9) . ?
 C11 C12 1.385(8) . ?
 C11 C13 1.475(9) . ?
 C12 H12 0.9300 . ?
 C13 C14 1.373(9) . ?
 C14 H14 0.9300 . ?
 C14 C15 1.378(10) . ?
 C15 H15 0.9300 . ?
 C15 C16 1.377(11) . ?
 C16 H16 0.9300 . ?
 C16 C17 1.379(11) . ?
 C17 H17 0.9300 . ?
 C18 H18 0.9300 . ?
 C18 C19 1.377(11) . ?
 C19 H19 0.9300 . ?
 C19 C20 1.350(12) . ?
 C20 H20 0.9300 . ?
 C20 C21 1.378(11) . ?
 C21 H21 0.9300 . ?
 C21 C22 1.376(10) . ?
 C22 C23 1.472(9) . ?
 C23 C24 1.382(9) . ?
 C24 H24 0.9300 . ?
 C24 C25 1.393(9) . ?
 C25 C26 1.401(9) . ?
 C25 C38 1.486(9) . ?
 C26 H26 0.9300 . ?
 C26 C27 1.374(9) . ?
 C27 C28 1.476(9) . ?
 C28 C29 1.377(9) . ?
 C29 H29 0.9300 . ?
 C29 C30 1.374(11) . ?
 C30 H30 0.9300 . ?
 C30 C31 1.370(11) . ?
 C31 H31 0.9300 . ?
 C31 C32 1.363(10) . ?
 C32 H32 0.9300 . ?
 C33 C34 1.368(9) . ?
 C34 H34 0.9300 . ?
 C34 C35 1.378(10) . ?
 C35 H35 0.9300 . ?
 C35 C36 1.372(10) . ?
 C36 H36 0.9300 . ?
 C36 C37 1.362(10) . ?
 C37 H37 0.9300 . ?
 C38 C39 1.389(10) . ?
 C38 C43 1.386(10) . ?
 C39 H39 0.9300 . ?
 C39 C40 1.370(9) . ?
 C40 H40 0.9300 . ?
 C40 C41 1.378(10) . ?
 C41 C42 1.376(10) . ?
 C41 C44 1.498(9) . ?
 C42 H42 0.9300 . ?
 C42 C43 1.389(10) . ?
 C43 H43 0.9300 . ?
 C45 H45 0.9300 . ?
 C46 H46A 0.9600 . ?
 C46 H46B 0.9600 . ?
 C46 H46C 0.9600 . ?
 C47 H47A 0.9600 . ?
 C47 H47B 0.9600 . ?
 C47 H47C 0.9600 . ?

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
 I1 Pb1 I3 101.030(19) . 1_574 ?
 O1 Pb1 I1 168.06(16) . . ?
 O1 Pb1 I3 82.30(18) . 1_574 ?
 O1 Pb1 C1 76.7(2) . . ?
 O2 Pb1 I1 87.41(13) . . ?
 O2 Pb1 I3 141.59(12) . 1_574 ?
 O2 Pb1 O1 83.1(2) . . ?
 O2 Pb1 C1 26.47(18) . . ?
 O3 Pb1 I1 91.90(13) . . ?
 O3 Pb1 I3 88.90(12) . 1_574 ?
 O3 Pb1 O1 76.6(2) . . ?
 O3 Pb1 O2 53.14(16) . . ?
 O3 Pb1 C1 26.80(18) . . ?
 C1 Pb1 I1 91.55(15) . . ?
 C1 Pb1 I3 115.21(15) . 1_574 ?
 I2 Pb2 I3 98.99(2) . . ?
 O4 Pb2 I2 96.46(15) . . ?
 O4 Pb2 I3 135.14(13) . . ?
 O4 Pb2 C44 26.50(19) . . ?
 O5 Pb2 I2 94.65(14) . . ?
 O5 Pb2 I3 84.04(13) . . ?
 O5 Pb2 O4 52.82(18) . . ?
 O5 Pb2 C44 26.40(19) . . ?
 C44 Pb2 I2 97.72(16) . . ?
 C44 Pb2 I3 109.32(17) . . ?
 Pb2 I3 Pb1 82.772(17) . 1_536 ?
 N1 Co1 N2 157.4(2) . . ?
 N1 Co1 N4 88.3(2) . . ?
 N3 Co1 N1 78.6(2) . . ?
 N3 Co1 N2 78.8(2) . . ?
 N3 Co1 N4 106.2(2) . . ?
 N3 Co1 N6 96.5(2) . . ?
 N4 Co1 N2 97.9(2) . . ?
 N5 Co1 N1 104.4(2) . . ?
 N5 Co1 N2 98.1(2) . . ?
 N5 Co1 N3 174.8(2) . . ?
 N5 Co1 N4 78.3(2) . . ?
 N5 Co1 N6 79.2(2) . . ?
 N6 Co1 N1 94.3(2) . . ?
 N6 Co1 N2 88.3(2) . . ?
 N6 Co1 N4 157.3(2) . . ?
 C45 O1 Pb1 137.0(9) . . ?
 C1 O2 Pb1 90.6(4) . . ?
 C1 O3 Pb1 93.2(4) . . ?
 C44 O4 Pb2 90.7(4) . . ?
 C44 O5 Pb2 94.2(4) . . ?
 C13 N1 Co1 114.1(4) . . ?
 C17 N1 Co1 127.7(5) . . ?
 C17 N1 C13 118.2(6) . . ?
 C33 N2 Co1 113.3(4) . . ?
 C37 N2 Co1 128.0(5) . . ?
 C37 N2 C33 117.3(6) . . ?
 C10 N3 Co1 119.8(4) . . ?
 C11 N3 Co1 119.9(4) . . ?
 C11 N3 C10 120.2(5) . . ?
 C18 N4 Co1 128.1(5) . . ?
 C18 N4 C22 117.4(6) . . ?
 C22 N4 Co1 113.6(4) . . ?
 C23 N5 Co1 120.6(4) . . ?
 C23 N5 C27 120.2(5) . . ?
 C27 N5 Co1 119.1(4) . . ?
 C28 N6 Co1 113.8(4) . . ?
 C32 N6 Co1 127.5(5) . . ?
 C32 N6 C28 118.5(6) . . ?
 C45 N7 C46 119.5(12) . . ?
 C45 N7 C47 122.7(14) . . ?
 C46 N7 C47 117.3(12) . . ?
 O2 C1 Pb1 63.0(4) . . ?
 O2 C1 O3 122.5(6) . . ?
 O2 C1 C2 118.9(6) . . ?
 O3 C1 Pb1 60.0(3) . . ?
 O3 C1 C2 118.7(6) . . ?
 C2 C1 Pb1 171.8(5) . . ?
 C3 C2 C1 120.8(6) . . ?
 C7 C2 C1 119.8(6) . . ?
 C7 C2 C3 119.5(6) . . ?
 C2 C3 H3 120.1 . . ?
 C2 C3 C4 119.7(6) . . ?
 C4 C3 H3 120.1 . . ?
 C3 C4 H4 119.6 . . ?
 C3 C4 C5 120.8(6) . . ?
 C5 C4 H4 119.6 . . ?
 C4 C5 C8 121.7(6) . . ?
 C6 C5 C4 118.7(6) . . ?
 C6 C5 C8 119.5(6) . . ?
 C5 C6 H6 119.9 . . ?
 C7 C6 C5 120.3(6) . . ?
 C7 C6 H6 119.9 . . ?
 C2 C7 H7 119.5 . . ?
 C6 C7 C2 120.9(6) . . ?
 C6 C7 H7 119.5 . . ?
 C9 C8 C5 121.0(6) . . ?
 C12 C8 C5 120.7(6) . . ?
 C12 C8 C9 118.3(6) . . ?
 C8 C9 H9 120.5 . . ?
 C10 C9 C8 119.0(6) . . ?
 C10 C9 H9 120.5 . . ?
 N3 C10 C9 121.7(6) . . ?
 N3 C10 C33 113.3(5) . . ?
 C9 C10 C33 125.0(6) . . ?
 N3 C11 C12 120.5(6) . . ?
 N3 C11 C13 113.8(5) . . ?
 C12 C11 C13 125.7(6) . . ?
 C8 C12 C11 120.1(6) . . ?
 C8 C12 H12 119.9 . . ?
 C11 C12 H12 119.9 . . ?
 N1 C13 C11 113.6(6) . . ?
 N1 C13 C14 121.5(6) . . ?
 C14 C13 C11 124.8(6) . . ?
 C13 C14 H14 120.2 . . ?
 C13 C14 C15 119.5(7) . . ?
 C15 C14 H14 120.2 . . ?
 C14 C15 H15 120.3 . . ?
 C16 C15 C14 119.4(7) . . ?
 C16 C15 H15 120.3 . . ?
 C15 C16 H16 120.9 . . ?
 C15 C16 C17 118.1(7) . . ?
 C17 C16 H16 120.9 . . ?
 N1 C17 C16 123.1(7) . . ?
 N1 C17 H17 118.4 . . ?
 C16 C17 H17 118.4 . . ?
 N4 C18 H18 118.6 . . ?
 N4 C18 C19 122.7(7) . . ?
 C19 C18 H18 118.6 . . ?
 C18 C19 H19 120.4 . . ?
 C20 C19 C18 119.1(8) . . ?
 C20 C19 H19 120.4 . . ?
 C19 C20 H20 120.1 . . ?
 C19 C20 C21 119.7(8) . . ?
 C21 C20 H20 120.1 . . ?
 C20 C21 H21 120.6 . . ?
 C22 C21 C20 118.9(7) . . ?
 C22 C21 H21 120.6 . . ?
 N4 C22 C21 122.1(6) . . ?
 N4 C22 C23 114.2(6) . . ?
 C21 C22 C23 123.7(6) . . ?
 N5 C23 C22 112.5(5) . . ?
 N5 C23 C24 120.8(6) . . ?
 C24 C23 C22 126.6(6) . . ?
 C23 C24 H24 119.8 . . ?
 C23 C24 C25 120.5(6) . . ?
 C25 C24 H24 119.8 . . ?
 C24 C25 C26 117.1(6) . . ?
 C24 C25 C38 122.9(6) . . ?
 C26 C25 C38 120.0(6) . . ?
 C25 C26 H26 119.7 . . ?
 C27 C26 C25 120.6(6) . . ?
 C27 C26 H26 119.7 . . ?
 N5 C27 C26 120.8(6) . . ?
 N5 C27 C28 113.1(5) . . ?
 C26 C27 C28 126.1(6) . . ?
 N6 C28 C27 113.9(6) . . ?
 N6 C28 C29 121.1(6) . . ?
 C29 C28 C27 125.0(6) . . ?
 C28 C29 H29 120.4 . . ?
 C30 C29 C28 119.3(7) . . ?
 C30 C29 H29 120.4 . . ?
 C29 C30 H30 120.3 . . ?
 C31 C30 C29 119.4(7) . . ?
 C31 C30 H30 120.3 . . ?
 C30 C31 H31 120.6 . . ?
 C32 C31 C30 118.9(7) . . ?
 C32 C31 H31 120.6 . . ?
 N6 C32 C31 122.8(7) . . ?
 N6 C32 H32 118.6 . . ?
 C31 C32 H32 118.6 . . ?
 N2 C33 C10 114.0(5) . . ?
 N2 C33 C34 122.1(6) . . ?
 C34 C33 C10 123.8(6) . . ?
 C33 C34 H34 120.3 . . ?
 C33 C34 C35 119.4(6) . . ?
 C35 C34 H34 120.3 . . ?
 C34 C35 H35 120.7 . . ?
 C36 C35 C34 118.7(7) . . ?
 C36 C35 H35 120.7 . . ?
 C35 C36 H36 120.5 . . ?
 C37 C36 C35 119.0(7) . . ?
 C37 C36 H36 120.5 . . ?
 N2 C37 C36 123.4(6) . . ?
 N2 C37 H37 118.3 . . ?
 C36 C37 H37 118.3 . . ?
 C39 C38 C25 120.9(6) . . ?
 C43 C38 C25 122.1(6) . . ?
 C43 C38 C39 117.0(6) . . ?
 C38 C39 H39 119.2 . . ?
 C40 C39 C38 121.6(7) . . ?
 C40 C39 H39 119.2 . . ?
 C39 C40 H40 119.5 . . ?
 C39 C40 C41 121.0(7) . . ?
 C41 C40 H40 119.5 . . ?
 C40 C41 C44 119.7(7) . . ?
 C42 C41 C40 118.5(6) . . ?
 C42 C41 C44 121.7(7) . . ?
 C41 C42 H42 119.8 . . ?
 C41 C42 C43 120.4(7) . . ?
 C43 C42 H42 119.8 . . ?
 C38 C43 C42 121.3(7) . . ?
 C38 C43 H43 119.3 . . ?
 C42 C43 H43 119.3 . . ?
 O4 C44 Pb2 62.8(4) . . ?
 O4 C44 C41 118.1(7) . . ?
 O5 C44 Pb2 59.4(4) . . ?
 O5 C44 O4 122.0(7) . . ?
 O5 C44 C41 119.8(7) . . ?
 C41 C44 Pb2 171.6(5) . . ?
 O1 C45 N7 128.4(14) . . ?
 O1 C45 H45 115.8 . . ?
 N7 C45 H45 115.8 . . ?
 N7 C46 H46A 109.5 . . ?
 N7 C46 H46B 109.5 . . ?
 N7 C46 H46C 109.5 . . ?
 H46A C46 H46B 109.5 . . ?
 H46A C46 H46C 109.5 . . ?
 H46B C46 H46C 109.5 . . ?
 N7 C47 H47A 109.5 . . ?
 N7 C47 H47B 109.5 . . ?
 N7 C47 H47C 109.5 . . ?
 H47A C47 H47B 109.5 . . ?
 H47A C47 H47C 109.5 . . ?
 H47B C47 H47C 109.5 . . ?

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 C45 N7 -179.5(8) . . . . ?
 Pb1 O2 C1 O3 8.0(8) . . . . ?
 Pb1 O2 C1 C2 -170.9(6) . . . . ?
 Pb1 O3 C1 O2 -8.3(8) . . . . ?
 Pb1 O3 C1 C2 170.7(6) . . . . ?
 Pb2 O4 C44 O5 6.2(8) . . . . ?
 Pb2 O4 C44 C41 -170.5(6) . . . . ?
 Pb2 O5 C44 O4 -6.4(8) . . . . ?
 Pb2 O5 C44 C41 170.3(6) . . . . ?
 Co1 N1 C13 C11 2.6(7) . . . . ?
 Co1 N1 C13 C14 -176.2(5) . . . . ?
 Co1 N1 C17 C16 176.9(5) . . . . ?
 Co1 N2 C33 C10 -9.9(7) . . . . ?
 Co1 N2 C33 C34 166.7(6) . . . . ?
 Co1 N2 C37 C36 -164.0(6) . . . . ?
 Co1 N3 C10 C9 -179.1(5) . . . . ?
 Co1 N3 C10 C33 0.5(7) . . . . ?
 Co1 N3 C11 C12 -179.8(5) . . . . ?
 Co1 N3 C11 C13 2.1(7) . . . . ?
 Co1 N4 C18 C19 -167.6(6) . . . . ?
 Co1 N4 C22 C21 169.1(6) . . . . ?
 Co1 N4 C22 C23 -9.4(7) . . . . ?
 Co1 N5 C23 C22 -4.5(7) . . . . ?
 Co1 N5 C23 C24 177.6(5) . . . . ?
 Co1 N5 C27 C26 -176.4(5) . . . . ?
 Co1 N5 C27 C28 5.0(7) . . . . ?
 Co1 N6 C28 C27 -7.6(7) . . . . ?
 Co1 N6 C28 C29 173.1(6) . . . . ?
 Co1 N6 C32 C31 -174.1(6) . . . . ?
 O2 C1 C2 C3 -6.7(11) . . . . ?
 O2 C1 C2 C7 174.0(7) . . . . ?
 O3 C1 C2 C3 174.3(7) . . . . ?
 O3 C1 C2 C7 -5.0(11) . . . . ?
 N1 C13 C14 C15 -0.3(11) . . . . ?
 N2 C33 C34 C35 0.0(11) . . . . ?
 N3 C10 C33 N2 6.5(8) . . . . ?
 N3 C10 C33 C34 -170.1(6) . . . . ?
 N3 C11 C12 C8 -1.4(10) . . . . ?
 N3 C11 C13 N1 -3.0(8) . . . . ?
 N3 C11 C13 C14 175.7(6) . . . . ?
 N4 C18 C19 C20 0.0(13) . . . . ?
 N4 C22 C23 N5 9.1(8) . . . . ?
 N4 C22 C23 C24 -173.1(6) . . . . ?
 N5 C23 C24 C25 -1.4(10) . . . . ?
 N5 C27 C28 N6 2.2(8) . . . . ?
 N5 C27 C28 C29 -178.6(7) . . . . ?
 N6 C28 C29 C30 2.4(12) . . . . ?
 C1 C2 C3 C4 179.4(7) . . . . ?
 C1 C2 C7 C6 -179.3(7) . . . . ?
 C2 C3 C4 C5 -0.4(11) . . . . ?
 C3 C2 C7 C6 1.4(11) . . . . ?
 C3 C4 C5 C6 2.0(11) . . . . ?
 C3 C4 C5 C8 -179.8(6) . . . . ?
 C4 C5 C6 C7 -1.9(11) . . . . ?
 C4 C5 C8 C9 -32.4(10) . . . . ?
 C4 C5 C8 C12 149.0(7) . . . . ?
 C5 C6 C7 C2 0.2(11) . . . . ?
 C5 C8 C9 C10 -175.2(6) . . . . ?
 C5 C8 C12 C11 176.3(6) . . . . ?
 C6 C5 C8 C9 145.8(7) . . . . ?
 C6 C5 C8 C12 -32.8(10) . . . . ?
 C7 C2 C3 C4 -1.3(11) . . . . ?
 C8 C5 C6 C7 179.9(7) . . . . ?
 C8 C9 C10 N3 -0.9(10) . . . . ?
 C8 C9 C10 C33 179.6(6) . . . . ?
 C9 C8 C12 C11 -2.4(10) . . . . ?
 C9 C10 C33 N2 -173.9(6) . . . . ?
 C9 C10 C33 C34 9.5(11) . . . . ?
 C10 N3 C11 C12 4.1(9) . . . . ?
 C10 N3 C11 C13 -174.0(6) . . . . ?
 C10 C33 C34 C35 176.3(7) . . . . ?
 C11 N3 C10 C9 -2.9(9) . . . . ?
 C11 N3 C10 C33 176.7(6) . . . . ?
 C11 C13 C14 C15 -179.0(7) . . . . ?
 C12 C8 C9 C10 3.5(10) . . . . ?
 C12 C11 C13 N1 179.0(6) . . . . ?
 C12 C11 C13 C14 -2.3(11) . . . . ?
 C13 N1 C17 C16 -0.6(10) . . . . ?
 C13 C11 C12 C8 176.5(6) . . . . ?
 C13 C14 C15 C16 -2.1(12) . . . . ?
 C14 C15 C16 C17 3.1(12) . . . . ?
 C15 C16 C17 N1 -1.8(11) . . . . ?
 C17 N1 C13 C11 -179.5(6) . . . . ?
 C17 N1 C13 C14 1.7(10) . . . . ?
 C18 N4 C22 C21 -1.3(10) . . . . ?
 C18 N4 C22 C23 -179.8(6) . . . . ?
 C18 C19 C20 C21 -1.1(14) . . . . ?
 C19 C20 C21 C22 1.0(13) . . . . ?
 C20 C21 C22 N4 0.2(12) . . . . ?
 C20 C21 C22 C23 178.6(7) . . . . ?
 C21 C22 C23 N5 -169.4(7) . . . . ?
 C21 C22 C23 C24 8.3(11) . . . . ?
 C22 N4 C18 C19 1.2(11) . . . . ?
 C22 C23 C24 C25 -178.9(6) . . . . ?
 C23 N5 C27 C26 0.0(10) . . . . ?
 C23 N5 C27 C28 -178.6(6) . . . . ?
 C23 C24 C25 C26 0.2(10) . . . . ?
 C23 C24 C25 C38 179.0(6) . . . . ?
 C24 C25 C26 C27 1.0(10) . . . . ?
 C24 C25 C38 C39 -168.8(7) . . . . ?
 C24 C25 C38 C43 11.0(11) . . . . ?
 C25 C26 C27 N5 -1.2(10) . . . . ?
 C25 C26 C27 C28 177.3(6) . . . . ?
 C25 C38 C39 C40 -177.3(7) . . . . ?
 C25 C38 C43 C42 178.2(7) . . . . ?
 C26 C25 C38 C39 9.9(10) . . . . ?
 C26 C25 C38 C43 -170.3(7) . . . . ?
 C26 C27 C28 N6 -176.3(7) . . . . ?
 C26 C27 C28 C29 2.9(12) . . . . ?
 C27 N5 C23 C22 179.1(6) . . . . ?
 C27 N5 C23 C24 1.3(9) . . . . ?
 C27 C28 C29 C30 -176.7(7) . . . . ?
 C28 N6 C32 C31 0.8(11) . . . . ?
 C28 C29 C30 C31 -0.7(13) . . . . ?
 C29 C30 C31 C32 -1.0(13) . . . . ?
 C30 C31 C32 N6 0.9(13) . . . . ?
 C32 N6 C28 C27 176.8(6) . . . . ?
 C32 N6 C28 C29 -2.5(10) . . . . ?
 C33 N2 C37 C36 1.7(11) . . . . ?
 C33 C34 C35 C36 0.5(12) . . . . ?
 C34 C35 C36 C37 0.0(12) . . . . ?
 C35 C36 C37 N2 -1.2(12) . . . . ?
 C37 N2 C33 C10 -177.8(6) . . . . ?
 C37 N2 C33 C34 -1.1(10) . . . . ?
 C38 C25 C26 C27 -177.8(6) . . . . ?
 C38 C39 C40 C41 -0.2(12) . . . . ?
 C39 C38 C43 C42 -2.0(12) . . . . ?
 C39 C40 C41 C42 -3.4(11) . . . . ?
 C39 C40 C41 C44 176.2(7) . . . . ?
 C40 C41 C42 C43 4.3(12) . . . . ?
 C40 C41 C44 O4 -8.6(11) . . . . ?
 C40 C41 C44 O5 174.6(7) . . . . ?
 C41 C42 C43 C38 -1.6(13) . . . . ?
 C42 C41 C44 O4 171.0(7) . . . . ?
 C42 C41 C44 O5 -5.8(11) . . . . ?
 C43 C38 C39 C40 2.9(11) . . . . ?
 C44 C41 C42 C43 -175.4(7) . . . . ?
 C46 N7 C45 O1 4(2) . . . . ?
 C47 N7 C45 O1 175.5(12) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
#===end
data_TJU-60(I)-Ni(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           'C47 H35 I3 N7 Ni O5 Pb2, I'
_chemical_formula_sum              'C47 H35 I4 N7 Ni O5 Pb2'
_chemical_formula_weight           1758.51
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'I' 'I' -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ni' 'Ni' 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     12.094(3)
_cell_length_b                     12.656(3)
_cell_length_c                     16.868(4)
_cell_angle_alpha                  84.788(7)
_cell_angle_beta                   88.519(7)
_cell_angle_gamma                  82.676(7)
_cell_volume                       2549.9(9)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9815
_cell_measurement_temperature      289.00
_cell_measurement_theta_max        23.30
_cell_measurement_theta_min        2.80
_shelx_estimated_absorpt_T_max     0.332
_shelx_estimated_absorpt_T_min     0.332
_exptl_absorpt_coefficient_mu      9.424
_exptl_absorpt_correction_T_max    0.7449
_exptl_absorpt_correction_T_min    0.5801
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0833 before and 0.0595 after correction. 
The Ratio of minimum to maximum transmission is 0.7788. 
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      2.290
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1620
_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    0.1079
_diffrn_reflns_av_unetI/netI       0.0407
_diffrn_reflns_Laue_measured_fraction_full  0.996
_diffrn_reflns_Laue_measured_fraction_max  0.996
_diffrn_reflns_limit_h_max         13
_diffrn_reflns_limit_h_min         -13
_diffrn_reflns_limit_k_max         14
_diffrn_reflns_limit_k_min         -14
_diffrn_reflns_limit_l_max         18
_diffrn_reflns_limit_l_min         -18
_diffrn_reflns_number              60217
_diffrn_reflns_point_group_measured_fraction_full  0.996
_diffrn_reflns_point_group_measured_fraction_max  0.996
_diffrn_reflns_theta_full          23.317
_diffrn_reflns_theta_max           23.317
_diffrn_reflns_theta_min           2.592
_diffrn_ambient_temperature        289.00
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.996
_diffrn_measured_fraction_theta_max  0.996
_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                  5979
_reflns_number_total               7348
_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           1.633
_refine_diff_density_min           -2.270
_refine_diff_density_rms           0.173
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.037
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       601
_refine_ls_number_reflns           7348
_refine_ls_number_restraints       615
_refine_ls_R_factor_all            0.0619
_refine_ls_R_factor_gt             0.0481
_refine_ls_restrained_S_all        1.009
_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+50.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1055
_refine_ls_wR_factor_ref           0.1128
_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(Pb2) = Uanis(Pb1)
3. Others
 Sof(Pb2)=1-FVAR(1)
 Sof(Pb1)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13),
 C15(H15), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C39(H39),
 C41(H41), C42(H42), C43(H43), C44(H44), C47(H47)
4.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C45(H45A,H45B,H45C)
;
_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
 Pb3 Pb 0.16353(5) 1.58980(4) 0.23911(3) 0.05420(16) Uani 1 1 d . U . . .
 I1 I 0.59534(9) -0.13162(8) 1.30471(6) 0.0732(3) Uani 1 1 d . U . . .
 I3 I 0.04910(13) 1.55010(12) 0.09656(9) 0.1108(5) Uani 1 1 d . U . . .
 I4 I 0.40211(9) 1.62233(9) 0.16576(6) 0.0796(3) Uani 1 1 d . U . . .
 Ni1 Ni 0.28043(11) 0.67482(10) 0.70096(8) 0.0320(3) Uani 1 1 d . U . . .
 O1 O 0.3932(8) -0.0620(6) 1.1188(5) 0.056(2) Uani 1 1 d . U . . .
 O2 O 0.1633(10) -0.1426(11) 1.1692(8) 0.101(3) Uani 1 1 d . U . . .
 O3 O 0.0908(9) 1.4458(7) 0.3289(6) 0.070(2) Uani 1 1 d . U . . .
 O4 O 0.2491(8) 1.4056(7) 0.2657(6) 0.069(2) Uani 1 1 d . U . . .
 O5 O 0.3323(8) 0.0423(7) 1.2129(5) 0.061(2) Uani 1 1 d . U . . .
 N1 N 0.2899(7) 0.5548(6) 0.7869(5) 0.0318(16) Uani 1 1 d . U . . .
 N2 N 0.2625(7) 0.8028(6) 0.6226(5) 0.0330(16) Uani 1 1 d . U . . .
 N3 N 0.0358(17) -0.1379(14) 1.0794(11) 0.113(4) Uani 1 1 d . U . . .
 N4 N 0.1233(8) 0.7505(7) 0.7334(5) 0.0375(17) Uani 1 1 d . U . . .
 N5 N 0.4272(7) 0.6520(7) 0.6297(5) 0.0372(17) Uani 1 1 d . U . . .
 N6 N 0.3486(8) 0.7422(7) 0.7961(5) 0.0364(17) Uani 1 1 d . U . . .
 N7 N 0.2165(7) 0.5552(7) 0.6439(5) 0.0354(17) Uani 1 1 d . U . . .
 C1 C 0.2563(9) 0.4623(8) 0.7718(6) 0.0334(19) Uani 1 1 d . U . . .
 C2 C 0.1321(10) 0.4807(10) 0.5392(7) 0.047(2) Uani 1 1 d . U . . .
 H2 H 0.106872 0.488408 0.487132 0.056 Uiso 1 1 calc R U . . .
 C3 C -0.0698(11) 0.8740(11) 0.7730(8) 0.059(3) Uani 1 1 d . U . . .
 H3 H -0.135216 0.915835 0.786673 0.071 Uiso 1 1 calc R U . . .
 C4 C 0.3238(9) 0.5701(8) 0.8595(6) 0.0321(18) Uani 1 1 d . U . . .
 C5 C 0.2902(11) 1.2091(9) 0.3610(8) 0.054(3) Uani 1 1 d . U . . .
 H5 H 0.346275 1.226299 0.325208 0.065 Uiso 1 1 calc R U . . .
 C6 C 0.2626(9) 0.3775(8) 0.8303(6) 0.037(2) Uani 1 1 d . U . . .
 H6 H 0.240755 0.312608 0.819173 0.044 Uiso 1 1 calc R U . . .
 C7 C 0.0534(10) 0.7157(10) 0.7890(7) 0.048(2) Uani 1 1 d . U . . .
 H7 H 0.071093 0.647387 0.814283 0.057 Uiso 1 1 calc R U . . .
 C8 C 0.2106(9) 0.4625(8) 0.6906(6) 0.0361(19) Uani 1 1 d . U . . .
 C9 C 0.1085(11) 1.2473(9) 0.4146(7) 0.050(2) Uani 1 1 d . U . . .
 H9 H 0.041052 1.291563 0.415726 0.060 Uiso 1 1 calc R U . . .
 C10 C 0.3297(10) 0.9088(8) 0.5132(6) 0.040(2) Uani 1 1 d . U . . .
 H10 H 0.383715 0.917773 0.473775 0.048 Uiso 1 1 calc R U . . .
 C11 C 0.1340(19) -0.1481(16) 1.1049(13) 0.107(4) Uani 1 1 d . U . . .
 H11 H 0.190323 -0.161816 1.067277 0.129 Uiso 1 1 calc R U . . .
 C12 C 0.3393(9) 0.8169(8) 0.5662(6) 0.0341(19) Uani 1 1 d . U . . .
 C13 C 0.3449(10) 0.1946(8) 0.9444(7) 0.043(2) Uani 1 1 d . U . . .
 H13 H 0.356948 0.183691 0.890961 0.052 Uiso 1 1 calc R U . . .
 C14 C 0.3427(10) 0.1237(8) 1.0810(7) 0.042(2) Uani 1 1 d . U . . .
 C15 C 0.1653(10) 0.3794(9) 0.6639(7) 0.046(2) Uani 1 1 d . U . . .
 H15 H 0.161866 0.317160 0.697219 0.055 Uiso 1 1 calc R U . . .
 C16 C 0.3012(9) 0.3888(8) 0.9050(6) 0.036(2) Uani 1 1 d . U . . .
 C17 C 0.1741(12) 1.3831(10) 0.3159(8) 0.056(2) Uani 1 1 d . U . . .
 C18 C 0.2388(10) 0.9868(8) 0.5199(6) 0.038(2) Uani 1 1 d . U . . .
 C19 C 0.1933(11) 1.2762(9) 0.3642(7) 0.047(2) Uani 1 1 d . U . . .
 C20 C 0.3506(9) 0.6793(8) 0.8662(6) 0.0346(19) Uani 1 1 d . U . . .
 C21 C 0.1228(11) 1.1539(9) 0.4631(7) 0.050(2) Uani 1 1 d . U . . .
 H21 H 0.064405 1.135283 0.496274 0.060 Uiso 1 1 calc R U . . .
 C22 C 0.3144(10) 0.2256(8) 1.1047(7) 0.042(2) Uani 1 1 d . U . . .
 H22 H 0.304307 0.235758 1.158416 0.051 Uiso 1 1 calc R U . . .
 C23 C 0.008(2) -0.157(2) 1.0005(14) 0.155(7) Uani 1 1 d . U . . .
 H23A H -0.043522 -0.098449 0.978406 0.233 Uiso 1 1 calc R U . . .
 H23B H -0.025333 -0.222017 1.002149 0.233 Uiso 1 1 calc R U . . .
 H23C H 0.074537 -0.163311 0.968007 0.233 Uiso 1 1 calc R U . . .
 C24 C 0.3298(9) 0.4887(8) 0.9207(6) 0.035(2) Uani 1 1 d . U . . .
 H24 H 0.352343 0.500260 0.971164 0.042 Uiso 1 1 calc R U . . .
 C25 C 0.1779(9) 0.5617(9) 0.5702(6) 0.040(2) Uani 1 1 d . U . . .
 H25 H 0.182269 0.624586 0.537775 0.048 Uiso 1 1 calc R U . . .
 C26 C 0.3731(10) 0.7183(9) 0.9364(7) 0.044(2) Uani 1 1 d . U . . .
 H26 H 0.374791 0.673604 0.983394 0.053 Uiso 1 1 calc R U . . .
 C27 C 0.5055(10) 0.5672(9) 0.6331(7) 0.044(2) Uani 1 1 d . U . . .
 H27 H 0.504988 0.516403 0.676450 0.053 Uiso 1 1 calc R U . . .
 C28 C 0.2233(10) 1.0863(8) 0.4636(7) 0.041(2) Uani 1 1 d . U . . .
 C29 C 0.3580(10) 0.1084(9) 1.0018(7) 0.045(2) Uani 1 1 d . U . . .
 H29 H 0.377274 0.039683 0.986467 0.054 Uiso 1 1 calc R U . . .
 C30 C 0.0956(9) 0.8499(8) 0.6947(6) 0.038(2) Uani 1 1 d . U . . .
 C31 C -0.0428(11) 0.7750(10) 0.8111(8) 0.057(3) Uani 1 1 d . U . . .
 H31 H -0.088774 0.748456 0.851096 0.068 Uiso 1 1 calc R U . . .
 C32 C 0.3689(10) 0.8427(8) 0.7983(7) 0.043(2) Uani 1 1 d . U . . .
 H32 H 0.368967 0.885816 0.750643 0.051 Uiso 1 1 calc R U . . .
 C33 C 0.1620(10) 0.9707(8) 0.5809(6) 0.040(2) Uani 1 1 d . U . . .
 H33 H 0.102286 1.023069 0.588511 0.048 Uiso 1 1 calc R U . . .
 C34 C 0.3012(10) 0.3126(9) 1.0479(6) 0.041(2) Uani 1 1 d . U . . .
 H34 H 0.283811 0.381236 1.063868 0.049 Uiso 1 1 calc R U . . .
 C35 C 0.3930(11) 0.8213(9) 0.9385(7) 0.051(2) Uani 1 1 d . U . . .
 H35 H 0.408141 0.847761 0.986200 0.061 Uiso 1 1 calc R U . . .
 C36 C 0.3138(10) 0.2976(8) 0.9670(6) 0.038(2) Uani 1 1 d . U . . .
 C37 C 0.5871(11) 0.5516(10) 0.5751(8) 0.054(3) Uani 1 1 d . U . . .
 H37 H 0.640443 0.491650 0.579496 0.065 Uiso 1 1 calc R U . . .
 C38 C 0.4293(9) 0.7258(9) 0.5664(6) 0.038(2) Uani 1 1 d . U . . .
 C39 C 0.5089(10) 0.7142(10) 0.5063(7) 0.051(3) Uani 1 1 d . U . . .
 H39 H 0.509255 0.765265 0.463084 0.061 Uiso 1 1 calc R U . . .
 C40 C 0.1741(9) 0.8776(8) 0.6301(6) 0.0350(19) Uani 1 1 d . U . . .
 C41 C 0.1242(10) 0.3869(10) 0.5876(7) 0.050(2) Uani 1 1 d . U . . .
 H41 H 0.092296 0.330898 0.569212 0.060 Uiso 1 1 calc R U . . .
 C42 C 0.3899(11) 0.8861(9) 0.8671(7) 0.050(2) Uani 1 1 d . U . . .
 H42 H 0.401839 0.957363 0.866105 0.060 Uiso 1 1 calc R U . . .
 C43 C 0.5879(11) 0.6246(10) 0.5123(8) 0.058(3) Uani 1 1 d . U . . .
 H43 H 0.641975 0.615002 0.472447 0.070 Uiso 1 1 calc R U . . .
 C44 C 0.3059(11) 1.1149(9) 0.4110(7) 0.052(3) Uani 1 1 d . U . . .
 H44 H 0.373159 1.070495 0.408965 0.062 Uiso 1 1 calc R U . . .
 C45 C -0.057(2) -0.124(2) 1.1300(16) 0.139(6) Uani 1 1 d . U . . .
 H45A H -0.114439 -0.161422 1.112295 0.209 Uiso 1 1 calc R U . . .
 H45B H -0.083460 -0.049215 1.129511 0.209 Uiso 1 1 calc R U . . .
 H45C H -0.035971 -0.151818 1.183137 0.209 Uiso 1 1 calc R U . . .
 C46 C 0.3566(11) 0.0281(9) 1.1423(7) 0.051(2) Uani 1 1 d . U . . .
 C47 C -0.0009(10) 0.9121(10) 0.7147(7) 0.052(3) Uani 1 1 d . U . . .
 H47 H -0.019189 0.979824 0.688685 0.062 Uiso 1 1 calc R U . . .
 Pb1 Pb 0.35726(8) -0.15603(5) 1.24669(7) 0.0516(3) Uani 0.957(4) 1 d . U P A
 1
 Pb2 Pb 0.3886(18) -0.1406(13) 1.2781(15) 0.0516(3) Uani 0.043(4) 1 d . U P A
 2
 I2 I 0.14809(12) -0.22113(10) 1.38469(7) 0.0909(4) Uani 1 1 d . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Pb3 I3 2.9186(16) . ?
 Pb3 I4 3.1703(13) . ?
 Pb3 O3 2.495(8) . ?
 Pb3 O4 2.434(9) . ?
 Pb3 C17 2.801(12) . ?
 I1 Pb1 3.1258(18) . ?
 I1 Pb2 2.57(3) . ?
 I4 Pb1 3.2087(18) 1_574 ?
 Ni1 N1 1.996(8) . ?
 Ni1 N2 1.989(8) . ?
 Ni1 N4 2.099(9) . ?
 Ni1 N5 2.121(9) . ?
 Ni1 N6 2.117(9) . ?
 Ni1 N7 2.101(9) . ?
 O1 C46 1.264(14) . ?
 O1 Pb1 2.425(7) . ?
 O2 C11 1.16(2) . ?
 O2 Pb1 2.694(12) . ?
 O3 C17 1.229(15) . ?
 O4 C17 1.266(15) . ?
 O5 C46 1.243(14) . ?
 O5 Pb1 2.504(8) . ?
 O5 Pb2 2.491(16) . ?
 N1 C1 1.335(13) . ?
 N1 C4 1.339(13) . ?
 N2 C12 1.328(13) . ?
 N2 C40 1.347(13) . ?
 N3 C11 1.26(2) . ?
 N3 C23 1.43(3) . ?
 N3 C45 1.39(3) . ?
 N4 C7 1.330(14) . ?
 N4 C30 1.369(13) . ?
 N5 C27 1.336(14) . ?
 N5 C38 1.355(13) . ?
 N6 C20 1.362(13) . ?
 N6 C32 1.330(13) . ?
 N7 C8 1.361(13) . ?
 N7 C25 1.332(13) . ?
 C1 C6 1.387(14) . ?
 C1 C8 1.490(15) . ?
 C2 H2 0.9300 . ?
 C2 C25 1.374(16) . ?
 C2 C41 1.390(17) . ?
 C3 H3 0.9300 . ?
 C3 C31 1.359(17) . ?
 C3 C47 1.367(17) . ?
 C4 C20 1.475(14) . ?
 C4 C24 1.387(14) . ?
 C5 H5 0.9300 . ?
 C5 C19 1.359(17) . ?
 C5 C44 1.392(16) . ?
 C6 H6 0.9300 . ?
 C6 C16 1.381(15) . ?
 C7 H7 0.9300 . ?
 C7 C31 1.365(17) . ?
 C8 C15 1.362(15) . ?
 C9 H9 0.9300 . ?
 C9 C19 1.380(17) . ?
 C9 C21 1.369(15) . ?
 C10 H10 0.9300 . ?
 C10 C12 1.395(14) . ?
 C10 C18 1.391(16) . ?
 C11 H11 0.9300 . ?
 C12 C38 1.480(15) . ?
 C13 H13 0.9300 . ?
 C13 C29 1.387(14) . ?
 C13 C36 1.394(15) . ?
 C14 C22 1.384(16) . ?
 C14 C29 1.371(16) . ?
 C14 C46 1.514(14) . ?
 C15 H15 0.9300 . ?
 C15 C41 1.381(16) . ?
 C16 C24 1.402(15) . ?
 C16 C36 1.481(14) . ?
 C17 C19 1.509(16) . ?
 C18 C28 1.502(14) . ?
 C18 C33 1.387(15) . ?
 C20 C26 1.370(15) . ?
 C21 H21 0.9300 . ?
 C21 C28 1.394(17) . ?
 C22 H22 0.9300 . ?
 C22 C34 1.387(14) . ?
 C23 H23A 0.9600 . ?
 C23 H23B 0.9600 . ?
 C23 H23C 0.9600 . ?
 C24 H24 0.9300 . ?
 C25 H25 0.9300 . ?
 C26 H26 0.9300 . ?
 C26 C35 1.359(16) . ?
 C27 H27 0.9300 . ?
 C27 C37 1.380(17) . ?
 C28 C44 1.379(16) . ?
 C29 H29 0.9300 . ?
 C30 C40 1.474(15) . ?
 C30 C47 1.374(16) . ?
 C31 H31 0.9300 . ?
 C32 H32 0.9300 . ?
 C32 C42 1.371(16) . ?
 C33 H33 0.9300 . ?
 C33 C40 1.372(14) . ?
 C34 H34 0.9300 . ?
 C34 C36 1.397(15) . ?
 C35 H35 0.9300 . ?
 C35 C42 1.393(16) . ?
 C37 H37 0.9300 . ?
 C37 C43 1.342(17) . ?
 C38 C39 1.384(16) . ?
 C39 H39 0.9300 . ?
 C39 C43 1.385(17) . ?
 C41 H41 0.9300 . ?
 C42 H42 0.9300 . ?
 C43 H43 0.9300 . ?
 C44 H44 0.9300 . ?
 C45 H45A 0.9600 . ?
 C45 H45B 0.9600 . ?
 C45 H45C 0.9600 . ?
 C46 Pb1 2.789(11) . ?
 C47 H47 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
 I3 Pb3 I4 100.28(4) . . ?
 O3 Pb3 I3 96.3(3) . . ?
 O3 Pb3 I4 133.8(2) . . ?
 O3 Pb3 C17 26.0(3) . . ?
 O4 Pb3 I3 94.7(3) . . ?
 O4 Pb3 I4 82.9(2) . . ?
 O4 Pb3 O3 52.8(3) . . ?
 O4 Pb3 C17 26.8(3) . . ?
 C17 Pb3 I3 97.5(3) . . ?
 C17 Pb3 I4 108.6(3) . . ?
 Pb3 I4 Pb1 83.00(3) . 1_574 ?
 N1 Ni1 N4 97.1(3) . . ?
 N1 Ni1 N5 107.3(3) . . ?
 N1 Ni1 N6 77.6(3) . . ?
 N1 Ni1 N7 78.4(3) . . ?
 N2 Ni1 N1 174.6(4) . . ?
 N2 Ni1 N4 78.3(3) . . ?
 N2 Ni1 N5 77.5(3) . . ?
 N2 Ni1 N6 99.3(3) . . ?
 N2 Ni1 N7 104.7(3) . . ?
 N4 Ni1 N5 155.6(3) . . ?
 N4 Ni1 N6 88.2(4) . . ?
 N4 Ni1 N7 94.6(3) . . ?
 N6 Ni1 N5 98.2(4) . . ?
 N7 Ni1 N5 89.0(3) . . ?
 N7 Ni1 N6 156.0(3) . . ?
 C46 O1 Pb1 92.8(7) . . ?
 C11 O2 Pb1 137.9(16) . . ?
 C17 O3 Pb3 91.0(8) . . ?
 C17 O4 Pb3 93.0(8) . . ?
 C46 O5 Pb1 89.7(7) . . ?
 C46 O5 Pb2 100.7(9) . . ?
 C1 N1 Ni1 118.9(7) . . ?
 C1 N1 C4 121.2(8) . . ?
 C4 N1 Ni1 119.8(7) . . ?
 C12 N2 Ni1 120.6(7) . . ?
 C12 N2 C40 120.5(8) . . ?
 C40 N2 Ni1 118.8(7) . . ?
 C11 N3 C23 124(2) . . ?
 C11 N3 C45 122(2) . . ?
 C45 N3 C23 113(2) . . ?
 C7 N4 Ni1 127.6(8) . . ?
 C7 N4 C30 118.2(10) . . ?
 C30 N4 Ni1 114.1(7) . . ?
 C27 N5 Ni1 127.7(7) . . ?
 C27 N5 C38 117.9(10) . . ?
 C38 N5 Ni1 113.5(7) . . ?
 C20 N6 Ni1 113.7(7) . . ?
 C32 N6 Ni1 127.3(7) . . ?
 C32 N6 C20 117.7(9) . . ?
 C8 N7 Ni1 114.5(7) . . ?
 C25 N7 Ni1 127.8(7) . . ?
 C25 N7 C8 117.6(9) . . ?
 N1 C1 C6 120.1(10) . . ?
 N1 C1 C8 114.3(9) . . ?
 C6 C1 C8 125.6(10) . . ?
 C25 C2 H2 120.8 . . ?
 C25 C2 C41 118.4(11) . . ?
 C41 C2 H2 120.8 . . ?
 C31 C3 H3 120.0 . . ?
 C31 C3 C47 120.0(12) . . ?
 C47 C3 H3 120.0 . . ?
 N1 C4 C20 113.5(8) . . ?
 N1 C4 C24 121.1(9) . . ?
 C24 C4 C20 125.4(10) . . ?
 C19 C5 H5 119.8 . . ?
 C19 C5 C44 120.4(12) . . ?
 C44 C5 H5 119.8 . . ?
 C1 C6 H6 119.8 . . ?
 C16 C6 C1 120.3(10) . . ?
 C16 C6 H6 119.8 . . ?
 N4 C7 H7 118.3 . . ?
 N4 C7 C31 123.4(11) . . ?
 C31 C7 H7 118.3 . . ?
 N7 C8 C1 113.9(9) . . ?
 N7 C8 C15 121.7(10) . . ?
 C15 C8 C1 124.5(10) . . ?
 C19 C9 H9 119.7 . . ?
 C21 C9 H9 119.7 . . ?
 C21 C9 C19 120.6(12) . . ?
 C12 C10 H10 120.3 . . ?
 C18 C10 H10 120.3 . . ?
 C18 C10 C12 119.5(10) . . ?
 O2 C11 N3 129(3) . . ?
 O2 C11 H11 115.7 . . ?
 N3 C11 H11 115.7 . . ?
 N2 C12 C10 120.9(10) . . ?
 N2 C12 C38 112.8(9) . . ?
 C10 C12 C38 126.3(10) . . ?
 C29 C13 H13 120.0 . . ?
 C29 C13 C36 120.0(11) . . ?
 C36 C13 H13 120.0 . . ?
 C22 C14 C46 120.2(10) . . ?
 C29 C14 C22 120.3(10) . . ?
 C29 C14 C46 119.5(10) . . ?
 C8 C15 H15 119.8 . . ?
 C8 C15 C41 120.5(11) . . ?
 C41 C15 H15 119.8 . . ?
 C6 C16 C24 118.4(9) . . ?
 C6 C16 C36 121.1(10) . . ?
 C24 C16 C36 120.5(10) . . ?
 O3 C17 Pb3 63.0(6) . . ?
 O3 C17 O4 122.9(11) . . ?
 O3 C17 C19 119.7(12) . . ?
 O4 C17 Pb3 60.2(6) . . ?
 O4 C17 C19 117.2(12) . . ?
 C19 C17 Pb3 171.6(10) . . ?
 C10 C18 C28 121.7(10) . . ?
 C33 C18 C10 118.0(9) . . ?
 C33 C18 C28 120.3(10) . . ?
 C5 C19 C9 119.2(11) . . ?
 C5 C19 C17 123.0(12) . . ?
 C9 C19 C17 117.8(11) . . ?
 N6 C20 C4 114.6(9) . . ?
 N6 C20 C26 121.1(9) . . ?
 C26 C20 C4 124.3(9) . . ?
 C9 C21 H21 119.4 . . ?
 C9 C21 C28 121.1(12) . . ?
 C28 C21 H21 119.4 . . ?
 C14 C22 H22 120.1 . . ?
 C14 C22 C34 119.7(11) . . ?
 C34 C22 H22 120.1 . . ?
 N3 C23 H23A 109.5 . . ?
 N3 C23 H23B 109.5 . . ?
 N3 C23 H23C 109.5 . . ?
 H23A C23 H23B 109.5 . . ?
 H23A C23 H23C 109.5 . . ?
 H23B C23 H23C 109.5 . . ?
 C4 C24 C16 118.7(10) . . ?
 C4 C24 H24 120.7 . . ?
 C16 C24 H24 120.7 . . ?
 N7 C25 C2 123.7(10) . . ?
 N7 C25 H25 118.1 . . ?
 C2 C25 H25 118.1 . . ?
 C20 C26 H26 119.5 . . ?
 C35 C26 C20 121.0(11) . . ?
 C35 C26 H26 119.5 . . ?
 N5 C27 H27 118.5 . . ?
 N5 C27 C37 123.0(11) . . ?
 C37 C27 H27 118.5 . . ?
 C21 C28 C18 120.2(10) . . ?
 C44 C28 C18 122.4(11) . . ?
 C44 C28 C21 117.4(10) . . ?
 C13 C29 H29 119.7 . . ?
 C14 C29 C13 120.6(11) . . ?
 C14 C29 H29 119.7 . . ?
 N4 C30 C40 113.9(9) . . ?
 N4 C30 C47 120.3(10) . . ?
 C47 C30 C40 125.7(10) . . ?
 C3 C31 C7 118.3(12) . . ?
 C3 C31 H31 120.8 . . ?
 C7 C31 H31 120.8 . . ?
 N6 C32 H32 118.3 . . ?
 N6 C32 C42 123.5(10) . . ?
 C42 C32 H32 118.3 . . ?
 C18 C33 H33 120.0 . . ?
 C40 C33 C18 120.0(10) . . ?
 C40 C33 H33 120.0 . . ?
 C22 C34 H34 119.8 . . ?
 C22 C34 C36 120.4(10) . . ?
 C36 C34 H34 119.8 . . ?
 C26 C35 H35 121.0 . . ?
 C26 C35 C42 118.0(11) . . ?
 C42 C35 H35 121.0 . . ?
 C13 C36 C16 119.3(10) . . ?
 C13 C36 C34 118.9(9) . . ?
 C34 C36 C16 121.7(10) . . ?
 C27 C37 H37 120.7 . . ?
 C43 C37 C27 118.7(11) . . ?
 C43 C37 H37 120.7 . . ?
 N5 C38 C12 114.9(9) . . ?
 N5 C38 C39 121.7(10) . . ?
 C39 C38 C12 123.4(10) . . ?
 C38 C39 H39 120.8 . . ?
 C38 C39 C43 118.3(11) . . ?
 C43 C39 H39 120.8 . . ?
 N2 C40 C30 114.1(8) . . ?
 N2 C40 C33 121.1(10) . . ?
 C33 C40 C30 124.8(10) . . ?
 C2 C41 H41 121.0 . . ?
 C15 C41 C2 118.1(11) . . ?
 C15 C41 H41 121.0 . . ?
 C32 C42 C35 118.7(11) . . ?
 C32 C42 H42 120.7 . . ?
 C35 C42 H42 120.7 . . ?
 C37 C43 C39 120.4(12) . . ?
 C37 C43 H43 119.8 . . ?
 C39 C43 H43 119.8 . . ?
 C5 C44 H44 119.5 . . ?
 C28 C44 C5 121.1(12) . . ?
 C28 C44 H44 119.5 . . ?
 N3 C45 H45A 109.5 . . ?
 N3 C45 H45B 109.5 . . ?
 N3 C45 H45C 109.5 . . ?
 H45A C45 H45B 109.5 . . ?
 H45A C45 H45C 109.5 . . ?
 H45B C45 H45C 109.5 . . ?
 O1 C46 C14 118.0(11) . . ?
 O1 C46 Pb1 60.2(6) . . ?
 O5 C46 O1 123.5(10) . . ?
 O5 C46 C14 118.5(11) . . ?
 O5 C46 Pb1 63.9(6) . . ?
 C14 C46 Pb1 172.5(10) . . ?
 C3 C47 C30 119.7(11) . . ?
 C3 C47 H47 120.1 . . ?
 C30 C47 H47 120.1 . . ?
 I1 Pb1 I4 101.65(4) . 1_536 ?
 O1 Pb1 I1 91.1(2) . . ?
 O1 Pb1 I4 89.1(2) . 1_536 ?
 O1 Pb1 O2 75.8(3) . . ?
 O1 Pb1 O5 53.2(3) . . ?
 O1 Pb1 C46 26.9(3) . . ?
 O2 Pb1 I1 166.5(3) . . ?
 O2 Pb1 I4 81.6(3) . 1_536 ?
 O2 Pb1 C46 75.9(4) . . ?
 O5 Pb1 I1 87.0(2) . . ?
 O5 Pb1 I4 141.7(2) . 1_536 ?
 O5 Pb1 O2 82.7(4) . . ?
 O5 Pb1 C46 26.5(3) . . ?
 C46 Pb1 I1 91.0(3) . . ?
 C46 Pb1 I4 115.4(3) . 1_536 ?
 O5 Pb2 I1 100.8(7) . . ?

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
 Pb3 O3 C17 O4 -5.4(15) . . . . ?
 Pb3 O3 C17 C19 171.0(11) . . . . ?
 Pb3 O4 C17 O3 5.5(15) . . . . ?
 Pb3 O4 C17 C19 -170.9(10) . . . . ?
 Ni1 N1 C1 C6 179.7(8) . . . . ?
 Ni1 N1 C1 C8 -2.2(12) . . . . ?
 Ni1 N1 C4 C20 0.1(12) . . . . ?
 Ni1 N1 C4 C24 179.1(8) . . . . ?
 Ni1 N2 C12 C10 -177.1(8) . . . . ?
 Ni1 N2 C12 C38 4.2(12) . . . . ?
 Ni1 N2 C40 C30 -4.1(12) . . . . ?
 Ni1 N2 C40 C33 175.5(8) . . . . ?
 Ni1 N4 C7 C31 173.7(10) . . . . ?
 Ni1 N4 C30 C40 8.3(12) . . . . ?
 Ni1 N4 C30 C47 -174.8(9) . . . . ?
 Ni1 N5 C27 C37 167.9(10) . . . . ?
 Ni1 N5 C38 C12 9.4(12) . . . . ?
 Ni1 N5 C38 C39 -169.3(9) . . . . ?
 Ni1 N6 C20 C4 10.1(12) . . . . ?
 Ni1 N6 C20 C26 -168.2(9) . . . . ?
 Ni1 N6 C32 C42 165.2(10) . . . . ?
 Ni1 N7 C8 C1 -3.1(12) . . . . ?
 Ni1 N7 C8 C15 176.2(9) . . . . ?
 Ni1 N7 C25 C2 -176.4(8) . . . . ?
 O3 C17 C19 C5 -170.6(13) . . . . ?
 O3 C17 C19 C9 8(2) . . . . ?
 O4 C17 C19 C5 6(2) . . . . ?
 O4 C17 C19 C9 -175.2(12) . . . . ?
 N1 C1 C6 C16 1.5(16) . . . . ?
 N1 C1 C8 N7 3.5(14) . . . . ?
 N1 C1 C8 C15 -175.8(11) . . . . ?
 N1 C4 C20 N6 -7.0(14) . . . . ?
 N1 C4 C20 C26 171.3(11) . . . . ?
 N1 C4 C24 C16 1.0(16) . . . . ?
 N2 C12 C38 N5 -9.0(14) . . . . ?
 N2 C12 C38 C39 169.7(11) . . . . ?
 N4 C7 C31 C3 1(2) . . . . ?
 N4 C30 C40 N2 -3.1(14) . . . . ?
 N4 C30 C40 C33 177.3(11) . . . . ?
 N4 C30 C47 C3 -0.5(19) . . . . ?
 N5 C27 C37 C43 0(2) . . . . ?
 N5 C38 C39 C43 -0.3(19) . . . . ?
 N6 C20 C26 C35 0.7(18) . . . . ?
 N6 C32 C42 C35 2(2) . . . . ?
 N7 C8 C15 C41 0.4(18) . . . . ?
 C1 N1 C4 C20 -176.1(9) . . . . ?
 C1 N1 C4 C24 2.8(16) . . . . ?
 C1 C6 C16 C24 2.2(16) . . . . ?
 C1 C6 C16 C36 -176.9(10) . . . . ?
 C1 C8 C15 C41 179.6(11) . . . . ?
 C4 N1 C1 C6 -4.0(16) . . . . ?
 C4 N1 C1 C8 174.1(9) . . . . ?
 C4 C20 C26 C35 -177.5(11) . . . . ?
 C6 C1 C8 N7 -178.6(10) . . . . ?
 C6 C1 C8 C15 2.2(18) . . . . ?
 C6 C16 C24 C4 -3.4(16) . . . . ?
 C6 C16 C36 C13 34.0(17) . . . . ?
 C6 C16 C36 C34 -149.6(12) . . . . ?
 C7 N4 C30 C40 -175.6(10) . . . . ?
 C7 N4 C30 C47 1.3(17) . . . . ?
 C8 N7 C25 C2 0.5(16) . . . . ?
 C8 C1 C6 C16 -176.4(10) . . . . ?
 C8 C15 C41 C2 0.8(19) . . . . ?
 C9 C21 C28 C18 177.2(11) . . . . ?
 C9 C21 C28 C44 -2.7(19) . . . . ?
 C10 C12 C38 N5 172.4(11) . . . . ?
 C10 C12 C38 C39 -8.9(18) . . . . ?
 C10 C18 C28 C21 169.1(11) . . . . ?
 C10 C18 C28 C44 -11.0(18) . . . . ?
 C10 C18 C33 C40 -3.2(17) . . . . ?
 C12 N2 C40 C30 179.4(10) . . . . ?
 C12 N2 C40 C33 -1.1(16) . . . . ?
 C12 C10 C18 C28 -178.9(10) . . . . ?
 C12 C10 C18 C33 1.5(16) . . . . ?
 C12 C38 C39 C43 -178.9(12) . . . . ?
 C14 C22 C34 C36 1.4(18) . . . . ?
 C18 C10 C12 N2 0.4(16) . . . . ?
 C18 C10 C12 C38 178.8(10) . . . . ?
 C18 C28 C44 C5 -178.3(12) . . . . ?
 C18 C33 C40 N2 3.0(17) . . . . ?
 C18 C33 C40 C30 -177.5(11) . . . . ?
 C19 C5 C44 C28 1(2) . . . . ?
 C19 C9 C21 C28 1(2) . . . . ?
 C20 N6 C32 C42 -1.1(17) . . . . ?
 C20 C4 C24 C16 179.8(10) . . . . ?
 C20 C26 C35 C42 -0.1(19) . . . . ?
 C21 C9 C19 C5 2.3(19) . . . . ?
 C21 C9 C19 C17 -176.6(12) . . . . ?
 C21 C28 C44 C5 1.6(19) . . . . ?
 C22 C14 C29 C13 -0.2(19) . . . . ?
 C22 C14 C46 O1 -173.1(12) . . . . ?
 C22 C14 C46 O5 6.3(19) . . . . ?
 C22 C34 C36 C13 -3.0(18) . . . . ?
 C22 C34 C36 C16 -179.4(11) . . . . ?
 C23 N3 C11 O2 -173(2) . . . . ?
 C24 C4 C20 N6 174.1(10) . . . . ?
 C24 C4 C20 C26 -7.6(18) . . . . ?
 C24 C16 C36 C13 -145.2(11) . . . . ?
 C24 C16 C36 C34 31.2(17) . . . . ?
 C25 N7 C8 C1 179.6(9) . . . . ?
 C25 N7 C8 C15 -1.1(16) . . . . ?
 C25 C2 C41 C15 -1.3(18) . . . . ?
 C26 C35 C42 C32 -1.1(19) . . . . ?
 C27 N5 C38 C12 179.4(10) . . . . ?
 C27 N5 C38 C39 0.6(17) . . . . ?
 C27 C37 C43 C39 1(2) . . . . ?
 C28 C18 C33 C40 177.3(10) . . . . ?
 C29 C13 C36 C16 179.4(11) . . . . ?
 C29 C13 C36 C34 2.9(18) . . . . ?
 C29 C14 C22 C34 0.2(19) . . . . ?
 C29 C14 C46 O1 7.2(19) . . . . ?
 C29 C14 C46 O5 -173.4(12) . . . . ?
 C30 N4 C7 C31 -1.8(18) . . . . ?
 C31 C3 C47 C30 0(2) . . . . ?
 C32 N6 C20 C4 178.2(10) . . . . ?
 C32 N6 C20 C26 -0.2(16) . . . . ?
 C33 C18 C28 C21 -11.3(17) . . . . ?
 C33 C18 C28 C44 168.6(12) . . . . ?
 C36 C13 C29 C14 -1.3(19) . . . . ?
 C36 C16 C24 C4 175.8(10) . . . . ?
 C38 N5 C27 C37 -0.4(17) . . . . ?
 C38 C39 C43 C37 0(2) . . . . ?
 C40 N2 C12 C10 -0.6(16) . . . . ?
 C40 N2 C12 C38 -179.3(9) . . . . ?
 C40 C30 C47 C3 176.1(12) . . . . ?
 C41 C2 C25 N7 0.7(18) . . . . ?
 C44 C5 C19 C9 -3(2) . . . . ?
 C44 C5 C19 C17 175.6(12) . . . . ?
 C45 N3 C11 O2 -4(4) . . . . ?
 C46 C14 C22 C34 -179.5(11) . . . . ?
 C46 C14 C29 C13 179.5(11) . . . . ?
 C47 C3 C31 C7 0(2) . . . . ?
 C47 C30 C40 N2 -179.8(11) . . . . ?
 C47 C30 C40 C33 0.6(19) . . . . ?
 Pb1 O1 C46 O5 9.0(15) . . . . ?
 Pb1 O1 C46 C14 -171.7(10) . . . . ?
 Pb1 O2 C11 N3 -179.0(14) . . . . ?
 Pb1 O5 C46 O1 -8.7(14) . . . . ?
 Pb1 O5 C46 C14 172.0(11) . . . . ?
 Pb2 O5 C46 O1 3.5(17) . . . . ?
 Pb2 O5 C46 C14 -175.8(12) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
#===end
data_TJU-60(I)-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       '2019/1'
_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. (2008). Acta Cryst. A64, 112-122. 
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C47 H35 Fe I3 N7 O5 Pb2, I'
_chemical_formula_sum              'C47 H35 Fe I4 N7 O5 Pb2'
_chemical_formula_weight           1755.65
_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'
 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'I' 'I' -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     12.295(3)
_cell_length_b                     12.487(3)
_cell_length_c                     16.692(4)
_cell_angle_alpha                  85.561(8)
_cell_angle_beta                   87.022(9)
_cell_angle_gamma                  81.497(9)
_cell_volume                       2524.8(11)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      1228
_cell_measurement_temperature      278.00
_cell_measurement_theta_max        18.63
_cell_measurement_theta_min        2.52
_shelx_estimated_absorpt_T_max     0.332
_shelx_estimated_absorpt_T_min     0.332
_exptl_absorpt_coefficient_mu      9.432
_exptl_absorpt_correction_T_max    0.7455
_exptl_absorpt_correction_T_min    0.3778
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1229 before and 0.0664 after correction. 
The Ratio of minimum to maximum transmission is 0.5068. 
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      2.309
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1616
_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    0.2305
_diffrn_reflns_av_unetI/netI       0.0771
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         14
_diffrn_reflns_limit_k_min         -14
_diffrn_reflns_limit_l_max         19
_diffrn_reflns_limit_l_min         -19
_diffrn_reflns_number              79660
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          24.707
_diffrn_reflns_theta_max           24.707
_diffrn_reflns_theta_min           2.588
_diffrn_ambient_temperature        278.00
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.999
_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                  5859
_reflns_number_total               8602
_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    'XL  (Sheldrick, 2008)'
_computing_structure_solution      'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max           1.428
_refine_diff_density_min           -2.067
_refine_diff_density_rms           0.195
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.071
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       597
_refine_ls_number_reflns           8602
_refine_ls_number_restraints       631
_refine_ls_R_factor_all            0.0923
_refine_ls_R_factor_gt             0.0573
_refine_ls_restrained_S_all        1.052
_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+30.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1171
_refine_ls_wR_factor_ref           0.1326
_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:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C12(H12), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C30(H30), C32(H32), C35(H35), C36(H36), C37(H37),
 C38(H38), C40(H40), C41(H41), C43(H43), C44(H44), C46(H46)
3.b Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C)
;
_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 1.14875(5) 1.15857(4) 0.25499(3) 0.05803(17) Uani 1 1 d . U . . .
 Pb2 Pb 1.33411(5) -0.58542(4) 1.25970(3) 0.06114(18) Uani 1 1 d . U . . .
 I0B I 1.45191(12) -0.55384(11) 1.40272(9) 0.1022(4) Uani 1 1 d . U . . .
 I05 I 0.91912(9) 1.13636(9) 0.18814(6) 0.0726(3) Uani 1 1 d . U . . .
 I07 I 1.10253(9) 1.38458(10) 0.34310(6) 0.0826(3) Uani 1 1 d . U . . .
 Fe1 Fe 1.22378(13) 0.32773(12) 0.79792(9) 0.0359(4) Uani 1 1 d . U . . .
 O1 O 1.3382(10) 1.1382(12) 0.3314(8) 0.104(3) Uani 1 1 d . U . . .
 O2 O 1.1745(7) 0.9610(7) 0.2893(5) 0.060(2) Uani 1 1 d . U . . .
 O3 O 1.1082(8) 1.0673(7) 0.3858(5) 0.064(2) Uani 1 1 d . U . . .
 O4 O 1.4083(9) -0.4404(7) 1.1696(6) 0.073(3) Uani 1 1 d . U . . .
 O5 O 1.2500(8) -0.3975(7) 1.2356(6) 0.068(2) Uani 1 1 d . U . . .
 N1 N 1.4611(18) 1.1361(16) 0.4225(11) 0.123(4) Uani 1 1 d . U . . .
 N2 N 1.2113(7) 0.4447(7) 0.7184(5) 0.0351(16) Uani 1 1 d . U . . .
 N3 N 1.1587(8) 0.2598(7) 0.7123(5) 0.0380(17) Uani 1 1 d . U . . .
 N4 N 1.3710(8) 0.2590(7) 0.7618(5) 0.0391(17) Uani 1 1 d . U . . .
 N5 N 1.2404(7) 0.2062(7) 0.8713(5) 0.0354(16) Uani 1 1 d . U . . .
 N6 N 1.0836(8) 0.3598(7) 0.8626(5) 0.0402(17) Uani 1 1 d . U . . .
 N7 N 1.2861(7) 0.4338(7) 0.8558(5) 0.0385(16) Uani 1 1 d . U . . .
 C1 C 1.1479(11) 0.9753(11) 0.3619(8) 0.058(2) Uani 1 1 d . U . . .
 C2 C 1.1637(10) 0.8804(10) 0.4228(7) 0.048(2) Uani 1 1 d . U . . .
 C3 C 1.1494(11) 0.8957(10) 0.5028(7) 0.053(3) Uani 1 1 d . U . . .
 H3 H 1.130476 0.966044 0.518700 0.063 Uiso 1 1 calc R U . . .
 C4 C 1.1622(11) 0.8103(9) 0.5613(7) 0.048(2) Uani 1 1 d . U . . .
 H4 H 1.152370 0.823310 0.615472 0.058 Uiso 1 1 calc R U . . .
 C5 C 1.1900(10) 0.7041(9) 0.5378(7) 0.044(2) Uani 1 1 d . U . . .
 C6 C 1.2049(10) 0.6886(10) 0.4556(7) 0.046(2) Uani 1 1 d . U . . .
 H6 H 1.224787 0.618781 0.438974 0.055 Uiso 1 1 calc R U . . .
 C7 C 1.1907(10) 0.7754(10) 0.3987(7) 0.047(2) Uani 1 1 d . U . . .
 H7 H 1.199175 0.763519 0.344249 0.057 Uiso 1 1 calc R U . . .
 C8 C 1.2036(10) 0.6122(9) 0.6007(7) 0.041(2) Uani 1 1 d . U . . .
 C9 C 1.2402(9) 0.6237(9) 0.6752(7) 0.041(2) Uani 1 1 d . U . . .
 H9 H 1.260669 0.689438 0.686700 0.049 Uiso 1 1 calc R U . . .
 C10 C 1.2470(9) 0.5379(9) 0.7337(7) 0.0379(19) Uani 1 1 d . U . . .
 C11 C 1.1773(9) 0.4299(8) 0.6451(6) 0.0356(19) Uani 1 1 d . U . . .
 C12 C 1.1735(9) 0.5123(9) 0.5843(7) 0.041(2) Uani 1 1 d . U . . .
 H12 H 1.151455 0.501595 0.533394 0.049 Uiso 1 1 calc R U . . .
 C13 C 1.2907(9) 0.5328(9) 0.8137(7) 0.0395(19) Uani 1 1 d . U . . .
 C14 C 1.3339(10) 0.6143(10) 0.8458(7) 0.047(2) Uani 1 1 d . U . . .
 H14 H 1.334811 0.680636 0.816465 0.057 Uiso 1 1 calc R U . . .
 C15 C 1.3763(10) 0.5978(10) 0.9221(7) 0.049(2) Uani 1 1 d . U . . .
 H15 H 1.409863 0.650821 0.943156 0.059 Uiso 1 1 calc R U . . .
 C16 C 1.3673(10) 0.5008(10) 0.9658(7) 0.049(2) Uani 1 1 d . U . . .
 H16 H 1.390340 0.489573 1.018404 0.059 Uiso 1 1 calc R U . . .
 C17 C 1.3245(9) 0.4215(10) 0.9315(7) 0.044(2) Uani 1 1 d . U . . .
 H17 H 1.321458 0.355761 0.961242 0.053 Uiso 1 1 calc R U . . .
 C19 C 1.1341(10) 0.1584(9) 0.7141(7) 0.044(2) Uani 1 1 d . U . . .
 H19 H 1.140086 0.115273 0.762083 0.053 Uiso 1 1 calc R U . . .
 C20 C 1.0999(11) 0.1157(10) 0.6469(7) 0.050(2) Uani 1 1 d . U . . .
 H20 H 1.083156 0.045225 0.650319 0.061 Uiso 1 1 calc R U . . .
 C21 C 1.0910(11) 0.1783(10) 0.5749(8) 0.053(2) Uani 1 1 d . U . . .
 H21 H 1.069643 0.150532 0.529016 0.063 Uiso 1 1 calc R U . . .
 C22 C 1.1147(10) 0.2833(10) 0.5730(7) 0.047(2) Uani 1 1 d . U . . .
 H22 H 1.108819 0.327422 0.525452 0.056 Uiso 1 1 calc R U . . .
 C23 C 1.1467(9) 0.3221(9) 0.6407(6) 0.0385(19) Uani 1 1 d . U . . .
 C24 C 1.4396(10) 0.2974(10) 0.7040(7) 0.047(2) Uani 1 1 d . U . . .
 H24 H 1.418536 0.365477 0.678276 0.056 Uiso 1 1 calc R U . . .
 C25 C 1.5373(10) 0.2405(10) 0.6823(7) 0.053(3) Uani 1 1 d . U . . .
 H25 H 1.582184 0.269934 0.642607 0.063 Uiso 1 1 calc R U . . .
 C26 C 1.5707(11) 0.1394(11) 0.7186(8) 0.057(3) Uani 1 1 d . U . . .
 H26 H 1.637710 0.099578 0.703619 0.069 Uiso 1 1 calc R U . . .
 C27 C 1.5029(10) 0.0986(10) 0.7774(7) 0.052(3) Uani 1 1 d . U . . .
 H27 H 1.523584 0.030196 0.802871 0.062 Uiso 1 1 calc R U . . .
 C28 C 1.4050(10) 0.1587(9) 0.7984(7) 0.041(2) Uani 1 1 d . U . . .
 C29 C 1.3267(10) 0.1295(9) 0.8657(7) 0.041(2) Uani 1 1 d . U . . .
 C30 C 1.3397(10) 0.0359(9) 0.9151(6) 0.043(2) Uani 1 1 d . U . . .
 H30 H 1.400711 -0.016537 0.907498 0.051 Uiso 1 1 calc R U . . .
 C31 C 1.2602(10) 0.0191(9) 0.9778(7) 0.042(2) Uani 1 1 d . U . . .
 C32 C 1.1707(10) 0.1023(9) 0.9833(7) 0.044(2) Uani 1 1 d . U . . .
 H32 H 1.116862 0.096308 1.023992 0.052 Uiso 1 1 calc R U . . .
 C33 C 1.1606(9) 0.1929(9) 0.9298(6) 0.038(2) Uani 1 1 d . U . . .
 C34 C 1.0734(10) 0.2849(9) 0.9257(7) 0.042(2) Uani 1 1 d . U . . .
 C35 C 0.9855(11) 0.3015(11) 0.9819(8) 0.057(3) Uani 1 1 d . U . . .
 H35 H 0.978408 0.250731 1.024975 0.068 Uiso 1 1 calc R U . . .
 C36 C 0.9096(12) 0.3934(11) 0.9729(8) 0.063(3) Uani 1 1 d . U . . .
 H36 H 0.851801 0.406297 1.010732 0.075 Uiso 1 1 calc R U . . .
 C37 C 0.9193(11) 0.4665(11) 0.9079(8) 0.057(3) Uani 1 1 d . U . . .
 H37 H 0.866718 0.527537 0.899721 0.069 Uiso 1 1 calc R U . . .
 C38 C 1.0086(10) 0.4470(10) 0.8551(7) 0.047(2) Uani 1 1 d . U . . .
 H38 H 1.016629 0.497716 0.812126 0.057 Uiso 1 1 calc R U . . .
 C39 C 1.2756(10) -0.0764(9) 1.0342(7) 0.045(2) Uani 1 1 d . U . . .
 C40 C 1.3766(11) -0.1445(10) 1.0370(7) 0.050(2) Uani 1 1 d . U . . .
 H40 H 1.435816 -0.125246 1.005060 0.060 Uiso 1 1 calc R U . . .
 C41 C 1.3908(11) -0.2381(10) 1.0852(7) 0.049(2) Uani 1 1 d . U . . .
 H41 H 1.458906 -0.281964 1.084579 0.059 Uiso 1 1 calc R U . . .
 C42 C 1.3058(11) -0.2694(9) 1.1351(7) 0.046(2) Uani 1 1 d . U . . .
 C43 C 1.2082(11) -0.2017(10) 1.1364(7) 0.054(3) Uani 1 1 d . U . . .
 H43 H 1.151560 -0.219414 1.171841 0.065 Uiso 1 1 calc R U . . .
 C44 C 1.1906(11) -0.1064(10) 1.0860(7) 0.056(3) Uani 1 1 d . U . . .
 H44 H 1.122296 -0.062922 1.087051 0.067 Uiso 1 1 calc R U . . .
 C45 C 1.3239(12) -0.3754(11) 1.1839(8) 0.059(2) Uani 1 1 d . U . . .
 C46 C 1.364(2) 1.1488(19) 0.3948(14) 0.117(4) Uani 1 1 d . U . . .
 H46 H 1.307223 1.169618 0.431555 0.141 Uiso 1 1 calc R U . . .
 C47 C 1.553(2) 1.119(2) 0.3710(17) 0.155(7) Uani 1 1 d . U . . .
 H47A H 1.543183 1.066741 0.334059 0.232 Uiso 1 1 calc R U . . .
 H47B H 1.616917 1.093311 0.401639 0.232 Uiso 1 1 calc R U . . .
 H47C H 1.563395 1.186558 0.341501 0.232 Uiso 1 1 calc R U . . .
 C48 C 1.484(3) 1.158(2) 0.5016(15) 0.172(8) Uani 1 1 d . U . . .
 H48A H 1.495551 1.231707 0.502282 0.258 Uiso 1 1 calc R U . . .
 H48B H 1.548173 1.110282 0.518846 0.258 Uiso 1 1 calc R U . . .
 H48C H 1.422128 1.145223 0.537235 0.258 Uiso 1 1 calc R U . . .
 I2 I 1.36052(11) -0.78487(9) 1.11815(6) 0.0840(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
 Pb1 I05 3.1464(14) . ?
 Pb1 I07 3.2454(16) . ?
 Pb1 O1 2.684(13) . ?
 Pb1 O2 2.466(9) . ?
 Pb1 O3 2.447(8) . ?
 Pb1 C1 2.792(12) . ?
 Pb2 I0B 2.9370(17) . ?
 Pb2 I07 3.1636(14) 1_536 ?
 Pb2 O4 2.509(8) . ?
 Pb2 O5 2.432(9) . ?
 Pb2 C45 2.811(13) . ?
 Fe1 N2 1.890(8) . ?
 Fe1 N3 1.977(9) . ?
 Fe1 N4 1.971(9) . ?
 Fe1 N5 1.868(8) . ?
 Fe1 N6 1.992(9) . ?
 Fe1 N7 1.961(9) . ?
 O1 C46 1.15(2) . ?
 O2 C1 1.257(15) . ?
 O3 C1 1.267(16) . ?
 O4 C45 1.244(16) . ?
 O5 C45 1.265(15) . ?
 N1 C46 1.28(3) . ?
 N1 C47 1.39(3) . ?
 N1 C48 1.42(3) . ?
 N2 C10 1.349(13) . ?
 N2 C11 1.348(14) . ?
 N3 C19 1.342(13) . ?
 N3 C23 1.377(13) . ?
 N4 C24 1.354(13) . ?
 N4 C28 1.367(14) . ?
 N5 C29 1.325(14) . ?
 N5 C33 1.367(13) . ?
 N6 C34 1.367(13) . ?
 N6 C38 1.321(15) . ?
 N7 C13 1.381(13) . ?
 N7 C17 1.362(14) . ?
 C1 C2 1.497(17) . ?
 C2 C3 1.362(16) . ?
 C2 C7 1.389(17) . ?
 C3 H3 0.9300 . ?
 C3 C4 1.386(16) . ?
 C4 H4 0.9300 . ?
 C4 C5 1.401(16) . ?
 C5 C6 1.399(16) . ?
 C5 C8 1.491(15) . ?
 C6 H6 0.9300 . ?
 C6 C7 1.381(16) . ?
 C7 H7 0.9300 . ?
 C8 C9 1.368(16) . ?
 C8 C12 1.402(15) . ?
 C9 H9 0.9300 . ?
 C9 C10 1.389(15) . ?
 C10 C13 1.460(16) . ?
 C11 C12 1.387(14) . ?
 C11 C23 1.459(14) . ?
 C12 H12 0.9300 . ?
 C13 C14 1.369(16) . ?
 C14 H14 0.9300 . ?
 C14 C15 1.391(17) . ?
 C15 H15 0.9300 . ?
 C15 C16 1.381(17) . ?
 C16 H16 0.9300 . ?
 C16 C17 1.363(16) . ?
 C17 H17 0.9300 . ?
 C19 H19 0.9300 . ?
 C19 C20 1.388(16) . ?
 C20 H20 0.9300 . ?
 C20 C21 1.382(17) . ?
 C21 H21 0.9300 . ?
 C21 C22 1.382(16) . ?
 C22 H22 0.9300 . ?
 C22 C23 1.362(16) . ?
 C24 H24 0.9300 . ?
 C24 C25 1.349(16) . ?
 C25 H25 0.9300 . ?
 C25 C26 1.371(17) . ?
 C26 H26 0.9300 . ?
 C26 C27 1.372(16) . ?
 C27 H27 0.9300 . ?
 C27 C28 1.367(16) . ?
 C28 C29 1.499(14) . ?
 C29 C30 1.371(15) . ?
 C30 H30 0.9300 . ?
 C30 C31 1.421(15) . ?
 C31 C32 1.402(17) . ?
 C31 C39 1.455(15) . ?
 C32 H32 0.9300 . ?
 C32 C33 1.381(15) . ?
 C33 C34 1.451(16) . ?
 C34 C35 1.397(16) . ?
 C35 H35 0.9300 . ?
 C35 C36 1.371(19) . ?
 C36 H36 0.9300 . ?
 C36 C37 1.375(18) . ?
 C37 H37 0.9300 . ?
 C37 C38 1.377(16) . ?
 C38 H38 0.9300 . ?
 C39 C40 1.398(17) . ?
 C39 C44 1.398(16) . ?
 C40 H40 0.9300 . ?
 C40 C41 1.361(16) . ?
 C41 H41 0.9300 . ?
 C41 C42 1.384(16) . ?
 C42 C43 1.362(18) . ?
 C42 C45 1.494(17) . ?
 C43 H43 0.9300 . ?
 C43 C44 1.400(17) . ?
 C44 H44 0.9300 . ?
 C46 H46 0.9300 . ?
 C47 H47A 0.9600 . ?
 C47 H47B 0.9600 . ?
 C47 H47C 0.9600 . ?
 C48 H48A 0.9600 . ?
 C48 H48B 0.9600 . ?
 C48 H48C 0.9600 . ?

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
 I05 Pb1 I07 103.78(3) . . ?
 O1 Pb1 I05 167.6(3) . . ?
 O1 Pb1 I07 82.0(3) . . ?
 O1 Pb1 C1 74.5(4) . . ?
 O2 Pb1 I05 88.0(2) . . ?
 O2 Pb1 I07 139.7(2) . . ?
 O2 Pb1 O1 80.7(4) . . ?
 O2 Pb1 C1 26.7(3) . . ?
 O3 Pb1 I05 93.4(2) . . ?
 O3 Pb1 I07 87.0(2) . . ?
 O3 Pb1 O1 75.8(4) . . ?
 O3 Pb1 O2 53.5(3) . . ?
 O3 Pb1 C1 27.0(3) . . ?
 C1 Pb1 I05 93.1(3) . . ?
 C1 Pb1 I07 113.2(3) . . ?
 I0B Pb2 I07 99.10(4) . 1_536 ?
 O4 Pb2 I0B 96.5(3) . . ?
 O4 Pb2 I07 135.4(2) . 1_536 ?
 O4 Pb2 C45 26.3(3) . . ?
 O5 Pb2 I0B 96.7(2) . . ?
 O5 Pb2 I07 83.9(2) . 1_536 ?
 O5 Pb2 O4 52.9(3) . . ?
 O5 Pb2 C45 26.7(3) . . ?
 C45 Pb2 I0B 98.9(3) . . ?
 C45 Pb2 I07 109.6(3) . 1_536 ?
 Pb2 I07 Pb1 81.86(3) 1_574 . ?
 N2 Fe1 N3 80.5(4) . . ?
 N2 Fe1 N4 96.5(4) . . ?
 N2 Fe1 N6 101.8(4) . . ?
 N2 Fe1 N7 80.9(4) . . ?
 N3 Fe1 N6 95.3(4) . . ?
 N4 Fe1 N3 89.4(4) . . ?
 N4 Fe1 N6 161.6(4) . . ?
 N5 Fe1 N2 176.2(4) . . ?
 N5 Fe1 N3 97.0(4) . . ?
 N5 Fe1 N4 80.6(4) . . ?
 N5 Fe1 N6 81.1(4) . . ?
 N5 Fe1 N7 101.5(4) . . ?
 N7 Fe1 N3 161.4(4) . . ?
 N7 Fe1 N4 92.0(4) . . ?
 N7 Fe1 N6 89.2(4) . . ?
 C46 O1 Pb1 136.8(17) . . ?
 C1 O2 Pb1 91.2(8) . . ?
 C1 O3 Pb1 91.9(7) . . ?
 C45 O4 Pb2 90.5(7) . . ?
 C45 O5 Pb2 93.6(8) . . ?
 C46 N1 C47 120(2) . . ?
 C46 N1 C48 124(3) . . ?
 C47 N1 C48 115(2) . . ?
 C10 N2 Fe1 119.1(7) . . ?
 C11 N2 Fe1 119.4(7) . . ?
 C11 N2 C10 121.1(9) . . ?
 C19 N3 Fe1 127.6(8) . . ?
 C19 N3 C23 117.3(9) . . ?
 C23 N3 Fe1 114.9(7) . . ?
 C24 N4 Fe1 128.0(8) . . ?
 C24 N4 C28 117.0(10) . . ?
 C28 N4 Fe1 114.9(7) . . ?
 C29 N5 Fe1 121.0(7) . . ?
 C29 N5 C33 118.8(9) . . ?
 C33 N5 Fe1 120.1(7) . . ?
 C34 N6 Fe1 112.9(8) . . ?
 C38 N6 Fe1 127.6(8) . . ?
 C38 N6 C34 119.2(10) . . ?
 C13 N7 Fe1 115.1(7) . . ?
 C17 N7 Fe1 128.0(8) . . ?
 C17 N7 C13 116.8(10) . . ?
 O2 C1 Pb1 62.0(6) . . ?
 O2 C1 O3 122.5(11) . . ?
 O2 C1 C2 119.2(12) . . ?
 O3 C1 Pb1 61.1(6) . . ?
 O3 C1 C2 118.3(11) . . ?
 C2 C1 Pb1 171.5(10) . . ?
 C3 C2 C1 120.3(12) . . ?
 C3 C2 C7 119.0(11) . . ?
 C7 C2 C1 120.7(11) . . ?
 C2 C3 H3 118.8 . . ?
 C2 C3 C4 122.3(12) . . ?
 C4 C3 H3 118.8 . . ?
 C3 C4 H4 120.4 . . ?
 C3 C4 C5 119.2(11) . . ?
 C5 C4 H4 120.4 . . ?
 C4 C5 C8 119.2(10) . . ?
 C6 C5 C4 118.3(10) . . ?
 C6 C5 C8 122.5(10) . . ?
 C5 C6 H6 119.4 . . ?
 C7 C6 C5 121.1(11) . . ?
 C7 C6 H6 119.4 . . ?
 C2 C7 H7 120.0 . . ?
 C6 C7 C2 120.0(11) . . ?
 C6 C7 H7 120.0 . . ?
 C9 C8 C5 122.0(10) . . ?
 C9 C8 C12 119.0(10) . . ?
 C12 C8 C5 119.0(10) . . ?
 C8 C9 H9 119.8 . . ?
 C8 C9 C10 120.5(10) . . ?
 C10 C9 H9 119.8 . . ?
 N2 C10 C9 119.7(10) . . ?
 N2 C10 C13 112.3(9) . . ?
 C9 C10 C13 128.0(10) . . ?
 N2 C11 C12 120.6(10) . . ?
 N2 C11 C23 112.2(9) . . ?
 C12 C11 C23 127.1(10) . . ?
 C8 C12 H12 120.6 . . ?
 C11 C12 C8 118.8(10) . . ?
 C11 C12 H12 120.6 . . ?
 N7 C13 C10 112.5(9) . . ?
 C14 C13 N7 121.8(11) . . ?
 C14 C13 C10 125.7(10) . . ?
 C13 C14 H14 120.0 . . ?
 C13 C14 C15 120.0(11) . . ?
 C15 C14 H14 120.0 . . ?
 C14 C15 H15 120.8 . . ?
 C16 C15 C14 118.4(11) . . ?
 C16 C15 H15 120.8 . . ?
 C15 C16 H16 120.2 . . ?
 C17 C16 C15 119.6(12) . . ?
 C17 C16 H16 120.2 . . ?
 N7 C17 C16 123.2(11) . . ?
 N7 C17 H17 118.4 . . ?
 C16 C17 H17 118.4 . . ?
 N3 C19 H19 118.8 . . ?
 N3 C19 C20 122.3(11) . . ?
 C20 C19 H19 118.8 . . ?
 C19 C20 H20 120.1 . . ?
 C21 C20 C19 119.7(11) . . ?
 C21 C20 H20 120.1 . . ?
 C20 C21 H21 120.9 . . ?
 C22 C21 C20 118.2(11) . . ?
 C22 C21 H21 120.9 . . ?
 C21 C22 H22 120.0 . . ?
 C23 C22 C21 120.0(11) . . ?
 C23 C22 H22 120.0 . . ?
 N3 C23 C11 112.7(9) . . ?
 C22 C23 N3 122.5(10) . . ?
 C22 C23 C11 124.8(10) . . ?
 N4 C24 H24 118.8 . . ?
 C25 C24 N4 122.5(11) . . ?
 C25 C24 H24 118.8 . . ?
 C24 C25 H25 119.8 . . ?
 C24 C25 C26 120.4(11) . . ?
 C26 C25 H25 119.8 . . ?
 C25 C26 H26 120.8 . . ?
 C25 C26 C27 118.4(12) . . ?
 C27 C26 H26 120.8 . . ?
 C26 C27 H27 120.1 . . ?
 C28 C27 C26 119.7(12) . . ?
 C28 C27 H27 120.1 . . ?
 N4 C28 C29 111.9(10) . . ?
 C27 C28 N4 122.0(10) . . ?
 C27 C28 C29 126.0(11) . . ?
 N5 C29 C28 111.0(9) . . ?
 N5 C29 C30 123.3(10) . . ?
 C30 C29 C28 125.7(11) . . ?
 C29 C30 H30 120.0 . . ?
 C29 C30 C31 120.1(11) . . ?
 C31 C30 H30 120.0 . . ?
 C30 C31 C39 121.1(11) . . ?
 C32 C31 C30 115.4(10) . . ?
 C32 C31 C39 123.4(10) . . ?
 C31 C32 H32 119.2 . . ?
 C33 C32 C31 121.6(10) . . ?
 C33 C32 H32 119.2 . . ?
 N5 C33 C32 120.7(10) . . ?
 N5 C33 C34 110.4(9) . . ?
 C32 C33 C34 128.9(10) . . ?
 N6 C34 C33 115.3(9) . . ?
 N6 C34 C35 120.2(11) . . ?
 C35 C34 C33 124.5(10) . . ?
 C34 C35 H35 120.4 . . ?
 C36 C35 C34 119.3(12) . . ?
 C36 C35 H35 120.4 . . ?
 C35 C36 H36 120.1 . . ?
 C35 C36 C37 119.9(12) . . ?
 C37 C36 H36 120.1 . . ?
 C36 C37 H37 120.8 . . ?
 C36 C37 C38 118.4(13) . . ?
 C38 C37 H37 120.8 . . ?
 N6 C38 C37 123.1(11) . . ?
 N6 C38 H38 118.5 . . ?
 C37 C38 H38 118.5 . . ?
 C40 C39 C31 120.9(11) . . ?
 C44 C39 C31 122.3(12) . . ?
 C44 C39 C40 116.7(11) . . ?
 C39 C40 H40 119.0 . . ?
 C41 C40 C39 122.0(11) . . ?
 C41 C40 H40 119.0 . . ?
 C40 C41 H41 119.4 . . ?
 C40 C41 C42 121.2(12) . . ?
 C42 C41 H41 119.4 . . ?
 C41 C42 C45 119.2(12) . . ?
 C43 C42 C41 117.9(11) . . ?
 C43 C42 C45 122.8(11) . . ?
 C42 C43 H43 119.1 . . ?
 C42 C43 C44 121.9(12) . . ?
 C44 C43 H43 119.1 . . ?
 C39 C44 C43 120.1(13) . . ?
 C39 C44 H44 120.0 . . ?
 C43 C44 H44 120.0 . . ?
 O4 C45 Pb2 63.2(7) . . ?
 O4 C45 O5 122.6(12) . . ?
 O4 C45 C42 118.8(12) . . ?
 O5 C45 Pb2 59.7(7) . . ?
 O5 C45 C42 118.5(13) . . ?
 C42 C45 Pb2 170.9(10) . . ?
 O1 C46 N1 129(3) . . ?
 O1 C46 H46 115.3 . . ?
 N1 C46 H46 115.3 . . ?
 N1 C47 H47A 109.5 . . ?
 N1 C47 H47B 109.5 . . ?
 N1 C47 H47C 109.5 . . ?
 H47A C47 H47B 109.5 . . ?
 H47A C47 H47C 109.5 . . ?
 H47B C47 H47C 109.5 . . ?
 N1 C48 H48A 109.5 . . ?
 N1 C48 H48B 109.5 . . ?
 N1 C48 H48C 109.5 . . ?
 H48A C48 H48B 109.5 . . ?
 H48A C48 H48C 109.5 . . ?
 H48B C48 H48C 109.5 . . ?

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 C46 N1 -179.6(16) . . . . ?
 Pb1 O2 C1 O3 9.4(14) . . . . ?
 Pb1 O2 C1 C2 -170.4(11) . . . . ?
 Pb1 O3 C1 O2 -9.5(15) . . . . ?
 Pb1 O3 C1 C2 170.3(11) . . . . ?
 Pb2 O4 C45 O5 6.5(15) . . . . ?
 Pb2 O4 C45 C42 -169.9(11) . . . . ?
 Pb2 O5 C45 O4 -6.7(16) . . . . ?
 Pb2 O5 C45 C42 169.7(11) . . . . ?
 Fe1 N2 C10 C9 178.8(8) . . . . ?
 Fe1 N2 C10 C13 -0.6(12) . . . . ?
 Fe1 N2 C11 C12 -176.2(8) . . . . ?
 Fe1 N2 C11 C23 4.2(12) . . . . ?
 Fe1 N3 C19 C20 -172.6(9) . . . . ?
 Fe1 N3 C23 C11 -4.4(12) . . . . ?
 Fe1 N3 C23 C22 172.6(9) . . . . ?
 Fe1 N4 C24 C25 -177.3(10) . . . . ?
 Fe1 N4 C28 C27 177.0(10) . . . . ?
 Fe1 N4 C28 C29 -7.0(12) . . . . ?
 Fe1 N5 C29 C28 3.0(13) . . . . ?
 Fe1 N5 C29 C30 -176.2(9) . . . . ?
 Fe1 N5 C33 C32 178.6(8) . . . . ?
 Fe1 N5 C33 C34 -2.6(12) . . . . ?
 Fe1 N6 C34 C33 -4.9(12) . . . . ?
 Fe1 N6 C34 C35 173.3(9) . . . . ?
 Fe1 N6 C38 C37 -173.5(10) . . . . ?
 Fe1 N7 C13 C10 0.3(12) . . . . ?
 Fe1 N7 C13 C14 -178.9(9) . . . . ?
 Fe1 N7 C17 C16 179.4(9) . . . . ?
 O2 C1 C2 C3 171.3(13) . . . . ?
 O2 C1 C2 C7 -10(2) . . . . ?
 O3 C1 C2 C3 -9(2) . . . . ?
 O3 C1 C2 C7 170.1(13) . . . . ?
 N2 C10 C13 N7 0.2(14) . . . . ?
 N2 C10 C13 C14 179.3(11) . . . . ?
 N2 C11 C12 C8 -1.2(17) . . . . ?
 N2 C11 C23 N3 0.3(14) . . . . ?
 N2 C11 C23 C22 -176.6(11) . . . . ?
 N3 Fe1 N2 C10 -178.7(9) . . . . ?
 N3 Fe1 N2 C11 -5.3(8) . . . . ?
 N3 Fe1 N5 C29 82.8(9) . . . . ?
 N3 Fe1 N5 C33 -94.3(8) . . . . ?
 N3 C19 C20 C21 0(2) . . . . ?
 N4 Fe1 N2 C10 -90.4(8) . . . . ?
 N4 Fe1 N2 C11 83.0(8) . . . . ?
 N4 Fe1 N5 C29 -5.5(9) . . . . ?
 N4 Fe1 N5 C33 177.5(9) . . . . ?
 N4 C24 C25 C26 0(2) . . . . ?
 N4 C28 C29 N5 2.8(14) . . . . ?
 N4 C28 C29 C30 -178.0(11) . . . . ?
 N5 C29 C30 C31 -2.1(18) . . . . ?
 N5 C33 C34 N6 4.9(14) . . . . ?
 N5 C33 C34 C35 -173.3(11) . . . . ?
 N6 Fe1 N2 C10 87.8(8) . . . . ?
 N6 Fe1 N2 C11 -98.8(8) . . . . ?
 N6 Fe1 N5 C29 177.1(9) . . . . ?
 N6 Fe1 N5 C33 0.0(8) . . . . ?
 N6 C34 C35 C36 0.1(19) . . . . ?
 N7 Fe1 N2 C10 0.6(8) . . . . ?
 N7 Fe1 N2 C11 174.0(9) . . . . ?
 N7 Fe1 N5 C29 -95.6(9) . . . . ?
 N7 Fe1 N5 C33 87.4(8) . . . . ?
 N7 C13 C14 C15 1.1(18) . . . . ?
 C1 C2 C3 C4 179.4(13) . . . . ?
 C1 C2 C7 C6 -180.0(12) . . . . ?
 C2 C3 C4 C5 0(2) . . . . ?
 C3 C2 C7 C6 -1.3(19) . . . . ?
 C3 C4 C5 C6 0.6(19) . . . . ?
 C3 C4 C5 C8 -179.9(11) . . . . ?
 C4 C5 C6 C7 -1.2(19) . . . . ?
 C4 C5 C8 C9 -30.9(18) . . . . ?
 C4 C5 C8 C12 146.4(12) . . . . ?
 C5 C6 C7 C2 1.6(19) . . . . ?
 C5 C8 C9 C10 176.9(11) . . . . ?
 C5 C8 C12 C11 -174.5(10) . . . . ?
 C6 C5 C8 C9 148.5(12) . . . . ?
 C6 C5 C8 C12 -34.2(17) . . . . ?
 C7 C2 C3 C4 1(2) . . . . ?
 C8 C5 C6 C7 179.4(11) . . . . ?
 C8 C9 C10 N2 -3.8(17) . . . . ?
 C8 C9 C10 C13 175.4(11) . . . . ?
 C9 C8 C12 C11 2.8(17) . . . . ?
 C9 C10 C13 N7 -179.1(11) . . . . ?
 C9 C10 C13 C14 0(2) . . . . ?
 C10 N2 C11 C12 -2.9(16) . . . . ?
 C10 N2 C11 C23 177.5(10) . . . . ?
 C10 C13 C14 C15 -177.9(11) . . . . ?
 C11 N2 C10 C9 5.5(16) . . . . ?
 C11 N2 C10 C13 -173.9(10) . . . . ?
 C12 C8 C9 C10 -0.3(17) . . . . ?
 C12 C11 C23 N3 -179.2(11) . . . . ?
 C12 C11 C23 C22 3.9(19) . . . . ?
 C13 N7 C17 C16 -0.7(17) . . . . ?
 C13 C14 C15 C16 -4.0(18) . . . . ?
 C14 C15 C16 C17 4.5(18) . . . . ?
 C15 C16 C17 N7 -2.2(18) . . . . ?
 C17 N7 C13 C10 -179.6(10) . . . . ?
 C17 N7 C13 C14 1.3(16) . . . . ?
 C19 N3 C23 C11 -179.1(10) . . . . ?
 C19 N3 C23 C22 -2.1(17) . . . . ?
 C19 C20 C21 C22 -1(2) . . . . ?
 C20 C21 C22 C23 0.5(19) . . . . ?
 C21 C22 C23 N3 1.2(19) . . . . ?
 C21 C22 C23 C11 177.8(11) . . . . ?
 C23 N3 C19 C20 1.3(17) . . . . ?
 C23 C11 C12 C8 178.2(11) . . . . ?
 C24 N4 C28 C27 -0.8(17) . . . . ?
 C24 N4 C28 C29 175.2(10) . . . . ?
 C24 C25 C26 C27 0(2) . . . . ?
 C25 C26 C27 C28 0(2) . . . . ?
 C26 C27 C28 N4 1(2) . . . . ?
 C26 C27 C28 C29 -174.7(12) . . . . ?
 C27 C28 C29 N5 178.6(12) . . . . ?
 C27 C28 C29 C30 -2(2) . . . . ?
 C28 N4 C24 C25 0.2(18) . . . . ?
 C28 C29 C30 C31 178.8(11) . . . . ?
 C29 N5 C33 C32 1.5(16) . . . . ?
 C29 N5 C33 C34 -179.7(10) . . . . ?
 C29 C30 C31 C32 0.9(17) . . . . ?
 C29 C30 C31 C39 -176.1(11) . . . . ?
 C30 C31 C32 C33 1.3(17) . . . . ?
 C30 C31 C39 C40 11.0(18) . . . . ?
 C30 C31 C39 C44 -167.1(12) . . . . ?
 C31 C32 C33 N5 -2.6(18) . . . . ?
 C31 C32 C33 C34 178.8(12) . . . . ?
 C31 C39 C40 C41 -175.4(11) . . . . ?
 C31 C39 C44 C43 177.0(12) . . . . ?
 C32 C31 C39 C40 -165.8(12) . . . . ?
 C32 C31 C39 C44 16.0(19) . . . . ?
 C32 C33 C34 N6 -176.4(11) . . . . ?
 C32 C33 C34 C35 5(2) . . . . ?
 C33 N5 C29 C28 -179.9(9) . . . . ?
 C33 N5 C29 C30 0.9(17) . . . . ?
 C33 C34 C35 C36 178.1(13) . . . . ?
 C34 N6 C38 C37 -0.5(18) . . . . ?
 C34 C35 C36 C37 2(2) . . . . ?
 C35 C36 C37 C38 -3(2) . . . . ?
 C36 C37 C38 N6 2(2) . . . . ?
 C38 N6 C34 C33 -178.9(11) . . . . ?
 C38 N6 C34 C35 -0.7(17) . . . . ?
 C39 C31 C32 C33 178.3(11) . . . . ?
 C39 C40 C41 C42 -1(2) . . . . ?
 C40 C39 C44 C43 -1.2(19) . . . . ?
 C40 C41 C42 C43 -2.0(19) . . . . ?
 C40 C41 C42 C45 177.1(12) . . . . ?
 C41 C42 C43 C44 4(2) . . . . ?
 C41 C42 C45 O4 -11(2) . . . . ?
 C41 C42 C45 O5 172.4(12) . . . . ?
 C42 C43 C44 C39 -2(2) . . . . ?
 C43 C42 C45 O4 168.1(14) . . . . ?
 C43 C42 C45 O5 -8(2) . . . . ?
 C44 C39 C40 C41 2.8(19) . . . . ?
 C45 C42 C43 C44 -175.5(12) . . . . ?
 C47 N1 C46 O1 9(4) . . . . ?
 C48 N1 C46 O1 176(2) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'

