# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_pwt07278_0m
_database_code_depnum_ccdc_archive 'CCDC 2379877'
loop_
_audit_author_name
_audit_author_address
'Keke Guo'
;Northeast Normal University
China
;
_audit_update_record             
;
2024-08-26 deposited with the CCDC.	2025-03-31 downloaded from the CCDC.
;
_audit_creation_date             2024-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        monoclinic
_chemical_formula_moiety         '0.5(I6 Pb2), C13 H18 Fe N'
_chemical_formula_sum            'C13 H18 Fe I3 N Pb'
_chemical_formula_weight         832.02
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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           4
_space_group_name_H-M_alt        'P 1 1 21'
_space_group_name_Hall           'P 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'

_cell_length_a                   9.8348(10)
_cell_length_b                   8.0487(7)
_cell_length_c                   24.407(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.033(4)
_cell_angle_gamma                90
_cell_volume                     1932.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9645
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.505
_cell_measurement_theta_min      3.032
_shelx_estimated_absorpt_T_max   0.280
_shelx_estimated_absorpt_T_min   0.163
_exptl_absorpt_coefficient_mu    14.236
_exptl_absorpt_correction_T_max  0.58
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.860
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            55997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.531
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD Detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                6596
_reflns_number_total             6812
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         3.182
_refine_diff_density_min         -3.506
_refine_diff_density_rms         0.277
_refine_ls_abs_structure_details 
;
 Flack x determined using 3063 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.709(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6812
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      1.034
_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)+(0.0743P)²+104.2317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1584
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N24) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C8) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C46) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(N4)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 C8(H8A,H8B,H8C)
3.b Ternary CH refined with riding coordinates:
 C18(H18), C20(H20), C46(H46), N24(H24), N4(H4), C11(H11)
3.c Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C34(H34A,H34B)
3.d Aromatic/amide H refined with riding coordinates:
 C17(H17), C19(H19), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28),
 C29(H29), C31(H31), C32(H32), C35(H35), C39(H39), C47(H47), C22(H22)
3.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.24907(13) 0.70190(13) -0.20766(6) 0.0284(3) Uani 1 1 d . . . . .
Pb2 Pb 0.25098(13) 0.20190(13) -0.20823(6) 0.0284(3) Uani 1 1 d . . . . .
I3 I 0.4440(3) 0.4459(3) -0.27730(10) 0.0432(6) Uani 1 1 d . . . . .
I4 I 0.0560(3) 0.9459(3) -0.13867(10) 0.0432(6) Uani 1 1 d . . . . .
I5 I 0.3149(3) 0.4492(3) -0.10933(9) 0.0481(7) Uani 1 1 d . . . . .
I6 I 0.0092(2) 0.4530(3) -0.24278(11) 0.0429(6) Uani 1 1 d . . . . .
I7 I 0.1851(3) 0.9492(3) -0.30665(9) 0.0478(7) Uani 1 1 d . . . . .
I8 I 0.4908(2) 0.9530(3) -0.17320(11) 0.0427(6) Uani 1 1 d . . . . .
Fe9 Fe -0.0180(4) 0.5117(6) 0.0410(2) 0.0309(10) Uani 1 1 d . . . . .
Fe10 Fe 0.4821(4) -0.0117(6) 0.0430(2) 0.0312(10) Uani 1 1 d . . . . .
C16 C -0.122(3) 0.425(4) -0.0262(17) 0.040(9) Uani 1 1 d . . . . .
C17 C -0.038(3) 0.297(4) -0.0024(14) 0.035(7) Uani 1 1 d . . . . .
H17 H 0.029977 0.240439 -0.021069 0.042 Uiso 1 1 calc R . . . .
C18 C 0.019(4) 0.753(5) 0.040(2) 0.055(10) Uani 1 1 d . . . . .
H18 H -0.042395 0.834330 0.023772 0.066 Uiso 1 1 calc R . . . .
C19 C 0.011(4) 0.703(6) 0.095(2) 0.057(12) Uani 1 1 d . . . . .
H19 H -0.048625 0.740976 0.121982 0.069 Uiso 1 1 calc R . . . .
C20 C 0.518(4) -0.252(5) 0.043(2) 0.055(10) Uani 1 1 d . . . . .
H20 H 0.456001 -0.333271 0.059000 0.067 Uiso 1 1 calc R . . . .
C21 C 0.378(4) 0.074(4) 0.1097(17) 0.040(9) Uani 1 1 d . . . . .
C23 C 0.462(3) 0.202(4) 0.0866(15) 0.036(8) Uani 1 1 d . . . . .
H23 H 0.531081 0.256146 0.105612 0.043 Uiso 1 1 calc R . . . .
C25 C 0.686(4) -0.068(6) 0.036(2) 0.059(13) Uani 1 1 d . . . . .
H25 H 0.758101 0.002648 0.043857 0.071 Uiso 1 1 calc R . . . .
C26 C 0.123(3) 0.682(5) 0.0134(14) 0.040(8) Uani 1 1 d . . . . .
H26 H 0.149202 0.706083 -0.022244 0.048 Uiso 1 1 calc R . . . .
C27 C 0.510(4) -0.205(6) -0.011(2) 0.060(12) Uani 1 1 d . . . . .
H27 H 0.450062 -0.241799 -0.037977 0.072 Uiso 1 1 calc R . . . .
C28 C 0.428(4) 0.234(5) 0.0322(17) 0.053(10) Uani 1 1 d . U . . .
H28 H 0.466955 0.310059 0.008030 0.064 Uiso 1 1 calc R . . . .
C29 C 0.617(5) -0.082(6) -0.016(2) 0.067(14) Uani 1 1 d . . . . .
H29 H 0.638113 -0.022587 -0.047076 0.080 Uiso 1 1 calc R . . . .
C31 C 0.183(4) 0.567(5) 0.048(2) 0.054(12) Uani 1 1 d . . . . .
H31 H 0.253715 0.494900 0.039062 0.065 Uiso 1 1 calc R . . . .
C32 C 0.116(6) 0.581(6) 0.100(2) 0.070(15) Uani 1 1 d . . . . .
H32 H 0.136454 0.521096 0.131019 0.084 Uiso 1 1 calc R . . . .
C35 C -0.072(4) 0.269(5) 0.0523(17) 0.053(10) Uani 1 1 d . U . . .
H35 H -0.033593 0.194736 0.077117 0.064 Uiso 1 1 calc R . . . .
C39 C 0.622(3) -0.181(5) 0.0709(14) 0.039(8) Uani 1 1 d . . . . .
H39 H 0.646302 -0.203791 0.106942 0.046 Uiso 1 1 calc R . . . .
C41 C -0.092(7) 0.490(8) -0.082(3) 0.084(16) Uani 1 1 d . U . . .
H41A H -0.081195 0.609537 -0.080594 0.101 Uiso 1 1 calc R . . . .
H41B H -0.006976 0.442722 -0.094924 0.101 Uiso 1 1 calc R . . . .
C46 C 0.291(6) 0.016(7) 0.072(2) 0.071(13) Uani 1 1 d . U . . .
H46 H 0.223299 -0.071618 0.076704 0.085 Uiso 1 1 calc R . . . .
C47 C 0.313(5) 0.114(6) 0.023(2) 0.065(12) Uani 1 1 d . U . . .
H47 H 0.263169 0.103855 -0.009812 0.078 Uiso 1 1 calc R . . . .
N24 N 0.296(5) 0.052(6) 0.206(2) 0.077(12) Uani 1 1 d . U . . .
H24 H 0.342274 0.058772 0.241271 0.092 Uiso 1 1 calc R . . . .
C34 C 0.412(6) 0.020(7) 0.169(2) 0.071(13) Uani 1 1 d . U . . .
H34A H 0.433814 -0.098019 0.169137 0.086 Uiso 1 1 calc R . . . .
H34B H 0.491436 0.080019 0.181562 0.086 Uiso 1 1 calc R . . . .
C1 C 0.239(5) 0.218(6) 0.202(2) 0.073(16) Uani 1 1 d . . . . .
H1A H 0.291970 0.293218 0.223879 0.109 Uiso 1 1 calc GR . . . .
H1B H 0.146755 0.217116 0.215372 0.109 Uiso 1 1 calc GR . . . .
H1C H 0.239511 0.254106 0.164602 0.109 Uiso 1 1 calc GR . . . .
C2 C -0.261(6) 0.284(6) -0.119(2) 0.079(17) Uani 1 1 d . . . . .
H2A H -0.211401 0.207859 -0.141301 0.119 Uiso 1 1 calc GR . . . .
H2B H -0.354571 0.286432 -0.130108 0.119 Uiso 1 1 calc GR . . . .
H2C H -0.256559 0.247312 -0.081103 0.119 Uiso 1 1 calc GR . . . .
N4 N -0.203(5) 0.449(6) -0.123(2) 0.072(11) Uani 1 1 d . U . . .
H4 H -0.153901 0.443935 -0.158078 0.087 Uiso 1 1 calc R . . . .
C6 C 0.203(5) -0.088(6) 0.216(2) 0.066(12) Uani 1 1 d . U . . .
H6A H 0.252780 -0.190117 0.213810 0.098 Uiso 1 1 calc GR . . . .
H6B H 0.132428 -0.087673 0.188635 0.098 Uiso 1 1 calc GR . . . .
H6C H 0.163229 -0.076779 0.251559 0.098 Uiso 1 1 calc GR . . . .
C8 C -0.297(5) 0.585(6) -0.131(2) 0.066(12) Uani 1 1 d . U . . .
H8A H -0.371999 0.552177 -0.107078 0.098 Uiso 1 1 d R . . . .
H8B H -0.330549 0.599247 -0.168518 0.098 Uiso 1 1 d R . . . .
H8C H -0.258649 0.690867 -0.118068 0.098 Uiso 1 1 d R . . . .
C11 C -0.212(5) 0.481(6) 0.015(2) 0.067(12) Uani 1 1 d . U . . .
H11 H -0.280637 0.568021 0.011341 0.080 Uiso 1 1 calc R . . . .
C22 C -0.187(5) 0.387(7) 0.061(2) 0.068(12) Uani 1 1 d . U . . .
H22 H -0.236030 0.395359 0.093376 0.082 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 I3 3.288(2) . ?
Pb1 I4 3.210(2) . ?
Pb1 I5 3.212(3) . ?
Pb1 I6 3.211(3) . ?
Pb1 I7 3.193(3) . ?
Pb1 I8 3.231(3) . ?
Pb2 I3 3.210(3) . ?
Pb2 I4 3.288(2) 1_545 ?
Pb2 I5 3.191(3) . ?
Pb2 I6 3.232(3) . ?
Pb2 I7 3.213(3) 1_545 ?
Pb2 I8 3.210(3) 1_545 ?
Fe9 C16 2.06(4) . ?
Fe9 C17 2.04(3) . ?
Fe9 C18 1.97(4) . ?
Fe9 C19 2.05(4) . ?
Fe9 C26 2.06(3) . ?
Fe9 C31 2.03(4) . ?
Fe9 C32 2.02(4) . ?
Fe9 C35 2.05(4) . ?
Fe9 C11 2.02(5) . ?
Fe9 C22 2.00(5) . ?
Fe10 C20 1.97(4) . ?
Fe10 C21 2.04(4) . ?
Fe10 C23 2.03(3) . ?
Fe10 C25 2.06(4) . ?
Fe10 C27 2.06(4) . ?
Fe10 C28 2.07(4) . ?
Fe10 C29 2.03(4) . ?
Fe10 C39 2.05(3) . ?
Fe10 C46 2.02(5) . ?
Fe10 C47 2.01(5) . ?
C16 C17 1.45(5) . ?
C16 C41 1.50(7) . ?
C16 C11 1.41(7) . ?
C17 H17 0.9300 . ?
C17 C35 1.40(5) . ?
C18 H18 0.9800 . ?
C18 C19 1.39(7) . ?
C18 C26 1.34(6) . ?
C19 H19 0.9300 . ?
C19 C32 1.43(7) . ?
C20 H20 0.9800 . ?
C20 C27 1.37(7) . ?
C20 C39 1.36(6) . ?
C21 C23 1.44(5) . ?
C21 C46 1.34(7) . ?
C21 C34 1.54(7) . ?
C23 H23 0.9300 . ?
C23 C28 1.39(6) . ?
C25 H25 0.9300 . ?
C25 C29 1.42(7) . ?
C25 C39 1.41(7) . ?
C26 H26 0.9300 . ?
C26 C31 1.38(6) . ?
C27 H27 0.9300 . ?
C27 C29 1.45(7) . ?
C28 H28 0.9300 . ?
C28 C47 1.51(7) . ?
C29 H29 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.43(8) . ?
C32 H32 0.9300 . ?
C35 H35 0.9300 . ?
C35 C22 1.49(7) . ?
C39 H39 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 N4 1.51(7) . ?
C46 H46 0.9800 . ?
C46 C47 1.45(8) . ?
C47 H47 0.9300 . ?
N24 H24 0.9800 . ?
N24 C34 1.49(7) . ?
N24 C1 1.45(7) . ?
N24 C6 1.47(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 N4 1.45(7) . ?
N4 H4 0.9800 . ?
N4 C8 1.45(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9793 . ?
C8 H8C 0.9800 . ?
C11 H11 0.9800 . ?
C11 C22 1.37(8) . ?
C22 H22 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
I4 Pb1 I3 178.93(7) . . ?
I4 Pb1 I5 96.58(8) . . ?
I4 Pb1 I6 94.99(7) . . ?
I4 Pb1 I8 85.19(7) . . ?
I5 Pb1 I3 82.66(7) . . ?
I5 Pb1 I8 93.08(8) . . ?
I6 Pb1 I3 84.23(7) . . ?
I6 Pb1 I5 87.25(7) . . ?
I6 Pb1 I8 179.60(10) . . ?
I7 Pb1 I3 96.55(8) . . ?
I7 Pb1 I4 84.21(7) . . ?
I7 Pb1 I5 179.17(8) . . ?
I7 Pb1 I6 92.44(8) . . ?
I7 Pb1 I8 87.22(7) . . ?
I8 Pb1 I3 95.60(7) . . ?
I3 Pb2 I4 178.92(7) . 1_545 ?
I3 Pb2 I6 85.15(7) . . ?
I3 Pb2 I7 96.52(8) . 1_545 ?
I5 Pb2 I3 84.23(7) . . ?
I5 Pb2 I4 96.60(8) . 1_545 ?
I5 Pb2 I6 87.24(7) . . ?
I5 Pb2 I7 179.22(9) . 1_545 ?
I5 Pb2 I8 92.48(8) . 1_545 ?
I6 Pb2 I4 95.59(7) . 1_545 ?
I7 Pb2 I4 82.65(7) 1_545 1_545 ?
I7 Pb2 I6 93.03(8) 1_545 . ?
I8 Pb2 I3 95.00(7) 1_545 . ?
I8 Pb2 I4 84.27(7) 1_545 1_545 ?
I8 Pb2 I6 179.68(10) 1_545 . ?
I8 Pb2 I7 87.24(7) 1_545 1_545 ?
Pb2 I3 Pb1 76.52(6) . . ?
Pb1 I4 Pb2 76.53(6) . 1_565 ?
Pb2 I5 Pb1 77.89(7) . . ?
Pb1 I6 Pb2 77.31(6) . . ?
Pb1 I7 Pb2 77.84(7) . 1_565 ?
Pb2 I8 Pb1 77.33(6) 1_565 . ?
C17 Fe9 C16 41.4(14) . . ?
C17 Fe9 C19 170.7(19) . . ?
C17 Fe9 C26 117.5(14) . . ?
C17 Fe9 C31 108.9(15) . . ?
C17 Fe9 C35 40.0(15) . . ?
C18 Fe9 C16 114.7(17) . . ?
C18 Fe9 C17 148.1(18) . . ?
C18 Fe9 C19 41(2) . . ?
C18 Fe9 C26 38.7(17) . . ?
C18 Fe9 C31 66.8(17) . . ?
C18 Fe9 C32 67(2) . . ?
C18 Fe9 C35 171.2(19) . . ?
C18 Fe9 C11 107(2) . . ?
C18 Fe9 C22 130(2) . . ?
C19 Fe9 C16 146.8(18) . . ?
C19 Fe9 C35 131.9(19) . . ?
C26 Fe9 C16 107.5(14) . . ?
C26 Fe9 C19 67.5(16) . . ?
C26 Fe9 C35 148.9(17) . . ?
C31 Fe9 C16 128.7(18) . . ?
C31 Fe9 C19 69.4(16) . . ?
C31 Fe9 C26 39.5(18) . . ?
C31 Fe9 C35 116.9(18) . . ?
C32 Fe9 C16 169(2) . . ?
C32 Fe9 C17 131.8(19) . . ?
C32 Fe9 C19 41(2) . . ?
C32 Fe9 C26 67(2) . . ?
C32 Fe9 C31 41(2) . . ?
C32 Fe9 C35 109.8(19) . . ?
C35 Fe9 C16 69.8(15) . . ?
C11 Fe9 C16 40.4(18) . . ?
C11 Fe9 C17 69.0(18) . . ?
C11 Fe9 C19 115.0(19) . . ?
C11 Fe9 C26 128(2) . . ?
C11 Fe9 C31 166(2) . . ?
C11 Fe9 C32 150(2) . . ?
C11 Fe9 C35 71(2) . . ?
C22 Fe9 C16 67.0(18) . . ?
C22 Fe9 C17 67.6(17) . . ?
C22 Fe9 C19 109.6(18) . . ?
C22 Fe9 C26 166(2) . . ?
C22 Fe9 C31 154(2) . . ?
C22 Fe9 C32 120(2) . . ?
C22 Fe9 C35 43(2) . . ?
C22 Fe9 C11 40(2) . . ?
C20 Fe10 C21 115.2(18) . . ?
C20 Fe10 C23 148.4(19) . . ?
C20 Fe10 C25 67.0(18) . . ?
C20 Fe10 C27 40(2) . . ?
C20 Fe10 C28 171.1(19) . . ?
C20 Fe10 C29 67(2) . . ?
C20 Fe10 C39 39.4(17) . . ?
C20 Fe10 C46 106(2) . . ?
C20 Fe10 C47 130(2) . . ?
C21 Fe10 C25 129.2(18) . . ?
C21 Fe10 C27 146.4(19) . . ?
C21 Fe10 C28 69.5(15) . . ?
C23 Fe10 C21 41.3(14) . . ?
C23 Fe10 C25 108.9(15) . . ?
C23 Fe10 C27 171(2) . . ?
C23 Fe10 C28 39.8(16) . . ?
C23 Fe10 C29 131.9(18) . . ?
C23 Fe10 C39 116.9(14) . . ?
C27 Fe10 C25 69.5(17) . . ?
C28 Fe10 C25 116.5(19) . . ?
C28 Fe10 C27 132.5(19) . . ?
C29 Fe10 C21 169(2) . . ?
C29 Fe10 C25 41(2) . . ?
C29 Fe10 C27 41(2) . . ?
C29 Fe10 C28 110.2(19) . . ?
C29 Fe10 C39 67.0(19) . . ?
C39 Fe10 C21 107.2(14) . . ?
C39 Fe10 C25 39.9(19) . . ?
C39 Fe10 C27 67.8(16) . . ?
C39 Fe10 C28 148.3(16) . . ?
C46 Fe10 C21 38.6(19) . . ?
C46 Fe10 C23 68.5(18) . . ?
C46 Fe10 C25 164(2) . . ?
C46 Fe10 C27 116(2) . . ?
C46 Fe10 C28 72(2) . . ?
C46 Fe10 C29 152(2) . . ?
C46 Fe10 C39 126(2) . . ?
C47 Fe10 C21 67.2(18) . . ?
C47 Fe10 C23 68.0(17) . . ?
C47 Fe10 C25 153(2) . . ?
C47 Fe10 C27 109.3(18) . . ?
C47 Fe10 C28 43.6(19) . . ?
C47 Fe10 C29 121(2) . . ?
C47 Fe10 C39 166.1(19) . . ?
C47 Fe10 C46 42(2) . . ?
C17 C16 Fe9 68.6(19) . . ?
C17 C16 C41 120(4) . . ?
C41 C16 Fe9 121(3) . . ?
C11 C16 Fe9 69(3) . . ?
C11 C16 C17 107(4) . . ?
C11 C16 C41 132(4) . . ?
Fe9 C17 H17 126.8 . . ?
C16 C17 Fe9 70(2) . . ?
C16 C17 H17 124.4 . . ?
C35 C17 Fe9 70(2) . . ?
C35 C17 C16 111(3) . . ?
C35 C17 H17 124.4 . . ?
Fe9 C18 H18 123.4 . . ?
C19 C18 Fe9 73(3) . . ?
C19 C18 H18 123.4 . . ?
C26 C18 Fe9 74(2) . . ?
C26 C18 H18 123.4 . . ?
C26 C18 C19 113(4) . . ?
Fe9 C19 H19 127.9 . . ?
C18 C19 Fe9 67(2) . . ?
C18 C19 H19 128.4 . . ?
C18 C19 C32 103(4) . . ?
C32 C19 Fe9 68(2) . . ?
C32 C19 H19 128.4 . . ?
Fe10 C20 H20 122.7 . . ?
C27 C20 Fe10 74(3) . . ?
C27 C20 H20 122.7 . . ?
C39 C20 Fe10 74(2) . . ?
C39 C20 H20 122.7 . . ?
C39 C20 C27 114(4) . . ?
C23 C21 Fe10 69(2) . . ?
C23 C21 C34 116(4) . . ?
C46 C21 Fe10 70(3) . . ?
C46 C21 C23 110(4) . . ?
C46 C21 C34 133(4) . . ?
C34 C21 Fe10 123(3) . . ?
Fe10 C23 H23 126.2 . . ?
C21 C23 Fe10 70(2) . . ?
C21 C23 H23 124.2 . . ?
C28 C23 Fe10 71(2) . . ?
C28 C23 C21 112(3) . . ?
C28 C23 H23 124.2 . . ?
Fe10 C25 H25 126.2 . . ?
C29 C25 Fe10 69(2) . . ?
C29 C25 H25 127.1 . . ?
C39 C25 Fe10 70(2) . . ?
C39 C25 H25 127.1 . . ?
C39 C25 C29 106(4) . . ?
Fe9 C26 H26 129.3 . . ?
C18 C26 Fe9 67(2) . . ?
C18 C26 H26 125.9 . . ?
C18 C26 C31 108(4) . . ?
C31 C26 Fe9 69(2) . . ?
C31 C26 H26 125.9 . . ?
Fe10 C27 H27 127.7 . . ?
C20 C27 Fe10 67(3) . . ?
C20 C27 H27 128.7 . . ?
C20 C27 C29 103(4) . . ?
C29 C27 Fe10 68(2) . . ?
C29 C27 H27 128.7 . . ?
Fe10 C28 H28 127.3 . . ?
C23 C28 Fe10 69(2) . . ?
C23 C28 H28 129.0 . . ?
C23 C28 C47 102(4) . . ?
C47 C28 Fe10 66(2) . . ?
C47 C28 H28 129.0 . . ?
Fe10 C29 H29 125.5 . . ?
C25 C29 Fe10 71(2) . . ?
C25 C29 C27 110(4) . . ?
C25 C29 H29 125.2 . . ?
C27 C29 Fe10 70(2) . . ?
C27 C29 H29 125.2 . . ?
Fe9 C31 H31 124.8 . . ?
C26 C31 Fe9 71(2) . . ?
C26 C31 H31 126.8 . . ?
C26 C31 C32 106(4) . . ?
C32 C31 Fe9 69(2) . . ?
C32 C31 H31 126.8 . . ?
Fe9 C32 H32 125.6 . . ?
C19 C32 Fe9 71(3) . . ?
C19 C32 C31 109(4) . . ?
C19 C32 H32 125.6 . . ?
C31 C32 Fe9 70(2) . . ?
C31 C32 H32 125.6 . . ?
Fe9 C35 H35 126.2 . . ?
C17 C35 Fe9 70(2) . . ?
C17 C35 H35 128.8 . . ?
C17 C35 C22 102(4) . . ?
C22 C35 Fe9 67(3) . . ?
C22 C35 H35 128.8 . . ?
Fe10 C39 H39 128.0 . . ?
C20 C39 Fe10 67(2) . . ?
C20 C39 C25 107(4) . . ?
C20 C39 H39 126.3 . . ?
C25 C39 Fe10 70(2) . . ?
C25 C39 H39 126.3 . . ?
C16 C41 H41A 109.1 . . ?
C16 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
N4 C41 C16 113(5) . . ?
N4 C41 H41A 109.1 . . ?
N4 C41 H41B 109.1 . . ?
Fe10 C46 H46 126.5 . . ?
C21 C46 Fe10 72(3) . . ?
C21 C46 H46 126.5 . . ?
C21 C46 C47 107(5) . . ?
C47 C46 Fe10 69(3) . . ?
C47 C46 H46 126.5 . . ?
Fe10 C47 H47 126.9 . . ?
C28 C47 Fe10 70(2) . . ?
C28 C47 H47 125.4 . . ?
C46 C47 Fe10 69(3) . . ?
C46 C47 C28 109(4) . . ?
C46 C47 H47 125.4 . . ?
C34 N24 H24 100.7 . . ?
C1 N24 H24 100.7 . . ?
C1 N24 C34 115(4) . . ?
C6 N24 H24 100.7 . . ?
C6 N24 C34 116(4) . . ?
C6 N24 C1 118(4) . . ?
C21 C34 H34A 109.5 . . ?
C21 C34 H34B 109.5 . . ?
N24 C34 C21 111(4) . . ?
N24 C34 H34A 109.5 . . ?
N24 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
N24 C1 H1A 109.5 . . ?
N24 C1 H1B 109.5 . . ?
N24 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N4 C2 H2A 109.5 . . ?
N4 C2 H2B 109.5 . . ?
N4 C2 H2C 109.5 . . ?
C41 N4 H4 103.1 . . ?
C2 N4 C41 116(4) . . ?
C2 N4 H4 103.1 . . ?
C8 N4 C41 112(4) . . ?
C8 N4 C2 117(4) . . ?
C8 N4 H4 103.1 . . ?
N24 C6 H6A 109.5 . . ?
N24 C6 H6B 109.5 . . ?
N24 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C8 H8A 101.2 . . ?
N4 C8 H8B 115.1 . . ?
N4 C8 H8C 111.8 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Fe9 C11 H11 126.3 . . ?
C16 C11 Fe9 71(3) . . ?
C16 C11 H11 126.3 . . ?
C22 C11 Fe9 69(3) . . ?
C22 C11 C16 107(4) . . ?
C22 C11 H11 126.3 . . ?
Fe9 C22 H22 126.8 . . ?
C35 C22 Fe9 70(2) . . ?
C35 C22 H22 124.1 . . ?
C11 C22 Fe9 71(3) . . ?
C11 C22 C35 112(4) . . ?
C11 C22 H22 124.1 . . ?

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
Fe9 C16 C17 C35 58(3) . . . . ?
Fe9 C16 C41 N4 -164(4) . . . . ?
Fe9 C16 C11 C22 -60(3) . . . . ?
Fe9 C17 C35 C22 59(3) . . . . ?
Fe9 C18 C19 C32 59(3) . . . . ?
Fe9 C18 C26 C31 -57(3) . . . . ?
Fe9 C19 C32 C31 60(3) . . . . ?
Fe9 C26 C31 C32 -60(3) . . . . ?
Fe9 C31 C32 C19 -60(3) . . . . ?
Fe9 C35 C22 C11 58(4) . . . . ?
Fe9 C11 C22 C35 -58(3) . . . . ?
Fe10 C20 C27 C29 59(3) . . . . ?
Fe10 C20 C39 C25 -59(3) . . . . ?
Fe10 C21 C23 C28 59(3) . . . . ?
Fe10 C21 C46 C47 -60(3) . . . . ?
Fe10 C21 C34 N24 -161(3) . . . . ?
Fe10 C23 C28 C47 59(3) . . . . ?
Fe10 C25 C29 C27 -60(3) . . . . ?
Fe10 C25 C39 C20 57(3) . . . . ?
Fe10 C27 C29 C25 60(3) . . . . ?
Fe10 C28 C47 C46 58(3) . . . . ?
Fe10 C46 C47 C28 -59(3) . . . . ?
C16 C17 C35 Fe9 -58(2) . . . . ?
C16 C17 C35 C22 1(4) . . . . ?
C16 C41 N4 C2 -40(7) . . . . ?
C16 C41 N4 C8 98(6) . . . . ?
C16 C11 C22 Fe9 61(3) . . . . ?
C16 C11 C22 C35 3(5) . . . . ?
C17 C16 C41 N4 114(5) . . . . ?
C17 C16 C11 Fe9 58(3) . . . . ?
C17 C16 C11 C22 -2(5) . . . . ?
C17 C35 C22 Fe9 -61(3) . . . . ?
C17 C35 C22 C11 -3(5) . . . . ?
C18 C19 C32 Fe9 -58(3) . . . . ?
C18 C19 C32 C31 1(5) . . . . ?
C18 C26 C31 Fe9 56(3) . . . . ?
C18 C26 C31 C32 -4(4) . . . . ?
C19 C18 C26 Fe9 63(3) . . . . ?
C19 C18 C26 C31 6(5) . . . . ?
C20 C27 C29 Fe10 -58(3) . . . . ?
C20 C27 C29 C25 2(5) . . . . ?
C21 C23 C28 Fe10 -58(2) . . . . ?
C21 C23 C28 C47 0(4) . . . . ?
C21 C46 C47 Fe10 62(3) . . . . ?
C21 C46 C47 C28 3(5) . . . . ?
C23 C21 C46 Fe10 57(3) . . . . ?
C23 C21 C46 C47 -3(5) . . . . ?
C23 C21 C34 N24 119(4) . . . . ?
C23 C28 C47 Fe10 -60(2) . . . . ?
C23 C28 C47 C46 -2(5) . . . . ?
C26 C18 C19 Fe9 -64(3) . . . . ?
C26 C18 C19 C32 -4(5) . . . . ?
C26 C31 C32 Fe9 62(3) . . . . ?
C26 C31 C32 C19 2(5) . . . . ?
C27 C20 C39 Fe10 63(3) . . . . ?
C27 C20 C39 C25 4(5) . . . . ?
C29 C25 C39 Fe10 -59(3) . . . . ?
C29 C25 C39 C20 -3(4) . . . . ?
C39 C20 C27 Fe10 -63(3) . . . . ?
C39 C20 C27 C29 -3(5) . . . . ?
C39 C25 C29 Fe10 60(3) . . . . ?
C39 C25 C29 C27 1(5) . . . . ?
C41 C16 C17 Fe9 114(4) . . . . ?
C41 C16 C17 C35 173(4) . . . . ?
C41 C16 C11 Fe9 -113(5) . . . . ?
C41 C16 C11 C22 -173(5) . . . . ?
C46 C21 C23 Fe10 -57(3) . . . . ?
C46 C21 C23 C28 2(5) . . . . ?
C46 C21 C34 N24 -69(7) . . . . ?
C34 C21 C23 Fe10 117(3) . . . . ?
C34 C21 C23 C28 176(3) . . . . ?
C34 C21 C46 Fe10 -116(5) . . . . ?
C34 C21 C46 C47 -176(4) . . . . ?
C1 N24 C34 C21 -49(7) . . . . ?
C6 N24 C34 C21 96(5) . . . . ?
C11 C16 C17 Fe9 -58(3) . . . . ?
C11 C16 C17 C35 1(4) . . . . ?
C11 C16 C41 N4 -76(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_20230330fxp3_0m
_database_code_depnum_ccdc_archive 'CCDC 2416757'
loop_
_audit_author_name
_audit_author_address
'Keke Guo'
;Northeast Normal University
China
;
_audit_update_record             
;
2025-01-14 deposited with the CCDC.	2025-03-31 downloaded from the CCDC.
;
_audit_creation_date             2025-01-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        monoclinic
_chemical_formula_moiety         'I6 Pb2, 2(C13 H18 Fe N), 2(C5 H11 N O)'
_chemical_formula_sum            'C36 H58 Fe2 I6 N4 O2 Pb2'
_chemical_formula_weight         1866.34
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21 1 1'
_space_group_name_Hall           'P 2xa'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, -z'

_cell_length_a                   9.7288(14)
_cell_length_b                   7.9947(11)
_cell_length_c                   32.946(5)
_cell_angle_alpha                90
_cell_angle_beta                 89.954(6)
_cell_angle_gamma                90
_cell_volume                     2562.5(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9289
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.483
_cell_measurement_theta_min      2.622
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.751
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1097 before and 0.0722 after correction.
The Ratio of minimum to maximum transmission is 0.5947.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            92763
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         2.548
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ccd detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_reflns_Friedel_coverage         0.871
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                11346
_reflns_number_total             11695
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 
;
 Flack x determined using 5135 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0195(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         11695
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0154
_refine_ls_restrained_S_all      1.186
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+2.8301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0378
_refine_ls_wR_factor_ref         0.0388
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N6(H6), N3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C5(H5A,H5B), C16(H16A,H16B), C21(H21A,H21B),
 C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C12(H12), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C26(H26), C27(H27), C35(H35), C38(H38), C39(H39), C40(H40),
  C41(H41), C43(H43), C24(H24), C11(H11)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C2(H2A,H2B,H2C), C23(H23A,
 H23B,H23C), C6(H6A,H6B,H6C), C13(H13A,H13B,H13C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.79823(3) 0.81807(3) 0.24954(2) 0.01389(4) Uani 1 1 d . . . . .
Pb2 Pb 0.79484(3) 1.31810(3) 0.25044(2) 0.01385(4) Uani 1 1 d . . . . .
I3 I 1.03870(4) 1.06339(4) 0.27494(2) 0.01707(7) Uani 1 1 d . . . . .
I4 I 0.86023(4) 0.57393(5) 0.32371(2) 0.01719(8) Uani 1 1 d . . . . .
I5 I 0.55437(4) 0.56336(4) 0.22505(2) 0.01704(7) Uani 1 1 d . . . . .
I6 I 0.73280(4) 1.07394(5) 0.17629(2) 0.01704(8) Uani 1 1 d . . . . .
I7 I 0.60302(4) 1.07527(5) 0.30317(2) 0.02053(8) Uani 1 1 d . . . . .
I8 I 0.98995(4) 0.57525(5) 0.19679(2) 0.02041(8) Uani 1 1 d . . . . .
Fe9 Fe 1.02459(8) 1.04711(10) 0.06116(2) 0.01509(16) Uani 1 1 d . . . . .
Fe10 Fe 1.56844(8) 0.54716(10) 0.43884(2) 0.01563(17) Uani 1 1 d . . . . .
C7 C 1.0480(6) 1.2336(7) 0.10388(17) 0.0174(11) Uani 1 1 d . . . . .
H7 H 0.984699 1.267367 0.123399 0.021 Uiso 1 1 calc R . . . .
C8 C 1.5453(6) 0.7347(7) 0.39603(17) 0.0183(11) Uani 1 1 d . . . . .
H8 H 1.608440 0.768922 0.376521 0.022 Uiso 1 1 calc R . . . .
C9 C 1.5770(7) 0.3075(8) 0.4599(2) 0.0284(14) Uani 1 1 d . . . . .
H9 H 1.502701 0.234917 0.462343 0.034 Uiso 1 1 calc R . . . .
C12 C 1.0161(7) 0.8071(8) 0.0400(2) 0.0293(15) Uani 1 1 d . . . . .
H12 H 1.090183 0.734226 0.037536 0.035 Uiso 1 1 calc R . . . .
C14 C 1.0612(6) 1.3005(7) 0.06423(17) 0.0180(11) Uani 1 1 d . . . . .
H14 H 1.006769 1.384614 0.053194 0.022 Uiso 1 1 calc R . . . .
C15 C 0.8296(6) 0.9478(8) 0.06571(19) 0.0227(13) Uani 1 1 d . . . . .
H15 H 0.759884 0.983635 0.082972 0.027 Uiso 1 1 calc R . . . .
C17 C 1.7628(6) 0.4480(8) 0.43427(19) 0.0231(13) Uani 1 1 d . . . . .
H17 H 1.832162 0.483969 0.416883 0.028 Uiso 1 1 calc R . . . .
C18 C 1.5313(6) 0.8006(7) 0.43580(17) 0.0193(11) Uani 1 1 d . . . . .
H18 H 1.585308 0.884852 0.446939 0.023 Uiso 1 1 calc R . . . .
C19 C 0.8541(6) 1.0076(8) 0.02594(18) 0.0213(12) Uani 1 1 d . . . . .
H19 H 0.803578 1.089530 0.012573 0.026 Uiso 1 1 calc R . . . .
C20 C 1.7392(6) 0.5081(8) 0.47415(17) 0.0210(12) Uani 1 1 d . . . . .
H20 H 1.789925 0.589952 0.487502 0.025 Uiso 1 1 calc R . . . .
C26 C 1.4209(6) 0.7167(7) 0.45601(18) 0.0203(12) Uani 1 1 d . . . . .
H26 H 1.390626 0.736747 0.482343 0.024 Uiso 1 1 calc R . . . .
C27 C 1.1720(6) 1.2172(7) 0.04395(18) 0.0192(12) Uani 1 1 d . . . . .
H27 H 1.202451 1.237820 0.017655 0.023 Uiso 1 1 calc R . . . .
C31 C 1.1716(6) 0.9993(7) 0.14546(17) 0.0177(11) Uani 1 1 d . . . . .
H31A H 1.170118 0.882191 0.137782 0.021 Uiso 1 1 calc R . . . .
H31B H 1.097136 1.018237 0.164514 0.021 Uiso 1 1 calc R . . . .
C32 C 1.4217(6) 0.4985(7) 0.35444(17) 0.0178(11) Uani 1 1 d . . . . .
H32A H 1.422865 0.381361 0.362134 0.021 Uiso 1 1 calc R . . . .
H32B H 1.496137 0.517236 0.335383 0.021 Uiso 1 1 calc R . . . .
C35 C 1.2275(6) 1.0961(7) 0.07156(17) 0.0165(11) Uani 1 1 d . . . . .
H35 H 1.300877 1.024635 0.066398 0.020 Uiso 1 1 calc R . . . .
C38 C 1.3659(6) 0.5968(7) 0.42840(17) 0.0173(11) Uani 1 1 d . . . . .
H38 H 1.292226 0.525606 0.433511 0.021 Uiso 1 1 calc R . . . .
C39 C 1.6234(6) 0.4202(9) 0.4901(2) 0.0261(14) Uani 1 1 d . . . . .
H39 H 1.585170 0.434406 0.515747 0.031 Uiso 1 1 calc R . . . .
C40 C 0.9699(6) 0.9199(8) 0.0099(2) 0.0243(14) Uani 1 1 d . . . . .
H40 H 1.008209 0.934488 -0.015690 0.029 Uiso 1 1 calc R . . . .
C41 C 0.9294(7) 0.8241(8) 0.0748(2) 0.0285(14) Uani 1 1 d . . . . .
H41 H 0.937124 0.764914 0.099015 0.034 Uiso 1 1 calc R . . . .
C43 C 1.6633(7) 0.3240(8) 0.4253(2) 0.0302(15) Uani 1 1 d . . . . .
H43 H 1.655785 0.264309 0.401154 0.036 Uiso 1 1 calc R . . . .
C45 C 1.4434(6) 0.6047(7) 0.39141(17) 0.0158(11) Uani 1 1 d . . . . .
C46 C 1.1496(6) 1.1046(7) 0.10866(17) 0.0152(11) Uani 1 1 d . . . . .
C4 C 1.2614(6) 0.4216(8) 0.29932(19) 0.0230(13) Uani 1 1 d . . . . .
H4A H 1.330977 0.438264 0.279034 0.035 Uiso 1 1 calc GR . . . .
H4B H 1.172622 0.443364 0.287789 0.035 Uiso 1 1 calc GR . . . .
H4C H 1.264995 0.308272 0.308874 0.035 Uiso 1 1 calc GR . . . .
N6 N 1.2860(5) 0.5390(6) 0.33418(14) 0.0160(9) Uani 1 1 d . . . . .
H6 H 1.212944 0.520358 0.354174 0.019 Uiso 1 1 calc R . . . .
C1 C 1.2764(6) 0.7149(7) 0.32055(19) 0.0233(12) Uani 1 1 d . . . . .
H1A H 1.288383 0.788002 0.343393 0.035 Uiso 1 1 calc GR . . . .
H1B H 1.187882 0.734093 0.308599 0.035 Uiso 1 1 calc GR . . . .
H1C H 1.346861 0.736696 0.300825 0.035 Uiso 1 1 calc GR . . . .
N3 N 1.3067(5) 1.0387(6) 0.16580(14) 0.0156(9) Uani 1 1 d . . . . .
H3 H 1.379624 1.020389 0.145762 0.019 Uiso 1 1 calc R . . . .
C3 C 1.3164(6) 1.2148(7) 0.17948(19) 0.0226(12) Uani 1 1 d . . . . .
H3A H 1.306067 1.287953 0.156584 0.034 Uiso 1 1 calc GR . . . .
H3B H 1.404408 1.233347 0.191849 0.034 Uiso 1 1 calc GR . . . .
H3C H 1.245051 1.237171 0.198878 0.034 Uiso 1 1 calc GR . . . .
C2 C 1.3320(6) 0.9207(8) 0.20055(19) 0.0228(13) Uani 1 1 d . . . . .
H2A H 1.263763 0.938275 0.221170 0.034 Uiso 1 1 calc GR . . . .
H2B H 1.421658 0.941170 0.211663 0.034 Uiso 1 1 calc GR . . . .
H2C H 1.326863 0.807464 0.191000 0.034 Uiso 1 1 calc GR . . . .
N1 N 1.5203(5) 1.5874(6) 0.10223(15) 0.0192(10) Uani 1 1 d . . . . .
N2 N 1.0731(5) 1.0872(6) 0.39772(15) 0.0197(11) Uani 1 1 d . . . . .
C23 C 1.1977(8) 1.0874(9) 0.4635(2) 0.0322(16) Uani 1 1 d . . . . .
H23A H 1.183274 1.205602 0.466282 0.048 Uiso 1 1 calc GR . . . .
H23B H 1.284014 1.057470 0.475591 0.048 Uiso 1 1 calc GR . . . .
H23C H 1.124740 1.028149 0.476838 0.048 Uiso 1 1 calc GR . . . .
C5 C 1.3936(6) 1.5408(9) 0.0810(2) 0.0240(13) Uani 1 1 d . . . . .
H5A H 1.316419 1.596007 0.094031 0.029 Uiso 1 1 calc R . . . .
H5B H 1.379917 1.421091 0.083574 0.029 Uiso 1 1 calc R . . . .
C16 C 1.1995(7) 1.0415(9) 0.4189(2) 0.0252(14) Uani 1 1 d . . . . .
H16A H 1.276500 1.097143 0.405878 0.030 Uiso 1 1 calc R . . . .
H16B H 1.213661 0.921817 0.416292 0.030 Uiso 1 1 calc R . . . .
C6 C 1.3949(8) 1.5869(9) 0.0363(2) 0.0320(16) Uani 1 1 d . . . . .
H6A H 1.465241 1.524142 0.022614 0.048 Uiso 1 1 calc GR . . . .
H6B H 1.413287 1.704351 0.033420 0.048 Uiso 1 1 calc GR . . . .
H6C H 1.307173 1.561474 0.024488 0.048 Uiso 1 1 calc GR . . . .
C24 C 1.0564(6) 1.2442(7) 0.38480(17) 0.0208(12) Uani 1 1 d . . . . .
H24 H 0.975993 1.270046 0.370890 0.025 Uiso 1 1 calc R . . . .
C11 C 1.5366(6) 1.7445(7) 0.11509(17) 0.0200(11) Uani 1 1 d . . . . .
H11 H 1.616956 1.770612 0.128993 0.024 Uiso 1 1 calc R . . . .
O1 O 1.1411(5) 1.3572(6) 0.39018(14) 0.0271(10) Uani 1 1 d . . . . .
O11 O 1.4520(5) 1.8574(6) 0.10975(14) 0.0270(10) Uani 1 1 d . . . . .
C13 C 0.9008(8) 0.8960(10) 0.4280(2) 0.0344(17) Uani 1 1 d . . . . .
H13A H 0.830611 0.816692 0.420994 0.052 Uiso 1 1 calc GR . . . .
H13B H 0.860319 0.987518 0.442640 0.052 Uiso 1 1 calc GR . . . .
H13C H 0.968566 0.842527 0.444738 0.052 Uiso 1 1 calc GR . . . .
C10 C 1.6921(8) 1.3955(9) 0.0720(2) 0.0337(16) Uani 1 1 d . . . . .
H10A H 1.623809 1.344152 0.055080 0.051 Uiso 1 1 calc GR . . . .
H10B H 1.760824 1.314405 0.079027 0.051 Uiso 1 1 calc GR . . . .
H10C H 1.734252 1.486541 0.057637 0.051 Uiso 1 1 calc GR . . . .
C21 C 1.6252(7) 1.4606(8) 0.11011(19) 0.0245(14) Uani 1 1 d . . . . .
H21A H 1.583408 1.367864 0.124538 0.029 Uiso 1 1 calc R . . . .
H21B H 1.695357 1.508254 0.127528 0.029 Uiso 1 1 calc R . . . .
C22 C 0.9680(7) 0.9609(8) 0.3898(2) 0.0254(14) Uani 1 1 d . . . . .
H22A H 1.009653 0.867932 0.375421 0.030 Uiso 1 1 calc R . . . .
H22B H 0.898017 1.008682 0.372379 0.030 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 I3 3.1659(5) . ?
Pb1 I4 3.1854(5) . ?
Pb1 I5 3.2295(5) . ?
Pb1 I6 3.2276(5) . ?
Pb1 I7 3.3093(5) . ?
Pb1 I8 3.2036(5) . ?
Pb2 I3 3.2294(5) . ?
Pb2 I4 3.2275(5) 1_565 ?
Pb2 I5 3.1656(5) 1_565 ?
Pb2 I6 3.1853(5) . ?
Pb2 I7 3.2037(5) . ?
Pb2 I8 3.3091(5) 1_565 ?
Fe9 C7 2.063(6) . ?
Fe9 C12 2.043(6) . ?
Fe9 C14 2.059(6) . ?
Fe9 C15 2.061(6) . ?
Fe9 C19 2.050(6) . ?
Fe9 C27 2.056(6) . ?
Fe9 C35 2.042(6) . ?
Fe9 C40 2.041(6) . ?
Fe9 C41 2.058(6) . ?
Fe9 C46 2.035(6) . ?
Fe10 C8 2.071(6) . ?
Fe10 C9 2.040(6) . ?
Fe10 C17 2.056(6) . ?
Fe10 C18 2.060(6) . ?
Fe10 C20 2.053(6) . ?
Fe10 C26 2.053(6) . ?
Fe10 C38 2.040(6) . ?
Fe10 C39 2.042(6) . ?
Fe10 C43 2.058(6) . ?
Fe10 C45 2.034(6) . ?
C7 H7 0.9300 . ?
C7 C14 1.417(8) . ?
C7 C46 1.438(8) . ?
C8 H8 0.9300 . ?
C8 C18 1.418(8) . ?
C8 C45 1.444(8) . ?
C9 H9 0.9300 . ?
C9 C39 1.416(10) . ?
C9 C43 1.423(10) . ?
C12 H12 0.9300 . ?
C12 C40 1.413(10) . ?
C12 C41 1.430(10) . ?
C14 H14 0.9300 . ?
C14 C27 1.433(8) . ?
C15 H15 0.9300 . ?
C15 C19 1.415(9) . ?
C15 C41 1.419(9) . ?
C17 H17 0.9300 . ?
C17 C20 1.418(9) . ?
C17 C43 1.417(9) . ?
C18 H18 0.9300 . ?
C18 C26 1.430(8) . ?
C19 H19 0.9300 . ?
C19 C40 1.428(8) . ?
C20 H20 0.9300 . ?
C20 C39 1.428(9) . ?
C26 H26 0.9300 . ?
C26 C38 1.427(8) . ?
C27 H27 0.9300 . ?
C27 C35 1.434(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C46 1.492(8) . ?
C31 N3 1.509(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C45 1.500(8) . ?
C32 N6 1.515(7) . ?
C35 H35 0.9300 . ?
C35 C46 1.439(8) . ?
C38 H38 0.9300 . ?
C38 C45 1.434(8) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C43 H43 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 N6 1.502(7) . ?
N6 H6 0.9800 . ?
N6 C1 1.479(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
N3 H3 0.9800 . ?
N3 C3 1.481(7) . ?
N3 C2 1.504(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
N1 C5 1.466(8) . ?
N1 C11 1.335(8) . ?
N1 C21 1.462(8) . ?
N2 C16 1.461(8) . ?
N2 C24 1.335(8) . ?
N2 C22 1.461(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 C16 1.516(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.520(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C24 H24 0.9300 . ?
C24 O1 1.236(7) . ?
C11 H11 0.9300 . ?
C11 O11 1.234(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C22 1.510(9) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C21 1.506(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?

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 Pb1 I4 92.089(14) . . ?
I3 Pb1 I5 178.932(13) . . ?
I3 Pb1 I6 87.204(14) . . ?
I3 Pb1 I7 84.137(14) . . ?
I3 Pb1 I8 95.093(16) . . ?
I4 Pb1 I5 86.843(13) . . ?
I4 Pb1 I6 178.301(13) . . ?
I4 Pb1 I7 94.595(15) . . ?
I4 Pb1 I8 86.239(15) . . ?
I5 Pb1 I7 95.957(16) . . ?
I6 Pb1 I5 93.864(14) . . ?
I6 Pb1 I7 83.798(15) . . ?
I8 Pb1 I5 84.828(15) . . ?
I8 Pb1 I6 95.361(15) . . ?
I8 Pb1 I7 178.882(13) . . ?
I3 Pb2 I8 95.971(15) . 1_565 ?
I4 Pb2 I3 93.867(14) 1_565 . ?
I4 Pb2 I8 83.831(15) 1_565 1_565 ?
I5 Pb2 I3 178.927(13) 1_565 . ?
I5 Pb2 I4 87.207(14) 1_565 1_565 ?
I5 Pb2 I6 92.082(14) 1_565 . ?
I5 Pb2 I7 95.069(16) 1_565 . ?
I5 Pb2 I8 84.128(15) 1_565 1_565 ?
I6 Pb2 I3 86.845(13) . . ?
I6 Pb2 I4 178.317(13) . 1_565 ?
I6 Pb2 I7 86.211(15) . . ?
I6 Pb2 I8 94.581(15) . 1_565 ?
I7 Pb2 I3 84.846(15) . . ?
I7 Pb2 I4 95.370(15) . 1_565 ?
I7 Pb2 I8 178.889(13) . 1_565 ?
Pb1 I3 Pb2 77.375(15) . . ?
Pb1 I4 Pb2 77.117(15) . 1_545 ?
Pb2 I5 Pb1 77.367(15) 1_545 . ?
Pb2 I6 Pb1 77.127(15) . . ?
Pb2 I7 Pb1 75.713(14) . . ?
Pb1 I8 Pb2 75.707(14) . 1_545 ?
C12 Fe9 C7 156.4(3) . . ?
C12 Fe9 C14 161.4(3) . . ?
C12 Fe9 C15 68.0(3) . . ?
C12 Fe9 C19 68.2(3) . . ?
C12 Fe9 C27 123.7(3) . . ?
C12 Fe9 C41 40.8(3) . . ?
C14 Fe9 C7 40.2(2) . . ?
C14 Fe9 C15 122.3(3) . . ?
C15 Fe9 C7 109.3(2) . . ?
C19 Fe9 C7 126.0(2) . . ?
C19 Fe9 C14 108.6(2) . . ?
C19 Fe9 C15 40.3(2) . . ?
C19 Fe9 C27 120.7(2) . . ?
C19 Fe9 C41 68.1(3) . . ?
C27 Fe9 C7 68.5(2) . . ?
C27 Fe9 C14 40.7(2) . . ?
C27 Fe9 C15 156.4(3) . . ?
C27 Fe9 C41 161.2(3) . . ?
C35 Fe9 C7 68.9(2) . . ?
C35 Fe9 C12 106.1(3) . . ?
C35 Fe9 C14 68.7(2) . . ?
C35 Fe9 C15 162.0(2) . . ?
C35 Fe9 C19 155.2(2) . . ?
C35 Fe9 C27 41.0(2) . . ?
C35 Fe9 C41 124.3(3) . . ?
C40 Fe9 C7 162.4(3) . . ?
C40 Fe9 C12 40.5(3) . . ?
C40 Fe9 C14 125.2(3) . . ?
C40 Fe9 C15 68.2(3) . . ?
C40 Fe9 C19 40.9(2) . . ?
C40 Fe9 C27 106.5(3) . . ?
C40 Fe9 C35 119.1(2) . . ?
C40 Fe9 C41 68.4(3) . . ?
C41 Fe9 C7 121.8(3) . . ?
C41 Fe9 C14 156.8(3) . . ?
C41 Fe9 C15 40.3(3) . . ?
C46 Fe9 C7 41.1(2) . . ?
C46 Fe9 C12 119.9(3) . . ?
C46 Fe9 C14 68.7(2) . . ?
C46 Fe9 C15 125.5(2) . . ?
C46 Fe9 C19 162.6(2) . . ?
C46 Fe9 C27 69.2(2) . . ?
C46 Fe9 C35 41.3(2) . . ?
C46 Fe9 C40 154.7(2) . . ?
C46 Fe9 C41 107.2(3) . . ?
C9 Fe10 C8 156.4(3) . . ?
C9 Fe10 C17 68.0(3) . . ?
C9 Fe10 C18 161.3(3) . . ?
C9 Fe10 C20 68.3(3) . . ?
C9 Fe10 C26 123.7(3) . . ?
C9 Fe10 C39 40.6(3) . . ?
C9 Fe10 C43 40.6(3) . . ?
C17 Fe10 C8 109.3(2) . . ?
C17 Fe10 C18 122.5(3) . . ?
C17 Fe10 C43 40.3(3) . . ?
C18 Fe10 C8 40.2(2) . . ?
C20 Fe10 C8 125.8(2) . . ?
C20 Fe10 C17 40.4(2) . . ?
C20 Fe10 C18 108.6(2) . . ?
C20 Fe10 C43 68.2(3) . . ?
C26 Fe10 C8 68.5(2) . . ?
C26 Fe10 C17 156.5(3) . . ?
C26 Fe10 C18 40.7(2) . . ?
C26 Fe10 C20 120.7(2) . . ?
C26 Fe10 C43 161.0(3) . . ?
C38 Fe10 C8 68.8(2) . . ?
C38 Fe10 C9 106.2(3) . . ?
C38 Fe10 C17 162.1(2) . . ?
C38 Fe10 C18 68.4(2) . . ?
C38 Fe10 C20 155.2(2) . . ?
C38 Fe10 C26 40.8(2) . . ?
C38 Fe10 C39 119.3(2) . . ?
C38 Fe10 C43 124.4(3) . . ?
C39 Fe10 C8 162.2(3) . . ?
C39 Fe10 C17 68.1(3) . . ?
C39 Fe10 C18 125.1(3) . . ?
C39 Fe10 C20 40.8(2) . . ?
C39 Fe10 C26 106.5(3) . . ?
C39 Fe10 C43 68.3(3) . . ?
C43 Fe10 C8 121.9(3) . . ?
C43 Fe10 C18 157.0(3) . . ?
C45 Fe10 C8 41.2(2) . . ?
C45 Fe10 C9 119.9(3) . . ?
C45 Fe10 C17 125.6(2) . . ?
C45 Fe10 C18 68.6(2) . . ?
C45 Fe10 C20 162.7(2) . . ?
C45 Fe10 C26 69.1(2) . . ?
C45 Fe10 C38 41.2(2) . . ?
C45 Fe10 C39 154.8(2) . . ?
C45 Fe10 C43 107.3(3) . . ?
Fe9 C7 H7 127.4 . . ?
C14 C7 Fe9 69.7(3) . . ?
C14 C7 H7 126.0 . . ?
C14 C7 C46 108.1(5) . . ?
C46 C7 Fe9 68.4(3) . . ?
C46 C7 H7 126.0 . . ?
Fe10 C8 H8 127.7 . . ?
C18 C8 Fe10 69.5(3) . . ?
C18 C8 H8 126.3 . . ?
C18 C8 C45 107.4(5) . . ?
C45 C8 Fe10 68.0(3) . . ?
C45 C8 H8 126.3 . . ?
Fe10 C9 H9 125.7 . . ?
C39 C9 Fe10 69.8(4) . . ?
C39 C9 H9 125.8 . . ?
C39 C9 C43 108.4(6) . . ?
C43 C9 Fe10 70.4(4) . . ?
C43 C9 H9 125.8 . . ?
Fe9 C12 H12 125.9 . . ?
C40 C12 Fe9 69.7(4) . . ?
C40 C12 H12 125.9 . . ?
C40 C12 C41 108.3(6) . . ?
C41 C12 Fe9 70.2(4) . . ?
C41 C12 H12 125.9 . . ?
Fe9 C14 H14 126.4 . . ?
C7 C14 Fe9 70.1(3) . . ?
C7 C14 H14 125.6 . . ?
C7 C14 C27 108.8(5) . . ?
C27 C14 Fe9 69.5(3) . . ?
C27 C14 H14 125.6 . . ?
Fe9 C15 H15 126.6 . . ?
C19 C15 Fe9 69.4(3) . . ?
C19 C15 H15 125.8 . . ?
C19 C15 C41 108.5(6) . . ?
C41 C15 Fe9 69.7(4) . . ?
C41 C15 H15 125.8 . . ?
Fe10 C17 H17 126.3 . . ?
C20 C17 Fe10 69.7(3) . . ?
C20 C17 H17 125.7 . . ?
C43 C17 Fe10 69.9(4) . . ?
C43 C17 H17 125.7 . . ?
C43 C17 C20 108.7(6) . . ?
Fe10 C18 H18 126.4 . . ?
C8 C18 Fe10 70.3(3) . . ?
C8 C18 H18 125.4 . . ?
C8 C18 C26 109.1(5) . . ?
C26 C18 Fe10 69.4(3) . . ?
C26 C18 H18 125.4 . . ?
Fe9 C19 H19 126.0 . . ?
C15 C19 Fe9 70.3(3) . . ?
C15 C19 H19 126.0 . . ?
C15 C19 C40 108.0(6) . . ?
C40 C19 Fe9 69.2(3) . . ?
C40 C19 H19 126.0 . . ?
Fe10 C20 H20 126.2 . . ?
C17 C20 Fe10 69.9(3) . . ?
C17 C20 H20 126.2 . . ?
C17 C20 C39 107.5(6) . . ?
C39 C20 Fe10 69.2(3) . . ?
C39 C20 H20 126.2 . . ?
Fe10 C26 H26 126.3 . . ?
C18 C26 Fe10 69.9(3) . . ?
C18 C26 H26 126.3 . . ?
C38 C26 Fe10 69.1(3) . . ?
C38 C26 C18 107.5(5) . . ?
C38 C26 H26 126.3 . . ?
Fe9 C27 H27 126.6 . . ?
C14 C27 Fe9 69.8(3) . . ?
C14 C27 H27 126.2 . . ?
C14 C27 C35 107.5(5) . . ?
C35 C27 Fe9 69.0(3) . . ?
C35 C27 H27 126.2 . . ?
H31A C31 H31B 108.0 . . ?
C46 C31 H31A 109.3 . . ?
C46 C31 H31B 109.3 . . ?
C46 C31 N3 111.7(5) . . ?
N3 C31 H31A 109.3 . . ?
N3 C31 H31B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C45 C32 H32A 109.4 . . ?
C45 C32 H32B 109.4 . . ?
C45 C32 N6 111.1(5) . . ?
N6 C32 H32A 109.4 . . ?
N6 C32 H32B 109.4 . . ?
Fe9 C35 H35 126.4 . . ?
C27 C35 Fe9 70.0(3) . . ?
C27 C35 H35 126.0 . . ?
C27 C35 C46 108.0(5) . . ?
C46 C35 Fe9 69.1(3) . . ?
C46 C35 H35 126.0 . . ?
Fe10 C38 H38 126.5 . . ?
C26 C38 Fe10 70.1(3) . . ?
C26 C38 H38 125.8 . . ?
C26 C38 C45 108.3(5) . . ?
C45 C38 Fe10 69.1(3) . . ?
C45 C38 H38 125.8 . . ?
Fe10 C39 H39 125.9 . . ?
C9 C39 Fe10 69.6(4) . . ?
C9 C39 C20 107.9(6) . . ?
C9 C39 H39 126.1 . . ?
C20 C39 Fe10 70.0(3) . . ?
C20 C39 H39 126.1 . . ?
Fe9 C40 H40 125.7 . . ?
C12 C40 Fe9 69.9(4) . . ?
C12 C40 C19 107.8(6) . . ?
C12 C40 H40 126.1 . . ?
C19 C40 Fe9 69.9(3) . . ?
C19 C40 H40 126.1 . . ?
Fe9 C41 H41 126.3 . . ?
C12 C41 Fe9 69.0(4) . . ?
C12 C41 H41 126.3 . . ?
C15 C41 Fe9 70.0(4) . . ?
C15 C41 C12 107.5(6) . . ?
C15 C41 H41 126.3 . . ?
Fe10 C43 H43 126.5 . . ?
C9 C43 Fe10 69.0(4) . . ?
C9 C43 H43 126.3 . . ?
C17 C43 Fe10 69.8(4) . . ?
C17 C43 C9 107.5(6) . . ?
C17 C43 H43 126.3 . . ?
C8 C45 Fe10 70.8(3) . . ?
C8 C45 C32 126.2(5) . . ?
C32 C45 Fe10 125.5(4) . . ?
C38 C45 Fe10 69.6(3) . . ?
C38 C45 C8 107.6(5) . . ?
C38 C45 C32 126.2(5) . . ?
C7 C46 Fe9 70.5(3) . . ?
C7 C46 C31 126.4(5) . . ?
C7 C46 C35 107.6(5) . . ?
C31 C46 Fe9 125.7(4) . . ?
C35 C46 Fe9 69.6(3) . . ?
C35 C46 C31 126.0(5) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N6 C4 H4A 109.5 . . ?
N6 C4 H4B 109.5 . . ?
N6 C4 H4C 109.5 . . ?
C32 N6 H6 107.6 . . ?
C4 N6 C32 110.0(5) . . ?
C4 N6 H6 107.6 . . ?
C1 N6 C32 113.1(5) . . ?
C1 N6 C4 110.6(5) . . ?
C1 N6 H6 107.6 . . ?
N6 C1 H1A 109.5 . . ?
N6 C1 H1B 109.5 . . ?
N6 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C31 N3 H3 107.5 . . ?
C3 N3 C31 112.9(5) . . ?
C3 N3 H3 107.5 . . ?
C3 N3 C2 110.7(5) . . ?
C2 N3 C31 110.5(5) . . ?
C2 N3 H3 107.5 . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N3 C2 H2A 109.5 . . ?
N3 C2 H2B 109.5 . . ?
N3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C11 N1 C5 119.4(5) . . ?
C11 N1 C21 120.8(5) . . ?
C21 N1 C5 119.7(5) . . ?
C16 N2 C22 120.1(5) . . ?
C24 N2 C16 119.4(5) . . ?
C24 N2 C22 120.5(5) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C23 H23A 109.5 . . ?
C16 C23 H23B 109.5 . . ?
C16 C23 H23C 109.5 . . ?
N1 C5 H5A 108.9 . . ?
N1 C5 H5B 108.9 . . ?
N1 C5 C6 113.2(5) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
N2 C16 C23 113.1(5) . . ?
N2 C16 H16A 109.0 . . ?
N2 C16 H16B 109.0 . . ?
C23 C16 H16A 109.0 . . ?
C23 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C24 H24 118.0 . . ?
O1 C24 N2 124.0(6) . . ?
O1 C24 H24 118.0 . . ?
N1 C11 H11 117.9 . . ?
O11 C11 N1 124.3(6) . . ?
O11 C11 H11 117.9 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C22 C13 H13A 109.5 . . ?
C22 C13 H13B 109.5 . . ?
C22 C13 H13C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C21 C10 H10A 109.5 . . ?
C21 C10 H10B 109.5 . . ?
C21 C10 H10C 109.5 . . ?
N1 C21 C10 113.1(5) . . ?
N1 C21 H21A 109.0 . . ?
N1 C21 H21B 109.0 . . ?
C10 C21 H21A 109.0 . . ?
C10 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
N2 C22 C13 113.1(5) . . ?
N2 C22 H22A 109.0 . . ?
N2 C22 H22B 109.0 . . ?
C13 C22 H22A 109.0 . . ?
C13 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe9 C7 C14 C27 -58.9(4) . . . . ?
Fe9 C7 C46 C31 -120.6(6) . . . . ?
Fe9 C7 C46 C35 59.9(4) . . . . ?
Fe9 C12 C40 C19 -59.8(4) . . . . ?
Fe9 C12 C41 C15 59.7(4) . . . . ?
Fe9 C14 C27 C35 -58.8(4) . . . . ?
Fe9 C15 C19 C40 59.2(4) . . . . ?
Fe9 C15 C41 C12 -59.1(4) . . . . ?
Fe9 C19 C40 C12 59.8(4) . . . . ?
Fe9 C27 C35 C46 -58.9(4) . . . . ?
Fe9 C35 C46 C7 -60.5(4) . . . . ?
Fe9 C35 C46 C31 120.0(6) . . . . ?
Fe10 C8 C18 C26 -58.7(4) . . . . ?
Fe10 C8 C45 C32 -120.5(6) . . . . ?
Fe10 C8 C45 C38 60.2(4) . . . . ?
Fe10 C9 C39 C20 -59.8(4) . . . . ?
Fe10 C9 C43 C17 59.4(4) . . . . ?
Fe10 C17 C20 C39 59.2(4) . . . . ?
Fe10 C17 C43 C9 -58.9(4) . . . . ?
Fe10 C18 C26 C38 -59.1(4) . . . . ?
Fe10 C20 C39 C9 59.6(4) . . . . ?
Fe10 C26 C38 C45 -58.8(4) . . . . ?
Fe10 C38 C45 C8 -60.9(4) . . . . ?
Fe10 C38 C45 C32 119.7(6) . . . . ?
C7 C14 C27 Fe9 59.2(4) . . . . ?
C7 C14 C27 C35 0.4(7) . . . . ?
C8 C18 C26 Fe10 59.2(4) . . . . ?
C8 C18 C26 C38 0.1(7) . . . . ?
C14 C7 C46 Fe9 -58.6(4) . . . . ?
C14 C7 C46 C31 -179.2(5) . . . . ?
C14 C7 C46 C35 1.3(6) . . . . ?
C14 C27 C35 Fe9 59.3(4) . . . . ?
C14 C27 C35 C46 0.5(6) . . . . ?
C15 C19 C40 Fe9 -59.9(4) . . . . ?
C15 C19 C40 C12 -0.1(7) . . . . ?
C17 C20 C39 Fe10 -59.7(4) . . . . ?
C17 C20 C39 C9 -0.1(7) . . . . ?
C18 C8 C45 Fe10 -58.5(4) . . . . ?
C18 C8 C45 C32 -179.0(5) . . . . ?
C18 C8 C45 C38 1.6(6) . . . . ?
C18 C26 C38 Fe10 59.6(4) . . . . ?
C18 C26 C38 C45 0.9(6) . . . . ?
C19 C15 C41 Fe9 58.8(4) . . . . ?
C19 C15 C41 C12 -0.3(7) . . . . ?
C20 C17 C43 Fe10 59.1(4) . . . . ?
C20 C17 C43 C9 0.1(7) . . . . ?
C26 C38 C45 Fe10 59.3(4) . . . . ?
C26 C38 C45 C8 -1.5(6) . . . . ?
C26 C38 C45 C32 179.1(5) . . . . ?
C27 C35 C46 Fe9 59.5(4) . . . . ?
C27 C35 C46 C7 -1.1(6) . . . . ?
C27 C35 C46 C31 179.4(5) . . . . ?
C39 C9 C43 Fe10 -59.6(4) . . . . ?
C39 C9 C43 C17 -0.2(7) . . . . ?
C40 C12 C41 Fe9 -59.4(4) . . . . ?
C40 C12 C41 C15 0.2(7) . . . . ?
C41 C12 C40 Fe9 59.8(4) . . . . ?
C41 C12 C40 C19 -0.1(7) . . . . ?
C41 C15 C19 Fe9 -59.0(4) . . . . ?
C41 C15 C19 C40 0.2(7) . . . . ?
C43 C9 C39 Fe10 60.0(4) . . . . ?
C43 C9 C39 C20 0.2(7) . . . . ?
C43 C17 C20 Fe10 -59.2(4) . . . . ?
C43 C17 C20 C39 0.0(7) . . . . ?
C45 C8 C18 Fe10 57.6(4) . . . . ?
C45 C8 C18 C26 -1.1(7) . . . . ?
C45 C32 N6 C4 -175.4(5) . . . . ?
C45 C32 N6 C1 60.4(6) . . . . ?
C46 C7 C14 Fe9 57.8(4) . . . . ?
C46 C7 C14 C27 -1.0(7) . . . . ?
C46 C31 N3 C3 60.4(6) . . . . ?
C46 C31 N3 C2 -175.0(5) . . . . ?
N6 C32 C45 Fe10 157.1(4) . . . . ?
N6 C32 C45 C8 -111.7(6) . . . . ?
N6 C32 C45 C38 67.6(7) . . . . ?
N3 C31 C46 Fe9 157.0(4) . . . . ?
N3 C31 C46 C7 -111.9(6) . . . . ?
N3 C31 C46 C35 67.5(7) . . . . ?
C5 N1 C11 O11 -1.4(9) . . . . ?
C5 N1 C21 C10 66.6(8) . . . . ?
C16 N2 C24 O1 -1.4(9) . . . . ?
C16 N2 C22 C13 66.7(8) . . . . ?
C24 N2 C16 C23 81.9(7) . . . . ?
C24 N2 C22 C13 -115.1(7) . . . . ?
C11 N1 C5 C6 81.8(7) . . . . ?
C11 N1 C21 C10 -115.2(7) . . . . ?
C21 N1 C5 C6 -100.1(7) . . . . ?
C21 N1 C11 O11 -179.5(6) . . . . ?
C22 N2 C16 C23 -99.8(7) . . . . ?
C22 N2 C24 O1 -179.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
