#------------------------------------------------------------------------------
#$Date: 2025-11-26 23:03:20 +0100 (Wed 26 de Nov de 2025) $
#$Revision: 303426 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/51/7135190.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7135190
loop_
_publ_author_name
'Xu, Zhe-Kun'
'Wang, Zhong-Xia'
_publ_section_title
;
 A low-dimensional ferrocenium lead-iodide perovskite ferroelastic with a
 narrow band gap.
;
_journal_issue                   81
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              15810
_journal_page_last               15813
_journal_paper_doi               10.1039/d5cc03384e
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'I3 Pb1, C4.998 Fe1, 0.714(C7)'
_chemical_formula_sum            'C9.99 Fe I3 Pb'
_chemical_formula_weight         763.78
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2025-10-15 deposited with the CCDC.	2025-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.9271(6)
_cell_length_b                   10.9271(6)
_cell_length_c                   8.1291(3)
_cell_measurement_reflns_used    1855
_cell_measurement_temperature    372.98(16)
_cell_measurement_theta_max      27.4990
_cell_measurement_theta_min      3.2910
_cell_volume                     840.59(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      372.98(16)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  28.00   0.50    2.00    --   -5.21 -99.00 -30.00   54
  2  ω    -17.00  24.00   0.50    2.00    --   -5.21 -99.00 -60.00   82
  3  ω    -33.00  41.00   0.50    2.00    --   -5.21  88.00-156.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0620594000
_diffrn_orient_matrix_UB_12      0.0062653000
_diffrn_orient_matrix_UB_13      -0.0358254000
_diffrn_orient_matrix_UB_21      0.0360381000
_diffrn_orient_matrix_UB_22      0.0738157000
_diffrn_orient_matrix_UB_23      0.0151493000
_diffrn_orient_matrix_UB_31      0.0214704000
_diffrn_orient_matrix_UB_32      -0.0114489000
_diffrn_orient_matrix_UB_33      0.0781077000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3929
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.686
_diffrn_reflns_theta_min         2.152
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    16.345
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.108a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dull dark green'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    3.018
_exptl_crystal_description       prism
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.211
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         474
_refine_ls_number_restraints     338
_refine_ls_restrained_S_all      0.790
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0529
_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)+(0.0962P)²+1.4548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1525
_reflns_Friedel_coverage         0.000
_reflns_number_gt                352
_reflns_number_total             474
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc03384e3.cif
_cod_data_source_block           Fc_PbI3_373K
_cod_original_cell_volume        840.59(10)
_cod_database_code               7135190
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C H Fe I Pb'
_chemical_oxdiff_usercomment     \
_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.
;
_shelx_estimated_absorpt_t_max   0.292
_shelx_estimated_absorpt_t_min   0.292
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Restrained distances
 Fe1-C1 = Fe1-C8
 1.98 with sigma of 0.02
 C1-C2 = C1-C3 = C1-C4 = C1-C5 = C1-C6 = C1-C7
 1.9 with sigma of 0.02
 C2-C9 = C3-C10 = C4-C11 = C5-C12 = C6-C13 = C7-C14
 2.13 with sigma of 0.02
 Fe1-C2 = Fe1-C3 = Fe1-C4 = Fe1-C5 = Fe1-C6 = Fe1-C7 = Fe1-C9 = Fe1-C10 = Fe1-
 C11 = Fe1-C12 = Fe1-C13 = Fe1-C14
 1.95 with sigma of 0.02
 C8-C9 = C8-C10 = C8-C11 = C8-C12 = C8-C13 = C8-C14
 2 with sigma of 0.03
 C2-C3 = C3-C4 = C4-C5 = C5-C6 = C6-C7 = C7-C2
 1.6 with sigma of 0.15
 C9-C10 = C10-C11 = C11-C12 = C12-C13 = C13-C14 = C14-C9
 1.6 with sigma of 0.15
2. Uiso/Uaniso restraints and constraints
Uanis(C8) = Uanis(C10) = Uanis(C11) = Uanis(C9) = Uanis(C12) = Uanis(C14) =
Uanis(C13) = Uanis(C1) = Uanis(C4) = Uanis(C3) = Uanis(C5) = Uanis(C6) =
Uanis(C7) = Uanis(C2)
3. Rigid body (RIGU) restrains
 Fe1, C1, C6, C3, C4, C2, C5, C7, C10, C9, C14, C11, C13, C12, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Others
 Fixed Sof: C1(0.0595) C6(0.0595) C3(0.0595) C4(0.0595) C2(0.0595) C5(0.0595)
 C7(0.0595) C10(0.0595) C9(0.0595) C14(0.0595) C11(0.0595) C13(0.0595)
 C12(0.0595) C8(0.0595)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.850
_oxdiff_exptl_absorpt_empirical_full_min 0.433
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'
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 0.000000 1.000000 0.500000 0.0729(5) Uani 1 12 d S T P . .
I1 I 0.26473(17) 1.13236(8) 0.750000 0.1188(7) Uani 1 4 d S T P . .
Fe1 Fe 0.666667 1.333333 0.250000 0.0770(11) Uani 1 12 d DS T P . .
C1 C 0.651(7) 1.397(6) 0.024(3) 0.088(7) Uani 0.0595 1 d D . P A -1
C6 C 0.675(15) 1.514(7) 0.207(6) 0.088(7) Uani 0.0595 1 d D . P A -1
C3 C 0.655(11) 1.227(6) 0.050(4) 0.088(7) Uani 0.0595 1 d D . P A -1
C4 C 0.508(5) 1.218(8) 0.102(6) 0.088(7) Uani 0.0595 1 d D . P A -1
C2 C 0.798(9) 1.358(14) 0.071(7) 0.088(7) Uani 0.0595 1 d D . P A -1
C5 C 0.509(8) 1.359(13) 0.182(6) 0.088(7) Uani 0.0595 1 d D . P A -1
C7 C 0.820(7) 1.502(8) 0.145(9) 0.088(7) Uani 0.0595 1 d D . P A -1
C10 C 0.593(10) 1.131(3) 0.286(6) 0.088(7) Uani 0.0595 1 d D . P A -1
C9 C 0.785(10) 1.250(11) 0.293(7) 0.088(7) Uani 0.0595 1 d D . P A -1
C14 C 0.846(4) 1.418(11) 0.371(8) 0.088(7) Uani 0.0595 1 d D . P A -1
C11 C 0.490(4) 1.206(8) 0.363(7) 0.088(7) Uani 0.0595 1 d D . P A -1
C13 C 0.735(13) 1.465(5) 0.437(6) 0.088(7) Uani 0.0595 1 d D . P A -1
C12 C 0.570(9) 1.368(11) 0.432(5) 0.088(7) Uani 0.0595 1 d D . P A -1
C8 C 0.672(7) 1.263(5) 0.476(3) 0.088(7) Uani 0.0595 1 d D . P A -1
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'
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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D5CC03384E 2025
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 I1 180.0 . 13_576 ?
I1 Pb1 I1 84.53(3) 14_456 15_666 ?
I1 Pb1 I1 84.53(3) 2_675 3_465 ?
I1 Pb1 I1 95.47(3) . 14_456 ?
I1 Pb1 I1 95.47(3) 13_576 3_465 ?
I1 Pb1 I1 84.53(3) 13_576 14_456 ?
I1 Pb1 I1 84.53(3) 13_576 15_666 ?
I1 Pb1 I1 84.53(3) . 2_675 ?
I1 Pb1 I1 84.53(3) . 3_465 ?
I1 Pb1 I1 95.47(3) 13_576 2_675 ?
I1 Pb1 I1 95.47(3) 14_456 3_465 ?
I1 Pb1 I1 180.0 14_456 2_675 ?
I1 Pb1 I1 180.0 15_666 3_465 ?
I1 Pb1 I1 95.47(3) . 15_666 ?
I1 Pb1 I1 95.47(3) 2_675 15_666 ?
Pb1 I1 Pb1 78.10(4) . 4_575 ?
C6 Fe1 C3 114.0(12) . . ?
C6 Fe1 C4 97(3) . . ?
C6 Fe1 C2 94(4) . . ?
C6 Fe1 C5 54(4) . . ?
C6 Fe1 C7 52(4) . . ?
C6 Fe1 C10 161(5) . . ?
C6 Fe1 C9 142(5) . . ?
C6 Fe1 C14 95(4) . . ?
C6 Fe1 C11 109(5) . . ?
C6 Fe1 C13 65.7(8) . . ?
C6 Fe1 C12 73(4) . . ?
C3 Fe1 C2 45(4) . . ?
C4 Fe1 C3 48(3) . . ?
C4 Fe1 C2 89(4) . . ?
C4 Fe1 C13 146(5) . . ?
C4 Fe1 C12 102(3) . . ?
C5 Fe1 C3 93(4) . . ?
C5 Fe1 C4 50(4) . . ?
C5 Fe1 C2 113.9(13) . . ?
C5 Fe1 C7 98(3) . . ?
C5 Fe1 C14 145(5) . . ?
C5 Fe1 C11 67(3) . . ?
C5 Fe1 C13 99(4) . . ?
C5 Fe1 C12 65.8(9) . . ?
C7 Fe1 C3 88(4) . . ?
C7 Fe1 C4 113.8(13) . . ?
C7 Fe1 C2 47(4) . . ?
C7 Fe1 C14 65.9(8) . . ?
C7 Fe1 C13 79(4) . . ?
C7 Fe1 C12 116(4) . . ?
C10 Fe1 C3 65.6(9) . . ?
C10 Fe1 C4 69(3) . . ?
C10 Fe1 C2 97(4) . . ?
C10 Fe1 C5 108(5) . . ?
C10 Fe1 C7 143(5) . . ?
C10 Fe1 C14 102(4) . . ?
C10 Fe1 C11 55(3) . . ?
C10 Fe1 C13 120.1(15) . . ?
C10 Fe1 C12 98(4) . . ?
C9 Fe1 C3 75(3) . . ?
C9 Fe1 C4 113(4) . . ?
C9 Fe1 C2 65.7(8) . . ?
C9 Fe1 C5 162(5) . . ?
C9 Fe1 C7 93(4) . . ?
C9 Fe1 C10 56(4) . . ?
C9 Fe1 C14 52(4) . . ?
C9 Fe1 C11 104(3) . . ?
C9 Fe1 C13 96(4) . . ?
C9 Fe1 C12 120.1(15) . . ?
C14 Fe1 C3 117(5) . . ?
C14 Fe1 C4 164(5) . . ?
C14 Fe1 C2 80(4) . . ?
C14 Fe1 C13 49(4) . . ?
C14 Fe1 C12 92(4) . . ?
C11 Fe1 C3 103(3) . . ?
C11 Fe1 C4 65.8(9) . . ?
C11 Fe1 C2 147(4) . . ?
C11 Fe1 C7 162(4) . . ?
C11 Fe1 C14 119.8(16) . . ?
C11 Fe1 C13 92(4) . . ?
C11 Fe1 C12 49(4) . . ?
C13 Fe1 C3 164(5) . . ?
C13 Fe1 C2 119(5) . . ?
C13 Fe1 C12 47(4) . . ?
C12 Fe1 C3 149(5) . . ?
C12 Fe1 C2 163(4) . . ?
C6 C1 Fe1 60.2(8) . . ?
C6 C1 C4 101(4) . . ?
C6 C1 C7 54(4) . . ?
C3 C1 Fe1 60.6(9) . . ?
C3 C1 C6 120.6(14) . . ?
C3 C1 C4 50(4) . . ?
C3 C1 C2 47(4) . . ?
C3 C1 C5 97(4) . . ?
C3 C1 C7 92(4) . . ?
C4 C1 Fe1 60.3(9) . . ?
C2 C1 Fe1 60.6(8) . . ?
C2 C1 C6 98(4) . . ?
C2 C1 C4 93(4) . . ?
C2 C1 C5 120.5(14) . . ?
C2 C1 C7 49(4) . . ?
C5 C1 Fe1 60.2(9) . . ?
C5 C1 C6 56(4) . . ?
C5 C1 C4 52(4) . . ?
C5 C1 C7 103(4) . . ?
C7 C1 Fe1 60.2(8) . . ?
C7 C1 C4 119.9(15) . . ?
C1 C6 Fe1 62.6(9) . . ?
C5 C6 Fe1 63(2) . . ?
C5 C6 C1 62(2) . . ?
C7 C6 Fe1 64(2) . . ?
C7 C6 C1 63(2) . . ?
C7 C6 C5 116(3) . . ?
C1 C3 Fe1 62.5(9) . . ?
C4 C3 Fe1 65.6(18) . . ?
C4 C3 C1 65(2) . . ?
C2 C3 Fe1 67(2) . . ?
C2 C3 C1 66(2) . . ?
C2 C3 C4 123(3) . . ?
C1 C4 Fe1 62.5(9) . . ?
C3 C4 Fe1 66(2) . . ?
C3 C4 C1 64.7(19) . . ?
C3 C4 C5 120(3) . . ?
C5 C4 Fe1 64.7(19) . . ?
C5 C4 C1 64(2) . . ?
C1 C2 Fe1 62.5(9) . . ?
C3 C2 Fe1 67(2) . . ?
C3 C2 C1 66(2) . . ?
C3 C2 C7 124(3) . . ?
C7 C2 Fe1 66(2) . . ?
C7 C2 C1 65(2) . . ?
C1 C5 Fe1 62.6(9) . . ?
C6 C5 Fe1 63.0(19) . . ?
C6 C5 C1 62(2) . . ?
C4 C5 Fe1 65(2) . . ?
C4 C5 C1 64(2) . . ?
C4 C5 C6 117(3) . . ?
C1 C7 Fe1 62.6(9) . . ?
C6 C7 Fe1 64(2) . . ?
C6 C7 C1 63(2) . . ?
C2 C7 Fe1 67(2) . . ?
C2 C7 C1 65(2) . . ?
C2 C7 C6 120(3) . . ?
Fe1 C10 C8 61.0(9) . . ?
C9 C10 Fe1 62.0(19) . . ?
C9 C10 C8 62(2) . . ?
C11 C10 Fe1 63(2) . . ?
C11 C10 C9 115(3) . . ?
C11 C10 C8 63.0(19) . . ?
Fe1 C9 C8 61.0(9) . . ?
C10 C9 Fe1 62(2) . . ?
C10 C9 C8 63(2) . . ?
C14 C9 Fe1 64(2) . . ?
C14 C9 C10 117(3) . . ?
C14 C9 C8 64(2) . . ?
Fe1 C14 C8 60.9(9) . . ?
C9 C14 Fe1 64(2) . . ?
C9 C14 C8 64(2) . . ?
C13 C14 Fe1 66(2) . . ?
C13 C14 C9 121(3) . . ?
C13 C14 C8 65(2) . . ?
Fe1 C11 C8 61.0(9) . . ?
C10 C11 Fe1 62.6(18) . . ?
C10 C11 C8 63(2) . . ?
C12 C11 Fe1 66(2) . . ?
C12 C11 C10 119(3) . . ?
C12 C11 C8 66(2) . . ?
Fe1 C13 C8 61.0(9) . . ?
C14 C13 Fe1 65(2) . . ?
C14 C13 C8 66(2) . . ?
C12 C13 Fe1 66(2) . . ?
C12 C13 C14 124(3) . . ?
C12 C13 C8 67(3) . . ?
Fe1 C12 C8 60.9(9) . . ?
C11 C12 Fe1 65.2(19) . . ?
C11 C12 C8 66(2) . . ?
C13 C12 Fe1 66(2) . . ?
C13 C12 C11 124(3) . . ?
C13 C12 C8 66(2) . . ?
C10 C8 Fe1 58.7(9) . . ?
C10 C8 C14 100(4) . . ?
C9 C8 Fe1 58.7(8) . . ?
C9 C8 C10 55(4) . . ?
C9 C8 C14 52(4) . . ?
C14 C8 Fe1 58.7(8) . . ?
C11 C8 Fe1 58.7(9) . . ?
C11 C8 C10 54(3) . . ?
C11 C8 C9 101(3) . . ?
C11 C8 C14 116.7(16) . . ?
C13 C8 Fe1 59.1(9) . . ?
C13 C8 C10 117.7(13) . . ?
C13 C8 C9 95(4) . . ?
C13 C8 C14 48(4) . . ?
C13 C8 C11 91(4) . . ?
C13 C8 C12 47(4) . . ?
C12 C8 Fe1 59.0(9) . . ?
C12 C8 C10 96(3) . . ?
C12 C8 C9 117.3(14) . . ?
C12 C8 C14 90(4) . . ?
C12 C8 C11 49(4) . . ?
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 3.2258(13) . ?
Pb1 I1 3.2258(13) 15_666 ?
Pb1 I1 3.2258(13) 2_675 ?
Pb1 I1 3.2258(13) 13_576 ?
Pb1 I1 3.2258(13) 3_465 ?
Pb1 I1 3.2258(13) 14_456 ?
Fe1 C6 1.96(2) . ?
Fe1 C3 1.97(2) . ?
Fe1 C4 1.96(2) . ?
Fe1 C2 1.97(2) . ?
Fe1 C5 1.96(2) . ?
Fe1 C7 1.96(2) . ?
Fe1 C10 1.96(2) . ?
Fe1 C9 1.96(2) . ?
Fe1 C14 1.96(2) . ?
Fe1 C11 1.96(2) . ?
Fe1 C13 1.96(2) . ?
Fe1 C12 1.97(2) . ?
C1 C6 1.90(2) . ?
C1 C3 1.89(2) . ?
C1 C4 1.90(2) . ?
C1 C2 1.89(2) . ?
C1 C5 1.89(2) . ?
C1 C7 1.90(2) . ?
C6 C5 1.77(11) . ?
C6 C7 1.73(12) . ?
C3 C4 1.61(11) . ?
C3 C2 1.52(11) . ?
C4 C5 1.66(11) . ?
C2 C7 1.58(12) . ?
C10 C9 1.84(11) . ?
C10 C11 1.80(10) . ?
C10 C8 1.99(3) . ?
C9 C14 1.73(12) . ?
C9 C8 1.99(3) . ?
C14 C13 1.63(12) . ?
C14 C8 1.99(3) . ?
C11 C12 1.63(11) . ?
C11 C8 1.99(3) . ?
C13 C12 1.57(12) . ?
C13 C8 1.98(3) . ?
C12 C8 1.99(3) . ?
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
Fe1 C1 C6 C5 -72.4(19) . . . . ?
Fe1 C1 C6 C7 73.0(18) . . . . ?
Fe1 C1 C3 C4 74.3(15) . . . . ?
Fe1 C1 C3 C2 -75.7(19) . . . . ?
Fe1 C1 C4 C3 -74.9(19) . . . . ?
Fe1 C1 C4 C5 73.7(16) . . . . ?
Fe1 C1 C2 C3 75.7(17) . . . . ?
Fe1 C1 C2 C7 -74.5(19) . . . . ?
Fe1 C1 C5 C6 72.3(16) . . . . ?
Fe1 C1 C5 C4 -73.9(19) . . . . ?
Fe1 C1 C7 C6 -72.9(19) . . . . ?
Fe1 C1 C7 C2 75.2(18) . . . . ?
Fe1 C6 C5 C1 -71.7(16) . . . . ?
Fe1 C6 C5 C4 -37(2) . . . . ?
Fe1 C6 C7 C1 71.1(17) . . . . ?
Fe1 C6 C7 C2 37.6(19) . . . . ?
Fe1 C3 C4 C1 69.6(14) . . . . ?
Fe1 C3 C4 C5 36.8(19) . . . . ?
Fe1 C3 C2 C1 -68.7(14) . . . . ?
Fe1 C3 C2 C7 -36(2) . . . . ?
Fe1 C4 C5 C1 70.3(15) . . . . ?
Fe1 C4 C5 C6 36.7(17) . . . . ?
Fe1 C2 C7 C1 -69.3(15) . . . . ?
Fe1 C2 C7 C6 -36.6(19) . . . . ?
Fe1 C10 C9 C14 34.1(18) . . . . ?
Fe1 C10 C9 C8 70.0(16) . . . . ?
Fe1 C10 C11 C12 -34(2) . . . . ?
Fe1 C10 C11 C8 -69.5(15) . . . . ?
Fe1 C9 C14 C13 34(2) . . . . ?
Fe1 C9 C14 C8 68.7(16) . . . . ?
Fe1 C14 C13 C12 32(2) . . . . ?
Fe1 C14 C13 C8 67.7(15) . . . . ?
Fe1 C11 C12 C13 -33(3) . . . . ?
Fe1 C11 C12 C8 -67.7(14) . . . . ?
Fe1 C13 C12 C11 33(2) . . . . ?
Fe1 C13 C12 C8 67.1(14) . . . . ?
C1 C6 C5 Fe1 71.7(16) . . . . ?
C1 C6 C5 C4 34.2(18) . . . . ?
C1 C6 C7 Fe1 -71.1(17) . . . . ?
C1 C6 C7 C2 -34(2) . . . . ?
C1 C3 C4 Fe1 -69.6(14) . . . . ?
C1 C3 C4 C5 -33(2) . . . . ?
C1 C3 C2 Fe1 68.7(14) . . . . ?
C1 C3 C2 C7 33(2) . . . . ?
C1 C4 C5 Fe1 -70.3(15) . . . . ?
C1 C4 C5 C6 -33.6(19) . . . . ?
C1 C2 C7 Fe1 69.3(15) . . . . ?
C1 C2 C7 C6 32.8(19) . . . . ?
C6 C1 C3 Fe1 5(7) . . . . ?
C6 C1 C3 C4 79(6) . . . . ?
C6 C1 C3 C2 -71(6) . . . . ?
C6 C1 C4 Fe1 -46(3) . . . . ?
C6 C1 C4 C3 -121(4) . . . . ?
C6 C1 C4 C5 28(3) . . . . ?
C6 C1 C2 Fe1 49(4) . . . . ?
C6 C1 C2 C3 125(4) . . . . ?
C6 C1 C2 C7 -26(3) . . . . ?
C6 C1 C5 Fe1 -72.3(16) . . . . ?
C6 C1 C5 C4 -146(2) . . . . ?
C6 C1 C7 Fe1 72.9(19) . . . . ?
C6 C1 C7 C2 148(3) . . . . ?
C3 C1 C6 Fe1 -5(7) . . . . ?
C3 C1 C6 C5 -77(6) . . . . ?
C3 C1 C6 C7 68(6) . . . . ?
C3 C1 C4 Fe1 74.9(19) . . . . ?
C3 C1 C4 C5 149(3) . . . . ?
C3 C1 C2 Fe1 -75.7(16) . . . . ?
C3 C1 C2 C7 -150(2) . . . . ?
C3 C1 C5 Fe1 50(3) . . . . ?
C3 C1 C5 C6 122(4) . . . . ?
C3 C1 C5 C4 -24(3) . . . . ?
C3 C1 C7 Fe1 -54(3) . . . . ?
C3 C1 C7 C6 -127(3) . . . . ?
C3 C1 C7 C2 21(2) . . . . ?
C3 C4 C5 Fe1 -37(2) . . . . ?
C3 C4 C5 C1 33(2) . . . . ?
C3 C4 C5 C6 0(3) . . . . ?
C3 C2 C7 Fe1 36(2) . . . . ?
C3 C2 C7 C1 -33(2) . . . . ?
C3 C2 C7 C6 0(3) . . . . ?
C4 C1 C6 Fe1 46(4) . . . . ?
C4 C1 C6 C5 -27(3) . . . . ?
C4 C1 C6 C7 119(3) . . . . ?
C4 C1 C3 Fe1 -74.3(15) . . . . ?
C4 C1 C3 C2 -150(2) . . . . ?
C4 C1 C2 Fe1 -53(3) . . . . ?
C4 C1 C2 C3 23(2) . . . . ?
C4 C1 C2 C7 -128(3) . . . . ?
C4 C1 C5 Fe1 73.9(19) . . . . ?
C4 C1 C5 C6 146(2) . . . . ?
C4 C1 C7 Fe1 -9(5) . . . . ?
C4 C1 C7 C6 -82(5) . . . . ?
C4 C1 C7 C2 66(5) . . . . ?
C4 C3 C2 Fe1 36(2) . . . . ?
C4 C3 C2 C1 -33(2) . . . . ?
C4 C3 C2 C7 0(4) . . . . ?
C2 C1 C6 Fe1 -49(4) . . . . ?
C2 C1 C6 C5 -122(4) . . . . ?
C2 C1 C6 C7 24(3) . . . . ?
C2 C1 C3 Fe1 75.7(19) . . . . ?
C2 C1 C3 C4 150(2) . . . . ?
C2 C1 C4 Fe1 53(3) . . . . ?
C2 C1 C4 C3 -22(3) . . . . ?
C2 C1 C4 C5 127(3) . . . . ?
C2 C1 C5 Fe1 6(6) . . . . ?
C2 C1 C5 C6 78(6) . . . . ?
C2 C1 C5 C4 -68(6) . . . . ?
C2 C1 C7 Fe1 -75.2(18) . . . . ?
C2 C1 C7 C6 -148(3) . . . . ?
C2 C3 C4 Fe1 -36(2) . . . . ?
C2 C3 C4 C1 33(2) . . . . ?
C2 C3 C4 C5 1(4) . . . . ?
C5 C1 C6 Fe1 72.4(19) . . . . ?
C5 C1 C6 C7 145(3) . . . . ?
C5 C1 C3 Fe1 -50(3) . . . . ?
C5 C1 C3 C4 25(3) . . . . ?
C5 C1 C3 C2 -125(3) . . . . ?
C5 C1 C4 Fe1 -73.7(16) . . . . ?
C5 C1 C4 C3 -149(3) . . . . ?
C5 C1 C2 Fe1 -6(6) . . . . ?
C5 C1 C2 C3 70(6) . . . . ?
C5 C1 C2 C7 -80(6) . . . . ?
C5 C1 C7 Fe1 44(4) . . . . ?
C5 C1 C7 C6 -29(3) . . . . ?
C5 C1 C7 C2 119(4) . . . . ?
C5 C6 C7 Fe1 -37.2(18) . . . . ?
C5 C6 C7 C1 33.8(17) . . . . ?
C5 C6 C7 C2 0(3) . . . . ?
C7 C1 C6 Fe1 -73.0(18) . . . . ?
C7 C1 C6 C5 -145(2) . . . . ?
C7 C1 C3 Fe1 54(3) . . . . ?
C7 C1 C3 C4 128(3) . . . . ?
C7 C1 C3 C2 -22(3) . . . . ?
C7 C1 C4 Fe1 9(5) . . . . ?
C7 C1 C4 C3 -66(5) . . . . ?
C7 C1 C4 C5 83(5) . . . . ?
C7 C1 C2 Fe1 74.5(19) . . . . ?
C7 C1 C2 C3 150(2) . . . . ?
C7 C1 C5 Fe1 -44(4) . . . . ?
C7 C1 C5 C6 28(3) . . . . ?
C7 C1 C5 C4 -118(4) . . . . ?
C7 C6 C5 Fe1 37.5(16) . . . . ?
C7 C6 C5 C1 -34.1(18) . . . . ?
C7 C6 C5 C4 0(3) . . . . ?
C10 C9 C14 Fe1 -33.5(19) . . . . ?
C10 C9 C14 C13 1(3) . . . . ?
C10 C9 C14 C8 35.2(19) . . . . ?
C10 C11 C12 Fe1 33(2) . . . . ?
C10 C11 C12 C13 0(4) . . . . ?
C10 C11 C12 C8 -35(2) . . . . ?
C9 C10 C11 Fe1 34.0(17) . . . . ?
C9 C10 C11 C12 0(4) . . . . ?
C9 C10 C11 C8 -36(2) . . . . ?
C9 C14 C13 Fe1 -34(2) . . . . ?
C9 C14 C13 C12 -1(4) . . . . ?
C9 C14 C13 C8 34(2) . . . . ?
C14 C13 C12 Fe1 -32(3) . . . . ?
C14 C13 C12 C11 1(4) . . . . ?
C14 C13 C12 C8 35(2) . . . . ?
C11 C10 C9 Fe1 -34(2) . . . . ?
C11 C10 C9 C14 0(3) . . . . ?
C11 C10 C9 C8 35.8(19) . . . . ?
C8 C10 C9 Fe1 -70.0(16) . . . . ?
C8 C10 C9 C14 -36(2) . . . . ?
C8 C10 C11 Fe1 69.5(15) . . . . ?
C8 C10 C11 C12 35(2) . . . . ?
C8 C9 C14 Fe1 -68.7(16) . . . . ?
C8 C9 C14 C13 -35(2) . . . . ?
C8 C14 C13 Fe1 -67.7(15) . . . . ?
C8 C14 C13 C12 -35(3) . . . . ?
C8 C11 C12 Fe1 67.7(14) . . . . ?
C8 C11 C12 C13 34(2) . . . . ?
C8 C13 C12 Fe1 -67.1(14) . . . . ?
C8 C13 C12 C11 -34(3) . . . . ?
