#------------------------------------------------------------------------------
#$Date: 2020-02-29 01:45:57 +0200 (Sat, 29 Feb 2020) $
#$Revision: 248547 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/42/4134280.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_4134280
loop_
_publ_author_name
'Zhang, Han-Yue'
'Song, Xian-Jiang'
'Chen, Xiao-Gang'
'Zhang, Zhi-Xu'
'You, Yu-Meng'
'Tang, Yuan-Yuan'
'Xiong, Ren-Gen'
_publ_section_title
;
 Observation of vortex domains in a two-dimensional lead iodide perovskite
 ferroelectric.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00371
_journal_year                    2020
_chemical_formula_moiety         'I10 Pb3, 2(I8 Pb2), 12(C5 H10 F2 N)'
_chemical_formula_sum            'C60 H120 F24 I26 N12 Pb7'
_chemical_formula_weight         6215.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 110.546(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   25.1842(5)
_cell_length_b                   8.7380(2)
_cell_length_c                   32.9196(7)
_cell_measurement_reflns_used    27615
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      29.3450
_cell_measurement_theta_min      2.4660
_cell_volume                     6783.5(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1458
_diffrn_reflns_av_unetI/netI     0.0893
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            56636
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.905
_diffrn_reflns_theta_min         2.486
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    14.639
_exptl_absorpt_correction_T_max  0.04
_exptl_absorpt_correction_T_min  0.017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.043
_exptl_crystal_description       prism
_exptl_crystal_F_000             5464
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         6.376
_refine_diff_density_min         -3.459
_refine_diff_density_rms         0.390
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.508(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         16568
_refine_ls_number_restraints     521
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0936
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1525P)²+136.3916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2644
_refine_ls_wR_factor_ref         0.2828
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.891
_reflns_number_gt                12090
_reflns_number_total             19637
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c00371_si_005.cif
_cod_data_source_block           C2
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4134280
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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 0.20907(2) 0.72370(9) 0.42315(2) 0.03979(11) Uani 1 1 d . U . . .
Pb2 Pb 0.05892(3) 0.72050(15) 0.30713(2) 0.06353(18) Uani 1 1 d . U . . .
Pb3 Pb 0.0000 0.22062(15) 0.0000 0.04555(17) Uani 1 2 d S TU P . .
Pb4 Pb 0.14217(2) 0.22100(11) -0.03649(2) 0.04790(13) Uani 1 1 d . U . . .
I1 I 0.32744(4) 0.7245(2) 0.41096(4) 0.0623(3) Uani 1 1 d . U . . .
I2 I 0.24413(7) 1.02295(16) 0.48685(5) 0.0735(4) Uani 1 1 d . U . . .
I3 I 0.07546(5) 0.7240(2) 0.41439(4) 0.0688(3) Uani 1 1 d . U . . .
I4 I 0.17072(6) 0.98006(17) 0.35176(5) 0.0912(5) Uani 1 1 d . U . . .
I5 I 0.17109(6) 0.46854(16) 0.35225(5) 0.0967(4) Uani 1 1 d . U . . .
I6 I 0.07960(9) 0.7221(4) 0.22026(5) 0.1216(6) Uani 1 1 d . U . . .
I7 I -0.02619(8) 0.4641(3) 0.27381(7) 0.1112(8) Uani 1 1 d . U . . .
I8 I -0.02692(9) 0.9767(3) 0.27414(8) 0.1158(8) Uani 1 1 d . U . . .
I9 I -0.04325(6) 0.46619(13) 0.05682(5) 0.0638(4) Uani 1 1 d . U . . .
I10 I -0.04178(6) -0.02065(14) 0.05693(5) 0.0672(4) Uani 1 1 d . U . . .
I11 I 0.13179(4) 0.2207(2) 0.06053(3) 0.0608(3) Uani 1 1 d . U . . .
I12 I 0.25065(9) -0.0282(2) -0.00045(6) 0.0702(3) Uani 1 1 d . U . . .
I13 I 0.13306(5) 0.2224(3) -0.13397(4) 0.0758(3) Uani 1 1 d . U . . .
C1 C 0.1003(4) 0.217(2) 0.2469(4) 0.136(5) Uani 1 1 d D U . . .
H1A H 0.0970 0.1095 0.2530 0.164 Uiso 1 1 calc R U . . .
H1B H 0.1103 0.2732 0.2740 0.164 Uiso 1 1 calc R U . . .
C2 C 0.1455(5) 0.2379(16) 0.2274(4) 0.130(4) Uani 1 1 d D U . . .
C3 C 0.1356(6) 0.204(2) 0.1800(3) 0.152(5) Uani 1 1 d D U . . .
H3A H 0.1590 0.1184 0.1781 0.183 Uiso 1 1 calc R U . . .
H3B H 0.1466 0.2923 0.1669 0.183 Uiso 1 1 calc R U . . .
C4 C 0.0733(5) 0.166(5) 0.1549(6) 0.151(6) Uani 1 1 d D U . . .
H4A H 0.0721 0.0638 0.1434 0.182 Uiso 1 1 calc R U . . .
H4B H 0.0604 0.2352 0.1302 0.182 Uiso 1 1 calc R U . . .
C5 C 0.0292(7) 0.174(3) 0.1779(5) 0.154(6) Uani 1 1 d D U . . .
H5A H -0.0064 0.2110 0.1575 0.184 Uiso 1 1 calc R U . . .
H5B H 0.0228 0.0709 0.1863 0.184 Uiso 1 1 calc R U . . .
C6 C 0.7973(5) 0.6544(17) 0.1144(3) 0.106(5) Uani 1 1 d D U . . .
H6A H 0.7970 0.5440 0.1173 0.127 Uiso 1 1 calc R U . . .
H6B H 0.7642 0.6850 0.0900 0.127 Uiso 1 1 calc R U . . .
C7 C 0.7976(5) 0.7312(16) 0.1553(4) 0.105(4) Uani 1 1 d D U . . .
C8 C 0.8545(4) 0.737(2) 0.1930(5) 0.106(5) Uani 1 1 d D U . . .
H8A H 0.8638 0.6345 0.2047 0.127 Uiso 1 1 calc R U . . .
H8B H 0.8503 0.8009 0.2157 0.127 Uiso 1 1 calc R U . . .
C9 C 0.9045(6) 0.798(3) 0.1809(4) 0.105(5) Uani 1 1 d D U . . .
H9A H 0.9008 0.9085 0.1772 0.126 Uiso 1 1 calc R U . . .
H9B H 0.9397 0.7778 0.2046 0.126 Uiso 1 1 calc R U . . .
C10 C 0.9075(6) 0.726(3) 0.1390(4) 0.098(4) Uani 1 1 d D U . . .
H10A H 0.9290 0.7924 0.1268 0.118 Uiso 1 1 calc R U . . .
H10B H 0.9266 0.6282 0.1456 0.118 Uiso 1 1 calc R U . . .
C11 C 0.2128(5) 0.704(2) 0.1089(3) 0.133(5) Uani 1 1 d D U . . .
H11A H 0.2440 0.7604 0.1292 0.160 Uiso 1 1 calc R U . . .
H11B H 0.2270 0.6038 0.1050 0.160 Uiso 1 1 calc R U . . .
C12 C 0.1668(5) 0.6832(15) 0.1285(4) 0.131(5) Uani 1 1 d D U . . .
C13 C 0.1040(5) 0.679(2) 0.1002(4) 0.120(5) Uani 1 1 d D U . . .
H13A H 0.0827 0.7322 0.1152 0.144 Uiso 1 1 calc R U . . .
H13B H 0.0916 0.5728 0.0970 0.144 Uiso 1 1 calc R U . . .
C14 C 0.0894(6) 0.749(3) 0.0546(4) 0.108(5) Uani 1 1 d D U . . .
H14A H 0.0601 0.6868 0.0344 0.130 Uiso 1 1 calc R U . . .
H14B H 0.0731 0.8497 0.0550 0.130 Uiso 1 1 calc R U . . .
C15 C 0.1374(5) 0.767(4) 0.0367(5) 0.099(5) Uani 1 1 d D U . . .
H15A H 0.1367 0.6789 0.0187 0.119 Uiso 1 1 calc R U . . .
H15B H 0.1291 0.8563 0.0179 0.119 Uiso 1 1 calc R U . . .
C16 C 0.3921(4) 0.700(2) 0.5450(3) 0.158(5) Uani 1 1 d D U . . .
H16A H 0.3666 0.7698 0.5243 0.190 Uiso 1 1 calc R U . . .
H16B H 0.3743 0.6000 0.5406 0.190 Uiso 1 1 calc R U . . .
C17 C 0.4476(5) 0.6897(16) 0.5360(4) 0.155(5) Uani 1 1 d D U . . .
C18 C 0.5048(6) 0.668(2) 0.5717(4) 0.162(5) Uani 1 1 d D U . . .
H18A H 0.5340 0.7174 0.5634 0.194 Uiso 1 1 calc R U . . .
H18B H 0.5136 0.5600 0.5757 0.194 Uiso 1 1 calc R U . . .
C19 C 0.5045(6) 0.736(3) 0.6141(4) 0.149(5) Uani 1 1 d D U . . .
H19A H 0.5052 0.8473 0.6126 0.179 Uiso 1 1 calc R U . . .
H19B H 0.5380 0.7033 0.6378 0.179 Uiso 1 1 calc R U . . .
C20 C 0.4498(5) 0.683(3) 0.6225(6) 0.137(5) Uani 1 1 d D U . . .
H20A H 0.4471 0.5722 0.6212 0.164 Uiso 1 1 calc R U . . .
H20B H 0.4512 0.7161 0.6509 0.164 Uiso 1 1 calc R U . . .
C21 C 0.3078(5) 0.249(2) 0.3880(3) 0.162(5) Uani 1 1 d D U . . .
H21A H 0.2848 0.3266 0.3685 0.195 Uiso 1 1 calc R U . . .
H21B H 0.2855 0.1563 0.3834 0.195 Uiso 1 1 calc R U . . .
C22 C 0.3604(5) 0.2188(15) 0.3759(5) 0.164(5) Uani 1 1 d D U . . .
C23 C 0.4211(5) 0.214(2) 0.4096(3) 0.170(5) Uani 1 1 d D U . . .
H23A H 0.4445 0.1432 0.4006 0.204 Uiso 1 1 calc R U . . .
H23B H 0.4384 0.3149 0.4131 0.204 Uiso 1 1 calc R U . . .
C24 C 0.4150(8) 0.161(2) 0.4520(5) 0.161(6) Uani 1 1 d D U . . .
H24A H 0.4519 0.1585 0.4749 0.193 Uiso 1 1 calc R U . . .
H24B H 0.3988 0.0595 0.4485 0.193 Uiso 1 1 calc R U . . .
C25 C 0.3755(5) 0.276(2) 0.4640(5) 0.159(6) Uani 1 1 d D U . . .
H25A H 0.3709 0.2413 0.4905 0.191 Uiso 1 1 calc R U . . .
H25B H 0.3946 0.3748 0.4702 0.191 Uiso 1 1 calc R U . . .
C26 C 0.3181(9) 0.7369(12) 0.2421(4) 0.184(5) Uani 1 1 d D U . . .
H26A H 0.3573 0.7229 0.2445 0.221 Uiso 1 1 calc R U . . .
H26B H 0.2946 0.7497 0.2119 0.221 Uiso 1 1 calc R U . . .
C27 C 0.2967(5) 0.6015(17) 0.2636(4) 0.188(5) Uani 1 1 d D U . . .
C28 C 0.2456(4) 0.5610(18) 0.2787(5) 0.178(5) Uani 1 1 d D U . . .
H28A H 0.2114 0.5315 0.2551 0.214 Uiso 1 1 calc R U . . .
H28B H 0.2550 0.4862 0.3019 0.214 Uiso 1 1 calc R U . . .
C29 C 0.2442(9) 0.7267(15) 0.2943(6) 0.150(5) Uani 1 1 d D U . . .
H29A H 0.2062 0.7413 0.2948 0.181 Uiso 1 1 calc R U . . .
H29B H 0.2694 0.7281 0.3244 0.181 Uiso 1 1 calc R U . . .
C30 C 0.2577(6) 0.873(2) 0.2740(7) 0.163(5) Uani 1 1 d D U . . .
H30A H 0.2284 0.8894 0.2459 0.196 Uiso 1 1 calc R U . . .
H30B H 0.2572 0.9598 0.2923 0.196 Uiso 1 1 calc R U . . .
F1 F 0.1613(6) 0.3818(11) 0.2330(5) 0.184(7) Uani 1 1 d D U . . .
F2 F 0.1894(5) 0.1574(15) 0.2487(4) 0.198(7) Uani 1 1 d D U . . .
F3 F 0.7811(6) 0.8720(11) 0.1452(5) 0.163(8) Uani 1 1 d D U . . .
F4 F 0.7623(4) 0.6690(17) 0.1704(4) 0.162(7) Uani 1 1 d D U . . .
F5 F 0.1763(7) 0.5540(12) 0.1489(4) 0.190(8) Uani 1 1 d D U . . .
F6 F 0.1728(7) 0.7958(13) 0.1553(4) 0.195(8) Uani 1 1 d D U . . .
F7 F 0.4419(6) 0.5751(12) 0.5102(4) 0.188(7) Uani 1 1 d D U . . .
F8 F 0.4495(5) 0.8177(12) 0.5157(4) 0.156(5) Uani 1 1 d D U . . .
F9 F 0.3526(6) 0.0828(11) 0.3589(5) 0.169(7) Uani 1 1 d D U . . .
F10 F 0.3615(6) 0.3229(13) 0.3491(4) 0.209(8) Uani 1 1 d D U . . .
F11 F 0.3383(6) 0.589(2) 0.3010(4) 0.236(9) Uani 1 1 d D U . . .
F12 F 0.2985(6) 0.4844(13) 0.2390(4) 0.228(7) Uani 1 1 d D U . . .
N1 N 0.0466(7) 0.273(2) 0.2167(5) 0.148(5) Uani 1 1 d D U . . .
H1C H 0.0504 0.3688 0.2092 0.177 Uiso 1 1 calc R U . . .
H1D H 0.0204 0.2705 0.2291 0.177 Uiso 1 1 calc R U . . .
N2 N 0.8504(4) 0.706(3) 0.1080(5) 0.105(5) Uani 1 1 d D U . . .
H2A H 0.8545 0.6419 0.0882 0.126 Uiso 1 1 calc R U . . .
H2B H 0.8415 0.7960 0.0947 0.126 Uiso 1 1 calc R U . . .
N3 N 0.1944(6) 0.783(3) 0.0674(5) 0.117(5) Uani 1 1 d D U . . .
H3C H 0.2001 0.8829 0.0731 0.140 Uiso 1 1 calc R U . . .
H3D H 0.2178 0.7555 0.0538 0.140 Uiso 1 1 calc R U . . .
N4 N 0.4000(6) 0.752(3) 0.5883(4) 0.145(5) Uani 1 1 d D U . . .
H4C H 0.3689 0.7299 0.5942 0.174 Uiso 1 1 calc R U . . .
H4D H 0.4040 0.8531 0.5893 0.174 Uiso 1 1 calc R U . . .
N5 N 0.3196(8) 0.300(3) 0.4317(5) 0.157(6) Uani 1 1 d D U . . .
H5C H 0.2948 0.2539 0.4414 0.189 Uiso 1 1 calc R U . . .
H5D H 0.3124 0.3995 0.4307 0.189 Uiso 1 1 calc R U . . .
N6 N 0.3117(6) 0.866(2) 0.2687(6) 0.179(5) Uani 1 1 d D U . . .
H6C H 0.3386 0.8601 0.2948 0.214 Uiso 1 1 calc R U . . .
H6D H 0.3170 0.9532 0.2566 0.214 Uiso 1 1 calc R U . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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_
_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
I5 Pb1 I4 90.97(4) . . ?
I5 Pb1 I1 87.80(5) . . ?
I4 Pb1 I1 87.67(5) . . ?
I5 Pb1 I2 172.49(5) . . ?
I4 Pb1 I2 81.53(4) . . ?
I1 Pb1 I2 91.45(5) . . ?
I5 Pb1 I3 84.21(4) . . ?
I4 Pb1 I3 84.08(5) . . ?
I1 Pb1 I3 168.41(3) . . ?
I2 Pb1 I3 95.36(5) . . ?
I5 Pb1 I2 102.21(5) . 4_546 ?
I4 Pb1 I2 166.81(5) . 4_546 ?
I1 Pb1 I2 93.44(4) . 4_546 ?
I2 Pb1 I2 85.298(14) . 4_546 ?
I3 Pb1 I2 96.45(4) . 4_546 ?
I7 Pb2 I8 95.24(6) . . ?
I7 Pb2 I6 89.77(8) . . ?
I8 Pb2 I6 89.76(8) . . ?
I7 Pb2 I3 101.28(6) . . ?
I8 Pb2 I3 100.18(6) . . ?
I6 Pb2 I3 164.30(5) . . ?
I11 Pb3 I11 179.97(9) 2 . ?
I11 Pb3 I10 83.35(4) 2 . ?
I11 Pb3 I10 96.67(4) . . ?
I11 Pb3 I10 96.67(4) 2 2 ?
I11 Pb3 I10 83.35(4) . 2 ?
I10 Pb3 I10 98.58(6) . 2 ?
I11 Pb3 I9 82.87(4) 2 . ?
I11 Pb3 I9 97.11(4) . . ?
I10 Pb3 I9 81.66(3) . . ?
I10 Pb3 I9 179.46(4) 2 . ?
I11 Pb3 I9 97.11(4) 2 2 ?
I11 Pb3 I9 82.87(4) . 2 ?
I10 Pb3 I9 179.46(4) . 2 ?
I10 Pb3 I9 81.66(3) 2 2 ?
I9 Pb3 I9 98.10(6) . 2 ?
I13 Pb4 I9 90.65(5) . 2 ?
I13 Pb4 I10 91.07(5) . 2 ?
I9 Pb4 I10 84.07(3) 2 2 ?
I13 Pb4 I11 171.80(3) . . ?
I9 Pb4 I11 83.20(4) 2 . ?
I10 Pb4 I11 82.93(4) 2 . ?
I13 Pb4 I12 97.41(5) . 4 ?
I9 Pb4 I12 96.18(5) 2 4 ?
I10 Pb4 I12 171.51(5) 2 4 ?
I11 Pb4 I12 88.66(5) . 4 ?
I13 Pb4 I12 97.01(5) . . ?
I9 Pb4 I12 172.13(5) 2 . ?
I10 Pb4 I12 97.56(5) 2 . ?
I11 Pb4 I12 89.34(5) . . ?
I12 Pb4 I12 81.067(11) 4 . ?
Pb1 I2 Pb1 159.23(6) . 4_556 ?
Pb1 I3 Pb2 80.76(3) . . ?
Pb4 I9 Pb3 80.27(3) 2 . ?
Pb4 I10 Pb3 80.83(3) 2 . ?
Pb3 I11 Pb4 79.35(2) . . ?
Pb4 I12 Pb4 179.12(8) 4_545 . ?
N1 C1 C2 109.2(13) . . ?
F2 C2 F1 106.7(11) . . ?
F2 C2 C1 109.5(11) . . ?
F1 C2 C1 107.0(13) . . ?
F2 C2 C3 104.7(12) . . ?
F1 C2 C3 105.4(12) . . ?
C1 C2 C3 122.6(11) . . ?
C2 C3 C4 111.4(14) . . ?
C3 C4 C5 120.1(15) . . ?
N1 C5 C4 113.7(18) . . ?
N2 C6 C7 105.6(12) . . ?
F4 C7 F3 107.2(13) . . ?
F4 C7 C6 111.8(11) . . ?
F3 C7 C6 106.9(12) . . ?
F4 C7 C8 106.3(11) . . ?
F3 C7 C8 107.4(12) . . ?
C6 C7 C8 116.7(12) . . ?
C7 C8 C9 114.9(12) . . ?
C10 C9 C8 112.8(15) . . ?
N2 C10 C9 109.5(13) . . ?
N3 C11 C12 114.6(12) . . ?
F5 C12 F6 110.8(13) . . ?
F5 C12 C11 107.1(13) . . ?
F6 C12 C11 106.0(12) . . ?
F5 C12 C13 104.9(12) . . ?
F6 C12 C13 106.5(12) . . ?
C11 C12 C13 121.5(12) . . ?
C12 C13 C14 115.2(13) . . ?
C15 C14 C13 117.7(14) . . ?
N3 C15 C14 117.9(15) . . ?
N4 C16 C17 113.1(11) . . ?
F7 C17 F8 110.1(13) . . ?
F7 C17 C18 105.7(12) . . ?
F8 C17 C18 107.8(12) . . ?
F7 C17 C16 106.0(12) . . ?
F8 C17 C16 104.3(12) . . ?
C18 C17 C16 122.7(12) . . ?
C17 C18 C19 110.8(13) . . ?
C18 C19 C20 109.3(16) . . ?
N4 C20 C19 107.9(16) . . ?
N5 C21 C22 114.8(12) . . ?
F10 C22 F9 113.0(14) . . ?
F10 C22 C21 106.6(12) . . ?
F9 C22 C21 105.0(12) . . ?
F10 C22 C23 105.1(12) . . ?
F9 C22 C23 104.3(12) . . ?
C21 C22 C23 123.0(12) . . ?
C24 C23 C22 105.9(12) . . ?
C23 C24 C25 108.3(13) . . ?
N5 C25 C24 116.5(14) . . ?
N6 C26 C27 100.8(14) . . ?
F11 C27 F12 109.0(13) . . ?
F11 C27 C26 101.3(12) . . ?
F12 C27 C26 102.8(11) . . ?
F11 C27 C28 99.0(11) . . ?
F12 C27 C28 103.2(12) . . ?
C26 C27 C28 139.5(14) . . ?
C29 C28 C27 90.7(13) . . ?
C30 C29 C28 127.1(18) . . ?
N6 C30 C29 112.6(17) . . ?
C1 N1 C5 108.6(15) . . ?
C10 N2 C6 130.6(15) . . ?
C15 N3 C11 121.3(17) . . ?
C16 N4 C20 114.0(16) . . ?
C21 N5 C25 120.1(16) . . ?
C30 N6 C26 114.2(17) . . ?
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 I5 3.1250(15) . ?
Pb1 I4 3.1433(16) . ?
Pb1 I1 3.1444(13) . ?
Pb1 I2 3.2734(15) . ?
Pb1 I3 3.2748(12) . ?
Pb1 I2 3.2854(15) 4_546 ?
Pb2 I7 3.028(2) . ?
Pb2 I8 3.036(2) . ?
Pb2 I6 3.0814(19) . ?
Pb2 I3 3.4073(14) . ?
Pb3 I11 3.2162(10) 2 ?
Pb3 I11 3.2163(10) . ?
Pb3 I10 3.2323(17) . ?
Pb3 I10 3.2324(17) 2 ?
Pb3 I9 3.2742(17) . ?
Pb3 I9 3.2742(17) 2 ?
Pb4 I13 3.1359(14) . ?
Pb4 I9 3.1740(15) 2 ?
Pb4 I10 3.1796(16) 2 ?
Pb4 I11 3.2945(13) . ?
Pb4 I12 3.356(2) 4 ?
Pb4 I12 3.367(2) . ?
I2 Pb1 3.2853(15) 4_556 ?
I9 Pb4 3.1740(15) 2 ?
I10 Pb4 3.1796(16) 2 ?
I12 Pb4 3.356(2) 4_545 ?
C1 N1 1.452(16) . ?
C1 C2 1.504(16) . ?
C2 F2 1.289(14) . ?
C2 F1 1.312(15) . ?
C2 C3 1.520(15) . ?
C3 C4 1.529(17) . ?
C4 C5 1.55(2) . ?
C5 N1 1.48(2) . ?
C6 N2 1.494(17) . ?
C6 C7 1.504(15) . ?
C7 F4 1.282(16) . ?
C7 F3 1.303(15) . ?
C7 C8 1.531(13) . ?
C8 C9 1.543(18) . ?
C9 C10 1.541(18) . ?
C10 N2 1.454(15) . ?
C11 N3 1.456(17) . ?
C11 C12 1.522(17) . ?
C12 F5 1.292(15) . ?
C12 F6 1.294(16) . ?
C12 C13 1.528(15) . ?
C13 C14 1.544(18) . ?
C14 C15 1.527(19) . ?
C15 N3 1.443(16) . ?
C16 N4 1.443(17) . ?
C16 C17 1.529(16) . ?
C17 F7 1.288(16) . ?
C17 F8 1.311(16) . ?
C17 C18 1.518(15) . ?
C18 C19 1.519(19) . ?
C19 C20 1.569(19) . ?
C20 N4 1.487(18) . ?
C21 N5 1.432(17) . ?
C21 C22 1.534(16) . ?
C22 F10 1.274(16) . ?
C22 F9 1.299(15) . ?
C22 C23 1.543(14) . ?
C23 C24 1.528(18) . ?
C24 C25 1.56(2) . ?
C25 N5 1.450(17) . ?
C26 N6 1.474(19) . ?
C26 C27 1.566(17) . ?
C27 F11 1.312(14) . ?
C27 F12 1.313(16) . ?
C27 C28 1.576(17) . ?
C28 C29 1.540(18) . ?
C29 C30 1.54(2) . ?
C30 N6 1.430(19) . ?
