#------------------------------------------------------------------------------
#$Date: 2020-08-26 04:27:48 +0300 (Wed, 26 Aug 2020) $
#$Revision: 255644 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/11/7241116.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_7241116
loop_
_publ_author_name
'Song, Jiewu'
'Dang, Yangyang'
'Liu, Xiaolong'
'Tao, Xutang'
_publ_section_title
;
 Layered Hybrid Lead Perovskite Single Crystals: Phase Transformations and
 Tunable Optical Properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00753F
_journal_year                    2020
_chemical_formula_moiety         'I10 Pb3, 2(C8), C7 N, C2 N'
_chemical_formula_sum            'C18 H36 I10 N4 Pb3'
_chemical_formula_weight         2199.08
_chemical_name_systematic        C18H36N4I10Pb3
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_date             2018-01-10
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2018-01-10 deposited with the CCDC.	2020-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                93.198(2)
_cell_angle_beta                 95.495(2)
_cell_angle_gamma                90.123(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8201(14)
_cell_length_b                   8.8198(14)
_cell_length_c                   29.038(5)
_cell_measurement_reflns_used    4868
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.82
_cell_volume                     2245.0(6)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            22001
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.411
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.112
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1515 before and 0.0631 after correction.
The Ratio of minimum to maximum transmission is 0.4517.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic blackish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    3.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.354
_refine_diff_density_min         -1.438
_refine_diff_density_rms         0.372
_refine_ls_extinction_coef       0.00106(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         7904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          1.623
_refine_ls_shift/su_mean         0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0568P)²+37.1913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1734
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5720
_reflns_number_total             7904
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00753f2.cif
_cod_data_source_block           x1_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7241116
_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   0.265
_shelx_estimated_absorpt_t_min   0.122
_olex2_refinement_description
;
1. Others
 Sof(I5B)=Sof(I8B)=Sof(I10B)=Sof(I2B)=Sof(I6B)=Sof(I9B)=1-FVAR(1)
 Sof(I2A)=Sof(I5A)=Sof(I6A)=Sof(I8A)=Sof(I9A)=Sof(I10A)=FVAR(1)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.07049(6) 0.53967(6) 0.72421(2) 0.0279(2) Uani 1 1 d . . . . .
Pb2 Pb 0.0000 0.5000 0.5000 0.0297(2) Uani 1 2 d S T P . .
Pb3 Pb 0.57265(6) 0.04173(6) 0.72418(2) 0.0275(2) Uani 1 1 d . . . . .
Pb4 Pb 0.5000 0.0000 0.5000 0.0294(2) Uani 1 2 d S T P . .
I1 I 0.46395(16) -0.02130(16) 0.38959(4) 0.0563(4) Uani 1 1 d . . . . .
I2A I 0.20149(19) 0.20125(19) 0.50002(6) 0.0553(5) Uani 0.839(2) 1 d . . . . .
I3 I 0.03344(15) 0.51975(15) 0.61044(4) 0.0532(4) Uani 1 1 d . . . . .
I4 I 0.60647(17) 0.04486(15) 0.83208(4) 0.0547(4) Uani 1 1 d . . . . .
I5A I 0.70061(18) 0.29948(19) 0.49955(6) 0.0552(5) Uani 0.839(2) 1 d . . . . .
I6A I 0.27203(15) 0.83792(15) 0.71998(5) 0.0402(4) Uani 0.839(2) 1 d . . . . .
I7 I 0.12084(15) 0.56006(17) 0.83219(4) 0.0548(4) Uani 1 1 d . . . . .
I8A I 0.36909(16) 0.34005(16) 0.72070(6) 0.0463(4) Uani 0.839(2) 1 d . . . . .
I9A I -0.22949(16) 0.74161(16) 0.72070(6) 0.0466(4) Uani 0.839(2) 1 d . . . . .
I10A I 0.87185(18) 0.23933(18) 0.72164(6) 0.0546(5) Uani 0.839(2) 1 d . . . . .
I5B I 0.8008(12) 0.2013(10) 0.5008(4) 0.068(3) Uani 0.161(2) 1 d . . . . .
I8B I 0.7731(11) 0.3399(11) 0.7198(3) 0.065(3) Uani 0.161(2) 1 d . . . . .
I10B I 0.2735(11) 0.2359(11) 0.7204(4) 0.067(3) Uani 0.161(2) 1 d . . . . .
I2B I 0.2969(15) 0.2965(13) 0.5003(4) 0.083(3) Uani 0.161(2) 1 d . . . . .
I6B I 0.3714(12) 0.7409(12) 0.7210(5) 0.085(4) Uani 0.161(2) 1 d . . . . .
I9B I -0.1279(12) 0.8388(11) 0.7204(4) 0.070(3) Uani 0.161(2) 1 d . . . . .
C2 C 1.007(3) 0.208(3) 0.9229(8) 0.075(7) Uani 1 1 d . . . . .
C1 C 0.510(3) 0.704(3) 0.9260(8) 0.079(8) Uani 1 1 d . . . . .
N2 N 0.534(2) 0.631(2) 0.8123(8) 0.081(7) Uani 1 1 d . . . . .
C4 C 1.163(5) 0.035(6) 0.8842(17) 0.18(2) Uani 1 1 d . . . . .
C5 C 0.157(3) 1.110(4) 0.8178(12) 0.114(13) Uani 1 1 d . . . . .
C3 C 0.602(4) 0.607(5) 0.9097(8) 0.141(17) Uani 1 1 d . . . . .
C6 C 0.455(11) 0.432(6) 0.938(3) 0.41(8) Uani 1 1 d . . . . .
C8 C 0.048(5) 1.001(3) 0.8168(14) 0.136(16) Uani 1 1 d . . . . .
C9 C 0.358(9) 0.632(13) 0.9632(13) 0.48(9) Uani 1 1 d . . . . .
C10 C 0.847(6) 0.083(14) 0.9642(16) 0.37(7) Uani 1 1 d . . . . .
C7 C 0.661(6) 0.538(6) 0.8786(10) 0.21(3) Uani 1 1 d . . . . .
C12 C 1.033(10) 0.966(18) 0.926(3) 0.76(16) Uani 1 1 d . . . . .
C11 C 0.629(4) 0.521(4) 0.8278(13) 0.123(13) Uani 1 1 d . . . . .
C14 C 0.487(4) 0.413(7) 0.3827(17) 0.19(3) Uani 1 1 d . . . . .
C15 C 0.564(8) 0.859(6) 0.9564(18) 0.28(5) Uani 1 1 d . . . . .
C16 C 0.965(7) 0.062(6) 0.611(2) 0.21(3) Uani 1 1 d . . . . .
C17 C 0.712(6) 0.68(2) 1.039(7) 1.1(3) Uani 1 1 d . . . . .
N13 N 0.554(18) 0.428(11) 0.607(4) 0.74(14) Uani 1 1 d . . . . .
C20 C 1.055(9) 0.050(15) 0.609(4) 0.58(13) Uani 1 1 d . . . . .
C21 C 1.155(13) 0.367(6) 0.9631(17) 0.29(5) Uani 1 1 d . . . . .
C22 C 1.090(6) 0.957(6) 0.5959(16) 0.18(2) Uani 1 1 d . . . . .
C23 C 0.82(2) 0.919(6) 0.961(4) 0.67(16) Uani 1 1 d . . . . .
C25 C 0.556(12) 0.512(11) 0.599(2) 0.50(10) Uani 1 1 d . . . . .
C26 C 0.789(5) 0.748(10) 0.937(2) 0.31(5) Uani 1 1 d . . . . .
C27 C 1.199(15) 0.157(8) 0.920(2) 0.55(11) Uani 1 1 d . . . . .
C28 C 0.049(10) 0.690(12) 1.0490(13) 0.37(7) Uani 1 1 d . . . . .
C19 C 0.514(18) 0.063(18) 0.990(6) 1.81(17) Uani 1 1 d . . . . .
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'
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
I6A Pb1 I3 87.77(4) . . ?
I6A Pb1 I9A 89.91(4) . . ?
I6A Pb1 I10B 111.75(19) . . ?
I6A Pb1 I6B 22.1(2) . . ?
I7 Pb1 I3 177.53(4) . . ?
I7 Pb1 I6A 90.65(4) . . ?
I7 Pb1 I8A 89.67(4) . . ?
I7 Pb1 I9A 93.96(4) . . ?
I7 Pb1 I10A 92.85(4) . 1_455 ?
I7 Pb1 I8B 94.53(19) . 1_455 ?
I7 Pb1 I10B 90.54(19) . . ?
I7 Pb1 I6B 89.4(2) . . ?
I7 Pb1 I9B 93.4(2) . . ?
I8A Pb1 I3 88.41(4) . . ?
I8A Pb1 I6A 89.40(4) . . ?
I8A Pb1 I9A 176.31(5) . . ?
I8A Pb1 I10B 22.38(19) . . ?
I8A Pb1 I6B 67.3(2) . . ?
I9A Pb1 I3 87.94(4) . . ?
I9A Pb1 I10B 157.8(2) . . ?
I9A Pb1 I6B 112.0(2) . . ?
I10A Pb1 I3 88.70(4) 1_455 . ?
I10A Pb1 I6A 176.38(5) 1_455 . ?
I10A Pb1 I8A 89.75(5) 1_455 . ?
I10A Pb1 I9A 90.72(5) 1_455 . ?
I10A Pb1 I10B 67.37(19) 1_455 . ?
I10A Pb1 I6B 156.9(2) 1_455 . ?
I10A Pb1 I9B 113.17(19) 1_455 . ?
I8B Pb1 I3 87.65(19) 1_455 . ?
I8B Pb1 I6A 157.6(2) 1_455 . ?
I8B Pb1 I8A 112.4(2) 1_455 . ?
I8B Pb1 I9A 68.0(2) 1_455 . ?
I8B Pb1 I10A 22.7(2) 1_455 1_455 ?
I8B Pb1 I10B 90.1(3) 1_455 . ?
I8B Pb1 I6B 176.0(3) 1_455 . ?
I8B Pb1 I9B 90.4(3) 1_455 . ?
I10B Pb1 I3 88.28(19) . . ?
I6B Pb1 I3 88.4(2) . . ?
I6B Pb1 I10B 89.7(3) . . ?
I9B Pb1 I3 87.8(2) . . ?
I9B Pb1 I6A 67.44(19) . . ?
I9B Pb1 I8A 156.7(2) . . ?
I9B Pb1 I9A 22.47(19) . . ?
I9B Pb1 I10B 176.0(3) . . ?
I9B Pb1 I6B 89.6(3) . . ?
I2A Pb2 I2A 180.0 . 2_566 ?
I2A Pb2 I3 89.96(4) . 2_566 ?
I2A Pb2 I3 89.96(4) 2_566 . ?
I2A Pb2 I3 90.04(4) . . ?
I2A Pb2 I3 90.04(4) 2_566 2_566 ?
I3 Pb2 I3 180.0 . 2_566 ?
I5A Pb2 I2A 90.23(5) 1_455 . ?
I5A Pb2 I2A 89.77(5) 1_455 2_566 ?
I5A Pb2 I2A 89.77(5) 2_666 . ?
I5A Pb2 I2A 90.23(5) 2_666 2_566 ?
I5A Pb2 I3 90.01(4) 1_455 2_566 ?
I5A Pb2 I3 89.99(4) 2_666 2_566 ?
I5A Pb2 I3 89.99(4) 1_455 . ?
I5A Pb2 I3 90.01(4) 2_666 . ?
I5A Pb2 I5A 180.0 2_666 1_455 ?
I5A Pb2 I2B 68.3(3) 2_666 . ?
I5A Pb2 I2B 111.7(3) 1_455 . ?
I5A Pb2 I2B 111.7(3) 2_666 2_566 ?
I5A Pb2 I2B 68.3(3) 1_455 2_566 ?
I5B Pb2 I2A 67.7(2) 2_666 2_566 ?
I5B Pb2 I2A 112.3(2) 2_666 . ?
I5B Pb2 I2A 112.3(2) 1_455 2_566 ?
I5B Pb2 I2A 67.7(2) 1_455 . ?
I5B Pb2 I3 89.4(2) 1_455 . ?
I5B Pb2 I3 90.6(2) 1_455 2_566 ?
I5B Pb2 I3 90.6(2) 2_666 . ?
I5B Pb2 I3 89.4(2) 2_666 2_566 ?
I5B Pb2 I5A 157.5(2) 1_455 2_666 ?
I5B Pb2 I5A 22.5(2) 2_666 2_666 ?
I5B Pb2 I5A 157.5(2) 2_666 1_455 ?
I5B Pb2 I5A 22.5(2) 1_455 1_455 ?
I5B Pb2 I5B 180.0 2_666 1_455 ?
I5B Pb2 I2B 89.2(3) 1_455 . ?
I5B Pb2 I2B 89.2(3) 2_666 2_566 ?
I5B Pb2 I2B 90.8(3) 1_455 2_566 ?
I5B Pb2 I2B 90.8(3) 2_666 . ?
I2B Pb2 I2A 158.5(3) . 2_566 ?
I2B Pb2 I2A 21.5(3) 2_566 2_566 ?
I2B Pb2 I2A 158.5(3) 2_566 . ?
I2B Pb2 I2A 21.5(3) . . ?
I2B Pb2 I3 90.0(2) 2_566 . ?
I2B Pb2 I3 90.0(2) 2_566 2_566 ?
I2B Pb2 I3 90.0(2) . . ?
I2B Pb2 I3 90.0(2) . 2_566 ?
I2B Pb2 I2B 180.0 2_566 . ?
I4 Pb3 I1 177.36(4) . 2_656 ?
I4 Pb3 I6A 90.62(4) . 1_545 ?
I4 Pb3 I8A 94.03(4) . . ?
I4 Pb3 I9A 89.57(4) . 1_645 ?
I4 Pb3 I10A 92.85(4) . . ?
I4 Pb3 I8B 94.53(19) . . ?
I4 Pb3 I10B 93.44(19) . . ?
I4 Pb3 I6B 89.4(3) . 1_545 ?
I4 Pb3 I9B 90.5(2) . 1_645 ?
I6A Pb3 I1 87.78(4) 1_545 2_656 ?
I6A Pb3 I8A 89.93(4) 1_545 . ?
I6A Pb3 I9B 111.81(18) 1_545 1_645 ?
I8A Pb3 I1 88.07(4) . 2_656 ?
I8A Pb3 I9B 157.77(19) . 1_645 ?
I9A Pb3 I1 88.32(4) 1_645 2_656 ?
I9A Pb3 I6A 89.43(4) 1_645 1_545 ?
I9A Pb3 I8A 176.35(4) 1_645 . ?
I9A Pb3 I8B 112.3(2) 1_645 . ?
I9A Pb3 I6B 67.3(2) 1_645 1_545 ?
I9A Pb3 I9B 22.41(18) 1_645 1_645 ?
I10A Pb3 I1 88.72(4) . 2_656 ?
I10A Pb3 I6A 176.43(5) . 1_545 ?
I10A Pb3 I8A 90.68(5) . . ?
I10A Pb3 I9A 89.74(5) . 1_645 ?
I10A Pb3 I8B 22.61(19) . . ?
I10A Pb3 I6B 156.9(2) . 1_545 ?
I10A Pb3 I9B 67.34(18) . 1_645 ?
I8B Pb3 I1 87.73(18) . 2_656 ?
I8B Pb3 I6A 157.7(2) . 1_545 ?
I8B Pb3 I8A 68.1(2) . . ?
I8B Pb3 I6B 176.1(3) . 1_545 ?
I8B Pb3 I9B 89.9(3) . 1_645 ?
I10B Pb3 I1 87.88(19) . 2_656 ?
I10B Pb3 I6A 67.3(2) . 1_545 ?
I10B Pb3 I8A 22.64(19) . . ?
I10B Pb3 I9A 156.5(2) . 1_645 ?
I10B Pb3 I10A 113.3(2) . . ?
I10B Pb3 I8B 90.7(3) . . ?
I10B Pb3 I6B 89.5(3) . 1_545 ?
I10B Pb3 I9B 176.0(3) . 1_645 ?
I6B Pb3 I1 88.4(3) 1_545 2_656 ?
I6B Pb3 I6A 22.2(2) 1_545 1_545 ?
I6B Pb3 I8A 112.1(2) 1_545 . ?
I6B Pb3 I9B 89.7(3) 1_545 1_645 ?
I9B Pb3 I1 88.2(2) 1_645 2_656 ?
I1 Pb4 I1 180.0 . 2_656 ?
I1 Pb4 I5B 90.6(2) 2_656 2_656 ?
I1 Pb4 I5B 89.4(2) . 2_656 ?
I1 Pb4 I5B 89.4(2) 2_656 . ?
I1 Pb4 I5B 90.6(2) . . ?
I2A Pb4 I1 90.06(4) . 2_656 ?
I2A Pb4 I1 89.94(4) . . ?
I2A Pb4 I1 89.93(4) 2_656 2_656 ?
I2A Pb4 I1 90.07(4) 2_656 . ?
I2A Pb4 I2A 180.0 2_656 . ?
I2A Pb4 I5B 112.2(2) 2_656 2_656 ?
I2A Pb4 I5B 67.8(2) 2_656 . ?
I2A Pb4 I5B 112.2(2) . . ?
I2A Pb4 I5B 67.8(2) . 2_656 ?
I5A Pb4 I1 90.01(4) 2_656 . ?
I5A Pb4 I1 89.99(4) 2_656 2_656 ?
I5A Pb4 I1 89.99(4) . . ?
I5A Pb4 I1 90.01(4) . 2_656 ?
I5A Pb4 I2A 89.80(5) . . ?
I5A Pb4 I2A 89.80(5) 2_656 2_656 ?
I5A Pb4 I2A 90.20(5) . 2_656 ?
I5A Pb4 I2A 90.20(5) 2_656 . ?
I5A Pb4 I5A 180.0 2_656 . ?
I5A Pb4 I5B 22.44(19) 2_656 2_656 ?
I5A Pb4 I5B 157.56(19) . 2_656 ?
I5A Pb4 I5B 22.44(19) . . ?
I5A Pb4 I5B 157.56(19) 2_656 . ?
I5B Pb4 I5B 180.0 . 2_656 ?
I2B Pb4 I1 90.2(2) 2_656 2_656 ?
I2B Pb4 I1 90.2(2) . . ?
I2B Pb4 I1 89.8(2) 2_656 . ?
I2B Pb4 I1 89.8(2) . 2_656 ?
I2B Pb4 I2A 21.5(3) . . ?
I2B Pb4 I2A 158.5(3) 2_656 . ?
I2B Pb4 I2A 21.5(3) 2_656 2_656 ?
I2B Pb4 I2A 158.5(3) . 2_656 ?
I2B Pb4 I5A 68.3(3) 2_656 2_656 ?
I2B Pb4 I5A 111.7(3) 2_656 . ?
I2B Pb4 I5A 68.3(3) . . ?
I2B Pb4 I5A 111.7(3) . 2_656 ?
I2B Pb4 I5B 90.7(3) . . ?
I2B Pb4 I5B 89.3(3) 2_656 . ?
I2B Pb4 I5B 89.3(3) . 2_656 ?
I2B Pb4 I5B 90.7(3) 2_656 2_656 ?
I2B Pb4 I2B 180.0 . 2_656 ?
Pb4 I1 Pb3 179.75(5) . 2_656 ?
Pb4 I2A Pb2 158.03(7) . . ?
I2B I2A Pb2 79.0(5) . . ?
I2B I2A Pb4 79.0(5) . . ?
Pb2 I3 Pb1 179.59(5) . . ?
Pb2 I5A Pb4 157.59(7) 1_655 . ?
I5B I5A Pb2 78.4(4) . 1_655 ?
I5B I5A Pb4 79.2(4) . . ?
Pb1 I6A Pb3 157.83(5) . 1_565 ?
I6B I6A Pb1 79.7(4) . . ?
I6B I6A Pb3 78.5(4) . 1_565 ?
Pb1 I8A Pb3 157.44(6) . . ?
I10B I8A Pb1 81.1(4) . . ?
I10B I8A Pb3 76.7(4) . . ?
Pb3 I9A Pb1 157.49(6) 1_465 . ?
I9B I9A Pb1 77.9(5) . . ?
I9B I9A Pb3 79.9(5) . 1_465 ?
Pb1 I10A Pb3 156.65(7) 1_655 . ?
I8B I10A Pb1 77.7(4) . 1_655 ?
I8B I10A Pb3 79.3(4) . . ?
Pb2 I5B Pb4 157.4(4) 1_655 . ?
I5A I5B Pb2 79.1(4) . 1_655 ?
I5A I5B Pb4 78.3(4) . . ?
Pb1 I8B Pb3 157.4(4) 1_655 . ?
I10A I8B Pb1 79.6(4) . 1_655 ?
I10A I8B Pb3 78.1(4) . . ?
Pb3 I10B Pb1 156.9(4) . . ?
I8A I10B Pb1 76.5(4) . . ?
I8A I10B Pb3 80.7(5) . . ?
Pb4 I2B Pb2 158.9(5) . . ?
I2A I2B Pb2 79.4(6) . . ?
I2A I2B Pb4 79.5(5) . . ?
Pb3 I6B Pb1 157.2(4) 1_565 . ?
I6A I6B Pb1 78.2(5) . . ?
I6A I6B Pb3 79.3(5) . 1_565 ?
Pb1 I9B Pb3 157.0(4) . 1_465 ?
I9A I9B Pb1 79.6(5) . . ?
I9A I9B Pb3 77.7(5) . 1_465 ?
C28 C2 C27 128(6) 2_667 . ?
C3 C1 C9 118(4) . . ?
C3 C1 C15 124(3) . . ?
C15 C1 C9 100(3) . . ?
C27 C4 C12 84(6) . 1_545 ?
C7 C3 C1 154(3) . . ?
C3 C7 C11 135(3) . . ?
N2 C11 C7 111(2) . . ?
C25 C14 N13 29(8) 2_666 2_666 ?
C1 C15 C19 127(8) . 2_667 ?
C20 C16 C22 33(9) . 1_545 ?
C21 C17 C6 125(8) 2_767 2_667 ?
C21 C17 C27 86(10) 2_767 2_767 ?
C27 C17 C6 116(10) 2_767 2_667 ?
C25 N13 C14 34(8) . 2_666 ?
C16 C20 C22 119(10) . 1_545 ?
C17 C21 C28 143(10) 2_767 2_667 ?
C20 C22 C16 28(8) 1_565 1_565 ?
C10 C23 C26 159(10) 1_565 . ?
N13 C25 C14 117(10) . 2_666 ?
C2 C27 C17 97(3) . 2_767 ?
C4 C27 C2 94(8) . . ?
C4 C27 C17 167(9) . 2_767 ?
C2 C28 C21 82(4) 2_667 2_667 ?
C19 C19 C15 80(9) 2_657 2_667 ?
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 3.2832(14) . ?
Pb1 I6A 3.1863(14) . ?
Pb1 I7 3.1194(15) . ?
Pb1 I8A 3.1777(14) . ?
Pb1 I9A 3.1893(14) . ?
Pb1 I10A 3.1662(15) 1_455 ?
Pb1 I8B 3.145(9) 1_455 ?
Pb1 I10B 3.228(9) . ?
Pb1 I6B 3.202(10) . ?
Pb1 I9B 3.170(10) . ?
Pb2 I2A 3.1814(14) 2_566 ?
Pb2 I2A 3.1814(14) . ?
Pb2 I3 3.1874(13) 2_566 ?
Pb2 I3 3.1873(13) . ?
Pb2 I5A 3.1736(14) 2_666 ?
Pb2 I5A 3.1736(13) 1_455 ?
Pb2 I5B 3.166(8) 1_455 ?
Pb2 I5B 3.166(8) 2_666 ?
Pb2 I2B 3.177(11) . ?
Pb2 I2B 3.177(11) 2_566 ?
Pb3 I1 3.2831(14) 2_656 ?
Pb3 I4 3.1174(15) . ?
Pb3 I6A 3.1890(13) 1_545 ?
Pb3 I8A 3.1893(14) . ?
Pb3 I9A 3.1759(14) 1_645 ?
Pb3 I10A 3.1684(15) . ?
Pb3 I8B 3.181(9) . ?
Pb3 I10B 3.145(9) . ?
Pb3 I6B 3.181(10) 1_545 ?
Pb3 I9B 3.201(10) 1_645 ?
Pb4 I1 3.1864(13) . ?
Pb4 I1 3.1865(13) 2_656 ?
Pb4 I2A 3.1785(14) 2_656 ?
Pb4 I2A 3.1785(14) . ?
Pb4 I5A 3.1774(14) 2_656 ?
Pb4 I5A 3.1774(14) . ?
Pb4 I5B 3.187(8) 2_656 ?
Pb4 I5B 3.187(8) . ?
Pb4 I2B 3.173(10) . ?
Pb4 I2B 3.173(10) 2_656 ?
I1 Pb3 3.2832(14) 2_656 ?
I2A I2B 1.187(14) . ?
I5A Pb2 3.1736(13) 1_655 ?
I5A I5B 1.238(11) . ?
I6A Pb3 3.1890(13) 1_565 ?
I6A I6B 1.226(11) . ?
I8A I10B 1.244(11) . ?
I9A Pb3 3.1759(14) 1_465 ?
I9A I9B 1.239(10) . ?
I10A Pb1 3.1662(14) 1_655 ?
I10A I8B 1.244(11) . ?
I5B Pb2 3.166(8) 1_655 ?
I8B Pb1 3.145(9) 1_655 ?
I6B Pb3 3.181(9) 1_565 ?
I9B Pb3 3.201(10) 1_465 ?
C2 C27 1.76(11) . ?
C2 C28 1.31(6) 2_667 ?
C1 C3 1.28(3) . ?
C1 C9 1.93(11) . ?
C1 C15 1.63(8) . ?
N2 C11 1.35(4) . ?
C4 C12 1.86(16) 1_545 ?
C4 C27 1.47(10) . ?
C5 C8 1.35(5) . ?
C3 C7 1.22(4) . ?
C6 C17 1.97(11) 2_667 ?
C10 C23 1.46(13) 1_545 ?
C7 C11 1.48(4) . ?
C12 C4 1.86(15) 1_565 ?
C14 N13 1.47(13) 2_666 ?
C14 C25 0.92(6) 2_666 ?
C15 C19 1.86(12) 2_667 ?
C16 C20 0.81(9) . ?
C16 C22 1.52(7) 1_545 ?
C17 C6 1.97(12) 2_667 ?
C17 C21 1.25(13) 2_767 ?
C17 C27 1.9(2) 2_767 ?
N13 C14 1.47(13) 2_666 ?
N13 C25 0.79(14) . ?
C20 C22 0.96(9) 1_545 ?
C21 C17 1.25(13) 2_767 ?
C21 C28 1.86(11) 2_667 ?
C22 C16 1.52(7) 1_565 ?
C22 C20 0.96(9) 1_565 ?
C23 C10 1.46(13) 1_565 ?
C23 C26 1.63(11) . ?
C25 C14 0.92(6) 2_666 ?
C27 C17 1.9(2) 2_767 ?
C28 C2 1.31(6) 2_667 ?
C28 C21 1.86(11) 2_667 ?
C19 C15 1.86(12) 2_667 ?
C19 C19 1.3(2) 2_657 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pb1 I6A I6B Pb3 -176.1(3) . . . 1_565 ?
Pb1 I8A I10B Pb3 -176.15(19) . . . . ?
Pb1 I9A I9B Pb3 -176.1(2) . . . 1_465 ?
Pb1 I10A I8B Pb3 -176.30(19) 1_655 . . . ?
Pb2 I2A I2B Pb4 -179.8(2) . . . . ?
Pb2 I5A I5B Pb4 -179.8(2) 1_655 . . . ?
Pb3 I6A I6B Pb1 176.1(3) 1_565 . . . ?
Pb3 I8A I10B Pb1 176.15(19) . . . . ?
Pb3 I9A I9B Pb1 176.1(2) 1_465 . . . ?
Pb3 I10A I8B Pb1 176.30(19) . . . 1_655 ?
Pb4 I2A I2B Pb2 179.8(2) . . . . ?
Pb4 I5A I5B Pb2 179.8(2) . . . 1_655 ?
C1 C3 C7 C11 -10(19) . . . . ?
C3 C1 C15 C19 -137(5) . . . 2_667 ?
C3 C7 C11 N2 16(10) . . . . ?
C9 C1 C3 C7 119(13) . . . . ?
C9 C1 C15 C19 -2(5) . . . 2_667 ?
C12 C4 C27 C2 -54(3) 1_545 . . . ?
C12 C4 C27 C17 155(21) 1_545 . . 2_767 ?
C15 C1 C3 C7 -114(12) . . . . ?
C28 C2 C27 C4 176(5) 2_667 . . . ?
C28 C2 C27 C17 -10(7) 2_667 . . 2_767 ?
