#------------------------------------------------------------------------------
#$Date: 2019-11-24 15:06:28 +0100 (dom 24 de nov de 2019) $
#$Revision: 238477 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/76/7237658.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_7237658
loop_
_publ_author_name
'Ozaki, Masashi'
'Ishikura, Yasuhisa'
'Truong, Minh Anh'
'Liu, Jiewei'
'Okada, Iku'
'Tanabe, Taro'
'Sekimoto, Shun'
'Ohtsuki, Tsutomu'
'Murata, Yasujiro'
'Murdey, Richard'
'Wakamiya, Atsushi'
_publ_section_title
;
 Iodine-rich mixed composition perovskites optimised for tin(iv) oxide
 transport layers: the influence of halide ion ratio, annealing time, and
 ambient air aging on solar cell performance
;
_journal_issue                   28
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              16947
_journal_paper_doi               10.1039/C9TA02142F
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C6 H24 I8 N2 O2 Pb3 S2'
_chemical_formula_weight         1857.16
_chemical_name_common            'MA2Pb3I8 DMSO complex'
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-11-26 deposited with the CCDC.	2019-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.5887(9)
_cell_length_b                   27.262(5)
_cell_length_c                   26.789(5)
_cell_measurement_reflns_used    3525
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.49
_cell_volume                     3351.2(11)
_computing_molecular_graphics    'ORTEP 3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX II ULTRA'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            8343
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    22.534
_exptl_absorpt_correction_T_max  0.6614
_exptl_absorpt_correction_T_min  0.0996
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.154
_refine_diff_density_min         -1.381
_refine_diff_density_rms         0.663
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.00030(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²?l³/sin(2?q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         3525
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[?s²(Fo²)+(0.0529P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                3315
_reflns_number_total             3525
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ta02142f2.cif
_cod_data_source_block           perodmso
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      Cmc21
_cod_database_code               7237658
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 1.0000 0.12124(3) 0.08461(3) 0.01326(17) Uani 1 2 d S . .
Pb2 Pb 0.5000 0.00954(3) -0.01933(3) 0.0159(2) Uani 1 2 d S . .
Pb3 Pb 0.5000 0.23532(3) 0.18962(3) 0.0176(2) Uani 1 2 d S . .
I1 I 0.5000 0.20206(5) 0.06485(5) 0.0154(3) Uani 1 2 d S . .
I3 I 1.0000 0.09577(5) -0.03326(4) 0.0139(3) Uani 1 2 d S . .
I6 I 1.0000 0.14896(5) 0.20013(5) 0.0158(3) Uani 1 2 d S . .
I2 I 0.5000 0.04166(4) 0.10686(5) 0.0155(3) Uani 1 2 d S . .
I4 I 0.0000 -0.06523(4) 0.01124(5) 0.0158(3) Uani 1 2 d S . .
I7 I 1.0000 0.31265(5) 0.16661(5) 0.0169(3) Uani 1 2 d S . .
I5 I 0.5000 -0.01449(5) -0.12982(5) 0.0253(3) Uani 1 2 d S . .
I8 I 0.5000 0.25386(5) 0.30057(5) 0.0290(4) Uani 1 2 d S . .
S2 S 0.3590(16) 0.1997(2) 0.4643(2) 0.0180(14) Uani 0.50 1 d PU A -1
S1 S -0.1463(15) 0.0541(2) 0.7220(3) 0.0189(14) Uani 0.50 1 d PU B -1
O2 O 0.5000 0.1626(5) 0.4258(5) 0.032(4) Uani 1 2 d S . .
C1 C 0.037(9) 0.0671(8) 0.6639(8) 0.018(5) Uani 0.50 1 d PU B -1
H1 H -0.0417 0.0972 0.6494 0.027 Uiso 0.50 1 calc PR B -1
H2 H 0.0073 0.0398 0.6407 0.027 Uiso 1 2 calc SR B -1
H3 H 0.2464 0.0712 0.6701 0.027 Uiso 0.50 1 calc PR B -1
C2 C 0.046(7) -0.0012(8) 0.7382(10) 0.021(5) Uani 0.50 1 d PU B -1
H4 H -0.0290 -0.0138 0.7700 0.032 Uiso 0.50 1 calc PR B -1
H5 H 0.2541 0.0059 0.7414 0.032 Uiso 0.50 1 calc PR B -1
H6 H 0.0162 -0.0258 0.7120 0.032 Uiso 0.50 1 calc PR B -1
C3 C 0.550(7) 0.2542(8) 0.4469(9) 0.020(5) Uani 0.50 1 d PU A -1
H7 H 0.4679 0.2671 0.4157 0.031 Uiso 0.50 1 calc PR A -1
H8 H 0.7564 0.2466 0.4420 0.031 Uiso 0.50 1 calc PR A -1
H9 H 0.5293 0.2788 0.4733 0.031 Uiso 0.50 1 calc PR A -1
C4 C 0.467(10) 0.1873(8) 0.5198(8) 0.022(5) Uani 0.50 1 d PU A -1
H10 H 0.3697 0.1576 0.5316 0.033 Uiso 0.50 1 calc PR A -1
H11 H 0.4202 0.2148 0.5420 0.033 Uiso 0.50 1 calc PR A -1
H12 H 0.6787 0.1821 0.5196 0.033 Uiso 0.50 1 calc PR A -1
O1 O 0.0000 0.0941(5) 0.7587(6) 0.035(4) Uani 1 2 d S . .
C5 C 0.964(7) 0.1178(6) 0.3870(7) 0.013(4) Uiso 0.25 1 d P C -1
H31 H 0.9160 0.0828 0.3922 0.019 Uiso 0.25 1 d P D -1
H32 H 0.8189 0.1379 0.4048 0.019 Uiso 0.25 1 d P E -1
H33 H 1.1572 0.1247 0.3993 0.019 Uiso 0.25 1 d P F -1
C6 C 0.459(6) 0.1419(7) 0.7933(7) 0.014(4) Uiso 0.25 1 d P G -1
H37 H 0.2968 0.1170 0.7892 0.021 Uiso 0.25 1 d P H -1
H38 H 0.6176 0.1315 0.7710 0.021 Uiso 0.25 1 d P I -1
H39 H 0.3949 0.1733 0.7883 0.021 Uiso 0.25 1 d P J -1
N16 N 0.576(4) 0.1354(7) 0.8498(8) 0.014(4) Uiso 0.25 1 d P G -1
H140 H 0.5824 0.1001 0.8596 0.021 Uiso 0.25 1 d P K -1
H141 H 0.4452 0.1525 0.8727 0.021 Uiso 0.25 1 d P L -1
H142 H 0.7724 0.1488 0.8524 0.021 Uiso 0.25 1 d P M -1
N15 N 0.945(5) 0.1308(7) 0.3333(7) 0.013(4) Uiso 0.25 1 d P C -1
H134 H 1.0525 0.1595 0.3250 0.019 Uiso 0.25 1 d P N -1
H135 H 0.7418 0.1331 0.3218 0.019 Uiso 0.25 1 d P O -1
H136 H 1.0337 0.1022 0.3128 0.019 Uiso 0.25 1 d P P -1
N5 N 0.964(7) 0.1178(6) 0.3870(7) 0.013(4) Uiso 0.25 1 d P Q -2
H131 H 0.9160 0.0828 0.3922 0.019 Uiso 0.25 1 d P R -2
H132 H 0.8189 0.1379 0.4048 0.019 Uiso 0.25 1 d P S -2
H133 H 1.1572 0.1247 0.3993 0.019 Uiso 0.25 1 d P T -2
C15 C 0.945(5) 0.1308(7) 0.3333(7) 0.013(4) Uiso 0.25 1 d P Q -2
H34 H 1.0525 0.1595 0.3250 0.019 Uiso 0.25 1 d P U -2
H35 H 0.7418 0.1331 0.3218 0.019 Uiso 0.25 1 d P V -2
H36 H 1.0337 0.1022 0.3128 0.019 Uiso 0.25 1 d P W -2
N6 N 0.459(6) 0.1419(7) 0.7933(7) 0.014(4) Uiso 0.25 1 d P X -2
H137 H 0.2968 0.1170 0.7892 0.021 Uiso 0.25 1 d P Y -2
H138 H 0.6176 0.1315 0.7710 0.021 Uiso 0.25 1 d P Z -2
H139 H 0.3949 0.1733 0.7883 0.021 Uiso 0.25 1 d P A -2
C16 C 0.576(4) 0.1354(7) 0.8498(8) 0.014(4) Uiso 0.25 1 d P X -2
H40 H 0.5824 0.1001 0.8596 0.021 Uiso 0.25 1 d P B -2
H41 H 0.4452 0.1525 0.8727 0.021 Uiso 0.25 1 d P C -2
H42 H 0.7724 0.1488 0.8524 0.021 Uiso 0.25 1 d P D -2
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
I6 Pb1 I2 88.85(3) . .
I6 Pb1 I2 88.85(3) . 1_655
I2 Pb1 I2 91.12(4) . 1_655
I6 Pb1 I1 89.85(3) . 1_655
I2 Pb1 I1 178.68(5) . 1_655
I2 Pb1 I1 89.07(2) 1_655 1_655
I6 Pb1 I1 89.85(3) . .
I2 Pb1 I1 89.07(2) . .
I2 Pb1 I1 178.68(5) 1_655 .
I1 Pb1 I1 90.72(4) 1_655 .
I6 Pb1 I3 178.68(4) . .
I2 Pb1 I3 92.07(3) . .
I2 Pb1 I3 92.07(3) 1_655 .
I1 Pb1 I3 89.22(3) 1_655 .
I1 Pb1 I3 89.22(3) . .
I5 Pb2 I4 96.49(3) . .
I5 Pb2 I4 96.49(3) . 1_655
I4 Pb2 I4 92.49(4) . 1_655
I5 Pb2 I3 92.49(3) . .
I4 Pb2 I3 170.64(4) . .
I4 Pb2 I3 89.09(3) 1_655 .
I5 Pb2 I3 92.49(3) . 1_455
I4 Pb2 I3 89.09(3) . 1_455
I4 Pb2 I3 170.64(4) 1_655 1_455
I3 Pb2 I3 87.89(4) . 1_455
I8 Pb3 I7 94.59(4) . .
I8 Pb3 I7 94.59(4) . 1_455
I7 Pb3 I7 92.50(4) . 1_455
I8 Pb3 I6 92.04(3) . 1_455
I7 Pb3 I6 172.97(4) . 1_455
I7 Pb3 I6 89.30(3) 1_455 1_455
I8 Pb3 I6 92.04(3) . .
I7 Pb3 I6 89.30(3) . .
I7 Pb3 I6 172.97(4) 1_455 .
I6 Pb3 I6 88.12(4) 1_455 .
Pb1 I1 Pb1 90.72(4) 1_455 .
Pb1 I3 Pb2 92.43(3) . 1_655
Pb1 I3 Pb2 92.43(3) . .
Pb2 I3 Pb2 87.89(4) 1_655 .
Pb1 I6 Pb3 94.95(3) . 1_655
Pb1 I6 Pb3 94.95(3) . .
Pb3 I6 Pb3 88.12(4) 1_655 .
Pb1 I2 Pb1 91.12(4) . 1_455
Pb2 I4 Pb2 92.49(4) . 1_455
Pb3 I7 Pb3 92.50(4) . 1_655
O2 S2 C4 110.0(13) . .
O2 S2 C3 99.2(11) . .
C4 S2 C3 105.4(15) . .
O1 S1 C2 102.4(10) . .
O1 S1 C1 101.5(11) . .
C2 S1 C1 98.3(14) . .
S2 O2 S2 48.2(6) . 3_655
S1 C1 H1 109.5 . .
S1 C1 H2 109.5 . .
H1 C1 H2 109.5 . .
S1 C1 H3 109.5 . .
H1 C1 H3 109.5 . .
H2 C1 H3 109.5 . .
S1 C2 H4 109.5 . .
S1 C2 H5 109.5 . .
H4 C2 H5 109.5 . .
S1 C2 H6 109.5 . .
H4 C2 H6 109.5 . .
H5 C2 H6 109.5 . .
S2 C3 H7 109.5 . .
S2 C3 H8 109.5 . .
H7 C3 H8 109.5 . .
S2 C3 H9 109.5 . .
H7 C3 H9 109.5 . .
H8 C3 H9 109.5 . .
S2 C4 H10 109.5 . .
S2 C4 H11 109.5 . .
H10 C4 H11 109.5 . .
S2 C4 H12 109.5 . .
H10 C4 H12 109.5 . .
H11 C4 H12 109.5 . .
S1 O1 S1 49.1(7) . 3
N15 C5 H31 110.8(17) . .
N15 C5 H32 107(2) . .
H31 C5 H32 108(3) . .
N15 C5 H33 110(2) . .
H31 C5 H33 110(2) . .
H32 C5 H33 110.2(18) . .
N15 C5 H131 110.8(17) . .
H31 C5 H131 0.0 . .
H32 C5 H131 108(3) . .
H33 C5 H131 110(2) . .
N15 C5 H132 107(2) . .
H31 C5 H132 108(3) . .
H32 C5 H132 0.0 . .
H33 C5 H132 110.2(18) . .
H131 C5 H132 108(3) . .
N15 C5 H133 110(2) . .
H31 C5 H133 110(2) . .
H32 C5 H133 110.2(18) . .
H33 C5 H133 0.0 . .
H131 C5 H133 110(2) . .
H132 C5 H133 110.2(18) . .
N16 C6 H37 105.8(16) . .
N16 C6 H38 107(2) . .
H37 C6 H38 106.5(17) . .
N16 C6 H39 110.3(17) . .
H37 C6 H39 112(3) . .
H38 C6 H39 115(2) . .
N16 C6 H137 105.8(16) . .
H37 C6 H137 0.0 . .
H38 C6 H137 106.5(17) . .
H39 C6 H137 112(3) . .
N16 C6 H138 107(2) . .
H37 C6 H138 106.5(17) . .
H38 C6 H138 0.0 . .
H39 C6 H138 115(2) . .
H137 C6 H138 106.5(17) . .
N16 C6 H139 110.3(17) . .
H37 C6 H139 112(3) . .
H38 C6 H139 115(2) . .
H39 C6 H139 0.0 . .
H137 C6 H139 112(3) . .
H138 C6 H139 115(2) . .
C6 N16 H140 111.2(17) . .
C6 N16 H141 109.5(19) . .
H140 N16 H141 108.3(19) . .
C6 N16 H142 109.4(19) . .
H140 N16 H142 108.2(19) . .
H141 N16 H142 110.3(19) . .
C6 N16 H40 111.2(17) . .
H140 N16 H40 0.0 . .
H141 N16 H40 108.3(19) . .
H142 N16 H40 108.2(19) . .
C6 N16 H41 109.5(19) . .
H140 N16 H41 108.3(19) . .
H141 N16 H41 0.0 . .
H142 N16 H41 110.3(19) . .
H40 N16 H41 108.3(19) . .
C6 N16 H42 109.4(19) . .
H140 N16 H42 108.2(19) . .
H141 N16 H42 110.3(19) . .
H142 N16 H42 0.0 . .
H40 N16 H42 108.2(19) . .
H41 N16 H42 110.3(19) . .
C5 N15 H134 113.0(18) . .
C5 N15 H135 112(2) . .
H134 N15 H135 111.6(19) . .
C5 N15 H136 108.0(17) . .
H134 N15 H136 107(2) . .
H135 N15 H136 104.7(17) . .
C5 N15 H34 113.0(18) . .
H134 N15 H34 0.0 . .
H135 N15 H34 111.6(19) . .
H136 N15 H34 107(2) . .
C5 N15 H35 112(2) . .
H134 N15 H35 111.6(19) . .
H135 N15 H35 0.0 . .
H136 N15 H35 104.7(17) . .
H34 N15 H35 111.6(19) . .
C5 N15 H36 108.0(17) . .
H134 N15 H36 107(2) . .
H135 N15 H36 104.7(17) . .
H136 N15 H36 0.0 . .
H34 N15 H36 107(2) . .
H35 N15 H36 104.7(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 I6 3.1856(16) .
Pb1 I2 3.2134(10) .
Pb1 I2 3.2134(10) 1_655
Pb1 I1 3.2246(10) 1_655
Pb1 I1 3.2246(10) .
Pb1 I3 3.2331(15) .
Pb2 I5 3.0317(17) .
Pb2 I4 3.1764(10) .
Pb2 I4 3.1764(10) 1_655
Pb2 I3 3.3061(10) .
Pb2 I3 3.3061(10) 1_455
Pb3 I8 3.0150(16) .
Pb3 I7 3.1762(11) .
Pb3 I7 3.1762(11) 1_455
Pb3 I6 3.2993(11) 1_455
Pb3 I6 3.2993(11) .
I1 Pb1 3.2246(10) 1_455
I3 Pb2 3.3061(10) 1_655
I6 Pb3 3.2993(11) 1_655
I2 Pb1 3.2134(10) 1_455
I4 Pb2 3.1764(10) 1_455
I7 Pb3 3.1762(11) 1_655
S2 O2 1.584(13) .
S2 C4 1.60(3) .
S2 C3 1.78(3) .
S1 O1 1.615(14) .
S1 C2 1.80(3) .
S1 C1 1.80(3) .
O2 S2 1.584(13) 3_655
C1 H1 0.9800 .
C1 H2 0.9800 .
C1 H3 0.9800 .
C2 H4 0.9800 .
C2 H5 0.9800 .
C2 H6 0.9800 .
C3 H7 0.9800 .
C3 H8 0.9800 .
C3 H9 0.9800 .
C4 H10 0.9800 .
C4 H11 0.9800 .
C4 H12 0.9800 .
O1 S1 1.615(14) 3
C5 N15 1.48(3) .
C5 H31 0.988(18) .
C5 H32 0.99(3) .
C5 H33 0.96(3) .
C5 H131 0.988(18) .
C5 H132 0.99(3) .
C5 H133 0.96(3) .
C6 N16 1.61(3) .
C6 H37 1.01(2) .
C6 H38 0.98(3) .
C6 H39 0.916(19) .
C6 H137 1.01(2) .
C6 H138 0.98(3) .
C6 H139 0.916(19) .
N16 H140 1.00(2) .
N16 H141 0.98(2) .
N16 H142 0.98(2) .
N16 H40 1.00(2) .
N16 H41 0.98(2) .
N16 H42 0.98(2) .
N15 H134 0.952(19) .
N15 H135 0.98(2) .
N15 H136 1.037(19) .
N15 H34 0.952(19) .
N15 H35 0.98(2) .
N15 H36 1.037(19) .
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_4
I6 Pb1 I1 Pb1 -90.15(3) . 1_455
I2 Pb1 I1 Pb1 -1.30(5) . 1_455
I2 Pb1 I1 Pb1 -99.6(13) 1_655 1_455
I1 Pb1 I1 Pb1 180.0 1_655 1_455
I3 Pb1 I1 Pb1 90.79(3) . 1_455
I6 Pb1 I3 Pb2 136.004(18) . 1_655
I2 Pb1 I3 Pb2 -89.60(3) . 1_655
I2 Pb1 I3 Pb2 1.60(2) 1_655 1_655
I1 Pb1 I3 Pb2 90.64(3) 1_655 1_655
I1 Pb1 I3 Pb2 -178.63(2) . 1_655
I6 Pb1 I3 Pb2 -136.004(18) . .
I2 Pb1 I3 Pb2 -1.60(2) . .
I2 Pb1 I3 Pb2 89.60(3) 1_655 .
I1 Pb1 I3 Pb2 178.63(2) 1_655 .
I1 Pb1 I3 Pb2 -90.64(3) . .
I5 Pb2 I3 Pb1 -179.95(2) . .
I4 Pb2 I3 Pb1 16.36(18) . .
I4 Pb2 I3 Pb1 -83.49(3) 1_655 .
I3 Pb2 I3 Pb1 87.65(3) 1_455 .
I5 Pb2 I3 Pb2 -87.60(3) . 1_655
I4 Pb2 I3 Pb2 108.71(16) . 1_655
I4 Pb2 I3 Pb2 8.86(4) 1_655 1_655
I3 Pb2 I3 Pb2 180.0 1_455 1_655
I2 Pb1 I6 Pb3 -178.69(2) . 1_655
I2 Pb1 I6 Pb3 90.16(3) 1_655 1_655
I1 Pb1 I6 Pb3 1.09(3) 1_655 1_655
I1 Pb1 I6 Pb3 -89.63(3) . 1_655
I3 Pb1 I6 Pb3 -44.27(2) . 1_655
I2 Pb1 I6 Pb3 -90.16(3) . .
I2 Pb1 I6 Pb3 178.69(2) 1_655 .
I1 Pb1 I6 Pb3 89.63(3) 1_655 .
I1 Pb1 I6 Pb3 -1.09(3) . .
I3 Pb1 I6 Pb3 44.27(2) . .
I8 Pb3 I6 Pb1 177.16(2) . .
I7 Pb3 I6 Pb1 -88.27(3) . .
I7 Pb3 I6 Pb1 16.7(3) 1_455 .
I6 Pb3 I6 Pb1 85.19(3) 1_455 .
I8 Pb3 I6 Pb3 -88.03(3) . 1_655
I7 Pb3 I6 Pb3 6.54(4) . 1_655
I7 Pb3 I6 Pb3 111.5(2) 1_455 1_655
I6 Pb3 I6 Pb3 180.0 1_455 1_655
I6 Pb1 I2 Pb1 91.17(3) . 1_455
I2 Pb1 I2 Pb1 180.0 1_655 1_455
I1 Pb1 I2 Pb1 81.8(13) 1_655 1_455
I1 Pb1 I2 Pb1 1.30(5) . 1_455
I3 Pb1 I2 Pb1 -87.88(3) . 1_455
I5 Pb2 I4 Pb2 -83.18(4) . 1_455
I4 Pb2 I4 Pb2 180.0 1_655 1_455
I3 Pb2 I4 Pb2 80.42(18) . 1_455
I3 Pb2 I4 Pb2 9.23(4) 1_455 1_455
I8 Pb3 I7 Pb3 85.19(4) . 1_655
I7 Pb3 I7 Pb3 180.0 1_455 1_655
I6 Pb3 I7 Pb3 -75.2(3) 1_455 1_655
I6 Pb3 I7 Pb3 -6.80(4) . 1_655
C4 S2 O2 S2 -58.3(16) . 3_655
C3 S2 O2 S2 51.9(10) . 3_655
C2 S1 O1 S1 49.4(10) . 3
C1 S1 O1 S1 -51.9(12) . 3
