#------------------------------------------------------------------------------
#$Date: 2021-07-16 07:38:59 +0300 (Fri, 16 Jul 2021) $
#$Revision: 267584 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/32/7243236.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_7243236
loop_
_publ_author_name
'Ly, Giang Thi'
'Choi, Jun'
'Kim, Youngmee'
'Kim, Yuna'
'Kim, Sujin'
'Yang, So-Hyeon'
'Kim, Sung-Jin'
_publ_section_title
;
 One-dimensional lead iodide hybrid stabilized by inorganic hexarhenium
 cluster cations as a new broad-band emitter
;
_journal_issue                   40
_journal_name_full               'RSC Advances'
_journal_page_first              24580
_journal_page_last               24587
_journal_paper_doi               10.1039/D1RA04170C
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C42 H80 I8 N20 O8 Pb3 Re6 S8'
_chemical_formula_weight         4003.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-09-29 deposited with the CCDC.	2021-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.416(3)
_cell_angle_beta                 93.892(3)
_cell_angle_gamma                97.737(2)
_cell_formula_units_Z            1
_cell_length_a                   10.5488(5)
_cell_length_b                   11.2290(5)
_cell_length_c                   19.1582(10)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.49
_cell_volume                     2243.18(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_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  0.0761
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            72160
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_min         1.830
_exptl_absorpt_coefficient_mu    16.654
_exptl_absorpt_correction_T_max  0.514
_exptl_absorpt_correction_T_min  0.314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS V2012/1 Bruker Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.964
_exptl_crystal_description       rod
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.885
_refine_diff_density_min         -4.795
_refine_diff_density_rms         0.408
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         11031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0700P)²+35.4914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1348
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9121
_reflns_number_total             11031
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra04170c2.cif
_cod_data_source_block           ye958P-1
_cod_database_code               7243236
_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_min   0.082
_shelx_estimated_absorpt_t_max   0.556
_shelxl_version_number           2013-4
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
Re1 Re -0.06014(3) 0.62611(3) 0.45444(2) 0.01194(9) Uani 1 1 d . . . . .
Re2 Re 0.16458(3) 0.56485(3) 0.48597(2) 0.01204(9) Uani 1 1 d . . . . .
Re3 Re 0.00925(3) 0.58314(3) 0.58316(2) 0.01193(9) Uani 1 1 d . . . . .
S1 S 0.0885(2) 0.5999(2) 0.36741(13) 0.0145(4) Uani 1 1 d . . . . .
S2 S 0.1053(2) 0.75574(19) 0.52203(13) 0.0149(4) Uani 1 1 d . . . . .
S3 S -0.2000(2) 0.6338(2) 0.54860(13) 0.0150(4) Uani 1 1 d . . . . .
S4 S -0.2179(2) 0.4791(2) 0.39353(12) 0.0139(4) Uani 1 1 d . . . . .
Pb1 Pb 1.09386(4) 0.17646(4) -0.03416(3) 0.03143(12) Uani 1 1 d . . . . .
Pb2 Pb 1.0000 0.5000 0.0000 0.03022(15) Uani 1 2 d S . P . .
I1 I 1.03238(10) 0.37342(8) -0.14990(5) 0.0418(2) Uani 1 1 d . . . . .
I2 I 1.26310(8) 0.40598(8) 0.05375(5) 0.03739(19) Uani 1 1 d . . . . .
I3 I 1.28998(10) 0.07994(10) -0.11032(6) 0.0508(2) Uani 1 1 d . . . . .
I4 I 1.13490(12) 0.01197(9) 0.09389(6) 0.0544(3) Uani 1 1 d . . . . .
N11 N -0.1279(7) 0.7727(7) 0.3972(5) 0.0166(16) Uani 1 1 d . . . . .
N12 N -0.1628(8) 0.8702(7) 0.4280(5) 0.0197(17) Uani 1 1 d . . . . .
H12A H -0.1573 0.8849 0.4733 0.024 Uiso 1 1 calc R U . . .
C11 C -0.1506(11) 0.7837(10) 0.3284(6) 0.027(2) Uani 1 1 d . . . . .
H11 H -0.1353 0.7276 0.2937 0.032 Uiso 1 1 calc R U . . .
C12 C -0.2080(12) 0.9424(10) 0.3782(7) 0.032(3) Uani 1 1 d . . . . .
H12 H -0.2394 1.0165 0.3861 0.038 Uiso 1 1 calc R U . . .
C13 C -0.2002(12) 0.8902(11) 0.3159(7) 0.033(3) Uani 1 1 d . . . . .
H13 H -0.2243 0.9204 0.2715 0.039 Uiso 1 1 calc R U . . .
N21 N 0.3578(8) 0.6402(7) 0.4680(4) 0.0187(17) Uani 1 1 d . . . . .
N22 N 0.4254(8) 0.7313(8) 0.5071(5) 0.0245(19) Uani 1 1 d . . . . .
H22A H 0.3982 0.7632 0.5445 0.029 Uiso 1 1 calc R U . . .
C21 C 0.4293(10) 0.6181(10) 0.4181(6) 0.026(2) Uani 1 1 d . . . . .
H21 H 0.4051 0.5582 0.3827 0.032 Uiso 1 1 calc R U . . .
C22 C 0.5390(11) 0.7661(11) 0.4812(7) 0.031(3) Uani 1 1 d . . . . .
H22 H 0.6027 0.8287 0.4992 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5458(10) 0.6933(11) 0.4231(7) 0.029(2) Uani 1 1 d . . . . .
H23 H 0.6145 0.6945 0.3934 0.035 Uiso 1 1 calc R U . . .
N31 N 0.0210(7) 0.6787(7) 0.6812(5) 0.0174(16) Uani 1 1 d . . . . .
N32 N -0.0709(9) 0.6615(8) 0.7282(5) 0.0253(19) Uani 1 1 d . . . . .
H32A H -0.1434 0.6127 0.7219 0.030 Uiso 1 1 calc R U . . .
C31 C 0.1122(11) 0.7609(10) 0.7095(6) 0.026(2) Uani 1 1 d . . . . .
H31 H 0.1877 0.7914 0.6875 0.032 Uiso 1 1 calc R U . . .
C32 C 0.0832(12) 0.7969(11) 0.7755(7) 0.033(3) Uani 1 1 d . . . . .
H32 H 0.1328 0.8542 0.8065 0.040 Uiso 1 1 calc R U . . .
C33 C -0.0340(12) 0.7305(11) 0.7859(6) 0.030(3) Uani 1 1 d . . . . .
H33 H -0.0805 0.7329 0.8265 0.036 Uiso 1 1 calc R U . . .
O41 O 0.8909(9) 0.2915(8) 0.0344(5) 0.038(2) Uani 1 1 d . . . . .
C41 C 0.7825(14) 0.2387(13) 0.0231(7) 0.040(3) Uani 1 1 d . . . . .
H41 H 0.7730 0.1738 -0.0098 0.048 Uiso 1 1 calc R U . . .
N41 N 0.6790(11) 0.2603(10) 0.0503(6) 0.042(3) Uiso 1 1 d . . . . .
C42 C 0.6834(16) 0.3568(15) 0.1034(9) 0.054(4) Uiso 1 1 d . . . . .
H42A H 0.6904 0.3228 0.1503 0.081 Uiso 1 1 calc R U . . .
H42B H 0.6048 0.3945 0.0977 0.081 Uiso 1 1 calc R U . . .
H42C H 0.7579 0.4173 0.0976 0.081 Uiso 1 1 calc R U . . .
C43 C 0.5526(16) 0.1930(15) 0.0304(10) 0.057(4) Uiso 1 1 d . . . . .
H43A H 0.5596 0.1377 -0.0085 0.085 Uiso 1 1 calc R U . . .
H43B H 0.4927 0.2492 0.0160 0.085 Uiso 1 1 calc R U . . .
H43C H 0.5210 0.1471 0.0705 0.085 Uiso 1 1 calc R U . . .
O51 O 0.3996(8) 0.8337(9) 0.6341(5) 0.040(2) Uani 1 1 d . . . . .
C51 C 0.4859(13) 0.7947(12) 0.6706(8) 0.043(3) Uani 1 1 d . . . . .
H51 H 0.5253 0.7319 0.6515 0.052 Uiso 1 1 calc R U . . .
N51 N 0.5265(10) 0.8341(9) 0.7337(7) 0.038(3) Uani 1 1 d . . . . .
C52 C 0.4668(15) 0.9261(15) 0.7671(9) 0.056(4) Uani 1 1 d . . . . .
H52A H 0.4291 0.9751 0.7312 0.083 Uiso 1 1 calc R U . . .
H52B H 0.5314 0.9773 0.7970 0.083 Uiso 1 1 calc R U . . .
H52C H 0.3994 0.8882 0.7957 0.083 Uiso 1 1 calc R U . . .
C53 C 0.626(2) 0.7820(19) 0.7778(12) 0.083(7) Uani 1 1 d . . . . .
H53A H 0.6895 0.7563 0.7480 0.124 Uiso 1 1 calc R U . . .
H53B H 0.5855 0.7126 0.8027 0.124 Uiso 1 1 calc R U . . .
H53C H 0.6683 0.8427 0.8118 0.124 Uiso 1 1 calc R U . . .
O61 O 0.7965(10) -0.0602(9) 0.5564(6) 0.051(3) Uiso 1 1 d . . . . .
C61 C 0.8458(14) -0.0288(12) 0.6167(8) 0.042(3) Uiso 1 1 d . . . . .
H61 H 0.9207 -0.0606 0.6338 0.051 Uiso 1 1 calc R U . . .
N61 N 0.7970(10) 0.0464(9) 0.6566(6) 0.034(2) Uiso 1 1 d . . . . .
C62 C 0.6840(16) 0.1028(15) 0.6334(10) 0.056(4) Uiso 1 1 d . . . . .
H62A H 0.6787 0.1083 0.5823 0.085 Uiso 1 1 calc R U . . .
H62B H 0.6913 0.1835 0.6543 0.085 Uiso 1 1 calc R U . . .
H62C H 0.6065 0.0540 0.6482 0.085 Uiso 1 1 calc R U . . .
C63 C 0.8527(18) 0.0854(17) 0.7236(10) 0.065(5) Uiso 1 1 d . . . . .
H63A H 0.9323 0.0506 0.7332 0.098 Uiso 1 1 calc R U . . .
H63B H 0.7928 0.0594 0.7591 0.098 Uiso 1 1 calc R U . . .
H63C H 0.8716 0.1733 0.7248 0.098 Uiso 1 1 calc R U . . .
O71 O 0.3070(8) 0.4759(8) 0.2740(5) 0.036(2) Uiso 1 1 d . . . . .
C71 C 0.3061(14) 0.5596(13) 0.2343(8) 0.043(3) Uiso 1 1 d . . . . .
H71 H 0.2243 0.5803 0.2194 0.052 Uiso 1 1 calc R U . . .
N71 N 0.4059(13) 0.6248(12) 0.2095(8) 0.056(3) Uiso 1 1 d . . . . .
C72 C 0.527(2) 0.592(2) 0.2241(12) 0.079(6) Uiso 1 1 d . . . . .
H72A H 0.5223 0.5288 0.2590 0.119 Uiso 1 1 calc R U . . .
H72B H 0.5854 0.6624 0.2426 0.119 Uiso 1 1 calc R U . . .
H72C H 0.5586 0.5630 0.1812 0.119 Uiso 1 1 calc R U . . .
C73 C 0.390(2) 0.713(2) 0.1564(13) 0.091(7) Uiso 1 1 d . . . . .
H73A H 0.4130 0.6825 0.1115 0.137 Uiso 1 1 calc R U . . .
H73B H 0.4458 0.7877 0.1693 0.137 Uiso 1 1 calc R U . . .
H73C H 0.3005 0.7278 0.1523 0.137 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'
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'
Re Re -1.0185 7.2310 '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'
O O 0.0106 0.0060 '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
N11 Re1 S1 91.1(2) . . ?
N11 Re1 S2 93.6(2) . . ?
S1 Re1 S2 90.08(8) . . ?
N11 Re1 S4 92.4(2) . . ?
S1 Re1 S4 89.83(8) . . ?
S2 Re1 S4 173.99(8) . . ?
N11 Re1 S3 95.4(2) . . ?
S1 Re1 S3 173.52(8) . . ?
S2 Re1 S3 89.49(8) . . ?
S4 Re1 S3 89.92(8) . . ?
N11 Re1 Re2 136.0(2) . 2_566 ?
S1 Re1 Re2 117.36(5) . 2_566 ?
S2 Re1 Re2 117.45(6) . 2_566 ?
S4 Re1 Re2 57.50(6) . 2_566 ?
S3 Re1 Re2 57.41(5) . 2_566 ?
N11 Re1 Re3 133.0(2) . 2_566 ?
S1 Re1 Re3 57.38(5) . 2_566 ?
S2 Re1 Re3 117.68(6) . 2_566 ?
S4 Re1 Re3 57.55(5) . 2_566 ?
S3 Re1 Re3 117.38(5) . 2_566 ?
Re2 Re1 Re3 60.013(14) 2_566 2_566 ?
N11 Re1 Re2 134.1(2) . . ?
S1 Re1 Re2 57.53(6) . . ?
S2 Re1 Re2 57.75(5) . . ?
S4 Re1 Re2 117.48(5) . . ?
S3 Re1 Re2 117.13(6) . . ?
Re2 Re1 Re2 89.901(15) 2_566 . ?
Re3 Re1 Re2 59.969(13) 2_566 . ?
N11 Re1 Re3 137.0(2) . . ?
S1 Re1 Re3 117.40(6) . . ?
S2 Re1 Re3 57.50(6) . . ?
S4 Re1 Re3 117.45(6) . . ?
S3 Re1 Re3 57.26(6) . . ?
Re2 Re1 Re3 59.974(14) 2_566 . ?
Re3 Re1 Re3 89.979(16) 2_566 . ?
Re2 Re1 Re3 59.906(14) . . ?
N21 Re2 S3 92.6(2) . 2_566 ?
N21 Re2 S4 93.5(2) . 2_566 ?
S3 Re2 S4 90.22(8) 2_566 2_566 ?
N21 Re2 S1 92.5(2) . . ?
S3 Re2 S1 89.49(8) 2_566 . ?
S4 Re2 S1 174.00(7) 2_566 . ?
N21 Re2 S2 93.6(2) . . ?
S3 Re2 S2 173.86(7) 2_566 . ?
S4 Re2 S2 89.81(8) 2_566 . ?
S1 Re2 S2 89.84(8) . . ?
N21 Re2 Re1 135.0(2) . 2_566 ?
S3 Re2 Re1 57.72(6) 2_566 2_566 ?
S4 Re2 Re1 57.66(5) 2_566 2_566 ?
S1 Re2 Re1 117.45(5) . 2_566 ?
S2 Re2 Re1 117.48(6) . 2_566 ?
N21 Re2 Re3 135.7(2) . . ?
S3 Re2 Re3 117.71(6) 2_566 . ?
S4 Re2 Re3 57.61(5) 2_566 . ?
S1 Re2 Re3 117.48(6) . . ?
S2 Re2 Re3 57.48(6) . . ?
Re1 Re2 Re3 60.031(13) 2_566 . ?
N21 Re2 Re3 134.2(2) . 2_566 ?
S3 Re2 Re3 57.40(5) 2_566 2_566 ?
S4 Re2 Re3 117.76(5) 2_566 2_566 ?
S1 Re2 Re3 57.36(5) . 2_566 ?
S2 Re2 Re3 117.40(6) . 2_566 ?
Re1 Re2 Re3 60.127(14) 2_566 2_566 ?
Re3 Re2 Re3 90.079(16) . 2_566 ?
N21 Re2 Re1 134.9(2) . . ?
S3 Re2 Re1 117.35(6) 2_566 . ?
S4 Re2 Re1 117.66(5) 2_566 . ?
S1 Re2 Re1 57.44(5) . . ?
S2 Re2 Re1 57.46(5) . . ?
Re1 Re2 Re1 90.100(15) 2_566 . ?
Re3 Re2 Re1 60.079(14) . . ?
Re3 Re2 Re1 59.970(13) 2_566 . ?
N31 Re3 S1 92.5(2) . 2_566 ?
N31 Re3 S3 93.5(2) . . ?
S1 Re3 S3 89.71(8) 2_566 . ?
N31 Re3 S4 92.5(2) . 2_566 ?
S1 Re3 S4 89.97(8) 2_566 2_566 ?
S3 Re3 S4 174.05(8) . 2_566 ?
N31 Re3 S2 93.4(2) . . ?
S1 Re3 S2 174.04(8) 2_566 . ?
S3 Re3 S2 89.76(8) . . ?
S4 Re3 S2 89.94(8) 2_566 . ?
N31 Re3 Re2 135.0(2) . . ?
S1 Re3 Re2 117.47(6) 2_566 . ?
S3 Re3 Re2 117.64(6) . . ?
S4 Re3 Re2 57.50(6) 2_566 . ?
S2 Re3 Re2 57.79(6) . . ?
N31 Re3 Re2 135.1(2) . 2_566 ?
S1 Re3 Re2 57.61(6) 2_566 2_566 ?
S3 Re3 Re2 57.50(5) . 2_566 ?
S4 Re3 Re2 117.63(6) 2_566 2_566 ?
S2 Re3 Re2 117.40(6) . 2_566 ?
Re2 Re3 Re2 89.920(15) . 2_566 ?
N31 Re3 Re1 134.2(2) . 2_566 ?
S1 Re3 Re1 57.55(6) 2_566 2_566 ?
S3 Re3 Re1 117.54(6) . 2_566 ?
S4 Re3 Re1 57.60(5) 2_566 2_566 ?
S2 Re3 Re1 117.72(6) . 2_566 ?
Re2 Re3 Re1 59.957(13) . 2_566 ?
Re2 Re3 Re1 60.061(13) 2_566 2_566 ?
N31 Re3 Re1 135.7(2) . . ?
S1 Re3 Re1 117.48(6) 2_566 . ?
S3 Re3 Re1 57.66(6) . . ?
S4 Re3 Re1 117.49(6) 2_566 . ?
S2 Re3 Re1 57.53(6) . . ?
Re2 Re3 Re1 60.014(14) . . ?
Re2 Re3 Re1 59.897(14) 2_566 . ?
Re1 Re3 Re1 90.020(16) 2_566 . ?
Re3 S1 Re1 65.07(6) 2_566 . ?
Re3 S1 Re2 65.04(6) 2_566 . ?
Re1 S1 Re2 65.04(6) . . ?
Re3 S2 Re1 64.97(6) . . ?
Re3 S2 Re2 64.72(6) . . ?
Re1 S2 Re2 64.79(6) . . ?
Re3 S3 Re2 65.09(6) . 2_566 ?
Re3 S3 Re1 65.08(6) . . ?
Re2 S3 Re1 64.87(6) 2_566 . ?
Re2 S4 Re3 64.90(6) 2_566 2_566 ?
Re2 S4 Re1 64.83(6) 2_566 . ?
Re3 S4 Re1 64.84(6) 2_566 . ?
I3 Pb1 I4 92.55(3) . . ?
I3 Pb1 I4 95.64(3) . 2_755 ?
I4 Pb1 I4 89.78(3) . 2_755 ?
I3 Pb1 I1 95.82(3) . . ?
I4 Pb1 I1 171.01(3) . . ?
I4 Pb1 I1 92.67(3) 2_755 . ?
I3 Pb1 I2 102.11(3) . . ?
I4 Pb1 I2 89.62(3) . . ?
I4 Pb1 I2 162.24(3) 2_755 . ?
I1 Pb1 I2 85.41(2) . . ?
O41 Pb2 O41 180.0 . 2_765 ?
O41 Pb2 I2 85.5(2) . . ?
O41 Pb2 I2 94.5(2) 2_765 . ?
O41 Pb2 I2 94.5(2) . 2_765 ?
O41 Pb2 I2 85.5(2) 2_765 2_765 ?
I2 Pb2 I2 180.0 . 2_765 ?
O41 Pb2 I1 94.4(2) . 2_765 ?
O41 Pb2 I1 85.6(2) 2_765 2_765 ?
I2 Pb2 I1 93.17(2) . 2_765 ?
I2 Pb2 I1 86.83(2) 2_765 2_765 ?
O41 Pb2 I1 85.6(2) . . ?
O41 Pb2 I1 94.4(2) 2_765 . ?
I2 Pb2 I1 86.83(2) . . ?
I2 Pb2 I1 93.17(2) 2_765 . ?
I1 Pb2 I1 180.0 2_765 . ?
Pb1 I1 Pb2 75.02(2) . . ?
Pb2 I2 Pb1 74.653(19) . . ?
Pb1 I4 Pb1 90.22(3) . 2_755 ?
C11 N11 N12 107.0(8) . . ?
C11 N11 Re1 129.2(7) . . ?
N12 N11 Re1 123.6(7) . . ?
N11 N12 C12 109.5(9) . . ?
N11 N12 H12A 125.3 . . ?
C12 N12 H12A 125.3 . . ?
N11 C11 C13 108.9(10) . . ?
N11 C11 H11 125.6 . . ?
C13 C11 H11 125.6 . . ?
C13 C12 N12 107.5(10) . . ?
C13 C12 H12 126.3 . . ?
N12 C12 H12 126.3 . . ?
C12 C13 C11 107.1(10) . . ?
C12 C13 H13 126.4 . . ?
C11 C13 H13 126.4 . . ?
C21 N21 N22 106.4(9) . . ?
C21 N21 Re2 129.9(7) . . ?
N22 N21 Re2 123.6(7) . . ?
C22 N22 N21 110.8(9) . . ?
C22 N22 H22A 124.6 . . ?
N21 N22 H22A 124.6 . . ?
N21 C21 C23 111.5(11) . . ?
N21 C21 H21 124.2 . . ?
C23 C21 H21 124.2 . . ?
N22 C22 C23 106.9(10) . . ?
N22 C22 H22 126.6 . . ?
C23 C22 H22 126.6 . . ?
C22 C23 C21 104.4(10) . . ?
C22 C23 H23 127.8 . . ?
C21 C23 H23 127.8 . . ?
C31 N31 N32 106.2(9) . . ?
C31 N31 Re3 130.1(7) . . ?
N32 N31 Re3 123.6(6) . . ?
C33 N32 N31 109.9(9) . . ?
C33 N32 H32A 125.0 . . ?
N31 N32 H32A 125.0 . . ?
N31 C31 C32 111.3(10) . . ?
N31 C31 H31 124.4 . . ?
C32 C31 H31 124.4 . . ?
C33 C32 C31 104.5(10) . . ?
C33 C32 H32 127.8 . . ?
C31 C32 H32 127.8 . . ?
N32 C33 C32 108.1(10) . . ?
N32 C33 H33 126.0 . . ?
C32 C33 H33 126.0 . . ?
C41 O41 Pb2 132.9(9) . . ?
O41 C41 N41 128.0(14) . . ?
O41 C41 H41 116.0 . . ?
N41 C41 H41 116.0 . . ?
C41 N41 C43 122.9(13) . . ?
C41 N41 C42 120.5(13) . . ?
C43 N41 C42 116.5(12) . . ?
N41 C42 H42A 109.5 . . ?
N41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N41 C43 H43A 109.5 . . ?
N41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O51 C51 N51 124.6(12) . . ?
O51 C51 H51 117.7 . . ?
N51 C51 H51 117.7 . . ?
C51 N51 C52 120.4(12) . . ?
C51 N51 C53 123.6(13) . . ?
C52 N51 C53 115.8(14) . . ?
N51 C52 H52A 109.5 . . ?
N51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N51 C53 H53A 109.5 . . ?
N51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O61 C61 N61 122.2(14) . . ?
O61 C61 H61 118.9 . . ?
N61 C61 H61 118.9 . . ?
C61 N61 C63 123.1(13) . . ?
C61 N61 C62 122.4(13) . . ?
C63 N61 C62 114.3(13) . . ?
N61 C62 H62A 109.5 . . ?
N61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N61 C63 H63A 109.5 . . ?
N61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O71 C71 N71 127.3(14) . . ?
O71 C71 H71 116.4 . . ?
N71 C71 H71 116.4 . . ?
C71 N71 C72 119.1(16) . . ?
C71 N71 C73 121.2(16) . . ?
C72 N71 C73 118.4(17) . . ?
N71 C72 H72A 109.5 . . ?
N71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N71 C73 H73A 109.5 . . ?
N71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
N71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
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
Re1 N11 2.159(8) . ?
Re1 S1 2.408(2) . ?
Re1 S2 2.413(2) . ?
Re1 S4 2.414(2) . ?
Re1 S3 2.414(2) . ?
Re1 Re2 2.5856(5) 2_566 ?
Re1 Re3 2.5875(5) 2_566 ?
Re1 Re2 2.5899(5) . ?
Re1 Re3 2.5916(5) . ?
Re2 N21 2.150(8) . ?
Re2 S3 2.406(2) 2_566 ?
Re2 S4 2.410(2) 2_566 ?
Re2 S1 2.410(2) . ?
Re2 S2 2.421(2) . ?
Re2 Re1 2.5856(5) 2_566 ?
Re2 Re3 2.5871(5) . ?
Re2 Re3 2.5875(5) 2_566 ?
Re3 N31 2.144(9) . ?
Re3 S1 2.403(2) 2_566 ?
Re3 S3 2.404(2) . ?
Re3 S4 2.412(2) 2_566 ?
Re3 S2 2.412(2) . ?
Re3 Re2 2.5876(5) 2_566 ?
Re3 Re1 2.5876(5) 2_566 ?
S1 Re3 2.403(2) 2_566 ?
S3 Re2 2.406(2) 2_566 ?
S4 Re2 2.409(2) 2_566 ?
S4 Re3 2.412(2) 2_566 ?
Pb1 I3 2.9281(11) . ?
Pb1 I4 3.1232(12) . ?
Pb1 I4 3.1345(12) 2_755 ?
Pb1 I1 3.2389(10) . ?
Pb1 I2 3.3101(9) . ?
Pb2 O41 2.577(9) . ?
Pb2 O41 2.577(9) 2_765 ?
Pb2 I2 3.2085(8) . ?
Pb2 I2 3.2086(8) 2_765 ?
Pb2 I1 3.2540(9) 2_765 ?
Pb2 I1 3.2540(9) . ?
I4 Pb1 3.1345(12) 2_755 ?
N11 C11 1.333(14) . ?
N11 N12 1.345(12) . ?
N12 C12 1.360(14) . ?
N12 H12A 0.8800 . ?
C11 C13 1.384(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.338(18) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
N21 C21 1.299(14) . ?
N21 N22 1.354(12) . ?
N22 C22 1.339(14) . ?
N22 H22A 0.8800 . ?
C21 C23 1.391(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(17) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
N31 C31 1.324(13) . ?
N31 N32 1.364(12) . ?
N32 C33 1.349(14) . ?
N32 H32A 0.8800 . ?
C31 C32 1.392(16) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(16) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
O41 C41 1.220(16) . ?
C41 N41 1.292(17) . ?
C41 H41 0.9500 . ?
N41 C43 1.466(19) . ?
N41 C42 1.48(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O51 C51 1.238(17) . ?
C51 N51 1.308(18) . ?
C51 H51 0.9500 . ?
N51 C52 1.447(18) . ?
N51 C53 1.49(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
O61 C61 1.263(17) . ?
C61 N61 1.312(17) . ?
C61 H61 0.9500 . ?
N61 C63 1.42(2) . ?
N61 C62 1.468(19) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
O71 C71 1.214(16) . ?
C71 N71 1.317(19) . ?
C71 H71 0.9500 . ?
N71 C72 1.39(2) . ?
N71 C73 1.44(3) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
