#------------------------------------------------------------------------------
#$Date: 2023-11-08 01:00:26 +0200 (Wed, 08 Nov 2023) $
#$Revision: 287473 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/23/7132314.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_7132314
loop_
_publ_author_name
'Wang, Hai-Ping'
'Eichhöfer, Andreas'
'Gu, Zhi-Gang'
'Gruber, Nathalie'
'Stadler, Adrian-Mihail'
_publ_section_title
;
 Anion-encapsulating, discrete prism and extended frusta, from
 trimetallated triangular macrocycles and linkers.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d3cc00137g
_journal_year                    2023
_chemical_formula_moiety
'C128 H126 F24 N48 O24 Pb6 S8, 3(C F3 O3 S), F6 P,solvent'
_chemical_formula_sum            'C131 H126 F39 N48 O33 P Pb6 S11 en lv so t'
_chemical_formula_weight         5268.56
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-07 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   21.0367(9)
_cell_length_b                   21.0367(9)
_cell_length_c                   31.8231(16)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.64
_cell_measurement_theta_min      2.24
_cell_volume                     12196.3(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            216465
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.908
_diffrn_reflns_theta_min         1.936
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_exptl_absorpt_coefficient_mu    4.317
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5092
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.899
_refine_diff_density_min         -2.086
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         9913
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0615P)²+190.2079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1945
_refine_ls_wR_factor_ref         0.2101
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7225
_reflns_number_total             9913
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00137g2.cif
_cod_data_source_block           1PF6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        12196.3(12)
_cod_original_formula_sum        'C131 H126 F39 N48 O33 P Pb6 S11, solvent'
_cod_database_code               7132314
_shelx_shelxl_version_number     2018/3
_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   0.583
_shelx_estimated_absorpt_t_max   0.672
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'
'-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'
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 0.82875(2) 0.28173(2) 0.56153(2) 0.04695(14) Uani 1 1 d . . . . .
N1 N 0.6877(5) 0.1638(5) 0.5604(3) 0.053(2) Uani 1 1 d . . . . .
N2 N 0.7313(5) 0.0951(5) 0.5940(3) 0.052(2) Uani 1 1 d . . . . .
N3 N 0.7991(5) 0.1468(5) 0.5792(3) 0.049(2) Uani 1 1 d . . . . .
N4 N 0.9332(5) 0.2516(5) 0.5597(3) 0.054(2) Uani 1 1 d . . . . .
N5 N 0.9661(5) 0.3888(5) 0.5775(3) 0.052(2) Uani 1 1 d . . . . .
N6 N 0.9860(5) 0.4613(5) 0.5892(4) 0.060(2) Uani 1 1 d . . . . .
N7 N 0.8740(5) 0.4349(5) 0.5588(3) 0.051(2) Uani 1 1 d . . . . .
N8 N 0.8381(5) 0.2732(5) 0.6392(3) 0.055(2) Uani 1 1 d . . . . .
C1 C 0.6306(6) 0.1716(6) 0.5504(3) 0.051(2) Uani 1 1 d . . . . .
H1 H 0.641280 0.215090 0.535639 0.061 Uiso 1 1 calc R U . . .
C2 C 0.6738(6) 0.1056(6) 0.5842(4) 0.052(2) Uani 1 1 d . . . . .
C3 C 0.8447(6) 0.1238(6) 0.5714(4) 0.056(3) Uani 1 1 d . . . . .
C4 C 0.9204(6) 0.1824(7) 0.5598(4) 0.058(3) Uani 1 1 d . . . . .
C5 C 0.9751(7) 0.1658(7) 0.5504(5) 0.076(4) Uani 1 1 d . . . . .
H5 H 0.964695 0.116338 0.550085 0.091 Uiso 1 1 calc R U . . .
C6 C 1.0445(8) 0.2226(9) 0.5417(6) 0.095(5) Uani 1 1 d . . . . .
H6 H 1.082645 0.212392 0.535311 0.114 Uiso 1 1 calc R U . . .
C7 C 1.0591(7) 0.2943(8) 0.5421(5) 0.081(4) Uani 1 1 d . . . . .
H7 H 1.106765 0.333905 0.536000 0.097 Uiso 1 1 calc R U . . .
C8 C 1.0024(6) 0.3064(7) 0.5516(4) 0.059(3) Uani 1 1 d . . . . .
C9 C 1.0161(6) 0.3836(7) 0.5577(4) 0.064(3) Uani 1 1 d . . . . .
C10 C 0.9341(6) 0.4812(6) 0.5825(4) 0.052(2) Uani 1 1 d . . . . .
C11 C 0.9449(6) 0.5487(6) 0.5972(4) 0.059(3) Uani 1 1 d . . . . .
H11 H 0.984868 0.579357 0.615001 0.070 Uiso 1 1 calc R U . . .
C12 C 0.7276(6) 0.0535(6) 0.6326(4) 0.062(3) Uani 1 1 d . . . . .
H12A H 0.702806 0.064982 0.654926 0.092 Uiso 1 1 calc R U . . .
H12B H 0.777432 0.067529 0.641678 0.092 Uiso 1 1 calc R U . . .
H12C H 0.700138 0.000785 0.626647 0.092 Uiso 1 1 calc R U . . .
C13 C 0.8257(8) 0.0447(7) 0.5708(5) 0.079(4) Uani 1 1 d . . . . .
H13A H 0.843930 0.034688 0.544675 0.118 Uiso 1 1 calc R U . . .
H13B H 0.772334 0.012976 0.572283 0.118 Uiso 1 1 calc R U . . .
H13C H 0.848579 0.034999 0.594875 0.118 Uiso 1 1 calc R U . . .
C14 C 1.0874(8) 0.4462(9) 0.5417(6) 0.099(6) Uani 1 1 d . . . . .
H14A H 1.126649 0.456600 0.561917 0.149 Uiso 1 1 calc R U . . .
H14B H 1.082673 0.489965 0.538332 0.149 Uiso 1 1 calc R U . . .
H14C H 1.099396 0.432855 0.514580 0.149 Uiso 1 1 calc R U . . .
C15 C 1.0403(7) 0.4960(7) 0.6220(6) 0.087(5) Uani 1 1 d . . . . .
H15A H 1.015929 0.495521 0.648344 0.130 Uiso 1 1 calc R U . . .
H15B H 1.075111 0.546780 0.614053 0.130 Uiso 1 1 calc R U . . .
H15C H 1.066797 0.469045 0.625908 0.130 Uiso 1 1 calc R U . . .
C16 C 0.8957(8) 0.2917(11) 0.6606(5) 0.100(6) Uani 1 1 d . . . . .
H16 H 0.940193 0.307684 0.645606 0.120 Uiso 1 1 calc R U . . .
C17 C 0.8989(8) 0.2906(12) 0.7028(5) 0.117(7) Uani 1 1 d . . . . .
H17 H 0.945395 0.310560 0.716128 0.141 Uiso 1 1 calc R U . . .
C18 C 0.8381(5) 0.2622(7) 0.7266(4) 0.059(3) Uani 1 1 d . . . . .
C19 C 0.7716(8) 0.2289(8) 0.7047(4) 0.077(4) Uani 1 1 d . . . . .
H19 H 0.726297 0.201523 0.719075 0.092 Uiso 1 1 calc R U . . .
C20 C 0.7736(7) 0.2370(7) 0.6607(4) 0.068(3) Uani 1 1 d . . . . .
H20 H 0.728722 0.216686 0.645645 0.081 Uiso 1 1 calc R U . . .
P1 P 1.000000 1.000000 0.500000 0.0492(18) Uani 1 6 d S T P . .
F1 F 0.9312(3) 0.9822(3) 0.5285(3) 0.076(2) Uani 1 1 d . U . . .
S1 S 0.8664(5) 0.2960(6) 0.4533(3) 0.076(3) Uiso 0.5 1 d D . P A 1
S1A S 0.8659(6) 0.2800(7) 0.4489(4) 0.098(5) Uiso 0.5 1 d D . P A 2
O1 O 0.9107(8) 0.3584(7) 0.4757(4) 0.094(4) Uiso 0.7 1 d D . P A 1
O1A O 0.9397(10) 0.3230(17) 0.4650(11) 0.086(9) Uiso 0.3 1 d D . P A 2
O2 O 0.8882(12) 0.2888(11) 0.4133(5) 0.150(8) Uiso 0.7 1 d D . P A 1
O2A O 0.8943(18) 0.2376(17) 0.4286(10) 0.086(9) Uiso 0.3 1 d D . P A 2
F2 F 0.7522(12) 0.2475(10) 0.4135(6) 0.257(9) Uiso 1 1 d D . . . .
F3 F 0.8138(14) 0.3728(11) 0.4182(8) 0.349(12) Uiso 1 1 d D . . . .
F4 F 0.7515(11) 0.3069(10) 0.4743(5) 0.252(8) Uiso 1 1 d D . . . .
O3 O 0.8288(5) 0.2288(5) 0.4795(3) 0.076(2) Uiso 1 1 d D . . . .
C21 C 0.7960(10) 0.3067(13) 0.4395(8) 0.250(16) Uiso 1 1 d D . . . .
S2 S 0.666667 0.333333 0.60939(15) 0.0539(11) Uani 1 3 d S T P . .
F5 F 0.6407(4) 0.2653(4) 0.6819(2) 0.077(2) Uani 1 1 d . . . . .
O4 O 0.7226(4) 0.3146(5) 0.5991(3) 0.062(2) Uani 1 1 d . . . . .
C22 C 0.666667 0.333333 0.6653(7) 0.061(5) Uani 1 3 d S T P . .
S3 S 0.5940(5) 0.0188(5) 0.750000 0.129(3) Uiso 1 2 d DS . P . .
O6 O 0.6745(11) 0.0674(14) 0.750000 0.189(11) Uiso 1 2 d DS . P . .
O5 O 0.5749(13) -0.0252(12) 0.7108(6) 0.244(10) Uiso 1 1 d D . . . .
C23 C 0.550(2) 0.0707(19) 0.750000 0.40(4) Uiso 1 2 d DS . P . .
F6 F 0.5732(17) 0.1104(15) 0.7140(9) 0.475(18) Uiso 1 1 d D . . . .
F7 F 0.4767(16) 0.022(3) 0.750000 0.43(2) Uiso 1 2 d DS . P . .
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'
F F 0.0171 0.0103 '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'
Pb Pb -3.3944 10.1111 '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'
P P 0.1023 0.0942 '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
N8 Pb1 N4 84.0(3) . . ?
N8 Pb1 N3 72.4(3) . . ?
N4 Pb1 N3 60.8(3) . . ?
N8 Pb1 N5 77.4(3) . . ?
N4 Pb1 N5 61.1(3) . . ?
N3 Pb1 N5 116.0(3) . . ?
N8 Pb1 N1 92.1(3) . . ?
N4 Pb1 N1 116.4(3) . . ?
N3 Pb1 N1 57.8(3) . . ?
N5 Pb1 N1 169.3(3) . . ?
C1 N1 C2 116.7(9) . . ?
C1 N1 Pb1 121.6(7) . . ?
C2 N1 Pb1 117.4(7) . . ?
C2 N2 N3 116.4(9) . . ?
C2 N2 C12 119.4(9) . . ?
N3 N2 C12 118.5(8) . . ?
C3 N3 N2 116.0(9) . . ?
C3 N3 Pb1 122.6(7) . . ?
N2 N3 Pb1 121.2(6) . . ?
C4 N4 C8 118.1(10) . . ?
C4 N4 Pb1 122.3(7) . . ?
C8 N4 Pb1 118.8(7) . . ?
C9 N5 N6 114.2(9) . . ?
C9 N5 Pb1 115.1(8) . . ?
N6 N5 Pb1 124.8(6) . . ?
C10 N6 N5 115.9(9) . . ?
C10 N6 C15 120.6(10) . . ?
N5 N6 C15 117.9(9) . . ?
C1 N7 C10 115.4(9) 2_655 . ?
C16 N8 C20 115.6(12) . . ?
C16 N8 Pb1 127.4(9) . . ?
C20 N8 Pb1 116.5(8) . . ?
N7 C1 N1 127.3(11) 3_665 . ?
N1 C2 N2 117.9(10) . . ?
N1 C2 C11 122.3(10) . 3_665 ?
N2 C2 C11 119.8(10) . 3_665 ?
N3 C3 C4 114.9(10) . . ?
N3 C3 C13 125.3(11) . . ?
C4 C3 C13 119.6(9) . . ?
N4 C4 C5 121.9(11) . . ?
N4 C4 C3 116.7(9) . . ?
C5 C4 C3 121.3(11) . . ?
C6 C5 C4 118.5(12) . . ?
C5 C6 C7 120.4(12) . . ?
C8 C7 C6 117.8(12) . . ?
N4 C8 C7 123.2(12) . . ?
N4 C8 C9 115.7(10) . . ?
C7 C8 C9 120.8(11) . . ?
N5 C9 C14 126.5(12) . . ?
N5 C9 C8 115.7(10) . . ?
C14 C9 C8 117.8(10) . . ?
N6 C10 N7 117.5(10) . . ?
N6 C10 C11 120.5(11) . . ?
N7 C10 C11 121.9(10) . . ?
C2 C11 C10 116.3(11) 2_655 . ?
N8 C16 C17 125.4(13) . . ?
C18 C17 C16 121.7(14) . . ?
C17 C18 C19 115.7(13) . . ?
C17 C18 C18 124.3(9) . 10_557 ?
C19 C18 C18 119.9(8) . 10_557 ?
C18 C19 C20 118.3(13) . . ?
N8 C20 C19 121.9(12) . . ?
F1 P1 F1 89.5(5) . 9_656 ?
F1 P1 F1 90.5(5) . 3_675 ?
F1 P1 F1 180.0(4) 9_656 3_675 ?
F1 P1 F1 180.0 . 7_776 ?
F1 P1 F1 90.5(5) 9_656 7_776 ?
F1 P1 F1 89.5(5) 3_675 7_776 ?
F1 P1 F1 89.5(5) . 8_566 ?
F1 P1 F1 90.5(5) 9_656 8_566 ?
F1 P1 F1 89.5(5) 3_675 8_566 ?
F1 P1 F1 90.5(5) 7_776 8_566 ?
F1 P1 F1 90.5(5) . 2_765 ?
F1 P1 F1 89.5(5) 9_656 2_765 ?
F1 P1 F1 90.5(5) 3_675 2_765 ?
F1 P1 F1 89.5(5) 7_776 2_765 ?
F1 P1 F1 180.0(5) 8_566 2_765 ?
O1 S1 O2 118.6(12) . . ?
O1 S1 O3 113.8(9) . . ?
O2 S1 O3 117.3(11) . . ?
O1 S1 C21 103.5(13) . . ?
O2 S1 C21 97.9(14) . . ?
O3 S1 C21 101.0(11) . . ?
O3 S1A O1A 104.5(16) . . ?
O3 S1A O2A 94.6(17) . . ?
O1A S1A O2A 84(2) . . ?
O3 S1A C21 97.3(11) . . ?
O1A S1A C21 129.7(18) . . ?
O2A S1A C21 138.8(18) . . ?
F2 C21 F3 109.0(15) . . ?
F2 C21 F4 108.5(15) . . ?
F3 C21 F4 102.5(13) . . ?
F2 C21 S1 105.8(15) . . ?
F3 C21 S1 116(2) . . ?
F4 C21 S1 114.6(17) . . ?
F2 C21 S1A 95.5(15) . . ?
F3 C21 S1A 121.1(19) . . ?
F4 C21 S1A 119.4(16) . . ?
O4 S2 O4 115.0(3) 3_665 2_655 ?
O4 S2 O4 115.0(3) 3_665 . ?
O4 S2 O4 115.0(3) 2_655 . ?
O4 S2 C22 103.1(4) 3_665 . ?
O4 S2 C22 103.1(4) 2_655 . ?
O4 S2 C22 103.1(4) . . ?
F5 C22 F5 105.8(11) 3_665 . ?
F5 C22 F5 105.8(11) 3_665 2_655 ?
F5 C22 F5 105.8(11) . 2_655 ?
F5 C22 S2 112.9(10) 3_665 . ?
F5 C22 S2 112.9(10) . . ?
F5 C22 S2 112.9(10) 2_655 . ?
O6 S3 O5 106.8(12) . . ?
O6 S3 O5 106.8(12) . 10_557 ?
O5 S3 O5 114(2) . 10_557 ?
O6 S3 C23 110.5(18) . . ?
O5 S3 C23 109.1(12) . . ?
O5 S3 C23 109.1(12) 10_557 . ?
F6 C23 F6 115(4) . 10_557 ?
F6 C23 F7 113(2) . . ?
F6 C23 F7 113(2) 10_557 . ?
F6 C23 S3 104.0(15) . . ?
F6 C23 S3 104.0(15) 10_557 . ?
F7 C23 S3 106.1(18) . . ?
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 N8 2.493(9) . ?
Pb1 N4 2.574(9) . ?
Pb1 N3 2.644(9) . ?
Pb1 N5 2.678(9) . ?
Pb1 N1 2.757(9) . ?
N1 C1 1.331(13) . ?
N1 C2 1.342(14) . ?
N2 C2 1.371(13) . ?
N2 N3 1.374(12) . ?
N2 C12 1.487(15) . ?
N3 C3 1.297(13) . ?
N4 C4 1.342(14) . ?
N4 C8 1.356(14) . ?
N5 C9 1.276(13) . ?
N5 N6 1.415(12) . ?
N6 C10 1.369(13) . ?
N6 C15 1.448(17) . ?
N7 C1 1.316(13) 2_655 ?
N7 C10 1.373(14) . ?
N8 C16 1.270(16) . ?
N8 C20 1.363(15) . ?
C2 C11 1.379(15) 3_665 ?
C3 C4 1.492(16) . ?
C3 C13 1.504(16) . ?
C4 C5 1.392(16) . ?
C5 C6 1.376(19) . ?
C6 C7 1.381(19) . ?
C7 C8 1.371(16) . ?
C8 C9 1.514(17) . ?
C9 C14 1.507(17) . ?
C10 C11 1.400(15) . ?
C16 C17 1.35(2) . ?
C17 C18 1.342(16) . ?
C18 C19 1.397(17) . ?
C18 C18 1.49(2) 10_557 ?
C19 C20 1.407(18) . ?
P1 F1 1.585(6) . ?
P1 F1 1.585(6) 9_656 ?
P1 F1 1.585(6) 3_675 ?
P1 F1 1.585(6) 7_776 ?
P1 F1 1.585(6) 8_566 ?
P1 F1 1.585(6) 2_765 ?
S1 O1 1.369(12) . ?
S1 O2 1.389(14) . ?
S1 O3 1.484(12) . ?
S1 C21 1.663(9) . ?
S1A O3 1.370(16) . ?
S1A O1A 1.445(10) . ?
S1A O2A 1.451(10) . ?
S1A C21 1.841(9) . ?
F2 C21 1.391(17) . ?
F3 C21 1.417(17) . ?
F4 C21 1.452(16) . ?
S2 O4 1.452(8) 3_665 ?
S2 O4 1.452(8) 2_655 ?
S2 O4 1.452(8) . ?
S2 C22 1.78(2) . ?
F5 C22 1.359(11) . ?
S3 O6 1.477(17) . ?
S3 O5 1.484(16) . ?
S3 O5 1.484(16) 10_557 ?
S3 C23 1.75(2) . ?
C23 F6 1.357(18) . ?
C23 F6 1.357(18) 10_557 ?
C23 F7 1.36(2) . ?
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
C2 N2 N3 C3 -150.5(11) . . . . ?
C12 N2 N3 C3 56.2(14) . . . . ?
C2 N2 N3 Pb1 24.3(12) . . . . ?
C12 N2 N3 Pb1 -129.1(8) . . . . ?
C9 N5 N6 C10 135.9(12) . . . . ?
Pb1 N5 N6 C10 -15.4(14) . . . . ?
C9 N5 N6 C15 -70.4(15) . . . . ?
Pb1 N5 N6 C15 138.3(10) . . . . ?
C2 N1 C1 N7 -5.2(16) . . . 3_665 ?
Pb1 N1 C1 N7 -161.1(8) . . . 3_665 ?
C1 N1 C2 N2 178.2(10) . . . . ?
Pb1 N1 C2 N2 -24.8(12) . . . . ?
C1 N1 C2 C11 1.5(16) . . . 3_665 ?
Pb1 N1 C2 C11 158.4(9) . . . 3_665 ?
N3 N2 C2 N1 1.7(15) . . . . ?
C12 N2 C2 N1 154.8(10) . . . . ?
N3 N2 C2 C11 178.5(10) . . . 3_665 ?
C12 N2 C2 C11 -28.4(16) . . . 3_665 ?
N2 N3 C3 C4 -173.7(10) . . . . ?
Pb1 N3 C3 C4 11.6(14) . . . . ?
N2 N3 C3 C13 10.1(18) . . . . ?
Pb1 N3 C3 C13 -164.5(11) . . . . ?
C8 N4 C4 C5 -2.2(18) . . . . ?
Pb1 N4 C4 C5 166.9(10) . . . . ?
C8 N4 C4 C3 176.4(11) . . . . ?
Pb1 N4 C4 C3 -14.5(14) . . . . ?
N3 C3 C4 N4 1.6(17) . . . . ?
C13 C3 C4 N4 178.0(12) . . . . ?
N3 C3 C4 C5 -179.7(12) . . . . ?
C13 C3 C4 C5 -3(2) . . . . ?
N4 C4 C5 C6 1(2) . . . . ?
C3 C4 C5 C6 -177.3(15) . . . . ?
C4 C5 C6 C7 0(3) . . . . ?
C5 C6 C7 C8 0(3) . . . . ?
C4 N4 C8 C7 2.3(19) . . . . ?
Pb1 N4 C8 C7 -167.2(11) . . . . ?
C4 N4 C8 C9 -172.0(11) . . . . ?
Pb1 N4 C8 C9 18.5(14) . . . . ?
C6 C7 C8 N4 -1(2) . . . . ?
C6 C7 C8 C9 172.8(15) . . . . ?
N6 N5 C9 C14 -8(2) . . . . ?
Pb1 N5 C9 C14 146.0(13) . . . . ?
N6 N5 C9 C8 169.3(10) . . . . ?
Pb1 N5 C9 C8 -36.6(14) . . . . ?
N4 C8 C9 N5 13.2(17) . . . . ?
C7 C8 C9 N5 -161.2(14) . . . . ?
N4 C8 C9 C14 -169.1(13) . . . . ?
C7 C8 C9 C14 16(2) . . . . ?
N5 N6 C10 N7 -11.1(15) . . . . ?
C15 N6 C10 N7 -164.0(11) . . . . ?
N5 N6 C10 C11 173.0(10) . . . . ?
C15 N6 C10 C11 20.1(17) . . . . ?
C1 N7 C10 N6 -174.9(10) 2_655 . . . ?
C1 N7 C10 C11 0.9(15) 2_655 . . . ?
N6 C10 C11 C2 171.8(11) . . . 2_655 ?
N7 C10 C11 C2 -3.9(17) . . . 2_655 ?
C20 N8 C16 C17 -13(3) . . . . ?
Pb1 N8 C16 C17 175.4(17) . . . . ?
N8 C16 C17 C18 7(4) . . . . ?
C16 C17 C18 C19 5(3) . . . . ?
C16 C17 C18 C18 -177.3(15) . . . 10_557 ?
C17 C18 C19 C20 -9(2) . . . . ?
C18 C18 C19 C20 173.1(10) 10_557 . . . ?
C16 N8 C20 C19 8(2) . . . . ?
Pb1 N8 C20 C19 -179.6(11) . . . . ?
C18 C19 C20 N8 3(2) . . . . ?
O1 S1 C21 F2 175.0(15) . . . . ?
O2 S1 C21 F2 52.9(18) . . . . ?
O3 S1 C21 F2 -67.0(16) . . . . ?
O1 S1 C21 F3 53.9(19) . . . . ?
O2 S1 C21 F3 -68.2(19) . . . . ?
O3 S1 C21 F3 171.9(16) . . . . ?
O1 S1 C21 F4 -65.5(19) . . . . ?
O2 S1 C21 F4 172.5(17) . . . . ?
O3 S1 C21 F4 52.5(18) . . . . ?
O3 S1A C21 F2 -81.0(15) . . . . ?
O1A S1A C21 F2 163(2) . . . . ?
O2A S1A C21 F2 25(3) . . . . ?
O3 S1A C21 F3 162.9(17) . . . . ?
O1A S1A C21 F3 47(3) . . . . ?
O2A S1A C21 F3 -91(3) . . . . ?
O3 S1A C21 F4 34(2) . . . . ?
O1A S1A C21 F4 -82(3) . . . . ?
O2A S1A C21 F4 140(3) . . . . ?
O4 S2 C22 F5 -68.3(5) 3_665 . . 3_665 ?
O4 S2 C22 F5 51.7(5) 2_655 . . 3_665 ?
O4 S2 C22 F5 171.7(5) . . . 3_665 ?
O4 S2 C22 F5 51.7(5) 3_665 . . . ?
O4 S2 C22 F5 171.7(5) 2_655 . . . ?
O4 S2 C22 F5 -68.3(5) . . . . ?
O4 S2 C22 F5 171.7(5) 3_665 . . 2_655 ?
O4 S2 C22 F5 -68.3(5) 2_655 . . 2_655 ?
O4 S2 C22 F5 51.7(5) . . . 2_655 ?
O6 S3 C23 F6 61(2) . . . . ?
O5 S3 C23 F6 -57(3) . . . . ?
O5 S3 C23 F6 178(2) 10_557 . . . ?
O6 S3 C23 F6 -61(2) . . . 10_557 ?
O5 S3 C23 F6 -178(2) . . . 10_557 ?
O5 S3 C23 F6 57(3) 10_557 . . 10_557 ?
O6 S3 C23 F7 180.000(2) . . . . ?
O5 S3 C23 F7 62.8(12) . . . . ?
O5 S3 C23 F7 -62.8(12) 10_557 . . . ?
