#------------------------------------------------------------------------------
#$Date: 2021-12-07 04:53:47 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271159 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/36/7243690.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_7243690
loop_
_publ_author_name
'Yuan, Guo-Jun'
'Zhou, Hong'
'Li, Li'
'Chen, Hong'
'Ren, Xiao-Ming'
_publ_section_title
;
 Supramolecular [Na(15-crown-5)]+ cations anchored to face-sharing
 octahedral lead bromide chains featuring a rotor-like one-dimensional
 perovskite with a reversible isostructural phase transition near room
 temperature
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              7787
_journal_page_last               7793
_journal_paper_doi               10.1039/D1CE01273H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C10 H20 Br3 Na O5 Pb'
_chemical_formula_sum            'C10 H20 Br3 Na O5 Pb'
_chemical_formula_weight         690.17
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-22 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8377(3)
_cell_length_b                   13.8396(6)
_cell_length_c                   16.4718(8)
_cell_measurement_reflns_used    8431
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.47
_cell_volume                     1786.71(13)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17249
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.335
_diffrn_reflns_theta_min         2.473
_diffrn_source.source            'Ius 2.0'
_diffrn_source.type              microfocus
_exptl_absorpt_coefficient_mu    16.188
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.566
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.355
_refine_diff_density_min         -1.602
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       0.00095(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0258
_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)+(0.0227P)²+0.4136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0521
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1924
_reflns_number_total             2297
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01273h2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7243683--7243691.cif.'
_cod_database_code               7243690
_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   0.269
_shelx_estimated_absorpt_t_max   0.294
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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_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 0.67572(2) 0.750000 0.74951(2) 0.01465(8) Uani 1 2 d S T P . .
Br1 Br 0.43500(4) 0.60366(2) 0.81469(2) 0.02132(10) Uani 1 1 d . . . . .
Br2 Br 0.42177(6) 0.750000 0.60562(3) 0.02226(13) Uani 1 2 d S T P . .
Na1 Na 0.5582(2) 0.750000 0.44033(12) 0.0183(4) Uani 1 2 d S T P . .
O1 O 0.4715(6) 0.6290(3) 0.3455(3) 0.0227(11) Uani 0.5 1 d . . P . .
O2 O 0.3332(6) 0.8090(4) 0.3533(4) 0.0204(12) Uani 0.5 1 d . . P . .
O3 O 0.5650(6) 0.9242(3) 0.4336(3) 0.0173(10) Uani 0.5 1 d . . P . .
O4 O 0.8524(6) 0.8049(4) 0.4262(3) 0.0193(10) Uani 0.5 1 d . . P . .
O5 O 0.7426(7) 0.6182(3) 0.4470(3) 0.0214(11) Uani 0.5 1 d . . P . .
C1 C 0.2954(11) 0.6441(7) 0.3305(5) 0.0227(18) Uani 0.5 1 d . . P . .
H1A H 0.265819 0.600323 0.288060 0.027 Uiso 0.5 1 d R U P . .
H1B H 0.222749 0.631598 0.375575 0.027 Uiso 0.5 1 d R U P . .
C2 C 0.2771(7) 0.750000 0.2935(4) 0.0287(12) Uani 1 2 d S T P . .
H2A H 0.340633 0.761170 0.245190 0.034 Uiso 0.5 1 d R U P . .
H2B H 0.159834 0.762560 0.282630 0.034 Uiso 0.5 1 d R U P . .
C3 C 0.3670(11) 0.9030(5) 0.3221(5) 0.0206(16) Uani 0.5 1 d . . P . .
H3A H 0.266418 0.929587 0.298539 0.025 Uiso 0.5 1 d R U P . .
H3B H 0.452918 0.899770 0.281409 0.025 Uiso 0.5 1 d R U P . .
C4 C 0.4218(10) 0.9661(7) 0.3900(6) 0.022(2) Uani 0.5 1 d . . P . .
H4A H 0.452246 1.028773 0.370320 0.026 Uiso 0.5 1 d R U P . .
H4B H 0.332036 0.973652 0.428390 0.026 Uiso 0.5 1 d R U P . .
C5 C 0.7316(14) 0.9591(7) 0.4083(7) 0.013(2) Uani 0.5 1 d . . P . .
H5A H 0.738974 1.026268 0.421604 0.016 Uiso 0.5 1 d R U P . .
H5B H 0.743674 0.952289 0.351153 0.016 Uiso 0.5 1 d R U P . .
C6 C 0.8617(12) 0.9028(6) 0.4530(6) 0.023(2) Uani 0.5 1 d . . P . .
H6A H 0.971047 0.926777 0.437802 0.027 Uiso 0.5 1 d R U P . .
H6B H 0.849419 0.909647 0.510133 0.027 Uiso 0.5 1 d R U P . .
C7 C 0.9432(6) 0.750000 0.4790(4) 0.0339(14) Uani 1 2 d S T P . .
H7A H 0.906145 0.759500 0.533392 0.041 Uiso 0.5 1 d R U P . .
H7B H 1.060717 0.766940 0.475192 0.041 Uiso 0.5 1 d R U P . .
C8 C 0.9188(12) 0.6402(8) 0.4458(6) 0.029(2) Uani 0.5 1 d . . P . .
H8A H 0.974955 0.597759 0.482772 0.035 Uiso 0.5 1 d R U P . .
H8B H 0.968814 0.631499 0.393702 0.035 Uiso 0.5 1 d R U P . .
C9 C 0.6897(15) 0.5357(10) 0.3976(9) 0.022(4) Uiso 0.5 1 d . . P . .
H9A H 0.719391 0.476846 0.424391 0.026 Uiso 0.5 1 d R U P . .
H9B H 0.751861 0.538765 0.348010 0.026 Uiso 0.5 1 d R U P . .
C10 C 0.5073(12) 0.5405(7) 0.3870(7) 0.024(2) Uani 0.5 1 d . . P . .
H10A H 0.487259 0.491007 0.347805 0.029 Uiso 0.5 1 d R U P . .
H10B H 0.439509 0.527137 0.433539 0.029 Uiso 0.5 1 d R U 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'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
Br1 Pb1 Br1 86.029(14) 7_575 . ?
Br1 Pb1 Br1 177.788(11) 7_575 6_657 ?
Br1 Pb1 Br1 95.484(11) . 6_657 ?
Br1 Pb1 Br1 95.484(11) 7_575 4_566 ?
Br1 Pb1 Br1 177.787(10) . 4_566 ?
Br1 Pb1 Br1 82.959(14) 6_657 4_566 ?
Br1 Pb1 Br2 96.788(11) 7_575 6_657 ?
Br1 Pb1 Br2 96.787(11) . 6_657 ?
Br1 Pb1 Br2 81.444(10) 6_657 6_657 ?
Br1 Pb1 Br2 81.444(10) 4_566 6_657 ?
Br1 Pb1 Br2 82.430(10) 7_575 . ?
Br1 Pb1 Br2 82.430(10) . . ?
Br1 Pb1 Br2 99.355(11) 6_657 . ?
Br1 Pb1 Br2 99.356(11) 4_566 . ?
Br2 Pb1 Br2 178.922(14) 6_657 . ?
Pb1 Br1 Pb1 81.107(9) . 6_557 ?
Na1 Br2 Pb1 162.49(4) . 6_557 ?
Na1 Br2 Pb1 118.54(4) . . ?
Pb1 Br2 Pb1 78.967(12) 6_557 . ?
O5 Na1 O5 103.1(2) . 7_575 ?
O5 Na1 O1 139.11(18) . 7_575 ?
O5 Na1 O1 70.01(17) 7_575 7_575 ?
O5 Na1 O1 70.01(17) . . ?
O5 Na1 O1 139.11(18) 7_575 . ?
O1 Na1 O1 89.0(2) 7_575 . ?
O5 Na1 O3 140.38(18) . . ?
O5 Na1 O3 37.49(16) 7_575 . ?
O1 Na1 O3 43.61(16) 7_575 . ?
O1 Na1 O3 132.56(18) . . ?
O5 Na1 O3 37.49(16) . 7_575 ?
O5 Na1 O3 140.38(18) 7_575 7_575 ?
O1 Na1 O3 132.56(18) 7_575 7_575 ?
O1 Na1 O3 43.61(16) . 7_575 ?
O3 Na1 O3 174.1(2) . 7_575 ?
O5 Na1 O2 102.49(17) . 7_575 ?
O5 Na1 O2 138.19(19) 7_575 7_575 ?
O1 Na1 O2 68.96(18) 7_575 7_575 ?
O1 Na1 O2 33.61(16) . 7_575 ?
O3 Na1 O2 109.04(18) . 7_575 ?
O3 Na1 O2 69.60(17) 7_575 7_575 ?
O5 Na1 O2 138.19(19) . . ?
O5 Na1 O2 102.49(17) 7_575 . ?
O1 Na1 O2 33.61(16) 7_575 . ?
O1 Na1 O2 68.96(18) . . ?
O3 Na1 O2 69.60(17) . . ?
O3 Na1 O2 109.04(18) 7_575 . ?
O2 Na1 O2 39.5(3) 7_575 . ?
O5 Na1 O4 70.23(18) . . ?
O5 Na1 O4 34.31(16) 7_575 . ?
O1 Na1 O4 89.32(17) 7_575 . ?
O1 Na1 O4 115.15(18) . . ?
O3 Na1 O4 70.34(16) . . ?
O3 Na1 O4 106.61(16) 7_575 . ?
O2 Na1 O4 137.66(19) 7_575 . ?
O2 Na1 O4 121.91(17) . . ?
O5 Na1 O4 34.31(16) . 7_575 ?
O5 Na1 O4 70.23(18) 7_575 7_575 ?
O1 Na1 O4 115.15(18) 7_575 7_575 ?
O1 Na1 O4 89.32(17) . 7_575 ?
O3 Na1 O4 106.60(16) . 7_575 ?
O3 Na1 O4 70.34(16) 7_575 7_575 ?
O2 Na1 O4 121.91(17) 7_575 7_575 ?
O2 Na1 O4 137.66(19) . 7_575 ?
O4 Na1 O4 36.3(2) . 7_575 ?
O5 Na1 Br2 100.55(13) . . ?
O5 Na1 Br2 100.55(13) 7_575 . ?
O1 Na1 Br2 120.31(13) 7_575 . ?
O1 Na1 Br2 120.31(13) . . ?
O3 Na1 Br2 92.92(12) . . ?
O3 Na1 Br2 92.92(12) 7_575 . ?
O2 Na1 Br2 106.60(14) 7_575 . ?
O2 Na1 Br2 106.61(14) . . ?
O4 Na1 Br2 115.73(14) . . ?
O4 Na1 Br2 115.73(14) 7_575 . ?
O5 Na1 C10 49.6(2) . . ?
O5 Na1 C10 146.8(2) 7_575 . ?
O1 Na1 C10 116.1(2) 7_575 . ?
O1 Na1 C10 27.1(2) . . ?
O3 Na1 C10 159.6(3) . . ?
O3 Na1 C10 16.7(2) 7_575 . ?
O2 Na1 C10 54.1(2) 7_575 . ?
O2 Na1 C10 93.1(2) . . ?
O4 Na1 C10 113.0(2) . . ?
O4 Na1 C10 78.5(2) 7_575 . ?
Br2 Na1 C10 102.7(2) . . ?
C3 O1 O2 70.9(5) 7_575 7_575 ?
C3 O1 C1 37.5(5) 7_575 . ?
O2 O1 C1 33.4(3) 7_575 . ?
C3 O1 C10 88.0(7) 7_575 . ?
O2 O1 C10 129.7(6) 7_575 . ?
C1 O1 C10 113.6(6) . . ?
C3 O1 C4 66.7(6) 7_575 7_575 ?
O2 O1 C4 106.5(5) 7_575 7_575 ?
C1 O1 C4 87.9(6) . 7_575 ?
C10 O1 C4 25.8(4) . 7_575 ?
C3 O1 O3 117.6(6) 7_575 7_575 ?
O2 O1 O3 120.1(4) 7_575 7_575 ?
C1 O1 O3 127.1(5) . 7_575 ?
C10 O1 O3 34.7(5) . 7_575 ?
C4 O1 O3 51.0(4) 7_575 7_575 ?
C3 O1 Na1 142.1(6) 7_575 . ?
O2 O1 Na1 74.2(3) 7_575 . ?
C1 O1 Na1 106.7(5) . . ?
C10 O1 Na1 103.4(5) . . ?
C4 O1 Na1 110.9(5) 7_575 . ?
O3 O1 Na1 69.0(2) 7_575 . ?
C1 O2 C2 91.6(9) 7_575 . ?
C1 O2 O1 75.3(8) 7_575 7_575 ?
C2 O2 O1 124.0(5) . 7_575 ?
C1 O2 C3 33.3(8) 7_575 . ?
C2 O2 C3 110.4(6) . . ?
O1 O2 C3 42.0(4) 7_575 . ?
C1 O2 O2 143.6(8) 7_575 7_575 ?
C2 O2 O2 52.9(3) . 7_575 ?
O1 O2 O2 128.2(3) 7_575 7_575 ?
C3 O2 O2 156.1(4) . 7_575 ?
C1 O2 Na1 144.7(9) 7_575 . ?
C2 O2 Na1 117.8(4) . . ?
O1 O2 Na1 72.2(3) 7_575 . ?
C3 O2 Na1 112.8(4) . . ?
O2 O2 Na1 70.25(13) 7_575 . ?
C10 O3 C9 77.3(8) 7_575 7_575 ?
C10 O3 C4 24.7(7) 7_575 . ?
C9 O3 C4 100.9(7) 7_575 . ?
C10 O3 C5 91.3(8) 7_575 . ?
C9 O3 C5 14.1(8) 7_575 . ?
C4 O3 C5 114.8(7) . . ?
C10 O3 O5 134.4(7) 7_575 7_575 ?
C9 O3 O5 62.2(6) 7_575 7_575 ?
C4 O3 O5 158.3(5) . 7_575 ?
C5 O3 O5 49.4(4) . 7_575 ?
C10 O3 O1 53.2(6) 7_575 7_575 ?
C9 O3 O1 96.7(7) 7_575 7_575 ?
C4 O3 O1 56.4(5) . 7_575 ?
C5 O3 O1 105.9(5) . 7_575 ?
O5 O3 O1 109.5(4) 7_575 7_575 ?
C10 O3 Na1 120.3(6) 7_575 . ?
C9 O3 Na1 118.3(7) 7_575 . ?
C4 O3 Na1 113.9(5) . . ?
C5 O3 Na1 111.4(5) . . ?
O5 O3 Na1 68.3(2) 7_575 . ?
O1 O3 Na1 67.4(2) 7_575 . ?
C10 O3 H10B 50.3(4) 7_575 7_575 ?
C9 O3 H10B 112.8(9) 7_575 7_575 ?
C4 O3 H10B 30.3(8) . 7_575 ?
C5 O3 H10B 123.6(7) . 7_575 ?
O5 O3 H10B 165.8(6) 7_575 7_575 ?
O1 O3 H10B 83.9(6) 7_575 7_575 ?
Na1 O3 H10B 123.1(6) . 7_575 ?
C8 O4 C7 86.8(8) 7_575 . ?
C8 O4 O5 70.0(6) 7_575 7_575 ?
C7 O4 O5 126.0(5) . 7_575 ?
C8 O4 C6 29.7(6) 7_575 . ?
C7 O4 C6 107.9(5) . . ?
O5 O4 C6 40.5(4) 7_575 . ?
C8 O4 O4 141.1(7) 7_575 7_575 ?
C7 O4 O4 55.9(3) . 7_575 ?
O5 O4 O4 139.0(3) 7_575 7_575 ?
C6 O4 O4 161.8(4) . 7_575 ?
C8 O4 Na1 135.7(7) 7_575 . ?
C7 O4 Na1 105.1(3) . . ?
O5 O4 Na1 68.6(3) 7_575 . ?
C6 O4 Na1 108.3(5) . . ?
O4 O4 Na1 71.85(11) 7_575 . ?
C6 O5 C5 82.1(8) 7_575 7_575 ?
C6 O5 O4 70.6(6) 7_575 7_575 ?
C5 O5 O4 124.4(7) 7_575 7_575 ?
C6 O5 C8 30.4(6) 7_575 . ?
C5 O5 C8 104.2(8) 7_575 . ?
O4 O5 C8 40.4(4) 7_575 . ?
C6 O5 C9 95.4(8) 7_575 . ?
C5 O5 C9 13.3(9) 7_575 . ?
O4 O5 C9 128.8(7) 7_575 . ?
C8 O5 C9 115.9(8) . . ?
C6 O5 O3 140.0(7) 7_575 7_575 ?
C5 O5 O3 62.2(6) 7_575 7_575 ?
O4 O5 O3 144.2(5) 7_575 7_575 ?
C8 O5 O3 166.2(6) . 7_575 ?
C9 O5 O3 50.3(6) . 7_575 ?
C6 O5 Na1 145.7(7) 7_575 . ?
C5 O5 Na1 127.2(6) 7_575 . ?
O4 O5 Na1 77.1(3) 7_575 . ?
C8 O5 Na1 115.9(5) . . ?
C9 O5 Na1 114.2(6) . . ?
O3 O5 Na1 74.3(3) 7_575 . ?
O2 C1 C3 116.1(13) 7_575 7_575 ?
O2 C1 O1 71.3(8) 7_575 . ?
C3 C1 O1 44.8(7) 7_575 . ?
O2 C1 C2 58.0(7) 7_575 . ?
C3 C1 C2 133.3(10) 7_575 . ?
O1 C1 C2 106.9(6) . . ?
O2 C1 Na1 26.6(7) 7_575 . ?
C3 C1 Na1 91.0(9) 7_575 . ?
O1 C1 Na1 47.4(4) . . ?
C2 C1 Na1 81.3(4) . . ?
O2 C1 H1A 160.4 7_575 . ?
C3 C1 H1A 64.2 7_575 . ?
O1 C1 H1A 105.7 . . ?
C2 C1 H1A 106.4 . . ?
Na1 C1 H1A 152.5 . . ?
O2 C1 H1B 90.2 7_575 . ?
C3 C1 H1B 111.9 7_575 . ?
O1 C1 H1B 114.8 . . ?
C2 C1 H1B 114.3 . . ?
Na1 C1 H1B 91.6 . . ?
H1A C1 H1B 108.1 . . ?
O2 C2 O2 74.2(6) . 7_575 ?
O2 C2 C1 104.3(6) . . ?
O2 C2 C1 30.4(3) 7_575 . ?
O2 C2 C1 30.4(3) . 7_575 ?
O2 C2 C1 104.3(6) 7_575 7_575 ?
C1 C2 C1 133.7(8) . 7_575 ?
O2 C2 H2A 109.9 . . ?
O2 C2 H2A 122.5 7_575 . ?
C1 C2 H2A 115.0 . . ?
C1 C2 H2A 97.1 7_575 . ?
O2 C2 H2B 109.9 . . ?
O2 C2 H2B 124.1 7_575 . ?
C1 C2 H2B 109.1 . . ?
C1 C2 H2B 89.5 7_575 . ?
H2A C2 H2B 108.6 . . ?
O2 C2 H2A 122.5(3) . 7_575 ?
O2 C2 H2A 109.9(3) 7_575 7_575 ?
C1 C2 H2A 97.1(4) . 7_575 ?
C1 C2 H2A 115.0(4) 7_575 7_575 ?
H2A C2 H2A 18.7 . 7_575 ?
H2B C2 H2A 112.2 . 7_575 ?
O2 C2 H2B 124.1(3) . 7_575 ?
O2 C2 H2B 109.9(3) 7_575 7_575 ?
C1 C2 H2B 89.5(4) . 7_575 ?
C1 C2 H2B 109.1(4) 7_575 7_575 ?
H2A C2 H2B 112.2 . 7_575 ?
H2B C2 H2B 21.0 . 7_575 ?
H2A C2 H2B 108.6 7_575 7_575 ?
C1 C3 O1 97.7(10) 7_575 7_575 ?
C1 C3 O2 30.6(7) 7_575 . ?
O1 C3 O2 67.2(5) 7_575 . ?
C1 C3 C4 120.5(10) 7_575 . ?
O1 C3 C4 74.6(7) 7_575 . ?
O2 C3 C4 108.7(7) . . ?
C1 C3 C10 130.8(10) 7_575 7_575 ?
O1 C3 C10 56.1(6) 7_575 7_575 ?
O2 C3 C10 108.1(6) . 7_575 ?
C4 C3 C10 22.9(4) . 7_575 ?
C1 C3 H3A 79.7 7_575 . ?
O1 C3 H3A 176.5 7_575 . ?
O2 C3 H3A 110.3 . . ?
C4 C3 H3A 108.7 . . ?
C10 C3 H3A 127.3 7_575 . ?
C1 C3 H3B 122.2 7_575 . ?
O1 C3 H3B 70.9 7_575 . ?
O2 C3 H3B 110.0 . . ?
C4 C3 H3B 110.7 . . ?
C10 C3 H3B 90.4 7_575 . ?
H3A C3 H3B 108.4 . . ?
C1 C3 H1A 62.0(7) 7_575 7_575 ?
O1 C3 H1A 149.6(10) 7_575 7_575 ?
O2 C3 H1A 90.7(6) . 7_575 ?
C4 C3 H1A 134.4(10) . 7_575 ?
C10 C3 H1A 154.3(9) 7_575 7_575 ?
H3A C3 H1A 26.9 . 7_575 ?
H3B C3 H1A 99.7 . 7_575 ?
C10 C4 O3 38.7(14) 7_575 . ?
C10 C4 C3 98.7(16) 7_575 . ?
O3 C4 C3 111.2(7) . . ?
C10 C4 O1 66.6(14) 7_575 7_575 ?
O3 C4 O1 72.6(5) . 7_575 ?
C3 C4 O1 38.6(4) . 7_575 ?
C10 C4 H4A 81.4 7_575 . ?
O3 C4 H4A 109.7 . . ?
C3 C4 H4A 110.5 . . ?
O1 C4 H4A 123.0 7_575 . ?
C10 C4 H4B 142.7 7_575 . ?
O3 C4 H4B 106.7 . . ?
C3 C4 H4B 110.6 . . ?
O1 C4 H4B 126.2 7_575 . ?
H4A C4 H4B 108.1 . . ?
C10 C4 H10B 84.5(16) 7_575 7_575 ?
O3 C4 H10B 54.9(8) . 7_575 ?
C3 C4 H10B 149.8(18) . 7_575 ?
O1 C4 H10B 121.3(14) 7_575 7_575 ?
H4A C4 H10B 99.7 . 7_575 ?
H4B C4 H10B 58.6 . 7_575 ?
C9 C5 O5 117(4) 7_575 7_575 ?
C9 C5 O3 55(4) 7_575 . ?
O5 C5 O3 68.3(6) 7_575 . ?
C9 C5 C6 158(4) 7_575 . ?
O5 C5 C6 41.2(5) 7_575 . ?
O3 C5 C6 107.6(8) . . ?
C9 C5 C10 20(4) 7_575 7_575 ?
O5 C5 C10 99.8(8) 7_575 7_575 ?
O3 C5 C10 34.5(5) . 7_575 ?
C6 C5 C10 140.8(9) . 7_575 ?
C9 C5 H5A 88.5 7_575 . ?
O5 C5 H5A 135.4 7_575 . ?
O3 C5 H5A 108.2 . . ?
C6 C5 H5A 110.9 . . ?
C10 C5 H5A 95.8 7_575 . ?
C9 C5 H5B 69.1 7_575 . ?
O5 C5 H5B 114.4 7_575 . ?
O3 C5 H5B 109.9 . . ?
C6 C5 H5B 111.8 . . ?
C10 C5 H5B 84.5 7_575 . ?
H5A C5 H5B 108.5 . . ?
C9 C5 H9A 82(3) 7_575 7_575 ?
O5 C5 H9A 132.8(18) 7_575 7_575 ?
O3 C5 H9A 98.2(16) . 7_575 ?
C6 C5 H9A 115.5(13) . 7_575 ?
C10 C5 H9A 87.3(12) 7_575 7_575 ?
H5A C5 H9A 10.0 . 7_575 ?
H5B C5 H9A 112.7 . 7_575 ?
C9 C5 H9B 71(4) 7_575 7_575 ?
O5 C5 H9B 121.2(16) 7_575 7_575 ?
O3 C5 H9B 115.7(13) . 7_575 ?
C6 C5 H9B 113.4(14) . 7_575 ?
C10 C5 H9B 87.8(11) 7_575 7_575 ?
H5A C5 H9B 100.8 . 7_575 ?
H5B C5 H9B 8.1 . 7_575 ?
H9A C5 H9B 105.6 7_575 7_575 ?
C8 C6 O5 108.3(15) 7_575 7_575 ?
C8 C6 O4 39.8(11) 7_575 . ?
O5 C6 O4 68.9(6) 7_575 . ?
C8 C6 C5 138.4(15) 7_575 . ?
O5 C6 C5 56.7(7) 7_575 . ?
O4 C6 C5 108.2(7) . . ?
C8 C6 C9 136.4(15) 7_575 7_575 ?
O5 C6 C9 52.4(7) 7_575 7_575 ?
O4 C6 C9 104.4(7) . 7_575 ?
C5 C6 C9 4.4(8) . 7_575 ?
C8 C6 H6A 72.5 7_575 . ?
O5 C6 H6A 158.7 7_575 . ?
O4 C6 H6A 107.2 . . ?
C5 C6 H6A 107.9 . . ?
C9 C6 H6A 111.7 7_575 . ?
C8 C6 H6B 107.0 7_575 . ?
O5 C6 H6B 91.9 7_575 . ?
O4 C6 H6B 113.2 . . ?
C5 C6 H6B 111.8 . . ?
C9 C6 H6B 111.8 7_575 . ?
H6A C6 H6B 108.4 . . ?
C8 C6 H8A 63.2(9) 7_575 7_575 ?
O5 C6 H8A 151.3(13) 7_575 7_575 ?
O4 C6 H8A 100.7(7) . 7_575 ?
C5 C6 H8A 148.0(11) . 7_575 ?
C9 C6 H8A 152.4(10) 7_575 7_575 ?
H6A C6 H8A 48.8 . 7_575 ?
H6B C6 H8A 67.0 . 7_575 ?
O4 C7 O4 68.2(5) 7_575 . ?
O4 C7 C8 36.8(4) 7_575 . ?
O4 C7 C8 104.3(6) . . ?
O4 C7 C8 104.3(6) 7_575 7_575 ?
O4 C7 C8 36.8(4) . 7_575 ?
C8 C7 C8 138.3(8) . 7_575 ?
O4 C7 Na1 49.8(3) 7_575 . ?
O4 C7 Na1 49.8(3) . . ?
C8 C7 Na1 79.4(4) . . ?
C8 C7 Na1 79.4(4) 7_575 . ?
O4 C7 H7A 121.4 7_575 . ?
O4 C7 H7A 111.5 . . ?
C8 C7 H7A 114.2 . . ?
C8 C7 H7A 98.7 7_575 . ?
Na1 C7 H7A 84.0 . . ?
O4 C7 H7B 127.1 7_575 . ?
O4 C7 H7B 109.1 . . ?
C8 C7 H7B 108.8 . . ?
C8 C7 H7B 82.0 7_575 . ?
Na1 C7 H7B 158.8 . . ?
H7A C7 H7B 108.9 . . ?
O4 C7 H7A 111.5(3) 7_575 7_575 ?
O4 C7 H7A 121.4(3) . 7_575 ?
C8 C7 H7A 98.7(4) . 7_575 ?
C8 C7 H7A 114.2(4) 7_575 7_575 ?
Na1 C7 H7A 84.00(12) . 7_575 ?
H7A C7 H7A 15.9 . 7_575 ?
H7B C7 H7A 113.0 . 7_575 ?
O4 C7 H7B 109.1(3) 7_575 7_575 ?
O4 C7 H7B 127.1(3) . 7_575 ?
C8 C7 H7B 82.0(4) . 7_575 ?
C8 C7 H7B 108.8(4) 7_575 7_575 ?
Na1 C7 H7B 158.85(9) . 7_575 ?
H7A C7 H7B 113.0 . 7_575 ?
H7B C7 H7B 28.5 . 7_575 ?
H7A C7 H7B 108.9 7_575 7_575 ?
C6 C8 O4 110.4(15) 7_575 7_575 ?
C6 C8 O5 41.3(10) 7_575 . ?
O4 C8 O5 69.6(7) 7_575 . ?
C6 C8 C7 139.0(14) 7_575 . ?
O4 C8 C7 56.4(6) 7_575 . ?
O5 C8 C7 108.2(7) . . ?
C6 C8 H8A 71.8 7_575 . ?
O4 C8 H8A 159.6 7_575 . ?
O5 C8 H8A 108.0 . . ?
C7 C8 H8A 107.9 . . ?
C6 C8 H8B 106.5 7_575 . ?
O4 C8 H8B 91.1 7_575 . ?
O5 C8 H8B 112.7 . . ?
C7 C8 H8B 111.9 . . ?
H8A C8 H8B 107.9 . . ?
C5 C9 O3 111(4) 7_575 7_575 ?
C5 C9 C10 155(4) 7_575 . ?
O3 C9 C10 43.4(6) 7_575 . ?
C5 C9 O5 49(3) 7_575 . ?
O3 C9 O5 67.5(8) 7_575 . ?
C10 C9 O5 108.2(11) . . ?
C5 C9 C6 17(3) 7_575 7_575 ?
O3 C9 C6 97.5(9) 7_575 7_575 ?
C10 C9 C6 140.0(11) . 7_575 ?
O5 C9 C6 32.2(4) . 7_575 ?
C5 C9 H9A 74.7 7_575 . ?
O3 C9 H9A 110.1 7_575 . ?
C10 C9 H9A 109.7 . . ?
O5 C9 H9A 109.9 . . ?
C6 C9 H9A 89.2 7_575 . ?
C5 C9 H9B 87.1 7_575 . ?
O3 C9 H9B 140.7 7_575 . ?
C10 C9 H9B 113.7 . . ?
O5 C9 H9B 107.3 . . ?
C6 C9 H9B 91.7 7_575 . ?
H9A C9 H9B 108.1 . . ?
C5 C9 H5B 87(4) 7_575 7_575 ?
O3 C9 H5B 133.2(19) 7_575 7_575 ?
C10 C9 H5B 111.0(15) . 7_575 ?
O5 C9 H5B 101.4(15) . 7_575 ?
C6 C9 H5B 89.5(13) 7_575 7_575 ?
H9A C9 H5B 116.2 . 7_575 ?
H9B C9 H5B 8.4 . 7_575 ?
C4 C10 O3 117(2) 7_575 7_575 ?
C4 C10 O1 87.5(15) 7_575 . ?
O3 C10 O1 92.1(8) 7_575 . ?
C4 C10 C9 164.7(19) 7_575 . ?
O3 C10 C9 59.3(8) 7_575 . ?
O1 C10 C9 107.0(9) . . ?
C4 C10 C3 58.4(14) 7_575 7_575 ?
O3 C10 C3 122.3(9) 7_575 7_575 ?
O1 C10 C3 35.8(4) . 7_575 ?
C9 C10 C3 136.9(9) . 7_575 ?
C4 C10 C5 162.7(19) 7_575 7_575 ?
O3 C10 C5 54.1(6) 7_575 7_575 ?
O1 C10 C5 106.5(7) . 7_575 ?
C9 C10 C5 5.2(9) . 7_575 ?
C3 C10 C5 138.4(7) 7_575 7_575 ?
C4 C10 Na1 103.6(16) 7_575 . ?
O3 C10 Na1 43.0(5) 7_575 . ?
O1 C10 Na1 49.5(4) . . ?
C9 C10 Na1 83.1(7) . . ?
C3 C10 Na1 80.3(4) 7_575 . ?
C5 C10 Na1 79.2(5) 7_575 . ?
C4 C10 H10A 77.9 7_575 . ?
O3 C10 H10A 158.4 7_575 . ?
O1 C10 H10A 105.1 . . ?
C9 C10 H10A 102.3 . . ?
C3 C10 H10A 78.5 7_575 . ?
C5 C10 H10A 107.3 7_575 . ?
Na1 C10 H10A 153.8 . . ?
C4 C10 H10B 50.3 7_575 . ?
O3 C10 H10B 74.5 7_575 . ?
O1 C10 H10B 116.2 . . ?
C9 C10 H10B 116.6 . . ?
C3 C10 H10B 103.4 7_575 . ?
C5 C10 H10B 113.0 7_575 . ?
Na1 C10 H10B 91.5 . . ?
H10A C10 H10B 108.3 . . ?
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 Br1 2.9688(3) 7_575 ?
Pb1 Br1 2.9689(3) . ?
Pb1 Br1 3.0577(4) 6_657 ?
Pb1 Br1 3.0578(4) 4_566 ?
Pb1 Br2 3.0681(5) 6_657 ?
Pb1 Br2 3.0950(5) . ?
Br2 Na1 2.925(2) . ?
Na1 O5 2.330(5) . ?
Na1 O5 2.330(5) 7_575 ?
Na1 O1 2.388(5) 7_575 ?
Na1 O1 2.388(5) . ?
Na1 O3 2.414(5) . ?
Na1 O3 2.414(5) 7_575 ?
Na1 O2 2.415(6) 7_575 ?
Na1 O2 2.415(6) . ?
Na1 O4 2.439(5) . ?
Na1 O4 2.439(5) 7_575 ?
Na1 C10 3.056(10) . ?
O1 C3 1.008(8) 7_575 ?
O1 O2 1.389(7) 7_575 ?
O1 C1 1.418(9) . ?
O1 C10 1.430(10) . ?
O1 C4 1.556(11) 7_575 ?
O1 O3 1.784(7) 7_575 ?
O2 C1 0.807(8) 7_575 ?
O2 C2 1.352(7) . ?
O2 C3 1.424(9) . ?
O2 O2 1.632(11) 7_575 ?
O3 C10 1.016(11) 7_575 ?
O3 C9 1.271(15) 7_575 ?
O3 C4 1.453(9) . ?
O3 C5 1.453(12) . ?
O3 O5 1.526(7) 7_575 ?
O3 H10B 1.192(9) 7_575 ?
O4 C8 0.976(10) 7_575 ?
O4 C7 1.356(6) . ?
O4 O5 1.411(6) 7_575 ?
O4 C6 1.427(10) . ?
O4 O4 1.520(10) 7_575 ?
O5 C6 0.983(9) 7_575 ?
O5 C5 1.248(11) 7_575 ?
O5 C8 1.415(10) . ?
O5 C9 1.462(13) . ?
C1 C3 0.871(9) 7_575 ?
C1 C2 1.594(9) . ?
C1 H1A 0.9539 . ?
C1 H1B 0.9514 . ?
C2 H2A 0.9514 . ?
C2 H2B 0.9521 . ?
C2 H2A 0.9513 7_575 ?
C2 H2B 0.9520 7_575 ?
C3 C4 1.483(13) . ?
C3 C10 1.721(13) 7_575 ?
C3 H3A 0.9526 . ?
C3 H3B 0.9517 . ?
C4 C10 0.678(9) 7_575 ?
C4 H4A 0.9562 . ?
C4 H4B 0.9515 . ?
C4 H10B 0.736(19) 7_575 ?
C5 C9 0.380(17) 7_575 ?
C5 C6 1.479(13) . ?
C5 C10 1.792(14) 7_575 ?
C5 H5A 0.9567 . ?
C5 H5B 0.9511 . ?
C5 H9A 0.93(2) 7_575 ?
C5 H9B 1.01(2) 7_575 ?
C6 C8 0.755(9) 7_575 ?
C6 C9 1.836(14) 7_575 ?
C6 H6A 0.9525 . ?
C6 H6B 0.9512 . ?
C6 H8A 1.015(15) 7_575 ?
C7 C8 1.626(11) . ?
C7 C8 1.626(11) 7_575 ?
C7 H7A 0.9513 . ?
C7 H7B 0.9522 . ?
C7 H7A 0.9513 7_575 ?
C7 H7B 0.9522 7_575 ?
C8 H8A 0.9536 . ?
C8 H8B 0.9514 . ?
C9 C10 1.442(15) . ?
C9 H9A 0.9552 . ?
C9 H9B 0.9513 . ?
C10 H10A 0.9540 . ?
C10 H10B 0.9515 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10 H10B O3 0.95 2.61 3.413(11) 142.1 3_646 yes
C10 H10A Br1 0.95 3.04 3.901(11) 150.6 5_666 yes
C6 H6B Br1 0.95 2.97 3.871(9) 159.0 4_566 yes
C3 H3A Br1 0.95 2.89 3.651(8) 137.4 8_665 yes
