# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1951851'
loop_
_audit_author_name
_audit_author_address
'guo-jun yuan'
;nanjing xiaozhuang university
China
;
_audit_update_record             
;
2021-07-22 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H20 Br3 Na O5 Pb'
_chemical_formula_sum            'C10 H20 Br3 Na O5 Pb'
_chemical_formula_weight         690.17

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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.
;

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'

_cell_length_a                   7.8228(3)
_cell_length_b                   13.8222(6)
_cell_length_c                   16.4334(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1776.92(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8688
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.55

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.580
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    16.277
_shelx_estimated_absorpt_T_min   0.268
_shelx_estimated_absorpt_T_max   0.293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2994
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_source.type              microfocus
_diffrn_radiation_type           MoK\a
_diffrn_source.source            'Ius 2.0'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            16553
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.479
_diffrn_reflns_theta_max         27.563
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2122
_reflns_number_gt                1846
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0234P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00065(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2122
_refine_ls_number_parameters     158
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0226
_refine_ls_wR_factor_ref         0.0487
_refine_ls_wR_factor_gt          0.0467
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.67582(2) 0.750000 0.74938(2) 0.00985(8) Uani 1 2 d S T P . .
Br1 Br 0.43545(4) 0.60345(2) 0.81490(2) 0.01526(10) Uani 1 1 d . . . . .
Br2 Br 0.42145(5) 0.750000 0.60536(3) 0.01506(12) Uani 1 2 d S T P . .
Na1 Na 0.55824(19) 0.750000 0.43968(11) 0.0132(4) Uani 1 2 d S T P . .
O1 O 0.4704(6) 0.6289(3) 0.3451(3) 0.0170(10) Uani 0.5 1 d D . P . .
O2 O 0.3323(5) 0.8098(3) 0.3534(3) 0.0129(11) Uani 0.5 1 d D . P . .
O3 O 0.5644(5) 0.9249(3) 0.4334(3) 0.0133(10) Uani 0.5 1 d D . P . .
O4 O 0.8536(5) 0.8053(3) 0.4262(3) 0.0141(10) Uani 0.5 1 d D . P . .
O5 O 0.7427(6) 0.6182(3) 0.4469(3) 0.0145(10) Uani 0.5 1 d D . P . .
C1 C 0.2940(9) 0.6447(6) 0.3291(5) 0.0166(16) Uani 0.5 1 d D . P . .
H1A H 0.264428 0.600921 0.286693 0.020 Uiso 0.5 1 d R U P . .
H1B H 0.221358 0.632196 0.374208 0.020 Uiso 0.5 1 d R U P . .
C2 C 0.2748(6) 0.750000 0.2932(3) 0.0214(11) Uani 1 2 d DS TU P . .
H2A H 0.338396 0.766513 0.244881 0.026 Uiso 0.5 1 d R U P . .
H2B H 0.157597 0.767903 0.282321 0.026 Uiso 0.5 1 d R U P . .
C3 C 0.3672(9) 0.9040(5) 0.3217(4) 0.0136(14) Uani 0.5 1 d D . P . .
H3A H 0.266610 0.930548 0.298127 0.016 Uiso 0.5 1 d R U P . .
H3B H 0.453110 0.900730 0.280997 0.016 Uiso 0.5 1 d R U P . .
C4 C 0.4220(9) 0.9676(6) 0.3907(5) 0.0144(18) Uani 0.5 1 d D . P . .
H4A H 0.452413 1.030241 0.371037 0.017 Uiso 0.5 1 d R U P . .
H4B H 0.332203 0.975121 0.429107 0.017 Uiso 0.5 1 d R U P . .
C5 C 0.7272(15) 0.9619(14) 0.4083(13) 0.013(3) Uani 0.5 1 d D U P . .
H5A H 0.734638 1.029057 0.421588 0.016 Uiso 0.5 1 d R U P . .
H5B H 0.739338 0.955079 0.351137 0.016 Uiso 0.5 1 d R U P . .
C6 C 0.8621(9) 0.9033(5) 0.4526(4) 0.0124(15) Uani 0.5 1 d D U P . .
H6A H 0.971446 0.927196 0.437391 0.015 Uiso 0.5 1 d R U P . .
H6B H 0.849817 0.910066 0.509723 0.015 Uiso 0.5 1 d R U P . .
C7 C 0.9453(6) 0.750000 0.4790(3) 0.0247(12) Uani 1 2 d DS TU P . .
H7A H 0.908162 0.766725 0.533391 0.030 Uiso 0.5 1 d R U P . .
H7B H 1.062733 0.774165 0.475190 0.030 Uiso 0.5 1 d R U P . .
C8 C 0.9211(8) 0.6406(6) 0.4457(5) 0.0177(17) Uani 0.5 1 d D . P . .
H8A H 0.977266 0.598151 0.482625 0.021 Uiso 0.5 1 d R U P . .
H8B H 0.971125 0.631891 0.393554 0.021 Uiso 0.5 1 d R U P . .
C9 C 0.6947(17) 0.5368(14) 0.3983(14) 0.021(4) Uani 0.5 1 d D U P . .
H9A H 0.724355 0.477964 0.425180 0.025 Uiso 0.5 1 d R U P . .
H9B H 0.756828 0.539886 0.348799 0.025 Uiso 0.5 1 d R U P . .
C10 C 0.5042(10) 0.5408(6) 0.3861(6) 0.0186(19) Uani 0.5 1 d D . P . .
H10A H 0.484144 0.491264 0.346910 0.022 Uiso 0.5 1 d R U P . .
H10B H 0.436392 0.527394 0.432644 0.022 Uiso 0.5 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.9662(3) 7_575 ?
Pb1 Br1 2.9662(3) . ?
Pb1 Br1 3.0568(3) 4_566 ?
Pb1 Br1 3.0568(3) 6_657 ?
Pb1 Br2 3.0643(5) 6_657 ?
Pb1 Br2 3.0922(5) . ?
Br2 Na1 2.9254(18) . ?
Na1 O5 2.327(4) 7_575 ?
Na1 O5 2.327(4) . ?
Na1 O1 2.385(5) 7_575 ?
Na1 O1 2.385(5) . ?
Na1 O2 2.412(5) 7_575 ?
Na1 O2 2.412(5) . ?
Na1 O3 2.421(4) . ?
Na1 O3 2.421(4) 7_575 ?
Na1 O4 2.444(5) 7_575 ?
Na1 O4 2.444(5) . ?
Na1 C10 3.053(9) . ?
O1 C3 1.003(7) 7_575 ?
O1 O2 1.379(6) 7_575 ?
O1 C10 1.418(9) . ?
O1 C1 1.422(8) . ?
O1 C4 1.577(9) 7_575 ?
O1 O3 1.790(6) 7_575 ?
O2 C1 0.802(7) 7_575 ?
O2 C2 1.366(6) . ?
O2 C3 1.427(7) . ?
O2 O2 1.654(10) 7_575 ?
O3 C10 1.026(10) 7_575 ?
O3 C9 1.285(17) 7_575 ?
O3 C5 1.433(13) . ?
O3 C4 1.442(8) . ?
O3 O5 1.533(6) 7_575 ?
O3 H10B 1.199(8) 7_575 ?
O4 C8 0.969(7) 7_575 ?
O4 C7 1.361(6) . ?
O4 O5 1.409(6) 7_575 ?
O4 C6 1.423(7) . ?
O4 O4 1.530(9) 7_575 ?
O5 C6 0.984(7) 7_575 ?
O5 C5 1.281(15) 7_575 ?
O5 C9 1.429(14) . ?
O5 C8 1.430(7) . ?
C1 C3 0.892(8) 7_575 ?
C1 C2 1.578(8) . ?
C1 H1A 0.9521 . ?
C1 H1B 0.9493 . ?
C2 H2A 0.9641 . ?
C2 H2B 0.9665 . ?
C2 H2A 0.9640 7_575 ?
C2 H2B 0.9665 7_575 ?
C3 C4 1.498(10) . ?
C3 C10 1.689(11) 7_575 ?
C3 H3A 0.9508 . ?
C3 H3B 0.9497 . ?
C4 C10 0.658(8) 7_575 ?
C4 H4A 0.9548 . ?
C4 H4B 0.9495 . ?
C4 H10B 0.701(16) 7_575 ?
C5 C9 0.30(3) 7_575 ?
C5 C6 1.516(13) . ?
C5 C10 1.783(15) 7_575 ?
C5 H5A 0.9555 . ?
C5 H5B 0.9489 . ?
C5 H9A 0.88(4) 7_575 ?
C5 H9B 1.01(5) 7_575 ?
C6 C8 0.771(7) 7_575 ?
C6 C9 1.787(15) 7_575 ?
C6 H6A 0.9507 . ?
C6 H6B 0.9490 . ?
C7 C8 1.619(8) 7_575 ?
C7 C8 1.619(8) . ?
C7 H7A 0.9681 . ?
C7 H7B 0.9798 . ?
C7 H7A 0.9680 7_575 ?
C7 H7B 0.9798 7_575 ?
C8 H8A 0.9519 . ?
C8 H8B 0.9492 . ?
C9 C10 1.505(13) . ?
C9 H9A 0.9538 . ?
C9 H9B 0.9492 . ?
C10 H10A 0.9523 . ?
C10 H10B 0.9495 . ?

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 86.141(13) 7_575 . ?
Br1 Pb1 Br1 95.402(11) 7_575 4_566 ?
Br1 Pb1 Br1 177.679(9) . 4_566 ?
Br1 Pb1 Br1 177.678(10) 7_575 6_657 ?
Br1 Pb1 Br1 95.402(10) . 6_657 ?
Br1 Pb1 Br1 83.004(13) 4_566 6_657 ?
Br1 Pb1 Br2 96.589(10) 7_575 6_657 ?
Br1 Pb1 Br2 96.590(10) . 6_657 ?
Br1 Pb1 Br2 81.523(9) 4_566 6_657 ?
Br1 Pb1 Br2 81.523(9) 6_657 6_657 ?
Br1 Pb1 Br2 82.524(9) 7_575 . ?
Br1 Pb1 Br2 82.523(9) . . ?
Br1 Pb1 Br2 99.384(10) 4_566 . ?
Br1 Pb1 Br2 99.383(10) 6_657 . ?
Br2 Pb1 Br2 178.778(13) 6_657 . ?
Pb1 Br1 Pb1 80.981(8) . 6_557 ?
Na1 Br2 Pb1 162.63(3) . 6_557 ?
Na1 Br2 Pb1 118.49(3) . . ?
Pb1 Br2 Pb1 78.888(12) 6_557 . ?
O5 Na1 O5 103.0(2) 7_575 . ?
O5 Na1 O1 70.28(15) 7_575 7_575 ?
O5 Na1 O1 139.54(17) . 7_575 ?
O5 Na1 O1 139.54(17) 7_575 . ?
O5 Na1 O1 70.28(15) . . ?
O1 Na1 O1 89.1(2) 7_575 . ?
O5 Na1 O2 138.82(17) 7_575 7_575 ?
O5 Na1 O2 102.46(15) . 7_575 ?
O1 Na1 O2 69.29(16) 7_575 7_575 ?
O1 Na1 O2 33.40(15) . 7_575 ?
O5 Na1 O2 102.46(15) 7_575 . ?
O5 Na1 O2 138.82(17) . . ?
O1 Na1 O2 33.40(15) 7_575 . ?
O1 Na1 O2 69.28(16) . . ?
O2 Na1 O2 40.1(2) 7_575 . ?
O5 Na1 O3 37.61(14) 7_575 . ?
O5 Na1 O3 140.51(16) . . ?
O1 Na1 O3 43.73(15) 7_575 . ?
O1 Na1 O3 132.74(17) . . ?
O2 Na1 O3 109.40(16) 7_575 . ?
O2 Na1 O3 69.34(15) . . ?
O5 Na1 O3 140.51(16) 7_575 7_575 ?
O5 Na1 O3 37.61(14) . 7_575 ?
O1 Na1 O3 132.74(17) 7_575 7_575 ?
O1 Na1 O3 43.73(15) . 7_575 ?
O2 Na1 O3 69.33(15) 7_575 7_575 ?
O2 Na1 O3 109.40(16) . 7_575 ?
O3 Na1 O3 174.6(2) . 7_575 ?
O5 Na1 O4 70.32(15) 7_575 7_575 ?
O5 Na1 O4 34.24(14) . 7_575 ?
O1 Na1 O4 115.63(17) 7_575 7_575 ?
O1 Na1 O4 89.63(15) . 7_575 ?
O2 Na1 O4 122.14(15) 7_575 7_575 ?
O2 Na1 O4 138.30(17) . 7_575 ?
O3 Na1 O4 106.85(15) . 7_575 ?
O3 Na1 O4 70.41(14) 7_575 7_575 ?
O5 Na1 O4 34.24(14) 7_575 . ?
O5 Na1 O4 70.32(15) . . ?
O1 Na1 O4 89.63(15) 7_575 . ?
O1 Na1 O4 115.63(17) . . ?
O2 Na1 O4 138.30(17) 7_575 . ?
O2 Na1 O4 122.14(15) . . ?
O3 Na1 O4 70.41(14) . . ?
O3 Na1 O4 106.85(14) 7_575 . ?
O4 Na1 O4 36.5(2) 7_575 . ?
O5 Na1 Br2 100.35(12) 7_575 . ?
O5 Na1 Br2 100.35(12) . . ?
O1 Na1 Br2 120.09(11) 7_575 . ?
O1 Na1 Br2 120.09(11) . . ?
O2 Na1 Br2 106.20(13) 7_575 . ?
O2 Na1 Br2 106.20(13) . . ?
O3 Na1 Br2 92.69(12) . . ?
O3 Na1 Br2 92.69(12) 7_575 . ?
O4 Na1 Br2 115.50(13) 7_575 . ?
O4 Na1 Br2 115.50(13) . . ?
O5 Na1 C10 147.4(2) 7_575 . ?
O5 Na1 C10 50.12(17) . . ?
O1 Na1 C10 115.9(2) 7_575 . ?
O1 Na1 C10 26.80(19) . . ?
O2 Na1 C10 53.42(19) 7_575 . ?
O2 Na1 C10 93.1(2) . . ?
O3 Na1 C10 159.5(2) . . ?
O3 Na1 C10 17.09(19) 7_575 . ?
O4 Na1 C10 78.94(17) 7_575 . ?
O4 Na1 C10 113.65(19) . . ?
Br2 Na1 C10 102.59(18) . . ?
C3 O1 O2 71.7(5) 7_575 7_575 ?
C3 O1 C10 86.7(6) 7_575 . ?
O2 O1 C10 128.8(5) 7_575 . ?
C3 O1 C1 38.5(5) 7_575 . ?
O2 O1 C1 33.2(3) 7_575 . ?
C10 O1 C1 113.6(5) . . ?
C3 O1 C4 66.7(5) 7_575 7_575 ?
O2 O1 C4 106.5(5) 7_575 7_575 ?
C10 O1 C4 24.7(3) . 7_575 ?
C1 O1 C4 89.1(5) . 7_575 ?
C3 O1 O3 116.9(5) 7_575 7_575 ?
O2 O1 O3 119.8(4) 7_575 7_575 ?
C10 O1 O3 34.9(4) . 7_575 ?
C1 O1 O3 127.7(4) . 7_575 ?
C4 O1 O3 50.2(3) 7_575 7_575 ?
C3 O1 Na1 143.1(5) 7_575 . ?
O2 O1 Na1 74.4(3) 7_575 . ?
C10 O1 Na1 103.8(5) . . ?
C1 O1 Na1 107.0(4) . . ?
C4 O1 Na1 110.6(4) 7_575 . ?
O3 O1 Na1 69.2(2) 7_575 . ?
C1 O2 C2 89.5(7) 7_575 . ?
C1 O2 O1 76.3(7) 7_575 7_575 ?
C2 O2 O1 123.9(5) . 7_575 ?
C1 O2 C3 34.6(6) 7_575 . ?
C2 O2 C3 110.5(5) . . ?
O1 O2 C3 41.8(3) 7_575 . ?
C1 O2 O2 141.5(7) 7_575 7_575 ?
C2 O2 O2 52.7(3) . 7_575 ?
O1 O2 O2 127.8(3) 7_575 7_575 ?
C3 O2 O2 155.7(3) . 7_575 ?
C1 O2 Na1 146.6(7) 7_575 . ?
C2 O2 Na1 117.4(3) . . ?
O1 O2 Na1 72.2(3) 7_575 . ?
C3 O2 Na1 112.8(4) . . ?
O2 O2 Na1 69.94(11) 7_575 . ?
C10 O3 C9 80.4(8) 7_575 7_575 ?
C10 O3 C5 91.4(8) 7_575 . ?
C9 O3 C5 11.2(13) 7_575 . ?
C10 O3 C4 24.2(6) 7_575 . ?
C9 O3 C4 103.1(7) 7_575 . ?
C5 O3 C4 113.6(7) . . ?
C10 O3 O5 135.0(6) 7_575 7_575 ?
C9 O3 O5 60.2(6) 7_575 7_575 ?
C5 O3 O5 51.1(6) . 7_575 ?
C4 O3 O5 158.7(5) . 7_575 ?
C10 O3 O1 52.3(5) 7_575 7_575 ?
C9 O3 O1 97.7(11) 7_575 7_575 ?
C5 O3 O1 106.3(10) . 7_575 ?
C4 O3 O1 57.2(4) . 7_575 ?
O5 O3 O1 109.2(3) 7_575 7_575 ?
C10 O3 Na1 119.0(6) 7_575 . ?
C9 O3 Na1 116.5(9) 7_575 . ?
C5 O3 Na1 112.7(8) . . ?
C4 O3 Na1 114.4(4) . . ?
O5 O3 Na1 67.9(2) 7_575 . ?
O1 O3 Na1 67.1(2) 7_575 . ?
C10 O3 H10B 49.8(4) 7_575 7_575 ?
C9 O3 H10B 115.6(9) 7_575 7_575 ?
C5 O3 H10B 122.9(8) . 7_575 ?
C4 O3 H10B 29.0(7) . 7_575 ?
O5 O3 H10B 167.3(6) 7_575 7_575 ?
O1 O3 H10B 82.9(5) 7_575 7_575 ?
Na1 O3 H10B 122.2(5) . 7_575 ?
C8 O4 C7 86.3(6) 7_575 . ?
C8 O4 O5 71.2(5) 7_575 7_575 ?
C7 O4 O5 126.3(4) . 7_575 ?
C8 O4 C6 30.8(5) 7_575 . ?
C7 O4 C6 108.4(5) . . ?
O5 O4 C6 40.7(3) 7_575 . ?
C8 O4 O4 140.4(5) 7_575 7_575 ?
C7 O4 O4 55.8(2) . 7_575 ?
O5 O4 O4 138.6(3) 7_575 7_575 ?
C6 O4 O4 162.0(3) . 7_575 ?
C8 O4 Na1 136.6(6) 7_575 . ?
C7 O4 Na1 105.3(3) . . ?
O5 O4 Na1 68.3(3) 7_575 . ?
C6 O4 Na1 108.3(4) . . ?
O4 O4 Na1 71.76(10) 7_575 . ?
C6 O5 C5 82.9(7) 7_575 7_575 ?
C6 O5 O4 70.4(5) 7_575 7_575 ?
C5 O5 O4 125.9(10) 7_575 7_575 ?
C6 O5 C9 93.7(8) 7_575 . ?
C5 O5 C9 11.2(13) 7_575 . ?
O4 O5 C9 128.1(10) 7_575 . ?
C6 O5 C8 30.7(4) 7_575 . ?
C5 O5 C8 105.8(7) 7_575 . ?
O4 O5 C8 39.9(3) 7_575 . ?
C9 O5 C8 114.8(7) . . ?
C6 O5 O3 139.4(6) 7_575 7_575 ?
C5 O5 O3 60.4(6) 7_575 7_575 ?
O4 O5 O3 144.8(4) 7_575 7_575 ?
C9 O5 O3 51.3(7) . 7_575 ?
C8 O5 O3 166.1(5) . 7_575 ?
C6 O5 Na1 146.0(5) 7_575 . ?
C5 O5 Na1 126.3(8) 7_575 . ?
O4 O5 Na1 77.4(3) 7_575 . ?
C9 O5 Na1 115.2(7) . . ?
C8 O5 Na1 115.8(4) . . ?
O3 O5 Na1 74.5(2) 7_575 . ?
O2 C1 C3 114.8(10) 7_575 7_575 ?
O2 C1 O1 70.5(6) 7_575 . ?
C3 C1 O1 44.5(6) 7_575 . ?
O2 C1 C2 60.0(7) 7_575 . ?
C3 C1 C2 134.9(9) 7_575 . ?
O1 C1 C2 107.6(5) . . ?
O2 C1 Na1 25.3(6) 7_575 . ?
C3 C1 Na1 90.4(7) 7_575 . ?
O1 C1 Na1 47.1(3) . . ?
C2 C1 Na1 81.4(4) . . ?
O2 C1 H1A 162.3 7_575 . ?
C3 C1 H1A 64.9 7_575 . ?
O1 C1 H1A 105.8 . . ?
C2 C1 H1A 106.8 . . ?
Na1 C1 H1A 152.4 . . ?
O2 C1 H1B 88.8 7_575 . ?
C3 C1 H1B 110.7 7_575 . ?
O1 C1 H1B 114.2 . . ?
C2 C1 H1B 113.8 . . ?
Na1 C1 H1B 91.6 . . ?
H1A C1 H1B 108.1 . . ?
O2 C2 O2 74.5(5) . 7_575 ?
O2 C2 C1 30.6(3) . 7_575 ?
O2 C2 C1 104.8(6) 7_575 7_575 ?
O2 C2 C1 104.8(6) . . ?
O2 C2 C1 30.6(3) 7_575 . ?
C1 C2 C1 134.5(7) 7_575 . ?
O2 C2 H2A 106.5 . . ?
O2 C2 H2A 124.8 7_575 . ?
C1 C2 H2A 92.4 7_575 . ?
C1 C2 H2A 118.5 . . ?
O2 C2 H2B 106.9 . . ?
O2 C2 H2B 127.0 7_575 . ?
C1 C2 H2B 85.6 7_575 . ?
C1 C2 H2B 113.3 . . ?
H2A C2 H2B 106.1 . . ?
O2 C2 H2A 124.8(3) . 7_575 ?
O2 C2 H2A 106.5(3) 7_575 7_575 ?
C1 C2 H2A 118.5(4) 7_575 7_575 ?
C1 C2 H2A 92.4(4) . 7_575 ?
H2A C2 H2A 27.4 . 7_575 ?
H2B C2 H2A 113.5 . 7_575 ?
O2 C2 H2B 127.0(3) . 7_575 ?
O2 C2 H2B 106.9(3) 7_575 7_575 ?
C1 C2 H2B 113.3(3) 7_575 7_575 ?
C1 C2 H2B 85.6(3) . 7_575 ?
H2A C2 H2B 113.5 . 7_575 ?
H2B C2 H2B 29.7 . 7_575 ?
H2A C2 H2B 106.1 7_575 7_575 ?
C1 C3 O1 97.0(8) 7_575 7_575 ?
C1 C3 O2 30.7(6) 7_575 . ?
O1 C3 O2 66.5(5) 7_575 . ?
C1 C3 C4 121.5(9) 7_575 . ?
O1 C3 C4 75.3(6) 7_575 . ?
O2 C3 C4 108.3(6) . . ?
C1 C3 C10 131.5(9) 7_575 7_575 ?
O1 C3 C10 56.9(5) 7_575 7_575 ?
O2 C3 C10 107.8(5) . 7_575 ?
C4 C3 C10 22.8(3) . 7_575 ?
C1 C3 H3A 79.4 7_575 . ?
O1 C3 H3A 175.7 7_575 . ?
O2 C3 H3A 110.1 . . ?
C4 C3 H3A 108.6 . . ?
C10 C3 H3A 127.3 7_575 . ?
C1 C3 H3B 121.0 7_575 . ?
O1 C3 H3B 71.2 7_575 . ?
O2 C3 H3B 110.4 . . ?
C4 C3 H3B 111.0 . . ?
C10 C3 H3B 90.7 7_575 . ?
H3A C3 H3B 108.5 . . ?
C1 C3 H1A 60.5(6) 7_575 7_575 ?
O1 C3 H1A 147.6(8) 7_575 7_575 ?
O2 C3 H1A 89.7(5) . 7_575 ?
C4 C3 H1A 135.4(8) . 7_575 ?
C10 C3 H1A 155.5(8) 7_575 7_575 ?
H3A C3 H1A 28.2 . 7_575 ?
H3B C3 H1A 99.3 . 7_575 ?
C10 C4 O3 39.7(12) 7_575 . ?
C10 C4 C3 95.1(13) 7_575 . ?
O3 C4 C3 110.5(6) . . ?
C10 C4 O1 64.0(11) 7_575 7_575 ?
O3 C4 O1 72.6(4) . 7_575 ?
C3 C4 O1 38.0(3) . 7_575 ?
C10 C4 H4A 82.9 7_575 . ?
O3 C4 H4A 110.1 . . ?
C3 C4 H4A 110.3 . . ?
O1 C4 H4A 123.1 7_575 . ?
C10 C4 H4B 145.1 7_575 . ?
O3 C4 H4B 107.1 . . ?
C3 C4 H4B 110.8 . . ?
O1 C4 H4B 125.9 7_575 . ?
H4A C4 H4B 108.1 . . ?
C10 C4 H10B 88.6(14) 7_575 7_575 ?
O3 C4 H10B 55.9(7) . 7_575 ?
C3 C4 H10B 148.0(16) . 7_575 ?
O1 C4 H10B 120.8(13) 7_575 7_575 ?
H4A C4 H10B 101.7 . 7_575 ?
H4B C4 H10B 57.0 . 7_575 ?
C9 C5 O5 113(6) 7_575 7_575 ?
C9 C5 O3 55(6) 7_575 . ?
O5 C5 O3 68.5(7) 7_575 . ?
C9 C5 C6 151(8) 7_575 . ?
O5 C5 C6 40.1(5) 7_575 . ?
O3 C5 C6 106.8(9) . . ?
C9 C5 C10 21(7) 7_575 7_575 ?
O5 C5 C10 100.1(9) 7_575 7_575 ?
O3 C5 C10 35.1(5) . 7_575 ?
C6 C5 C10 140.2(10) . 7_575 ?
C9 C5 H5A 96.7 7_575 . ?
O5 C5 H5A 136.1 7_575 . ?
O3 C5 H5A 109.5 . . ?
C6 C5 H5A 111.6 . . ?
C10 C5 H5A 97.2 7_575 . ?
C9 C5 H5B 63.6 7_575 . ?
O5 C5 H5B 113.2 7_575 . ?
O3 C5 H5B 109.8 . . ?
C6 C5 H5B 110.6 . . ?
C10 C5 H5B 83.8 7_575 . ?
H5A C5 H5B 108.5 . . ?
C9 C5 H9A 95(8) 7_575 7_575 ?
O5 C5 H9A 132(3) 7_575 7_575 ?
O3 C5 H9A 103(2) . 7_575 ?
C6 C5 H9A 112(2) . 7_575 ?
C10 C5 H9A 93.4(16) 7_575 7_575 ?
H5A C5 H9A 7.2 . 7_575 ?
H5B C5 H9A 114.2 . 7_575 ?
C9 C5 H9B 71(8) 7_575 7_575 ?
O5 C5 H9B 116(3) 7_575 7_575 ?
O3 C5 H9B 118(2) . 7_575 ?
C6 C5 H9B 107(2) . 7_575 ?
C10 C5 H9B 91.5(16) 7_575 7_575 ?
H5A C5 H9B 103.4 . 7_575 ?
H5B C5 H9B 8.7 . 7_575 ?
H9A C5 H9B 109.7 7_575 7_575 ?
C8 C6 O5 108.5(10) 7_575 7_575 ?
C8 C6 O4 40.1(7) 7_575 . ?
O5 C6 O4 68.9(5) 7_575 . ?
C8 C6 C5 140.1(14) 7_575 . ?
O5 C6 C5 57.0(7) 7_575 . ?
O4 C6 C5 109.3(10) . . ?
C8 C6 C9 137.0(13) 7_575 7_575 ?
O5 C6 C9 52.9(6) 7_575 7_575 ?
O4 C6 C9 104.8(9) . 7_575 ?
C5 C6 C9 4.7(14) . 7_575 ?
C8 C6 H6A 72.3 7_575 . ?
O5 C6 H6A 159.1 7_575 . ?
O4 C6 H6A 107.0 . . ?
C5 C6 H6A 108.3 . . ?
C9 C6 H6A 111.6 7_575 . ?
C8 C6 H6B 106.5 7_575 . ?
O5 C6 H6B 91.6 7_575 . ?
O4 C6 H6B 113.0 . . ?
C5 C6 H6B 110.6 . . ?
C9 C6 H6B 111.9 7_575 . ?
H6A C6 H6B 108.4 . . ?
O4 C7 O4 68.4(5) 7_575 . ?
O4 C7 C8 104.3(5) 7_575 7_575 ?
O4 C7 C8 36.7(3) . 7_575 ?
O4 C7 C8 36.7(3) 7_575 . ?
O4 C7 C8 104.3(5) . . ?
C8 C7 C8 138.1(7) 7_575 . ?
O4 C7 Na1 49.6(2) 7_575 . ?
O4 C7 Na1 49.6(2) . . ?
C8 C7 Na1 79.4(3) 7_575 . ?
C8 C7 Na1 79.4(3) . . ?
O4 C7 H7A 124.4 7_575 . ?
O4 C7 H7A 107.3 . . ?
C8 C7 H7A 93.1 7_575 . ?
C8 C7 H7A 120.0 . . ?
Na1 C7 H7A 84.2 . . ?
O4 C7 H7B 130.2 7_575 . ?
O4 C7 H7B 105.2 . . ?
C8 C7 H7B 76.7 7_575 . ?
C8 C7 H7B 114.0 . . ?
Na1 C7 H7B 154.7 . . ?
H7A C7 H7B 105.0 . . ?
O4 C7 H7A 107.3(3) 7_575 7_575 ?
O4 C7 H7A 124.4(3) . 7_575 ?
C8 C7 H7A 120.0(3) 7_575 7_575 ?
C8 C7 H7A 93.1(3) . 7_575 ?
Na1 C7 H7A 84.24(10) . 7_575 ?
H7A C7 H7A 27.6 . 7_575 ?
H7B C7 H7A 114.9 . 7_575 ?
O4 C7 H7B 105.2(3) 7_575 7_575 ?
O4 C7 H7B 130.2(3) . 7_575 ?
C8 C7 H7B 114.0(3) 7_575 7_575 ?
C8 C7 H7B 76.7(3) . 7_575 ?
Na1 C7 H7B 154.70(7) . 7_575 ?
H7A C7 H7B 114.9 . 7_575 ?
H7B C7 H7B 39.9 . 7_575 ?
H7A C7 H7B 105.0 7_575 7_575 ?
C6 C8 O4 109.2(10) 7_575 7_575 ?
C6 C8 O5 40.7(7) 7_575 . ?
O4 C8 O5 68.9(5) 7_575 . ?
C6 C8 C7 139.0(10) 7_575 . ?
O4 C8 C7 57.0(5) 7_575 . ?
O5 C8 C7 108.1(5) . . ?
C6 C8 H8A 72.4 7_575 . ?
O4 C8 H8A 159.6 7_575 . ?
O5 C8 H8A 107.9 . . ?
C7 C8 H8A 107.8 . . ?
C6 C8 H8B 106.2 7_575 . ?
O4 C8 H8B 91.4 7_575 . ?
O5 C8 H8B 112.8 . . ?
C7 C8 H8B 112.1 . . ?
H8A C8 H8B 107.9 . . ?
C5 C9 O3 114(7) 7_575 7_575 ?
C5 C9 O5 55(5) 7_575 . ?
O3 C9 O5 68.5(8) 7_575 . ?
C5 C9 C10 154(8) 7_575 . ?
O3 C9 C10 42.2(6) 7_575 . ?
O5 C9 C10 107.8(10) . . ?
C5 C9 C6 24(6) 7_575 7_575 ?
O3 C9 C6 99.6(10) 7_575 7_575 ?
O5 C9 C6 33.3(4) . 7_575 ?
C10 C9 C6 140.8(11) . 7_575 ?
C5 C9 H9A 66.2 7_575 . ?
O3 C9 H9A 109.7 7_575 . ?
O5 C9 H9A 110.5 . . ?
C10 C9 H9A 109.5 . . ?
C6 C9 H9A 89.2 7_575 . ?
C5 C9 H9B 91.7 7_575 . ?
O3 C9 H9B 140.6 7_575 . ?
O5 C9 H9B 108.0 . . ?
C10 C9 H9B 113.0 . . ?
C6 C9 H9B 91.8 7_575 . ?
H9A C9 H9B 108.1 . . ?
C5 C9 H5B 98(8) 7_575 7_575 ?
O3 C9 H5B 132(3) 7_575 7_575 ?
O5 C9 H5B 107(2) . 7_575 ?
C10 C9 H5B 106(2) . 7_575 ?
C6 C9 H5B 95.3(17) 7_575 7_575 ?
H9A C9 H5B 115.5 . 7_575 ?
H9B C9 H5B 8.2 . 7_575 ?
C4 C10 O3 116.2(18) 7_575 7_575 ?
C4 C10 O1 91.4(13) 7_575 . ?
O3 C10 O1 92.8(7) 7_575 . ?
C4 C10 C9 161.1(18) 7_575 . ?
O3 C10 C9 57.3(8) 7_575 . ?
O1 C10 C9 106.2(11) . . ?
C4 C10 C3 62.1(12) 7_575 7_575 ?
O3 C10 C3 123.9(7) 7_575 7_575 ?
O1 C10 C3 36.4(3) . 7_575 ?
C9 C10 C3 136.8(12) . 7_575 ?
C4 C10 C5 158.3(17) 7_575 7_575 ?
O3 C10 C5 53.5(6) 7_575 7_575 ?
O1 C10 C5 107.3(9) . 7_575 ?
C9 C10 C5 4.2(14) . 7_575 ?
C3 C10 C5 139.4(10) 7_575 7_575 ?
C4 C10 Na1 105.5(15) 7_575 . ?
O3 C10 Na1 43.9(4) 7_575 . ?
O1 C10 Na1 49.3(4) . . ?
C9 C10 Na1 81.9(7) . . ?
C3 C10 Na1 80.8(4) 7_575 . ?
C5 C10 Na1 79.9(6) 7_575 . ?
C4 C10 H10A 78.0 7_575 . ?
O3 C10 H10A 157.0 7_575 . ?
O1 C10 H10A 105.4 . . ?
C9 C10 H10A 103.2 . . ?
C3 C10 H10A 78.3 7_575 . ?
C5 C10 H10A 106.6 7_575 . ?
Na1 C10 H10A 154.0 . . ?
C4 C10 H10B 47.6 7_575 . ?
O3 C10 H10B 74.6 7_575 . ?
O1 C10 H10B 116.5 . . ?
C9 C10 H10B 116.0 . . ?
C3 C10 H10B 103.8 7_575 . ?
C5 C10 H10B 112.2 7_575 . ?
Na1 C10 H10B 91.7 . . ?
H10A C10 H10B 108.2 . . ?

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 2.62 3.413(10) 141.7 3_646 yes
C10 H10A Br1 0.95 3.03 3.886(10) 150.4 5_666 yes
C6 H6B Br1 0.95 2.96 3.865(7) 159.0 4_566 yes
C3 H3A Br1 0.95 2.88 3.636(7) 137.4 8_665 yes

_refine_diff_density_max         2.623
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.165



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1951870'
loop_
_audit_author_name
_audit_author_address
'guo-jun yuan'
;nanjing xiaozhuang university
China
;
_audit_update_record             
;
2021-07-22 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' C10 H20 Br3 Na O5 Pb'
_chemical_formula_sum            'C10 H20 Br3 Na O5 Pb'
_chemical_formula_weight         690.17

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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.
;

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'

_cell_length_a                   7.8558(3)
_cell_length_b                   13.8616(5)
_cell_length_c                   16.5205(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1798.98(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7814
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      28.24

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.548
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    16.077
_shelx_estimated_absorpt_T_min   0.271
_shelx_estimated_absorpt_T_max   0.296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3200
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_source.type              microfocus
_diffrn_radiation_type           MoK\a
_diffrn_source.source            'Ius 2.0'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            17645
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.871
_diffrn_reflns_theta_max         28.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2313
_reflns_number_gt                1846
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00144(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2313
_refine_ls_number_parameters     158
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0546
_refine_ls_wR_factor_gt          0.0507
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.67528(2) 0.750000 0.74963(2) 0.02015(8) Uani 1 2 d S T P . .
Br1 Br 0.43420(4) 0.60395(2) 0.81443(2) 0.02824(11) Uani 1 1 d . . . . .
Br2 Br 0.42216(6) 0.750000 0.60598(3) 0.03029(14) Uani 1 2 d S T P . .
Na1 Na 0.5585(2) 0.750000 0.44083(12) 0.0243(4) Uani 1 2 d S T P . .
O1 O 0.4717(7) 0.6286(4) 0.3459(3) 0.0289(12) Uani 0.5 1 d . . P . .
O2 O 0.3350(7) 0.8070(4) 0.3531(4) 0.0308(14) Uani 0.5 1 d . . P . .
O3 O 0.5658(6) 0.9234(3) 0.4327(3) 0.0260(12) Uani 0.5 1 d . . P . .
O4 O 0.8534(7) 0.8045(4) 0.4268(3) 0.0290(12) Uani 0.5 1 d . . P . .
O5 O 0.7425(7) 0.6181(3) 0.4472(3) 0.0310(12) Uani 0.5 1 d . . P . .
C1 C 0.2987(12) 0.6449(8) 0.3315(6) 0.033(2) Uani 0.5 1 d . . P . .
H1A H 0.269180 0.601111 0.289066 0.040 Uiso 0.5 1 d R U P . .
H1B H 0.226110 0.632382 0.376576 0.040 Uiso 0.5 1 d R U P . .
C2 C 0.2779(8) 0.750000 0.2937(4) 0.0413(15) Uani 1 2 d S T P . .
H2A H 0.341492 0.761170 0.245444 0.050 Uiso 0.5 1 d R U P . .
H2B H 0.160693 0.762560 0.282884 0.050 Uiso 0.5 1 d R U P . .
C3 C 0.3662(12) 0.9025(6) 0.3225(5) 0.0309(19) Uani 0.5 1 d . . P . .
H3A H 0.265696 0.929124 0.298954 0.037 Uiso 0.5 1 d R U P . .
H3B H 0.452193 0.899306 0.281822 0.037 Uiso 0.5 1 d R U P . .
C4 C 0.4242(12) 0.9657(9) 0.3920(7) 0.031(2) Uani 0.5 1 d . . P . .
H4A H 0.454607 1.028338 0.372243 0.037 Uiso 0.5 1 d R U P . .
H4B H 0.334397 0.973215 0.430313 0.037 Uiso 0.5 1 d R U P . .
C5 C 0.731(3) 0.959(2) 0.4096(13) 0.021(4) Uani 0.5 1 d . . P . .
H5A H 0.738274 1.026119 0.422880 0.025 Uiso 0.5 1 d R U P . .
H5B H 0.742973 0.952138 0.352430 0.025 Uiso 0.5 1 d R U P . .
C6 C 0.8596(13) 0.9023(7) 0.4526(6) 0.030(2) Uani 0.5 1 d . . P . .
H6A H 0.968962 0.926224 0.437433 0.035 Uiso 0.5 1 d R U P . .
H6B H 0.847333 0.909094 0.509763 0.035 Uiso 0.5 1 d R U P . .
C7 C 0.9425(6) 0.750000 0.4786(4) 0.0410(15) Uani 1 2 d S T P . .
H7A H 0.905364 0.759500 0.532962 0.049 Uiso 0.5 1 d R U P . .
H7B H 1.059939 0.766940 0.474762 0.049 Uiso 0.5 1 d R U P . .
C8 C 0.9187(13) 0.6392(8) 0.4460(6) 0.037(2) Uani 0.5 1 d . . P . .
H8A H 0.974838 0.596713 0.482972 0.044 Uiso 0.5 1 d R U P . .
H8B H 0.968700 0.630454 0.393902 0.044 Uiso 0.5 1 d R U P . .
C9 C 0.692(3) 0.537(2) 0.3965(16) 0.036(6) Uani 0.5 1 d . . P . .
H9A H 0.721827 0.477880 0.423338 0.043 Uiso 0.5 1 d R U P . .
H9B H 0.754297 0.539801 0.346957 0.043 Uiso 0.5 1 d R U P . .
C10 C 0.5075(14) 0.5402(9) 0.3846(9) 0.041(3) Uani 0.5 1 d . . P . .
H10A H 0.487447 0.490694 0.345449 0.050 Uiso 0.5 1 d R U P . .
H10B H 0.439696 0.526823 0.431189 0.050 Uiso 0.5 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.9718(4) 7_575 ?
Pb1 Br1 2.9718(4) . ?
Pb1 Br1 3.0588(4) 4_566 ?
Pb1 Br1 3.0588(4) 6_657 ?
Pb1 Br2 3.0743(5) 6_657 ?
Pb1 Br2 3.0962(5) . ?
Br2 Na1 2.931(2) . ?
Na1 O5 2.333(5) . ?
Na1 O5 2.333(6) 7_575 ?
Na1 O1 2.399(6) . ?
Na1 O1 2.399(6) 7_575 ?
Na1 O3 2.408(5) . ?
Na1 O3 2.408(5) 7_575 ?
Na1 O2 2.410(6) . ?
Na1 O2 2.410(6) 7_575 ?
Na1 O4 2.448(6) . ?
Na1 O4 2.448(6) 7_575 ?
Na1 C10 3.079(13) . ?
O1 C3 1.011(9) 7_575 ?
O1 C1 1.398(10) . ?
O1 O2 1.402(7) 7_575 ?
O1 C10 1.410(14) . ?
O1 C4 1.557(12) 7_575 ?
O1 O3 1.766(7) 7_575 ?
O2 C1 0.808(9) 7_575 ?
O2 C2 1.337(7) . ?
O2 C3 1.438(9) . ?
O2 O2 1.581(12) 7_575 ?
O3 C10 1.046(14) 7_575 ?
O3 C9 1.28(3) 7_575 ?
O3 C4 1.426(12) . ?
O3 C5 1.44(2) . ?
O3 O5 1.522(7) 7_575 ?
O3 H10B 1.207(10) 7_575 ?
O4 C8 0.986(10) 7_575 ?
O4 C7 1.338(7) . ?
O4 C6 1.421(10) . ?
O4 O5 1.422(7) 7_575 ?
O4 O4 1.511(10) 7_575 ?
O5 C6 0.966(10) 7_575 ?
O5 C5 1.24(3) 7_575 ?
O5 C8 1.415(11) . ?
O5 C9 1.46(3) . ?
C1 C3 0.858(10) 7_575 ?
C1 C2 1.593(10) . ?
C1 H1A 0.9560 . ?
C1 H1B 0.9539 . ?
C2 H2A 0.9540 . ?
C2 H2B 0.9543 . ?
C2 H2A 0.9540 7_575 ?
C2 H2B 0.9543 7_575 ?
C3 C4 1.513(15) . ?
C3 C10 1.707(17) 7_575 ?
C3 H3A 0.9548 . ?
C3 H3B 0.9542 . ?
C4 C10 0.671(11) 7_575 ?
C4 H4A 0.9579 . ?
C4 H4B 0.9540 . ?
C4 H10B 0.67(2) 7_575 ?
C5 C9 0.38(4) 7_575 ?
C5 C6 1.46(2) . ?
C5 C10 1.80(3) 7_575 ?
C5 H5A 0.9584 . ?
C5 H5B 0.9539 . ?
C5 H9A 0.91(6) 7_575 ?
C6 C8 0.747(9) 7_575 ?
C6 C9 1.82(3) 7_575 ?
C6 H6A 0.9546 . ?
C6 H6B 0.9540 . ?
C7 C8 1.638(11) . ?
C7 C8 1.638(11) 7_575 ?
C7 H7A 0.9541 . ?
C7 H7B 0.9544 . ?
C7 H7A 0.9540 7_575 ?
C7 H7B 0.9544 7_575 ?
C8 H8A 0.9558 . ?
C8 H8B 0.9541 . ?
C9 C10 1.46(3) . ?
C9 H9A 0.9571 . ?
C9 H9B 0.9540 . ?
C10 H10A 0.9561 . ?
C10 H10B 0.9542 . ?

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 85.881(15) 7_575 . ?
Br1 Pb1 Br1 95.598(11) 7_575 4_566 ?
Br1 Pb1 Br1 177.900(11) . 4_566 ?
Br1 Pb1 Br1 177.899(11) 7_575 6_657 ?
Br1 Pb1 Br1 95.598(12) . 6_657 ?
Br1 Pb1 Br1 82.885(14) 4_566 6_657 ?
Br1 Pb1 Br2 97.037(11) 7_575 6_657 ?
Br1 Pb1 Br2 97.038(11) . 6_657 ?
Br1 Pb1 Br2 81.314(11) 4_566 6_657 ?
Br1 Pb1 Br2 81.315(11) 6_657 6_657 ?
Br1 Pb1 Br2 82.348(11) 7_575 . ?
Br1 Pb1 Br2 82.347(11) . . ?
Br1 Pb1 Br2 99.314(11) 4_566 . ?
Br1 Pb1 Br2 99.313(11) 6_657 . ?
Br2 Pb1 Br2 179.154(15) 6_657 . ?
Pb1 Br1 Pb1 81.270(9) . 6_557 ?
Na1 Br2 Pb1 162.32(4) . 6_557 ?
Na1 Br2 Pb1 118.61(4) . . ?
Pb1 Br2 Pb1 79.072(13) 6_557 . ?
O5 Na1 O5 103.2(3) . 7_575 ?
O5 Na1 O1 69.84(18) . . ?
O5 Na1 O1 139.03(19) 7_575 . ?
O5 Na1 O1 139.03(19) . 7_575 ?
O5 Na1 O1 69.84(18) 7_575 7_575 ?
O1 Na1 O1 89.1(2) . 7_575 ?
O5 Na1 O3 140.36(19) . . ?
O5 Na1 O3 37.39(18) 7_575 . ?
O1 Na1 O3 132.11(19) . . ?
O1 Na1 O3 43.12(17) 7_575 . ?
O5 Na1 O3 37.39(18) . 7_575 ?
O5 Na1 O3 140.36(19) 7_575 7_575 ?
O1 Na1 O3 43.11(17) . 7_575 ?
O1 Na1 O3 132.11(19) 7_575 7_575 ?
O3 Na1 O3 173.0(3) . 7_575 ?
O5 Na1 O2 137.3(2) . . ?
O5 Na1 O2 102.8(2) 7_575 . ?
O1 Na1 O2 68.29(19) . . ?
O1 Na1 O2 33.90(18) 7_575 . ?
O3 Na1 O2 69.90(19) . . ?
O3 Na1 O2 108.1(2) 7_575 . ?
O5 Na1 O2 102.8(2) . 7_575 ?
O5 Na1 O2 137.3(2) 7_575 7_575 ?
O1 Na1 O2 33.90(18) . 7_575 ?
O1 Na1 O2 68.29(19) 7_575 7_575 ?
O3 Na1 O2 108.1(2) . 7_575 ?
O3 Na1 O2 69.90(19) 7_575 7_575 ?
O2 Na1 O2 38.3(3) . 7_575 ?
O5 Na1 O4 70.11(19) . . ?
O5 Na1 O4 34.51(17) 7_575 . ?
O1 Na1 O4 115.07(19) . . ?
O1 Na1 O4 89.46(18) 7_575 . ?
O3 Na1 O4 70.37(17) . . ?
O3 Na1 O4 106.29(17) 7_575 . ?
O2 Na1 O4 122.12(18) . . ?
O2 Na1 O4 137.2(2) 7_575 . ?
O5 Na1 O4 34.51(17) . 7_575 ?
O5 Na1 O4 70.11(19) 7_575 7_575 ?
O1 Na1 O4 89.46(18) . 7_575 ?
O1 Na1 O4 115.07(19) 7_575 7_575 ?
O3 Na1 O4 106.29(17) . 7_575 ?
O3 Na1 O4 70.37(17) 7_575 7_575 ?
O2 Na1 O4 137.2(2) . 7_575 ?
O2 Na1 O4 122.12(18) 7_575 7_575 ?
O4 Na1 O4 36.0(2) . 7_575 ?
O5 Na1 Br2 100.64(14) . . ?
O5 Na1 Br2 100.65(14) 7_575 . ?
O1 Na1 Br2 120.30(13) . . ?
O1 Na1 Br2 120.30(13) 7_575 . ?
O3 Na1 Br2 93.47(13) . . ?
O3 Na1 Br2 93.47(13) 7_575 . ?
O2 Na1 Br2 107.06(15) . . ?
O2 Na1 Br2 107.06(15) 7_575 . ?
O4 Na1 Br2 115.70(15) . . ?
O4 Na1 Br2 115.71(15) 7_575 . ?
O5 Na1 C10 49.7(3) . . ?
O5 Na1 C10 146.5(2) 7_575 . ?
O1 Na1 C10 26.3(3) . . ?
O1 Na1 C10 115.4(3) 7_575 . ?
O3 Na1 C10 158.3(3) . . ?
O3 Na1 C10 17.0(3) 7_575 . ?
O2 Na1 C10 91.9(3) . . ?
O2 Na1 C10 54.1(3) 7_575 . ?
O4 Na1 C10 112.7(2) . . ?
O4 Na1 C10 78.6(2) 7_575 . ?
Br2 Na1 C10 103.5(2) . . ?
C3 O1 C1 37.5(6) 7_575 . ?
C3 O1 O2 71.1(6) 7_575 7_575 ?
C1 O1 O2 33.5(4) . 7_575 ?
C3 O1 C10 88.1(8) 7_575 . ?
C1 O1 C10 114.3(7) . . ?
O2 O1 C10 131.9(7) 7_575 . ?
C3 O1 C4 68.4(7) 7_575 7_575 ?
C1 O1 C4 89.2(6) . 7_575 ?
O2 O1 C4 108.0(6) 7_575 7_575 ?
C10 O1 C4 25.5(5) . 7_575 ?
C3 O1 O3 118.6(6) 7_575 7_575 ?
C1 O1 O3 127.6(5) . 7_575 ?
O2 O1 O3 120.7(5) 7_575 7_575 ?
C10 O1 O3 36.3(6) . 7_575 ?
C4 O1 O3 50.3(5) 7_575 7_575 ?
C3 O1 Na1 141.4(7) 7_575 . ?
C1 O1 Na1 105.9(6) . . ?
O2 O1 Na1 73.5(4) 7_575 . ?
C10 O1 Na1 104.9(7) . . ?
C4 O1 Na1 109.7(6) 7_575 . ?
O3 O1 Na1 68.7(2) 7_575 . ?
C1 O2 C2 92.6(10) 7_575 . ?
C1 O2 O1 73.0(9) 7_575 7_575 ?
C2 O2 O1 124.8(6) . 7_575 ?
C1 O2 C3 31.3(8) 7_575 . ?
C2 O2 C3 110.1(6) . . ?
O1 O2 C3 41.7(4) 7_575 . ?
C1 O2 O2 145.6(9) 7_575 7_575 ?
C2 O2 O2 53.8(3) . 7_575 ?
O1 O2 O2 129.6(3) 7_575 7_575 ?
C3 O2 O2 157.0(4) . 7_575 ?
C1 O2 Na1 142.5(10) 7_575 . ?
C2 O2 Na1 119.4(4) . . ?
O1 O2 Na1 72.6(3) 7_575 . ?
C3 O2 Na1 112.9(5) . . ?
O2 O2 Na1 70.86(14) 7_575 . ?
C10 O3 C9 77.1(13) 7_575 7_575 ?
C10 O3 C4 26.2(8) 7_575 . ?
C9 O3 C4 101.9(12) 7_575 . ?
C10 O3 C5 91.6(12) 7_575 . ?
C9 O3 C5 14.6(18) 7_575 . ?
C4 O3 C5 115.9(11) . . ?
C10 O3 O5 134.5(8) 7_575 7_575 ?
C9 O3 O5 62.0(12) 7_575 7_575 ?
C4 O3 O5 160.2(6) . 7_575 ?
C5 O3 O5 49.4(10) . 7_575 ?
C10 O3 O1 53.0(8) 7_575 7_575 ?
C9 O3 O1 96.9(12) 7_575 7_575 ?
C4 O3 O1 57.2(5) . 7_575 ?
C5 O3 O1 107.5(10) . 7_575 ?
O5 O3 O1 110.8(4) 7_575 7_575 ?
C10 O3 Na1 120.9(8) 7_575 . ?
C9 O3 Na1 118.3(13) 7_575 . ?
C4 O3 Na1 114.7(6) . . ?
C5 O3 Na1 112.2(12) . . ?
O5 O3 Na1 68.6(3) 7_575 . ?
O1 O3 Na1 68.2(2) 7_575 . ?
C10 O3 H10B 49.5(5) 7_575 7_575 ?
C9 O3 H10B 112.3(14) 7_575 7_575 ?
C4 O3 H10B 27.8(10) . 7_575 ?
C5 O3 H10B 122.6(13) . 7_575 ?
O5 O3 H10B 165.4(8) 7_575 7_575 ?
O1 O3 H10B 82.7(7) 7_575 7_575 ?
Na1 O3 H10B 123.5(7) . 7_575 ?
C8 O4 C7 88.3(8) 7_575 . ?
C8 O4 C6 29.7(7) 7_575 . ?
C7 O4 C6 109.3(6) . . ?
C8 O4 O5 69.3(7) 7_575 7_575 ?
C7 O4 O5 126.6(5) . 7_575 ?
C6 O4 O5 39.7(4) . 7_575 ?
C8 O4 O4 142.3(7) 7_575 7_575 ?
C7 O4 O4 55.6(3) . 7_575 ?
C6 O4 O4 162.5(5) . 7_575 ?
O5 O4 O4 139.0(3) 7_575 7_575 ?
C8 O4 Na1 134.9(7) 7_575 . ?
C7 O4 Na1 105.1(4) . . ?
C6 O4 Na1 107.4(5) . . ?
O5 O4 Na1 68.3(3) 7_575 . ?
O4 O4 Na1 72.02(12) 7_575 . ?
C6 O5 C5 82.2(13) 7_575 7_575 ?
C6 O5 C8 29.6(7) 7_575 . ?
C5 O5 C8 104.1(12) 7_575 . ?
C6 O5 O4 70.1(6) 7_575 7_575 ?
C5 O5 O4 125.3(13) 7_575 7_575 ?
C8 O5 O4 40.7(4) . 7_575 ?
C6 O5 C9 94.9(12) 7_575 . ?
C5 O5 C9 13.1(19) 7_575 . ?
C8 O5 C9 114.7(12) . . ?
O4 O5 C9 127.9(12) 7_575 . ?
C6 O5 O3 140.6(8) 7_575 7_575 ?
C5 O5 O3 61.8(11) 7_575 7_575 ?
C8 O5 O3 165.6(6) . 7_575 ?
O4 O5 O3 143.8(5) 7_575 7_575 ?
C9 O5 O3 51.0(11) . 7_575 ?
C6 O5 Na1 145.4(7) 7_575 . ?
C5 O5 Na1 127.4(11) 7_575 . ?
C8 O5 Na1 116.3(5) . . ?
O4 O5 Na1 77.2(3) 7_575 . ?
C9 O5 Na1 114.4(10) . . ?
O3 O5 Na1 74.0(3) 7_575 . ?
O2 C1 C3 119.4(15) 7_575 7_575 ?
O2 C1 O1 73.5(9) 7_575 . ?
C3 C1 O1 45.9(8) 7_575 . ?
O2 C1 C2 57.0(8) 7_575 . ?
C3 C1 C2 134.2(12) 7_575 . ?
O1 C1 C2 108.3(7) . . ?
O2 C1 Na1 28.4(8) 7_575 . ?
C3 C1 Na1 93.1(10) 7_575 . ?
O1 C1 Na1 48.3(4) . . ?
C2 C1 Na1 82.3(5) . . ?
O2 C1 H1A 159.0 7_575 . ?
C3 C1 H1A 62.4 7_575 . ?
O1 C1 H1A 105.0 . . ?
C2 C1 H1A 105.6 . . ?
Na1 C1 H1A 152.7 . . ?
O2 C1 H1B 90.9 7_575 . ?
C3 C1 H1B 111.4 7_575 . ?
O1 C1 H1B 114.8 . . ?
C2 C1 H1B 114.2 . . ?
Na1 C1 H1B 91.4 . . ?
H1A C1 H1B 108.2 . . ?
O2 C2 O2 72.5(7) 7_575 . ?
O2 C2 C1 102.6(7) 7_575 7_575 ?
O2 C2 C1 30.4(4) . 7_575 ?
O2 C2 C1 30.4(4) 7_575 . ?
O2 C2 C1 102.6(7) . . ?
C1 C2 C1 132.2(10) 7_575 . ?
O2 C2 H2A 122.3 7_575 . ?
O2 C2 H2A 110.0 . . ?
C1 C2 H2A 97.2 7_575 . ?
C1 C2 H2A 115.0 . . ?
O2 C2 H2B 124.7 7_575 . ?
O2 C2 H2B 110.7 . . ?
C1 C2 H2B 90.3 7_575 . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.6 . . ?
O2 C2 H2A 110.0(4) 7_575 7_575 ?
O2 C2 H2A 122.3(4) . 7_575 ?
C1 C2 H2A 115.0(5) 7_575 7_575 ?
C1 C2 H2A 97.2(5) . 7_575 ?
H2A C2 H2A 18.7 . 7_575 ?
H2B C2 H2A 112.2 . 7_575 ?
O2 C2 H2B 110.7(3) 7_575 7_575 ?
O2 C2 H2B 124.7(4) . 7_575 ?
C1 C2 H2B 109.8(4) 7_575 7_575 ?
C1 C2 H2B 90.3(4) . 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 96.5(11) 7_575 7_575 ?
C1 C3 O2 29.3(8) 7_575 . ?
O1 C3 O2 67.2(6) 7_575 . ?
C1 C3 C4 119.9(12) 7_575 . ?
O1 C3 C4 73.2(7) 7_575 . ?
O2 C3 C4 108.5(8) . . ?
C1 C3 C10 130.9(12) 7_575 7_575 ?
O1 C3 C10 55.7(6) 7_575 7_575 ?
O2 C3 C10 109.2(7) . 7_575 ?
C4 C3 C10 23.0(4) . 7_575 ?
C1 C3 H3A 81.7 7_575 . ?
O1 C3 H3A 177.2 7_575 . ?
O2 C3 H3A 110.9 . . ?
C4 C3 H3A 109.6 . . ?
C10 C3 H3A 127.1 7_575 . ?
C1 C3 H3B 121.6 7_575 . ?
O1 C3 H3B 70.7 7_575 . ?
O2 C3 H3B 109.0 . . ?
C4 C3 H3B 110.4 . . ?
C10 C3 H3B 89.2 7_575 . ?
H3A C3 H3B 108.4 . . ?
C1 C3 H1A 63.9(8) 7_575 7_575 ?
O1 C3 H1A 149.7(11) 7_575 7_575 ?
O2 C3 H1A 91.1(7) . 7_575 ?
C4 C3 H1A 135.9(11) . 7_575 ?
C10 C3 H1A 154.5(10) 7_575 7_575 ?
H3A C3 H1A 27.5 . 7_575 ?
H3B C3 H1A 99.0 . 7_575 ?
C10 C4 O3 43.5(19) 7_575 . ?
C10 C4 C3 95(2) 7_575 . ?
O3 C4 C3 110.8(8) . . ?
C10 C4 O1 64.9(18) 7_575 7_575 ?
O3 C4 O1 72.5(6) . 7_575 ?
C3 C4 O1 38.4(4) . 7_575 ?
C10 C4 H4A 78.8 7_575 . ?
O3 C4 H4A 109.8 . . ?
C3 C4 H4A 110.0 . . ?
O1 C4 H4A 122.3 7_575 . ?
C10 C4 H4B 148.8 7_575 . ?
O3 C4 H4B 107.9 . . ?
C3 C4 H4B 110.1 . . ?
O1 C4 H4B 126.4 7_575 . ?
H4A C4 H4B 108.1 . . ?
C10 C4 H10B 91(3) 7_575 7_575 ?
O3 C4 H10B 57.5(12) . 7_575 ?
C3 C4 H10B 152(3) . 7_575 ?
O1 C4 H10B 124(2) 7_575 7_575 ?
H4A C4 H10B 98.2 . 7_575 ?
H4B C4 H10B 58.2 . 7_575 ?
C9 C5 O5 119(9) 7_575 7_575 ?
C9 C5 O3 59(7) 7_575 . ?
O5 C5 O3 68.8(12) 7_575 . ?
C9 C5 C6 157(10) 7_575 . ?
O5 C5 C6 40.8(9) 7_575 . ?
O3 C5 C6 108.1(16) . . ?
C9 C5 C10 24(7) 7_575 7_575 ?
O5 C5 C10 101.1(15) 7_575 7_575 ?
O3 C5 C10 35.5(7) . 7_575 ?
C6 C5 C10 141.9(18) . 7_575 ?
C9 C5 H5A 91.5 7_575 . ?
O5 C5 H5A 135.9 7_575 . ?
O3 C5 H5A 109.1 . . ?
C6 C5 H5A 111.6 . . ?
C10 C5 H5A 96.0 7_575 . ?
C9 C5 H5B 61.9 7_575 . ?
O5 C5 H5B 113.8 7_575 . ?
O3 C5 H5B 108.6 . . ?
C6 C5 H5B 111.0 . . ?
C10 C5 H5B 82.6 7_575 . ?
H5A C5 H5B 108.5 . . ?
C9 C5 H9A 86(9) 7_575 7_575 ?
O5 C5 H9A 135(4) 7_575 7_575 ?
O3 C5 H9A 101(3) . 7_575 ?
C6 C5 H9A 117(3) . 7_575 ?
C10 C5 H9A 89(3) 7_575 7_575 ?
H5A C5 H9A 8.1 . 7_575 ?
H5B C5 H9A 110.5 . 7_575 ?
C8 C6 O5 110.7(17) 7_575 7_575 ?
C8 C6 O4 40.9(12) 7_575 . ?
O5 C6 O4 70.2(7) 7_575 . ?
C8 C6 C5 140.5(19) 7_575 . ?
O5 C6 C5 56.9(11) 7_575 . ?
O4 C6 C5 110.1(13) . . ?
C8 C6 C9 137.2(18) 7_575 7_575 ?
O5 C6 C9 53.1(10) 7_575 7_575 ?
O4 C6 C9 105.5(11) . 7_575 ?
C5 C6 C9 5(2) . 7_575 ?
C8 C6 H6A 70.7 7_575 . ?
O5 C6 H6A 159.1 7_575 . ?
O4 C6 H6A 106.5 . . ?
C5 C6 H6A 107.9 . . ?
C9 C6 H6A 110.8 7_575 . ?
C8 C6 H6B 106.4 7_575 . ?
O5 C6 H6B 91.4 7_575 . ?
O4 C6 H6B 112.8 . . ?
C5 C6 H6B 111.0 . . ?
C9 C6 H6B 112.7 7_575 . ?
H6A C6 H6B 108.4 . . ?
O4 C7 O4 68.8(6) . 7_575 ?
O4 C7 C8 105.1(6) . . ?
O4 C7 C8 37.0(4) 7_575 . ?
O4 C7 C8 37.0(4) . 7_575 ?
O4 C7 C8 105.1(6) 7_575 7_575 ?
C8 C7 C8 139.4(9) . 7_575 ?
O4 C7 Na1 50.1(3) . . ?
O4 C7 Na1 50.1(3) 7_575 . ?
C8 C7 Na1 79.8(4) . . ?
C8 C7 Na1 79.8(4) 7_575 . ?
O4 C7 H7A 111.3 . . ?
O4 C7 H7A 121.3 7_575 . ?
C8 C7 H7A 113.8 . . ?
C8 C7 H7A 98.3 7_575 . ?
Na1 C7 H7A 83.8 . . ?
O4 C7 H7B 108.9 . . ?
O4 C7 H7B 127.1 7_575 . ?
C8 C7 H7B 108.6 . . ?
C8 C7 H7B 81.8 7_575 . ?
Na1 C7 H7B 159.0 . . ?
H7A C7 H7B 108.9 . . ?
O4 C7 H7A 121.3(4) . 7_575 ?
O4 C7 H7A 111.3(4) 7_575 7_575 ?
C8 C7 H7A 98.3(4) . 7_575 ?
C8 C7 H7A 113.8(4) 7_575 7_575 ?
Na1 C7 H7A 83.77(13) . 7_575 ?
H7A C7 H7A 15.9 . 7_575 ?
H7B C7 H7A 113.0 . 7_575 ?
O4 C7 H7B 127.1(3) . 7_575 ?
O4 C7 H7B 108.9(3) 7_575 7_575 ?
C8 C7 H7B 81.8(4) . 7_575 ?
C8 C7 H7B 108.6(4) 7_575 7_575 ?
Na1 C7 H7B 159.03(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 109.4(17) 7_575 7_575 ?
C6 C8 O5 39.7(11) 7_575 . ?
O4 C8 O5 70.1(7) 7_575 . ?
C6 C8 C7 138.1(16) 7_575 . ?
O4 C8 C7 54.7(7) 7_575 . ?
O5 C8 C7 107.5(7) . . ?
C6 C8 H8A 73.8 7_575 . ?
O4 C8 H8A 158.8 7_575 . ?
O5 C8 H8A 108.4 . . ?
C7 C8 H8A 108.4 . . ?
C6 C8 H8B 106.8 7_575 . ?
O4 C8 H8B 91.4 7_575 . ?
O5 C8 H8B 112.9 . . ?
C7 C8 H8B 111.6 . . ?
H8A C8 H8B 108.0 . . ?
C6 C8 H6A 64.4(11) 7_575 7_575 ?
O4 C8 H6A 151.4(16) 7_575 7_575 ?
O5 C8 H6A 101.6(8) . 7_575 ?
C7 C8 H6A 148.5(11) . 7_575 ?
H8A C8 H6A 49.4 . 7_575 ?
H8B C8 H6A 66.0 . 7_575 ?
C5 C9 O3 107(8) 7_575 7_575 ?
C5 C9 O5 48(8) 7_575 . ?
O3 C9 O5 67.0(14) 7_575 . ?
C5 C9 C10 150(9) 7_575 . ?
O3 C9 C10 44.1(10) 7_575 . ?
O5 C9 C10 109(2) . . ?
C5 C9 C6 19(8) 7_575 7_575 ?
O3 C9 C6 97.0(17) 7_575 7_575 ?
O5 C9 C6 32.0(6) . 7_575 ?
C10 C9 C6 140(2) . 7_575 ?
C5 C9 H9A 71.0 7_575 . ?
O3 C9 H9A 109.8 7_575 . ?
O5 C9 H9A 109.1 . . ?
C10 C9 H9A 109.3 . . ?
C6 C9 H9A 89.1 7_575 . ?
C5 C9 H9B 94.2 7_575 . ?
O3 C9 H9B 140.9 7_575 . ?
O5 C9 H9B 108.6 . . ?
C10 C9 H9B 113.0 . . ?
C6 C9 H9B 92.7 7_575 . ?
H9A C9 H9B 108.1 . . ?
C5 C9 H5B 95(9) 7_575 7_575 ?
O3 C9 H5B 133(4) 7_575 7_575 ?
O5 C9 H5B 103(4) . 7_575 ?
C10 C9 H5B 110(3) . 7_575 ?
C6 C9 H5B 91(3) 7_575 7_575 ?
H9A C9 H5B 116.1 . 7_575 ?
H9B C9 H5B 8.2 . 7_575 ?
C4 C10 O3 110(3) 7_575 7_575 ?
C4 C10 O1 90(2) 7_575 . ?
O3 C10 O1 90.7(9) 7_575 . ?
C4 C10 C9 160(3) 7_575 . ?
O3 C10 C9 58.7(12) 7_575 . ?
O1 C10 C9 106.7(14) . . ?
C4 C10 C3 62.0(19) 7_575 7_575 ?
O3 C10 C3 121.1(11) 7_575 7_575 ?
O1 C10 C3 36.3(5) . 7_575 ?
C9 C10 C3 137.7(14) . 7_575 ?
C4 C10 C5 155(3) 7_575 7_575 ?
O3 C10 C5 52.9(9) 7_575 7_575 ?
O1 C10 C5 107.0(11) . 7_575 ?
C9 C10 C5 6.0(18) . 7_575 ?
C3 C10 C5 140.1(12) 7_575 7_575 ?
C4 C10 Na1 101(2) 7_575 . ?
O3 C10 Na1 42.2(6) 7_575 . ?
O1 C10 Na1 48.9(5) . . ?
C9 C10 Na1 82.1(13) . . ?
C3 C10 Na1 80.0(5) 7_575 . ?
C5 C10 Na1 78.3(10) 7_575 . ?
C4 C10 H10A 82.8 7_575 . ?
O3 C10 H10A 158.7 7_575 . ?
O1 C10 H10A 106.5 . . ?
C9 C10 H10A 103.3 . . ?
C3 C10 H10A 79.6 7_575 . ?
C5 C10 H10A 108.7 7_575 . ?
Na1 C10 H10A 154.6 . . ?
C4 C10 H10B 44.4 7_575 . ?
O3 C10 H10B 74.1 7_575 . ?
O1 C10 H10B 115.0 . . ?
C9 C10 H10B 116.0 . . ?
C3 C10 H10B 102.2 7_575 . ?
C5 C10 H10B 111.1 7_575 . ?
Na1 C10 H10B 90.7 . . ?
H10A C10 H10B 108.3 . . ?

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 2.67 3.473(14) 142.5 3_646 yes
C10 H10A Br1 0.96 3.01 3.875(15) 150.7 5_666 yes
C6 H6B Br1 0.95 2.99 3.894(10) 158.9 4_566 yes
C3 H3A Br1 0.95 2.90 3.658(8) 137.3 8_665 yes

_refine_diff_density_max         1.760
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.180



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 2098325'
loop_
_audit_author_name
_audit_author_address
'guo-jun yuan'
;nanjing xiaozhuang university
China
;
_audit_update_record             
;
2021-07-22 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H20 Br3 Na O5 Pb'
_chemical_formula_sum            'C10 H20 Br3 Na O5 Pb'
_chemical_formula_weight         690.17

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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.
;

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'

_cell_length_a                   7.9139(3)
_cell_length_b                   13.9195(6)
_cell_length_c                   16.6734(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1836.70(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    315(2)
_cell_measurement_reflns_used    6251
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.496
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    15.747
_shelx_estimated_absorpt_T_min   0.276
_shelx_estimated_absorpt_T_max   0.302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2939
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      315(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_source.type              microfocus
_diffrn_radiation_type           MoK\a
_diffrn_source.source            'Ius 2.0'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            17513
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.443
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2184
_reflns_number_gt                1578
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0155P)²+0.8442P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00116(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2184
_refine_ls_number_parameters     158
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0494
_refine_ls_wR_factor_gt          0.0444
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.67063(2) 0.750000 0.74969(2) 0.03693(10) Uani 1 2 d S T P . .
Br1 Br 0.42837(5) 0.60479(3) 0.81374(3) 0.04933(14) Uani 1 1 d . . . . .
Br2 Br 0.42368(8) 0.750000 0.60712(4) 0.05392(18) Uani 1 2 d S T P . .
Na1 Na 0.5617(3) 0.750000 0.44359(15) 0.0461(6) Uani 1 2 d S T P . .
O1 O 0.4779(11) 0.6269(5) 0.3483(5) 0.072(2) Uani 0.5 1 d . . P . .
O2 O 0.3449(12) 0.8049(6) 0.3523(6) 0.074(3) Uani 0.5 1 d . . P . .
O3 O 0.5774(10) 0.9197(5) 0.4298(4) 0.0605(19) Uani 0.5 1 d . . P . .
O4 O 0.8542(9) 0.7995(5) 0.4272(4) 0.0548(17) Uani 0.5 1 d . . P . .
O5 O 0.7437(11) 0.6152(5) 0.4484(4) 0.0596(19) Uani 0.5 1 d . . P . .
C1 C 0.311(3) 0.633(2) 0.3443(19) 0.134(11) Uani 0.5 1 d . . P . .
H1A H 0.281644 0.589671 0.301832 0.161 Uiso 0.5 1 d R U P . .
H1B H 0.238574 0.620941 0.389341 0.161 Uiso 0.5 1 d R U P . .
C2 C 0.2890(10) 0.750000 0.2958(6) 0.079(2) Uani 1 2 d S T P . .
H2A H 0.352588 0.761170 0.247452 0.094 Uiso 0.5 1 d R U P . .
H2B H 0.171787 0.762560 0.284892 0.094 Uiso 0.5 1 d R U P . .
C3 C 0.365(3) 0.8894(17) 0.3192(10) 0.079(7) Uani 0.5 1 d . . P . .
H3A H 0.264773 0.915951 0.295606 0.095 Uiso 0.5 1 d R U P . .
H3B H 0.451273 0.886131 0.278476 0.095 Uiso 0.5 1 d R U P . .
C4 C 0.4321(19) 0.9606(10) 0.3885(10) 0.069(4) Uani 0.5 1 d . . P . .
H4A H 0.462521 1.023213 0.368800 0.083 Uiso 0.5 1 d R U P . .
H4B H 0.342312 0.968093 0.426870 0.083 Uiso 0.5 1 d R U P . .
C5 C 0.720(3) 0.959(2) 0.406(2) 0.080(11) Uani 0.5 1 d . U P . .
H5A H 0.727883 1.026228 0.419678 0.096 Uiso 0.5 1 d R U P . .
H5B H 0.732583 0.952249 0.349227 0.096 Uiso 0.5 1 d R U P . .
C6 C 0.861(2) 0.8976(13) 0.4531(12) 0.056(4) Uani 0.5 1 d . . P . .
H6A H 0.970709 0.921577 0.437935 0.067 Uiso 0.5 1 d R U P . .
H6B H 0.849079 0.904445 0.510264 0.067 Uiso 0.5 1 d R U P . .
C7 C 0.9432(10) 0.750000 0.4789(6) 0.088(3) Uani 1 2 d S T P . .
H7A H 0.906112 0.759500 0.533306 0.106 Uiso 0.5 1 d R U P . .
H7B H 1.060680 0.766940 0.475101 0.106 Uiso 0.5 1 d R U P . .
C8 C 0.920(2) 0.6384(14) 0.4457(13) 0.077(6) Uani 0.5 1 d . . P . .
H8A H 0.975797 0.595906 0.482674 0.092 Uiso 0.5 1 d R U P . .
H8B H 0.969658 0.629647 0.393602 0.092 Uiso 0.5 1 d R U P . .
C9 C 0.711(4) 0.5386(16) 0.4010(16) 0.085(13) Uani 0.5 1 d . . P . .
H9A H 0.740614 0.479733 0.427821 0.102 Uiso 0.5 1 d R U P . .
H9B H 0.773084 0.541651 0.351439 0.102 Uiso 0.5 1 d R U P . .
C10 C 0.5136(19) 0.5418(16) 0.3882(14) 0.074(6) Uani 0.5 1 d . U P . .
H10A H 0.493563 0.492282 0.349070 0.089 Uiso 0.5 1 d R U P . .
H10B H 0.445813 0.528409 0.434809 0.089 Uiso 0.5 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.9835(4) . ?
Pb1 Br1 2.9835(4) 7_575 ?
Pb1 Br1 3.0601(4) 4_566 ?
Pb1 Br1 3.0602(4) 6_657 ?
Pb1 Br2 3.0774(7) . ?
Pb1 Br2 3.1162(7) 6_657 ?
Br2 Na1 2.937(2) . ?
Na1 O5 2.367(7) 7_575 ?
Na1 O5 2.367(7) . ?
Na1 O3 2.377(7) 7_575 ?
Na1 O3 2.377(7) . ?
Na1 O2 2.417(9) . ?
Na1 O2 2.417(9) 7_575 ?
Na1 O1 2.429(9) . ?
Na1 O1 2.429(9) 7_575 ?
Na1 O4 2.430(7) . ?
Na1 O4 2.430(7) 7_575 ?
Na1 C1 3.05(3) 7_575 ?
O1 C3 1.040(19) 7_575 ?
O1 C1 1.32(3) . ?
O1 C10 1.39(2) . ?
O1 O2 1.419(12) 7_575 ?
O1 C4 1.436(17) 7_575 ?
O1 O3 1.699(11) 7_575 ?
O2 C1 0.91(3) 7_575 ?
O2 C2 1.292(10) . ?
O2 C3 1.31(2) . ?
O2 O2 1.528(16) 7_575 ?
O3 C10 1.01(2) 7_575 ?
O3 C9 1.30(3) 7_575 ?
O3 C5 1.32(3) . ?
O3 O5 1.437(12) 7_575 ?
O3 C4 1.455(16) . ?
O3 H10B 1.270(17) 7_575 ?
O4 C8 1.05(2) 7_575 ?
O4 C7 1.310(9) . ?
O4 O4 1.379(14) 7_575 ?
O4 C6 1.433(19) . ?
O4 O5 1.516(10) 7_575 ?
O5 C6 0.951(16) 7_575 ?
O5 C5 1.26(3) 7_575 ?
O5 C9 1.35(3) . ?
O5 C8 1.430(17) . ?
C1 C3 0.68(3) 7_575 ?
C1 C4 1.78(4) 7_575 ?
C1 C2 1.82(4) . ?
C1 H1A 0.9628 . ?
C1 H1B 0.9619 . ?
C2 H2A 0.9622 . ?
C2 H2B 0.9613 . ?
C2 H2A 0.9622 7_575 ?
C2 H2B 0.9613 7_575 ?
C3 C4 1.61(3) . ?
C3 C10 1.90(3) 7_575 ?
C3 H3A 0.9617 . ?
C3 H3B 0.9621 . ?
C4 C10 0.65(2) 7_575 ?
C4 H4A 0.9626 . ?
C4 H4B 0.9618 . ?
C4 H10B 0.79(4) 7_575 ?
C5 C9 0.12(7) 7_575 ?
C5 C6 1.61(4) . ?
C5 C10 1.66(3) 7_575 ?
C5 H5A 0.9626 . ?
C5 H5B 0.9627 . ?
C5 H9A 0.94(5) 7_575 ?
C5 H9B 1.01(6) 7_575 ?
C6 C8 0.693(16) 7_575 ?
C6 C9 1.72(4) 7_575 ?
C6 H6A 0.9615 . ?
C6 H6B 0.9628 . ?
C7 C8 1.66(2) 7_575 ?
C7 C8 1.66(2) . ?
C7 H7A 0.9627 . ?
C7 H7B 0.9612 . ?
C7 H7A 0.9626 7_575 ?
C7 H7B 0.9613 7_575 ?
C8 H8A 0.9625 . ?
C8 H8B 0.9625 . ?
C9 C10 1.58(4) . ?
C9 H9A 0.9623 . ?
C9 H9B 0.9623 . ?
C10 H10A 0.9624 . ?
C10 H10B 0.9623 . ?

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 85.293(17) . 7_575 ?
Br1 Pb1 Br1 178.177(13) . 4_566 ?
Br1 Pb1 Br1 96.001(14) 7_575 4_566 ?
Br1 Pb1 Br1 96.001(14) . 6_657 ?
Br1 Pb1 Br1 178.176(13) 7_575 6_657 ?
Br1 Pb1 Br1 82.677(17) 4_566 6_657 ?
Br1 Pb1 Br2 82.437(13) . . ?
Br1 Pb1 Br2 82.438(13) 7_575 . ?
Br1 Pb1 Br2 98.994(14) 4_566 . ?
Br1 Pb1 Br2 98.994(14) 6_657 . ?
Br1 Pb1 Br2 97.976(15) . 6_657 ?
Br1 Pb1 Br2 97.976(15) 7_575 6_657 ?
Br1 Pb1 Br2 80.585(13) 4_566 6_657 ?
Br1 Pb1 Br2 80.585(13) 6_657 6_657 ?
Br2 Pb1 Br2 179.43(2) . 6_657 ?
Pb1 Br1 Pb1 81.788(10) . 6_557 ?
Na1 Br2 Pb1 118.74(5) . . ?
Na1 Br2 Pb1 161.84(5) . 6_557 ?
Pb1 Br2 Pb1 79.414(16) . 6_557 ?
O5 Na1 O5 104.9(5) 7_575 . ?
O5 Na1 O3 139.4(3) 7_575 7_575 ?
O5 Na1 O3 35.3(3) . 7_575 ?
O5 Na1 O3 35.3(3) 7_575 . ?
O5 Na1 O3 139.4(3) . . ?
O3 Na1 O3 167.4(4) 7_575 . ?
O5 Na1 O2 101.7(3) 7_575 . ?
O5 Na1 O2 134.7(3) . . ?
O3 Na1 O2 106.9(3) 7_575 . ?
O3 Na1 O2 70.2(3) . . ?
O5 Na1 O2 134.7(3) 7_575 7_575 ?
O5 Na1 O2 101.7(3) . 7_575 ?
O3 Na1 O2 70.2(3) 7_575 7_575 ?
O3 Na1 O2 106.9(3) . 7_575 ?
O2 Na1 O2 36.9(4) . 7_575 ?
O5 Na1 O1 138.4(3) 7_575 . ?
O5 Na1 O1 68.2(3) . . ?
O3 Na1 O1 41.4(3) 7_575 . ?
O3 Na1 O1 130.7(3) . . ?
O2 Na1 O1 67.5(3) . . ?
O2 Na1 O1 34.1(3) 7_575 . ?
O5 Na1 O1 68.2(3) 7_575 7_575 ?
O5 Na1 O1 138.4(3) . 7_575 ?
O3 Na1 O1 130.7(3) 7_575 7_575 ?
O3 Na1 O1 41.4(3) . 7_575 ?
O2 Na1 O1 34.1(3) . 7_575 ?
O2 Na1 O1 67.5(3) 7_575 7_575 ?
O1 Na1 O1 89.7(4) . 7_575 ?
O5 Na1 O4 36.8(3) 7_575 . ?
O5 Na1 O4 69.5(3) . . ?
O3 Na1 O4 102.8(3) 7_575 . ?
O3 Na1 O4 70.0(3) . . ?
O2 Na1 O4 121.0(3) . . ?
O2 Na1 O4 134.0(3) 7_575 . ?
O1 Na1 O4 112.7(3) . . ?
O1 Na1 O4 89.2(3) 7_575 . ?
O5 Na1 O4 69.5(3) 7_575 7_575 ?
O5 Na1 O4 36.8(3) . 7_575 ?
O3 Na1 O4 70.0(2) 7_575 7_575 ?
O3 Na1 O4 102.8(3) . 7_575 ?
O2 Na1 O4 134.0(3) . 7_575 ?
O2 Na1 O4 121.0(3) 7_575 7_575 ?
O1 Na1 O4 89.2(3) . 7_575 ?
O1 Na1 O4 112.7(3) 7_575 7_575 ?
O4 Na1 O4 33.0(3) . 7_575 ?
O5 Na1 Br2 101.23(18) 7_575 . ?
O5 Na1 Br2 101.23(18) . . ?
O3 Na1 Br2 96.27(19) 7_575 . ?
O3 Na1 Br2 96.27(19) . . ?
O2 Na1 Br2 108.7(3) . . ?
O2 Na1 Br2 108.7(3) 7_575 . ?
O1 Na1 Br2 120.4(2) . . ?
O1 Na1 Br2 120.4(2) 7_575 . ?
O4 Na1 Br2 117.30(19) . . ?
O4 Na1 Br2 117.30(19) 7_575 . ?
O5 Na1 C1 89.6(7) 7_575 7_575 ?
O5 Na1 C1 146.7(7) . 7_575 ?
O3 Na1 C1 120.7(8) 7_575 7_575 ?
O3 Na1 C1 56.8(7) . 7_575 ?
O2 Na1 C1 13.8(7) . 7_575 ?
O2 Na1 C1 50.6(8) 7_575 7_575 ?
O1 Na1 C1 81.0(7) . 7_575 ?
O1 Na1 C1 24.8(5) 7_575 7_575 ?
O4 Na1 C1 114.0(5) . 7_575 ?
O4 Na1 C1 135.1(4) 7_575 7_575 ?
Br2 Na1 C1 105.2(5) . 7_575 ?
C3 O1 C1 30.4(14) 7_575 . ?
C3 O1 C10 102.3(18) 7_575 . ?
C1 O1 C10 106.6(17) . . ?
C3 O1 O2 62.1(13) 7_575 7_575 ?
C1 O1 O2 38.5(13) . 7_575 ?
C10 O1 O2 134.4(11) . 7_575 ?
C3 O1 C4 79.5(16) 7_575 7_575 ?
C1 O1 C4 80.3(17) . 7_575 ?
C10 O1 C4 26.4(8) . 7_575 ?
O2 O1 C4 111.0(10) 7_575 7_575 ?
C3 O1 O3 133.4(14) 7_575 7_575 ?
C1 O1 O3 121.9(17) . 7_575 ?
C10 O1 O3 36.5(9) . 7_575 ?
O2 O1 O3 124.2(7) 7_575 7_575 ?
C4 O1 O3 54.6(7) 7_575 7_575 ?
C3 O1 Na1 133.8(13) 7_575 . ?
C1 O1 Na1 104.8(13) . . ?
C10 O1 Na1 103.5(11) . . ?
O2 O1 Na1 72.5(5) 7_575 . ?
C4 O1 Na1 111.2(8) 7_575 . ?
O3 O1 Na1 67.7(4) 7_575 . ?
C1 O2 C2 111(3) 7_575 . ?
C1 O2 C3 29.0(17) 7_575 . ?
C2 O2 C3 105.4(12) . . ?
C1 O2 O1 65.1(19) 7_575 7_575 ?
C2 O2 O1 128.0(10) . 7_575 ?
C3 O2 O1 44.6(10) . 7_575 ?
C1 O2 O2 161(2) 7_575 7_575 ?
C2 O2 O2 53.7(5) . 7_575 ?
C3 O2 O2 153.9(10) . 7_575 ?
O1 O2 O2 132.0(5) 7_575 7_575 ?
C1 O2 Na1 127(3) 7_575 . ?
C2 O2 Na1 121.0(6) . . ?
C3 O2 Na1 117.5(11) . . ?
O1 O2 Na1 73.4(5) 7_575 . ?
O2 O2 Na1 71.57(18) 7_575 . ?
C10 O3 C9 85.2(18) 7_575 7_575 ?
C10 O3 C5 90(2) 7_575 . ?
C9 O3 C5 5(3) 7_575 . ?
C10 O3 O5 141.7(13) 7_575 7_575 ?
C9 O3 O5 59.0(16) 7_575 7_575 ?
C5 O3 O5 54.3(15) . 7_575 ?
C10 O3 C4 22.3(15) 7_575 . ?
C9 O3 C4 107.1(18) 7_575 . ?
C5 O3 C4 112.1(18) . . ?
O5 O3 C4 163.3(10) 7_575 . ?
C10 O3 O1 54.8(13) 7_575 7_575 ?
C9 O3 O1 104.6(13) 7_575 7_575 ?
C5 O3 O1 108.7(16) . 7_575 ?
O5 O3 O1 117.9(6) 7_575 7_575 ?
C4 O3 O1 53.5(7) . 7_575 ?
C10 O3 Na1 124.6(14) 7_575 . ?
C9 O3 Na1 121.5(13) 7_575 . ?
C5 O3 Na1 119.1(14) . . ?
O5 O3 Na1 72.0(4) 7_575 . ?
C4 O3 Na1 113.1(7) . . ?
O1 O3 Na1 71.0(3) 7_575 . ?
C10 O3 H10B 48.3(7) 7_575 7_575 ?
C9 O3 H10B 116.0(16) 7_575 7_575 ?
C5 O3 H10B 119.2(18) . 7_575 ?
O5 O3 H10B 158.3(12) 7_575 7_575 ?
C4 O3 H10B 33.0(15) . 7_575 ?
O1 O3 H10B 83.7(11) 7_575 7_575 ?
Na1 O3 H10B 121.1(11) . 7_575 ?
C8 O4 C7 88.5(13) 7_575 . ?
C8 O4 O4 145.1(11) 7_575 7_575 ?
C7 O4 O4 58.2(4) . 7_575 ?
C8 O4 C6 27.3(11) 7_575 . ?
C7 O4 C6 106.4(9) . . ?
O4 O4 C6 162.3(8) 7_575 . ?
C8 O4 O5 64.7(9) 7_575 7_575 ?
C7 O4 O5 124.7(7) . 7_575 ?
O4 O4 O5 141.5(4) 7_575 7_575 ?
C6 O4 O5 37.5(6) . 7_575 ?
C8 O4 Na1 131.9(11) 7_575 . ?
C7 O4 Na1 106.8(6) . . ?
O4 O4 Na1 73.52(17) 7_575 . ?
C6 O4 Na1 105.9(7) . . ?
O5 O4 Na1 69.3(4) 7_575 . ?
C6 O5 C5 91.9(19) 7_575 7_575 ?
C6 O5 C9 95.0(19) 7_575 . ?
C5 O5 C9 4(2) 7_575 . ?
C6 O5 C8 24.8(15) 7_575 . ?
C5 O5 C8 108.0(16) 7_575 . ?
C9 O5 C8 110.2(17) . . ?
C6 O5 O3 148.3(14) 7_575 7_575 ?
C5 O5 O3 58.0(12) 7_575 7_575 ?
C9 O5 O3 55.4(15) . 7_575 ?
C8 O5 O3 164.0(12) . 7_575 ?
C6 O5 O4 66.5(11) 7_575 7_575 ?
C5 O5 O4 126.5(14) 7_575 7_575 ?
C9 O5 O4 126.2(12) . 7_575 ?
C8 O5 O4 41.8(8) . 7_575 ?
O3 O5 O4 137.9(7) 7_575 7_575 ?
C6 O5 Na1 138.4(13) 7_575 . ?
C5 O5 Na1 122.8(14) 7_575 . ?
C9 O5 Na1 119.3(14) . . ?
C8 O5 Na1 114.4(9) . . ?
O3 O5 Na1 72.8(4) 7_575 . ?
O4 O5 Na1 73.9(4) 7_575 . ?
C3 C1 O2 110(5) 7_575 7_575 ?
C3 C1 O1 51(3) 7_575 . ?
O2 C1 O1 76(2) 7_575 . ?
C3 C1 C4 65(5) 7_575 7_575 ?
O2 C1 C4 118(3) 7_575 7_575 ?
O1 C1 C4 52.6(14) . 7_575 ?
C3 C1 C2 102(5) 7_575 . ?
O2 C1 C2 42(2) 7_575 . ?
O1 C1 C2 100.4(17) . . ?
C4 C1 C2 152.9(16) 7_575 . ?
C3 C1 Na1 100(4) 7_575 . ?
O2 C1 Na1 39(2) 7_575 . ?
O1 C1 Na1 50.3(11) . . ?
C4 C1 Na1 79.4(12) 7_575 . ?
C2 C1 Na1 80.2(10) . . ?
C3 C1 H1A 53.4 7_575 . ?
O2 C1 H1A 141.0 7_575 . ?
O1 C1 H1A 103.6 . . ?
C4 C1 H1A 88.3 7_575 . ?
C2 C1 H1A 102.4 . . ?
Na1 C1 H1A 153.3 . . ?
C3 C1 H1B 140.8 7_575 . ?
O2 C1 H1B 103.4 7_575 . ?
O1 C1 H1B 122.9 . . ?
C4 C1 H1B 82.2 7_575 . ?
C2 C1 H1B 116.8 . . ?
Na1 C1 H1B 93.5 . . ?
H1A C1 H1B 108.3 . . ?
O2 C2 O2 72.5(10) . 7_575 ?
O2 C2 C1 99.8(12) . . ?
O2 C2 C1 27.8(10) 7_575 . ?
O2 C2 C1 27.8(10) . 7_575 ?
O2 C2 C1 99.8(12) 7_575 7_575 ?
C1 C2 C1 125.9(19) . 7_575 ?
O2 C2 H2A 109.6 . . ?
O2 C2 H2A 121.8 7_575 . ?
C1 C2 H2A 117.7 . . ?
C1 C2 H2A 100.2 7_575 . ?
O2 C2 H2B 111.1 . . ?
O2 C2 H2B 125.1 7_575 . ?
C1 C2 H2B 109.8 . . ?
C1 C2 H2B 90.8 7_575 . ?
H2A C2 H2B 108.5 . . ?
O2 C2 H2A 121.8(6) . 7_575 ?
O2 C2 H2A 109.6(6) 7_575 7_575 ?
C1 C2 H2A 100.2(8) . 7_575 ?
C1 C2 H2A 117.7(8) 7_575 7_575 ?
H2A C2 H2A 18.6 . 7_575 ?
H2B C2 H2A 112.1 . 7_575 ?
O2 C2 H2B 125.1(6) . 7_575 ?
O2 C2 H2B 111.1(5) 7_575 7_575 ?
C1 C2 H2B 90.8(9) . 7_575 ?
C1 C2 H2B 109.8(9) 7_575 7_575 ?
H2A C2 H2B 112.1 . 7_575 ?
H2B C2 H2B 21.0 . 7_575 ?
H2A C2 H2B 108.5 7_575 7_575 ?
C1 C3 O1 99(4) 7_575 7_575 ?
C1 C3 O2 41(3) 7_575 . ?
O1 C3 O2 73.4(10) 7_575 . ?
C1 C3 C4 93(5) 7_575 . ?
O1 C3 C4 61.2(14) 7_575 . ?
O2 C3 C4 106.9(13) . . ?
C1 C3 C10 105(5) 7_575 7_575 ?
O1 C3 C10 45.4(13) 7_575 7_575 ?
O2 C3 C10 105.9(13) . 7_575 ?
C4 C3 C10 19.0(8) . 7_575 ?
C1 C3 H3A 84.8 7_575 . ?
O1 C3 H3A 169.7 7_575 . ?
O2 C3 H3A 114.6 . . ?
C4 C3 H3A 109.1 . . ?
C10 C3 H3A 124.3 7_575 . ?
C1 C3 H3B 149.4 7_575 . ?
O1 C3 H3B 73.3 7_575 . ?
O2 C3 H3B 110.1 . . ?
C4 C3 H3B 107.6 . . ?
C10 C3 H3B 90.8 7_575 . ?
H3A C3 H3B 108.3 . . ?
C1 C3 H1A 82(4) 7_575 7_575 ?
O1 C3 H1A 169(6) 7_575 7_575 ?
O2 C3 H1A 113(4) . 7_575 ?
C4 C3 H1A 108(4) . 7_575 ?
C10 C3 H1A 124(5) 7_575 7_575 ?
H3A C3 H1A 2.6 . 7_575 ?
H3B C3 H1A 110.9 . 7_575 ?
C10 C4 O1 73(3) 7_575 7_575 ?
C10 C4 O3 36(3) 7_575 . ?
O1 C4 O3 72.0(8) 7_575 . ?
C10 C4 C3 107(3) 7_575 . ?
O1 C4 C3 39.4(8) 7_575 . ?
O3 C4 C3 111.0(11) . . ?
C10 C4 C1 120(3) 7_575 7_575 ?
O1 C4 C1 47.1(9) 7_575 7_575 ?
O3 C4 C1 109.5(12) . 7_575 ?
C3 C4 C1 22.3(9) . 7_575 ?
C10 C4 H4A 78.1 7_575 . ?
O1 C4 H4A 123.0 7_575 . ?
O3 C4 H4A 108.5 . . ?
C3 C4 H4A 113.2 . . ?
C1 C4 H4A 131.2 7_575 . ?
C10 C4 H4B 138.4 7_575 . ?
O1 C4 H4B 126.1 7_575 . ?
O3 C4 H4B 108.2 . . ?
C3 C4 H4B 107.6 . . ?
C1 C4 H4B 87.6 7_575 . ?
H4A C4 H4B 108.2 . . ?
C10 C4 H10B 83(3) 7_575 7_575 ?
O1 C4 H10B 126(2) 7_575 7_575 ?
O3 C4 H10B 60.5(15) . 7_575 ?
C3 C4 H10B 149(3) . 7_575 ?
C1 C4 H10B 128(3) 7_575 7_575 ?
H4A C4 H10B 97.0 . 7_575 ?
H4B C4 H10B 55.5 . 7_575 ?
C9 C5 O5 136(10) 7_575 7_575 ?
C9 C5 O3 78(10) 7_575 . ?
O5 C5 O3 67.7(18) 7_575 . ?
C9 C5 C6 158(10) 7_575 . ?
O5 C5 C6 36.3(12) 7_575 . ?
O3 C5 C6 103(3) . . ?
C9 C5 C10 42(10) 7_575 7_575 ?
O5 C5 C10 104(2) 7_575 7_575 ?
O3 C5 C10 37.4(11) . 7_575 ?
C6 C5 C10 140(3) . 7_575 ?
C9 C5 H5A 86.9 7_575 . ?
O5 C5 H5A 131.2 7_575 . ?
O3 C5 H5A 112.8 . . ?
C6 C5 H5A 111.3 . . ?
C10 C5 H5A 96.2 7_575 . ?
C9 C5 H5B 49.9 7_575 . ?
O5 C5 H5B 117.0 7_575 . ?
O3 C5 H5B 109.7 . . ?
C6 C5 H5B 111.0 . . ?
C10 C5 H5B 85.2 7_575 . ?
H5A C5 H5B 108.5 . . ?
C9 C5 H9A 98(10) 7_575 7_575 ?
O5 C5 H9A 121(5) 7_575 7_575 ?
O3 C5 H9A 114(4) . 7_575 ?
C6 C5 H9A 100(4) . 7_575 ?
C10 C5 H9A 104(4) 7_575 7_575 ?
H5A C5 H9A 11.3 . 7_575 ?
H5B C5 H9A 116.7 . 7_575 ?
C9 C5 H9B 65(10) 7_575 7_575 ?
O5 C5 H9B 116(4) 7_575 7_575 ?
O3 C5 H9B 128(4) . 7_575 ?
C6 C5 H9B 99(4) . 7_575 ?
C10 C5 H9B 104(4) 7_575 7_575 ?
H5A C5 H9B 101.2 . 7_575 ?
H5B C5 H9B 19.3 . 7_575 ?
H9A C5 H9B 106.6 7_575 7_575 ?
C8 C6 O5 120(4) 7_575 7_575 ?
C8 C6 O4 44(3) 7_575 . ?
O5 C6 O4 76.0(14) 7_575 . ?
C8 C6 C5 140(4) 7_575 . ?
O5 C6 C5 51.8(13) 7_575 . ?
O4 C6 C5 109.5(16) . . ?
C8 C6 C9 138(4) 7_575 7_575 ?
O5 C6 C9 51.6(13) 7_575 7_575 ?
O4 C6 C9 108.2(13) . 7_575 ?
C5 C6 C9 1.5(18) . 7_575 ?
C8 C6 H6A 66.7 7_575 . ?
O5 C6 H6A 157.6 7_575 . ?
O4 C6 H6A 106.6 . . ?
C5 C6 H6A 108.2 . . ?
C9 C6 H6A 108.1 7_575 . ?
C8 C6 H6B 108.3 7_575 . ?
O5 C6 H6B 90.1 7_575 . ?
O4 C6 H6B 112.8 . . ?
C5 C6 H6B 111.0 . . ?
C9 C6 H6B 112.3 7_575 . ?
H6A C6 H6B 108.5 . . ?
O4 C7 O4 63.5(8) . 7_575 ?
O4 C7 C8 39.4(8) . 7_575 ?
O4 C7 C8 102.3(10) 7_575 7_575 ?
O4 C7 C8 102.3(11) . . ?
O4 C7 C8 39.4(8) 7_575 . ?
C8 C7 C8 138.8(16) 7_575 . ?
O4 C7 Na1 49.2(4) . . ?
O4 C7 Na1 49.2(4) 7_575 . ?
C8 C7 Na1 80.0(7) 7_575 . ?
C8 C7 Na1 80.0(7) . . ?
O4 C7 H7A 112.6 . . ?
O4 C7 H7A 121.9 7_575 . ?
C8 C7 H7A 98.7 7_575 . ?
C8 C7 H7A 114.1 . . ?
Na1 C7 H7A 83.2 . . ?
O4 C7 H7B 110.4 . . ?
O4 C7 H7B 127.3 7_575 . ?
C8 C7 H7B 81.8 7_575 . ?
C8 C7 H7B 108.4 . . ?
Na1 C7 H7B 159.5 . . ?
H7A C7 H7B 108.9 . . ?
O4 C7 H7A 121.9(5) . 7_575 ?
O4 C7 H7A 112.6(5) 7_575 7_575 ?
C8 C7 H7A 114.1(8) 7_575 7_575 ?
C8 C7 H7A 98.7(8) . 7_575 ?
Na1 C7 H7A 83.17(18) . 7_575 ?
H7A C7 H7A 15.8 . 7_575 ?
H7B C7 H7A 113.0 . 7_575 ?
O4 C7 H7B 127.3(5) . 7_575 ?
O4 C7 H7B 110.4(5) 7_575 7_575 ?
C8 C7 H7B 108.4(7) 7_575 7_575 ?
C8 C7 H7B 81.8(7) . 7_575 ?
Na1 C7 H7B 159.51(13) . 7_575 ?
H7A C7 H7B 113.0 . 7_575 ?
H7B C7 H7B 28.4 . 7_575 ?
H7A C7 H7B 108.9 7_575 7_575 ?
C6 C8 O4 109(4) 7_575 7_575 ?
C6 C8 O5 35(3) 7_575 . ?
O4 C8 O5 73.5(12) 7_575 . ?
C6 C8 C7 134(4) 7_575 . ?
O4 C8 C7 52.1(10) 7_575 . ?
O5 C8 C7 108.1(14) . . ?
C6 C8 H8A 75.5 7_575 . ?
O4 C8 H8A 156.7 7_575 . ?
O5 C8 H8A 106.9 . . ?
C7 C8 H8A 108.1 . . ?
C6 C8 H8B 110.1 7_575 . ?
O4 C8 H8B 92.3 7_575 . ?
O5 C8 H8B 113.6 . . ?
C7 C8 H8B 111.9 . . ?
H8A C8 H8B 108.1 . . ?
C6 C8 H6A 71(3) 7_575 7_575 ?
O4 C8 H6A 154(4) 7_575 7_575 ?
O5 C8 H6A 102.9(14) . 7_575 ?
C7 C8 H6A 146(2) . 7_575 ?
H8A C8 H6A 48.9 . 7_575 ?
H8B C8 H6A 65.5 . 7_575 ?
C5 C9 O3 96(10) 7_575 7_575 ?
C5 C9 O5 40(10) 7_575 . ?
O3 C9 O5 65.6(12) 7_575 . ?
C5 C9 C10 135(10) 7_575 . ?
O3 C9 C10 39.7(12) 7_575 . ?
O5 C9 C10 104.2(18) . . ?
C5 C9 C6 20(10) 7_575 7_575 ?
O3 C9 C6 98.4(18) 7_575 7_575 ?
O5 C9 C6 33.4(11) . 7_575 ?
C10 C9 C6 137.6(19) . 7_575 ?
C5 C9 H9A 74.7 7_575 . ?
O3 C9 H9A 114.0 7_575 . ?
O5 C9 H9A 110.7 . . ?
C10 C9 H9A 109.2 . . ?
C6 C9 H9A 92.1 7_575 . ?
C5 C9 H9B 107.9 7_575 . ?
O3 C9 H9B 135.5 7_575 . ?
O5 C9 H9B 111.6 . . ?
C10 C9 H9B 112.9 . . ?
C6 C9 H9B 93.3 7_575 . ?
H9A C9 H9B 108.2 . . ?
C5 C9 H5A 86(10) 7_575 7_575 ?
O3 C9 H5A 114(4) 7_575 7_575 ?
O5 C9 H5A 121(5) . 7_575 ?
C10 C9 H5A 102(4) . 7_575 ?
C6 C9 H5A 103(4) 7_575 7_575 ?
H9A C9 H5A 11.2 . 7_575 ?
H9B C9 H5A 104.4 . 7_575 ?
C5 C9 H5B 124(10) 7_575 7_575 ?
O3 C9 H5B 117(4) 7_575 7_575 ?
O5 C9 H5B 115(4) . 7_575 ?
C10 C9 H5B 93(4) . 7_575 ?
C6 C9 H5B 106(4) 7_575 7_575 ?
H9A C9 H5B 121.8 . 7_575 ?
H9B C9 H5B 20.3 . 7_575 ?
H5A C9 H5B 114.9 7_575 7_575 ?
C4 C10 O3 121(4) 7_575 7_575 ?
C4 C10 O1 81(3) 7_575 . ?
O3 C10 O1 88.7(17) 7_575 . ?
C4 C10 C9 171(4) 7_575 . ?
O3 C10 C9 55.1(13) 7_575 . ?
O1 C10 C9 106.9(14) . . ?
C4 C10 C5 169(4) 7_575 7_575 ?
O3 C10 C5 52.3(15) 7_575 7_575 ?
O1 C10 C5 107.1(15) . 7_575 ?
C9 C10 C5 3(2) . 7_575 ?
C4 C10 C3 54(3) 7_575 7_575 ?
O3 C10 C3 117.1(18) 7_575 7_575 ?
O1 C10 C3 32.3(8) . 7_575 ?
C9 C10 C3 135.0(16) . 7_575 ?
C5 C10 C3 136.1(16) 7_575 7_575 ?
C4 C10 Na1 100(3) 7_575 . ?
O3 C10 Na1 39.7(11) 7_575 . ?
O1 C10 Na1 50.4(9) . . ?
C9 C10 Na1 82.1(12) . . ?
C5 C10 Na1 80.2(14) 7_575 . ?
C3 C10 Na1 77.4(9) 7_575 . ?
C4 C10 H10A 78.7 7_575 . ?
O3 C10 H10A 158.0 7_575 . ?
O1 C10 H10A 104.6 . . ?
C9 C10 H10A 103.6 . . ?
C5 C10 H10A 106.3 7_575 . ?
C3 C10 H10A 81.3 7_575 . ?
Na1 C10 H10A 154.4 . . ?
C4 C10 H10B 55.1 7_575 . ?
O3 C10 H10B 80.1 7_575 . ?
O1 C10 H10B 116.0 . . ?
C9 C10 H10B 116.0 . . ?
C5 C10 H10B 113.6 7_575 . ?
C3 C10 H10B 104.0 7_575 . ?
Na1 C10 H10B 90.5 . . ?
H10A C10 H10B 108.5 . . ?

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
C3 H3A Br1 0.96 3.06 3.795(17) 134.8 8_665 yes
C6 H6B Br1 0.96 3.00 3.924(19) 160.4 4_566 yes
C10 H10A Br1 0.96 3.09 3.96(2) 151.0 5_666 yes

_refine_diff_density_max         1.151
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.128



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9
_database_code_depnum_ccdc_archive 'CCDC 2098327'
loop_
_audit_author_name
_audit_author_address
'guo-jun yuan'
;nanjing xiaozhuang university
China
;
_audit_update_record             
;
2021-07-22 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H20 Br3 Na O5 Pb'
_chemical_formula_sum            'C10 H20 Br3 Na O5 Pb'
_chemical_formula_weight         690.17

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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.
;

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'

_cell_length_a                   7.9357(3)
_cell_length_b                   13.9514(6)
_cell_length_c                   16.7733(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1857.04(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    350(2)
_cell_measurement_reflns_used    5718
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.36

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.469
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    15.574
_shelx_estimated_absorpt_T_min   0.279
_shelx_estimated_absorpt_T_max   0.305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2833
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      350(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_source.type              microfocus
_diffrn_radiation_type           MoK\a
_diffrn_source.source            'Ius 2.0'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            17739
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.429
_diffrn_reflns_theta_max         27.557
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2214
_reflns_number_gt                1510
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0124P)²+4.2656P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00147(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2214
_refine_ls_number_parameters     158
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0619
_refine_ls_wR_factor_gt          0.0543
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.67052(3) 0.750000 0.74973(2) 0.04339(13) Uani 1 2 d S T P . .
Br1 Br 0.42818(7) 0.60503(4) 0.81346(4) 0.05791(19) Uani 1 1 d . . . . .
Br2 Br 0.42459(12) 0.750000 0.60773(5) 0.0629(3) Uani 1 2 d S T P . .
Na1 Na 0.5610(4) 0.750000 0.44475(19) 0.0550(8) Uani 1 2 d S T P . .
O1 O 0.4796(15) 0.6271(8) 0.3509(7) 0.100(4) Uani 0.5 1 d D U P . .
O2 O 0.3475(14) 0.8039(7) 0.3570(7) 0.093(4) Uani 0.5 1 d D U P . .
O3 O 0.5771(11) 0.9186(7) 0.4281(6) 0.072(3) Uani 0.5 1 d D U P . .
O4 O 0.8518(11) 0.8000(6) 0.4272(6) 0.071(3) Uani 0.5 1 d D U P . .
O5 O 0.7447(13) 0.6147(7) 0.4492(6) 0.077(3) Uani 0.5 1 d D U P . .
C1 C 0.312(2) 0.6463(12) 0.3276(15) 0.113(8) Uani 0.5 1 d D U P . .
H1A H 0.282248 0.602484 0.285160 0.136 Uiso 0.5 1 d R U P . .
H1B H 0.239178 0.633754 0.372669 0.136 Uiso 0.5 1 d R U P . .
C2 C 0.2928(15) 0.750000 0.2954(8) 0.097(4) Uani 1 2 d DS TU P . .
H2A H 0.356353 0.761170 0.247095 0.116 Uiso 0.5 1 d R U P . .
H2B H 0.175552 0.762560 0.284535 0.116 Uiso 0.5 1 d R U P . .
C3 C 0.370(2) 0.8967(10) 0.3268(11) 0.087(5) Uani 0.5 1 d D U P . .
H3A H 0.269763 0.923266 0.303236 0.104 Uiso 0.5 1 d R U P . .
H3B H 0.456263 0.893447 0.286106 0.104 Uiso 0.5 1 d R U P . .
C4 C 0.433(2) 0.9590(12) 0.3911(12) 0.089(6) Uani 0.5 1 d D U P . .
H4A H 0.463843 1.021673 0.371376 0.106 Uiso 0.5 1 d R U P . .
H4B H 0.343633 0.966551 0.429446 0.106 Uiso 0.5 1 d R U P . .
C5 C 0.736(2) 0.9538(18) 0.407(2) 0.087(9) Uani 0.5 1 d D U P . .
H5A H 0.743742 1.020982 0.420163 0.105 Uiso 0.5 1 d R U P . .
H5B H 0.748442 0.947001 0.349709 0.105 Uiso 0.5 1 d R U P . .
C6 C 0.868(2) 0.8984(9) 0.4485(11) 0.068(4) Uani 0.5 1 d D U P . .
H6A H 0.977463 0.922344 0.433329 0.082 Uiso 0.5 1 d R U P . .
H6B H 0.855834 0.905213 0.505658 0.082 Uiso 0.5 1 d R U P . .
C7 C 0.9397(15) 0.750000 0.4804(8) 0.104(4) Uani 1 2 d DS TU P . .
H7A H 0.902566 0.759500 0.534824 0.125 Uiso 0.5 1 d R U P . .
H7B H 1.057133 0.766940 0.476615 0.125 Uiso 0.5 1 d R U P . .
C8 C 0.9172(19) 0.6434(11) 0.4515(13) 0.091(6) Uani 0.5 1 d D U P . .
H8A H 0.973304 0.600970 0.488481 0.110 Uiso 0.5 1 d R U P . .
H8B H 0.967165 0.634714 0.399410 0.110 Uiso 0.5 1 d R U P . .
C9 C 0.696(2) 0.5372(17) 0.4014(19) 0.081(8) Uani 0.5 1 d D U P . .
H9A H 0.726018 0.478365 0.428260 0.097 Uiso 0.5 1 d R U P . .
H9B H 0.758491 0.540285 0.351878 0.097 Uiso 0.5 1 d R U P . .
C10 C 0.514(2) 0.5378(12) 0.3829(13) 0.095(7) Uani 0.5 1 d D U P . .
H10A H 0.494334 0.488314 0.343731 0.115 Uiso 0.5 1 d R U P . .
H10B H 0.446584 0.524442 0.429470 0.115 Uiso 0.5 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.9886(6) 7_575 ?
Pb1 Br1 2.9886(6) . ?
Pb1 Br1 3.0651(6) 4_566 ?
Pb1 Br1 3.0651(6) 6_657 ?
Pb1 Br2 3.0792(10) . ?
Pb1 Br2 3.1275(10) 6_657 ?
Br2 Na1 2.940(3) . ?
Na1 O2 2.367(11) 7_575 ?
Na1 O2 2.367(11) . ?
Na1 O3 2.372(9) 7_575 ?
Na1 O3 2.372(9) . ?
Na1 O5 2.386(10) 7_575 ?
Na1 O5 2.386(10) . ?
Na1 O1 2.416(12) 7_575 ?
Na1 O1 2.416(12) . ?
Na1 O4 2.429(10) 7_575 ?
Na1 O4 2.429(10) . ?
Na1 C7 3.064(12) . ?
O1 C3 1.012(17) 7_575 ?
O1 C10 1.384(15) . ?
O1 C1 1.413(15) . ?
O1 C4 1.43(2) 7_575 ?
O1 O2 1.427(15) 7_575 ?
O1 O3 1.638(15) 7_575 ?
O2 C1 0.90(2) 7_575 ?
O2 C2 1.350(11) . ?
O2 C3 1.402(14) . ?
O2 O2 1.50(2) 7_575 ?
O3 C10 1.09(2) 7_575 ?
O3 C9 1.22(2) 7_575 ?
O3 C5 1.402(16) . ?
O3 C4 1.416(14) . ?
O3 O5 1.452(13) 7_575 ?
O3 H10B 1.31(2) 7_575 ?
O4 C8 1.029(18) 7_575 ?
O4 C7 1.330(11) . ?
O4 O4 1.394(17) 7_575 ?
O4 C6 1.425(13) . ?
O4 O5 1.509(13) 7_575 ?
O5 C6 0.996(16) 7_575 ?
O5 C5 1.19(2) 7_575 ?
O5 C9 1.399(16) . ?
O5 C8 1.427(14) . ?
C1 C3 0.76(2) 7_575 ?
C1 C2 1.552(15) . ?
C1 H1A 0.9669 . ?
C1 H1B 0.9665 . ?
C2 H2A 0.9670 . ?
C2 H2B 0.9640 . ?
C2 H2A 0.9670 7_575 ?
C2 H2B 0.9640 7_575 ?
C3 C4 1.473(16) . ?
C3 C10 1.74(2) 7_575 ?
C3 H3A 0.9648 . ?
C3 H3B 0.9663 . ?
C4 C10 0.66(3) 7_575 ?
C4 H4A 0.9653 . ?
C4 H4B 0.9658 . ?
C4 H10B 0.69(3) 7_575 ?
C5 C9 0.35(3) 7_575 ?
C5 C6 1.476(16) . ?
C5 C10 1.81(2) 7_575 ?
C5 H5A 0.9650 . ?
C5 H5B 0.9684 . ?
C5 H9A 1.02(6) 7_575 ?
C5 H9B 0.94(6) 7_575 ?
C6 C8 0.704(17) 7_575 ?
C6 C9 1.81(2) 7_575 ?
C6 H6A 0.9643 . ?
C6 H6B 0.9685 . ?
C7 C8 1.574(14) . ?
C7 C8 1.574(14) 7_575 ?
C7 H7A 0.9681 . ?
C7 H7B 0.9638 . ?
C7 H7A 0.9681 7_575 ?
C7 H7B 0.9639 7_575 ?
C8 H8A 0.9662 . ?
C8 H8B 0.9677 . ?
C9 C10 1.477(16) . ?
C9 H9A 0.9653 . ?
C9 H9B 0.9673 . ?
C10 H10A 0.9663 . ?
C10 H10B 0.9669 . ?

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 85.18(2) 7_575 . ?
Br1 Pb1 Br1 96.109(19) 7_575 4_566 ?
Br1 Pb1 Br1 178.202(19) . 4_566 ?
Br1 Pb1 Br1 178.201(19) 7_575 6_657 ?
Br1 Pb1 Br1 96.109(19) . 6_657 ?
Br1 Pb1 Br1 82.58(2) 4_566 6_657 ?
Br1 Pb1 Br2 82.463(19) 7_575 . ?
Br1 Pb1 Br2 82.462(19) . . ?
Br1 Pb1 Br2 98.94(2) 4_566 . ?
Br1 Pb1 Br2 98.94(2) 6_657 . ?
Br1 Pb1 Br2 98.13(2) 7_575 6_657 ?
Br1 Pb1 Br2 98.13(2) . 6_657 ?
Br1 Pb1 Br2 80.461(19) 4_566 6_657 ?
Br1 Pb1 Br2 80.461(19) 6_657 6_657 ?
Br2 Pb1 Br2 179.19(3) . 6_657 ?
Pb1 Br1 Pb1 81.896(14) . 6_557 ?
Na1 Br2 Pb1 119.06(7) . . ?
Na1 Br2 Pb1 161.47(7) . 6_557 ?
Pb1 Br2 Pb1 79.47(2) . 6_557 ?
O2 Na1 O2 37.0(5) 7_575 . ?
O2 Na1 O3 69.5(3) 7_575 7_575 ?
O2 Na1 O3 106.3(4) . 7_575 ?
O2 Na1 O3 106.3(4) 7_575 . ?
O2 Na1 O3 69.5(3) . . ?
O3 Na1 O3 165.1(5) 7_575 . ?
O2 Na1 O5 135.1(4) 7_575 7_575 ?
O2 Na1 O5 101.8(4) . 7_575 ?
O3 Na1 O5 139.1(4) 7_575 7_575 ?
O3 Na1 O5 35.5(3) . 7_575 ?
O2 Na1 O5 101.8(4) 7_575 . ?
O2 Na1 O5 135.1(4) . . ?
O3 Na1 O5 35.5(3) 7_575 . ?
O3 Na1 O5 139.1(4) . . ?
O5 Na1 O5 104.6(5) 7_575 . ?
O2 Na1 O1 68.2(4) 7_575 7_575 ?
O2 Na1 O1 34.7(4) . 7_575 ?
O3 Na1 O1 129.9(4) 7_575 7_575 ?
O3 Na1 O1 40.0(4) . 7_575 ?
O5 Na1 O1 67.8(4) 7_575 7_575 ?
O5 Na1 O1 138.2(4) . 7_575 ?
O2 Na1 O1 34.7(4) 7_575 . ?
O2 Na1 O1 68.2(4) . . ?
O3 Na1 O1 40.0(4) 7_575 . ?
O3 Na1 O1 129.9(4) . . ?
O5 Na1 O1 138.2(4) 7_575 . ?
O5 Na1 O1 67.8(4) . . ?
O1 Na1 O1 90.4(5) 7_575 . ?
O2 Na1 O4 120.9(4) 7_575 7_575 ?
O2 Na1 O4 134.1(4) . 7_575 ?
O3 Na1 O4 69.5(3) 7_575 7_575 ?
O3 Na1 O4 102.7(3) . 7_575 ?
O5 Na1 O4 69.5(3) 7_575 7_575 ?
O5 Na1 O4 36.5(3) . 7_575 ?
O1 Na1 O4 112.3(4) 7_575 7_575 ?
O1 Na1 O4 88.4(4) . 7_575 ?
O2 Na1 O4 134.1(4) 7_575 . ?
O2 Na1 O4 120.9(4) . . ?
O3 Na1 O4 102.7(3) 7_575 . ?
O3 Na1 O4 69.5(3) . . ?
O5 Na1 O4 36.5(3) 7_575 . ?
O5 Na1 O4 69.5(3) . . ?
O1 Na1 O4 88.4(4) 7_575 . ?
O1 Na1 O4 112.3(4) . . ?
O4 Na1 O4 33.4(4) 7_575 . ?
O2 Na1 Br2 108.3(3) 7_575 . ?
O2 Na1 Br2 108.3(3) . . ?
O3 Na1 Br2 97.4(3) 7_575 . ?
O3 Na1 Br2 97.4(3) . . ?
O5 Na1 Br2 101.3(2) 7_575 . ?
O5 Na1 Br2 101.3(2) . . ?
O1 Na1 Br2 120.5(3) 7_575 . ?
O1 Na1 Br2 120.5(3) . . ?
O4 Na1 Br2 117.6(3) 7_575 . ?
O4 Na1 Br2 117.6(3) . . ?
O2 Na1 C7 145.4(4) 7_575 . ?
O2 Na1 C7 145.4(4) . . ?
O3 Na1 C7 88.3(2) 7_575 . ?
O3 Na1 C7 88.3(2) . . ?
O5 Na1 C7 52.8(3) 7_575 . ?
O5 Na1 C7 52.8(3) . . ?
O1 Na1 C7 112.9(3) 7_575 . ?
O1 Na1 C7 112.9(3) . . ?
O4 Na1 C7 24.7(3) 7_575 . ?
O4 Na1 C7 24.7(3) . . ?
Br2 Na1 C7 100.4(3) . . ?
C3 O1 C10 91.8(14) 7_575 . ?
C3 O1 C1 31.2(11) 7_575 . ?
C10 O1 C1 117.7(13) . . ?
C3 O1 C4 72.1(11) 7_575 7_575 ?
C10 O1 C4 27.1(11) . 7_575 ?
C1 O1 C4 92.7(12) . 7_575 ?
C3 O1 O2 67.7(11) 7_575 7_575 ?
C10 O1 O2 136.5(14) . 7_575 ?
C1 O1 O2 36.9(9) . 7_575 ?
C4 O1 O2 110.2(12) 7_575 7_575 ?
C3 O1 O3 126.3(14) 7_575 7_575 ?
C10 O1 O3 41.3(9) . 7_575 ?
C1 O1 O3 137.5(13) . 7_575 ?
C4 O1 O3 54.5(7) 7_575 7_575 ?
O2 O1 O3 123.5(10) 7_575 7_575 ?
C3 O1 Na1 136.2(14) 7_575 . ?
C10 O1 Na1 109.4(11) . . ?
C1 O1 Na1 107.3(11) . . ?
C4 O1 Na1 111.0(10) 7_575 . ?
O2 O1 Na1 70.8(7) 7_575 . ?
O3 O1 Na1 68.5(5) 7_575 . ?
C1 O2 C2 84.8(14) 7_575 . ?
C1 O2 C3 29.3(12) 7_575 . ?
C2 O2 C3 106.2(10) . . ?
C1 O2 O1 70.7(12) 7_575 7_575 ?
C2 O2 O1 123.8(12) . 7_575 ?
C3 O2 O1 41.9(8) . 7_575 ?
C1 O2 O2 140.7(13) 7_575 7_575 ?
C2 O2 O2 56.2(5) . 7_575 ?
C3 O2 O2 157.4(9) . 7_575 ?
O1 O2 O2 132.4(7) 7_575 7_575 ?
C1 O2 Na1 144.4(14) 7_575 . ?
C2 O2 Na1 122.0(8) . . ?
C3 O2 Na1 115.2(9) . . ?
O1 O2 Na1 74.5(7) 7_575 . ?
O2 O2 Na1 71.5(2) 7_575 . ?
C10 O3 C9 79.4(13) 7_575 7_575 ?
C10 O3 C5 92.2(15) 7_575 . ?
C9 O3 C5 13.2(12) 7_575 . ?
C10 O3 C4 26.7(15) 7_575 . ?
C9 O3 C4 105.3(13) 7_575 . ?
C5 O3 C4 118.3(13) . . ?
C10 O3 O5 139.8(14) 7_575 7_575 ?
C9 O3 O5 62.5(9) 7_575 7_575 ?
C5 O3 O5 49.3(9) . 7_575 ?
C4 O3 O5 166.3(12) . 7_575 ?
C10 O3 O1 56.8(10) 7_575 7_575 ?
C9 O3 O1 105.9(17) 7_575 7_575 ?
C5 O3 O1 111.2(17) . 7_575 ?
C4 O3 O1 55.1(9) . 7_575 ?
O5 O3 O1 120.0(8) 7_575 7_575 ?
C10 O3 Na1 127.6(11) 7_575 . ?
C9 O3 Na1 126.1(14) 7_575 . ?
C5 O3 Na1 115.2(11) . . ?
C4 O3 Na1 113.8(9) . . ?
O5 O3 Na1 72.8(5) 7_575 . ?
O1 O3 Na1 71.5(5) 7_575 . ?
C10 O3 H10B 46.5(7) 7_575 7_575 ?
C9 O3 H10B 108.4(14) 7_575 7_575 ?
C5 O3 H10B 120.4(13) . 7_575 ?
C4 O3 H10B 29.1(13) . 7_575 ?
O5 O3 H10B 156.5(12) 7_575 7_575 ?
O1 O3 H10B 82.9(9) 7_575 7_575 ?
Na1 O3 H10B 124.0(10) . 7_575 ?
C8 O4 C7 82.6(11) 7_575 . ?
C8 O4 O4 140.1(10) 7_575 7_575 ?
C7 O4 O4 58.4(5) . 7_575 ?
C8 O4 C6 27.8(10) 7_575 . ?
C7 O4 C6 106.8(9) . . ?
O4 O4 C6 164.5(8) 7_575 . ?
C8 O4 O5 65.3(9) 7_575 7_575 ?
C7 O4 O5 123.0(9) . 7_575 ?
O4 O4 O5 142.1(5) 7_575 7_575 ?
C6 O4 O5 39.6(7) . 7_575 ?
C8 O4 Na1 130.6(13) 7_575 . ?
C7 O4 Na1 105.4(8) . . ?
O4 O4 Na1 73.3(2) 7_575 . ?
C6 O4 Na1 109.4(9) . . ?
O5 O4 Na1 70.2(5) 7_575 . ?
C6 O5 C5 84.3(12) 7_575 7_575 ?
C6 O5 C9 97.0(14) 7_575 . ?
C5 O5 C9 12.7(13) 7_575 . ?
C6 O5 C8 27.0(10) 7_575 . ?
C5 O5 C8 107.2(13) 7_575 . ?
C9 O5 C8 119.7(13) . . ?
C6 O5 O3 147.0(13) 7_575 7_575 ?
C5 O5 O3 63.2(9) 7_575 7_575 ?
C9 O5 O3 50.4(9) . 7_575 ?
C8 O5 O3 167.2(12) . 7_575 ?
C6 O5 O4 65.7(9) 7_575 7_575 ?
C5 O5 O4 121.2(18) 7_575 7_575 ?
C9 O5 O4 128.7(16) . 7_575 ?
C8 O5 O4 40.9(8) . 7_575 ?
O3 O5 O4 135.2(9) 7_575 7_575 ?
C6 O5 Na1 138.2(11) 7_575 . ?
C5 O5 Na1 125.6(14) 7_575 . ?
C9 O5 Na1 115.2(11) . . ?
C8 O5 Na1 111.4(8) . . ?
O3 O5 Na1 71.7(6) 7_575 . ?
O4 O5 Na1 73.3(5) 7_575 . ?
C3 C1 O2 115(3) 7_575 7_575 ?
C3 C1 O1 43.8(15) 7_575 . ?
O2 C1 O1 72.4(14) 7_575 . ?
C3 C1 C2 142(3) 7_575 . ?
O2 C1 C2 60.0(12) 7_575 . ?
O1 C1 C2 111.4(13) . . ?
C3 C1 H1A 68.7 7_575 . ?
O2 C1 H1A 165.9 7_575 . ?
O1 C1 H1A 108.2 . . ?
C2 C1 H1A 108.0 . . ?
C3 C1 H1B 103.6 7_575 . ?
O2 C1 H1B 84.1 7_575 . ?
O1 C1 H1B 108.2 . . ?
C2 C1 H1B 112.5 . . ?
H1A C1 H1B 108.5 . . ?
O2 C2 O2 67.7(11) . 7_575 ?
O2 C2 C1 102.8(13) . . ?
O2 C2 C1 35.2(9) 7_575 . ?
O2 C2 C1 35.2(9) . 7_575 ?
O2 C2 C1 102.8(13) 7_575 7_575 ?
C1 C2 C1 138(2) . 7_575 ?
O2 C2 H2A 112.6 . . ?
O2 C2 H2A 124.3 7_575 . ?
C1 C2 H2A 113.0 . . ?
C1 C2 H2A 95.2 7_575 . ?
O2 C2 H2B 110.7 . . ?
O2 C2 H2B 123.8 7_575 . ?
C1 C2 H2B 109.2 . . ?
C1 C2 H2B 89.4 7_575 . ?
H2A C2 H2B 108.4 . . ?
O2 C2 H2A 124.3(8) . 7_575 ?
O2 C2 H2A 112.6(7) 7_575 7_575 ?
C1 C2 H2A 95.2(11) . 7_575 ?
C1 C2 H2A 113.0(11) 7_575 7_575 ?
H2A C2 H2A 18.5 . 7_575 ?
H2B C2 H2A 112.0 . 7_575 ?
O2 C2 H2B 123.8(8) . 7_575 ?
O2 C2 H2B 110.7(7) 7_575 7_575 ?
C1 C2 H2B 89.4(8) . 7_575 ?
C1 C2 H2B 109.2(8) 7_575 7_575 ?
H2A C2 H2B 112.0 . 7_575 ?
H2B C2 H2B 20.9 . 7_575 ?
H2A C2 H2B 108.4 7_575 7_575 ?
C1 C3 O1 105(2) 7_575 7_575 ?
C1 C3 O2 35.4(17) 7_575 . ?
O1 C3 O2 70.4(11) 7_575 . ?
C1 C3 C4 131(3) 7_575 . ?
O1 C3 C4 67.1(13) 7_575 . ?
O2 C3 C4 109.0(14) . . ?
C1 C3 C10 144(3) 7_575 7_575 ?
O1 C3 C10 52.7(11) 7_575 7_575 ?
O2 C3 C10 112.0(13) . 7_575 ?
C4 C3 C10 21.7(11) . 7_575 ?
C1 C3 H3A 78.7 7_575 . ?
O1 C3 H3A 176.3 7_575 . ?
O2 C3 H3A 113.3 . . ?
C4 C3 H3A 110.8 . . ?
C10 C3 H3A 124.3 7_575 . ?
C1 C3 H3B 114.0 7_575 . ?
O1 C3 H3B 70.2 7_575 . ?
O2 C3 H3B 107.7 . . ?
C4 C3 H3B 107.7 . . ?
C10 C3 H3B 86.7 7_575 . ?
H3A C3 H3B 108.2 . . ?
C1 C3 H1A 65.7(18) 7_575 7_575 ?
O1 C3 H1A 153(3) 7_575 7_575 ?
O2 C3 H1A 100.1(14) . 7_575 ?
C4 C3 H1A 139(2) . 7_575 ?
C10 C3 H1A 147.2(17) 7_575 7_575 ?
H3A C3 H1A 28.4 . 7_575 ?
H3B C3 H1A 90.0 . 7_575 ?
C10 C4 O3 48(3) 7_575 . ?
C10 C4 O1 73(2) 7_575 7_575 ?
O3 C4 O1 70.4(9) . 7_575 ?
C10 C4 C3 103(3) 7_575 . ?
O3 C4 C3 111.1(13) . . ?
O1 C4 C3 40.8(8) 7_575 . ?
C10 C4 H4A 67.9 7_575 . ?
O3 C4 H4A 108.0 . . ?
O1 C4 H4A 122.5 7_575 . ?
C3 C4 H4A 111.7 . . ?
C10 C4 H4B 148.4 7_575 . ?
O3 C4 H4B 110.2 . . ?
O1 C4 H4B 126.6 7_575 . ?
C3 C4 H4B 107.5 . . ?
H4A C4 H4B 108.3 . . ?
C10 C4 H10B 91(3) 7_575 7_575 ?
O3 C4 H10B 67(2) . 7_575 ?
O1 C4 H10B 133(3) 7_575 7_575 ?
C3 C4 H10B 158(4) . 7_575 ?
H4A C4 H10B 88.8 . 7_575 ?
H4B C4 H10B 57.0 . 7_575 ?
C9 C5 O5 119(6) 7_575 7_575 ?
C9 C5 O3 52(5) 7_575 . ?
O5 C5 O3 67.5(11) 7_575 . ?
C9 C5 C6 161(7) 7_575 . ?
O5 C5 C6 42.2(9) 7_575 . ?
O3 C5 C6 109.5(15) . . ?
C9 C5 C10 17(6) 7_575 7_575 ?
O5 C5 C10 103.8(14) 7_575 7_575 ?
O3 C5 C10 37.1(9) . 7_575 ?
C6 C5 C10 145.9(16) . 7_575 ?
C9 C5 H5A 76.7 7_575 . ?
O5 C5 H5A 129.6 7_575 . ?
O3 C5 H5A 109.7 . . ?
C6 C5 H5A 110.9 . . ?
C10 C5 H5A 92.7 7_575 . ?
C9 C5 H5B 82.4 7_575 . ?
O5 C5 H5B 120.3 7_575 . ?
O3 C5 H5B 107.9 . . ?
C6 C5 H5B 110.3 . . ?
C10 C5 H5B 83.3 7_575 . ?
H5A C5 H5B 108.5 . . ?
C9 C5 H9A 72(9) 7_575 7_575 ?
O5 C5 H9A 123(5) 7_575 7_575 ?
O3 C5 H9A 99(3) . 7_575 ?
C6 C5 H9A 112(3) . 7_575 ?
C10 C5 H9A 86.5(17) 7_575 7_575 ?
H5A C5 H9A 11.0 . 7_575 ?
H5B C5 H9A 116.7 . 7_575 ?
C9 C5 H9B 83(10) 7_575 7_575 ?
O5 C5 H9B 130(4) 7_575 7_575 ?
O3 C5 H9B 117(3) . 7_575 ?
C6 C5 H9B 112(3) . 7_575 ?
C10 C5 H9B 88(2) 7_575 7_575 ?
H5A C5 H9B 97.5 . 7_575 ?
H5B C5 H9B 11.8 . 7_575 ?
H9A C5 H9B 106.2 7_575 7_575 ?
C8 C6 O5 113(2) 7_575 7_575 ?
C8 C6 O4 43.0(18) 7_575 . ?
O5 C6 O4 74.8(10) 7_575 . ?
C8 C6 C5 149(3) 7_575 . ?
O5 C6 C5 53.5(12) 7_575 . ?
O4 C6 C5 108.8(15) . . ?
C8 C6 C9 149(3) 7_575 7_575 ?
O5 C6 C9 50.0(10) 7_575 7_575 ?
O4 C6 C9 107.5(13) . 7_575 ?
C5 C6 C9 3.7(14) . 7_575 ?
C8 C6 H6A 78.9 7_575 . ?
O5 C6 H6A 162.1 7_575 . ?
O4 C6 H6A 110.4 . . ?
C5 C6 H6A 109.4 . . ?
C9 C6 H6A 113.0 7_575 . ?
C8 C6 H6B 93.7 7_575 . ?
O5 C6 H6B 84.7 7_575 . ?
O4 C6 H6B 109.5 . . ?
C5 C6 H6B 110.2 . . ?
C9 C6 H6B 107.9 7_575 . ?
H6A C6 H6B 108.5 . . ?
O4 C7 O4 63.2(10) . 7_575 ?
O4 C7 C8 103.3(12) . . ?
O4 C7 C8 40.4(7) 7_575 . ?
O4 C7 C8 40.4(7) . 7_575 ?
O4 C7 C8 103.3(12) 7_575 7_575 ?
C8 C7 C8 141.7(19) . 7_575 ?
O4 C7 Na1 49.8(6) . . ?
O4 C7 Na1 49.8(6) 7_575 . ?
C8 C7 Na1 80.1(7) . . ?
C8 C7 Na1 80.1(7) 7_575 . ?
O4 C7 H7A 113.7 . . ?
O4 C7 H7A 123.0 7_575 . ?
C8 C7 H7A 112.6 . . ?
C8 C7 H7A 97.3 7_575 . ?
Na1 C7 H7A 83.4 . . ?
O4 C7 H7B 109.5 . . ?
O4 C7 H7B 126.2 7_575 . ?
C8 C7 H7B 108.7 . . ?
C8 C7 H7B 81.8 7_575 . ?
Na1 C7 H7B 159.3 . . ?
H7A C7 H7B 108.8 . . ?
O4 C7 H7A 123.0(7) . 7_575 ?
O4 C7 H7A 113.7(7) 7_575 7_575 ?
C8 C7 H7A 97.3(10) . 7_575 ?
C8 C7 H7A 112.6(10) 7_575 7_575 ?
Na1 C7 H7A 83.4(3) . 7_575 ?
H7A C7 H7A 15.7 . 7_575 ?
H7B C7 H7A 112.9 . 7_575 ?
O4 C7 H7B 126.2(7) . 7_575 ?
O4 C7 H7B 109.5(7) 7_575 7_575 ?
C8 C7 H7B 81.8(7) . 7_575 ?
C8 C7 H7B 108.7(7) 7_575 7_575 ?
Na1 C7 H7B 159.34(19) . 7_575 ?
H7A C7 H7B 112.9 . 7_575 ?
H7B C7 H7B 28.4 . 7_575 ?
H7A C7 H7B 108.8 7_575 7_575 ?
C6 C8 O4 109(2) 7_575 7_575 ?
C6 C8 O5 40.0(17) 7_575 . ?
O4 C8 O5 73.8(11) 7_575 . ?
C6 C8 C7 150(3) 7_575 . ?
O4 C8 C7 56.9(9) 7_575 . ?
O5 C8 C7 112.5(12) . . ?
C6 C8 H8A 78.1 7_575 . ?
O4 C8 H8A 163.2 7_575 . ?
O5 C8 H8A 106.7 . . ?
C7 C8 H8A 109.2 . . ?
C6 C8 H8B 93.3 7_575 . ?
O4 C8 H8B 86.8 7_575 . ?
O5 C8 H8B 109.4 . . ?
C7 C8 H8B 110.5 . . ?
H8A C8 H8B 108.3 . . ?
C5 C9 O3 115(6) 7_575 7_575 ?
C5 C9 O5 48(5) 7_575 . ?
O3 C9 O5 67.1(11) 7_575 . ?
C5 C9 C10 159(7) 7_575 . ?
O3 C9 C10 46.6(11) 7_575 . ?
O5 C9 C10 112.6(15) . . ?
C5 C9 C6 15(6) 7_575 7_575 ?
O3 C9 C6 100.0(13) 7_575 7_575 ?
O5 C9 C6 33.1(7) . 7_575 ?
C10 C9 C6 145.4(15) . 7_575 ?
C5 C9 H9A 87.8 7_575 . ?
O3 C9 H9A 116.7 7_575 . ?
O5 C9 H9A 108.9 . . ?
C10 C9 H9A 110.0 . . ?
C6 C9 H9A 92.0 7_575 . ?
C5 C9 H9B 75.5 7_575 . ?
O3 C9 H9B 133.7 7_575 . ?
O5 C9 H9B 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C6 C9 H9B 88.2 7_575 . ?
H9A C9 H9B 108.3 . . ?
C5 C9 H5A 82(8) 7_575 7_575 ?
O3 C9 H5A 128(5) 7_575 7_575 ?
O5 C9 H5A 111(3) . 7_575 ?
C10 C9 H5A 118(3) . 7_575 ?
C6 C9 H5A 89.0(19) 7_575 7_575 ?
H9A C9 H5A 11.7 . 7_575 ?
H9B C9 H5A 96.9 . 7_575 ?
C5 C9 H5B 77(10) 7_575 7_575 ?
O3 C9 H5B 122(4) 7_575 7_575 ?
O5 C9 H5B 102(3) . 7_575 ?
C10 C9 H5B 103(3) . 7_575 ?
C6 C9 H5B 87.6(18) 7_575 7_575 ?
H9A C9 H5B 119.9 . 7_575 ?
H9B C9 H5B 11.6 . 7_575 ?
H5A C9 H5B 108.5 7_575 7_575 ?
C4 C10 O3 105(4) 7_575 7_575 ?
C4 C10 O1 80(2) 7_575 . ?
O3 C10 O1 81.9(13) 7_575 . ?
C4 C10 C9 156(4) 7_575 . ?
O3 C10 C9 54.0(12) 7_575 . ?
O1 C10 C9 106.4(17) . . ?
C4 C10 C3 56(2) 7_575 7_575 ?
O3 C10 C3 112.5(14) 7_575 7_575 ?
O1 C10 C3 35.6(7) . 7_575 ?
C9 C10 C3 139.4(19) . 7_575 ?
C4 C10 C5 154(4) 7_575 7_575 ?
O3 C10 C5 50.7(10) 7_575 7_575 ?
O1 C10 C5 102.8(15) . 7_575 ?
C9 C10 C5 4.1(14) . 7_575 ?
C3 C10 C5 136.5(17) 7_575 7_575 ?
C4 C10 H10A 91.7 7_575 . ?
O3 C10 H10A 161.0 7_575 . ?
O1 C10 H10A 110.3 . . ?
C9 C10 H10A 107.5 . . ?
C3 C10 H10A 84.2 7_575 . ?
C5 C10 H10A 111.0 7_575 . ?
C4 C10 H10B 45.7 7_575 . ?
O3 C10 H10B 78.4 7_575 . ?
O1 C10 H10B 112.1 . . ?
C9 C10 H10B 111.9 . . ?
C3 C10 H10B 99.9 7_575 . ?
C5 C10 H10B 112.0 7_575 . ?
H10A C10 H10B 108.6 . . ?
C4 C10 H4A 72(2) 7_575 7_575 ?
O3 C10 H4A 146(3) 7_575 7_575 ?
O1 C10 H4A 129(2) . 7_575 ?
C9 C10 H4A 117(2) . 7_575 ?
C3 C10 H4A 94.1(17) 7_575 7_575 ?
C5 C10 H4A 121(2) 7_575 7_575 ?
H10A C10 H4A 32.9 . 7_575 ?
H10B C10 H4A 76.0 . 7_575 ?

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 H10A Br1 0.97 3.00 3.88(2) 150.8 5_666 yes
C6 H6B Br1 0.97 3.09 4.022(19) 161.6 4_566 yes
C3 H3A Br1 0.96 2.99 3.756(15) 137.5 8_665 yes

_refine_diff_density_max         1.074
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.131



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 2098430'
loop_
_audit_author_name
_audit_author_address
'guo-jun yuan'
;nanjing xiaozhuang university
China
;
_audit_update_record             
;
2021-07-22 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H20 Br3 Na O5 Pb'
_chemical_formula_sum            'C10 H20 Br3 Na O5 Pb'
_chemical_formula_weight         690.17

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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.
;

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'

_cell_length_a                   7.9192(3)
_cell_length_b                   13.9256(6)
_cell_length_c                   16.7036(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1842.07(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    330(2)
_cell_measurement_reflns_used    5718
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.36

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.489
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    15.701
_shelx_estimated_absorpt_T_min   0.277
_shelx_estimated_absorpt_T_max   0.303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2833
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      330(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_source.type              microfocus
_diffrn_radiation_type           MoK\a
_diffrn_source.source            'Ius 2.0'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            17549
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.439
_diffrn_reflns_theta_max         27.541
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2186
_reflns_number_gt                1540
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0177P)²+1.9963P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00133(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2186
_refine_ls_number_parameters     158
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0577
_refine_ls_wR_factor_gt          0.0518
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.67044(3) 0.750000 0.74971(2) 0.03961(11) Uani 1 2 d S T P . .
Br1 Br 0.42815(6) 0.60491(3) 0.81360(3) 0.05283(17) Uani 1 1 d . . . . .
Br2 Br 0.42407(10) 0.750000 0.60738(5) 0.0574(2) Uani 1 2 d S T P . .
Na1 Na 0.5619(3) 0.750000 0.44417(17) 0.0503(7) Uani 1 2 d S T P . .
O1 O 0.4799(12) 0.6273(6) 0.3499(6) 0.086(3) Uani 0.5 1 d D U P . .
O2 O 0.3463(12) 0.8036(6) 0.3563(6) 0.079(3) Uani 0.5 1 d D U P . .
O3 O 0.5772(10) 0.9194(6) 0.4296(5) 0.066(2) Uani 0.5 1 d D U P . .
O4 O 0.8523(9) 0.7997(5) 0.4272(5) 0.061(2) Uani 0.5 1 d D U P . .
O5 O 0.7450(11) 0.6157(5) 0.4488(5) 0.068(2) Uani 0.5 1 d D U P . .
C1 C 0.3105(18) 0.6460(11) 0.3290(12) 0.093(6) Uani 0.5 1 d D U P . .
H1A H 0.280942 0.602178 0.286583 0.112 Uiso 0.5 1 d R U P . .
H1B H 0.237872 0.633448 0.374094 0.112 Uiso 0.5 1 d R U P . .
C2 C 0.2899(13) 0.750000 0.2946(7) 0.086(3) Uani 1 2 d DS TU P . .
H2A H 0.353442 0.761170 0.246349 0.103 Uiso 0.5 1 d R U P . .
H2B H 0.172641 0.762560 0.283789 0.103 Uiso 0.5 1 d R U P . .
C3 C 0.370(2) 0.8972(8) 0.3264(9) 0.077(4) Uani 0.5 1 d D U P . .
H3A H 0.269196 0.923768 0.302817 0.092 Uiso 0.5 1 d R U P . .
H3B H 0.455696 0.893948 0.285687 0.092 Uiso 0.5 1 d R U P . .
C4 C 0.4351(17) 0.9592(11) 0.3903(10) 0.074(4) Uani 0.5 1 d D U P . .
H4A H 0.465549 1.021816 0.370610 0.089 Uiso 0.5 1 d R U P . .
H4B H 0.345340 0.966695 0.428680 0.089 Uiso 0.5 1 d R U P . .
C5 C 0.7379(19) 0.9541(17) 0.4072(19) 0.088(8) Uani 0.5 1 d D U P . .
H5A H 0.745263 1.021290 0.420464 0.106 Uiso 0.5 1 d R U P . .
H5B H 0.749963 0.947309 0.350013 0.106 Uiso 0.5 1 d R U P . .
C6 C 0.8695(18) 0.8983(8) 0.4492(10) 0.063(4) Uani 0.5 1 d D U P . .
H6A H 0.978903 0.922242 0.434048 0.075 Uiso 0.5 1 d R U P . .
H6B H 0.857274 0.905111 0.506377 0.075 Uiso 0.5 1 d R U P . .
C7 C 0.9427(12) 0.750000 0.4807(7) 0.092(3) Uani 1 2 d DS TU P . .
H7A H 0.905608 0.759500 0.535069 0.110 Uiso 0.5 1 d R U P . .
H7B H 1.060177 0.766940 0.476865 0.110 Uiso 0.5 1 d R U P . .
C8 C 0.9179(17) 0.6438(10) 0.4500(12) 0.087(5) Uani 0.5 1 d D U P . .
H8A H 0.974025 0.601360 0.486937 0.104 Uiso 0.5 1 d R U P . .
H8B H 0.967887 0.635101 0.397866 0.104 Uiso 0.5 1 d R U P . .
C9 C 0.698(2) 0.5362(14) 0.4009(15) 0.061(5) Uani 0.5 1 d D U P . .
H9A H 0.727475 0.477333 0.427736 0.074 Uiso 0.5 1 d R U P . .
H9B H 0.759947 0.539253 0.351354 0.074 Uiso 0.5 1 d R U P . .
C10 C 0.5137(19) 0.5385(11) 0.3847(13) 0.086(6) Uani 0.5 1 d D U P . .
H10A H 0.493588 0.488986 0.345566 0.103 Uiso 0.5 1 d R U P . .
H10B H 0.445838 0.525114 0.431306 0.103 Uiso 0.5 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.9837(5) . ?
Pb1 Br1 2.9838(5) 7_575 ?
Pb1 Br1 3.0604(5) 4_566 ?
Pb1 Br1 3.0604(5) 6_657 ?
Pb1 Br2 3.0755(8) . ?
Pb1 Br2 3.1196(8) 6_657 ?
Br2 Na1 2.937(3) . ?
Na1 O5 2.367(8) 7_575 ?
Na1 O5 2.367(8) . ?
Na1 O2 2.372(9) . ?
Na1 O2 2.372(9) 7_575 ?
Na1 O3 2.375(8) . ?
Na1 O3 2.375(8) 7_575 ?
Na1 O1 2.413(10) . ?
Na1 O1 2.413(10) 7_575 ?
Na1 O4 2.418(8) . ?
Na1 O4 2.418(8) 7_575 ?
Na1 C7 3.077(10) . ?
O1 C3 1.015(15) 7_575 ?
O1 C10 1.393(14) . ?
O1 C1 1.410(13) . ?
O1 C4 1.425(18) 7_575 ?
O1 O2 1.434(12) 7_575 ?
O1 O3 1.671(12) 7_575 ?
O2 C1 0.884(16) 7_575 ?
O2 C2 1.349(10) . ?
O2 C3 1.407(13) . ?
O2 O2 1.494(17) 7_575 ?
O3 C10 1.077(19) 7_575 ?
O3 C9 1.235(18) 7_575 ?
O3 C5 1.411(16) . ?
O3 C4 1.415(14) . ?
O3 O5 1.451(11) 7_575 ?
O3 H10B 1.296(17) 7_575 ?
O4 C8 1.017(16) 7_575 ?
O4 C7 1.337(9) . ?
O4 O4 1.383(15) 7_575 ?
O4 C6 1.428(12) . ?
O4 O5 1.497(10) 7_575 ?
O5 C6 1.006(14) 7_575 ?
O5 C5 1.20(2) 7_575 ?
O5 C9 1.416(14) . ?
O5 C8 1.425(13) . ?
C1 C3 0.764(17) 7_575 ?
C1 C2 1.567(14) . ?
C1 C4 2.04(2) 7_575 ?
C1 H1A 0.9639 . ?
C1 H1B 0.9633 . ?
C2 H2A 0.9636 . ?
C2 H2B 0.9620 . ?
C2 H2A 0.9636 7_575 ?
C2 H2B 0.9619 7_575 ?
C3 C4 1.467(15) . ?
C3 C10 1.75(2) 7_575 ?
C3 H3A 0.9625 . ?
C3 H3B 0.9633 . ?
C4 C10 0.63(2) 7_575 ?
C4 H4A 0.9632 . ?
C4 H4B 0.9629 . ?
C4 H10B 0.72(3) 7_575 ?
C5 C9 0.36(2) 7_575 ?
C5 C6 1.478(16) . ?
C5 C10 1.82(2) 7_575 ?
C5 H5A 0.9631 . ?
C5 H5B 0.9644 . ?
C5 H9A 1.02(5) 7_575 ?
C5 H9B 0.95(5) 7_575 ?
C6 C8 0.701(15) 7_575 ?
C6 C9 1.83(2) 7_575 ?
C6 H6A 0.9622 . ?
C6 H6B 0.9645 . ?
C7 C8 1.577(13) . ?
C7 C8 1.577(13) 7_575 ?
C7 H7A 0.9643 . ?
C7 H7B 0.9619 . ?
C7 H7A 0.9643 7_575 ?
C7 H7B 0.9618 7_575 ?
C8 H8A 0.9635 . ?
C8 H8B 0.9640 . ?
C9 C10 1.484(15) . ?
C9 H9A 0.9630 . ?
C9 H9B 0.9638 . ?
C10 H10A 0.9635 . ?
C10 H10B 0.9636 . ?

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 85.24(2) . 7_575 ?
Br1 Pb1 Br1 178.187(16) . 4_566 ?
Br1 Pb1 Br1 96.049(16) 7_575 4_566 ?
Br1 Pb1 Br1 96.048(16) . 6_657 ?
Br1 Pb1 Br1 178.188(16) 7_575 6_657 ?
Br1 Pb1 Br1 82.63(2) 4_566 6_657 ?
Br1 Pb1 Br2 82.446(16) . . ?
Br1 Pb1 Br2 82.446(16) 7_575 . ?
Br1 Pb1 Br2 98.970(17) 4_566 . ?
Br1 Pb1 Br2 98.970(17) 6_657 . ?
Br1 Pb1 Br2 98.067(17) . 6_657 ?
Br1 Pb1 Br2 98.068(17) 7_575 6_657 ?
Br1 Pb1 Br2 80.507(16) 4_566 6_657 ?
Br1 Pb1 Br2 80.507(16) 6_657 6_657 ?
Br2 Pb1 Br2 179.30(2) . 6_657 ?
Pb1 Br1 Pb1 81.846(12) . 6_557 ?
Na1 Br2 Pb1 118.81(6) . . ?
Na1 Br2 Pb1 161.74(6) . 6_557 ?
Pb1 Br2 Pb1 79.452(19) . 6_557 ?
O5 Na1 O5 104.4(4) 7_575 . ?
O5 Na1 O2 102.3(3) 7_575 . ?
O5 Na1 O2 135.2(3) . . ?
O5 Na1 O2 135.2(3) 7_575 7_575 ?
O5 Na1 O2 102.3(3) . 7_575 ?
O2 Na1 O2 36.7(4) . 7_575 ?
O5 Na1 O3 35.6(3) 7_575 . ?
O5 Na1 O3 139.2(3) . . ?
O2 Na1 O3 70.2(3) . . ?
O2 Na1 O3 106.6(3) 7_575 . ?
O5 Na1 O3 139.2(3) 7_575 7_575 ?
O5 Na1 O3 35.6(3) . 7_575 ?
O2 Na1 O3 106.6(3) . 7_575 ?
O2 Na1 O3 70.2(3) 7_575 7_575 ?
O3 Na1 O3 166.9(4) . 7_575 ?
O5 Na1 O1 138.2(3) 7_575 . ?
O5 Na1 O1 68.1(3) . . ?
O2 Na1 O1 68.0(3) . . ?
O2 Na1 O1 34.9(3) 7_575 . ?
O3 Na1 O1 130.6(3) . . ?
O3 Na1 O1 40.8(3) 7_575 . ?
O5 Na1 O1 68.1(3) 7_575 7_575 ?
O5 Na1 O1 138.2(3) . 7_575 ?
O2 Na1 O1 34.9(3) . 7_575 ?
O2 Na1 O1 68.0(3) 7_575 7_575 ?
O3 Na1 O1 40.8(3) . 7_575 ?
O3 Na1 O1 130.6(3) 7_575 7_575 ?
O1 Na1 O1 90.2(4) . 7_575 ?
O5 Na1 O4 36.4(3) 7_575 . ?
O5 Na1 O4 69.4(3) . . ?
O2 Na1 O4 121.5(3) . . ?
O2 Na1 O4 134.6(3) 7_575 . ?
O3 Na1 O4 69.8(3) . . ?
O3 Na1 O4 102.9(3) 7_575 . ?
O1 Na1 O4 112.5(3) . . ?
O1 Na1 O4 88.7(3) 7_575 . ?
O5 Na1 O4 69.4(3) 7_575 7_575 ?
O5 Na1 O4 36.4(3) . 7_575 ?
O2 Na1 O4 134.6(3) . 7_575 ?
O2 Na1 O4 121.5(3) 7_575 7_575 ?
O3 Na1 O4 102.9(3) . 7_575 ?
O3 Na1 O4 69.8(3) 7_575 7_575 ?
O1 Na1 O4 88.7(3) . 7_575 ?
O1 Na1 O4 112.5(3) 7_575 7_575 ?
O4 Na1 O4 33.2(4) . 7_575 ?
O5 Na1 Br2 101.4(2) 7_575 . ?
O5 Na1 Br2 101.4(2) . . ?
O2 Na1 Br2 107.9(3) . . ?
O2 Na1 Br2 107.9(3) 7_575 . ?
O3 Na1 Br2 96.6(2) . . ?
O3 Na1 Br2 96.6(2) 7_575 . ?
O1 Na1 Br2 120.4(2) . . ?
O1 Na1 Br2 120.4(2) 7_575 . ?
O4 Na1 Br2 117.5(2) . . ?
O4 Na1 Br2 117.5(2) 7_575 . ?
O5 Na1 C7 52.6(2) 7_575 . ?
O5 Na1 C7 52.7(2) . . ?
O2 Na1 C7 145.9(3) . . ?
O2 Na1 C7 145.9(3) 7_575 . ?
O3 Na1 C7 88.3(2) . . ?
O3 Na1 C7 88.3(2) 7_575 . ?
O1 Na1 C7 113.1(3) . . ?
O1 Na1 C7 113.1(3) 7_575 . ?
O4 Na1 C7 24.6(2) . . ?
O4 Na1 C7 24.6(2) 7_575 . ?
Br2 Na1 C7 100.4(2) . . ?
C3 O1 C10 91.6(12) 7_575 . ?
C3 O1 C1 31.7(9) 7_575 . ?
C10 O1 C1 116.7(11) . . ?
C3 O1 C4 71.7(10) 7_575 7_575 ?
C10 O1 C4 25.8(9) . 7_575 ?
C1 O1 C4 92.1(10) . 7_575 ?
C3 O1 O2 67.7(9) 7_575 7_575 ?
C10 O1 O2 134.9(11) . 7_575 ?
C1 O1 O2 36.2(7) . 7_575 ?
C4 O1 O2 110.3(10) 7_575 7_575 ?
C3 O1 O3 125.0(12) 7_575 7_575 ?
C10 O1 O3 39.9(8) . 7_575 ?
C1 O1 O3 135.0(11) . 7_575 ?
C4 O1 O3 53.7(7) 7_575 7_575 ?
O2 O1 O3 122.8(8) 7_575 7_575 ?
C3 O1 Na1 136.1(11) 7_575 . ?
C10 O1 Na1 107.7(10) . . ?
C1 O1 Na1 106.6(10) . . ?
C4 O1 Na1 110.8(9) 7_575 . ?
O2 O1 Na1 71.0(5) 7_575 . ?
O3 O1 Na1 68.4(5) 7_575 . ?
C1 O2 C2 86.5(13) 7_575 . ?
C1 O2 C3 28.9(11) 7_575 . ?
C2 O2 C3 106.5(9) . . ?
C1 O2 O1 70.5(11) 7_575 7_575 ?
C2 O2 O1 123.9(10) . 7_575 ?
C3 O2 O1 41.9(7) . 7_575 ?
C1 O2 O2 142.5(12) 7_575 7_575 ?
C2 O2 O2 56.4(5) . 7_575 ?
C3 O2 O2 157.7(8) . 7_575 ?
O1 O2 O2 132.1(5) 7_575 7_575 ?
C1 O2 Na1 143.2(12) 7_575 . ?
C2 O2 Na1 122.5(6) . . ?
C3 O2 Na1 114.6(8) . . ?
O1 O2 Na1 74.1(6) 7_575 . ?
O2 O2 Na1 71.6(2) 7_575 . ?
C10 O3 C9 79.5(12) 7_575 7_575 ?
C10 O3 C5 92.9(13) 7_575 . ?
C9 O3 C5 13.7(12) 7_575 . ?
C10 O3 C4 24.8(14) 7_575 . ?
C9 O3 C4 103.8(11) 7_575 . ?
C5 O3 C4 117.4(12) . . ?
C10 O3 O5 139.9(13) 7_575 7_575 ?
C9 O3 O5 63.0(8) 7_575 7_575 ?
C5 O3 O5 49.4(8) . 7_575 ?
C4 O3 O5 164.1(10) . 7_575 ?
C10 O3 O1 56.0(9) 7_575 7_575 ?
C9 O3 O1 104.0(14) 7_575 7_575 ?
C5 O3 O1 109.7(15) . 7_575 ?
C4 O3 O1 54.3(7) . 7_575 ?
O5 O3 O1 117.8(7) 7_575 7_575 ?
C10 O3 Na1 126.0(10) 7_575 . ?
C9 O3 Na1 125.2(11) 7_575 . ?
C5 O3 Na1 114.4(11) . . ?
C4 O3 Na1 113.3(7) . . ?
O5 O3 Na1 71.9(5) 7_575 . ?
O1 O3 Na1 70.8(4) 7_575 . ?
C10 O3 H10B 46.8(7) 7_575 7_575 ?
C9 O3 H10B 109.3(12) 7_575 7_575 ?
C5 O3 H10B 121.7(13) . 7_575 ?
C4 O3 H10B 30.6(13) . 7_575 ?
O5 O3 H10B 158.5(10) 7_575 7_575 ?
O1 O3 H10B 83.1(9) 7_575 7_575 ?
Na1 O3 H10B 123.3(9) . 7_575 ?
C8 O4 C7 82.9(10) 7_575 . ?
C8 O4 O4 140.7(9) 7_575 7_575 ?
C7 O4 O4 58.8(4) . 7_575 ?
C8 O4 C6 27.2(9) 7_575 . ?
C7 O4 C6 106.0(8) . . ?
O4 O4 C6 164.1(7) 7_575 . ?
C8 O4 O5 65.9(8) 7_575 7_575 ?
C7 O4 O5 123.4(8) . 7_575 ?
O4 O4 O5 141.9(4) 7_575 7_575 ?
C6 O4 O5 40.1(6) . 7_575 ?
C8 O4 Na1 131.6(11) 7_575 . ?
C7 O4 Na1 106.5(6) . . ?
O4 O4 Na1 73.38(18) 7_575 . ?
C6 O4 Na1 109.6(7) . . ?
O5 O4 Na1 69.9(5) 7_575 . ?
C6 O5 C5 83.8(11) 7_575 7_575 ?
C6 O5 C9 96.3(11) 7_575 . ?
C5 O5 C9 12.6(12) 7_575 . ?
C6 O5 C8 27.1(8) 7_575 . ?
C5 O5 C8 106.0(12) 7_575 . ?
C9 O5 C8 118.4(11) . . ?
C6 O5 O3 146.5(10) 7_575 7_575 ?
C5 O5 O3 63.6(8) 7_575 7_575 ?
C9 O5 O3 51.0(8) . 7_575 ?
C8 O5 O3 167.3(10) . 7_575 ?
C6 O5 O4 66.3(8) 7_575 7_575 ?
C5 O5 O4 121.7(16) 7_575 7_575 ?
C9 O5 O4 129.0(13) . 7_575 ?
C8 O5 O4 40.6(7) . 7_575 ?
O3 O5 O4 137.0(8) 7_575 7_575 ?
C6 O5 Na1 138.9(9) 7_575 . ?
C5 O5 Na1 126.4(13) 7_575 . ?
C9 O5 Na1 116.0(9) . . ?
C8 O5 Na1 111.8(7) . . ?
O3 O5 Na1 72.5(5) 7_575 . ?
O4 O5 Na1 73.6(4) 7_575 . ?
C3 C1 O2 117(2) 7_575 7_575 ?
C3 C1 O1 44.3(14) 7_575 . ?
O2 C1 O1 73.3(12) 7_575 . ?
C3 C1 C2 140(3) 7_575 . ?
O2 C1 C2 59.2(11) 7_575 . ?
O1 C1 C2 111.1(11) . . ?
C3 C1 C4 33.6(19) 7_575 7_575 ?
O2 C1 C4 98.9(14) 7_575 7_575 ?
O1 C1 C4 44.3(6) . 7_575 ?
C2 C1 C4 153.8(11) . 7_575 ?
C3 C1 Na1 90.5(18) 7_575 . ?
O2 C1 Na1 27.1(9) 7_575 . ?
O1 C1 Na1 47.7(7) . . ?
C2 C1 Na1 82.1(8) . . ?
C4 C1 Na1 73.5(6) 7_575 . ?
C3 C1 H1A 67.0 7_575 . ?
O2 C1 H1A 163.7 7_575 . ?
O1 C1 H1A 107.2 . . ?
C2 C1 H1A 106.9 . . ?
C4 C1 H1A 91.9 7_575 . ?
Na1 C1 H1A 154.3 . . ?
C3 C1 H1B 105.6 7_575 . ?
O2 C1 H1B 86.1 7_575 . ?
O1 C1 H1B 110.0 . . ?
C2 C1 H1B 113.0 . . ?
C4 C1 H1B 76.5 7_575 . ?
Na1 C1 H1B 89.0 . . ?
H1A C1 H1B 108.4 . . ?
O2 C2 O2 67.3(9) . 7_575 ?
O2 C2 C1 34.3(7) . 7_575 ?
O2 C2 C1 101.4(11) 7_575 7_575 ?
O2 C2 C1 101.4(11) . . ?
O2 C2 C1 34.3(7) 7_575 . ?
C1 C2 C1 135.2(17) 7_575 . ?
O2 C2 H2A 112.1 . . ?
O2 C2 H2A 123.8 7_575 . ?
C1 C2 H2A 95.9 7_575 . ?
C1 C2 H2A 113.7 . . ?
O2 C2 H2B 111.3 . . ?
O2 C2 H2B 124.4 7_575 . ?
C1 C2 H2B 90.1 7_575 . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.5 . . ?
O2 C2 H2A 123.8(6) . 7_575 ?
O2 C2 H2A 112.1(6) 7_575 7_575 ?
C1 C2 H2A 113.7(9) 7_575 7_575 ?
C1 C2 H2A 95.9(9) . 7_575 ?
H2A C2 H2A 18.6 . 7_575 ?
H2B C2 H2A 112.1 . 7_575 ?
O2 C2 H2B 124.4(6) . 7_575 ?
O2 C2 H2B 111.3(6) 7_575 7_575 ?
C1 C2 H2B 109.7(6) 7_575 7_575 ?
C1 C2 H2B 90.1(6) . 7_575 ?
H2A C2 H2B 112.1 . 7_575 ?
H2B C2 H2B 21.0 . 7_575 ?
H2A C2 H2B 108.5 7_575 7_575 ?
C1 C3 O1 104.0(19) 7_575 7_575 ?
C1 C3 O2 34.0(15) 7_575 . ?
O1 C3 O2 70.5(9) 7_575 . ?
C1 C3 C4 130(3) 7_575 . ?
O1 C3 C4 67.2(11) 7_575 . ?
O2 C3 C4 109.4(12) . . ?
C1 C3 C10 141(3) 7_575 7_575 ?
O1 C3 C10 52.8(9) 7_575 7_575 ?
O2 C3 C10 111.3(12) . 7_575 ?
C4 C3 C10 20.3(9) . 7_575 ?
C1 C3 H3A 79.5 7_575 . ?
O1 C3 H3A 176.4 7_575 . ?
O2 C3 H3A 113.1 . . ?
C4 C3 H3A 111.3 . . ?
C10 C3 H3A 124.8 7_575 . ?
C1 C3 H3B 116.0 7_575 . ?
O1 C3 H3B 69.5 7_575 . ?
O2 C3 H3B 107.5 . . ?
C4 C3 H3B 107.0 . . ?
C10 C3 H3B 87.5 7_575 . ?
H3A C3 H3B 108.3 . . ?
C1 C3 H1A 66.4(15) 7_575 7_575 ?
O1 C3 H1A 153(2) 7_575 7_575 ?
O2 C3 H1A 99.0(11) . 7_575 ?
C4 C3 H1A 138.7(18) . 7_575 ?
C10 C3 H1A 148.5(15) 7_575 7_575 ?
H3A C3 H1A 27.6 . 7_575 ?
H3B C3 H1A 91.6 . 7_575 ?
C10 C4 O3 46(3) 7_575 . ?
C10 C4 O1 74(2) 7_575 7_575 ?
O3 C4 O1 72.0(8) . 7_575 ?
C10 C4 C3 106(3) 7_575 . ?
O3 C4 C3 112.8(11) . . ?
O1 C4 C3 41.1(7) 7_575 . ?
C10 C4 C1 116(3) 7_575 7_575 ?
O3 C4 C1 109.7(10) . 7_575 ?
O1 C4 C1 43.7(7) 7_575 7_575 ?
C3 C4 C1 16.7(9) . 7_575 ?
C10 C4 H4A 69.8 7_575 . ?
O3 C4 H4A 108.3 . . ?
O1 C4 H4A 122.7 7_575 . ?
C3 C4 H4A 111.9 . . ?
C1 C4 H4A 126.8 7_575 . ?
C10 C4 H4B 145.3 7_575 . ?
O3 C4 H4B 108.7 . . ?
O1 C4 H4B 126.3 7_575 . ?
C3 C4 H4B 106.7 . . ?
C1 C4 H4B 93.1 7_575 . ?
H4A C4 H4B 108.3 . . ?
C10 C4 H10B 91(3) 7_575 7_575 ?
O3 C4 H10B 65.6(17) . 7_575 ?
O1 C4 H10B 132(3) 7_575 7_575 ?
C3 C4 H10B 155(3) . 7_575 ?
C1 C4 H10B 138(3) 7_575 7_575 ?
H4A C4 H10B 91.1 . 7_575 ?
H4B C4 H10B 54.8 . 7_575 ?
C9 C5 O5 121(5) 7_575 7_575 ?
C9 C5 O3 54(4) 7_575 . ?
O5 C5 O3 67.0(11) 7_575 . ?
C9 C5 C6 163(6) 7_575 . ?
O5 C5 C6 42.6(8) 7_575 . ?
O3 C5 C6 109.3(15) . . ?
C9 C5 C10 20(5) 7_575 7_575 ?
O5 C5 C10 102.2(13) 7_575 7_575 ?
O3 C5 C10 36.3(8) . 7_575 ?
C6 C5 C10 144.8(15) . 7_575 ?
C9 C5 H5A 75.9 7_575 . ?
O5 C5 H5A 130.7 7_575 . ?
O3 C5 H5A 109.0 . . ?
C6 C5 H5A 111.0 . . ?
C10 C5 H5A 93.0 7_575 . ?
C9 C5 H5B 80.6 7_575 . ?
O5 C5 H5B 119.4 7_575 . ?
O3 C5 H5B 108.6 . . ?
C6 C5 H5B 110.4 . . ?
C10 C5 H5B 84.2 7_575 . ?
H5A C5 H5B 108.5 . . ?
C9 C5 H9A 71(8) 7_575 7_575 ?
O5 C5 H9A 125(4) 7_575 7_575 ?
O3 C5 H9A 99(2) . 7_575 ?
C6 C5 H9A 113(3) . 7_575 ?
C10 C5 H9A 86.4(15) 7_575 7_575 ?
H5A C5 H9A 10.4 . 7_575 ?
H5B C5 H9A 115.7 . 7_575 ?
C9 C5 H9B 81(8) 7_575 7_575 ?
O5 C5 H9B 130(4) 7_575 7_575 ?
O3 C5 H9B 117(3) . 7_575 ?
C6 C5 H9B 113(3) . 7_575 ?
C10 C5 H9B 88(2) 7_575 7_575 ?
H5A C5 H9B 96.9 . 7_575 ?
H5B C5 H9B 12.2 . 7_575 ?
H9A C5 H9B 104.7 7_575 7_575 ?
C8 C6 O5 112(2) 7_575 7_575 ?
C8 C6 O4 41.6(16) 7_575 . ?
O5 C6 O4 73.6(9) 7_575 . ?
C8 C6 C5 147(3) 7_575 . ?
O5 C6 C5 53.6(10) 7_575 . ?
O4 C6 C5 108.4(14) . . ?
C8 C6 C9 147(3) 7_575 7_575 ?
O5 C6 C9 50.5(8) 7_575 7_575 ?
O4 C6 C9 107.2(11) . 7_575 ?
C5 C6 C9 3.3(12) . 7_575 ?
C8 C6 H6A 78.6 7_575 . ?
O5 C6 H6A 161.6 7_575 . ?
O4 C6 H6A 110.6 . . ?
C5 C6 H6A 109.1 . . ?
C9 C6 H6A 112.4 7_575 . ?
C8 C6 H6B 96.8 7_575 . ?
O5 C6 H6B 85.8 7_575 . ?
O4 C6 H6B 109.8 . . ?
C5 C6 H6B 110.3 . . ?
C9 C6 H6B 108.3 7_575 . ?
H6A C6 H6B 108.5 . . ?
O4 C7 O4 62.3(8) . 7_575 ?
O4 C7 C8 101.6(10) . . ?
O4 C7 C8 39.8(6) 7_575 . ?
O4 C7 C8 39.8(6) . 7_575 ?
O4 C7 C8 101.6(10) 7_575 7_575 ?
C8 C7 C8 139.3(17) . 7_575 ?
O4 C7 Na1 48.9(5) . . ?
O4 C7 Na1 48.9(5) 7_575 . ?
C8 C7 Na1 79.3(6) . . ?
C8 C7 Na1 79.3(6) 7_575 . ?
O4 C7 H7A 113.3 . . ?
O4 C7 H7A 122.5 7_575 . ?
C8 C7 H7A 113.4 . . ?
C8 C7 H7A 98.0 7_575 . ?
Na1 C7 H7A 83.6 . . ?
O4 C7 H7B 110.3 . . ?
O4 C7 H7B 126.9 7_575 . ?
C8 C7 H7B 109.2 . . ?
C8 C7 H7B 82.5 7_575 . ?
Na1 C7 H7B 159.2 . . ?
H7A C7 H7B 108.8 . . ?
O4 C7 H7A 122.5(6) . 7_575 ?
O4 C7 H7A 113.3(6) 7_575 7_575 ?
C8 C7 H7A 98.0(9) . 7_575 ?
C8 C7 H7A 113.4(8) 7_575 7_575 ?
Na1 C7 H7A 83.6(2) . 7_575 ?
H7A C7 H7A 15.8 . 7_575 ?
H7B C7 H7A 113.0 . 7_575 ?
O4 C7 H7B 126.9(6) . 7_575 ?
O4 C7 H7B 110.3(5) 7_575 7_575 ?
C8 C7 H7B 82.5(6) . 7_575 ?
C8 C7 H7B 109.2(6) 7_575 7_575 ?
Na1 C7 H7B 159.23(16) . 7_575 ?
H7A C7 H7B 113.0 . 7_575 ?
H7B C7 H7B 28.4 . 7_575 ?
H7A C7 H7B 108.8 7_575 7_575 ?
C6 C8 O4 111(2) 7_575 7_575 ?
C6 C8 O5 40.9(15) 7_575 . ?
O4 C8 O5 73.5(10) 7_575 . ?
C6 C8 C7 149(3) 7_575 . ?
O4 C8 C7 57.3(8) 7_575 . ?
O5 C8 C7 112.5(11) . . ?
C6 C8 H8A 75.5 7_575 . ?
O4 C8 H8A 161.9 7_575 . ?
O5 C8 H8A 106.5 . . ?
C7 C8 H8A 108.1 . . ?
C6 C8 H8B 95.9 7_575 . ?
O4 C8 H8B 88.3 7_575 . ?
O5 C8 H8B 110.3 . . ?
C7 C8 H8B 111.1 . . ?
H8A C8 H8B 108.2 . . ?
C5 C9 O3 112(5) 7_575 7_575 ?
C5 C9 O5 46(5) 7_575 . ?
O3 C9 O5 66.0(8) 7_575 . ?
C5 C9 C10 156(6) 7_575 . ?
O3 C9 C10 45.5(10) 7_575 . ?
O5 C9 C10 110.2(13) . . ?
C5 C9 C6 14(5) 7_575 7_575 ?
O3 C9 C6 98.9(11) 7_575 7_575 ?
O5 C9 C6 33.2(6) . 7_575 ?
C10 C9 C6 143.3(13) . 7_575 ?
C5 C9 H9A 88.2 7_575 . ?
O3 C9 H9A 115.7 7_575 . ?
O5 C9 H9A 109.8 . . ?
C10 C9 H9A 110.1 . . ?
C6 C9 H9A 92.2 7_575 . ?
C5 C9 H9B 77.5 7_575 . ?
O3 C9 H9B 134.9 7_575 . ?
O5 C9 H9B 108.4 . . ?
C10 C9 H9B 110.1 . . ?
C6 C9 H9B 88.7 7_575 . ?
H9A C9 H9B 108.2 . . ?
C5 C9 H5A 82(7) 7_575 7_575 ?
O3 C9 H5A 127(4) 7_575 7_575 ?
O5 C9 H5A 111(3) . 7_575 ?
C10 C9 H5A 118(3) . 7_575 ?
C6 C9 H5A 88.5(18) 7_575 7_575 ?
H9A C9 H5A 11.2 . 7_575 ?
H9B C9 H5A 97.6 . 7_575 ?
C5 C9 H5B 78(9) 7_575 7_575 ?
O3 C9 H5B 123(3) 7_575 7_575 ?
O5 C9 H5B 101(2) . 7_575 ?
C10 C9 H5B 105(3) . 7_575 ?
C6 C9 H5B 87.2(16) 7_575 7_575 ?
H9A C9 H5B 120.3 . 7_575 ?
H9B C9 H5B 12.1 . 7_575 ?
H5A C9 H5B 109.6 7_575 7_575 ?
C4 C10 O3 109(4) 7_575 7_575 ?
C4 C10 O1 80(2) 7_575 . ?
O3 C10 O1 84.1(12) 7_575 . ?
C4 C10 C9 161(4) 7_575 . ?
O3 C10 C9 54.9(10) 7_575 . ?
O1 C10 C9 106.5(15) . . ?
C4 C10 C3 54(2) 7_575 7_575 ?
O3 C10 C3 114.5(13) 7_575 7_575 ?
O1 C10 C3 35.5(6) . 7_575 ?
C9 C10 C3 139.0(16) . 7_575 ?
C4 C10 C5 159(4) 7_575 7_575 ?
O3 C10 C5 50.9(9) 7_575 7_575 ?
O1 C10 C5 102.9(14) . 7_575 ?
C9 C10 C5 4.7(11) . 7_575 ?
C3 C10 C5 136.3(15) 7_575 7_575 ?
C4 C10 Na1 91(3) 7_575 . ?
O3 C10 Na1 37.8(7) 7_575 . ?
O1 C10 Na1 47.2(8) . . ?
C9 C10 Na1 81.0(9) . . ?
C3 C10 Na1 76.9(7) 7_575 . ?
C5 C10 Na1 76.2(8) 7_575 . ?
C4 C10 H10A 88.6 7_575 . ?
O3 C10 H10A 160.0 7_575 . ?
O1 C10 H10A 108.6 . . ?
C9 C10 H10A 105.7 . . ?
C3 C10 H10A 83.1 7_575 . ?
C5 C10 H10A 110.0 7_575 . ?
Na1 C10 H10A 155.3 . . ?
C4 C10 H10B 48.7 7_575 . ?
O3 C10 H10B 78.7 7_575 . ?
O1 C10 H10B 113.7 . . ?
C9 C10 H10B 113.4 . . ?
C3 C10 H10B 100.7 7_575 . ?
C5 C10 H10B 112.9 7_575 . ?
Na1 C10 H10B 89.6 . . ?
H10A C10 H10B 108.5 . . ?
C4 C10 H4A 72(2) 7_575 7_575 ?
O3 C10 H4A 147(2) 7_575 7_575 ?
O1 C10 H4A 127(2) . 7_575 ?
C9 C10 H4A 114.8(18) . 7_575 ?
C3 C10 H4A 93.0(15) 7_575 7_575 ?
C5 C10 H4A 119.5(18) 7_575 7_575 ?
Na1 C10 H4A 163.2(17) . 7_575 ?
H10A C10 H4A 30.1 . 7_575 ?
H10B C10 H4A 78.8 . 7_575 ?

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 H10A Br1 0.96 3.03 3.90(2) 150.6 5_666 yes
C6 H6B Br1 0.96 3.06 3.989(16) 161.7 4_566 yes
C3 H3A Br1 0.96 2.97 3.739(14) 137.4 8_665 yes

_refine_diff_density_max         1.003
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.129



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 2098324'
loop_
_audit_author_name
_audit_author_address
'guo-jun yuan'
;nanjing xiaozhuang university
China
;
_audit_update_record             
;
2021-07-22 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H20 Br3 Na O5 Pb'
_chemical_formula_sum            'C10 H20 Br3 Na O5 Pb'
_chemical_formula_weight         690.17

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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.
;

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'

_cell_length_a                   7.9171(3)
_cell_length_b                   13.9272(5)
_cell_length_c                   16.6694(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1838.02(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    305(2)
_cell_measurement_reflns_used    6471
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.91

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.494
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    15.736
_shelx_estimated_absorpt_T_min   0.276
_shelx_estimated_absorpt_T_max   0.302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3099
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      305(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_source.type              microfocus
_diffrn_radiation_type           MoK\a
_diffrn_source.source            'Ius 2.0'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            18208
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.444
_diffrn_reflns_theta_max         28.336
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2361
_reflns_number_gt                1680
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0198P)²+0.6713P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00115(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2361
_refine_ls_number_parameters     158
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0549
_refine_ls_wR_factor_gt          0.0491
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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 0.67097(2) 0.750000 0.74970(2) 0.03511(10) Uani 1 2 d S T P . .
Br1 Br 0.42890(5) 0.60473(3) 0.81383(3) 0.04702(14) Uani 1 1 d . . . . .
Br2 Br 0.42332(8) 0.750000 0.60697(4) 0.05152(18) Uani 1 2 d S T P . .
Na1 Na 0.5617(3) 0.750000 0.44308(15) 0.0431(6) Uani 1 2 d S T P . .
O1 O 0.4788(10) 0.6272(5) 0.3492(5) 0.068(2) Uani 0.5 1 d . . P . .
O2 O 0.3440(11) 0.8046(6) 0.3541(6) 0.067(2) Uani 0.5 1 d . . P . .
O3 O 0.5739(11) 0.9201(5) 0.4303(5) 0.0558(19) Uani 0.5 1 d . . P . .
O4 O 0.8531(9) 0.8007(5) 0.4273(4) 0.0517(17) Uani 0.5 1 d . . P . .
O5 O 0.7451(11) 0.6154(5) 0.4481(4) 0.0571(19) Uani 0.5 1 d . . P . .
C1 C 0.308(2) 0.6405(15) 0.3369(13) 0.087(6) Uani 0.5 1 d . . P . .
H1A H 0.278577 0.596712 0.294443 0.104 Uiso 0.5 1 d R U P . .
H1B H 0.235507 0.627982 0.381952 0.104 Uiso 0.5 1 d R U P . .
C2 C 0.2883(10) 0.750000 0.2954(6) 0.074(2) Uani 1 2 d S T P . .
H2A H 0.351862 0.761170 0.247138 0.088 Uiso 0.5 1 d R U P . .
H2B H 0.171061 0.762560 0.284578 0.088 Uiso 0.5 1 d R U P . .
C3 C 0.371(2) 0.8947(12) 0.3207(9) 0.061(4) Uani 0.5 1 d . . P . .
H3A H 0.270307 0.921277 0.297101 0.074 Uiso 0.5 1 d R U P . .
H3B H 0.456807 0.891458 0.279971 0.074 Uiso 0.5 1 d R U P . .
C4 C 0.431(2) 0.959(2) 0.3899(17) 0.069(6) Uani 0.5 1 d . . P . .
H4A H 0.461196 1.021951 0.370213 0.082 Uiso 0.5 1 d R U P . .
H4B H 0.340987 0.966832 0.428283 0.082 Uiso 0.5 1 d R U P . .
C5 C 0.722(4) 0.9571(19) 0.4051(14) 0.049(7) Uani 0.5 1 d . . P . .
H5A H 0.729326 1.024227 0.418366 0.059 Uiso 0.5 1 d R U P . .
H5B H 0.734026 0.950246 0.347914 0.059 Uiso 0.5 1 d R U P . .
C6 C 0.862(2) 0.8976(14) 0.4502(13) 0.058(4) Uani 0.5 1 d . . P . .
H6A H 0.970913 0.921500 0.435051 0.070 Uiso 0.5 1 d R U P . .
H6B H 0.849286 0.904370 0.507380 0.070 Uiso 0.5 1 d R U P . .
C7 C 0.9436(10) 0.750000 0.4790(6) 0.083(3) Uani 1 2 d S T P . .
H7A H 0.906509 0.759500 0.533462 0.100 Uiso 0.5 1 d R U P . .
H7B H 1.061078 0.766940 0.475259 0.100 Uiso 0.5 1 d R U P . .
C8 C 0.923(2) 0.6380(15) 0.4486(14) 0.072(5) Uani 0.5 1 d . . P . .
H8A H 0.979064 0.595488 0.485518 0.087 Uiso 0.5 1 d R U P . .
H8B H 0.972924 0.629229 0.396448 0.087 Uiso 0.5 1 d R U P . .
C9 C 0.710(5) 0.538(3) 0.401(2) 0.108(13) Uani 0.5 1 d . . P . .
H9A H 0.739708 0.479188 0.428017 0.129 Uiso 0.5 1 d R U P . .
H9B H 0.772178 0.541108 0.351635 0.129 Uiso 0.5 1 d R U P . .
C10 C 0.512(2) 0.5382(18) 0.387(2) 0.076(8) Uani 0.5 1 d . . P . .
H10A H 0.491653 0.488674 0.348238 0.091 Uiso 0.5 1 d R U P . .
H10B H 0.443903 0.524802 0.433977 0.091 Uiso 0.5 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.9848(4) . ?
Pb1 Br1 2.9848(4) 7_575 ?
Pb1 Br1 3.0635(4) 4_566 ?
Pb1 Br1 3.0635(4) 6_657 ?
Pb1 Br2 3.0830(7) . ?
Pb1 Br2 3.1145(7) 6_657 ?
Br2 Na1 2.943(2) . ?
Na1 O5 2.373(8) 7_575 ?
Na1 O5 2.373(7) . ?
Na1 O3 2.381(7) 7_575 ?
Na1 O3 2.381(7) . ?
Na1 O2 2.397(9) . ?
Na1 O2 2.397(9) 7_575 ?
Na1 O1 2.409(8) 7_575 ?
Na1 O1 2.409(8) . ?
Na1 O4 2.427(7) . ?
Na1 O4 2.427(7) 7_575 ?
Na1 C1 3.08(2) . ?
O1 C3 1.024(17) 7_575 ?
O1 C1 1.38(2) . ?
O1 C10 1.42(3) . ?
O1 O2 1.431(11) 7_575 ?
O1 C4 1.43(3) 7_575 ?
O1 O3 1.682(11) 7_575 ?
O2 C1 0.865(18) 7_575 ?
O2 C2 1.315(10) . ?
O2 C3 1.389(17) . ?
O2 O2 1.520(16) 7_575 ?
O3 C10 1.04(3) 7_575 ?
O3 C9 1.32(4) 7_575 ?
O3 C5 1.35(3) . ?
O3 C4 1.43(3) . ?
O3 O5 1.473(12) 7_575 ?
O3 H10B 1.29(2) 7_575 ?
O4 C8 1.08(2) 7_575 ?
O4 C7 1.325(9) . ?
O4 C6 1.40(2) . ?
O4 O4 1.411(14) 7_575 ?
O4 O5 1.489(10) 7_575 ?
O5 C6 0.940(17) 7_575 ?
O5 C5 1.25(3) 7_575 ?
O5 C9 1.36(4) . ?
O5 C8 1.442(16) . ?
C1 C3 0.748(17) 7_575 ?
C1 C2 1.68(2) . ?
C1 C4 1.91(3) 7_575 ?
C1 H1A 0.9629 . ?
C1 H1B 0.9620 . ?
C2 H2A 0.9622 . ?
C2 H2B 0.9617 . ?
C2 H2A 0.9621 7_575 ?
C2 H2B 0.9617 7_575 ?
C3 C4 1.54(3) . ?
C3 C10 1.83(3) 7_575 ?
C3 H3A 0.9620 . ?
C3 H3B 0.9622 . ?
C4 C10 0.64(3) 7_575 ?
C4 H4A 0.9631 . ?
C4 H4B 0.9619 . ?
C4 H10B 0.77(6) 7_575 ?
C5 C9 0.13(8) 7_575 ?
C5 C6 1.57(4) . ?
C5 C10 1.69(4) 7_575 ?
C5 H5A 0.9631 . ?
C5 H5B 0.9625 . ?
C5 H9A 0.98(5) 7_575 ?
C5 H9B 0.98(6) 7_575 ?
C6 C8 0.694(17) 7_575 ?
C6 C9 1.71(5) 7_575 ?
C6 H6A 0.9618 . ?
C6 H6B 0.9626 . ?
C7 C8 1.649(19) . ?
C7 C8 1.649(19) 7_575 ?
C7 H7A 0.9625 . ?
C7 H7B 0.9616 . ?
C7 H7A 0.9625 7_575 ?
C7 H7B 0.9616 7_575 ?
C8 H8A 0.9626 . ?
C8 H8B 0.9624 . ?
C9 C10 1.59(4) . ?
C9 H9A 0.9626 . ?
C9 H9B 0.9623 . ?
C10 H10A 0.9626 . ?
C10 H10B 0.9623 . ?

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 85.350(17) . 7_575 ?
Br1 Pb1 Br1 178.137(13) . 4_566 ?
Br1 Pb1 Br1 95.978(14) 7_575 4_566 ?
Br1 Pb1 Br1 95.979(14) . 6_657 ?
Br1 Pb1 Br1 178.136(13) 7_575 6_657 ?
Br1 Pb1 Br1 82.664(17) 4_566 6_657 ?
Br1 Pb1 Br2 82.419(13) . . ?
Br1 Pb1 Br2 82.420(13) 7_575 . ?
Br1 Pb1 Br2 99.039(14) 4_566 . ?
Br1 Pb1 Br2 99.038(14) 6_657 . ?
Br1 Pb1 Br2 97.884(14) . 6_657 ?
Br1 Pb1 Br2 97.883(14) 7_575 6_657 ?
Br1 Pb1 Br2 80.653(13) 4_566 6_657 ?
Br1 Pb1 Br2 80.654(13) 6_657 6_657 ?
Br2 Pb1 Br2 179.59(2) . 6_657 ?
Pb1 Br1 Pb1 81.751(10) . 6_557 ?
Na1 Br2 Pb1 118.66(5) . . ?
Na1 Br2 Pb1 161.94(5) . 6_557 ?
Pb1 Br2 Pb1 79.393(16) . 6_557 ?
O5 Na1 O5 104.4(4) 7_575 . ?
O5 Na1 O3 139.8(3) 7_575 7_575 ?
O5 Na1 O3 36.1(3) . 7_575 ?
O5 Na1 O3 36.1(3) 7_575 . ?
O5 Na1 O3 139.8(3) . . ?
O3 Na1 O3 168.7(4) 7_575 . ?
O5 Na1 O2 102.2(3) 7_575 . ?
O5 Na1 O2 135.4(3) . . ?
O3 Na1 O2 106.8(3) 7_575 . ?
O3 Na1 O2 70.0(3) . . ?
O5 Na1 O2 135.4(3) 7_575 7_575 ?
O5 Na1 O2 102.2(3) . 7_575 ?
O3 Na1 O2 70.0(3) 7_575 7_575 ?
O3 Na1 O2 106.8(3) . 7_575 ?
O2 Na1 O2 37.0(4) . 7_575 ?
O5 Na1 O1 68.2(3) 7_575 7_575 ?
O5 Na1 O1 138.6(3) . 7_575 ?
O3 Na1 O1 131.2(3) 7_575 7_575 ?
O3 Na1 O1 41.1(3) . 7_575 ?
O2 Na1 O1 34.6(3) . 7_575 ?
O2 Na1 O1 68.1(3) 7_575 7_575 ?
O5 Na1 O1 138.6(3) 7_575 . ?
O5 Na1 O1 68.2(3) . . ?
O3 Na1 O1 41.1(3) 7_575 . ?
O3 Na1 O1 131.2(3) . . ?
O2 Na1 O1 68.1(3) . . ?
O2 Na1 O1 34.6(3) 7_575 . ?
O1 Na1 O1 90.4(4) 7_575 . ?
O5 Na1 O4 36.1(2) 7_575 . ?
O5 Na1 O4 69.6(3) . . ?
O3 Na1 O4 103.9(3) 7_575 . ?
O3 Na1 O4 70.3(3) . . ?
O2 Na1 O4 121.6(3) . . ?
O2 Na1 O4 135.1(3) 7_575 . ?
O1 Na1 O4 89.0(3) 7_575 . ?
O1 Na1 O4 113.2(3) . . ?
O5 Na1 O4 69.6(3) 7_575 7_575 ?
O5 Na1 O4 36.1(2) . 7_575 ?
O3 Na1 O4 70.3(3) 7_575 7_575 ?
O3 Na1 O4 103.9(3) . 7_575 ?
O2 Na1 O4 135.1(3) . 7_575 ?
O2 Na1 O4 121.6(3) 7_575 7_575 ?
O1 Na1 O4 113.2(3) 7_575 7_575 ?
O1 Na1 O4 89.0(3) . 7_575 ?
O4 Na1 O4 33.8(3) . 7_575 ?
O5 Na1 Br2 101.24(18) 7_575 . ?
O5 Na1 Br2 101.24(18) . . ?
O3 Na1 Br2 95.65(19) 7_575 . ?
O3 Na1 Br2 95.65(19) . . ?
O2 Na1 Br2 107.9(2) . . ?
O2 Na1 Br2 107.9(2) 7_575 . ?
O1 Na1 Br2 120.11(19) 7_575 . ?
O1 Na1 Br2 120.11(19) . . ?
O4 Na1 Br2 117.03(18) . . ?
O4 Na1 Br2 117.04(18) 7_575 . ?
O5 Na1 C1 144.1(5) 7_575 . ?
O5 Na1 C1 91.6(4) . . ?
O3 Na1 C1 58.8(4) 7_575 . ?
O3 Na1 C1 117.9(5) . . ?
O2 Na1 C1 48.2(5) . . ?
O2 Na1 C1 11.2(4) 7_575 . ?
O1 Na1 C1 78.5(5) 7_575 . ?
O1 Na1 C1 25.6(4) . . ?
O4 Na1 C1 134.5(4) . . ?
O4 Na1 C1 114.4(3) 7_575 . ?
Br2 Na1 C1 106.9(4) . . ?
C3 O1 C1 32.2(9) 7_575 . ?
C3 O1 C10 95.8(16) 7_575 . ?
C1 O1 C10 111.4(13) . . ?
C3 O1 O2 66.6(10) 7_575 7_575 ?
C1 O1 O2 35.8(7) . 7_575 ?
C10 O1 O2 133.8(12) . 7_575 ?
C3 O1 C4 75.4(14) 7_575 7_575 ?
C1 O1 C4 85.6(13) . 7_575 ?
C10 O1 C4 26.1(12) . 7_575 ?
O2 O1 C4 109.4(11) 7_575 7_575 ?
C3 O1 O3 129.0(12) 7_575 7_575 ?
C1 O1 O3 127.6(12) . 7_575 ?
C10 O1 O3 38.2(12) . 7_575 ?
O2 O1 O3 123.2(7) 7_575 7_575 ?
C4 O1 O3 53.8(10) 7_575 7_575 ?
C3 O1 Na1 137.7(11) 7_575 . ?
C1 O1 Na1 105.6(9) . . ?
C10 O1 Na1 106.2(14) . . ?
O2 O1 Na1 72.2(5) 7_575 . ?
C4 O1 Na1 111.1(12) 7_575 . ?
O3 O1 Na1 68.5(4) 7_575 . ?
C1 O2 C2 98.9(19) 7_575 . ?
C1 O2 C3 28.2(16) 7_575 . ?
C2 O2 C3 106.0(10) . . ?
C1 O2 O1 68.8(14) 7_575 7_575 ?
C2 O2 O1 126.3(9) . 7_575 ?
C3 O2 O1 42.5(7) . 7_575 ?
C1 O2 O2 152.2(17) 7_575 7_575 ?
C2 O2 O2 54.7(5) . 7_575 ?
C3 O2 O2 154.6(8) . 7_575 ?
O1 O2 O2 131.6(5) 7_575 7_575 ?
C1 O2 Na1 136.2(17) 7_575 . ?
C2 O2 Na1 121.2(6) . . ?
C3 O2 Na1 115.1(9) . . ?
O1 O2 Na1 73.1(5) 7_575 . ?
O2 O2 Na1 71.52(19) 7_575 . ?
C10 O3 C9 84(2) 7_575 7_575 ?
C10 O3 C5 89(2) 7_575 . ?
C9 O3 C5 6(3) 7_575 . ?
C10 O3 C4 24(2) 7_575 . ?
C9 O3 C4 108(2) 7_575 . ?
C5 O3 C4 113.5(18) . . ?
C10 O3 O5 139.4(15) 7_575 7_575 ?
C9 O3 O5 58(2) 7_575 7_575 ?
C5 O3 O5 52.5(14) . 7_575 ?
C4 O3 O5 162.7(11) . 7_575 ?
C10 O3 O1 57.1(15) 7_575 7_575 ?
C9 O3 O1 104.1(17) 7_575 7_575 ?
C5 O3 O1 106.8(10) . 7_575 ?
C4 O3 O1 54.2(12) . 7_575 ?
O5 O3 O1 116.3(6) 7_575 7_575 ?
C10 O3 Na1 126.6(15) 7_575 . ?
C9 O3 Na1 120.4(19) 7_575 . ?
C5 O3 Na1 116.3(13) . . ?
C4 O3 Na1 113.0(12) . . ?
O5 O3 Na1 71.7(4) 7_575 . ?
O1 O3 Na1 70.4(4) 7_575 . ?
C10 O3 H10B 47.4(8) 7_575 7_575 ?
C9 O3 H10B 114(2) 7_575 7_575 ?
C5 O3 H10B 118.9(19) . 7_575 ?
C4 O3 H10B 33(2) . 7_575 ?
O5 O3 H10B 158.1(14) 7_575 7_575 ?
O1 O3 H10B 85.1(13) 7_575 7_575 ?
Na1 O3 H10B 123.9(12) . 7_575 ?
C8 O4 C7 86.0(12) 7_575 . ?
C8 O4 C6 28.8(9) 7_575 . ?
C7 O4 C6 108.0(9) . . ?
C8 O4 O4 142.5(10) 7_575 7_575 ?
C7 O4 O4 57.8(4) . 7_575 ?
C6 O4 O4 164.0(8) . 7_575 ?
C8 O4 O5 66.1(9) 7_575 7_575 ?
C7 O4 O5 125.2(7) . 7_575 ?
C6 O4 O5 37.8(6) . 7_575 ?
O4 O4 O5 141.7(4) 7_575 7_575 ?
C8 O4 Na1 133.0(11) 7_575 . ?
C7 O4 Na1 106.8(5) . . ?
C6 O4 Na1 107.1(8) . . ?
O4 O4 Na1 73.10(16) 7_575 . ?
O5 O4 Na1 69.9(4) 7_575 . ?
C6 O5 C5 90.6(18) 7_575 7_575 ?
C6 O5 C9 94(2) 7_575 . ?
C5 O5 C9 3(3) 7_575 . ?
C6 O5 C8 23.7(17) 7_575 . ?
C5 O5 C8 108.8(15) 7_575 . ?
C9 O5 C8 112(2) . . ?
C6 O5 O3 147.7(14) 7_575 7_575 ?
C5 O5 O3 58.6(13) 7_575 7_575 ?
C9 O5 O3 55.3(17) . 7_575 ?
C8 O5 O3 166.4(11) . 7_575 ?
C6 O5 O4 66.2(12) 7_575 7_575 ?
C5 O5 O4 125.7(13) 7_575 7_575 ?
C9 O5 O4 127.2(17) . 7_575 ?
C8 O5 O4 43.1(9) . 7_575 ?
O3 O5 O4 138.1(7) 7_575 7_575 ?
C6 O5 Na1 138.9(13) 7_575 . ?
C5 O5 Na1 121.8(11) 7_575 . ?
C9 O5 Na1 118.7(16) . . ?
C8 O5 Na1 115.2(9) . . ?
O3 O5 Na1 72.2(4) 7_575 . ?
O4 O5 Na1 73.9(4) 7_575 . ?
C3 C1 O2 119(4) 7_575 7_575 ?
C3 C1 O1 47(2) 7_575 . ?
O2 C1 O1 75.4(17) 7_575 . ?
C3 C1 C2 121(3) 7_575 . ?
O2 C1 C2 50.6(14) 7_575 . ?
O1 C1 C2 105.9(14) . . ?
C3 C1 C4 50(3) 7_575 7_575 ?
O2 C1 C4 109(2) 7_575 7_575 ?
O1 C1 C4 48.4(10) . 7_575 ?
C2 C1 C4 153.7(15) . 7_575 ?
C3 C1 Na1 96(3) 7_575 . ?
O2 C1 Na1 32.6(13) 7_575 . ?
O1 C1 Na1 48.9(8) . . ?
C2 C1 Na1 81.3(8) . . ?
C4 C1 Na1 76.3(10) 7_575 . ?
C3 C1 H1A 58.8 7_575 . ?
O2 C1 H1A 152.1 7_575 . ?
O1 C1 H1A 105.2 . . ?
C2 C1 H1A 104.5 . . ?
C4 C1 H1A 90.2 7_575 . ?
Na1 C1 H1A 153.4 . . ?
C3 C1 H1B 124.0 7_575 . ?
O2 C1 H1B 95.6 7_575 . ?
O1 C1 H1B 116.4 . . ?
C2 C1 H1B 115.4 . . ?
C4 C1 H1B 79.1 7_575 . ?
Na1 C1 H1B 91.7 . . ?
H1A C1 H1B 108.3 . . ?
O2 C2 O2 70.6(10) 7_575 . ?
O2 C2 C1 30.5(7) 7_575 . ?
O2 C2 C1 100.8(11) . . ?
O2 C2 C1 100.8(11) 7_575 7_575 ?
O2 C2 C1 30.6(7) . 7_575 ?
C1 C2 C1 130.2(16) . 7_575 ?
O2 C2 H2A 122.7 7_575 . ?
O2 C2 H2A 110.7 . . ?
C1 C2 H2A 116.2 . . ?
C1 C2 H2A 98.5 7_575 . ?
O2 C2 H2B 124.7 7_575 . ?
O2 C2 H2B 111.0 . . ?
C1 C2 H2B 109.4 . . ?
C1 C2 H2B 90.1 7_575 . ?
H2A C2 H2B 108.5 . . ?
O2 C2 H2A 110.7(6) 7_575 7_575 ?
O2 C2 H2A 122.7(6) . 7_575 ?
C1 C2 H2A 98.5(7) . 7_575 ?
C1 C2 H2A 116.2(7) 7_575 7_575 ?
H2A C2 H2A 18.6 . 7_575 ?
H2B C2 H2A 112.1 . 7_575 ?
O2 C2 H2B 111.0(5) 7_575 7_575 ?
O2 C2 H2B 124.7(5) . 7_575 ?
C1 C2 H2B 90.1(8) . 7_575 ?
C1 C2 H2B 109.4(7) 7_575 7_575 ?
H2A C2 H2B 112.1 . 7_575 ?
H2B C2 H2B 21.0 . 7_575 ?
H2A C2 H2B 108.5 7_575 7_575 ?
C1 C3 O1 101(3) 7_575 7_575 ?
C1 C3 O2 33(2) 7_575 . ?
O1 C3 O2 70.9(9) 7_575 . ?
C1 C3 C4 108(3) 7_575 . ?
O1 C3 C4 64.5(13) 7_575 . ?
O2 C3 C4 106.0(15) . . ?
C1 C3 C10 121(3) 7_575 7_575 ?
O1 C3 C10 50.4(12) 7_575 7_575 ?
O2 C3 C10 108.1(14) . 7_575 ?
C4 C3 C10 19.6(12) . 7_575 ?
C1 C3 H3A 81.4 7_575 . ?
O1 C3 H3A 174.1 7_575 . ?
O2 C3 H3A 112.6 . . ?
C4 C3 H3A 109.7 . . ?
C10 C3 H3A 123.7 7_575 . ?
C1 C3 H3B 133.9 7_575 . ?
O1 C3 H3B 73.9 7_575 . ?
O2 C3 H3B 110.4 . . ?
C4 C3 H3B 109.8 . . ?
C10 C3 H3B 91.2 7_575 . ?
H3A C3 H3B 108.4 . . ?
C1 C3 H1A 73(3) 7_575 7_575 ?
O1 C3 H1A 170(3) 7_575 7_575 ?
O2 C3 H1A 101.5(16) . 7_575 ?
C4 C3 H1A 124(3) . 7_575 ?
C10 C3 H1A 139(3) 7_575 7_575 ?
H3A C3 H1A 15.3 . 7_575 ?
H3B C3 H1A 104.4 . 7_575 ?
C10 C4 O3 42(4) 7_575 . ?
C10 C4 O1 76(4) 7_575 7_575 ?
O3 C4 O1 72.0(13) . 7_575 ?
C10 C4 C3 107(5) 7_575 . ?
O3 C4 C3 112.0(19) . . ?
O1 C4 C3 40.1(10) 7_575 . ?
C10 C4 C1 121(5) 7_575 7_575 ?
O3 C4 C1 110.1(18) . 7_575 ?
O1 C4 C1 46.0(10) 7_575 7_575 ?
C3 C4 C1 21.8(8) . 7_575 ?
C10 C4 H4A 71.3 7_575 . ?
O3 C4 H4A 108.0 . . ?
O1 C4 H4A 122.2 7_575 . ?
C3 C4 H4A 110.6 . . ?
C1 C4 H4A 128.9 7_575 . ?
C10 C4 H4B 140.7 7_575 . ?
O3 C4 H4B 108.4 . . ?
O1 C4 H4B 127.0 7_575 . ?
C3 C4 H4B 109.6 . . ?
C1 C4 H4B 90.7 7_575 . ?
H4A C4 H4B 108.2 . . ?
C10 C4 H10B 85(5) 7_575 7_575 ?
O3 C4 H10B 64(3) . 7_575 ?
O1 C4 H10B 131(4) 7_575 7_575 ?
C3 C4 H10B 157(5) . 7_575 ?
C1 C4 H10B 136(4) 7_575 7_575 ?
H4A C4 H10B 91.8 . 7_575 ?
H4B C4 H10B 55.8 . 7_575 ?
C9 C5 O5 143(10) 7_575 7_575 ?
C9 C5 O3 75(10) 7_575 . ?
O5 C5 O3 68.9(12) 7_575 . ?
C9 C5 C6 179(10) 7_575 . ?
O5 C5 C6 36.7(13) 7_575 . ?
O3 C5 C6 105(2) . . ?
C9 C5 C10 37(10) 7_575 7_575 ?
O5 C5 C10 106.0(16) 7_575 7_575 ?
O3 C5 C10 38.1(13) . 7_575 ?
C6 C5 C10 143(2) . 7_575 ?
C9 C5 H5A 69.9 7_575 . ?
O5 C5 H5A 130.0 7_575 . ?
O3 C5 H5A 110.6 . . ?
C6 C5 H5A 111.0 . . ?
C10 C5 H5A 93.5 7_575 . ?
C9 C5 H5B 68.8 7_575 . ?
O5 C5 H5B 118.2 7_575 . ?
O3 C5 H5B 111.0 . . ?
C6 C5 H5B 110.6 . . ?
C10 C5 H5B 85.9 7_575 . ?
H5A C5 H5B 108.5 . . ?
C9 C5 H9A 80(10) 7_575 7_575 ?
O5 C5 H9A 119(4) 7_575 7_575 ?
O3 C5 H9A 111(4) . 7_575 ?
C6 C5 H9A 101(4) . 7_575 ?
C10 C5 H9A 100(5) 7_575 7_575 ?
H5A C5 H9A 11.0 . 7_575 ?
H5B C5 H9A 117.6 . 7_575 ?
C9 C5 H9B 80(10) 7_575 7_575 ?
O5 C5 H9B 119(5) 7_575 7_575 ?
O3 C5 H9B 130(4) . 7_575 ?
C6 C5 H9B 99(5) . 7_575 ?
C10 C5 H9B 104(5) 7_575 7_575 ?
H5A C5 H9B 99.2 . 7_575 ?
H5B C5 H9B 19.6 . 7_575 ?
H9A C5 H9B 105.9 7_575 7_575 ?
C8 C6 O5 123(4) 7_575 7_575 ?
C8 C6 O4 49(3) 7_575 . ?
O5 C6 O4 76.0(14) 7_575 . ?
C8 C6 C5 148(4) 7_575 . ?
O5 C6 C5 52.7(11) 7_575 . ?
O4 C6 C5 110.0(14) . . ?
C8 C6 C9 148(4) 7_575 7_575 ?
O5 C6 C9 52.7(15) 7_575 7_575 ?
O4 C6 C9 110.0(16) . 7_575 ?
C5 C6 C9 0(2) . 7_575 ?
C8 C6 H6A 66.8 7_575 . ?
O5 C6 H6A 160.0 7_575 . ?
O4 C6 H6A 107.7 . . ?
C5 C6 H6A 108.9 . . ?
C9 C6 H6A 109.0 7_575 . ?
C8 C6 H6B 100.4 7_575 . ?
O5 C6 H6B 87.5 7_575 . ?
O4 C6 H6B 111.1 . . ?
C5 C6 H6B 110.5 . . ?
C9 C6 H6B 110.6 7_575 . ?
H6A C6 H6B 108.5 . . ?
O4 C7 O4 64.3(8) . 7_575 ?
O4 C7 C8 104.4(11) . . ?
O4 C7 C8 40.7(8) 7_575 . ?
O4 C7 C8 40.7(8) . 7_575 ?
O4 C7 C8 104.4(11) 7_575 7_575 ?
C8 C7 C8 142.2(18) . 7_575 ?
O4 C7 Na1 48.9(4) . . ?
O4 C7 Na1 48.9(4) 7_575 . ?
C8 C7 Na1 81.0(7) . . ?
C8 C7 Na1 81.0(7) 7_575 . ?
O4 C7 H7A 112.1 . . ?
O4 C7 H7A 121.5 7_575 . ?
C8 C7 H7A 113.0 . . ?
C8 C7 H7A 97.5 7_575 . ?
Na1 C7 H7A 83.3 . . ?
O4 C7 H7B 110.5 . . ?
O4 C7 H7B 127.6 7_575 . ?
C8 C7 H7B 107.9 . . ?
C8 C7 H7B 81.0 7_575 . ?
Na1 C7 H7B 159.4 . . ?
H7A C7 H7B 108.9 . . ?
O4 C7 H7A 121.5(5) . 7_575 ?
O4 C7 H7A 112.1(5) 7_575 7_575 ?
C8 C7 H7A 97.5(8) . 7_575 ?
C8 C7 H7A 113.0(8) 7_575 7_575 ?
Na1 C7 H7A 83.34(18) . 7_575 ?
H7A C7 H7A 15.8 . 7_575 ?
H7B C7 H7A 113.0 . 7_575 ?
O4 C7 H7B 127.6(5) . 7_575 ?
O4 C7 H7B 110.5(5) 7_575 7_575 ?
C8 C7 H7B 81.0(7) . 7_575 ?
C8 C7 H7B 107.9(7) 7_575 7_575 ?
Na1 C7 H7B 159.38(13) . 7_575 ?
H7A C7 H7B 113.0 . 7_575 ?
H7B C7 H7B 28.4 . 7_575 ?
H7A C7 H7B 108.9 7_575 7_575 ?
C6 C8 O4 103(4) 7_575 7_575 ?
C6 C8 O5 33(3) 7_575 . ?
O4 C8 O5 70.7(12) 7_575 . ?
C6 C8 C7 137(4) 7_575 . ?
O4 C8 C7 53.3(10) 7_575 . ?
O5 C8 C7 107.7(14) . . ?
C6 C8 H8A 82.0 7_575 . ?
O4 C8 H8A 159.2 7_575 . ?
O5 C8 H8A 108.7 . . ?
C7 C8 H8A 109.8 . . ?
C6 C8 H8B 103.5 7_575 . ?
O4 C8 H8B 90.8 7_575 . ?
O5 C8 H8B 111.7 . . ?
C7 C8 H8B 110.9 . . ?
H8A C8 H8B 108.1 . . ?
C6 C8 H6A 70(3) 7_575 7_575 ?
O4 C8 H6A 146(3) 7_575 7_575 ?
O5 C8 H6A 101.6(12) . 7_575 ?
C7 C8 H6A 150.3(17) . 7_575 ?
H8A C8 H6A 54.9 . 7_575 ?
H8B C8 H6A 60.4 . 7_575 ?
C5 C9 O3 100(10) 7_575 7_575 ?
C5 C9 O5 34(10) 7_575 . ?
O3 C9 O5 66.7(19) 7_575 . ?
C5 C9 C10 140(10) 7_575 . ?
O3 C9 C10 40.8(16) 7_575 . ?
O5 C9 C10 107(3) . . ?
C5 C9 C6 1(10) 7_575 7_575 ?
O3 C9 C6 100(3) 7_575 7_575 ?
O5 C9 C6 33.3(13) . 7_575 ?
C10 C9 C6 140(3) . 7_575 ?
C5 C9 H9A 92.3 7_575 . ?
O3 C9 H9A 113.9 7_575 . ?
O5 C9 H9A 110.9 . . ?
C10 C9 H9A 108.0 . . ?
C6 C9 H9A 93.1 7_575 . ?
C5 C9 H9B 92.0 7_575 . ?
O3 C9 H9B 135.6 7_575 . ?
O5 C9 H9B 110.7 . . ?
C10 C9 H9B 112.4 . . ?
C6 C9 H9B 91.6 7_575 . ?
H9A C9 H9B 108.2 . . ?
C5 C9 H5A 102(10) 7_575 7_575 ?
O3 C9 H5A 116(5) 7_575 7_575 ?
O5 C9 H5A 122(5) . 7_575 ?
C10 C9 H5A 102(5) . 7_575 ?
C6 C9 H5A 103(5) 7_575 7_575 ?
H9A C9 H5A 11.1 . 7_575 ?
H9B C9 H5A 102.9 . 7_575 ?
C5 C9 H5B 103(10) 7_575 7_575 ?
O3 C9 H5B 116(4) 7_575 7_575 ?
O5 C9 H5B 112(5) . 7_575 ?
C10 C9 H5B 94(5) . 7_575 ?
C6 C9 H5B 103(5) 7_575 7_575 ?
H9A C9 H5B 123.2 . 7_575 ?
H9B C9 H5B 20.1 . 7_575 ?
H5A C9 H5B 115.4 7_575 7_575 ?
C4 C10 O3 113(6) 7_575 7_575 ?
C4 C10 O1 78(5) 7_575 . ?
O3 C10 O1 84.7(17) 7_575 . ?
C4 C10 C9 168(7) 7_575 . ?
O3 C10 C9 55.6(17) 7_575 . ?
O1 C10 C9 104.4(19) . . ?
C4 C10 C5 165(6) 7_575 7_575 ?
O3 C10 C5 52.8(14) 7_575 7_575 ?
O1 C10 C5 103.0(15) . 7_575 ?
C9 C10 C5 3(2) . 7_575 ?
C4 C10 C3 53(4) 7_575 7_575 ?
O3 C10 C3 114.7(19) 7_575 7_575 ?
O1 C10 C3 33.8(8) . 7_575 ?
C9 C10 C3 134(2) . 7_575 ?
C5 C10 C3 133.2(17) 7_575 7_575 ?
C4 C10 Na1 93(5) 7_575 . ?
O3 C10 Na1 37.8(11) 7_575 . ?
O1 C10 Na1 47.9(10) . . ?
C9 C10 Na1 80.4(17) . . ?
C5 C10 Na1 77.7(13) 7_575 . ?
C3 C10 Na1 77.0(9) 7_575 . ?
C4 C10 H10A 85.4 7_575 . ?
O3 C10 H10A 160.1 7_575 . ?
O1 C10 H10A 106.9 . . ?
C9 C10 H10A 105.1 . . ?
C5 C10 H10A 108.0 7_575 . ?
C3 C10 H10A 81.6 7_575 . ?
Na1 C10 H10A 154.2 . . ?
C4 C10 H10B 53.3 7_575 . ?
O3 C10 H10B 79.6 7_575 . ?
O1 C10 H10B 115.4 . . ?
C9 C10 H10B 115.8 . . ?
C5 C10 H10B 114.6 7_575 . ?
C3 C10 H10B 104.4 7_575 . ?
Na1 C10 H10B 90.8 . . ?
H10A C10 H10B 108.4 . . ?
C4 C10 H4A 70(4) 7_575 7_575 ?
O3 C10 H4A 151(5) 7_575 7_575 ?
O1 C10 H4A 123(4) . 7_575 ?
C9 C10 H4A 117(3) . 7_575 ?
C5 C10 H4A 119(3) 7_575 7_575 ?
C3 C10 H4A 91(3) 7_575 7_575 ?
Na1 C10 H4A 163(2) . 7_575 ?
H10A C10 H4A 27.7 . 7_575 ?
H10B C10 H4A 80.9 . 7_575 ?

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 H10A Br1 0.96 3.06 3.93(3) 150.2 5_666 yes
C6 H6B Br1 0.96 3.05 3.97(2) 160.5 4_566 yes
C3 H3A Br1 0.96 3.02 3.769(16) 136.1 8_665 yes

_refine_diff_density_max         1.558
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.136



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 2098321'
loop_
_audit_author_name
_audit_author_address
'guo-jun yuan'
;nanjing xiaozhuang university
China
;
_audit_update_record             
;
2021-07-22 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H20 Br3 Na O5 Pb'
_chemical_formula_sum            'C10 H20 Br3 Na O5 Pb'
_chemical_formula_weight         690.17

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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.
;

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'

_cell_length_a                   7.8962(3)
_cell_length_b                   13.9023(5)
_cell_length_c                   16.6281(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1825.36(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    290(2)
_cell_measurement_reflns_used    6634
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.511
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    15.845
_shelx_estimated_absorpt_T_min   0.275
_shelx_estimated_absorpt_T_max   0.300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3129
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      290(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_source.type              microfocus
_diffrn_radiation_type           MoK\a
_diffrn_source.source            'Ius 2.0'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            17387
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.450
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2168
_reflns_number_gt                1635
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0159P)²+1.1671P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00075(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2168
_refine_ls_number_parameters     158
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0502
_refine_ls_wR_factor_gt          0.0453
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.67248(2) 0.750000 0.74976(2) 0.03232(9) Uani 1 2 d S T P . .
Br1 Br 0.43051(5) 0.60456(3) 0.81392(3) 0.04353(13) Uani 1 1 d . . . . .
Br2 Br 0.42322(8) 0.750000 0.60678(4) 0.04769(17) Uani 1 2 d S T P . .
Na1 Na 0.5601(3) 0.750000 0.44264(14) 0.0399(6) Uani 1 2 d S T P . .
O1 O 0.4771(10) 0.6280(5) 0.3486(5) 0.0615(19) Uani 0.5 1 d . . P . .
O2 O 0.3392(9) 0.8052(5) 0.3536(5) 0.055(2) Uani 0.5 1 d . . P . .
O3 O 0.5706(9) 0.9221(5) 0.4302(4) 0.0459(16) Uani 0.5 1 d . . P . .
O4 O 0.8525(8) 0.8019(5) 0.4277(4) 0.0468(16) Uani 0.5 1 d . . P . .
O5 O 0.7439(10) 0.6171(4) 0.4483(4) 0.0527(17) Uani 0.5 1 d . . P . .
C1 C 0.311(2) 0.6427(10) 0.3330(10) 0.067(5) Uani 0.5 1 d . . P . .
H1A H 0.281453 0.598925 0.290568 0.081 Uiso 0.5 1 d R U P . .
H1B H 0.238383 0.630195 0.378078 0.081 Uiso 0.5 1 d R U P . .
C2 C 0.2839(9) 0.750000 0.2946(5) 0.066(2) Uani 1 2 d S T P . .
H2A H 0.347454 0.761170 0.246341 0.079 Uiso 0.5 1 d R U P . .
H2B H 0.166652 0.762560 0.283781 0.079 Uiso 0.5 1 d R U P . .
C3 C 0.367(2) 0.9000(9) 0.3229(9) 0.061(4) Uani 0.5 1 d . . P . .
H3A H 0.266160 0.926613 0.299353 0.074 Uiso 0.5 1 d R U P . .
H3B H 0.452660 0.896794 0.282223 0.074 Uiso 0.5 1 d R U P . .
C4 C 0.431(2) 0.963(2) 0.388(2) 0.063(6) Uani 0.5 1 d . . P . .
H4A H 0.461040 1.025370 0.368551 0.075 Uiso 0.5 1 d R U P . .
H4B H 0.340830 0.970249 0.426621 0.075 Uiso 0.5 1 d R U P . .
C5 C 0.739(3) 0.955(2) 0.408(2) 0.046(6) Uani 0.5 1 d . U P . .
H5A H 0.746621 1.022372 0.421647 0.055 Uiso 0.5 1 d R U P . .
H5B H 0.751321 0.948392 0.351197 0.055 Uiso 0.5 1 d R U P . .
C6 C 0.864(2) 0.8997(11) 0.4522(11) 0.050(4) Uani 0.5 1 d . . P . .
H6A H 0.973237 0.923689 0.437049 0.060 Uiso 0.5 1 d R U P . .
H6B H 0.851612 0.906559 0.509379 0.060 Uiso 0.5 1 d R U P . .
C7 C 0.9427(9) 0.750000 0.4798(5) 0.070(2) Uani 1 2 d S T P . .
H7A H 0.905639 0.759500 0.534224 0.084 Uiso 0.5 1 d R U P . .
H7B H 1.060208 0.766940 0.476021 0.084 Uiso 0.5 1 d R U P . .
C8 C 0.919(2) 0.6397(13) 0.4457(12) 0.069(5) Uani 0.5 1 d . . P . .
H8A H 0.975258 0.597203 0.482628 0.083 Uiso 0.5 1 d R U P . .
H8B H 0.969118 0.630944 0.393558 0.083 Uiso 0.5 1 d R U P . .
C9 C 0.689(3) 0.536(2) 0.399(2) 0.049(5) Uani 0.5 1 d . . P . .
H9A H 0.718820 0.477530 0.426100 0.059 Uiso 0.5 1 d R U P . .
H9B H 0.751290 0.539450 0.349718 0.059 Uiso 0.5 1 d R U P . .
C10 C 0.509(2) 0.539(2) 0.389(2) 0.073(7) Uani 0.5 1 d . . P . .
H10A H 0.488546 0.489740 0.349583 0.087 Uiso 0.5 1 d R U P . .
H10B H 0.440795 0.525868 0.435322 0.087 Uiso 0.5 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.9794(4) 7_575 ?
Pb1 Br1 2.9794(4) . ?
Pb1 Br1 3.0596(4) 4_566 ?
Pb1 Br1 3.0596(4) 6_657 ?
Pb1 Br2 3.0864(7) . ?
Pb1 Br2 3.1000(7) 6_657 ?
Br2 Na1 2.936(2) . ?
Na1 O5 2.351(7) . ?
Na1 O5 2.351(7) 7_575 ?
Na1 O1 2.398(8) 7_575 ?
Na1 O1 2.398(8) . ?
Na1 O3 2.403(6) . ?
Na1 O3 2.403(6) 7_575 ?
Na1 O2 2.413(8) . ?
Na1 O2 2.414(8) 7_575 ?
Na1 O4 2.431(7) . ?
Na1 O4 2.431(7) 7_575 ?
Na1 C1 3.069(16) . ?
O1 C3 1.046(15) 7_575 ?
O1 C1 1.353(17) . ?
O1 C10 1.42(3) . ?
O1 O2 1.434(10) 7_575 ?
O1 C4 1.47(3) 7_575 ?
O1 O3 1.694(10) 7_575 ?
O2 C1 0.831(12) 7_575 ?
O2 C2 1.319(9) . ?
O2 C3 1.430(12) . ?
O2 O2 1.534(15) 7_575 ?
O3 C10 1.00(3) 7_575 ?
O3 C9 1.21(3) 7_575 ?
O3 C4 1.42(2) . ?
O3 C5 1.45(3) . ?
O3 O5 1.503(11) 7_575 ?
O3 H10B 1.257(19) 7_575 ?
O4 C8 1.014(19) 7_575 ?
O4 C7 1.334(8) . ?
O4 C6 1.424(17) . ?
O4 O4 1.442(13) 7_575 ?
O4 O5 1.457(9) 7_575 ?
O5 C6 0.978(16) 7_575 ?
O5 C5 1.20(3) 7_575 ?
O5 C8 1.420(18) . ?
O5 C9 1.45(3) . ?
C1 C3 0.758(15) 7_575 ?
C1 C2 1.636(15) . ?
C1 C4 1.97(3) 7_575 ?
C1 H1A 0.9608 . ?
C1 H1B 0.9596 . ?
C2 H2A 0.9598 . ?
C2 H2B 0.9591 . ?
C2 H2A 0.9598 7_575 ?
C2 H2B 0.9592 7_575 ?
C3 C4 1.48(3) . ?
C3 C10 1.78(3) 7_575 ?
C3 H3A 0.9596 . ?
C3 H3B 0.9597 . ?
C4 C10 0.62(3) 7_575 ?
C4 H4A 0.9613 . ?
C4 H4B 0.9594 . ?
C4 H10B 0.80(7) 7_575 ?
C5 C9 0.44(4) 7_575 ?
C5 C6 1.45(3) . ?
C5 C10 1.85(3) 7_575 ?
C5 C8 2.04(3) 7_575 ?
C5 H5A 0.9613 . ?
C5 H5B 0.9601 . ?
C5 H9A 0.99(6) 7_575 ?
C5 H9B 0.98(7) 7_575 ?
C6 C8 0.709(15) 7_575 ?
C6 C9 1.86(3) 7_575 ?
C6 H6A 0.9594 . ?
C6 H6B 0.9602 . ?
C6 H8A 1.02(3) 7_575 ?
C7 C8 1.646(18) 7_575 ?
C7 C8 1.646(18) . ?
C7 H7A 0.9601 . ?
C7 H7B 0.9591 . ?
C7 H7A 0.9601 7_575 ?
C7 H7B 0.9592 7_575 ?
C8 H8A 0.9605 . ?
C8 H8B 0.9600 . ?
C9 C10 1.44(3) . ?
C9 H9A 0.9607 . ?
C9 H9B 0.9598 . ?
C10 H10A 0.9606 . ?
C10 H10B 0.9598 . ?

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 85.475(17) 7_575 . ?
Br1 Pb1 Br1 95.883(13) 7_575 4_566 ?
Br1 Pb1 Br1 178.128(13) . 4_566 ?
Br1 Pb1 Br1 178.127(13) 7_575 6_657 ?
Br1 Pb1 Br1 95.883(13) . 6_657 ?
Br1 Pb1 Br1 82.731(16) 4_566 6_657 ?
Br1 Pb1 Br2 82.350(13) 7_575 . ?
Br1 Pb1 Br2 82.350(13) . . ?
Br1 Pb1 Br2 99.094(14) 4_566 . ?
Br1 Pb1 Br2 99.095(14) 6_657 . ?
Br1 Pb1 Br2 97.703(14) 7_575 6_657 ?
Br1 Pb1 Br2 97.703(14) . 6_657 ?
Br1 Pb1 Br2 80.851(13) 4_566 6_657 ?
Br1 Pb1 Br2 80.851(13) 6_657 6_657 ?
Br2 Pb1 Br2 179.927(19) . 6_657 ?
Pb1 Br1 Pb1 81.641(10) . 6_557 ?
Na1 Br2 Pb1 118.77(5) . . ?
Na1 Br2 Pb1 161.91(5) . 6_557 ?
Pb1 Br2 Pb1 79.313(15) . 6_557 ?
O5 Na1 O5 103.6(4) . 7_575 ?
O5 Na1 O1 138.6(3) . 7_575 ?
O5 Na1 O1 68.8(3) 7_575 7_575 ?
O5 Na1 O1 68.8(3) . . ?
O5 Na1 O1 138.6(3) 7_575 . ?
O1 Na1 O1 90.0(3) 7_575 . ?
O5 Na1 O3 139.9(3) . . ?
O5 Na1 O3 36.8(2) 7_575 . ?
O1 Na1 O3 41.3(2) 7_575 . ?
O1 Na1 O3 131.1(3) . . ?
O5 Na1 O3 36.8(2) . 7_575 ?
O5 Na1 O3 139.9(3) 7_575 7_575 ?
O1 Na1 O3 131.1(3) 7_575 7_575 ?
O1 Na1 O3 41.3(2) . 7_575 ?
O3 Na1 O3 169.4(3) . 7_575 ?
O5 Na1 O2 136.1(3) . . ?
O5 Na1 O2 102.7(3) 7_575 . ?
O1 Na1 O2 34.7(2) 7_575 . ?
O1 Na1 O2 68.1(3) . . ?
O3 Na1 O2 69.9(2) . . ?
O3 Na1 O2 106.8(3) 7_575 . ?
O5 Na1 O2 102.7(3) . 7_575 ?
O5 Na1 O2 136.1(3) 7_575 7_575 ?
O1 Na1 O2 68.1(3) 7_575 7_575 ?
O1 Na1 O2 34.7(2) . 7_575 ?
O3 Na1 O2 106.8(3) . 7_575 ?
O3 Na1 O2 69.9(2) 7_575 7_575 ?
O2 Na1 O2 37.1(3) . 7_575 ?
O5 Na1 O4 69.6(3) . . ?
O5 Na1 O4 35.4(2) 7_575 . ?
O1 Na1 O4 89.0(2) 7_575 . ?
O1 Na1 O4 113.7(3) . . ?
O3 Na1 O4 70.3(2) . . ?
O3 Na1 O4 104.7(2) 7_575 . ?
O2 Na1 O4 122.0(2) . . ?
O2 Na1 O4 135.9(3) 7_575 . ?
O5 Na1 O4 35.4(2) . 7_575 ?
O5 Na1 O4 69.6(3) 7_575 7_575 ?
O1 Na1 O4 113.7(3) 7_575 7_575 ?
O1 Na1 O4 89.0(2) . 7_575 ?
O3 Na1 O4 104.7(2) . 7_575 ?
O3 Na1 O4 70.3(2) 7_575 7_575 ?
O2 Na1 O4 135.9(3) . 7_575 ?
O2 Na1 O4 122.0(2) 7_575 7_575 ?
O4 Na1 O4 34.5(3) . 7_575 ?
O5 Na1 Br2 100.97(18) . . ?
O5 Na1 Br2 100.97(18) 7_575 . ?
O1 Na1 Br2 120.36(18) 7_575 . ?
O1 Na1 Br2 120.36(18) . . ?
O3 Na1 Br2 95.32(17) . . ?
O3 Na1 Br2 95.32(17) 7_575 . ?
O2 Na1 Br2 107.7(2) . . ?
O2 Na1 Br2 107.7(2) 7_575 . ?
O4 Na1 Br2 116.42(18) . . ?
O4 Na1 Br2 116.42(18) 7_575 . ?
O5 Na1 C1 92.1(3) . . ?
O5 Na1 C1 143.2(4) 7_575 . ?
O1 Na1 C1 77.4(4) 7_575 . ?
O1 Na1 C1 25.0(3) . . ?
O3 Na1 C1 117.1(4) . . ?
O3 Na1 C1 59.1(3) 7_575 . ?
O2 Na1 C1 47.7(4) . . ?
O2 Na1 C1 10.8(3) 7_575 . ?
O4 Na1 C1 133.8(3) . . ?
O4 Na1 C1 113.8(3) 7_575 . ?
Br2 Na1 C1 108.4(3) . . ?
C3 O1 C1 33.9(7) 7_575 . ?
C3 O1 C10 90.8(13) 7_575 . ?
C1 O1 C10 113.0(11) . . ?
C3 O1 O2 68.4(9) 7_575 7_575 ?
C1 O1 O2 34.6(5) . 7_575 ?
C10 O1 O2 131.8(13) . 7_575 ?
C3 O1 C4 69.8(13) 7_575 7_575 ?
C1 O1 C4 88.5(11) . 7_575 ?
C10 O1 C4 24.5(12) . 7_575 ?
O2 O1 C4 109.9(12) 7_575 7_575 ?
C3 O1 O3 122.5(11) 7_575 7_575 ?
C1 O1 O3 129.7(9) . 7_575 ?
C10 O1 O3 36.2(12) . 7_575 ?
O2 O1 O3 123.4(6) 7_575 7_575 ?
C4 O1 O3 52.9(10) 7_575 7_575 ?
C3 O1 Na1 139.2(10) 7_575 . ?
C1 O1 Na1 106.4(8) . . ?
C10 O1 Na1 105.1(14) . . ?
O2 O1 Na1 73.2(5) 7_575 . ?
C4 O1 Na1 112.5(14) 7_575 . ?
O3 O1 Na1 69.5(4) 7_575 . ?
C1 O2 C2 96.4(15) 7_575 . ?
C1 O2 C3 24.6(15) 7_575 . ?
C2 O2 C3 108.8(9) . . ?
C1 O2 O1 67.4(12) 7_575 7_575 ?
C2 O2 O1 125.8(8) . 7_575 ?
C3 O2 O1 42.8(7) . 7_575 ?
C1 O2 O2 150.6(13) 7_575 7_575 ?
C2 O2 O2 54.4(4) . 7_575 ?
C3 O2 O2 157.2(8) . 7_575 ?
O1 O2 O2 130.4(4) 7_575 7_575 ?
C1 O2 Na1 136.3(14) 7_575 . ?
C2 O2 Na1 120.7(5) . . ?
C3 O2 Na1 113.7(8) . . ?
O1 O2 Na1 72.1(4) 7_575 . ?
O2 O2 Na1 71.47(17) 7_575 . ?
C10 O3 C9 80(2) 7_575 7_575 ?
C10 O3 C4 22(3) 7_575 . ?
C9 O3 C4 101.7(18) 7_575 . ?
C10 O3 C5 96(2) 7_575 . ?
C9 O3 C5 16(2) 7_575 . ?
C4 O3 C5 117.6(17) . . ?
C10 O3 O5 141.0(18) 7_575 7_575 ?
C9 O3 O5 63.6(12) 7_575 7_575 ?
C4 O3 O5 161.5(14) . 7_575 ?
C5 O3 O5 48.0(12) . 7_575 ?
C10 O3 O1 57.1(17) 7_575 7_575 ?
C9 O3 O1 101.1(16) 7_575 7_575 ?
C4 O3 O1 55.4(13) . 7_575 ?
C5 O3 O1 109.2(14) . 7_575 ?
O5 O3 O1 114.1(5) 7_575 7_575 ?
C10 O3 Na1 125.2(17) 7_575 . ?
C9 O3 Na1 122.4(14) 7_575 . ?
C4 O3 Na1 114.2(13) . . ?
C5 O3 Na1 111.6(13) . . ?
O5 O3 Na1 69.7(4) 7_575 . ?
O1 O3 Na1 69.2(3) 7_575 . ?
C10 O3 H10B 48.7(9) 7_575 7_575 ?
C9 O3 H10B 113(2) 7_575 7_575 ?
C4 O3 H10B 34(3) . 7_575 ?
C5 O3 H10B 126(2) . 7_575 ?
O5 O3 H10B 159.5(15) 7_575 7_575 ?
O1 O3 H10B 86.3(14) 7_575 7_575 ?
Na1 O3 H10B 122.6(15) . 7_575 ?
C8 O4 C7 87.9(13) 7_575 . ?
C8 O4 C6 27.9(11) 7_575 . ?
C7 O4 C6 107.2(9) . . ?
C8 O4 O4 143.3(11) 7_575 7_575 ?
C7 O4 O4 57.3(4) . 7_575 ?
C6 O4 O4 162.9(8) . 7_575 ?
C8 O4 O5 67.4(9) 7_575 7_575 ?
C7 O4 O5 125.4(7) . 7_575 ?
C6 O4 O5 39.7(6) . 7_575 ?
O4 O4 O5 140.7(4) 7_575 7_575 ?
C8 O4 Na1 134.5(11) 7_575 . ?
C7 O4 Na1 106.3(5) . . ?
C6 O4 Na1 108.3(7) . . ?
O4 O4 Na1 72.75(16) 7_575 . ?
O5 O4 Na1 69.3(4) 7_575 . ?
C6 O5 C5 82.4(16) 7_575 7_575 ?
C6 O5 C8 27.2(12) 7_575 . ?
C5 O5 C8 101.4(15) 7_575 . ?
C6 O5 C9 98.1(15) 7_575 . ?
C5 O5 C9 15.8(19) 7_575 . ?
C8 O5 C9 116.4(14) . . ?
C6 O5 O4 68.3(9) 7_575 7_575 ?
C5 O5 O4 122.2(16) 7_575 7_575 ?
C8 O5 O4 41.2(7) . 7_575 ?
C9 O5 O4 129.8(14) . 7_575 ?
C6 O5 O3 144.0(12) 7_575 7_575 ?
C5 O5 O3 63.9(12) 7_575 7_575 ?
C8 O5 O3 164.1(10) . 7_575 ?
C9 O5 O3 48.5(10) . 7_575 ?
O4 O5 O3 140.3(7) 7_575 7_575 ?
C6 O5 Na1 142.0(11) 7_575 . ?
C5 O5 Na1 128.0(14) 7_575 . ?
C8 O5 Na1 115.2(8) . . ?
C9 O5 Na1 113.7(11) . . ?
O4 O5 Na1 75.3(4) 7_575 . ?
O3 O5 Na1 73.5(4) 7_575 . ?
C3 C1 O2 128(3) 7_575 7_575 ?
C3 C1 O1 50.3(18) 7_575 . ?
O2 C1 O1 78.1(14) 7_575 . ?
C3 C1 C2 135(3) 7_575 . ?
O2 C1 C2 53.2(11) 7_575 . ?
O1 C1 C2 109.9(10) . . ?
C3 C1 C4 41(2) 7_575 7_575 ?
O2 C1 C4 109.1(17) 7_575 7_575 ?
O1 C1 C4 48.2(8) . 7_575 ?
C2 C1 C4 157.3(12) . 7_575 ?
C3 C1 Na1 98(2) 7_575 . ?
O2 C1 Na1 32.9(11) 7_575 . ?
O1 C1 Na1 48.5(7) . . ?
C2 C1 Na1 82.7(6) . . ?
C4 C1 Na1 77.1(9) 7_575 . ?
C3 C1 H1A 58.8 7_575 . ?
O2 C1 H1A 156.8 7_575 . ?
O1 C1 H1A 106.3 . . ?
C2 C1 H1A 105.0 . . ?
C4 C1 H1A 89.3 7_575 . ?
Na1 C1 H1A 154.2 . . ?
C3 C1 H1B 112.1 7_575 . ?
O2 C1 H1B 89.8 7_575 . ?
O1 C1 H1B 113.7 . . ?
C2 C1 H1B 113.1 . . ?
C4 C1 H1B 77.7 7_575 . ?
Na1 C1 H1B 90.4 . . ?
H1A C1 H1B 108.3 . . ?
O2 C2 O2 71.1(9) 7_575 . ?
O2 C2 C1 101.4(9) 7_575 7_575 ?
O2 C2 C1 30.3(6) . 7_575 ?
O2 C2 C1 30.3(6) 7_575 . ?
O2 C2 C1 101.4(9) . . ?
C1 C2 C1 131.4(13) 7_575 . ?
O2 C2 H2A 122.9 7_575 . ?
O2 C2 H2A 110.8 . . ?
C1 C2 H2A 96.3 7_575 . ?
C1 C2 H2A 113.9 . . ?
O2 C2 H2B 124.4 7_575 . ?
O2 C2 H2B 110.7 . . ?
C1 C2 H2B 91.9 7_575 . ?
C1 C2 H2B 111.4 . . ?
H2A C2 H2B 108.5 . . ?
O2 C2 H2A 110.8(5) 7_575 7_575 ?
O2 C2 H2A 122.9(5) . 7_575 ?
C1 C2 H2A 113.9(7) 7_575 7_575 ?
C1 C2 H2A 96.3(7) . 7_575 ?
H2A C2 H2A 18.6 . 7_575 ?
H2B C2 H2A 112.1 . 7_575 ?
O2 C2 H2B 110.7(5) 7_575 7_575 ?
O2 C2 H2B 124.4(5) . 7_575 ?
C1 C2 H2B 111.4(6) 7_575 7_575 ?
C1 C2 H2B 91.9(6) . 7_575 ?
H2A C2 H2B 112.1 . 7_575 ?
H2B C2 H2B 21.0 . 7_575 ?
H2A C2 H2B 108.5 7_575 7_575 ?
C1 C3 O1 96(2) 7_575 7_575 ?
C1 C3 O2 27.2(16) 7_575 . ?
O1 C3 O2 68.8(8) 7_575 . ?
C1 C3 C4 120(3) 7_575 . ?
O1 C3 C4 68.6(13) 7_575 . ?
O2 C3 C4 109.4(17) . . ?
C1 C3 C10 127(3) 7_575 7_575 ?
O1 C3 C10 53.2(11) 7_575 7_575 ?
O2 C3 C10 108.3(14) . 7_575 ?
C4 C3 C10 19.1(14) . 7_575 ?
C1 C3 H3A 85.0 7_575 . ?
O1 C3 H3A 179.2 7_575 . ?
O2 C3 H3A 112.0 . . ?
C4 C3 H3A 110.8 . . ?
C10 C3 H3A 126.1 7_575 . ?
C1 C3 H3B 122.0 7_575 . ?
O1 C3 H3B 71.4 7_575 . ?
O2 C3 H3B 108.4 . . ?
C4 C3 H3B 107.7 . . ?
C10 C3 H3B 90.6 7_575 . ?
H3A C3 H3B 108.3 . . ?
C1 C3 H1A 72(2) 7_575 7_575 ?
O1 C3 H1A 156(2) 7_575 7_575 ?
O2 C3 H1A 96.9(11) . 7_575 ?
C4 C3 H1A 136(2) . 7_575 ?
C10 C3 H1A 150.2(18) 7_575 7_575 ?
H3A C3 H1A 24.8 . 7_575 ?
H3B C3 H1A 96.5 . 7_575 ?
C10 C4 O3 37(5) 7_575 . ?
C10 C4 O1 74(5) 7_575 7_575 ?
O3 C4 O1 71.7(13) . 7_575 ?
C10 C4 C3 109(6) 7_575 . ?
O3 C4 C3 113(2) . . ?
O1 C4 C3 41.5(10) 7_575 . ?
C10 C4 C1 117(6) 7_575 7_575 ?
O3 C4 C1 107.8(18) . 7_575 ?
O1 C4 C1 43.3(10) 7_575 7_575 ?
C3 C4 C1 19.5(8) . 7_575 ?
C10 C4 H4A 78.1 7_575 . ?
O3 C4 H4A 109.4 . . ?
O1 C4 H4A 124.2 7_575 . ?
C3 C4 H4A 111.6 . . ?
C1 C4 H4A 129.4 7_575 . ?
C10 C4 H4B 137.3 7_575 . ?
O3 C4 H4B 106.9 . . ?
O1 C4 H4B 125.2 7_575 . ?
C3 C4 H4B 107.5 . . ?
C1 C4 H4B 92.1 7_575 . ?
H4A C4 H4B 108.2 . . ?
C10 C4 H10B 84(6) 7_575 7_575 ?
O3 C4 H10B 62(2) . 7_575 ?
O1 C4 H10B 126(5) 7_575 7_575 ?
C3 C4 H10B 150(6) . 7_575 ?
C1 C4 H10B 131(5) 7_575 7_575 ?
H4A C4 H10B 97.4 . 7_575 ?
H4B C4 H10B 53.4 . 7_575 ?
C9 C5 O5 116(9) 7_575 7_575 ?
C9 C5 C6 158(10) 7_575 . ?
O5 C5 C6 42.1(11) 7_575 . ?
C9 C5 O3 49(7) 7_575 . ?
O5 C5 O3 68.1(17) 7_575 . ?
C6 C5 O3 109(2) . . ?
C9 C5 C10 17(7) 7_575 7_575 ?
O5 C5 C10 99(2) 7_575 7_575 ?
C6 C5 C10 141(3) . 7_575 ?
O3 C5 C10 32.5(13) . 7_575 ?
C9 C5 C8 155(9) 7_575 7_575 ?
O5 C5 C8 43.1(10) 7_575 7_575 ?
C6 C5 C8 13.2(11) . 7_575 ?
O3 C5 C8 111(2) . 7_575 ?
C10 C5 C8 140(2) 7_575 7_575 ?
C9 C5 H5A 82.8 7_575 . ?
O5 C5 H5A 133.0 7_575 . ?
C6 C5 H5A 111.1 . . ?
O3 C5 H5A 107.8 . . ?
C10 C5 H5A 93.4 7_575 . ?
C8 C5 H5A 121.1 7_575 . ?
C9 C5 H5B 77.0 7_575 . ?
O5 C5 H5B 117.4 7_575 . ?
C6 C5 H5B 112.2 . . ?
O3 C5 H5B 107.9 . . ?
C10 C5 H5B 85.8 7_575 . ?
C8 C5 H5B 99.7 7_575 . ?
H5A C5 H5B 108.5 . . ?
C9 C5 H9A 73(8) 7_575 7_575 ?
O5 C5 H9A 129(5) 7_575 7_575 ?
C6 C5 H9A 118(4) . 7_575 ?
O3 C5 H9A 94(3) . 7_575 ?
C10 C5 H9A 82(2) 7_575 7_575 ?
C8 C5 H9A 129(3) 7_575 7_575 ?
H5A C5 H9A 13.5 . 7_575 ?
H5B C5 H9A 113.7 . 7_575 ?
C9 C5 H9B 74(8) 7_575 7_575 ?
O5 C5 H9B 127(5) 7_575 7_575 ?
C6 C5 H9B 118(3) . 7_575 ?
O3 C5 H9B 111(3) . 7_575 ?
C10 C5 H9B 85(3) 7_575 7_575 ?
C8 C5 H9B 106(3) 7_575 7_575 ?
H5A C5 H9B 98.5 . 7_575 ?
H5B C5 H9B 10.0 . 7_575 ?
H9A C5 H9B 103.8 7_575 7_575 ?
C8 C6 O5 114(3) 7_575 7_575 ?
C8 C6 O4 42(2) 7_575 . ?
O5 C6 O4 72.0(11) 7_575 . ?
C8 C6 C5 139(4) 7_575 . ?
O5 C6 C5 55.6(15) 7_575 . ?
O4 C6 C5 108.8(18) . . ?
C8 C6 C9 139(3) 7_575 7_575 ?
O5 C6 C9 50.5(12) 7_575 7_575 ?
O4 C6 C9 105.9(14) . 7_575 ?
C5 C6 C9 5(2) . 7_575 ?
C8 C6 H6A 70.9 7_575 . ?
O5 C6 H6A 159.6 7_575 . ?
O4 C6 H6A 108.2 . . ?
C5 C6 H6A 107.2 . . ?
C9 C6 H6A 112.2 7_575 . ?
C8 C6 H6B 106.8 7_575 . ?
O5 C6 H6B 89.6 7_575 . ?
O4 C6 H6B 111.8 . . ?
C5 C6 H6B 112.2 . . ?
C9 C6 H6B 110.3 7_575 . ?
H6A C6 H6B 108.5 . . ?
C8 C6 H8A 65(2) 7_575 7_575 ?
O5 C6 H8A 152(3) 7_575 7_575 ?
O4 C6 H8A 103.7(13) . 7_575 ?
C5 C6 H8A 145(3) . 7_575 ?
C9 C6 H8A 149(2) 7_575 7_575 ?
H6A C6 H8A 48.4 . 7_575 ?
H6B C6 H8A 65.8 . 7_575 ?
O4 C7 O4 65.4(7) . 7_575 ?
O4 C7 C8 38.0(7) . 7_575 ?
O4 C7 C8 102.7(10) 7_575 7_575 ?
O4 C7 C8 102.7(10) . . ?
O4 C7 C8 38.0(7) 7_575 . ?
C8 C7 C8 137.4(16) 7_575 . ?
O4 C7 Na1 49.2(4) . . ?
O4 C7 Na1 49.2(4) 7_575 . ?
C8 C7 Na1 79.6(7) 7_575 . ?
C8 C7 Na1 79.6(7) . . ?
O4 C7 H7A 112.0 . . ?
O4 C7 H7A 121.6 7_575 . ?
C8 C7 H7A 99.3 7_575 . ?
C8 C7 H7A 114.7 . . ?
Na1 C7 H7A 83.7 . . ?
O4 C7 H7B 109.9 . . ?
O4 C7 H7B 127.3 7_575 . ?
C8 C7 H7B 81.8 7_575 . ?
C8 C7 H7B 108.4 . . ?
Na1 C7 H7B 159.1 . . ?
H7A C7 H7B 108.9 . . ?
O4 C7 H7A 121.6(5) . 7_575 ?
O4 C7 H7A 112.0(5) 7_575 7_575 ?
C8 C7 H7A 114.7(7) 7_575 7_575 ?
C8 C7 H7A 99.3(7) . 7_575 ?
Na1 C7 H7A 83.69(16) . 7_575 ?
H7A C7 H7A 15.8 . 7_575 ?
H7B C7 H7A 113.0 . 7_575 ?
O4 C7 H7B 127.3(5) . 7_575 ?
O4 C7 H7B 109.9(4) 7_575 7_575 ?
C8 C7 H7B 108.4(7) 7_575 7_575 ?
C8 C7 H7B 81.8(7) . 7_575 ?
Na1 C7 H7B 159.13(12) . 7_575 ?
H7A C7 H7B 113.0 . 7_575 ?
H7B C7 H7B 28.4 . 7_575 ?
H7A C7 H7B 108.9 7_575 7_575 ?
C6 C8 O4 110(3) 7_575 7_575 ?
C6 C8 O5 39(2) 7_575 . ?
O4 C8 O5 71.4(12) 7_575 . ?
C6 C8 C7 137(3) 7_575 . ?
O4 C8 C7 54.1(10) 7_575 . ?
O5 C8 C7 107.8(13) . . ?
C6 C8 C5 28(3) 7_575 7_575 ?
O4 C8 C5 93.8(16) 7_575 7_575 ?
O5 C8 C5 35.5(10) . 7_575 ?
C7 C8 C5 142.0(15) . 7_575 ?
C6 C8 H8A 73.2 7_575 . ?
O4 C8 H8A 157.2 7_575 . ?
O5 C8 H8A 107.1 . . ?
C7 C8 H8A 107.5 . . ?
C5 C8 H8A 96.8 7_575 . ?
C6 C8 H8B 107.1 7_575 . ?
O4 C8 H8B 92.7 7_575 . ?
O5 C8 H8B 113.6 . . ?
C7 C8 H8B 112.5 . . ?
C5 C8 H8B 86.0 7_575 . ?
H8A C8 H8B 108.1 . . ?
C6 C8 H6A 66(2) 7_575 7_575 ?
O4 C8 H6A 154(3) 7_575 7_575 ?
O5 C8 H6A 103.2(12) . 7_575 ?
C7 C8 H6A 146(2) . 7_575 ?
C5 C8 H6A 71.4(16) 7_575 7_575 ?
H8A C8 H6A 49.2 . 7_575 ?
H8B C8 H6A 65.1 . 7_575 ?
C5 C9 O3 115(9) 7_575 7_575 ?
C5 C9 C10 158(10) 7_575 . ?
O3 C9 C10 43.4(16) 7_575 . ?
C5 C9 O5 48(8) 7_575 . ?
O3 C9 O5 67.9(16) 7_575 . ?
C10 C9 O5 110(2) . . ?
C5 C9 C6 17(8) 7_575 7_575 ?
O3 C9 C6 98.3(19) 7_575 7_575 ?
C10 C9 C6 141(3) . 7_575 ?
O5 C9 C6 31.3(7) . 7_575 ?
C5 C9 H9A 81.2 7_575 . ?
O3 C9 H9A 113.3 7_575 . ?
C10 C9 H9A 108.8 . . ?
O5 C9 H9A 109.0 . . ?
C6 C9 H9A 90.3 7_575 . ?
C5 C9 H9B 79.9 7_575 . ?
O3 C9 H9B 137.4 7_575 . ?
C10 C9 H9B 113.7 . . ?
O5 C9 H9B 107.2 . . ?
C6 C9 H9B 90.3 7_575 . ?
H9A C9 H9B 108.2 . . ?
C5 C9 H5A 72(8) 7_575 7_575 ?
O3 C9 H5A 125(5) 7_575 7_575 ?
C10 C9 H5A 121(4) . 7_575 ?
O5 C9 H5A 107(4) . 7_575 ?
C6 C9 H5A 83(3) 7_575 7_575 ?
H9A C9 H5A 13.3 . 7_575 ?
H9B C9 H5A 97.1 . 7_575 ?
C5 C9 H5B 77(8) 7_575 7_575 ?
O3 C9 H5B 130(5) 7_575 7_575 ?
C10 C9 H5B 114(4) . 7_575 ?
O5 C9 H5B 98(4) . 7_575 ?
C6 C9 H5B 85(3) 7_575 7_575 ?
H9A C9 H5B 116.7 . 7_575 ?
H9B C9 H5B 10.2 . 7_575 ?
H5A C9 H5B 104.9 7_575 7_575 ?
C4 C10 O3 121(8) 7_575 7_575 ?
C4 C10 O1 82(6) 7_575 . ?
O3 C10 O1 87(2) 7_575 . ?
C4 C10 C9 173(7) 7_575 . ?
O3 C10 C9 56.4(15) 7_575 . ?
O1 C10 C9 105(2) . . ?
C4 C10 C3 52(5) 7_575 7_575 ?
O3 C10 C3 118(2) 7_575 7_575 ?
O1 C10 C3 36.0(8) . 7_575 ?
C9 C10 C3 135(2) . 7_575 ?
C4 C10 C5 171(7) 7_575 7_575 ?
O3 C10 C5 51.4(14) 7_575 7_575 ?
O1 C10 C5 102.6(16) . 7_575 ?
C9 C10 C5 5(2) . 7_575 ?
C3 C10 C5 135(2) 7_575 7_575 ?
C4 C10 Na1 100(6) 7_575 . ?
O3 C10 Na1 39.4(14) 7_575 . ?
O1 C10 Na1 48.5(10) . . ?
C9 C10 Na1 82.0(17) . . ?
C3 C10 Na1 79.1(11) 7_575 . ?
C5 C10 Na1 77.3(13) 7_575 . ?
C4 C10 H10A 78.2 7_575 . ?
O3 C10 H10A 158.7 7_575 . ?
O1 C10 H10A 105.9 . . ?
C9 C10 H10A 103.1 . . ?
C3 C10 H10A 79.6 7_575 . ?
C5 C10 H10A 108.2 7_575 . ?
Na1 C10 H10A 153.8 . . ?
C4 C10 H10B 56.3 7_575 . ?
O3 C10 H10B 79.7 7_575 . ?
O1 C10 H10B 116.6 . . ?
C9 C10 H10B 116.7 . . ?
C3 C10 H10B 103.7 7_575 . ?
C5 C10 H10B 114.5 7_575 . ?
Na1 C10 H10B 91.3 . . ?
H10A C10 H10B 108.4 . . ?

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
C3 H3A Br1 0.96 2.93 3.690(15) 136.9 8_665 yes
C6 H6B Br1 0.96 3.01 3.925(18) 160.3 4_566 yes
C10 H10A Br1 0.96 3.09 3.95(4) 150.2 5_666 yes

_refine_diff_density_max         1.345
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.134



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1951853'
loop_
_audit_author_name
_audit_author_address
'guo-jun yuan'
;nanjing xiaozhuang university
China
;
_audit_update_record             
;
2021-07-22 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H20 Br3 Na O5 Pb'
_chemical_formula_sum            'C10 H20 Br3 Na O5 Pb'
_chemical_formula_weight         690.17

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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.
;

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'

_cell_length_a                   7.8377(3)
_cell_length_b                   13.8396(6)
_cell_length_c                   16.4718(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1786.71(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8431
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      28.32

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.566
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    16.188
_shelx_estimated_absorpt_T_min   0.269
_shelx_estimated_absorpt_T_max   0.294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3157
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_source.type              microfocus
_diffrn_radiation_type           MoK\a
_diffrn_source.source            'Ius 2.0'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            17249
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.473
_diffrn_reflns_theta_max         28.335
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2297
_reflns_number_gt                1924
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0227P)²+0.4136P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00095(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2297
_refine_ls_number_parameters     153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0521
_refine_ls_wR_factor_gt          0.0492
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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

_refine_diff_density_max         2.355
_refine_diff_density_min         -1.602
_refine_diff_density_rms         0.169



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2098317'
loop_
_audit_author_name
_audit_author_address
'guo-jun yuan'
;nanjing xiaozhuang university
China
;
_audit_update_record             
;
2021-07-22 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H20 Br3 Na O5 Pb'
_chemical_formula_sum            'C10 H20 Br3 Na O5 Pb'
_chemical_formula_weight         690.17

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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.
;

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'

_cell_length_a                   7.8755(3)
_cell_length_b                   13.8822(5)
_cell_length_c                   16.5729(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1811.90(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    7228
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      28.33

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.530
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    15.962
_shelx_estimated_absorpt_T_min   0.273
_shelx_estimated_absorpt_T_max   0.298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3157
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_source.type              microfocus
_diffrn_radiation_type           MoK\a
_diffrn_source.source            'Ius 2.0'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            17844
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.864
_diffrn_reflns_theta_max         28.332
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2321
_reflns_number_gt                1785
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00106(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2321
_refine_ls_number_parameters     158
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0543
_refine_ls_wR_factor_gt          0.0496
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.67432(2) 0.750000 0.74976(2) 0.02640(9) Uani 1 2 d S T P . .
Br1 Br 0.43280(4) 0.60426(3) 0.81417(3) 0.03615(12) Uani 1 1 d . . . . .
Br2 Br 0.42273(7) 0.750000 0.60640(3) 0.03947(16) Uani 1 2 d S T P . .
Na1 Na 0.5589(2) 0.750000 0.44173(13) 0.0317(5) Uani 1 2 d S T P . .
O1 O 0.4740(8) 0.6288(4) 0.3471(4) 0.0453(15) Uani 0.5 1 d . . P . .
O2 O 0.3357(8) 0.8067(5) 0.3540(4) 0.0407(16) Uani 0.5 1 d . . P . .
O3 O 0.5674(7) 0.9219(4) 0.4323(4) 0.0372(14) Uani 0.5 1 d . . P . .
O4 O 0.8518(7) 0.8029(4) 0.4270(4) 0.0363(13) Uani 0.5 1 d . . P . .
O5 O 0.7428(8) 0.6173(4) 0.4474(4) 0.0437(15) Uani 0.5 1 d . . P . .
C1 C 0.3015(14) 0.6433(9) 0.3315(7) 0.046(3) Uani 0.5 1 d . . P . .
H1A H 0.271957 0.599560 0.289035 0.055 Uiso 0.5 1 d R U P . .
H1B H 0.228887 0.630829 0.376545 0.055 Uiso 0.5 1 d R U P . .
C2 C 0.2808(8) 0.750000 0.2945(5) 0.0529(17) Uani 1 2 d S T P . .
H2A H 0.344323 0.761170 0.246165 0.063 Uiso 0.5 1 d R U P . .
H2B H 0.163526 0.762560 0.283605 0.063 Uiso 0.5 1 d R U P . .
C3 C 0.3681(16) 0.9012(7) 0.3234(7) 0.045(3) Uani 0.5 1 d . . P . .
H3A H 0.267529 0.927808 0.299830 0.054 Uiso 0.5 1 d R U P . .
H3B H 0.454026 0.897990 0.282697 0.054 Uiso 0.5 1 d R U P . .
C4 C 0.4273(15) 0.9647(13) 0.3904(10) 0.043(3) Uani 0.5 1 d . . P . .
H4A H 0.457705 1.027339 0.370667 0.052 Uiso 0.5 1 d R U P . .
H4B H 0.337494 0.972218 0.428737 0.052 Uiso 0.5 1 d R U P . .
C5 C 0.734(3) 0.959(3) 0.4088(17) 0.038(5) Uani 0.5 1 d . U P . .
H5A H 0.741752 1.026262 0.422127 0.046 Uiso 0.5 1 d R U P . .
H5B H 0.746452 0.952281 0.351677 0.046 Uiso 0.5 1 d R U P . .
C6 C 0.8584(15) 0.9005(8) 0.4519(8) 0.039(3) Uani 0.5 1 d . . P . .
H6A H 0.967751 0.924399 0.436696 0.047 Uiso 0.5 1 d R U P . .
H6B H 0.846123 0.907269 0.509026 0.047 Uiso 0.5 1 d R U P . .
C7 C 0.9419(7) 0.750000 0.4796(4) 0.0548(18) Uani 1 2 d S T P . .
H7A H 0.904763 0.759500 0.534052 0.066 Uiso 0.5 1 d R U P . .
H7B H 1.059337 0.766940 0.475852 0.066 Uiso 0.5 1 d R U P . .
C8 C 0.9197(15) 0.6393(9) 0.4457(8) 0.050(3) Uani 0.5 1 d . . P . .
H8A H 0.975864 0.596811 0.482631 0.061 Uiso 0.5 1 d R U P . .
H8B H 0.969724 0.630552 0.393560 0.061 Uiso 0.5 1 d R U P . .
C9 C 0.692(3) 0.538(2) 0.3987(19) 0.043(5) Uani 0.5 1 d . . P . .
H9A H 0.721828 0.479337 0.425556 0.052 Uiso 0.5 1 d R U P . .
H9B H 0.754298 0.541258 0.349175 0.052 Uiso 0.5 1 d R U P . .
C10 C 0.5084(18) 0.5405(12) 0.3869(13) 0.056(5) Uani 0.5 1 d . . P . .
H10A H 0.488354 0.490974 0.347717 0.068 Uiso 0.5 1 d R U P . .
H10B H 0.440603 0.527103 0.433457 0.068 Uiso 0.5 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.9751(4) . ?
Pb1 Br1 2.9751(4) 7_575 ?
Pb1 Br1 3.0594(4) 6_657 ?
Pb1 Br1 3.0594(4) 4_566 ?
Pb1 Br2 3.0838(6) 6_657 ?
Pb1 Br2 3.0937(6) . ?
Br2 Na1 2.932(2) . ?
Na1 O5 2.345(6) 7_575 ?
Na1 O5 2.345(6) . ?
Na1 O3 2.393(6) 7_575 ?
Na1 O3 2.393(6) . ?
Na1 O1 2.395(7) . ?
Na1 O1 2.395(7) 7_575 ?
Na1 O2 2.414(7) . ?
Na1 O2 2.414(7) 7_575 ?
Na1 O4 2.434(6) 7_575 ?
Na1 O4 2.434(6) . ?
Na1 C10 3.073(17) . ?
O1 C3 1.012(11) 7_575 ?
O1 C1 1.397(12) . ?
O1 O2 1.414(8) 7_575 ?
O1 C10 1.419(18) . ?
O1 C4 1.529(17) 7_575 ?
O1 O3 1.742(9) 7_575 ?
O2 C1 0.832(10) 7_575 ?
O2 C2 1.334(8) . ?
O2 C3 1.429(11) . ?
O2 O2 1.575(13) 7_575 ?
O3 C10 1.027(19) 7_575 ?
O3 C9 1.26(3) 7_575 ?
O3 C4 1.433(15) . ?
O3 C5 1.46(3) . ?
O3 O5 1.506(9) 7_575 ?
O3 H10B 1.224(13) 7_575 ?
O4 C8 1.013(13) 7_575 ?
O4 C7 1.343(7) . ?
O4 C6 1.416(13) . ?
O4 O5 1.441(7) 7_575 ?
O4 O4 1.470(11) 7_575 ?
O5 C6 0.946(12) 7_575 ?
O5 C5 1.24(3) 7_575 ?
O5 C9 1.42(3) . ?
O5 C8 1.426(12) . ?
C1 C3 0.822(11) 7_575 ?
C1 C2 1.611(12) . ?
C1 H1A 0.9583 . ?
C1 H1B 0.9567 . ?
C2 H2A 0.9568 . ?
C2 H2B 0.9566 . ?
C2 H2A 0.9568 7_575 ?
C2 H2B 0.9566 7_575 ?
C3 C4 1.49(2) . ?
C3 C10 1.73(2) 7_575 ?
C3 H3A 0.9572 . ?
C3 H3B 0.9569 . ?
C4 C10 0.646(17) 7_575 ?
C4 H4A 0.9595 . ?
C4 H4B 0.9567 . ?
C4 H10B 0.73(4) 7_575 ?
C5 C9 0.37(5) 7_575 ?
C5 C6 1.46(3) . ?
C5 C10 1.82(3) 7_575 ?
C5 H5A 0.9599 . ?
C5 H5B 0.9569 . ?
C5 H9A 0.90(7) 7_575 ?
C5 H9B 1.00(6) 7_575 ?
C6 C8 0.741(11) 7_575 ?
C6 C9 1.79(3) 7_575 ?
C6 H6A 0.9569 . ?
C6 H6B 0.9570 . ?
C7 C8 1.646(13) . ?
C7 C8 1.646(13) 7_575 ?
C7 H7A 0.9570 . ?
C7 H7B 0.9567 . ?
C7 H7A 0.9569 7_575 ?
C7 H7B 0.9567 7_575 ?
C8 H8A 0.9581 . ?
C8 H8B 0.9569 . ?
C9 C10 1.46(3) . ?
C9 H9A 0.9589 . ?
C9 H9B 0.9568 . ?
C10 H10A 0.9583 . ?
C10 H10B 0.9570 . ?

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 85.697(15) . 7_575 ?
Br1 Pb1 Br1 95.735(12) . 6_657 ?
Br1 Pb1 Br1 178.028(12) 7_575 6_657 ?
Br1 Pb1 Br1 178.028(11) . 4_566 ?
Br1 Pb1 Br1 95.735(12) 7_575 4_566 ?
Br1 Pb1 Br1 82.802(15) 6_657 4_566 ?
Br1 Pb1 Br2 97.366(12) . 6_657 ?
Br1 Pb1 Br2 97.366(12) 7_575 6_657 ?
Br1 Pb1 Br2 81.119(11) 6_657 6_657 ?
Br1 Pb1 Br2 81.119(11) 4_566 6_657 ?
Br1 Pb1 Br2 82.304(11) . . ?
Br1 Pb1 Br2 82.304(11) 7_575 . ?
Br1 Pb1 Br2 99.218(12) 6_657 . ?
Br1 Pb1 Br2 99.218(12) 4_566 . ?
Br2 Pb1 Br2 179.547(16) 6_657 . ?
Pb1 Br1 Pb1 81.454(9) . 6_557 ?
Na1 Br2 Pb1 162.08(4) . 6_557 ?
Na1 Br2 Pb1 118.72(4) . . ?
Pb1 Br2 Pb1 79.200(14) 6_557 . ?
O5 Na1 O5 103.5(3) 7_575 . ?
O5 Na1 O3 140.2(2) 7_575 7_575 ?
O5 Na1 O3 37.0(2) . 7_575 ?
O5 Na1 O3 37.0(2) 7_575 . ?
O5 Na1 O3 140.2(2) . . ?
O3 Na1 O3 171.9(3) 7_575 . ?
O5 Na1 O1 138.6(2) 7_575 . ?
O5 Na1 O1 69.3(2) . . ?
O3 Na1 O1 42.7(2) 7_575 . ?
O3 Na1 O1 131.7(2) . . ?
O5 Na1 O1 69.3(2) 7_575 7_575 ?
O5 Na1 O1 138.6(2) . 7_575 ?
O3 Na1 O1 131.7(2) 7_575 7_575 ?
O3 Na1 O1 42.7(2) . 7_575 ?
O1 Na1 O1 89.2(3) . 7_575 ?
O5 Na1 O2 102.6(2) 7_575 . ?
O5 Na1 O2 136.9(2) . . ?
O3 Na1 O2 107.9(2) 7_575 . ?
O3 Na1 O2 69.9(2) . . ?
O1 Na1 O2 68.4(2) . . ?
O1 Na1 O2 34.2(2) 7_575 . ?
O5 Na1 O2 136.9(2) 7_575 7_575 ?
O5 Na1 O2 102.6(2) . 7_575 ?
O3 Na1 O2 69.9(2) 7_575 7_575 ?
O3 Na1 O2 107.9(2) . 7_575 ?
O1 Na1 O2 34.2(2) . 7_575 ?
O1 Na1 O2 68.4(2) 7_575 7_575 ?
O2 Na1 O2 38.1(3) . 7_575 ?
O5 Na1 O4 69.8(2) 7_575 7_575 ?
O5 Na1 O4 35.04(19) . 7_575 ?
O3 Na1 O4 70.46(19) 7_575 7_575 ?
O3 Na1 O4 105.5(2) . 7_575 ?
O1 Na1 O4 89.2(2) . 7_575 ?
O1 Na1 O4 114.3(2) 7_575 7_575 ?
O2 Na1 O4 136.7(2) . 7_575 ?
O2 Na1 O4 122.1(2) 7_575 7_575 ?
O5 Na1 O4 35.04(19) 7_575 . ?
O5 Na1 O4 69.8(2) . . ?
O3 Na1 O4 105.5(2) 7_575 . ?
O3 Na1 O4 70.46(19) . . ?
O1 Na1 O4 114.3(2) . . ?
O1 Na1 O4 89.2(2) 7_575 . ?
O2 Na1 O4 122.1(2) . . ?
O2 Na1 O4 136.7(2) 7_575 . ?
O4 Na1 O4 35.1(3) 7_575 . ?
O5 Na1 Br2 100.89(16) 7_575 . ?
O5 Na1 Br2 100.89(16) . . ?
O3 Na1 Br2 94.07(15) 7_575 . ?
O3 Na1 Br2 94.07(15) . . ?
O1 Na1 Br2 120.50(15) . . ?
O1 Na1 Br2 120.50(15) 7_575 . ?
O2 Na1 Br2 107.14(17) . . ?
O2 Na1 Br2 107.14(17) 7_575 . ?
O4 Na1 Br2 116.12(16) 7_575 . ?
O4 Na1 Br2 116.12(16) . . ?
O5 Na1 C10 146.6(3) 7_575 . ?
O5 Na1 C10 49.3(3) . . ?
O3 Na1 C10 16.3(4) 7_575 . ?
O3 Na1 C10 158.2(4) . . ?
O1 Na1 C10 26.6(4) . . ?
O1 Na1 C10 115.8(4) 7_575 . ?
O2 Na1 C10 92.1(4) . . ?
O2 Na1 C10 54.5(4) 7_575 . ?
O4 Na1 C10 78.9(3) 7_575 . ?
O4 Na1 C10 112.2(3) . . ?
Br2 Na1 C10 103.2(4) . . ?
C3 O1 C1 35.5(6) 7_575 . ?
C3 O1 O2 69.9(7) 7_575 7_575 ?
C1 O1 O2 34.4(4) . 7_575 ?
C3 O1 C10 88.9(10) 7_575 . ?
C1 O1 C10 113.3(8) . . ?
O2 O1 C10 131.0(8) 7_575 . ?
C3 O1 C4 68.5(9) 7_575 7_575 ?
C1 O1 C4 88.6(8) . 7_575 ?
O2 O1 C4 108.3(7) 7_575 7_575 ?
C10 O1 C4 25.0(7) . 7_575 ?
C3 O1 O3 119.7(8) 7_575 7_575 ?
C1 O1 O3 128.2(7) . 7_575 ?
O2 O1 O3 121.1(5) 7_575 7_575 ?
C10 O1 O3 36.1(8) . 7_575 ?
C4 O1 O3 51.5(6) 7_575 7_575 ?
C3 O1 Na1 140.7(8) 7_575 . ?
C1 O1 Na1 106.9(6) . . ?
O2 O1 Na1 73.6(4) 7_575 . ?
C10 O1 Na1 104.4(9) . . ?
C4 O1 Na1 110.9(8) 7_575 . ?
O3 O1 Na1 68.6(3) 7_575 . ?
C1 O2 C2 93.2(11) 7_575 . ?
C1 O2 O1 71.7(9) 7_575 7_575 ?
C2 O2 O1 124.3(6) . 7_575 ?
C1 O2 C3 30.0(10) 7_575 . ?
C2 O2 C3 109.8(7) . . ?
O1 O2 C3 41.7(5) 7_575 . ?
C1 O2 O2 146.4(10) 7_575 7_575 ?
C2 O2 O2 53.8(4) . 7_575 ?
O1 O2 O2 129.2(4) 7_575 7_575 ?
C3 O2 O2 156.6(5) . 7_575 ?
C1 O2 Na1 141.1(11) 7_575 . ?
C2 O2 Na1 119.3(5) . . ?
O1 O2 Na1 72.2(4) 7_575 . ?
C3 O2 Na1 112.5(6) . . ?
O2 O2 Na1 70.95(15) 7_575 . ?
C10 O3 C9 78.8(17) 7_575 7_575 ?
C10 O3 C4 23.9(13) 7_575 . ?
C9 O3 C4 101.8(15) 7_575 . ?
C10 O3 C5 91.9(16) 7_575 . ?
C9 O3 C5 13(2) 7_575 . ?
C4 O3 C5 114.6(14) . . ?
C10 O3 O5 136.1(11) 7_575 7_575 ?
C9 O3 O5 61.0(14) 7_575 7_575 ?
C4 O3 O5 159.5(8) . 7_575 ?
C5 O3 O5 49.3(13) . 7_575 ?
C10 O3 O1 54.6(10) 7_575 7_575 ?
C9 O3 O1 98.6(15) 7_575 7_575 ?
C4 O3 O1 56.6(7) . 7_575 ?
C5 O3 O1 107.8(12) . 7_575 ?
O5 O3 O1 112.1(5) 7_575 7_575 ?
C10 O3 Na1 122.8(11) 7_575 . ?
C9 O3 Na1 119.3(15) 7_575 . ?
C4 O3 Na1 115.0(8) . . ?
C5 O3 Na1 113.2(14) . . ?
O5 O3 Na1 69.8(3) 7_575 . ?
O1 O3 Na1 68.7(3) 7_575 . ?
C10 O3 H10B 49.4(6) 7_575 7_575 ?
C9 O3 H10B 112.9(17) 7_575 7_575 ?
C4 O3 H10B 30.7(15) . 7_575 ?
C5 O3 H10B 122.2(16) . 7_575 ?
O5 O3 H10B 162.8(10) 7_575 7_575 ?
O1 O3 H10B 84.4(10) 7_575 7_575 ?
Na1 O3 H10B 123.5(9) . 7_575 ?
C8 O4 C7 87.5(9) 7_575 . ?
C8 O4 C6 30.1(8) 7_575 . ?
C7 O4 C6 108.3(7) . . ?
C8 O4 O5 68.5(7) 7_575 7_575 ?
C7 O4 O5 125.6(6) . 7_575 ?
C6 O4 O5 38.6(5) . 7_575 ?
C8 O4 O4 142.4(8) 7_575 7_575 ?
C7 O4 O4 56.8(3) . 7_575 ?
C6 O4 O4 162.9(5) . 7_575 ?
O5 O4 O4 140.2(4) 7_575 7_575 ?
C8 O4 Na1 135.1(8) 7_575 . ?
C7 O4 Na1 105.7(4) . . ?
C6 O4 Na1 107.1(6) . . ?
O5 O4 Na1 69.1(4) 7_575 . ?
O4 O4 Na1 72.43(13) 7_575 . ?
C6 O5 C5 82.5(15) 7_575 7_575 ?
C6 O5 C9 96.5(14) 7_575 . ?
C5 O5 C9 14(2) 7_575 . ?
C6 O5 C8 28.1(9) 7_575 . ?
C5 O5 C8 103.0(14) 7_575 . ?
C9 O5 C8 115.4(13) . . ?
C6 O5 O4 69.3(8) 7_575 7_575 ?
C5 O5 O4 124.7(14) 7_575 7_575 ?
C9 O5 O4 129.0(13) . 7_575 ?
C8 O5 O4 41.4(5) . 7_575 ?
C6 O5 O3 143.3(10) 7_575 7_575 ?
C5 O5 O3 63.6(12) 7_575 7_575 ?
C9 O5 O3 50.8(11) . 7_575 ?
C8 O5 O3 166.0(7) . 7_575 ?
O4 O5 O3 141.8(6) 7_575 7_575 ?
C6 O5 Na1 143.4(9) 7_575 . ?
C5 O5 Na1 128.2(13) 7_575 . ?
C9 O5 Na1 114.3(12) . . ?
C8 O5 Na1 115.8(6) . . ?
O4 O5 Na1 75.8(4) 7_575 . ?
O3 O5 Na1 73.2(3) 7_575 . ?
C3 C1 O2 119.6(19) 7_575 7_575 ?
C3 C1 O1 45.7(11) 7_575 . ?
O2 C1 O1 73.9(10) 7_575 . ?
C3 C1 C2 134.0(17) 7_575 . ?
O2 C1 C2 55.8(9) 7_575 . ?
O1 C1 C2 107.5(8) . . ?
C3 C1 Na1 92.2(13) 7_575 . ?
O2 C1 Na1 29.2(8) 7_575 . ?
O1 C1 Na1 47.6(5) . . ?
C2 C1 Na1 81.5(5) . . ?
C3 C1 H1A 63.8 7_575 . ?
O2 C1 H1A 159.4 7_575 . ?
O1 C1 H1A 106.3 . . ?
C2 C1 H1A 106.2 . . ?
Na1 C1 H1A 153.2 . . ?
C3 C1 H1B 111.8 7_575 . ?
O2 C1 H1B 89.7 7_575 . ?
O1 C1 H1B 114.2 . . ?
C2 C1 H1B 113.8 . . ?
Na1 C1 H1B 91.0 . . ?
H1A C1 H1B 108.2 . . ?
O2 C2 O2 72.4(7) 7_575 . ?
O2 C2 C1 31.0(4) 7_575 . ?
O2 C2 C1 103.2(8) . . ?
O2 C2 C1 103.2(8) 7_575 7_575 ?
O2 C2 C1 31.0(4) . 7_575 ?
C1 C2 C1 133.6(10) . 7_575 ?
O2 C2 H2A 123.0 7_575 . ?
O2 C2 H2A 110.7 . . ?
C1 C2 H2A 114.5 . . ?
C1 C2 H2A 96.7 7_575 . ?
O2 C2 H2B 124.0 7_575 . ?
O2 C2 H2B 110.2 . . ?
C1 C2 H2B 109.7 . . ?
C1 C2 H2B 90.1 7_575 . ?
H2A C2 H2B 108.5 . . ?
O2 C2 H2A 110.7(4) 7_575 7_575 ?
O2 C2 H2A 123.0(4) . 7_575 ?
C1 C2 H2A 96.7(5) . 7_575 ?
C1 C2 H2A 114.5(5) 7_575 7_575 ?
H2A C2 H2A 18.7 . 7_575 ?
H2B C2 H2A 112.2 . 7_575 ?
O2 C2 H2B 110.2(4) 7_575 7_575 ?
O2 C2 H2B 124.0(4) . 7_575 ?
C1 C2 H2B 90.1(5) . 7_575 ?
C1 C2 H2B 109.7(5) 7_575 7_575 ?
H2A C2 H2B 112.2 . 7_575 ?
H2B C2 H2B 21.0 . 7_575 ?
H2A C2 H2B 108.5 7_575 7_575 ?
C1 C3 O1 98.8(15) 7_575 7_575 ?
C1 C3 O2 30.4(10) 7_575 . ?
O1 C3 O2 68.4(7) 7_575 . ?
C1 C3 C4 121.5(17) 7_575 . ?
O1 C3 C4 72.4(9) 7_575 . ?
O2 C3 C4 109.5(11) . . ?
C1 C3 C10 131.5(17) 7_575 7_575 ?
O1 C3 C10 55.2(8) 7_575 7_575 ?
O2 C3 C10 109.2(10) . 7_575 ?
C4 C3 C10 21.6(6) . 7_575 ?
C1 C3 H3A 80.1 7_575 . ?
O1 C3 H3A 178.0 7_575 . ?
O2 C3 H3A 110.6 . . ?
C4 C3 H3A 109.6 . . ?
C10 C3 H3A 126.7 7_575 . ?
C1 C3 H3B 122.0 7_575 . ?
O1 C3 H3B 70.8 7_575 . ?
O2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.3 . . ?
C10 C3 H3B 89.9 7_575 . ?
H3A C3 H3B 108.4 . . ?
C1 C3 H1A 65.1(11) 7_575 7_575 ?
O1 C3 H1A 152.5(15) 7_575 7_575 ?
O2 C3 H1A 93.4(8) . 7_575 ?
C4 C3 H1A 134.7(15) . 7_575 ?
C10 C3 H1A 152.0(13) 7_575 7_575 ?
H3A C3 H1A 25.6 . 7_575 ?
H3B C3 H1A 98.1 . 7_575 ?
C10 C4 O3 40(3) 7_575 . ?
C10 C4 C3 100(3) 7_575 . ?
O3 C4 C3 110.9(11) . . ?
C10 C4 O1 68(3) 7_575 7_575 ?
O3 C4 O1 72.0(8) . 7_575 ?
C3 C4 O1 39.1(6) . 7_575 ?
C10 C4 H4A 79.8 7_575 . ?
O3 C4 H4A 110.4 . . ?
C3 C4 H4A 111.1 . . ?
O1 C4 H4A 123.4 7_575 . ?
C10 C4 H4B 143.5 7_575 . ?
O3 C4 H4B 107.0 . . ?
C3 C4 H4B 109.1 . . ?
O1 C4 H4B 125.7 7_575 . ?
H4A C4 H4B 108.2 . . ?
C10 C4 H10B 88(3) 7_575 7_575 ?
O3 C4 H10B 58.7(14) . 7_575 ?
C3 C4 H10B 150(3) . 7_575 ?
O1 C4 H10B 124(3) 7_575 7_575 ?
H4A C4 H10B 98.9 . 7_575 ?
H4B C4 H10B 55.9 . 7_575 ?
C9 C5 O5 111(10) 7_575 7_575 ?
C9 C5 C6 151(10) 7_575 . ?
O5 C5 C6 40.0(11) 7_575 . ?
C9 C5 O3 50(9) 7_575 . ?
O5 C5 O3 67.1(15) 7_575 . ?
C6 C5 O3 106(2) . . ?
C9 C5 C10 16(8) 7_575 7_575 ?
O5 C5 C10 99.1(19) 7_575 7_575 ?
C6 C5 C10 139(2) . 7_575 ?
O3 C5 C10 34.4(9) . 7_575 ?
C9 C5 H5A 93.3 7_575 . ?
O5 C5 H5A 135.2 7_575 . ?
C6 C5 H5A 112.9 . . ?
O3 C5 H5A 109.6 . . ?
C10 C5 H5A 95.9 7_575 . ?
C9 C5 H5B 69.8 7_575 . ?
O5 C5 H5B 114.8 7_575 . ?
C6 C5 H5B 111.2 . . ?
O3 C5 H5B 108.5 . . ?
C10 C5 H5B 84.2 7_575 . ?
H5A C5 H5B 108.5 . . ?
C9 C5 H9A 87(10) 7_575 7_575 ?
O5 C5 H9A 131(5) 7_575 7_575 ?
C6 C5 H9A 117(4) . 7_575 ?
O3 C5 H9A 99(4) . 7_575 ?
C10 C5 H9A 87(3) 7_575 7_575 ?
H5A C5 H9A 10.8 . 7_575 ?
H5B C5 H9A 114.1 . 7_575 ?
C9 C5 H9B 72(9) 7_575 7_575 ?
O5 C5 H9B 120(5) 7_575 7_575 ?
C6 C5 H9B 112(4) . 7_575 ?
O3 C5 H9B 114(4) . 7_575 ?
C10 C5 H9B 87(3) 7_575 7_575 ?
H5A C5 H9B 102.8 . 7_575 ?
H5B C5 H9B 6.3 . 7_575 ?
H9A C5 H9B 108.9 7_575 7_575 ?
C8 C6 O5 115(2) 7_575 7_575 ?
C8 C6 O4 43.2(15) 7_575 . ?
O5 C6 O4 72.1(9) 7_575 . ?
C8 C6 C5 142(2) 7_575 . ?
O5 C6 C5 57.5(14) 7_575 . ?
O4 C6 C5 111.5(16) . . ?
C8 C6 C9 140(2) 7_575 7_575 ?
O5 C6 C9 51.9(12) 7_575 7_575 ?
O4 C6 C9 106.5(13) . 7_575 ?
C5 C6 C9 6(2) . 7_575 ?
C8 C6 H6A 68.6 7_575 . ?
O5 C6 H6A 159.4 7_575 . ?
O4 C6 H6A 106.7 . . ?
C5 C6 H6A 106.3 . . ?
C9 C6 H6A 111.3 7_575 . ?
C8 C6 H6B 106.0 7_575 . ?
O5 C6 H6B 90.4 7_575 . ?
O4 C6 H6B 112.3 . . ?
C5 C6 H6B 111.2 . . ?
C9 C6 H6B 111.5 7_575 . ?
H6A C6 H6B 108.4 . . ?
O4 C7 O4 66.3(6) . 7_575 ?
O4 C7 C8 103.5(7) . . ?
O4 C7 C8 37.9(5) 7_575 . ?
O4 C7 C8 37.9(5) . 7_575 ?
O4 C7 C8 103.5(7) 7_575 7_575 ?
C8 C7 C8 138.1(11) . 7_575 ?
O4 C7 Na1 49.5(3) . . ?
O4 C7 Na1 49.5(3) 7_575 . ?
C8 C7 Na1 80.0(5) . . ?
C8 C7 Na1 80.0(5) 7_575 . ?
O4 C7 H7A 112.1 . . ?
O4 C7 H7A 121.8 7_575 . ?
C8 C7 H7A 114.7 . . ?
C8 C7 H7A 99.3 7_575 . ?
Na1 C7 H7A 83.9 . . ?
O4 C7 H7B 109.5 . . ?
O4 C7 H7B 127.0 7_575 . ?
C8 C7 H7B 108.0 . . ?
C8 C7 H7B 81.4 7_575 . ?
Na1 C7 H7B 159.0 . . ?
H7A C7 H7B 108.9 . . ?
O4 C7 H7A 121.8(4) . 7_575 ?
O4 C7 H7A 112.1(4) 7_575 7_575 ?
C8 C7 H7A 99.3(5) . 7_575 ?
C8 C7 H7A 114.7(5) 7_575 7_575 ?
Na1 C7 H7A 83.88(14) . 7_575 ?
H7A C7 H7A 15.8 . 7_575 ?
H7B C7 H7A 113.0 . 7_575 ?
O4 C7 H7B 127.0(4) . 7_575 ?
O4 C7 H7B 109.5(3) 7_575 7_575 ?
C8 C7 H7B 81.4(5) . 7_575 ?
C8 C7 H7B 108.0(5) 7_575 7_575 ?
Na1 C7 H7B 158.97(10) . 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 107(2) 7_575 7_575 ?
C6 C8 O5 36.9(15) 7_575 . ?
O4 C8 O5 70.1(8) 7_575 . ?
C6 C8 C7 136(2) 7_575 . ?
O4 C8 C7 54.6(7) 7_575 . ?
O5 C8 C7 107.2(8) . . ?
C6 C8 H8A 75.8 7_575 . ?
O4 C8 H8A 157.9 7_575 . ?
O5 C8 H8A 107.9 . . ?
C7 C8 H8A 107.9 . . ?
C6 C8 H8B 107.4 7_575 . ?
O4 C8 H8B 92.4 7_575 . ?
O5 C8 H8B 113.1 . . ?
C7 C8 H8B 112.5 . . ?
H8A C8 H8B 108.0 . . ?
C6 C8 H6A 66.3(14) 7_575 7_575 ?
O4 C8 H6A 151(2) 7_575 7_575 ?
O5 C8 H6A 100.9(9) . 7_575 ?
C7 C8 H6A 149.3(14) . 7_575 ?
H8A C8 H6A 50.2 . 7_575 ?
H8B C8 H6A 65.6 . 7_575 ?
C5 C9 O3 117(10) 7_575 7_575 ?
C5 C9 O5 54(10) 7_575 . ?
O3 C9 O5 68.1(17) 7_575 . ?
C5 C9 C10 160(10) 7_575 . ?
O3 C9 C10 43.6(12) 7_575 . ?
O5 C9 C10 110(2) . . ?
C5 C9 C6 24(10) 7_575 7_575 ?
O3 C9 C6 98(2) 7_575 7_575 ?
O5 C9 C6 31.6(7) . 7_575 ?
C10 C9 C6 141(2) . 7_575 ?
C5 C9 H9A 70.3 7_575 . ?
O3 C9 H9A 111.1 7_575 . ?
O5 C9 H9A 109.1 . . ?
C10 C9 H9A 108.8 . . ?
C6 C9 H9A 90.0 7_575 . ?
C5 C9 H9B 85.8 7_575 . ?
O3 C9 H9B 139.4 7_575 . ?
O5 C9 H9B 108.0 . . ?
C10 C9 H9B 113.0 . . ?
C6 C9 H9B 91.5 7_575 . ?
H9A C9 H9B 108.2 . . ?
C5 C9 H5B 87(9) 7_575 7_575 ?
O3 C9 H5B 134(5) 7_575 7_575 ?
O5 C9 H5B 104(4) . 7_575 ?
C10 C9 H5B 111(4) . 7_575 ?
C6 C9 H5B 91(4) 7_575 7_575 ?
H9A C9 H5B 114.3 . 7_575 ?
H9B C9 H5B 6.3 . 7_575 ?
C4 C10 O3 116(4) 7_575 7_575 ?
C4 C10 O1 87(3) 7_575 . ?
O3 C10 O1 89.3(12) 7_575 . ?
C4 C10 C9 165(4) 7_575 . ?
O3 C10 C9 57.6(15) 7_575 . ?
O1 C10 C9 105.7(16) . . ?
C4 C10 C3 58(3) 7_575 7_575 ?
O3 C10 C3 119.8(14) 7_575 7_575 ?
O1 C10 C3 35.9(6) . 7_575 ?
C9 C10 C3 136.6(17) . 7_575 ?
C4 C10 C5 162(4) 7_575 7_575 ?
O3 C10 C5 53.7(12) 7_575 7_575 ?
O1 C10 C5 106.1(14) . 7_575 ?
C9 C10 C5 4(2) . 7_575 ?
C3 C10 C5 138.4(15) 7_575 7_575 ?
C4 C10 Na1 102(3) 7_575 . ?
O3 C10 Na1 40.9(8) 7_575 . ?
O1 C10 Na1 49.0(6) . . ?
C9 C10 Na1 81.5(15) . . ?
C3 C10 Na1 79.6(7) 7_575 . ?
C5 C10 Na1 79.1(12) 7_575 . ?
C4 C10 H10A 79.5 7_575 . ?
O3 C10 H10A 159.3 7_575 . ?
O1 C10 H10A 105.9 . . ?
C9 C10 H10A 103.8 . . ?
C3 C10 H10A 79.5 7_575 . ?
C5 C10 H10A 107.4 7_575 . ?
Na1 C10 H10A 154.2 . . ?
C4 C10 H10B 49.7 7_575 . ?
O3 C10 H10B 76.1 7_575 . ?
O1 C10 H10B 115.8 . . ?
C9 C10 H10B 116.1 . . ?
C3 C10 H10B 103.0 7_575 . ?
C5 C10 H10B 112.7 7_575 . ?
Na1 C10 H10B 91.0 . . ?
H10A C10 H10B 108.4 . . ?

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
C3 H3A Br1 0.96 2.92 3.686(11) 137.4 8_665 yes
C6 H6B Br1 0.96 3.01 3.922(12) 159.2 4_566 yes
C10 H10A Br1 0.96 3.05 3.92(2) 150.6 5_666 yes
C10 H10B O3 0.96 2.66 3.47(2) 142.5 3_646 yes

_refine_diff_density_max         1.527
_refine_diff_density_min         -1.635
_refine_diff_density_rms         0.164



