#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:53:01 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257448 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/96/7239639.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7239639
loop_
_publ_author_name
'Kianimehr, Ashkan'
'Akhbari, Kamran'
'White, Jonathan'
'Phuruangrat, Anukorn'
_publ_section_title
;
 The mechanochemical conversion of potassium coordination polymer
 nanostructures to interpenetrated sodium coordination polymers with
 halogen bond, metal--carbon and metal--metal interactions
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              888
_journal_page_last               894
_journal_paper_doi               10.1039/C9CE01861A
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C8 H8 Br4 Na2 O8'
_chemical_formula_weight         597.76
_space_group_crystal_system      tetragonal
_space_group_IT_number           110
_space_group_name_Hall           'I 4bw -2c'
_space_group_name_H-M_alt        'I 41 c d'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-07-09 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   12.3021(4)
_cell_length_b                   12.3021(4)
_cell_length_c                   42.415(2)
_cell_measurement_reflns_used    2780
_cell_measurement_temperature    130.00(10)
_cell_measurement_theta_max      34.5800
_cell_measurement_theta_min      3.7040
_cell_volume                     6419.2(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            7271
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_min         3.449
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.117
_exptl_absorpt_correction_T_max  0.361
_exptl_absorpt_correction_T_min  0.070
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.474
_exptl_crystal_description       block
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.154
_refine_diff_density_max         0.674
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.181
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.12(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2682
_refine_ls_number_restraints     209
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0485P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0903
_reflns_Friedel_coverage         0.972
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2315
_reflns_number_total             2682
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01861a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 7239638--7239639.cif.

 Adding full bibliography for 7239638--7239639.cif.
;
_cod_original_cell_volume        6419.1(5)
_cod_database_code               7239639
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_usercomment     'KME (Kamran)'
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.688
_oxdiff_exptl_absorpt_empirical_full_max 1.997
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x, -y, z+1/2'
'-x+1/2, y+1/2, z'
'-y, -x+1/2, z+3/4'
'y+1/2, x, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'x+1/2, -y+1/2, z+1'
'-x+1, y+1, z+1/2'
'-y+1/2, -x+1, z+5/4'
'y+1, x+1/2, z+3/4'
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
C1 C 0.000000 0.500000 0.5132(6) 0.015(2) Uani 1 2 d S TU P
C2 C 0.0957(10) 0.5068(6) 0.4957(3) 0.0147(19) Uani 1 1 d . U .
C3 C 0.0986(10) 0.5065(6) 0.4626(4) 0.0134(18) Uani 1 1 d . U .
C4 C 0.000000 0.500000 0.4468(5) 0.012(2) Uani 1 2 d S TU P
C5 C 0.000000 0.500000 0.5487(6) 0.0128(19) Uani 1 2 d S TU P
C6 C 0.000000 0.500000 0.4102(6) 0.0146(17) Uani 1 2 d S TU P
C7 C 0.500000 0.500000 0.5182(5) 0.013(2) Uani 1 2 d S TU P
C8 C 0.4976(5) 0.5952(10) 0.5000(4) 0.0138(19) Uani 1 1 d . U .
C9 C 0.4967(5) 0.5988(10) 0.4673(3) 0.0123(17) Uani 1 1 d . U .
C10 C 0.500000 0.500000 0.4514(5) 0.011(2) Uani 1 2 d S TU P
C11 C 0.500000 0.500000 0.5540(6) 0.0158(17) Uani 1 2 d S TU P
C12 C 0.500000 0.500000 0.4145(7) 0.0124(18) Uani 1 2 d S TU P
O1 O -0.0401(4) 0.5822(5) 0.56193(15) 0.0194(12) Uani 1 1 d . U .
O2 O 0.0022(4) 0.4083(7) 0.3971(3) 0.0171(17) Uani 1 1 d . U .
O3 O 0.0011(4) 0.1936(3) 0.3559(4) 0.0215(9) Uani 1 1 d . U .
H3A H 0.003174 0.151239 0.336567 0.026 Uiso 1 1 calc R U .
H3B H -0.000067 0.148047 0.374520 0.026 Uiso 1 1 calc R U .
O4 O 0.2327(7) 0.2397(5) 0.3198(2) 0.0252(16) Uani 1 1 d . U .
H4A H 0.265951 0.285318 0.303876 0.030 Uiso 1 1 calc R U .
H4B H 0.188313 0.184570 0.309709 0.030 Uiso 1 1 calc R U .
O5 O 0.5912(7) 0.4983(5) 0.5674(3) 0.0193(17) Uani 1 1 d . U .
O6 O 0.4178(5) 0.4609(4) 0.40118(14) 0.0182(12) Uani 1 1 d . U .
O7 O 0.7684(5) 0.2689(7) 0.6436(2) 0.0223(13) Uani 1 1 d . U .
H7A H 0.724441 0.236681 0.660147 0.027 Uiso 1 1 calc R U .
H7B H 0.824593 0.313739 0.653005 0.027 Uiso 1 1 calc R U .
O8 O 0.5024(3) 0.2488(4) 0.6077(4) 0.0174(12) Uani 1 1 d . U .
H8A H 0.503872 0.204592 0.626663 0.021 Uiso 1 1 calc R U .
H8B H 0.501226 0.201635 0.589417 0.021 Uiso 1 1 calc R U .
Br1 Br 0.22861(10) 0.51858(11) 0.51900(4) 0.0193(4) Uani 1 1 d . U .
Br2 Br 0.22881(11) 0.51030(15) 0.44040(3) 0.0190(4) Uani 1 1 d . U .
Br3 Br 0.48616(12) 0.72881(10) 0.44442(3) 0.0188(4) Uani 1 1 d . U .
Br4 Br 0.49412(18) 0.72932(11) 0.52312(3) 0.0184(4) Uani 1 1 d . U .
Na1 Na 0.65669(19) 0.3726(2) 0.60599(18) 0.0198(6) Uani 1 1 d . U .
Na2 Na 0.1278(2) 0.3466(2) 0.35784(18) 0.0196(6) Uani 1 1 d . U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 C2 115(2) 10_454 .
C2 C1 C5 122.3(10) 10_454 .
C2 C1 C5 122.3(10) . .
C1 C2 C3 123.7(15) . .
C1 C2 Br1 116.6(12) . .
C3 C2 Br1 119.7(11) . .
C4 C3 C2 117.4(15) . .
C4 C3 Br2 120.6(12) . .
C2 C3 Br2 121.9(12) . .
C3 C4 C3 122(2) 10_454 .
C3 C4 C6 118.8(10) 10_454 .
C3 C4 C6 118.8(10) . .
O1 C5 O1 127(2) . 10_454
O1 C5 C1 116.5(11) . .
O1 C5 C1 116.5(11) 10_454 .
O2 C6 O2 127(2) 10_454 .
O2 C6 C4 116.3(12) 10_454 .
O2 C6 C4 116.3(12) . .
C8 C7 C8 113(2) 10_554 .
C8 C7 C11 123.4(10) 10_554 .
C8 C7 C11 123.4(10) . .
C9 C8 C7 125.2(15) . .
C9 C8 Br4 118.8(12) . .
C7 C8 Br4 116.0(12) . .
C8 C9 C10 117.2(15) . .
C8 C9 Br3 123.1(12) . .
C10 C9 Br3 119.8(12) . .
C9 C10 C9 122(2) . 10_554
C9 C10 C12 119.0(10) . .
C9 C10 C12 119.0(10) 10_554 .
O5 C11 O5 127(2) 10_554 .
O5 C11 C7 116.7(12) 10_554 .
O5 C11 C7 116.7(12) . .
O6 C12 O6 126(2) 10_554 .
O6 C12 C10 116.8(12) 10_554 .
O6 C12 C10 116.8(12) . .
C6 O2 Na2 127.2(8) . .
C6 O2 Na1 125.7(8) . 4_464
Na2 O2 Na1 79.9(4) . 4_464
Na1 O3 Na2 80.24(14) 4_464 .
Na1 O3 H3A 115.2 4_464 .
Na2 O3 H3A 115.2 . .
Na1 O3 H3B 115.2 4_464 .
Na2 O3 H3B 115.2 . .
H3A O3 H3B 112.3 . .
Na2 O4 Na1 100.2(4) . 16_444
Na2 O4 H4A 111.7 . .
Na1 O4 H4A 111.7 16_444 .
Na2 O4 H4B 111.7 . .
Na1 O4 H4B 111.7 16_444 .
H4A O4 H4B 109.5 . .
C11 O5 Na1 128.3(8) . .
C11 O5 Na2 125.4(8) . 3_655
Na1 O5 Na2 80.6(4) . 3_655
Na1 O7 Na2 100.5(4) . 8
Na1 O7 H7A 111.7 . .
Na2 O7 H7A 111.7 8 .
Na1 O7 H7B 111.7 . .
Na2 O7 H7B 111.7 8 .
H7A O7 H7B 109.5 . .
Na1 O8 Na2 102.87(18) . 12_454
Na1 O8 H8A 111.2 . .
Na2 O8 H8A 111.2 12_454 .
Na1 O8 H8B 111.2 . .
Na2 O8 H8B 111.2 12_454 .
H8A O8 H8B 109.1 . .
O5 Na1 O3 80.4(4) . 3_655
O5 Na1 O8 99.4(4) . .
O3 Na1 O8 177.5(5) 3_655 .
O5 Na1 O7 165.2(3) . .
O3 Na1 O7 85.2(4) 3_655 .
O8 Na1 O7 95.2(4) . .
O5 Na1 O2 87.58(17) . 3_655
O3 Na1 O2 80.1(4) 3_655 3_655
O8 Na1 O2 97.4(4) . 3_655
O7 Na1 O2 93.3(4) . 3_655
O5 Na1 O4 99.3(4) . 8
O3 Na1 O4 97.8(3) 3_655 8
O8 Na1 O4 84.7(3) . 8
O7 Na1 O4 79.32(19) . 8
O2 Na1 O4 172.5(4) 3_655 8
O5 Na1 Na2 50.7(2) . 3_655
O3 Na1 Na2 50.13(13) 3_655 3_655
O8 Na1 Na2 127.90(16) . 3_655
O7 Na1 Na2 120.6(3) . 3_655
O2 Na1 Na2 48.7(2) 3_655 3_655
O4 Na1 Na2 134.7(3) 8 3_655
O5 Na1 Na2 137.0(3) . 8
O3 Na1 Na2 92.84(14) 3_655 8
O8 Na1 Na2 89.03(13) . 8
O7 Na1 Na2 40.1(2) . 8
O2 Na1 Na2 133.4(3) 3_655 8
O4 Na1 Na2 39.2(2) 8 8
Na2 Na1 Na2 142.85(8) 3_655 8
O5 Na1 Na2 71.2(2) . 12_454
O3 Na1 Na2 139.42(17) 3_655 12_454
O8 Na1 Na2 38.66(11) . 12_454
O7 Na1 Na2 122.9(2) . 12_454
O2 Na1 Na2 70.5(2) 3_655 12_454
O4 Na1 Na2 114.6(2) 8 12_454
Na2 Na1 Na2 89.30(10) 3_655 12_454
Na2 Na1 Na2 127.68(8) 8 12_454
O2 Na2 O8 98.9(4) . 11_544
O2 Na2 O3 81.8(4) . .
O8 Na2 O3 177.6(6) 11_544 .
O2 Na2 O4 165.4(3) . .
O8 Na2 O4 95.3(4) 11_544 .
O3 Na2 O4 84.2(3) . .
O2 Na2 O5 88.20(18) . 4_464
O8 Na2 O5 99.0(4) 11_544 4_464
O3 Na2 O5 78.6(4) . 4_464
O4 Na2 O5 92.8(4) . 4_464
O2 Na2 O7 98.5(4) . 16_444
O8 Na2 O7 82.6(4) 11_544 16_444
O3 Na2 O7 99.6(3) . 16_444
O4 Na2 O7 80.0(2) . 16_444
O5 Na2 O7 172.8(4) 4_464 16_444
O2 Na2 Na1 51.4(2) . 4_464
O8 Na2 Na1 129.12(15) 11_544 4_464
O3 Na2 Na1 49.63(13) . 4_464
O4 Na2 Na1 120.2(3) . 4_464
O5 Na2 Na1 48.7(2) 4_464 4_464
O7 Na2 Na1 134.8(3) 16_444 4_464
O2 Na2 Na1 135.9(3) . 16_444
O8 Na2 Na1 89.41(13) 11_544 16_444
O3 Na2 Na1 91.75(14) . 16_444
O4 Na2 Na1 40.6(3) . 16_444
O5 Na2 Na1 133.4(3) 4_464 16_444
O7 Na2 Na1 39.4(2) 16_444 16_444
Na1 Na2 Na1 141.36(8) 4_464 16_444
O2 Na2 Na1 72.4(2) . 11_544
O8 Na2 Na1 38.48(11) 11_544 11_544
O3 Na2 Na1 140.21(18) . 11_544
O4 Na2 Na1 121.6(2) . 11_544
O5 Na2 Na1 71.0(2) 4_464 11_544
O7 Na2 Na1 113.5(2) 16_444 11_544
Na1 Na2 Na1 90.64(10) 4_464 11_544
Na1 Na2 Na1 127.83(8) 16_444 11_544
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.397(18) 10_454
C1 C2 1.397(18) .
C1 C5 1.50(3) .
C2 C3 1.401(16) .
C2 Br1 1.917(13) .
C3 C4 1.388(17) .
C3 Br2 1.859(13) .
C4 C6 1.55(3) .
C5 O1 1.257(14) .
C5 O1 1.257(14) 10_454
C6 O2 1.259(15) 10_454
C6 O2 1.259(15) .
C7 C8 1.403(19) 10_554
C7 C8 1.403(19) .
C7 C11 1.52(3) .
C8 C9 1.389(16) .
C8 Br4 1.919(13) .
C9 C10 1.390(17) .
C9 Br3 1.876(13) .
C10 C12 1.57(3) .
C11 O5 1.256(15) 10_554
C11 O5 1.256(15) .
C12 O6 1.254(14) 10_554
C12 O6 1.254(14) .
O2 Na2 2.394(10) .
O2 Na1 2.493(10) 4_464
O3 Na1 2.428(5) 4_464
O3 Na2 2.445(5) .
O3 H3A 0.9700 .
O3 H3B 0.9700 .
O4 Na2 2.449(9) .
O4 Na1 2.522(10) 16_444
O4 H4A 0.9700 .
O4 H4B 0.9700 .
O5 Na1 2.392(10) .
O5 Na2 2.464(11) 3_655
O7 Na1 2.462(9) .
O7 Na2 2.499(9) 8
O7 H7A 0.9700 .
O7 H7B 0.9700 .
O8 Na1 2.435(5) .
O8 Na2 2.445(5) 12_454
O8 H8A 0.9700 .
O8 H8B 0.9700 .
Na1 Na2 3.140(3) 3_655
Na1 Na2 3.813(3) 8
Na1 Na2 3.815(3) 12_454
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
O3 H3A O1 0.97 1.98 2.834(13) 146.1 4_454
O3 H3A Br1 0.97 3.03 3.717(17) 128.8 11_544
O3 H3B O6 0.97 2.02 2.891(13) 147.8 13_454
O3 H3B Br3 0.97 3.13 3.785(17) 126.1 6_545
O4 H4A Br1 0.97 3.04 3.764(9) 132.4 7_654
O4 H4A Br4 0.97 3.04 3.828(7) 138.8 4_464
O4 H4B O1 0.97 2.21 3.093(9) 151.2 4_454
O4 H4B Br1 0.97 3.12 3.771(9) 125.6 11_544
O4 H4B Br4 0.97 2.88 3.523(7) 125.1 7_654
O7 H7A Br2 0.97 2.96 3.744(7) 138.6 12_454
O7 H7A Br3 0.97 3.10 3.838(9) 133.6 12_454
O7 H7B O6 0.97 2.11 3.011(10) 153.6 8
O7 H7B Br2 0.97 2.97 3.611(7) 124.6 8
O7 H7B Br3 0.97 3.09 3.704(9) 122.3 15_654
O8 H8A O6 0.97 1.91 2.803(13) 152.9 12_454
O8 H8A Br2 0.97 2.83 3.518(18) 129.0 12_454
O8 H8B O1 0.97 1.94 2.861(14) 158.9 6_545
O8 H8B Br4 0.97 2.94 3.599(18) 126.4 10_554
O3 H3A O1 0.97 1.98 2.834(13) 146.1 4_454
O3 H3A Br1 0.97 3.03 3.717(17) 128.8 11_544
O3 H3B O6 0.97 2.02 2.891(13) 147.8 13_454
O3 H3B Br3 0.97 3.13 3.785(17) 126.1 6_545
O4 H4A Br1 0.97 3.04 3.764(9) 132.4 7_654
O4 H4A Br4 0.97 3.04 3.828(7) 138.8 4_464
O4 H4B O1 0.97 2.21 3.093(9) 151.2 4_454
O4 H4B Br1 0.97 3.12 3.771(9) 125.6 11_544
O4 H4B Br4 0.97 2.88 3.523(7) 125.1 7_654
O7 H7A Br2 0.97 2.96 3.744(7) 138.6 12_454
O7 H7A Br3 0.97 3.10 3.838(9) 133.6 12_454
O7 H7B O6 0.97 2.11 3.011(10) 153.6 8
O7 H7B Br2 0.97 2.97 3.611(7) 124.6 8
O7 H7B Br3 0.97 3.09 3.704(9) 122.3 15_654
O8 H8A O6 0.97 1.91 2.803(13) 152.9 12_454
O8 H8A Br2 0.97 2.83 3.518(18) 129.0 12_454
O8 H8B O1 0.97 1.94 2.861(14) 158.9 6_545
O8 H8B Br4 0.97 2.94 3.599(18) 126.4 10_554
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C2 C1 C2 C3 -0.3(5) 10_454 .
C5 C1 C2 C3 179.7(5) . .
C2 C1 C2 Br1 179.0(6) 10_454 .
C5 C1 C2 Br1 -1.0(6) . .
C1 C2 C3 C4 0.5(10) . .
Br1 C2 C3 C4 -178.7(4) . .
C1 C2 C3 Br2 -177.6(4) . .
Br1 C2 C3 Br2 3.2(9) . .
C2 C3 C4 C3 -0.2(5) . 10_454
Br2 C3 C4 C3 177.9(6) . 10_454
C2 C3 C4 C6 179.8(5) . .
Br2 C3 C4 C6 -2.1(6) . .
C2 C1 C5 O1 -68.1(5) 10_454 .
C2 C1 C5 O1 111.9(5) . .
C2 C1 C5 O1 111.9(5) 10_454 10_454
C2 C1 C5 O1 -68.1(5) . 10_454
C3 C4 C6 O2 92.4(4) 10_454 10_454
C3 C4 C6 O2 -87.6(4) . 10_454
C3 C4 C6 O2 -87.6(4) 10_454 .
C3 C4 C6 O2 92.4(4) . .
C8 C7 C8 C9 0.5(5) 10_554 .
C11 C7 C8 C9 -179.5(4) . .
C8 C7 C8 Br4 179.9(5) 10_554 .
C11 C7 C8 Br4 -0.1(5) . .
C7 C8 C9 C10 -1.0(9) . .
Br4 C8 C9 C10 179.6(4) . .
C7 C8 C9 Br3 176.7(4) . .
Br4 C8 C9 Br3 -2.7(7) . .
C8 C9 C10 C9 0.5(4) . 10_554
Br3 C9 C10 C9 -177.3(5) . 10_554
C8 C9 C10 C12 -179.5(4) . .
Br3 C9 C10 C12 2.7(5) . .
C8 C7 C11 O5 -92.5(4) 10_554 10_554
C8 C7 C11 O5 87.5(4) . 10_554
C8 C7 C11 O5 87.5(4) 10_554 .
C8 C7 C11 O5 -92.5(4) . .
C9 C10 C12 O6 66.4(4) . 10_554
C9 C10 C12 O6 -113.6(4) 10_554 10_554
C9 C10 C12 O6 -113.6(4) . .
C9 C10 C12 O6 66.4(4) 10_554 .
O2 C6 O2 Na2 53.2(9) 10_454 .
C4 C6 O2 Na2 -126.8(9) . .
O2 C6 O2 Na1 -52.7(8) 10_454 4_464
C4 C6 O2 Na1 127.3(8) . 4_464
O5 C11 O5 Na1 54.6(9) 10_554 .
C7 C11 O5 Na1 -125.4(9) . .
O5 C11 O5 Na2 -53.2(8) 10_554 3_655
C7 C11 O5 Na2 126.8(8) . 3_655
