#------------------------------------------------------------------------------
#$Date: 2023-11-23 10:33:10 +0100 (Thu 23 de Nov de 2023) $
#$Revision: 287753 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/53/7105399.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_7105399
loop_
_publ_author_name
'Majeed, Zeeshan'
'Mondal, Kartik C.'
'Kostakis, George E.'
'Lan, Yanhua'
'Anson, Christopher E.'
'Powell, Annie K.'
_publ_section_title
;
 [LnNa(PhCO2)4] (Ln = Ho, Dy): the first examples of chiral srs 3D
 networks constructed using the monotopic benzoate ligand
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   15
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2551
_journal_page_last               2553
_journal_paper_doi               10.1039/b923998g
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C56 H40 Ho2 O16, 2(Na)'
_chemical_formula_sum            'C56 H40 Ho2 Na2 O16'
_chemical_formula_weight         1344.72
_space_group_IT_number           80
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw'
_symmetry_space_group_name_H-M   'I 41'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1249(3)
_cell_length_b                   16.1249(3)
_cell_length_c                   19.5060(9)
_cell_measurement_reflns_used    7001
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.53
_cell_volume                     5071.8(3)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2003)'
_computing_molecular_graphics    'SHELXTL 6.12 (BrukerAXS Inc., 2003)'
_computing_publication_material  'SHELXTL 6.12 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.12 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.12 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11574
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    3.188
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 2231 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.016(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4906
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0292P)²+1.2702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0532
_reflns_number_gt                4545
_reflns_number_total             4906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b923998g.txt
_cod_data_source_block           z55
_cod_depositor_comments
;

2023-11-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C28 H20 Ho Na O8'
_cod_original_formula_weight         672.36
_cod_original_formula_moiety         'C28 H20 Ho Na O8'
_cod_original_formula_units_Z            8
_cod_database_code               7105399
loop_
_symmetry_equiv_pos_as_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+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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.588536(11) 0.411475(11) 0.686670(18) 0.01857(5) Uani 1 1 d . . .
Na1 Na 0.74999(12) 0.40261(13) 0.56179(10) 0.0283(4) Uani 1 1 d . A .
O1 O 0.49977(19) 0.37192(19) 0.77713(16) 0.0243(7) Uani 1 1 d . . .
O2 O 0.40984(19) 0.47207(19) 0.75065(16) 0.0253(7) Uani 1 1 d . . .
C1 C 0.4331(3) 0.4123(3) 0.7876(3) 0.0236(11) Uani 1 1 d . . .
C2 C 0.3796(3) 0.3879(3) 0.8467(3) 0.0288(11) Uani 1 1 d . . .
C3 C 0.4027(3) 0.3241(3) 0.8903(3) 0.0313(11) Uani 1 1 d . . .
H3A H 0.4521 0.2937 0.8817 0.038 Uiso 1 1 calc R . .
C4 C 0.3532(4) 0.3047(3) 0.9470(3) 0.0461(15) Uani 1 1 d . . .
H4A H 0.3695 0.2616 0.9774 0.055 Uiso 1 1 calc R . .
C5 C 0.2815(4) 0.3475(4) 0.9586(3) 0.0586(19) Uani 1 1 d . . .
H5A H 0.2488 0.3351 0.9978 0.070 Uiso 1 1 calc R . .
C6 C 0.2564(4) 0.4086(4) 0.9140(4) 0.063(2) Uani 1 1 d . . .
H6A H 0.2052 0.4364 0.9216 0.075 Uiso 1 1 calc R . .
C7 C 0.3048(4) 0.4297(4) 0.8583(3) 0.0446(14) Uani 1 1 d . . .
H7A H 0.2875 0.4725 0.8280 0.054 Uiso 1 1 calc R . .
O3 O 0.62786(19) 0.50004(19) 0.59646(16) 0.0245(7) Uani 1 1 d . . .
O4 O 0.52809(19) 0.59022(19) 0.62274(16) 0.0248(7) Uani 1 1 d . . .
C8 C 0.5876(3) 0.5671(3) 0.5858(3) 0.0233(11) Uani 1 1 d . . .
C9 C 0.6126(3) 0.6203(3) 0.5266(3) 0.0281(11) Uani 1 1 d . . .
C10 C 0.6764(3) 0.5973(3) 0.4833(3) 0.0316(11) Uani 1 1 d . . .
H10A H 0.7073 0.5484 0.4924 0.038 Uiso 1 1 calc R . .
C11 C 0.6957(3) 0.6463(4) 0.4260(3) 0.0445(14) Uani 1 1 d . . .
H11A H 0.7382 0.6297 0.3953 0.053 Uiso 1 1 calc R . .
C12 C 0.6524(4) 0.7183(4) 0.4150(3) 0.060(2) Uani 1 1 d . . .
H12A H 0.6649 0.7513 0.3760 0.073 Uiso 1 1 calc R . .
C13 C 0.5910(4) 0.7437(4) 0.4597(4) 0.062(2) Uani 1 1 d . . .
H13A H 0.5630 0.7948 0.4524 0.074 Uiso 1 1 calc R . .
C14 C 0.5704(4) 0.6945(4) 0.5150(3) 0.0455(14) Uani 1 1 d . . .
H14A H 0.5274 0.7113 0.5453 0.055 Uiso 1 1 calc R . .
O5 O 0.73592(17) 0.41417(17) 0.68288(18) 0.0275(6) Uani 1 1 d . A .
O6 O 0.6841(2) 0.3638(2) 0.77878(17) 0.0294(8) Uani 1 1 d . A .
C15 C 0.7457(3) 0.3857(3) 0.7431(2) 0.0265(10) Uani 1 1 d . . .
C16A C 0.8300(9) 0.3707(12) 0.7663(7) 0.031(3) Uani 0.50 1 d PG A 1
C17A C 0.8971(13) 0.4014(15) 0.7294(7) 0.048(2) Uani 0.50 1 d PG A 1
H17A H 0.8881 0.4296 0.6873 0.058 Uiso 0.50 1 calc PR A 1
C18A C 0.9772(11) 0.3908(12) 0.7541(8) 0.065(3) Uani 0.50 1 d PG A 1
H18A H 1.0230 0.4118 0.7289 0.078 Uiso 0.50 1 calc PR A 1
C19A C 0.9903(6) 0.3495(7) 0.8157(7) 0.057(4) Uani 0.50 1 d PG A 1
H19A H 1.0451 0.3422 0.8326 0.069 Uiso 0.50 1 calc PR A 1
C20A C 0.9233(6) 0.3188(7) 0.8526(5) 0.054(3) Uani 0.50 1 d PG A 1
H20A H 0.9322 0.2905 0.8947 0.064 Uiso 0.50 1 calc PR A 1
C21A C 0.8431(5) 0.3294(7) 0.8279(6) 0.048(3) Uani 0.50 1 d PG A 1
H21A H 0.7973 0.3084 0.8531 0.058 Uiso 0.50 1 calc PR A 1
C16B C 0.8329(9) 0.3881(12) 0.7748(7) 0.031(3) Uani 0.50 1 d PG A 2
C17B C 0.9002(13) 0.4035(15) 0.7320(5) 0.048(2) Uani 0.50 1 d PG A 2
H17B H 0.8916 0.4123 0.6844 0.058 Uiso 0.50 1 calc PR A 2
C18B C 0.9800(11) 0.4058(12) 0.7590(7) 0.065(3) Uani 0.50 1 d PG A 2
H18B H 1.0259 0.4163 0.7298 0.078 Uiso 0.50 1 calc PR A 2
C19B C 0.9925(6) 0.3928(7) 0.8287(7) 0.057(4) Uani 0.50 1 d PG A 2
H19B H 1.0470 0.3944 0.8471 0.069 Uiso 0.50 1 calc PR A 2
C20B C 0.9252(6) 0.3774(7) 0.8714(5) 0.054(3) Uani 0.50 1 d PG A 2
H20B H 0.9338 0.3685 0.9190 0.064 Uiso 0.50 1 calc PR A 2
C21B C 0.8455(5) 0.3751(7) 0.8445(6) 0.048(3) Uani 0.50 1 d PG A 2
H21B H 0.7995 0.3646 0.8737 0.058 Uiso 0.50 1 calc PR A 2
O7 O 0.6360(2) 0.31600(19) 0.59495(17) 0.0284(8) Uani 1 1 d . . .
O8 O 0.58599(17) 0.26430(17) 0.69083(18) 0.0270(6) Uani 1 1 d . . .
C22 C 0.6141(3) 0.2537(3) 0.6305(2) 0.0264(10) Uani 1 1 d . A .
C23A C 0.6153(12) 0.1668(11) 0.5995(8) 0.0354(19) Uani 0.50 1 d PG A 1
C24A C 0.6012(15) 0.0994(16) 0.6423(5) 0.046(2) Uani 0.50 1 d PG A 1
H24A H 0.5939 0.1076 0.6901 0.055 Uiso 0.50 1 calc PR A 1
C25A C 0.5980(12) 0.0197(13) 0.6151(8) 0.068(3) Uani 0.50 1 d PG A 1
H25A H 0.5884 -0.0264 0.6443 0.082 Uiso 0.50 1 calc PR A 1
C26A C 0.6088(8) 0.0076(7) 0.5451(9) 0.064(5) Uani 0.50 1 d PG A 1
H26A H 0.6065 -0.0468 0.5265 0.077 Uiso 0.50 1 calc PR A 1
C27A C 0.6228(8) 0.0751(6) 0.5023(5) 0.061(3) Uani 0.50 1 d PG A 1
H27A H 0.6302 0.0668 0.4545 0.073 Uiso 0.50 1 calc PR A 1
C28A C 0.6261(8) 0.1547(6) 0.5295(7) 0.050(3) Uani 0.50 1 d PG A 1
H28A H 0.6357 0.2008 0.5002 0.060 Uiso 0.50 1 calc PR A 1
C23B C 0.6264(12) 0.1697(11) 0.6064(8) 0.0354(19) Uani 0.50 1 d PG A 2
C24B C 0.5940(15) 0.1029(16) 0.6426(8) 0.046(2) Uani 0.50 1 d PG A 2
H24B H 0.5641 0.1121 0.6839 0.055 Uiso 0.50 1 calc PR A 2
C25B C 0.6055(13) 0.0226(13) 0.6185(9) 0.068(3) Uani 0.50 1 d PG A 2
H25B H 0.5833 -0.0231 0.6433 0.082 Uiso 0.50 1 calc PR A 2
C26B C 0.6493(9) 0.0090(7) 0.5582(8) 0.064(5) Uani 0.50 1 d PG A 2
H26B H 0.6571 -0.0458 0.5417 0.077 Uiso 0.50 1 calc PR A 2
C27B C 0.6817(7) 0.0758(6) 0.5220(5) 0.061(3) Uani 0.50 1 d PG A 2
H27B H 0.7116 0.0666 0.4807 0.073 Uiso 0.50 1 calc PR A 2
C28B C 0.6702(7) 0.1561(6) 0.5461(7) 0.050(3) Uani 0.50 1 d PG A 2
H28B H 0.6924 0.2018 0.5213 0.060 Uiso 0.50 1 calc PR A 2
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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ho1 O4 109.00(12) 6_554 6_554 ?
O2 Ho1 O3 84.57(11) 6_554 . ?
O4 Ho1 O3 79.56(11) 6_554 . ?
O2 Ho1 O1 79.53(11) 6_554 . ?
O4 Ho1 O1 84.52(11) 6_554 . ?
O3 Ho1 O1 152.44(10) . . ?
O2 Ho1 O8 144.43(11) 6_554 . ?
O4 Ho1 O8 89.56(11) 6_554 . ?
O3 Ho1 O8 129.54(11) . . ?
O1 Ho1 O8 72.18(10) . . ?
O2 Ho1 O5 89.45(11) 6_554 . ?
O4 Ho1 O5 144.67(12) 6_554 . ?
O3 Ho1 O5 72.33(11) . . ?
O1 Ho1 O5 129.37(11) . . ?
O8 Ho1 O5 92.10(10) . . ?
O2 Ho1 O7 155.80(11) 6_554 . ?
O4 Ho1 O7 81.45(11) 6_554 . ?
O3 Ho1 O7 75.77(11) . . ?
O1 Ho1 O7 123.96(11) . . ?
O8 Ho1 O7 53.85(11) . . ?
O5 Ho1 O7 71.36(11) . . ?
O2 Ho1 O6 81.41(12) 6_554 . ?
O4 Ho1 O6 155.66(11) 6_554 . ?
O3 Ho1 O6 124.09(11) . . ?
O1 Ho1 O6 75.65(11) . . ?
O8 Ho1 O6 71.16(11) . . ?
O5 Ho1 O6 53.80(11) . . ?
O7 Ho1 O6 97.91(10) . . ?
O8 Na1 O5 171.08(14) 4_564 . ?
O8 Na1 O6 72.78(12) 4_564 4_564 ?
O5 Na1 O6 112.68(13) . 4_564 ?
O8 Na1 O7 112.78(13) 4_564 . ?
O5 Na1 O7 72.82(12) . . ?
O6 Na1 O7 108.65(13) 4_564 . ?
O8 Na1 O1 67.85(11) 4_564 4_564 ?
O5 Na1 O1 106.37(12) . 4_564 ?
O6 Na1 O1 72.85(12) 4_564 4_564 ?
O7 Na1 O1 178.47(15) . 4_564 ?
O8 Na1 O3 106.50(12) 4_564 . ?
O5 Na1 O3 67.88(11) . . ?
O6 Na1 O3 178.65(15) 4_564 . ?
O7 Na1 O3 72.67(12) . . ?
O1 Na1 O3 105.83(12) 4_564 . ?
C1 O1 Ho1 119.6(3) . . ?
C1 O1 Na1 148.6(3) . 3_645 ?
Ho1 O1 Na1 91.80(11) . 3_645 ?
C1 O2 Ho1 161.8(3) . 6_554 ?
O2 C1 O1 123.4(5) . . ?
O2 C1 C2 118.1(4) . . ?
O1 C1 C2 118.5(4) . . ?
C3 C2 C7 119.4(5) . . ?
C3 C2 C1 120.9(4) . . ?
C7 C2 C1 119.7(5) . . ?
C2 C3 C4 119.8(5) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C5 C4 C3 120.1(6) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C5 C6 C7 120.5(6) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C6 C7 C2 119.7(6) . . ?
C6 C7 H7A 120.2 . . ?
C2 C7 H7A 120.2 . . ?
C8 O3 Ho1 119.9(3) . . ?
C8 O3 Na1 148.3(3) . . ?
Ho1 O3 Na1 91.82(11) . . ?
C8 O4 Ho1 161.8(3) . 6_554 ?
O4 C8 O3 123.1(5) . . ?
O4 C8 C9 118.6(4) . . ?
O3 C8 C9 118.3(4) . . ?
C10 C9 C14 119.6(5) . . ?
C10 C9 C8 121.3(4) . . ?
C14 C9 C8 119.1(5) . . ?
C9 C10 C11 120.1(5) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C12 C11 C10 119.3(5) . . ?
C12 C11 H11A 120.4 . . ?
C10 C11 H11A 120.4 . . ?
C11 C12 C13 121.0(5) . . ?
C11 C12 H12A 119.5 . . ?
C13 C12 H12A 119.5 . . ?
C14 C13 C12 119.8(6) . . ?
C14 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
C13 C14 C9 120.2(6) . . ?
C13 C14 H14A 119.9 . . ?
C9 C14 H14A 119.9 . . ?
C15 O5 Ho1 95.1(3) . . ?
C15 O5 Na1 151.3(3) . . ?
Ho1 O5 Na1 97.17(13) . . ?
C15 O6 Na1 145.2(3) . 3_645 ?
C15 O6 Ho1 90.2(3) . . ?
Na1 O6 Ho1 93.98(13) 3_645 . ?
O6 C15 O5 120.8(4) . . ?
O6 C15 C16A 121.2(8) . . ?
O5 C15 C16A 117.6(7) . . ?
O6 C15 C16B 120.4(7) . . ?
O5 C15 C16B 118.4(7) . . ?
C17A C16A C21A 120.0 . . ?
C17A C16A C15 120.5(11) . . ?
C21A C16A C15 119.4(11) . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A C16A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C16A C21A H21A 120.0 . . ?
C17B C16B C21B 120.0 . . ?
C17B C16B C15 118.5(11) . . ?
C21B C16B C15 121.5(11) . . ?
C16B C17B C18B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C19B C18B C17B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C18B C19B C20B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C21B C20B C19B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C20B C21B C16B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C16B C21B H21B 120.0 . . ?
C22 O7 Na1 145.2(3) . . ?
C22 O7 Ho1 90.6(3) . . ?
Na1 O7 Ho1 94.00(12) . . ?
C22 O8 Ho1 95.5(2) . . ?
C22 O8 Na1 151.3(3) . 3_645 ?
Ho1 O8 Na1 97.44(13) . 3_645 ?
O7 C22 O8 119.9(4) . . ?
O7 C22 C23B 121.6(9) . . ?
O8 C22 C23B 118.3(8) . . ?
O7 C22 C23A 120.3(8) . . ?
O8 C22 C23A 119.6(8) . . ?
C24A C23A C28A 120.0 . . ?
C24A C23A C22 118.6(13) . . ?
C28A C23A C22 121.4(13) . . ?
C25A C24A C23A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C27A C28A C23A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C23A C28A H28A 120.0 . . ?
C24B C23B C28B 120.0 . . ?
C24B C23B C22 120.6(13) . . ?
C28B C23B C22 119.4(13) . . ?
C23B C24B C25B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C26B C25B C24B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C25B C26B C27B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C26B C27B C28B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C27B C28B C23B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C23B C28B H28B 120.0 . . ?
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
Ho1 O2 2.255(3) 6_554 ?
Ho1 O4 2.257(3) 6_554 ?
Ho1 O3 2.353(3) . ?
Ho1 O1 2.360(3) . ?
Ho1 O8 2.375(3) . ?
Ho1 O5 2.378(3) . ?
Ho1 O7 2.481(3) . ?
Ho1 O6 2.489(3) . ?
Na1 O8 2.378(4) 4_564 ?
Na1 O5 2.380(4) . ?
Na1 O6 2.395(4) 4_564 ?
Na1 O7 2.397(4) . ?
Na1 O1 2.608(4) 4_564 ?
Na1 O3 2.608(4) . ?
O1 C1 1.273(6) . ?
O1 Na1 2.608(4) 3_645 ?
O2 C1 1.260(6) . ?
O2 Ho1 2.255(3) 6_554 ?
C1 C2 1.493(7) . ?
C2 C3 1.386(7) . ?
C2 C7 1.399(7) . ?
C3 C4 1.399(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.366(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.375(10) . ?
C5 H5A 0.9500 . ?
C6 C7 1.382(8) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
O3 C8 1.278(6) . ?
O4 C8 1.256(6) . ?
O4 Ho1 2.257(3) 6_554 ?
C8 C9 1.494(7) . ?
C9 C10 1.382(7) . ?
C9 C14 1.395(7) . ?
C10 C11 1.402(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.373(9) . ?
C11 H11A 0.9500 . ?
C12 C13 1.382(10) . ?
C12 H12A 0.9500 . ?
C13 C14 1.378(8) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
O5 C15 1.272(5) . ?
O6 C15 1.263(5) . ?
O6 Na1 2.395(4) 3_645 ?
C15 C16A 1.453(12) . ?
C15 C16B 1.537(12) . ?
C16A C17A 1.3900 . ?
C16A C21A 1.3900 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9500 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.3900 . ?
C19A H19A 0.9500 . ?
C20A C21A 1.3900 . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9500 . ?
C16B C17B 1.3900 . ?
C16B C21B 1.3900 . ?
C17B C18B 1.3900 . ?
C17B H17B 0.9500 . ?
C18B C19B 1.3900 . ?
C18B H18B 0.9500 . ?
C19B C20B 1.3900 . ?
C19B H19B 0.9500 . ?
C20B C21B 1.3900 . ?
C20B H20B 0.9500 . ?
C21B H21B 0.9500 . ?
O7 C22 1.271(5) . ?
O8 C22 1.272(5) . ?
O8 Na1 2.378(4) 3_645 ?
C22 C23B 1.449(15) . ?
C22 C23A 1.527(14) . ?
C23A C24A 1.3900 . ?
C23A C28A 1.3900 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.3900 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.3900 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9500 . ?
C23B C24B 1.3900 . ?
C23B C28B 1.3900 . ?
C24B C25B 1.3900 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.3900 . ?
C25B H25B 0.9500 . ?
C26B C27B 1.3900 . ?
C26B H26B 0.9500 . ?
C27B C28B 1.3900 . ?
C27B H27B 0.9500 . ?
C28B H28B 0.9500 . ?
