#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/18/7121883.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_7121883
loop_
_publ_author_name
'Spisak, Sarah N.'
'Wei, Zheng'
'Darzi, Evan'
'Jasti, Ramesh'
'Petrukhina, Marina A.'
_publ_section_title
;
 Highly strained [6]cycloparaphenylene: crystallization of an unsolvated
 polymorph and the first mono- and dianions.
;
_journal_issue                   56
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7818
_journal_page_last               7821
_journal_paper_doi               10.1039/c8cc03693d
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C36 H24, C20 H40 Na O8, 2(C4 H8 O)'
_chemical_formula_sum            'C64 H80 Na O10'
_chemical_formula_weight         1032.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-05-02 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.514(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1288(4)
_cell_length_b                   17.2370(6)
_cell_length_c                   16.0129(6)
_cell_measurement_reflns_used    9527
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.00
_cell_measurement_theta_min      3.82
_cell_volume                     2729.28(18)
_computing_cell_refinement       'SAINT V.8.37A (Bruker AXS Inc., 2016)'
_computing_data_collection       'APEX3 v.2016.9-0 (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT V.8.37A (Bruker AXS Inc., 2016)'
_computing_molecular_graphics    'Xshell v.6.3.1 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 v.2016.9-0 (Bruker AXS Inc., 2016)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_source         'INCOATEC ImuS micro-focus source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            72274
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.533
_diffrn_reflns_theta_min         4.471
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was 
used for absorption correction. 
Krause, L., Herbst-Irmer, R., 
Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1110
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   1
_exptl_transmission_factor_min   0.8051
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5438
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0866P)²+1.9325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1544
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4625
_reflns_number_total             5438
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc03693d2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121882--7121884.cif.
;
_cod_database_code               7121883
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.873
_shelx_estimated_absorpt_t_max   0.957
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 1.000000 0.500000 1.000000 0.0160(2) Uani 1 2 d S . P . .
O2 O 0.88817(12) 0.41076(7) 0.86138(9) 0.0261(3) Uani 1 1 d . . . . .
O3 O 1.16689(12) 0.40309(8) 0.93182(8) 0.0252(3) Uani 1 1 d . . . . .
O4 O 0.71913(12) 0.48673(8) 0.95195(8) 0.0264(3) Uani 1 1 d . . . . .
O5 O 0.72062(18) 0.53986(10) 0.68402(11) 0.0480(4) Uani 1 1 d . . . . .
C1 C 0.6640(2) 0.59334(11) 0.29781(12) 0.0279(4) Uani 1 1 d . . . . .
H1 H 0.614295 0.581963 0.241715 0.033 Uiso 1 1 calc R U . . .
C2 C 0.6356(2) 0.66083(11) 0.33708(12) 0.0270(4) Uani 1 1 d . . . . .
H2 H 0.566918 0.694479 0.307502 0.032 Uiso 1 1 calc R U . . .
C3 C 0.70660(18) 0.68087(10) 0.42018(12) 0.0248(4) Uani 1 1 d . . . . .
C4 C 0.82886(19) 0.63924(11) 0.44932(13) 0.0296(4) Uani 1 1 d . . . . .
H4 H 0.893241 0.658241 0.497139 0.036 Uiso 1 1 calc R U . . .
C5 C 0.85634(18) 0.57197(12) 0.40990(13) 0.0288(4) Uani 1 1 d . . . . .
H5 H 0.939315 0.545782 0.431248 0.035 Uiso 1 1 calc R U . . .
C6 C 0.76443(18) 0.54077(11) 0.33848(12) 0.0256(4) Uani 1 1 d . . . . .
C7 C 0.50639(19) 0.75021(10) 0.45523(12) 0.0262(4) Uani 1 1 d . . . . .
H7 H 0.473848 0.767979 0.398332 0.031 Uiso 1 1 calc R U . . .
C8 C 0.42185(18) 0.75218(11) 0.51170(12) 0.0265(4) Uani 1 1 d . . . . .
H8 H 0.332474 0.771465 0.492885 0.032 Uiso 1 1 calc R U . . .
C9 C 0.46455(18) 0.72616(10) 0.59742(12) 0.0247(4) Uani 1 1 d . . . . .
C10 C 0.60598(19) 0.71884(10) 0.62577(12) 0.0262(4) Uani 1 1 d . . . . .
H10 H 0.643792 0.715508 0.685378 0.031 Uiso 1 1 calc R U . . .
C11 C 0.69031(18) 0.71644(10) 0.56903(12) 0.0257(4) Uani 1 1 d . . . . .
H11 H 0.784830 0.710584 0.590552 0.031 Uiso 1 1 calc R U . . .
C12 C 0.64057(18) 0.72242(10) 0.47961(12) 0.0245(4) Uani 1 1 d . . . . .
C13 C 0.37255(18) 0.68585(10) 0.64180(12) 0.0252(4) Uani 1 1 d . . . . .
C14 C 0.24007(19) 0.66539(11) 0.59842(12) 0.0268(4) Uani 1 1 d . . . . .
H14 H 0.190426 0.699966 0.557050 0.032 Uiso 1 1 calc R U . . .
C15 C 0.18136(18) 0.59644(11) 0.61481(12) 0.0266(4) Uani 1 1 d . . . . .
H15 H 0.092297 0.584607 0.584373 0.032 Uiso 1 1 calc R U . . .
C16 C 0.25072(18) 0.54284(11) 0.67597(12) 0.0249(4) Uani 1 1 d . . . . .
C17 C 0.36245(18) 0.57465(11) 0.73462(11) 0.0252(4) Uani 1 1 d . . . . .
H17 H 0.397862 0.547835 0.786465 0.030 Uiso 1 1 calc R U . . .
C18 C 0.42120(19) 0.64364(11) 0.71837(11) 0.0253(4) Uani 1 1 d . . . . .
H18 H 0.495872 0.663321 0.759341 0.030 Uiso 1 1 calc R U . . .
C19 C 0.64469(17) 0.55370(11) 0.96594(12) 0.0252(4) Uani 1 1 d . . . . .
H19A H 0.546852 0.541684 0.954705 0.030 Uiso 1 1 calc R U . . .
H19B H 0.658990 0.596092 0.927129 0.030 Uiso 1 1 calc R U . . .
C20 C 0.66832(18) 0.45194(12) 0.87090(12) 0.0297(4) Uani 1 1 d . . . . .
H20A H 0.669824 0.489812 0.824633 0.036 Uiso 1 1 calc R U . . .
H20B H 0.573815 0.434742 0.866551 0.036 Uiso 1 1 calc R U . . .
C21 C 0.75617(19) 0.38391(12) 0.86251(14) 0.0320(4) Uani 1 1 d . . . . .
H21A H 0.759760 0.348037 0.911236 0.038 Uiso 1 1 calc R U . . .
H21B H 0.718302 0.355441 0.808986 0.038 Uiso 1 1 calc R U . . .
C22 C 0.97159(19) 0.34876(11) 0.84440(13) 0.0303(4) Uani 1 1 d . . . . .
H22A H 0.933296 0.326122 0.787482 0.036 Uiso 1 1 calc R U . . .
H22B H 0.975900 0.307549 0.887967 0.036 Uiso 1 1 calc R U . . .
C23 C 1.11012(19) 0.37966(11) 0.84663(12) 0.0273(4) Uani 1 1 d . . . . .
H23A H 1.166988 0.339033 0.828412 0.033 Uiso 1 1 calc R U . . .
H23B H 1.105120 0.424399 0.807297 0.033 Uiso 1 1 calc R U . . .
C24 C 1.30597(17) 0.42239(10) 0.94307(12) 0.0242(4) Uani 1 1 d . . . . .
H24A H 1.317604 0.465381 0.904303 0.029 Uiso 1 1 calc R U . . .
H24B H 1.357825 0.377010 0.929897 0.029 Uiso 1 1 calc R U . . .
C29 C 0.6116(3) 0.51738(16) 0.61504(19) 0.0515(6) Uani 1 1 d . . . . .
H29A H 0.584183 0.562096 0.576376 0.062 Uiso 1 1 calc R U . . .
H29B H 0.532736 0.501358 0.638181 0.062 Uiso 1 1 calc R U . . .
C30 C 0.6539(3) 0.45290(17) 0.5670(2) 0.0550(7) Uani 1 1 d . . . . .
H30A H 0.666518 0.470263 0.510287 0.066 Uiso 1 1 calc R U . . .
H30B H 0.587055 0.410134 0.559029 0.066 Uiso 1 1 calc R U . . .
C31 C 0.7880(3) 0.42806(16) 0.62448(18) 0.0507(6) Uani 1 1 d . . . . .
H31A H 0.774242 0.387520 0.665566 0.061 Uiso 1 1 calc R U . . .
H31B H 0.851701 0.408533 0.590396 0.061 Uiso 1 1 calc R U . . .
C32 C 0.8375(3) 0.50191(15) 0.66927(17) 0.0484(6) Uani 1 1 d . . . . .
H32A H 0.901755 0.491073 0.724024 0.058 Uiso 1 1 calc R U . . .
H32B H 0.883451 0.534341 0.633164 0.058 Uiso 1 1 calc R U . . .
O1 O 0.9784(2) 0.39429(13) 1.08781(14) 0.0422(5) Uani 0.85 1 d D U P A 1
C25 C 1.0925(3) 0.35139(17) 1.13196(18) 0.0384(6) Uani 0.85 1 d D U P A 1
H25A H 1.163936 0.387107 1.161739 0.046 Uiso 0.85 1 calc R U P A 1
H25B H 1.130035 0.319593 1.091123 0.046 Uiso 0.85 1 calc R U P A 1
C26 C 1.0440(3) 0.2986(3) 1.1974(3) 0.0470(9) Uani 0.85 1 d D U P A 1
H26A H 1.070711 0.244047 1.191146 0.056 Uiso 0.85 1 calc R U P A 1
H26B H 1.082269 0.315915 1.256653 0.056 Uiso 0.85 1 calc R U P A 1
C27 C 0.8926(3) 0.3070(2) 1.1762(2) 0.0359(7) Uani 0.85 1 d D U P A 1
H27A H 0.855672 0.305952 1.228597 0.043 Uiso 0.85 1 calc R U P A 1
H27B H 0.849554 0.265319 1.137085 0.043 Uiso 0.85 1 calc R U P A 1
C28 C 0.8719(4) 0.38579(18) 1.1330(3) 0.0317(7) Uani 0.85 1 d D U P A 1
H28A H 0.782603 0.388219 1.092871 0.038 Uiso 0.85 1 calc R U P A 1
H28B H 0.876541 0.427466 1.176062 0.038 Uiso 0.85 1 calc R U P A 1
O1X O 0.9330(11) 0.3609(7) 1.0700(7) 0.0339(18) Uani 0.15 1 d D U P A 2
C25X C 1.0456(16) 0.3143(11) 1.0927(10) 0.046(2) Uani 0.15 1 d D U P A 2
H25C H 1.124071 0.337889 1.074667 0.055 Uiso 0.15 1 calc R U P A 2
H25D H 1.028335 0.262412 1.066164 0.055 Uiso 0.15 1 calc R U P A 2
C26X C 1.0713(19) 0.3086(18) 1.1908(13) 0.044(2) Uani 0.15 1 d D U P A 2
H26C H 1.118119 0.259861 1.212512 0.052 Uiso 0.15 1 calc R U P A 2
H26D H 1.123191 0.353549 1.219264 0.052 Uiso 0.15 1 calc R U P A 2
C27X C 0.9260(19) 0.3095(14) 1.2009(12) 0.041(2) Uani 0.15 1 d D U P A 2
H27C H 0.882261 0.258447 1.186561 0.049 Uiso 0.15 1 calc R U P A 2
H27D H 0.920379 0.323866 1.259905 0.049 Uiso 0.15 1 calc R U P A 2
C28X C 0.864(3) 0.3694(15) 1.1390(16) 0.037(2) Uani 0.15 1 d D U P A 2
H28C H 0.765662 0.360305 1.119016 0.044 Uiso 0.15 1 calc R U P A 2
H28D H 0.878277 0.421869 1.164550 0.044 Uiso 0.15 1 calc R U P 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 0.0181 0.0091 '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'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 Na1 O1 180.00(8) . 3_767
O1 Na1 O2 88.48(7) . .
O1 Na1 O2 91.51(7) 3_767 .
O1 Na1 O2 91.52(7) . 3_767
O1 Na1 O2 88.48(7) 3_767 3_767
O2 Na1 O2 180.0 . 3_767
O1 Na1 O3 84.93(5) . .
O1 Na1 O3 95.07(5) 3_767 .
O2 Na1 O3 61.37(4) . .
O2 Na1 O3 118.63(4) 3_767 .
O1 Na1 O3 95.08(5) . 3_767
O1 Na1 O3 84.92(5) 3_767 3_767
O2 Na1 O3 118.63(4) . 3_767
O2 Na1 O3 61.37(4) 3_767 3_767
O3 Na1 O3 180.0 . 3_767
O1 Na1 O4 96.92(6) . 3_767
O1 Na1 O4 83.08(6) 3_767 3_767
O2 Na1 O4 119.20(4) . 3_767
O2 Na1 O4 60.80(4) 3_767 3_767
O3 Na1 O4 58.96(4) . 3_767
O3 Na1 O4 121.04(4) 3_767 3_767
O1 Na1 O4 83.08(6) . .
O1 Na1 O4 96.92(6) 3_767 .
O2 Na1 O4 60.80(4) . .
O2 Na1 O4 119.20(4) 3_767 .
O3 Na1 O4 121.04(4) . .
O3 Na1 O4 58.96(4) 3_767 .
O4 Na1 O4 180.0 3_767 .
O2 Na1 O1X 75.5(2) . .
O2 Na1 O1X 104.5(2) 3_767 .
O3 Na1 O1X 82.1(2) . .
O3 Na1 O1X 97.9(2) 3_767 .
O4 Na1 O1X 106.3(2) 3_767 .
O4 Na1 O1X 73.7(2) . .
O1 Na1 O1X 166.5(2) . 3_767
O1 Na1 O1X 13.5(2) 3_767 3_767
O2 Na1 O1X 104.5(2) . 3_767
O2 Na1 O1X 75.5(2) 3_767 3_767
O3 Na1 O1X 97.9(2) . 3_767
O3 Na1 O1X 82.1(2) 3_767 3_767
O4 Na1 O1X 73.7(2) 3_767 3_767
O4 Na1 O1X 106.3(2) . 3_767
O1X Na1 O1X 180.0 . 3_767
C21 O2 C22 110.93(14) . .
C21 O2 Na1 113.49(10) . .
C22 O2 Na1 114.72(10) . .
C23 O3 C24 111.87(13) . .
C23 O3 Na1 113.36(10) . .
C24 O3 Na1 118.88(10) . .
C20 O4 C19 112.76(14) . .
C20 O4 Na1 115.61(10) . .
C19 O4 Na1 115.68(10) . .
C32 O5 C29 106.16(19) . .
C2 C1 C6 122.03(18) . .
C2 C1 H1 119.0 . .
C6 C1 H1 119.0 . .
C1 C2 C3 121.44(17) . .
C1 C2 H2 119.3 . .
C3 C2 H2 119.3 . .
C2 C3 C4 114.57(17) . .
C2 C3 C12 121.45(17) . .
C4 C3 C12 121.51(17) . .
C5 C4 C3 121.56(18) . .
C5 C4 H4 119.2 . .
C3 C4 H4 119.2 . .
C4 C5 C6 121.84(18) . .
C4 C5 H5 119.1 . .
C6 C5 H5 119.1 . .
C1 C6 C5 114.27(17) . .
C1 C6 C16 121.27(17) . 3_666
C5 C6 C16 122.05(17) . 3_666
C8 C7 C12 121.71(17) . .
C8 C7 H7 119.1 . .
C12 C7 H7 119.1 . .
C7 C8 C9 121.72(17) . .
C7 C8 H8 119.1 . .
C9 C8 H8 119.1 . .
C10 C9 C8 114.50(16) . .
C10 C9 C13 120.66(17) . .
C8 C9 C13 121.78(17) . .
C11 C10 C9 121.48(17) . .
C11 C10 H10 119.3 . .
C9 C10 H10 119.3 . .
C10 C11 C12 122.02(17) . .
C10 C11 H11 119.0 . .
C12 C11 H11 119.0 . .
C7 C12 C11 114.47(16) . .
C7 C12 C3 122.25(17) . .
C11 C12 C3 120.65(17) . .
C14 C13 C18 114.27(17) . .
C14 C13 C9 121.03(17) . .
C18 C13 C9 121.62(17) . .
C15 C14 C13 121.55(17) . .
C15 C14 H14 119.2 . .
C13 C14 H14 119.2 . .
C14 C15 C16 121.58(17) . .
C14 C15 H15 119.2 . .
C16 C15 H15 119.2 . .
C17 C16 C15 114.29(17) . .
C17 C16 C6 121.89(17) . 3_666
C15 C16 C6 120.92(17) . 3_666
C18 C17 C16 121.63(17) . .
C18 C17 H17 119.2 . .
C16 C17 H17 119.2 . .
C17 C18 C13 121.44(17) . .
C17 C18 H18 119.3 . .
C13 C18 H18 119.3 . .
O4 C19 C24 107.52(14) . 3_767
O4 C19 H19A 110.2 . .
C24 C19 H19A 110.2 3_767 .
O4 C19 H19B 110.2 . .
C24 C19 H19B 110.2 3_767 .
H19A C19 H19B 108.5 . .
O4 C20 C21 107.95(16) . .
O4 C20 H20A 110.1 . .
C21 C20 H20A 110.1 . .
O4 C20 H20B 110.1 . .
C21 C20 H20B 110.1 . .
H20A C20 H20B 108.4 . .
O2 C21 C20 109.03(15) . .
O2 C21 H21A 109.9 . .
C20 C21 H21A 109.9 . .
O2 C21 H21B 109.9 . .
C20 C21 H21B 109.9 . .
H21A C21 H21B 108.3 . .
O2 C22 C23 108.71(15) . .
O2 C22 H22A 109.9 . .
C23 C22 H22A 109.9 . .
O2 C22 H22B 109.9 . .
C23 C22 H22B 109.9 . .
H22A C22 H22B 108.3 . .
O3 C23 C22 107.89(15) . .
O3 C23 H23A 110.1 . .
C22 C23 H23A 110.1 . .
O3 C23 H23B 110.1 . .
C22 C23 H23B 110.1 . .
H23A C23 H23B 108.4 . .
O3 C24 C19 107.55(14) . 3_767
O3 C24 H24A 110.2 . .
C19 C24 H24A 110.2 3_767 .
O3 C24 H24B 110.2 . .
C19 C24 H24B 110.2 3_767 .
H24A C24 H24B 108.5 . .
O5 C29 C30 110.2(2) . .
O5 C29 H29A 109.6 . .
C30 C29 H29A 109.6 . .
O5 C29 H29B 109.6 . .
C30 C29 H29B 109.6 . .
H29A C29 H29B 108.1 . .
C29 C30 C31 102.6(2) . .
C29 C30 H30A 111.2 . .
C31 C30 H30A 111.2 . .
C29 C30 H30B 111.2 . .
C31 C30 H30B 111.2 . .
H30A C30 H30B 109.2 . .
C32 C31 C30 102.3(2) . .
C32 C31 H31A 111.3 . .
C30 C31 H31A 111.3 . .
C32 C31 H31B 111.3 . .
C30 C31 H31B 111.3 . .
H31A C31 H31B 109.2 . .
O5 C32 C31 105.6(2) . .
O5 C32 H32A 110.6 . .
C31 C32 H32A 110.6 . .
O5 C32 H32B 110.6 . .
C31 C32 H32B 110.6 . .
H32A C32 H32B 108.8 . .
C25 O1 C28 108.4(2) . .
C25 O1 Na1 122.07(16) . .
C28 O1 Na1 124.21(16) . .
O1 C25 C26 107.4(2) . .
O1 C25 H25A 110.2 . .
C26 C25 H25A 110.2 . .
O1 C25 H25B 110.2 . .
C26 C25 H25B 110.2 . .
H25A C25 H25B 108.5 . .
C27 C26 C25 104.4(3) . .
C27 C26 H26A 110.9 . .
C25 C26 H26A 110.9 . .
C27 C26 H26B 110.9 . .
C25 C26 H26B 110.9 . .
H26A C26 H26B 108.9 . .
C26 C27 C28 102.8(3) . .
C26 C27 H27A 111.2 . .
C28 C27 H27A 111.2 . .
C26 C27 H27B 111.2 . .
C28 C27 H27B 111.2 . .
H27A C27 H27B 109.1 . .
O1 C28 C27 106.1(2) . .
O1 C28 H28A 110.5 . .
C27 C28 H28A 110.5 . .
O1 C28 H28B 110.5 . .
C27 C28 H28B 110.5 . .
H28A C28 H28B 108.7 . .
C25X O1X C28X 111.7(12) . .
C25X O1X Na1 110.3(10) . .
C28X O1X Na1 115.0(12) . .
O1X C25X C26X 104.7(12) . .
O1X C25X H25C 110.8 . .
C26X C25X H25C 110.8 . .
O1X C25X H25D 110.8 . .
C26X C25X H25D 110.8 . .
H25C C25X H25D 108.9 . .
C27X C26X C25X 98.9(13) . .
C27X C26X H26C 112.0 . .
C25X C26X H26C 112.0 . .
C27X C26X H26D 112.0 . .
C25X C26X H26D 112.0 . .
H26C C26X H26D 109.7 . .
C28X C27X C26X 102.6(15) . .
C28X C27X H27C 111.2 . .
C26X C27X H27C 111.2 . .
C28X C27X H27D 111.2 . .
C26X C27X H27D 111.2 . .
H27C C27X H27D 109.2 . .
O1X C28X C27X 103.7(13) . .
O1X C28X H28C 111.0 . .
C27X C28X H28C 111.0 . .
O1X C28X H28D 111.0 . .
C27X C28X H28D 111.0 . .
H28C C28X H28D 109.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 O1 2.3407(19) .
Na1 O1 2.3407(19) 3_767
Na1 O2 2.7362(13) .
Na1 O2 2.7362(13) 3_767
Na1 O3 2.7640(12) .
Na1 O3 2.7640(12) 3_767
Na1 O4 2.7909(13) 3_767
Na1 O4 2.7909(13) .
Na1 O1X 2.792(11) .
Na1 O1X 2.792(11) 3_767
O2 C21 1.419(2) .
O2 C22 1.425(2) .
O3 C23 1.419(2) .
O3 C24 1.420(2) .
O4 C20 1.421(2) .
O4 C19 1.423(2) .
O5 C32 1.416(3) .
O5 C29 1.436(3) .
C1 C2 1.382(3) .
C1 C6 1.412(3) .
C1 H1 0.9500 .
C2 C3 1.411(3) .
C2 H2 0.9500 .
C3 C4 1.420(3) .
C3 C12 1.463(3) .
C4 C5 1.377(3) .
C4 H4 0.9500 .
C5 C6 1.415(3) .
C5 H5 0.9500 .
C6 C16 1.462(3) 3_666
C7 C8 1.374(3) .
C7 C12 1.414(3) .
C7 H7 0.9500 .
C8 C9 1.420(3) .
C8 H8 0.9500 .
C9 C10 1.411(3) .
C9 C13 1.464(3) .
C10 C11 1.376(3) .
C10 H10 0.9500 .
C11 C12 1.415(3) .
C11 H11 0.9500 .
C13 C14 1.415(3) .
C13 C18 1.419(3) .
C14 C15 1.379(3) .
C14 H14 0.9500 .
C15 C16 1.417(3) .
C15 H15 0.9500 .
C16 C17 1.415(3) .
C17 C18 1.379(3) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C24 1.492(3) 3_767
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.496(3) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.494(3) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C29 C30 1.468(4) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.528(4) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.493(4) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
O1 C25 1.424(3) .
O1 C28 1.431(3) .
C25 C26 1.546(4) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.503(4) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.519(4) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
O1X C25X 1.377(13) .
O1X C28X 1.437(16) .
C25X C26X 1.539(17) .
C25X H25C 0.9900 .
C25X H25D 0.9900 .
C26X C27X 1.514(17) .
C26X H26C 0.9900 .
C26X H26D 0.9900 .
C27X C28X 1.475(17) .
C27X H27C 0.9900 .
C27X H27D 0.9900 .
C28X H28C 0.9900 .
C28X H28D 0.9900 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139188822
