#------------------------------------------------------------------------------
#$Date: 2025-12-10 02:58:29 +0100 (Wed 10 de Dec de 2025) $
#$Revision: 304156 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/41/7064162.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_7064162
loop_
_publ_author_name
'Bardonov, Daniil'
'Nasyrova, Darina'
'Metlin, Mikhail T.'
'Minyaev, Mikhail E.'
'Taydakov, Ilya V.'
'Roitershtein, Dmitrii M.'
_publ_section_title
;
 Synthesis, Structural and Photophysical Studies of Mono-and Dinuclear
 Alkali Metal 2,6-dibenzhydryl-4-methylphenolates
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D5NJ03734D
_journal_year                    2026
_chemical_formula_moiety         'C33 H27 O, C16 H32 Na O8'
_chemical_formula_sum            'C49 H59 Na O9'
_chemical_formula_weight         814.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-10-08
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2025-09-05 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.1050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.18710(10)
_cell_length_b                   19.16610(10)
_cell_length_c                   17.48590(10)
_cell_measurement_reflns_used    44500
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      77.5590
_cell_measurement_theta_min      2.3080
_cell_volume                     4246.04(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00 -39.00   0.50    0.30    --  -48.70 -28.00 122.00  166
  2  ω    -27.00  -1.00   0.50    0.30    --  -48.70  28.00 -75.00   52
  3  ω    -20.00   5.00   0.50    0.30    --   48.70 -28.00 122.00   50
  4  ω   -142.00-117.00   0.50    1.20    --  -86.25 -28.00 122.00   50
  5  ω    150.00 176.00   0.50    1.20    --  107.75  28.00 -75.00   52
  6  ω    115.00 142.00   0.50    1.20    --  107.75  28.00 -75.00   54
  7  ω     -8.00  23.00   0.50    0.30    --  -48.70  19.00  60.00   62
  8  ω   -118.00 -73.00   0.50    0.30    --  -48.70-125.00 -90.00   90
  9  ω    -23.00  18.00   0.50    0.30    --   48.70 -19.00 -30.00   82
 10  ω     38.00  93.00   0.50    0.30    --   48.70  28.00 -75.00  110
 11  ω    -25.00  25.00   0.50    0.30    --   48.70 -19.00   0.00  100
 12  ω    -47.00 -15.00   0.50    1.20    --  -86.25  45.00  90.00   64
 13  ω    -50.00 -14.00   0.50    1.20    --  -86.25  45.00   0.00   72
 14  ω    113.00 145.00   0.50    1.20    --  107.75  61.00 120.00   64
 15  ω     66.00  92.00   0.50    1.20    --  107.75 -95.00  30.00   52
 16  ω     37.00  69.00   0.50    1.20    --  107.75 -61.00  30.00   64
 17  ω     36.00  61.00   0.50    1.20    --  107.75 -61.00  60.00   50
 18  ω    105.00 165.00   0.50    1.20    --  107.75  15.00  60.00  120
 19  ω     93.00 138.00   0.50    1.20    --  107.75  61.00 150.00   90
 20  ω     36.00  76.00   0.50    1.20    --  107.75 -77.00  30.00   80
 21  ω     46.00 101.00   0.50    1.20    --  107.75-112.00  27.72  110
 22  ω    138.00 178.00   0.50    1.20    --  107.75  15.00 -90.00   80
 23  ω     41.00  70.00   0.50    1.20    --  107.75 -60.00-163.92   58
 24  ω    110.00 135.00   0.50    1.20    --  107.75  15.00 -90.00   50
 25  ω    105.00 131.00   0.50    1.20    --  107.75 -80.00  84.16   52
 26  ω     60.00 105.00   0.50    1.20    --  107.75 -77.00   0.00   90
 27  ω     44.00  69.00   0.50    1.20    --  107.75-110.00 135.65   50
 28  ω     36.00  91.00   0.50    1.20    --  107.75 -77.00-150.00  110
 29  ω     45.00 103.00   0.50    1.20    --  107.75 -77.00 -60.00  116
 30  ω    120.00 176.00   0.50    1.20    --  107.75 125.00 -60.00  112
 31  ω     36.00  67.00   0.50    1.20    --  107.75 -61.00-120.00   62
 32  ω     97.00 178.00   0.50    1.20    --  107.75  15.00 120.00  162
 33  ω     48.00 105.00   0.50    1.20    --  107.75 -77.00-180.00  114
 34  ω     36.00  66.00   0.50    1.20    --  107.75 -61.00-180.00   60
 35  ω     38.00  77.00   0.50    1.20    --  107.75 -77.00 -30.00   78
 36  ω     37.00  70.00   0.50    1.20    --  107.75 -61.00   0.00   66
 37  ω     68.00  93.00   0.50    1.20    --  107.75 -77.00-120.00   50
 38  ω    116.00 171.00   0.50    1.20    --  107.75  61.00 -30.00  110
 39  ω     79.00 105.00   0.50    1.20    --  107.75 -95.00 -30.00   52
 40  ω     36.00  62.00   0.50    1.20    --  107.75 -95.00 -30.00   52
 41  ω     39.00  70.00   0.50    1.20    --  107.75 -61.00-150.00   62
 42  ω    127.00 167.00   0.50    1.20    --  107.75 125.00  60.00   80
 43  ω     39.00  75.00   0.50    1.20    --  107.75 -95.00  92.01   72
 44  ω     44.00  70.00   0.50    1.20    --  107.75 -80.00  84.16   52
 45  ω     95.00 121.00   0.50    1.20    --  107.75 -82.00-119.47   52
 46  ω     58.00  84.00   0.50    1.20    --  107.75 -88.00-110.86   52
 47  ω     86.00 112.00   0.50    1.20    --  107.75 -88.00-110.86   52
 48  ω     39.00  71.00   0.50    1.20    --  107.75-106.00 -16.82   64
 49  ω     36.00  81.00   0.50    1.20    --  107.75 -95.00-180.00   90
 50  ω     78.00 104.00   0.50    1.20    --  107.75-110.00 135.65   52
 51  ω     55.00  81.00   0.50    1.20    --  107.75-100.00-148.23   52
 52  ω     57.00  83.00   0.50    1.20    --  107.75-125.00-180.00   52
 53  ω    100.00 126.00   0.50    1.20    --  107.75  45.00  60.00   52
 54  ω     95.00 126.00   0.50    1.20    --  107.75 125.00 -90.00   62
 55  ω    139.00 165.00   0.50    1.20    --  107.75 125.00 150.00   52
 56  ω     38.00  71.00   0.50    1.20    --  107.75 -61.00 -30.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0871347000
_diffrn_orient_matrix_UB_12      -0.0267613000
_diffrn_orient_matrix_UB_13      0.0722469000
_diffrn_orient_matrix_UB_21      -0.0829305000
_diffrn_orient_matrix_UB_22      -0.0117113000
_diffrn_orient_matrix_UB_23      0.0458200000
_diffrn_orient_matrix_UB_31      -0.0180760000
_diffrn_orient_matrix_UB_32      -0.0748419000
_diffrn_orient_matrix_UB_33      -0.0330301000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            60706
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.875
_diffrn_reflns_theta_min         3.498
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_size_rad          0.400
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         8992
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0348
_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)+(0.0391P)²+1.7741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0882
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8553
_reflns_number_total             8992
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj03734d2.cif
_cod_data_source_block           naoar_crown_3
_cod_original_cell_volume        4246.03(5)
_cod_database_code               7064162
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C10H10O5Na
_chemical_oxdiff_usercomment     NaOAr_Crown_3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2A-C40A \\sim O2B-C40B
 with sigma of 0.003
 C40A-C41A \\sim C40B-C41B
 with sigma of 0.003
 C41A-O3A \\sim C41B-O3B
 with sigma of 0.003
 O3A-C34A \\sim O3B-C34B
 with sigma of 0.003
 C34A-C35A \\sim C34B-C35B
 with sigma of 0.003
 C35A-O4A \\sim C35B-O4B
 with sigma of 0.003
 O4A-C36A \\sim O4B-C36B
 with sigma of 0.003
 C36A-C37A \\sim C36B-C37B
 with sigma of 0.003
 O5A-C37A \\sim O5B-C37B
 with sigma of 0.003
 O5A-C38A \\sim O5B-C38B
 with sigma of 0.003
 C39A-C38A \\sim C39B-C38B
 with sigma of 0.003
 C39A-O2A \\sim C39B-O2B
 with sigma of 0.003
 O2A-Na1 \\sim O2B-Na1
 with sigma of 0.003
 O3A-Na1 \\sim O3B-Na1
 with sigma of 0.003
 O4A-Na1 \\sim O4B-Na1
 with sigma of 0.003
 O5A-Na1 \\sim O5B-Na1
 with sigma of 0.003
 C39A-C40A \\sim C39B-C40B
 with sigma of 0.003
 C34A-C41A \\sim C34B-C41B
 with sigma of 0.003
 C35A-C36A \\sim C35B-C36B
 with sigma of 0.003
 C37A-C38A \\sim C37B-C38B
 with sigma of 0.003
 C21-C28A \\sim C21-C28B
 with sigma of 0.003
 C28A-C29A \\sim C28B-C29B
 with sigma of 0.003
 C29A-C30A \\sim C29B-C30B
 with sigma of 0.003
 C30A-C31A \\sim C30B-C31B
 with sigma of 0.003
 C31A-C32A \\sim C31B-C32B
 with sigma of 0.003
 C32A-C33A \\sim C32B-C33B
 with sigma of 0.003
 C33A-C28A \\sim C33B-C28B
 with sigma of 0.003
 C28A-C30A \\sim C28B-C30B
 with sigma of 0.003
 C29A-C31A \\sim C29B-C31B
 with sigma of 0.003
 C30A-C32A \\sim C30B-C32B
 with sigma of 0.003
 C31A-C33A \\sim C31B-C33B
 with sigma of 0.003
 C32A-C28A \\sim C32B-C28B
 with sigma of 0.003
 C33A-C29A \\sim C33B-C29B
 with sigma of 0.003
 C21-C22A \\sim C21-C22B
 with sigma of 0.003
 C22A-C23A \\sim C22B-C23B
 with sigma of 0.003
 C23A-C24A \\sim C23B-C24B
 with sigma of 0.003
 C24A-C25A \\sim C24B-C25B
 with sigma of 0.003
 C25A-C26A \\sim C25B-C26B
 with sigma of 0.003
 C26A-C27A \\sim C26B-C27B
 with sigma of 0.003
 C27A-C22A \\sim C27B-C22B
 with sigma of 0.003
 C22A-C24A \\sim C22B-C24B
 with sigma of 0.003
 C23A-C25A \\sim C23B-C25B
 with sigma of 0.003
 C24A-C26A \\sim C24B-C26B
 with sigma of 0.003
 C25A-C27A \\sim C25B-C27B
 with sigma of 0.003
 C26A-C22A \\sim C26B-C22B
 with sigma of 0.003
 C27A-C23A \\sim C27B-C23B
 with sigma of 0.003
3. Uiso/Uaniso restraints and constraints
Uanis(O2A) = Uanis(O2B)
Uanis(O3A) = Uanis(O3B)
Uanis(O4A) = Uanis(O4B)
Uanis(O5A) = Uanis(O5B)
Uanis(C34A) = Uanis(C34B)
Uanis(C35A) = Uanis(C35B)
Uanis(C36A) = Uanis(C36B)
Uanis(C37A) = Uanis(C37B)
Uanis(C38A) = Uanis(C38B)
Uanis(C39A) = Uanis(C39B)
Uanis(C40A) = Uanis(C40B)
Uanis(C41A) = Uanis(C41B)
Uanis(C28A) = Uanis(C28B)
Uanis(C29A) = Uanis(C29B)
Uanis(C30A) = Uanis(C30B)
Uanis(C31A) = Uanis(C31B)
Uanis(C32A) = Uanis(C32B)
Uanis(C33A) = Uanis(C33B)
Uanis(C22A) = Uanis(C22B)
Uanis(C23A) = Uanis(C23B)
Uanis(C24A) = Uanis(C24B)
Uanis(C25A) = Uanis(C25B)
Uanis(C26A) = Uanis(C26B)
Uanis(C27A) = Uanis(C27B)
4. Others
 Sof(O2B)=Sof(O3B)=Sof(O4B)=Sof(O5B)=Sof(C34B)=Sof(H34C)=Sof(H34D)=Sof(C35B)=
 Sof(H35C)=Sof(H35D)=Sof(C36B)=Sof(H36C)=Sof(H36D)=Sof(C37B)=Sof(H37C)=
 Sof(H37D)=Sof(C38B)=Sof(H38C)=Sof(H38D)=Sof(C39B)=Sof(H39C)=Sof(H39D)=
 Sof(C40B)=Sof(H40C)=Sof(H40D)=Sof(C41B)=Sof(H41C)=Sof(H41D)=1-FVAR(1)
 Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(C35A)=
 Sof(H35A)=Sof(H35B)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(C37A)=Sof(H37A)=
 Sof(H37B)=Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(C39A)=Sof(H39A)=Sof(H39B)=
 Sof(C40A)=Sof(H40A)=Sof(H40B)=Sof(C41A)=Sof(H41A)=Sof(H41B)=FVAR(1)
 Sof(C28B)=Sof(C29B)=Sof(H29B)=Sof(C30B)=Sof(H30B)=Sof(C31B)=Sof(H31B)=
 Sof(C32B)=Sof(H32B)=Sof(C33B)=Sof(H33B)=1-FVAR(2)
 Sof(C28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=
 Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=FVAR(2)
 Sof(H21A)=Sof(C22B)=Sof(C23B)=Sof(H23B)=Sof(C24B)=Sof(H24B)=Sof(C25B)=
 Sof(H25B)=Sof(C26B)=Sof(H26B)=Sof(C27B)=Sof(H27B)=1-FVAR(3)
 Sof(H21)=Sof(C22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=
 Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C21(H21), C21(H21A)
5.b Secondary CH2 refined with riding coordinates:
 C34A(H34A,H34B), C35A(H35A,H35B), C36A(H36A,H36B), C37A(H37A,H37B), C38A(H38A,
 H38B), C39A(H39A,H39B), C40A(H40A,H40B), C41A(H41A,H41B), C34B(H34C,H34D),
 C35B(H35C,H35D), C36B(H36C,H36D), C37B(H37C,H37D), C38B(H38C,H38D), C39B(H39C,
 H39D), C40B(H40C,H40D), C41B(H41C,H41D), C42(H42A,H42B), C43(H43A,H43B),
 C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B),
  C49(H49A,H49B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C23A(H23A), C24A(H24A), C25A(H25A),
 C26A(H26A), C27A(H27A), C23B(H23B), C24B(H24B), C25B(H25B), C26B(H26B),
 C27B(H27B), C29A(H29A), C30A(H30A), C31A(H31A), C32A(H32A), C33A(H33A),
 C29B(H29B), C30B(H30B), C31B(H31B), C32B(H32B), C33B(H33B)
5.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.176
_oxdiff_exptl_absorpt_empirical_full_min 0.771
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.21475(3) 0.24115(2) 0.85685(2) 0.01743(9) Uani 1 1 d D . . . .
O1 O 0.18860(6) 0.25459(4) 0.53254(4) 0.01955(15) Uani 1 1 d . . . . .
O2A O 0.14551(6) 0.18693(4) 0.72612(5) 0.01954(17) Uani 0.9451(9) 1 d D . P A 1
O3A O 0.35542(6) 0.17254(5) 0.82119(6) 0.0217(2) Uani 0.9451(9) 1 d D . P A 1
O4A O 0.35863(6) 0.31672(4) 0.85096(5) 0.02170(18) Uani 0.9451(9) 1 d D . P A 1
O5A O 0.14860(6) 0.33320(4) 0.75555(5) 0.01942(17) Uani 0.9451(9) 1 d D . P A 1
C34A C 0.43260(9) 0.21595(7) 0.80088(7) 0.0244(2) Uani 0.9451(9) 1 d D . P A 1
H34A H 0.405987 0.232398 0.745224 0.029 Uiso 0.9451(9) 1 calc R U P A 1
H34B H 0.498632 0.189458 0.806142 0.029 Uiso 0.9451(9) 1 calc R U P A 1
C35A C 0.45293(9) 0.27715(7) 0.85733(7) 0.0248(2) Uani 0.9451(9) 1 d D . P A 1
H35A H 0.480802 0.259978 0.912596 0.030 Uiso 0.9451(9) 1 calc R U P A 1
H35B H 0.507077 0.307765 0.845414 0.030 Uiso 0.9451(9) 1 calc R U P A 1
C36A C 0.33513(9) 0.36450(6) 0.78600(7) 0.0231(2) Uani 0.9451(9) 1 d D . P A 1
H36A H 0.342942 0.341277 0.737372 0.028 Uiso 0.9451(9) 1 calc R U P A 1
H36B H 0.384149 0.404684 0.798138 0.028 Uiso 0.9451(9) 1 calc R U P A 1
C37A C 0.22303(10) 0.38900(6) 0.77325(7) 0.0218(2) Uani 0.9451(9) 1 d D . P A 1
H37A H 0.217177 0.413315 0.821799 0.026 Uiso 0.9451(9) 1 calc R U P A 1
H37B H 0.205543 0.422973 0.728871 0.026 Uiso 0.9451(9) 1 calc R U P A 1
C38A C 0.12983(9) 0.30670(6) 0.67613(6) 0.0209(2) Uani 0.9451(9) 1 d D . P A 1
H38A H 0.197215 0.302497 0.661936 0.025 Uiso 0.9451(9) 1 calc R U P A 1
H38B H 0.082761 0.338631 0.637692 0.025 Uiso 0.9451(9) 1 calc R U P A 1
C39A C 0.07862(10) 0.23588(6) 0.67384(8) 0.0206(3) Uani 0.9451(9) 1 d D . P A 1
H39A H 0.012073 0.240934 0.689070 0.025 Uiso 0.9451(9) 1 calc R U P A 1
H39B H 0.060737 0.217591 0.618756 0.025 Uiso 0.9451(9) 1 calc R U P A 1
C40A C 0.22308(9) 0.15601(6) 0.69345(7) 0.0210(2) Uani 0.9451(9) 1 d D . P A 1
H40A H 0.254930 0.192013 0.666715 0.025 Uiso 0.9451(9) 1 calc R U P A 1
H40B H 0.189988 0.120042 0.653717 0.025 Uiso 0.9451(9) 1 calc R U P A 1
C41A C 0.30687(11) 0.12331(6) 0.76089(7) 0.0225(2) Uani 0.9451(9) 1 d D . P A 1
H41A H 0.274588 0.085574 0.784921 0.027 Uiso 0.9451(9) 1 calc R U P A 1
H41B H 0.361682 0.102091 0.739389 0.027 Uiso 0.9451(9) 1 calc R U P A 1
O2B O 0.1722(9) 0.1566(5) 0.7470(5) 0.01954(17) Uani 0.0549(9) 1 d D . P A 2
O3B O 0.3737(7) 0.1842(7) 0.8343(10) 0.0217(2) Uani 0.0549(9) 1 d D . P A 2
O4B O 0.3312(8) 0.3273(6) 0.8267(8) 0.02170(18) Uani 0.0549(9) 1 d D . P A 2
O5B O 0.1217(8) 0.2963(6) 0.7285(4) 0.01942(17) Uani 0.0549(9) 1 d D . P A 2
C34B C 0.4529(13) 0.2374(7) 0.8458(10) 0.0244(2) Uani 0.0549(9) 1 d D . P A 2
H34C H 0.514726 0.218366 0.831115 0.029 Uiso 0.0549(9) 1 calc R U P A 2
H34D H 0.476203 0.249764 0.902991 0.029 Uiso 0.0549(9) 1 calc R U P A 2
C35B C 0.4168(12) 0.3029(9) 0.7982(11) 0.0248(2) Uani 0.0549(9) 1 d D . P A 2
H35C H 0.474214 0.337847 0.807942 0.030 Uiso 0.0549(9) 1 calc R U P A 2
H35D H 0.392639 0.292527 0.740512 0.030 Uiso 0.0549(9) 1 calc R U P A 2
C36B C 0.2661(12) 0.3772(8) 0.7755(9) 0.0231(2) Uani 0.0549(9) 1 d D . P A 2
H36C H 0.310969 0.411142 0.757290 0.028 Uiso 0.0549(9) 1 calc R U P A 2
H36D H 0.224084 0.403022 0.805136 0.028 Uiso 0.0549(9) 1 calc R U P A 2
C37B C 0.1929(13) 0.3417(9) 0.7044(9) 0.0218(2) Uani 0.0549(9) 1 d D . P A 2
H37C H 0.152376 0.377367 0.667389 0.026 Uiso 0.0549(9) 1 calc R U P A 2
H37D H 0.234889 0.314506 0.675860 0.026 Uiso 0.0549(9) 1 calc R U P A 2
C38B C 0.0688(12) 0.2481(7) 0.6679(13) 0.0209(2) Uani 0.0549(9) 1 d D . P A 2
H38C H 0.053698 0.271105 0.615241 0.025 Uiso 0.0549(9) 1 calc R U P A 2
H38D H 0.000650 0.234392 0.676886 0.025 Uiso 0.0549(9) 1 calc R U P A 2
C39B C 0.1346(13) 0.1836(9) 0.6677(8) 0.0206(3) Uani 0.0549(9) 1 d D . P A 2
H39C H 0.091464 0.147792 0.632427 0.025 Uiso 0.0549(9) 1 calc R U P A 2
H39D H 0.195220 0.195300 0.647077 0.025 Uiso 0.0549(9) 1 calc R U P A 2
C40B C 0.2571(10) 0.1078(8) 0.7558(9) 0.0210(2) Uani 0.0549(9) 1 d D . P A 2
H40C H 0.241511 0.076218 0.709159 0.025 Uiso 0.0549(9) 1 calc R U P A 2
H40D H 0.263483 0.079052 0.803937 0.025 Uiso 0.0549(9) 1 calc R U P A 2
C41B C 0.3602(14) 0.1451(9) 0.7628(10) 0.0225(2) Uani 0.0549(9) 1 d D . P A 2
H41C H 0.418751 0.111674 0.767334 0.027 Uiso 0.0549(9) 1 calc R U P A 2
H41D H 0.355169 0.176164 0.716586 0.027 Uiso 0.0549(9) 1 calc R U P A 2
O6 O 0.20966(6) 0.13076(4) 0.92756(4) 0.01888(15) Uani 1 1 d . . . . .
O7 O 0.32908(6) 0.24821(4) 0.99387(4) 0.02012(16) Uani 1 1 d . . . . .
O8 O 0.15528(6) 0.33646(4) 0.93315(4) 0.01969(15) Uani 1 1 d . . . . .
O9 O 0.03525(6) 0.21789(4) 0.86769(4) 0.01980(15) Uani 1 1 d . . . . .
C1 C 0.20557(8) 0.25245(5) 0.46369(6) 0.01536(19) Uani 1 1 d . . . . .
C2 C 0.21225(7) 0.31505(5) 0.42026(6) 0.01498(19) Uani 1 1 d . . . . .
C3 C 0.22655(8) 0.31178(5) 0.34435(6) 0.01547(19) Uani 1 1 d . . . . .
H3 H 0.229812 0.354012 0.316690 0.019 Uiso 1 1 calc R U . . .
C4 C 0.23624(8) 0.24852(5) 0.30767(6) 0.01568(19) Uani 1 1 d . . . . .
C5 C 0.23317(8) 0.18722(5) 0.35019(6) 0.01581(19) Uani 1 1 d . . . . .
H5 H 0.240026 0.143670 0.326153 0.019 Uiso 1 1 calc R U . . .
C6 C 0.22044(7) 0.18778(5) 0.42651(6) 0.01538(19) Uani 1 1 d . . . . .
C7 C 0.20112(8) 0.38308(5) 0.46210(6) 0.01627(19) Uani 1 1 d . . . . .
H7 H 0.139067 0.377025 0.483832 0.020 Uiso 1 1 calc R U . . .
C8 C 0.29583(8) 0.39913(5) 0.53353(6) 0.01687(19) Uani 1 1 d . . . . .
C9 C 0.39048(8) 0.36294(6) 0.54834(6) 0.0210(2) Uani 1 1 d . . . . .
H9 H 0.397042 0.325761 0.514098 0.025 Uiso 1 1 calc R U . . .
C10 C 0.47613(9) 0.38025(6) 0.61264(7) 0.0250(2) Uani 1 1 d . . . . .
H10 H 0.540076 0.354625 0.622002 0.030 Uiso 1 1 calc R U . . .
C11 C 0.46838(9) 0.43465(6) 0.66295(6) 0.0242(2) Uani 1 1 d . . . . .
H11 H 0.526970 0.446991 0.706292 0.029 Uiso 1 1 calc R U . . .
C12 C 0.37402(9) 0.47079(6) 0.64916(6) 0.0233(2) Uani 1 1 d . . . . .
H12 H 0.367721 0.507977 0.683478 0.028 Uiso 1 1 calc R U . . .
C13 C 0.28855(9) 0.45301(5) 0.58547(6) 0.0206(2) Uani 1 1 d . . . . .
H13 H 0.224111 0.477914 0.577141 0.025 Uiso 1 1 calc R U . . .
C14 C 0.17603(8) 0.44526(5) 0.40602(6) 0.0173(2) Uani 1 1 d . . . . .
C15 C 0.25497(9) 0.48083(5) 0.38253(6) 0.0198(2) Uani 1 1 d . . . . .
H15 H 0.326404 0.466594 0.402891 0.024 Uiso 1 1 calc R U . . .
C16 C 0.23068(10) 0.53677(6) 0.32978(6) 0.0245(2) Uani 1 1 d . . . . .
H16 H 0.285237 0.559896 0.313869 0.029 Uiso 1 1 calc R U . . .
C17 C 0.12696(10) 0.55878(6) 0.30046(7) 0.0285(3) Uani 1 1 d . . . . .
H17 H 0.110244 0.597222 0.264881 0.034 Uiso 1 1 calc R U . . .
C18 C 0.04790(10) 0.52425(6) 0.32345(7) 0.0292(3) Uani 1 1 d . . . . .
H18 H -0.023247 0.539245 0.303645 0.035 Uiso 1 1 calc R U . . .
C19 C 0.07199(9) 0.46773(6) 0.37538(7) 0.0233(2) Uani 1 1 d . . . . .
H19 H 0.016893 0.444165 0.390137 0.028 Uiso 1 1 calc R U . . .
C20 C 0.25647(9) 0.24654(6) 0.22680(6) 0.0208(2) Uani 1 1 d . . . . .
H20A H 0.215220 0.208740 0.195117 0.031 Uiso 1 1 calc R U . . .
H20B H 0.331744 0.238445 0.233203 0.031 Uiso 1 1 calc R U . . .
H20C H 0.235555 0.291149 0.199607 0.031 Uiso 1 1 calc R U . . .
C21 C 0.21907(8) 0.12195(5) 0.47554(6) 0.0174(2) Uani 1 1 d D . . . .
H21 H 0.174249 0.134644 0.511130 0.021 Uiso 0.688(19) 1 calc R U P B 1
H21A H 0.170203 0.131933 0.508870 0.021 Uiso 0.312(19) 1 calc R U P B 2
C22A C 0.3277(10) 0.1054(3) 0.5328(14) 0.0195(4) Uani 0.688(19) 1 d D . P B 1
C23A C 0.3527(4) 0.0379(2) 0.5627(3) 0.0282(9) Uani 0.688(19) 1 d D . P B 1
H23A H 0.303918 0.001038 0.544282 0.034 Uiso 0.688(19) 1 calc R U P B 1
C24A C 0.4483(5) 0.0242(2) 0.6191(3) 0.0348(10) Uani 0.688(19) 1 d D . P B 1
H24A H 0.465413 -0.022361 0.636790 0.042 Uiso 0.688(19) 1 calc R U P B 1
C25A C 0.5186(3) 0.0774(3) 0.6497(4) 0.0293(10) Uani 0.688(19) 1 d D . P B 1
H25A H 0.583375 0.067818 0.688588 0.035 Uiso 0.688(19) 1 calc R U P B 1
C26A C 0.4932(7) 0.1452(3) 0.6228(9) 0.0243(6) Uani 0.688(19) 1 d D . P B 1
H26A H 0.540842 0.182201 0.643372 0.029 Uiso 0.688(19) 1 calc R U P B 1
C27A C 0.3983(6) 0.1589(2) 0.5661(7) 0.0194(9) Uani 0.688(19) 1 d D . P B 1
H27A H 0.381121 0.205694 0.549452 0.023 Uiso 0.688(19) 1 calc R U P B 1
C22B C 0.327(2) 0.1051(7) 0.534(3) 0.0195(4) Uani 0.312(19) 1 d D . P B 2
C23B C 0.3687(7) 0.0378(6) 0.5496(6) 0.0282(9) Uani 0.312(19) 1 d D . P B 2
H23B H 0.329796 -0.000980 0.522682 0.034 Uiso 0.312(19) 1 calc R U P B 2
C24B C 0.4670(8) 0.0269(5) 0.6040(6) 0.0348(10) Uani 0.312(19) 1 d D . P B 2
H24B H 0.491818 -0.019312 0.616759 0.042 Uiso 0.312(19) 1 calc R U P B 2
C25B C 0.5287(7) 0.0827(7) 0.6397(8) 0.0293(10) Uani 0.312(19) 1 d D . P B 2
H25B H 0.597092 0.075159 0.674610 0.035 Uiso 0.312(19) 1 calc R U P B 2
C26B C 0.4891(17) 0.1500(5) 0.624(2) 0.0243(6) Uani 0.312(19) 1 d D . P B 2
H26B H 0.529101 0.188619 0.649817 0.029 Uiso 0.312(19) 1 calc R U P B 2
C27B C 0.3911(14) 0.1609(5) 0.5695(17) 0.0194(9) Uani 0.312(19) 1 d D . P B 2
H27B H 0.367314 0.207340 0.556212 0.023 Uiso 0.312(19) 1 calc R U P B 2
C28A C 0.1625(8) 0.0604(7) 0.4274(11) 0.0189(6) Uani 0.640(17) 1 d D . P B 1
C29A C 0.2081(6) 0.0193(5) 0.3796(7) 0.0209(6) Uani 0.640(17) 1 d D . P B 1
H29A H 0.277756 0.029161 0.377261 0.025 Uiso 0.640(17) 1 calc R U P B 1
C30A C 0.1523(6) -0.0360(3) 0.3355(4) 0.0248(8) Uani 0.640(17) 1 d D . P B 1
H30A H 0.184006 -0.063387 0.303059 0.030 Uiso 0.640(17) 1 calc R U P B 1
C31A C 0.0509(6) -0.0513(2) 0.3386(3) 0.0280(11) Uani 0.640(17) 1 d D . P B 1
H31A H 0.012932 -0.088900 0.308334 0.034 Uiso 0.640(17) 1 calc R U P B 1
C32A C 0.0053(5) -0.0116(3) 0.3859(4) 0.0292(8) Uani 0.640(17) 1 d D . P B 1
H32A H -0.064306 -0.021847 0.388251 0.035 Uiso 0.640(17) 1 calc R U P B 1
C33A C 0.0608(6) 0.0435(4) 0.4303(5) 0.0246(7) Uani 0.640(17) 1 d D . P B 1
H33A H 0.028865 0.070123 0.463234 0.029 Uiso 0.640(17) 1 calc R U P B 1
C28B C 0.1729(14) 0.0593(13) 0.424(2) 0.0189(6) Uani 0.360(17) 1 d D . P B 2
C29B C 0.2277(9) 0.0208(9) 0.3803(13) 0.0209(6) Uani 0.360(17) 1 d D . P B 2
H29B H 0.298619 0.032524 0.383177 0.025 Uiso 0.360(17) 1 calc R U P B 2
C30B C 0.1790(7) -0.0348(6) 0.3325(7) 0.0248(8) Uani 0.360(17) 1 d D . P B 2
H30B H 0.215869 -0.059326 0.301327 0.030 Uiso 0.360(17) 1 calc R U P B 2
C31B C 0.0772(8) -0.0545(4) 0.3303(6) 0.0280(11) Uani 0.360(17) 1 d D . P B 2
H31B H 0.045123 -0.093298 0.299051 0.034 Uiso 0.360(17) 1 calc R U P B 2
C32B C 0.0228(7) -0.0175(6) 0.3739(8) 0.0292(8) Uani 0.360(17) 1 d D . P B 2
H32B H -0.046562 -0.031342 0.373366 0.035 Uiso 0.360(17) 1 calc R U P B 2
C33B C 0.0692(11) 0.0401(7) 0.4186(10) 0.0246(7) Uani 0.360(17) 1 d D . P B 2
H33B H 0.029460 0.066851 0.445830 0.029 Uiso 0.360(17) 1 calc R U P B 2
C42 C 0.32189(9) 0.19057(6) 1.04329(6) 0.0227(2) Uani 1 1 d . . . . .
H42A H 0.262271 0.197181 1.066691 0.027 Uiso 1 1 calc R U . . .
H42B H 0.387750 0.186074 1.087140 0.027 Uiso 1 1 calc R U . . .
C43 C 0.30457(9) 0.12596(6) 0.99159(6) 0.0213(2) Uani 1 1 d . . . . .
H43A H 0.365427 0.119540 0.969509 0.026 Uiso 1 1 calc R U . . .
H43B H 0.300536 0.084625 1.024576 0.026 Uiso 1 1 calc R U . . .
C44 C 0.11531(9) 0.11948(6) 0.95057(6) 0.0212(2) Uani 1 1 d . . . . .
H44A H 0.117839 0.145558 0.999942 0.025 Uiso 1 1 calc R U . . .
H44B H 0.106489 0.069248 0.960240 0.025 Uiso 1 1 calc R U . . .
C45 C 0.02518(9) 0.14531(6) 0.88268(7) 0.0225(2) Uani 1 1 d . . . . .
H45A H 0.023498 0.118426 0.833999 0.027 Uiso 1 1 calc R U . . .
H45B H -0.042340 0.137200 0.895636 0.027 Uiso 1 1 calc R U . . .
C46 C 0.00219(8) 0.26209(6) 0.92213(6) 0.0195(2) Uani 1 1 d . . . . .
H46A H 0.031306 0.244999 0.977308 0.023 Uiso 1 1 calc R U . . .
H46B H -0.075777 0.262440 0.909525 0.023 Uiso 1 1 calc R U . . .
C47 C 0.04258(8) 0.33440(6) 0.91394(6) 0.0208(2) Uani 1 1 d . . . . .
H47A H 0.012521 0.350798 0.858575 0.025 Uiso 1 1 calc R U . . .
H47B H 0.018491 0.366545 0.949630 0.025 Uiso 1 1 calc R U . . .
C48 C 0.20589(9) 0.33505(6) 1.01657(6) 0.0219(2) Uani 1 1 d . . . . .
H48A H 0.170942 0.300664 1.043085 0.026 Uiso 1 1 calc R U . . .
H48B H 0.201715 0.381543 1.040180 0.026 Uiso 1 1 calc R U . . .
C49 C 0.31981(9) 0.31488(6) 1.02765(7) 0.0222(2) Uani 1 1 d . . . . .
H49A H 0.354255 0.350500 1.002328 0.027 Uiso 1 1 calc R U . . .
H49B H 0.357000 0.313955 1.085215 0.027 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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
_geom_angle_publ_flag
O2A Na1 O3A 69.66(3) . . ?
O2A Na1 O5A 70.65(3) . . ?
O2A Na1 O6 92.82(3) . . ?
O2A Na1 O7 154.76(3) . . ?
O2A Na1 O8 135.62(3) . . ?
O2A Na1 O9 82.97(3) . . ?
O3A Na1 O8 151.75(3) . . ?
O4A Na1 O2A 108.03(3) . . ?
O4A Na1 O3A 69.94(3) . . ?
O4A Na1 O5A 70.57(3) . . ?
O4A Na1 O6 132.00(3) . . ?
O4A Na1 O7 74.40(3) . . ?
O4A Na1 O8 87.20(3) . . ?
O4A Na1 O9 153.47(3) . . ?
O5A Na1 O3A 109.61(3) . . ?
O5A Na1 O8 76.25(3) . . ?
O2B Na1 O3B 66.9(4) . . ?
O2B Na1 O5B 68.0(4) . . ?
O2B Na1 O6 78.1(3) . . ?
O2B Na1 O8 149.1(3) . . ?
O2B Na1 O9 85.7(3) . . ?
O3B Na1 O8 143.4(3) . . ?
O4B Na1 O2B 107.6(5) . . ?
O4B Na1 O3B 69.5(5) . . ?
O4B Na1 O5B 72.2(4) . . ?
O4B Na1 O6 143.8(3) . . ?
O4B Na1 O7 85.4(3) . . ?
O4B Na1 O8 86.0(3) . . ?
O4B Na1 O9 145.4(3) . . ?
O5B Na1 O3B 105.7(5) . . ?
O5B Na1 O8 91.3(3) . . ?
O6 Na1 O3A 78.33(3) . . ?
O6 Na1 O5A 156.50(3) . . ?
O6 Na1 O3B 81.0(4) . . ?
O6 Na1 O5B 138.3(3) . . ?
O6 Na1 O8 107.59(3) . . ?
O6 Na1 O9 69.24(3) . . ?
O7 Na1 O3A 88.57(3) . . ?
O7 Na1 O5A 131.05(3) . . ?
O7 Na1 O2B 138.1(3) . . ?
O7 Na1 O3B 82.1(4) . . ?
O7 Na1 O5B 151.2(3) . . ?
O7 Na1 O6 69.63(3) . . ?
O7 Na1 O8 68.86(3) . . ?
O7 Na1 O9 106.11(3) . . ?
O9 Na1 O3A 136.14(3) . . ?
O9 Na1 O5A 91.64(3) . . ?
O9 Na1 O3B 143.2(3) . . ?
O9 Na1 O5B 84.4(3) . . ?
O9 Na1 O8 69.09(3) . . ?
C39A O2A Na1 108.83(7) . . ?
C39A O2A C40A 113.51(9) . . ?
C40A O2A Na1 115.22(6) . . ?
C34A O3A Na1 112.64(7) . . ?
C41A O3A Na1 108.75(7) . . ?
C41A O3A C34A 113.86(10) . . ?
C35A O4A Na1 110.77(7) . . ?
C36A O4A Na1 114.86(7) . . ?
C36A O4A C35A 113.20(9) . . ?
C37A O5A Na1 107.08(6) . . ?
C37A O5A C38A 113.53(8) . . ?
C38A O5A Na1 111.81(6) . . ?
O3A C34A H34A 110.2 . . ?
O3A C34A H34B 110.2 . . ?
O3A C34A C35A 107.38(9) . . ?
H34A C34A H34B 108.5 . . ?
C35A C34A H34A 110.2 . . ?
C35A C34A H34B 110.2 . . ?
O4A C35A C34A 111.56(9) . . ?
O4A C35A H35A 109.3 . . ?
O4A C35A H35B 109.3 . . ?
C34A C35A H35A 109.3 . . ?
C34A C35A H35B 109.3 . . ?
H35A C35A H35B 108.0 . . ?
O4A C36A H36A 110.1 . . ?
O4A C36A H36B 110.1 . . ?
O4A C36A C37A 107.79(9) . . ?
H36A C36A H36B 108.5 . . ?
C37A C36A H36A 110.1 . . ?
C37A C36A H36B 110.1 . . ?
O5A C37A C36A 112.71(10) . . ?
O5A C37A H37A 109.1 . . ?
O5A C37A H37B 109.1 . . ?
C36A C37A H37A 109.1 . . ?
C36A C37A H37B 109.1 . . ?
H37A C37A H37B 107.8 . . ?
O5A C38A H38A 110.2 . . ?
O5A C38A H38B 110.2 . . ?
O5A C38A C39A 107.43(10) . . ?
H38A C38A H38B 108.5 . . ?
C39A C38A H38A 110.2 . . ?
C39A C38A H38B 110.2 . . ?
O2A C39A C38A 112.35(9) . . ?
O2A C39A H39A 109.1 . . ?
O2A C39A H39B 109.1 . . ?
C38A C39A H39A 109.1 . . ?
C38A C39A H39B 109.1 . . ?
H39A C39A H39B 107.9 . . ?
O2A C40A H40A 110.1 . . ?
O2A C40A H40B 110.1 . . ?
O2A C40A C41A 108.01(9) . . ?
H40A C40A H40B 108.4 . . ?
C41A C40A H40A 110.1 . . ?
C41A C40A H40B 110.1 . . ?
O3A C41A C40A 112.56(10) . . ?
O3A C41A H41A 109.1 . . ?
O3A C41A H41B 109.1 . . ?
C40A C41A H41A 109.1 . . ?
C40A C41A H41B 109.1 . . ?
H41A C41A H41B 107.8 . . ?
C39B O2B Na1 117.4(9) . . ?
C39B O2B C40B 112.9(3) . . ?
C40B O2B Na1 110.1(9) . . ?
C34B O3B Na1 106.2(10) . . ?
C41B O3B Na1 117.6(10) . . ?
C41B O3B C34B 113.9(4) . . ?
C35B O4B Na1 117.6(10) . . ?
C36B O4B Na1 106.7(10) . . ?
C36B O4B C35B 113.3(4) . . ?
C37B O5B Na1 109.1(8) . . ?
C37B O5B C38B 113.6(4) . . ?
C38B O5B Na1 114.3(12) . . ?
O3B C34B H34C 108.7 . . ?
O3B C34B H34D 108.7 . . ?
O3B C34B C35B 114.1(14) . . ?
H34C C34B H34D 107.6 . . ?
C35B C34B H34C 108.7 . . ?
C35B C34B H34D 108.7 . . ?
O4B C35B C34B 103.8(13) . . ?
O4B C35B H35C 111.0 . . ?
O4B C35B H35D 111.0 . . ?
C34B C35B H35C 111.0 . . ?
C34B C35B H35D 111.0 . . ?
H35C C35B H35D 109.0 . . ?
O4B C36B H36C 109.5 . . ?
O4B C36B H36D 109.5 . . ?
O4B C36B C37B 110.6(13) . . ?
H36C C36B H36D 108.1 . . ?
C37B C36B H36C 109.5 . . ?
C37B C36B H36D 109.5 . . ?
O5B C37B C36B 110.8(13) . . ?
O5B C37B H37C 109.5 . . ?
O5B C37B H37D 109.5 . . ?
C36B C37B H37C 109.5 . . ?
C36B C37B H37D 109.5 . . ?
H37C C37B H37D 108.1 . . ?
O5B C38B H38C 109.3 . . ?
O5B C38B H38D 109.3 . . ?
O5B C38B C39B 111.6(15) . . ?
H38C C38B H38D 108.0 . . ?
C39B C38B H38C 109.3 . . ?
C39B C38B H38D 109.3 . . ?
O2B C39B C38B 109.8(15) . . ?
O2B C39B H39C 109.7 . . ?
O2B C39B H39D 109.7 . . ?
C38B C39B H39C 109.7 . . ?
C38B C39B H39D 109.7 . . ?
H39C C39B H39D 108.2 . . ?
O2B C40B H40C 109.4 . . ?
O2B C40B H40D 109.4 . . ?
O2B C40B C41B 111.0(14) . . ?
H40C C40B H40D 108.0 . . ?
C41B C40B H40C 109.4 . . ?
C41B C40B H40D 109.4 . . ?
O3B C41B C40B 102.2(13) . . ?
O3B C41B H41C 111.3 . . ?
O3B C41B H41D 111.3 . . ?
C40B C41B H41C 111.3 . . ?
C40B C41B H41D 111.3 . . ?
H41C C41B H41D 109.2 . . ?
C43 O6 Na1 107.96(6) . . ?
C44 O6 Na1 114.80(6) . . ?
C44 O6 C43 114.29(8) . . ?
C42 O7 Na1 115.08(6) . . ?
C42 O7 C49 114.60(8) . . ?
C49 O7 Na1 110.69(6) . . ?
C47 O8 Na1 108.19(6) . . ?
C48 O8 Na1 113.77(6) . . ?
C48 O8 C47 113.61(8) . . ?
C45 O9 Na1 109.27(6) . . ?
C45 O9 C46 113.19(8) . . ?
C46 O9 Na1 114.86(6) . . ?
O1 C1 C2 121.41(9) . . ?
O1 C1 C6 122.16(9) . . ?
C2 C1 C6 116.42(9) . . ?
C1 C2 C7 115.68(8) . . ?
C3 C2 C1 120.72(9) . . ?
C3 C2 C7 123.59(9) . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.10(9) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 117.83(9) . . ?
C3 C4 C20 121.00(9) . . ?
C5 C4 C20 121.05(9) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.23(9) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C21 115.69(8) . . ?
C5 C6 C1 120.56(9) . . ?
C5 C6 C21 123.73(9) . . ?
C2 C7 H7 106.3 . . ?
C2 C7 C8 113.46(8) . . ?
C8 C7 H7 106.3 . . ?
C14 C7 C2 113.22(8) . . ?
C14 C7 H7 106.3 . . ?
C14 C7 C8 110.53(8) . . ?
C9 C8 C7 122.63(9) . . ?
C9 C8 C13 117.95(10) . . ?
C13 C8 C7 119.41(9) . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.12(10) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.31(11) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.10(10) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.43(10) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 H13 119.5 . . ?
C12 C13 C8 121.07(10) . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C7 121.68(9) . . ?
C19 C14 C7 120.30(9) . . ?
C19 C14 C15 118.01(10) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.12(10) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.08(11) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.48(10) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.46(11) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.84(11) . . ?
C18 C19 H19 119.6 . . ?
C4 C20 H20A 109.5 . . ?
C4 C20 H20B 109.5 . . ?
C4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C6 C21 H21 104.4 . . ?
C6 C21 H21A 106.2 . . ?
C6 C21 C22A 112.5(7) . . ?
C6 C21 C22B 113.2(15) . . ?
C22A C21 H21 104.4 . . ?
C22B C21 H21A 106.2 . . ?
C28A C21 C6 114.3(9) . . ?
C28A C21 H21 104.4 . . ?
C28A C21 C22A 115.3(8) . . ?
C28B C21 C6 112.6(15) . . ?
C28B C21 H21A 106.2 . . ?
C28B C21 C22B 111.8(16) . . ?
C23A C22A C21 121.0(6) . . ?
C27A C22A C21 120.9(4) . . ?
C27A C22A C23A 117.5(3) . . ?
C22A C23A H23A 119.6 . . ?
C24A C23A C22A 120.82(16) . . ?
C24A C23A H23A 119.6 . . ?
C23A C24A H24A 119.6 . . ?
C25A C24A C23A 120.80(14) . . ?
C25A C24A H24A 119.6 . . ?
C24A C25A H25A 120.5 . . ?
C24A C25A C26A 119.05(14) . . ?
C26A C25A H25A 120.5 . . ?
C25A C26A H26A 119.9 . . ?
C27A C26A C25A 120.3(2) . . ?
C27A C26A H26A 119.9 . . ?
C22A C27A H27A 119.3 . . ?
C26A C27A C22A 121.4(2) . . ?
C26A C27A H27A 119.3 . . ?
C23B C22B C21 124.4(10) . . ?
C27B C22B C21 117.9(9) . . ?
C27B C22B C23B 117.4(4) . . ?
C22B C23B H23B 119.6 . . ?
C24B C23B C22B 120.8(3) . . ?
C24B C23B H23B 119.6 . . ?
C23B C24B H24B 119.6 . . ?
C25B C24B C23B 120.8(2) . . ?
C25B C24B H24B 119.6 . . ?
C24B C25B H25B 120.5 . . ?
C24B C25B C26B 119.0(2) . . ?
C26B C25B H25B 120.5 . . ?
C25B C26B H26B 119.9 . . ?
C27B C26B C25B 120.3(3) . . ?
C27B C26B H26B 119.9 . . ?
C22B C27B H27B 119.3 . . ?
C26B C27B C22B 121.4(2) . . ?
C26B C27B H27B 119.3 . . ?
C29A C28A C21 122.7(5) . . ?
C33A C28A C21 119.3(4) . . ?
C33A C28A C29A 118.00(13) . . ?
C28A C29A H29A 119.7 . . ?
C30A C29A C28A 120.63(15) . . ?
C30A C29A H29A 119.7 . . ?
C29A C30A H30A 119.8 . . ?
C31A C30A C29A 120.37(15) . . ?
C31A C30A H30A 119.8 . . ?
C30A C31A H31A 120.2 . . ?
C32A C31A C30A 119.58(14) . . ?
C32A C31A H31A 120.2 . . ?
C31A C32A H32A 119.9 . . ?
C31A C32A C33A 120.24(15) . . ?
C33A C32A H32A 119.9 . . ?
C28A C33A H33A 119.4 . . ?
C32A C33A C28A 121.16(15) . . ?
C32A C33A H33A 119.4 . . ?
C29B C28B C21 123.9(8) . . ?
C33B C28B C21 118.2(8) . . ?
C33B C28B C29B 117.92(19) . . ?
C28B C29B H29B 119.7 . . ?
C30B C29B C28B 120.6(2) . . ?
C30B C29B H29B 119.7 . . ?
C29B C30B H30B 119.8 . . ?
C31B C30B C29B 120.4(2) . . ?
C31B C30B H30B 119.8 . . ?
C30B C31B H31B 120.2 . . ?
C32B C31B C30B 119.58(19) . . ?
C32B C31B H31B 120.2 . . ?
C31B C32B H32B 119.9 . . ?
C31B C32B C33B 120.2(2) . . ?
C33B C32B H32B 119.9 . . ?
C28B C33B C32B 121.2(2) . . ?
C28B C33B H33B 119.4 . . ?
C32B C33B H33B 119.4 . . ?
O7 C42 H42A 110.3 . . ?
O7 C42 H42B 110.3 . . ?
O7 C42 C43 107.29(8) . . ?
H42A C42 H42B 108.5 . . ?
C43 C42 H42A 110.3 . . ?
C43 C42 H42B 110.3 . . ?
O6 C43 C42 111.65(8) . . ?
O6 C43 H43A 109.3 . . ?
O6 C43 H43B 109.3 . . ?
C42 C43 H43A 109.3 . . ?
C42 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
O6 C44 H44A 110.4 . . ?
O6 C44 H44B 110.4 . . ?
O6 C44 C45 106.64(8) . . ?
H44A C44 H44B 108.6 . . ?
C45 C44 H44A 110.4 . . ?
C45 C44 H44B 110.4 . . ?
O9 C45 C44 111.72(8) . . ?
O9 C45 H45A 109.3 . . ?
O9 C45 H45B 109.3 . . ?
C44 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
H45A C45 H45B 107.9 . . ?
O9 C46 H46A 110.2 . . ?
O9 C46 H46B 110.2 . . ?
O9 C46 C47 107.51(8) . . ?
H46A C46 H46B 108.5 . . ?
C47 C46 H46A 110.2 . . ?
C47 C46 H46B 110.2 . . ?
O8 C47 C46 112.02(8) . . ?
O8 C47 H47A 109.2 . . ?
O8 C47 H47B 109.2 . . ?
C46 C47 H47A 109.2 . . ?
C46 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
O8 C48 H48A 110.2 . . ?
O8 C48 H48B 110.2 . . ?
O8 C48 C49 107.61(9) . . ?
H48A C48 H48B 108.5 . . ?
C49 C48 H48A 110.2 . . ?
C49 C48 H48B 110.2 . . ?
O7 C49 C48 111.86(9) . . ?
O7 C49 H49A 109.2 . . ?
O7 C49 H49B 109.2 . . ?
C48 C49 H49A 109.2 . . ?
C48 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
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
Na1 O2A 2.4457(9) . ?
Na1 O3A 2.4902(9) . ?
Na1 O4A 2.4118(9) . ?
Na1 O5A 2.4806(9) . ?
Na1 O2B 2.456(3) . ?
Na1 O3B 2.490(3) . ?
Na1 O4B 2.410(3) . ?
Na1 O5B 2.477(3) . ?
Na1 O6 2.4609(8) . ?
Na1 O7 2.4552(8) . ?
Na1 O8 2.5124(8) . ?
Na1 O9 2.4672(8) . ?
O1 C1 1.2846(12) . ?
O2A C39A 1.4305(14) . ?
O2A C40A 1.4311(13) . ?
O3A C34A 1.4336(14) . ?
O3A C41A 1.4273(15) . ?
O4A C35A 1.4343(14) . ?
O4A C36A 1.4247(14) . ?
O5A C37A 1.4263(14) . ?
O5A C38A 1.4343(13) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C34A C35A 1.5084(18) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C36A C37A 1.5076(16) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C38A C39A 1.5117(17) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C40A C41A 1.5104(16) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
O2B C39B 1.434(3) . ?
O2B C40B 1.434(3) . ?
O3B C34B 1.433(3) . ?
O3B C41B 1.426(3) . ?
O4B C35B 1.433(3) . ?
O4B C36B 1.423(3) . ?
O5B C37B 1.426(3) . ?
O5B C38B 1.433(3) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C34B C35B 1.508(4) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C36B C37B 1.508(3) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C38B C39B 1.511(4) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C40B C41B 1.511(3) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
O6 C43 1.4321(12) . ?
O6 C44 1.4263(13) . ?
O7 C42 1.4219(13) . ?
O7 C49 1.4272(13) . ?
O8 C47 1.4305(12) . ?
O8 C48 1.4262(12) . ?
O9 C45 1.4286(13) . ?
O9 C46 1.4296(12) . ?
C1 C2 1.4358(14) . ?
C1 C6 1.4381(14) . ?
C2 C3 1.3929(14) . ?
C2 C7 1.5221(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.3940(14) . ?
C4 C5 1.3969(14) . ?
C4 C20 1.5105(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.3905(14) . ?
C6 C21 1.5283(13) . ?
C7 H7 1.0000 . ?
C7 C8 1.5326(14) . ?
C7 C14 1.5202(14) . ?
C8 C9 1.3881(15) . ?
C8 C13 1.3961(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.3947(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.3862(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.3856(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.3893(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.3982(15) . ?
C14 C19 1.3953(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.3925(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.3865(17) . ?
C17 H17 0.9500 . ?
C17 C18 1.3852(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.3926(16) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 H21A 1.0000 . ?
C21 C22A 1.5359(17) . ?
C21 C22B 1.537(3) . ?
C21 C28A 1.5203(18) . ?
C21 C28B 1.522(2) . ?
C22A C23A 1.400(6) . ?
C22A C27A 1.399(2) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.394(2) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.383(2) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.390(4) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.389(2) . ?
C27A H27A 0.9500 . ?
C22B C23B 1.400(7) . ?
C22B C27B 1.400(3) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.394(3) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.383(3) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.390(4) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.390(2) . ?
C27B H27B 0.9500 . ?
C28A C29A 1.3993(19) . ?
C28A C33A 1.393(2) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.3956(19) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.385(2) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.379(3) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.393(2) . ?
C33A H33A 0.9500 . ?
C28B C29B 1.400(2) . ?
C28B C33B 1.393(3) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.396(2) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.384(3) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.379(3) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.393(3) . ?
C33B H33B 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.5128(15) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.5114(15) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.5058(15) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.5107(15) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Na1 O2A C39A C38A 48.74(12) . . . . ?
Na1 O2A C40A C41A 36.91(11) . . . . ?
Na1 O3A C34A C35A 39.47(11) . . . . ?
Na1 O3A C41A C40A 48.34(11) . . . . ?
Na1 O4A C35A C34A 49.18(11) . . . . ?
Na1 O4A C36A C37A 37.46(11) . . . . ?
Na1 O5A C37A C36A 49.16(10) . . . . ?
Na1 O5A C38A C39A 41.35(10) . . . . ?
Na1 O2B C39B C38B -34.2(16) . . . . ?
Na1 O2B C40B C41B -54.8(12) . . . . ?
Na1 O3B C34B C35B -51.8(13) . . . . ?
Na1 O3B C41B C40B -40.9(15) . . . . ?
Na1 O4B C35B C34B -38.0(15) . . . . ?
Na1 O4B C36B C37B -53.7(12) . . . . ?
Na1 O5B C37B C36B -36.2(16) . . . . ?
Na1 O5B C38B C39B -41.1(15) . . . . ?
Na1 O6 C43 C42 52.53(9) . . . . ?
Na1 O6 C44 C45 39.49(9) . . . . ?
Na1 O7 C42 C43 35.46(10) . . . . ?
Na1 O7 C49 C48 49.64(10) . . . . ?
Na1 O8 C47 C46 50.09(9) . . . . ?
Na1 O8 C48 C49 38.19(10) . . . . ?
Na1 O9 C45 C44 49.90(9) . . . . ?
Na1 O9 C46 C47 39.02(9) . . . . ?
O1 C1 C2 C3 -177.46(9) . . . . ?
O1 C1 C2 C7 1.67(14) . . . . ?
O1 C1 C6 C5 176.65(9) . . . . ?
O1 C1 C6 C21 -2.30(14) . . . . ?
O2A C40A C41A O3A -58.16(13) . . . . ?
O3A C34A C35A O4A -60.02(12) . . . . ?
O4A C36A C37A O5A -59.75(12) . . . . ?
O5A C38A C39A O2A -62.27(13) . . . . ?
C34A O3A C41A C40A -78.14(12) . . . . ?
C35A O4A C36A C37A 166.05(9) . . . . ?
C36A O4A C35A C34A -81.48(12) . . . . ?
C37A O5A C38A C39A 162.64(9) . . . . ?
C38A O5A C37A C36A -74.75(12) . . . . ?
C39A O2A C40A C41A 163.35(9) . . . . ?
C40A O2A C39A C38A -80.99(13) . . . . ?
C41A O3A C34A C35A 163.88(9) . . . . ?
O2B C40B C41B O3B 62.6(15) . . . . ?
O3B C34B C35B O4B 61.0(17) . . . . ?
O4B C36B C37B O5B 63.6(17) . . . . ?
O5B C38B C39B O2B 49.1(19) . . . . ?
C34B O3B C41B C40B -166.0(13) . . . . ?
C35B O4B C36B C37B 77.4(19) . . . . ?
C36B O4B C35B C34B -163.4(13) . . . . ?
C37B O5B C38B C39B 85(2) . . . . ?
C38B O5B C37B C36B -164.9(13) . . . . ?
C39B O2B C40B C41B 78.6(17) . . . . ?
C40B O2B C39B C38B -164.0(13) . . . . ?
C41B O3B C34B C35B 79(2) . . . . ?
O6 C44 C45 O9 -60.52(11) . . . . ?
O7 C42 C43 O6 -60.01(11) . . . . ?
O8 C48 C49 O7 -59.46(11) . . . . ?
O9 C46 C47 O8 -60.98(11) . . . . ?
C1 C2 C3 C4 -0.79(15) . . . . ?
C1 C2 C7 C8 70.19(11) . . . . ?
C1 C2 C7 C14 -162.78(9) . . . . ?
C1 C6 C21 C22A -85.6(11) . . . . ?
C1 C6 C21 C22B -85(2) . . . . ?
C1 C6 C21 C28A 140.5(4) . . . . ?
C1 C6 C21 C28B 147.0(7) . . . . ?
C2 C1 C6 C5 -4.27(14) . . . . ?
C2 C1 C6 C21 176.78(8) . . . . ?
C2 C3 C4 C5 -1.18(15) . . . . ?
C2 C3 C4 C20 -177.29(9) . . . . ?
C2 C7 C8 C9 12.36(14) . . . . ?
C2 C7 C8 C13 -168.89(9) . . . . ?
C2 C7 C14 C15 -81.95(12) . . . . ?
C2 C7 C14 C19 96.99(11) . . . . ?
C3 C2 C7 C8 -110.70(10) . . . . ?
C3 C2 C7 C14 16.33(13) . . . . ?
C3 C4 C5 C6 0.32(15) . . . . ?
C4 C5 C6 C1 2.50(15) . . . . ?
C4 C5 C6 C21 -178.64(9) . . . . ?
C5 C6 C21 C22A 95.5(11) . . . . ?
C5 C6 C21 C22B 96(2) . . . . ?
C5 C6 C21 C28A -38.4(4) . . . . ?
C5 C6 C21 C28B -31.9(7) . . . . ?
C6 C1 C2 C3 3.44(14) . . . . ?
C6 C1 C2 C7 -177.42(8) . . . . ?
C6 C21 C22A C23A -158.5(18) . . . . ?
C6 C21 C22A C27A 31(3) . . . . ?
C6 C21 C22B C23B -140(4) . . . . ?
C6 C21 C22B C27B 35(6) . . . . ?
C6 C21 C28A C29A 77.5(19) . . . . ?
C6 C21 C28A C33A -102.5(16) . . . . ?
C6 C21 C28B C29B 77(4) . . . . ?
C6 C21 C28B C33B -101(3) . . . . ?
C7 C2 C3 C4 -179.85(9) . . . . ?
C7 C8 C9 C10 178.13(10) . . . . ?
C7 C8 C13 C12 -177.59(9) . . . . ?
C7 C14 C15 C16 178.61(9) . . . . ?
C7 C14 C19 C18 -179.47(10) . . . . ?
C8 C7 C14 C15 46.61(12) . . . . ?
C8 C7 C14 C19 -134.45(10) . . . . ?
C8 C9 C10 C11 -0.46(17) . . . . ?
C9 C8 C13 C12 1.22(15) . . . . ?
C9 C10 C11 C12 0.98(17) . . . . ?
C10 C11 C12 C13 -0.40(16) . . . . ?
C11 C12 C13 C8 -0.72(16) . . . . ?
C13 C8 C9 C10 -0.63(16) . . . . ?
C14 C7 C8 C9 -116.06(10) . . . . ?
C14 C7 C8 C13 62.69(12) . . . . ?
C14 C15 C16 C17 0.92(16) . . . . ?
C15 C14 C19 C18 -0.49(16) . . . . ?
C15 C16 C17 C18 -0.63(17) . . . . ?
C16 C17 C18 C19 -0.21(17) . . . . ?
C17 C18 C19 C14 0.78(17) . . . . ?
C19 C14 C15 C16 -0.36(15) . . . . ?
C20 C4 C5 C6 176.43(9) . . . . ?
C21 C22A C23A C24A -175.3(14) . . . . ?
C21 C22A C27A C26A 174.7(19) . . . . ?
C21 C22B C23B C24B -180(3) . . . . ?
C21 C22B C27B C26B 179(4) . . . . ?
C21 C28A C29A C30A -178.9(13) . . . . ?
C21 C28A C33A C32A 178.7(11) . . . . ?
C21 C28B C29B C30B -178(2) . . . . ?
C21 C28B C33B C32B -179(2) . . . . ?
C22A C21 C28A C29A -55(2) . . . . ?
C22A C21 C28A C33A 124.9(19) . . . . ?
C22A C23A C24A C25A 3.0(16) . . . . ?
C23A C22A C27A C26A 4(3) . . . . ?
C23A C24A C25A C26A -0.6(11) . . . . ?
C24A C25A C26A C27A 0(2) . . . . ?
C25A C26A C27A C22A -2(3) . . . . ?
C27A C22A C23A C24A -5(3) . . . . ?
C22B C21 C28B C29B -52(5) . . . . ?
C22B C21 C28B C33B 130(4) . . . . ?
C22B C23B C24B C25B -5(4) . . . . ?
C23B C22B C27B C26B -6(7) . . . . ?
C23B C24B C25B C26B 3(3) . . . . ?
C24B C25B C26B C27B -3(5) . . . . ?
C25B C26B C27B C22B 5(6) . . . . ?
C27B C22B C23B C24B 6(7) . . . . ?
C28A C21 C22A C23A -25(3) . . . . ?
C28A C21 C22A C27A 164.6(19) . . . . ?
C28A C29A C30A C31A -0.3(19) . . . . ?
C29A C28A C33A C32A -1(2) . . . . ?
C29A C30A C31A C32A -0.2(12) . . . . ?
C30A C31A C32A C33A 0.0(12) . . . . ?
C31A C32A C33A C28A 0.8(17) . . . . ?
C33A C28A C29A C30A 1(3) . . . . ?
C28B C21 C22B C23B -12(6) . . . . ?
C28B C21 C22B C27B 163(4) . . . . ?
C28B C29B C30B C31B -3(4) . . . . ?
C29B C28B C33B C32B 3(5) . . . . ?
C29B C30B C31B C32B 2(2) . . . . ?
C30B C31B C32B C33B 1(2) . . . . ?
C31B C32B C33B C28B -4(3) . . . . ?
C33B C28B C29B C30B 0(5) . . . . ?
C42 O7 C49 C48 -82.52(11) . . . . ?
C43 O6 C44 C45 165.02(8) . . . . ?
C44 O6 C43 C42 -76.52(11) . . . . ?
C45 O9 C46 C47 165.48(8) . . . . ?
C46 O9 C45 C44 -79.46(10) . . . . ?
C47 O8 C48 C49 162.58(8) . . . . ?
C48 O8 C47 C46 -77.25(11) . . . . ?
C49 O7 C42 C43 165.50(8) . . . . ?
