# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

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

data_Mg
_database_code_depnum_ccdc_archive 'CCDC 2151275'
loop_
_audit_author_name
_audit_author_address
'Kazuaki Ishihara'
;Nagoya University
Japan
;
_audit_update_record             
;
2022-02-17 deposited with the CCDC.	2022-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H108 Mg2 O6'
_chemical_formula_sum            'C70 H108 Mg2 O6'
_chemical_formula_weight         1094.18

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'
Mg Mg 0.0486 0.0363 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.2490(5)
_cell_length_b                   10.6440(3)
_cell_length_c                   19.0878(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.071(3)
_cell_angle_gamma                90
_cell_volume                     3282.80(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    10589
_cell_measurement_theta_min      2.2780
_cell_measurement_theta_max      30.6970

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_T_min  0.82689
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_reflns_number            32498
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.146
_diffrn_reflns_theta_max         30.834
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.796
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.796
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.796
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8210
_reflns_number_gt                6084
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0757P)²+2.8566P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8210
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.1828
_refine_ls_wR_factor_gt          0.1699
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.93162(4) 0.58883(6) 0.50750(3) 0.02497(17) Uani 1 1 d . . . . .
O1 O 0.94954(9) 0.40124(13) 0.50469(7) 0.0254(3) Uani 1 1 d . . . . .
O2 O 0.84062(9) 0.66423(14) 0.45561(7) 0.0299(3) Uani 1 1 d . . . . .
O3 O 0.90078(9) 0.63556(14) 0.60492(7) 0.0290(3) Uani 1 1 d . . . . .
C1 C 0.87125(13) 0.35298(18) 0.50623(10) 0.0254(4) Uani 1 1 d . . . . .
C2 C 0.80733(13) 0.39177(18) 0.45470(10) 0.0254(4) Uani 1 1 d . . . . .
C3 C 0.72552(13) 0.37675(19) 0.46868(11) 0.0286(4) Uani 1 1 d . . . . .
H1 H 0.682888 0.409674 0.435896 0.034 Uiso 1 1 calc R U . . .
C4 C 0.70328(14) 0.3161(2) 0.52810(11) 0.0313(5) Uani 1 1 d . . . . .
C5 C 0.76727(14) 0.2606(2) 0.57141(11) 0.0321(5) Uani 1 1 d . . . . .
H2 H 0.753354 0.210499 0.609620 0.039 Uiso 1 1 calc R U . . .
C6 C 0.85064(13) 0.27425(19) 0.56201(10) 0.0285(4) Uani 1 1 d . . . . .
C7 C 0.81621(13) 0.43591(19) 0.37810(10) 0.0259(4) Uani 1 1 d . . . . .
C8 C 0.90431(13) 0.4588(2) 0.35863(10) 0.0302(4) Uani 1 1 d . . . . .
H3 H 0.902530 0.472840 0.307751 0.045 Uiso 1 1 calc R U . . .
H4 H 0.938817 0.385302 0.371869 0.045 Uiso 1 1 calc R U . . .
H5 H 0.927799 0.532897 0.383851 0.045 Uiso 1 1 calc R U . . .
C9 C 0.78413(14) 0.3213(2) 0.33275(11) 0.0327(5) Uani 1 1 d . . . . .
H6 H 0.725716 0.306600 0.338623 0.049 Uiso 1 1 calc R U . . .
H7 H 0.816532 0.246640 0.347975 0.049 Uiso 1 1 calc R U . . .
H8 H 0.789913 0.338289 0.283052 0.049 Uiso 1 1 calc R U . . .
C10 C 0.61313(15) 0.3137(2) 0.54496(13) 0.0402(5) Uani 1 1 d . . . . .
C11 C 0.5960(2) 0.4367(4) 0.5805(2) 0.0845(13) Uani 1 1 d . . . . .
H9 H 0.606064 0.506659 0.549169 0.127 Uiso 1 1 calc R U . . .
H10 H 0.632586 0.444449 0.624507 0.127 Uiso 1 1 calc R U . . .
H11 H 0.538188 0.438511 0.590848 0.127 Uiso 1 1 calc R U . . .
C12 C 0.5968(2) 0.2048(4) 0.5937(2) 0.0730(10) Uani 1 1 d . . . . .
H12 H 0.537975 0.203232 0.600864 0.109 Uiso 1 1 calc R U . . .
H13 H 0.630113 0.215746 0.639115 0.109 Uiso 1 1 calc R U . . .
H14 H 0.611792 0.125449 0.572248 0.109 Uiso 1 1 calc R U . . .
C13 C 0.55350(17) 0.2967(4) 0.47888(17) 0.0631(8) Uani 1 1 d . . . . .
H15 H 0.496906 0.289583 0.491827 0.095 Uiso 1 1 calc R U . . .
H16 H 0.567833 0.220206 0.454308 0.095 Uiso 1 1 calc R U . . .
H17 H 0.557246 0.369370 0.447856 0.095 Uiso 1 1 calc R U . . .
C14 C 0.91453(16) 0.2079(2) 0.61511(13) 0.0423(6) Uani 1 1 d . . . . .
C15 C 0.9895(2) 0.1672(4) 0.5827(2) 0.0874(15) Uani 1 1 d . . . . .
H18 H 0.972786 0.121284 0.539036 0.131 Uiso 1 1 calc R U . . .
H19 H 1.023175 0.112454 0.615584 0.131 Uiso 1 1 calc R U . . .
H20 H 1.021925 0.241220 0.572201 0.131 Uiso 1 1 calc R U . . .
C16 C 0.9372(2) 0.2956(3) 0.68002(16) 0.0594(8) Uani 1 1 d . . . . .
H21 H 0.978858 0.254455 0.713169 0.089 Uiso 1 1 calc R U . . .
H22 H 0.887431 0.312211 0.703448 0.089 Uiso 1 1 calc R U . . .
H23 H 0.959341 0.375036 0.664135 0.089 Uiso 1 1 calc R U . . .
C17 C 0.87689(16) 0.0884(2) 0.64404(12) 0.0393(5) Uani 1 1 d . . . . .
H24 H 0.855817 0.034040 0.604748 0.059 Uiso 1 1 calc R U . . .
H25 H 0.831388 0.111630 0.671321 0.059 Uiso 1 1 calc R U . . .
H26 H 0.919495 0.043490 0.674480 0.059 Uiso 1 1 calc R U . . .
C18 C 0.78007(13) 0.66369(19) 0.40303(10) 0.0262(4) Uani 1 1 d . . . . .
C19 C 0.76455(12) 0.55496(19) 0.36051(10) 0.0256(4) Uani 1 1 d . . . . .
C20 C 0.70320(13) 0.5568(2) 0.30412(11) 0.0289(4) Uani 1 1 d . . . . .
H27 H 0.694855 0.483829 0.275585 0.035 Uiso 1 1 calc R U . . .
C21 C 0.65344(13) 0.6613(2) 0.28776(11) 0.0298(4) Uani 1 1 d . . . . .
C22 C 0.66691(13) 0.7651(2) 0.33178(11) 0.0299(4) Uani 1 1 d . . . . .
H28 H 0.632422 0.836486 0.322449 0.036 Uiso 1 1 calc R U . . .
C23 C 0.72784(13) 0.7705(2) 0.38862(10) 0.0288(4) Uani 1 1 d . . . . .
C24 C 0.58586(14) 0.6617(2) 0.22520(13) 0.0377(5) Uani 1 1 d . . . . .
C25 C 0.6202(3) 0.6411(5) 0.1605(2) 0.0360(10) Uani 0.5 1 d . . P A 1
H29 H 0.655791 0.566572 0.164815 0.054 Uiso 0.5 1 calc R U P A 1
H30 H 0.575436 0.628117 0.122585 0.054 Uiso 0.5 1 calc R U P A 1
H31 H 0.653016 0.714436 0.149561 0.054 Uiso 0.5 1 calc R U P A 1
C26 C 0.5292(3) 0.7750(5) 0.2257(2) 0.0426(12) Uani 0.5 1 d . . P A 1
H32 H 0.508465 0.781994 0.271985 0.064 Uiso 0.5 1 calc R U P A 1
H33 H 0.559994 0.851148 0.216296 0.064 Uiso 0.5 1 calc R U P A 1
H34 H 0.482415 0.764830 0.189319 0.064 Uiso 0.5 1 calc R U P A 1
C27 C 0.5267(3) 0.5443(6) 0.2411(3) 0.0491(13) Uani 0.5 1 d . . P A 1
H35 H 0.503213 0.558832 0.285612 0.074 Uiso 0.5 1 calc R U P A 1
H36 H 0.481872 0.536569 0.202766 0.074 Uiso 0.5 1 calc R U P A 1
H37 H 0.559402 0.466780 0.244496 0.074 Uiso 0.5 1 calc R U P A 1
C28 C 0.73548(15) 0.8890(2) 0.43554(12) 0.0363(5) Uani 1 1 d . . . . .
C29 C 0.82035(17) 0.9494(2) 0.43639(15) 0.0475(6) Uani 1 1 d . . . . .
H38 H 0.831759 0.967179 0.387977 0.071 Uiso 1 1 calc R U . . .
H39 H 0.862535 0.892018 0.458526 0.071 Uiso 1 1 calc R U . . .
H40 H 0.821469 1.028005 0.463227 0.071 Uiso 1 1 calc R U . . .
C30 C 0.67165(18) 0.9907(3) 0.41079(15) 0.0518(7) Uani 1 1 d . . . . .
H41 H 0.679585 1.063992 0.441813 0.078 Uiso 1 1 calc R U . . .
H42 H 0.615674 0.957277 0.412369 0.078 Uiso 1 1 calc R U . . .
H43 H 0.679035 1.015488 0.362406 0.078 Uiso 1 1 calc R U . . .
C31 C 0.72009(18) 0.8528(3) 0.51080(12) 0.0491(7) Uani 1 1 d . . . . .
H44 H 0.761343 0.790765 0.529276 0.074 Uiso 1 1 calc R U . . .
H45 H 0.664535 0.816854 0.510457 0.074 Uiso 1 1 calc R U . . .
H46 H 0.724547 0.927805 0.540774 0.074 Uiso 1 1 calc R U . . .
C32 C 0.91483(15) 0.7599(2) 0.63662(13) 0.0397(5) Uani 1 1 d . . . . .
H47 H 0.904913 0.826345 0.600430 0.048 Uiso 1 1 calc R U . . .
H48 H 0.972401 0.767394 0.659054 0.048 Uiso 1 1 calc R U . . .
C33 C 0.85370(15) 0.7717(2) 0.69149(12) 0.0377(5) Uani 1 1 d . . . . .
H49 H 0.880282 0.809744 0.735509 0.045 Uiso 1 1 calc R U . . .
H50 H 0.805292 0.823205 0.673529 0.045 Uiso 1 1 calc R U . . .
C34 C 0.82869(19) 0.6376(3) 0.70341(13) 0.0474(6) Uani 1 1 d . . . . .
H51 H 0.773516 0.633119 0.720869 0.057 Uiso 1 1 calc R U . . .
H52 H 0.869680 0.594393 0.737207 0.057 Uiso 1 1 calc R U . . .
C35 C 0.82711(17) 0.5820(2) 0.63036(13) 0.0411(6) Uani 1 1 d . . . . .
H53 H 0.830214 0.489195 0.632184 0.049 Uiso 1 1 calc R U . . .
H54 H 0.776488 0.607322 0.600210 0.049 Uiso 1 1 calc R U . . .
C36 C 0.5924(3) 0.5521(5) 0.1722(2) 0.0392(10) Uani 0.5 1 d . . P A 2
H55 H 0.649299 0.546448 0.159850 0.059 Uiso 0.5 1 calc R U P A 2
H56 H 0.577243 0.473028 0.193767 0.059 Uiso 0.5 1 calc R U P A 2
H57 H 0.554711 0.567799 0.129509 0.059 Uiso 0.5 1 calc R U P A 2
C37 C 0.6033(3) 0.7841(5) 0.1760(2) 0.0369(10) Uani 0.5 1 d . . P A 2
H58 H 0.659453 0.778988 0.161949 0.055 Uiso 0.5 1 calc R U P A 2
H59 H 0.563180 0.784577 0.133837 0.055 Uiso 0.5 1 calc R U P A 2
H60 H 0.597470 0.861407 0.202888 0.055 Uiso 0.5 1 calc R U P A 2
C38 C 0.5027(3) 0.6730(5) 0.2446(3) 0.0427(11) Uani 0.5 1 d . . P A 2
H61 H 0.463307 0.672571 0.202023 0.064 Uiso 0.5 1 calc R U P A 2
H62 H 0.490910 0.602157 0.274804 0.064 Uiso 0.5 1 calc R U P A 2
H63 H 0.497365 0.751901 0.270213 0.064 Uiso 0.5 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O2 1.8714(15) . ?
Mg1 O1 1.9721(15) 3_766 ?
Mg1 O1 2.0193(15) . ?
Mg1 O3 2.0379(15) . ?
Mg1 C1 2.694(2) . ?
Mg1 Mg1 2.9546(13) 3_766 ?
O1 C1 1.375(2) . ?
O2 C18 1.329(2) . ?
O3 C35 1.455(3) . ?
O3 C32 1.463(3) . ?
C1 C2 1.414(3) . ?
C1 C6 1.423(3) . ?
C2 C3 1.392(3) . ?
C2 C7 1.557(3) . ?
C3 C4 1.386(3) . ?
C4 C5 1.390(3) . ?
C4 C10 1.533(3) . ?
C5 C6 1.393(3) . ?
C6 C14 1.543(3) . ?
C7 C8 1.536(3) . ?
C7 C19 1.537(3) . ?
C7 C9 1.554(3) . ?
C10 C11 1.514(4) . ?
C10 C13 1.518(4) . ?
C10 C12 1.526(4) . ?
C14 C15 1.487(4) . ?
C14 C17 1.538(3) . ?
C14 C16 1.564(4) . ?
C18 C19 1.421(3) . ?
C18 C23 1.428(3) . ?
C19 C20 1.388(3) . ?
C20 C21 1.391(3) . ?
C21 C22 1.391(3) . ?
C21 C24 1.534(3) . ?
C22 C23 1.391(3) . ?
C23 C28 1.544(3) . ?
C24 C25 1.425(5) . ?
C24 C38 1.444(5) . ?
C24 C26 1.517(5) . ?
C24 C36 1.556(6) . ?
C24 C27 1.624(6) . ?
C24 C37 1.647(5) . ?
C28 C29 1.520(4) . ?
C28 C31 1.533(3) . ?
C28 C30 1.538(3) . ?
C32 C33 1.523(3) . ?
C33 C34 1.508(4) . ?
C34 C35 1.512(3) . ?

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 Mg1 O1 130.04(7) . 3_766 ?
O2 Mg1 O1 121.20(7) . . ?
O1 Mg1 O1 84.50(6) 3_766 . ?
O2 Mg1 O3 96.98(7) . . ?
O1 Mg1 O3 115.65(7) 3_766 . ?
O1 Mg1 O3 108.40(6) . . ?
O2 Mg1 C1 97.37(7) . . ?
O1 Mg1 C1 114.14(6) 3_766 . ?
O1 Mg1 C1 29.76(6) . . ?
O3 Mg1 C1 96.39(6) . . ?
O2 Mg1 Mg1 141.58(6) . 3_766 ?
O1 Mg1 Mg1 42.87(4) 3_766 3_766 ?
O1 Mg1 Mg1 41.63(4) . 3_766 ?
O3 Mg1 Mg1 120.31(6) . 3_766 ?
C1 Mg1 Mg1 71.32(5) . 3_766 ?
C1 O1 Mg1 160.41(12) . 3_766 ?
C1 O1 Mg1 103.45(11) . . ?
Mg1 O1 Mg1 95.50(6) 3_766 . ?
C18 O2 Mg1 151.43(14) . . ?
C35 O3 C32 108.30(16) . . ?
C35 O3 Mg1 119.97(13) . . ?
C32 O3 Mg1 123.75(14) . . ?
O1 C1 C2 119.28(17) . . ?
O1 C1 C6 121.85(18) . . ?
C2 C1 C6 118.60(19) . . ?
O1 C1 Mg1 46.79(8) . . ?
C2 C1 Mg1 88.52(12) . . ?
C6 C1 Mg1 131.03(14) . . ?
C3 C2 C1 118.62(17) . . ?
C3 C2 C7 113.56(17) . . ?
C1 C2 C7 127.37(18) . . ?
C4 C3 C2 123.17(19) . . ?
C3 C4 C5 116.2(2) . . ?
C3 C4 C10 121.2(2) . . ?
C5 C4 C10 122.65(19) . . ?
C4 C5 C6 123.77(19) . . ?
C5 C6 C1 117.85(18) . . ?
C5 C6 C14 117.62(18) . . ?
C1 C6 C14 124.47(19) . . ?
C8 C7 C19 108.52(16) . . ?
C8 C7 C9 104.84(16) . . ?
C19 C7 C9 112.48(17) . . ?
C8 C7 C2 117.15(16) . . ?
C19 C7 C2 110.56(15) . . ?
C9 C7 C2 103.14(16) . . ?
C11 C10 C13 110.1(3) . . ?
C11 C10 C12 109.4(3) . . ?
C13 C10 C12 106.2(3) . . ?
C11 C10 C4 107.7(2) . . ?
C13 C10 C4 111.6(2) . . ?
C12 C10 C4 111.9(2) . . ?
C15 C14 C17 106.4(2) . . ?
C15 C14 C6 112.6(2) . . ?
C17 C14 C6 110.4(2) . . ?
C15 C14 C16 111.6(3) . . ?
C17 C14 C16 106.1(2) . . ?
C6 C14 C16 109.4(2) . . ?
O2 C18 C19 120.49(17) . . ?
O2 C18 C23 121.30(18) . . ?
C19 C18 C23 118.20(18) . . ?
C20 C19 C18 120.08(18) . . ?
C20 C19 C7 120.78(18) . . ?
C18 C19 C7 119.14(17) . . ?
C19 C20 C21 122.6(2) . . ?
C22 C21 C20 116.66(19) . . ?
C22 C21 C24 121.44(19) . . ?
C20 C21 C24 121.9(2) . . ?
C23 C22 C21 123.91(19) . . ?
C22 C23 C18 118.48(19) . . ?
C22 C23 C28 119.56(18) . . ?
C18 C23 C28 121.93(18) . . ?
C25 C24 C26 115.0(3) . . ?
C25 C24 C21 111.1(2) . . ?
C38 C24 C21 114.4(3) . . ?
C26 C24 C21 112.5(2) . . ?
C38 C24 C36 111.1(3) . . ?
C21 C24 C36 114.3(2) . . ?
C25 C24 C27 109.7(3) . . ?
C26 C24 C27 103.8(3) . . ?
C21 C24 C27 104.0(2) . . ?
C38 C24 C37 107.6(3) . . ?
C21 C24 C37 107.1(2) . . ?
C36 C24 C37 101.2(3) . . ?
C29 C28 C31 109.5(2) . . ?
C29 C28 C30 106.7(2) . . ?
C31 C28 C30 107.0(2) . . ?
C29 C28 C23 111.65(19) . . ?
C31 C28 C23 109.1(2) . . ?
C30 C28 C23 112.72(19) . . ?
O3 C32 C33 105.93(19) . . ?
C34 C33 C32 103.39(18) . . ?
C33 C34 C35 102.08(19) . . ?
O3 C35 C34 102.7(2) . . ?

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
O1 Mg1 O2 C18 90.3(3) 3_766 . . . ?
O1 Mg1 O2 C18 -20.9(3) . . . . ?
O3 Mg1 O2 C18 -137.4(3) . . . . ?
C1 Mg1 O2 C18 -40.0(3) . . . . ?
Mg1 Mg1 O2 C18 29.1(3) 3_766 . . . ?
Mg1 O1 C1 C2 -109.5(4) 3_766 . . . ?
Mg1 O1 C1 C2 55.44(18) . . . . ?
Mg1 O1 C1 C6 76.5(4) 3_766 . . . ?
Mg1 O1 C1 C6 -118.47(17) . . . . ?
Mg1 O1 C1 Mg1 -165.0(4) 3_766 . . . ?
O1 C1 C2 C3 -159.42(18) . . . . ?
C6 C1 C2 C3 14.7(3) . . . . ?
Mg1 C1 C2 C3 -122.51(17) . . . . ?
O1 C1 C2 C7 28.8(3) . . . . ?
C6 C1 C2 C7 -157.08(19) . . . . ?
Mg1 C1 C2 C7 65.7(2) . . . . ?
C1 C2 C3 C4 -5.6(3) . . . . ?
C7 C2 C3 C4 167.32(19) . . . . ?
C2 C3 C4 C5 -5.1(3) . . . . ?
C2 C3 C4 C10 173.7(2) . . . . ?
C3 C4 C5 C6 6.9(3) . . . . ?
C10 C4 C5 C6 -171.9(2) . . . . ?
C4 C5 C6 C1 2.2(3) . . . . ?
C4 C5 C6 C14 179.3(2) . . . . ?
O1 C1 C6 C5 160.92(18) . . . . ?
C2 C1 C6 C5 -13.0(3) . . . . ?
Mg1 C1 C6 C5 102.8(2) . . . . ?
O1 C1 C6 C14 -16.0(3) . . . . ?
C2 C1 C6 C14 170.0(2) . . . . ?
Mg1 C1 C6 C14 -74.2(3) . . . . ?
C3 C2 C7 C8 178.20(18) . . . . ?
C1 C2 C7 C8 -9.7(3) . . . . ?
C3 C2 C7 C19 53.2(2) . . . . ?
C1 C2 C7 C19 -134.7(2) . . . . ?
C3 C2 C7 C9 -67.3(2) . . . . ?
C1 C2 C7 C9 104.9(2) . . . . ?
C3 C4 C10 C11 -81.7(3) . . . . ?
C5 C4 C10 C11 97.0(3) . . . . ?
C3 C4 C10 C13 39.3(3) . . . . ?
C5 C4 C10 C13 -142.0(3) . . . . ?
C3 C4 C10 C12 158.1(3) . . . . ?
C5 C4 C10 C12 -23.2(4) . . . . ?
C5 C6 C14 C15 148.3(3) . . . . ?
C1 C6 C14 C15 -34.8(4) . . . . ?
C5 C6 C14 C17 29.5(3) . . . . ?
C1 C6 C14 C17 -153.6(2) . . . . ?
C5 C6 C14 C16 -87.0(3) . . . . ?
C1 C6 C14 C16 89.9(3) . . . . ?
Mg1 O2 C18 C19 5.7(4) . . . . ?
Mg1 O2 C18 C23 -175.7(2) . . . . ?
O2 C18 C19 C20 -177.62(18) . . . . ?
C23 C18 C19 C20 3.7(3) . . . . ?
O2 C18 C19 C7 2.7(3) . . . . ?
C23 C18 C19 C7 -175.98(17) . . . . ?
C8 C7 C19 C20 108.5(2) . . . . ?
C9 C7 C19 C20 -7.0(3) . . . . ?
C2 C7 C19 C20 -121.7(2) . . . . ?
C8 C7 C19 C18 -71.8(2) . . . . ?
C9 C7 C19 C18 172.72(17) . . . . ?
C2 C7 C19 C18 58.0(2) . . . . ?
C18 C19 C20 C21 -1.7(3) . . . . ?
C7 C19 C20 C21 178.00(18) . . . . ?
C19 C20 C21 C22 -1.1(3) . . . . ?
C19 C20 C21 C24 180.0(2) . . . . ?
C20 C21 C22 C23 2.0(3) . . . . ?
C24 C21 C22 C23 -179.2(2) . . . . ?
C21 C22 C23 C18 0.1(3) . . . . ?
C21 C22 C23 C28 -178.0(2) . . . . ?
O2 C18 C23 C22 178.44(18) . . . . ?
C19 C18 C23 C22 -2.9(3) . . . . ?
O2 C18 C23 C28 -3.5(3) . . . . ?
C19 C18 C23 C28 175.11(19) . . . . ?
C22 C21 C24 C25 120.7(3) . . . . ?
C20 C21 C24 C25 -60.5(4) . . . . ?
C22 C21 C24 C38 -63.7(4) . . . . ?
C20 C21 C24 C38 115.1(3) . . . . ?
C22 C21 C24 C26 -9.7(4) . . . . ?
C20 C21 C24 C26 169.1(3) . . . . ?
C22 C21 C24 C36 166.7(3) . . . . ?
C20 C21 C24 C36 -14.5(4) . . . . ?
C22 C21 C24 C27 -121.3(3) . . . . ?
C20 C21 C24 C27 57.5(3) . . . . ?
C22 C21 C24 C37 55.5(3) . . . . ?
C20 C21 C24 C37 -125.7(3) . . . . ?
C22 C23 C28 C29 -120.8(2) . . . . ?
C18 C23 C28 C29 61.2(3) . . . . ?
C22 C23 C28 C31 118.0(2) . . . . ?
C18 C23 C28 C31 -60.0(3) . . . . ?
C22 C23 C28 C30 -0.7(3) . . . . ?
C18 C23 C28 C30 -178.8(2) . . . . ?
C35 O3 C32 C33 8.4(2) . . . . ?
Mg1 O3 C32 C33 157.06(15) . . . . ?
O3 C32 C33 C34 17.9(3) . . . . ?
C32 C33 C34 C35 -36.4(3) . . . . ?
C32 O3 C35 C34 -31.3(2) . . . . ?
Mg1 O3 C35 C34 178.64(15) . . . . ?
C33 C34 C35 O3 41.7(3) . . . . ?

_refine_diff_density_max         0.959
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.056



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

data_Na
_database_code_depnum_ccdc_archive 'CCDC 2152692'
loop_
_audit_author_name
_audit_author_address
'Kazuaki Ishihara'
;Nagoya University
Japan
;
_audit_update_record             
;
2022-02-17 deposited with the CCDC.	2022-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H78 Na2 O6'
_chemical_formula_sum            'C47 H78 Na2 O6'
_chemical_formula_weight         785.07

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.2993(4)
_cell_length_b                   14.9598(4)
_cell_length_c                   23.1561(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.864(3)
_cell_angle_gamma                90
_cell_volume                     4601.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    8005
_cell_measurement_theta_min      2.0370
_cell_measurement_theta_max      30.0210

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_F_000             1720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.058
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.93928
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_reflns_number            23187
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.761
_diffrn_reflns_theta_max         30.573
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.822
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5819
_reflns_number_gt                4503
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0648P)²+6.4175P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5819
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1463
_refine_ls_wR_factor_gt          0.1358
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.10758(5) 0.15365(4) 0.16813(3) 0.01918(16) Uani 1 1 d . . . . .
O1 O 0.13616(8) 0.19695(8) 0.25753(5) 0.0190(2) Uani 1 1 d . . . . .
C1 C 0.09156(11) 0.21806(10) 0.30405(7) 0.0151(3) Uani 1 1 d . . . . .
C2 C 0.02193(11) 0.29171(10) 0.30510(7) 0.0144(3) Uani 1 1 d . . . . .
C3 C -0.01764(12) 0.31828(10) 0.35711(7) 0.0165(3) Uani 1 1 d . . . . .
H1 H -0.060667 0.368982 0.356873 0.020 Uiso 1 1 calc R U . . .
C4 C 0.00289(12) 0.27406(11) 0.40942(7) 0.0175(3) Uani 1 1 d . . . . .
C5 C 0.06511(12) 0.19868(11) 0.40756(7) 0.0180(3) Uani 1 1 d . . . . .
H2 H 0.078978 0.166323 0.442347 0.022 Uiso 1 1 calc R U . . .
C6 C 0.10774(11) 0.16871(10) 0.35732(7) 0.0160(3) Uani 1 1 d . . . . .
C7 C 0.000000 0.34753(14) 0.250000 0.0163(4) Uani 1 2 d S T P . .
C8 C 0.09232(14) 0.40895(11) 0.24549(7) 0.0249(4) Uani 1 1 d . . . . .
H3 H 0.104215 0.441560 0.281891 0.037 Uiso 1 1 calc R U . . .
H4 H 0.079845 0.451613 0.213822 0.037 Uiso 1 1 calc R U . . .
H5 H 0.151606 0.372713 0.237874 0.037 Uiso 1 1 calc R U . . .
C9 C -0.03627(13) 0.30534(12) 0.46751(7) 0.0221(3) Uani 1 1 d . . . . .
C10 C 0.05275(15) 0.33511(15) 0.50744(8) 0.0359(5) Uani 1 1 d . . . . .
H6 H 0.087579 0.384911 0.489559 0.054 Uiso 1 1 calc R U . . .
H7 H 0.099556 0.285048 0.513712 0.054 Uiso 1 1 calc R U . . .
H8 H 0.028060 0.354414 0.544618 0.054 Uiso 1 1 calc R U . . .
C11 C -0.10955(17) 0.38354(15) 0.45985(9) 0.0391(5) Uani 1 1 d . . . . .
H9 H -0.133761 0.400701 0.497562 0.059 Uiso 1 1 calc R U . . .
H10 H -0.166784 0.365664 0.434123 0.059 Uiso 1 1 calc R U . . .
H11 H -0.075126 0.434432 0.442940 0.059 Uiso 1 1 calc R U . . .
C12 C -0.09260(17) 0.22861(15) 0.49612(9) 0.0379(5) Uani 1 1 d . . . . .
H12 H -0.117949 0.249333 0.532813 0.057 Uiso 1 1 calc R U . . .
H13 H -0.046520 0.178282 0.503390 0.057 Uiso 1 1 calc R U . . .
H14 H -0.149210 0.209339 0.470377 0.057 Uiso 1 1 calc R U . . .
C13 C 0.17332(12) 0.08406(11) 0.35864(7) 0.0193(3) Uani 1 1 d . . . . .
C14 C 0.28195(13) 0.10711(13) 0.34467(9) 0.0282(4) Uani 1 1 d . . . . .
H15 H 0.309738 0.150162 0.373102 0.042 Uiso 1 1 calc R U . . .
H16 H 0.282526 0.133258 0.305888 0.042 Uiso 1 1 calc R U . . .
H17 H 0.322910 0.052629 0.346114 0.042 Uiso 1 1 calc R U . . .
C15 C 0.17736(16) 0.03763(13) 0.41774(8) 0.0332(4) Uani 1 1 d . . . . .
H18 H 0.216103 -0.017891 0.415576 0.050 Uiso 1 1 calc R U . . .
H19 H 0.108802 0.023861 0.428633 0.050 Uiso 1 1 calc R U . . .
H20 H 0.209766 0.077241 0.446792 0.050 Uiso 1 1 calc R U . . .
C16 C 0.12921(15) 0.01630(12) 0.31455(8) 0.0290(4) Uani 1 1 d . . . . .
H21 H 0.175320 -0.034474 0.311942 0.044 Uiso 1 1 calc R U . . .
H22 H 0.120148 0.044978 0.276595 0.044 Uiso 1 1 calc R U . . .
H23 H 0.063971 -0.004884 0.326946 0.044 Uiso 1 1 calc R U . . .
O2 O 0.27005(9) 0.18569(8) 0.13571(5) 0.0255(3) Uani 1 1 d . . . . .
C17 C 0.34700(15) 0.12055(14) 0.14805(11) 0.0391(5) Uani 1 1 d . . . . .
H24 H 0.365010 0.090098 0.112044 0.047 Uiso 1 1 calc R U . . .
H25 H 0.323088 0.075041 0.175210 0.047 Uiso 1 1 calc R U . . .
C18 C 0.43636(17) 0.16877(17) 0.17447(11) 0.0478(6) Uani 1 1 d . . . . .
H26 H 0.485023 0.183596 0.144936 0.057 Uiso 1 1 calc R U . . .
H27 H 0.470755 0.132444 0.205259 0.057 Uiso 1 1 calc R U . . .
C19 C 0.39138(19) 0.25285(16) 0.19926(11) 0.0468(6) Uani 1 1 d . . . . .
H28 H 0.368893 0.242461 0.238822 0.056 Uiso 1 1 calc R U . . .
H29 H 0.440222 0.302831 0.200112 0.056 Uiso 1 1 calc R U . . .
C20 C 0.30438(15) 0.27101(13) 0.15789(9) 0.0313(4) Uani 1 1 d . . . . .
H30 H 0.249865 0.301512 0.177810 0.038 Uiso 1 1 calc R U . . .
H31 H 0.325374 0.309701 0.125970 0.038 Uiso 1 1 calc R U . . .
O3 O 0.12942(10) 0.00497(8) 0.13591(5) 0.0268(3) Uani 1 1 d . . . . .
C21 C 0.14974(18) -0.02055(14) 0.07777(9) 0.0373(5) Uani 1 1 d . . . . .
H32 H 0.186036 0.027598 0.058155 0.045 Uiso 1 1 calc R U . . .
H33 H 0.086397 -0.033747 0.055086 0.045 Uiso 1 1 calc R U . . .
C22 C 0.2146(2) -0.10365(17) 0.08440(11) 0.0585(7) Uani 1 1 d . . . . .
H34 H 0.205366 -0.142900 0.050122 0.070 Uiso 1 1 calc R U . . .
H35 H 0.286700 -0.087707 0.089824 0.070 Uiso 1 1 calc R U . . .
C23 C 0.1785(2) -0.14739(16) 0.13616(12) 0.0565(7) Uani 1 1 d . . . . .
H36 H 0.232053 -0.184410 0.155393 0.068 Uiso 1 1 calc R U . . .
H37 H 0.119254 -0.185526 0.126415 0.068 Uiso 1 1 calc R U . . .
C24 C 0.15077(17) -0.06974(13) 0.17399(9) 0.0343(4) Uani 1 1 d . . . . .
H38 H 0.090881 -0.084687 0.195821 0.041 Uiso 1 1 calc R U . . .
H39 H 0.207190 -0.055184 0.201914 0.041 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 O1 2.1844(13) . ?
Na1 O3 2.3685(13) . ?
Na1 O2 2.3715(14) . ?
Na1 C2 2.7790(16) 2 ?
Na1 C3 2.7870(16) 2 ?
Na1 C4 2.8920(17) 2 ?
Na1 C5 2.8979(17) 2 ?
Na1 C6 2.9033(16) 2 ?
Na1 C1 2.9203(16) 2 ?
O1 C1 1.2944(18) . ?
C1 C2 1.440(2) . ?
C1 C6 1.444(2) . ?
C2 C3 1.396(2) . ?
C2 C7 1.5405(19) . ?
C3 C4 1.395(2) . ?
C4 C5 1.401(2) . ?
C4 C9 1.539(2) . ?
C5 C6 1.393(2) . ?
C6 C13 1.537(2) . ?
C7 C8 1.541(2) . ?
C7 C8 1.541(2) 2 ?
C9 C11 1.527(2) . ?
C9 C10 1.532(3) . ?
C9 C12 1.539(3) . ?
C13 C15 1.533(2) . ?
C13 C16 1.534(2) . ?
C13 C14 1.535(2) . ?
O2 C17 1.432(2) . ?
O2 C20 1.441(2) . ?
C17 C18 1.495(3) . ?
C18 C19 1.518(3) . ?
C19 C20 1.490(3) . ?
O3 C21 1.438(2) . ?
O3 C24 1.443(2) . ?
C21 C22 1.516(3) . ?
C22 C23 1.467(4) . ?
C23 C24 1.512(3) . ?

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
O1 Na1 O3 123.96(5) . . ?
O1 Na1 O2 97.00(5) . . ?
O3 Na1 O2 87.83(5) . . ?
O1 Na1 C2 69.43(5) . 2 ?
O3 Na1 C2 148.79(5) . 2 ?
O2 Na1 C2 120.34(5) . 2 ?
O1 Na1 C3 89.38(5) . 2 ?
O3 Na1 C3 145.28(5) . 2 ?
O2 Na1 C3 98.24(5) . 2 ?
C2 Na1 C3 29.05(4) 2 2 ?
O1 Na1 C4 117.57(5) . 2 ?
O3 Na1 C4 117.12(5) . 2 ?
O2 Na1 C4 96.91(5) . 2 ?
C2 Na1 C4 51.27(5) 2 2 ?
C3 Na1 C4 28.37(5) 2 2 ?
O1 Na1 C5 126.83(5) . 2 ?
O3 Na1 C5 97.69(5) . 2 ?
O2 Na1 C5 117.95(5) . 2 ?
C2 Na1 C5 58.72(5) 2 2 ?
C3 Na1 C5 49.38(5) 2 2 ?
C4 Na1 C5 28.00(4) 2 2 ?
O1 Na1 C6 107.01(5) . 2 ?
O3 Na1 C6 98.29(5) . 2 ?
O2 Na1 C6 145.60(5) . 2 ?
C2 Na1 C6 51.07(4) 2 2 ?
C3 Na1 C6 58.69(5) 2 2 ?
C4 Na1 C6 50.24(4) 2 2 ?
C5 Na1 C6 27.80(4) 2 2 ?
O1 Na1 C1 79.04(5) . 2 ?
O3 Na1 C1 120.41(5) . 2 ?
O2 Na1 C1 148.63(5) . 2 ?
C2 Na1 C1 29.14(4) 2 2 ?
C3 Na1 C1 50.97(4) 2 2 ?
C4 Na1 C1 59.56(4) 2 2 ?
C5 Na1 C1 49.96(4) 2 2 ?
C6 Na1 C1 28.72(4) 2 2 ?
C1 O1 Na1 142.73(10) . . ?
O1 C1 C2 121.50(14) . . ?
O1 C1 C6 122.08(14) . . ?
C2 C1 C6 116.42(13) . . ?
O1 C1 Na1 124.15(10) . 2 ?
C2 C1 Na1 69.98(8) . 2 ?
C6 C1 Na1 74.99(9) . 2 ?
C3 C2 C1 120.19(14) . . ?
C3 C2 C7 119.75(13) . . ?
C1 C2 C7 119.74(13) . . ?
C3 C2 Na1 75.79(9) . 2 ?
C1 C2 Na1 80.88(9) . 2 ?
C7 C2 Na1 119.59(9) . 2 ?
C4 C3 C2 123.24(14) . . ?
C4 C3 Na1 80.00(9) . 2 ?
C2 C3 Na1 75.16(9) . 2 ?
C3 C4 C5 116.44(14) . . ?
C3 C4 C9 123.68(14) . . ?
C5 C4 C9 119.85(14) . . ?
C3 C4 Na1 71.64(9) . 2 ?
C5 C4 Na1 76.24(9) . 2 ?
C9 C4 Na1 123.26(11) . 2 ?
C6 C5 C4 123.40(14) . . ?
C6 C5 Na1 76.32(9) . 2 ?
C4 C5 Na1 75.77(9) . 2 ?
C5 C6 C1 119.94(14) . . ?
C5 C6 C13 120.17(14) . . ?
C1 C6 C13 119.89(13) . . ?
C5 C6 Na1 75.89(9) . 2 ?
C1 C6 Na1 76.29(9) . 2 ?
C13 C6 Na1 119.54(10) . 2 ?
C2 C7 C2 114.35(17) . 2 ?
C2 C7 C8 105.12(9) . . ?
C2 C7 C8 112.67(9) 2 . ?
C2 C7 C8 112.68(9) . 2 ?
C2 C7 C8 105.12(9) 2 2 ?
C8 C7 C8 106.82(19) . 2 ?
C11 C9 C10 108.47(16) . . ?
C11 C9 C12 107.45(16) . . ?
C10 C9 C12 109.59(16) . . ?
C11 C9 C4 111.91(14) . . ?
C10 C9 C4 109.33(14) . . ?
C12 C9 C4 110.05(14) . . ?
C15 C13 C16 106.85(15) . . ?
C15 C13 C14 107.36(15) . . ?
C16 C13 C14 109.92(14) . . ?
C15 C13 C6 112.68(13) . . ?
C16 C13 C6 109.46(13) . . ?
C14 C13 C6 110.47(14) . . ?
C17 O2 C20 108.73(14) . . ?
C17 O2 Na1 116.92(12) . . ?
C20 O2 Na1 110.10(10) . . ?
O2 C17 C18 107.40(17) . . ?
C17 C18 C19 103.55(18) . . ?
C20 C19 C18 102.47(18) . . ?
O2 C20 C19 106.84(16) . . ?
C21 O3 C24 109.03(14) . . ?
C21 O3 Na1 125.17(11) . . ?
C24 O3 Na1 123.94(11) . . ?
O3 C21 C22 104.80(17) . . ?
C23 C22 C21 103.94(19) . . ?
C22 C23 C24 103.30(19) . . ?
O3 C24 C23 106.70(17) . . ?

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 O1 C1 C2 -60.5(2) . . . . ?
Na1 O1 C1 C6 118.74(17) . . . . ?
Na1 O1 C1 Na1 25.5(2) . . . 2 ?
O1 C1 C2 C3 -173.87(14) . . . . ?
C6 C1 C2 C3 6.9(2) . . . . ?
Na1 C1 C2 C3 67.61(13) 2 . . . ?
O1 C1 C2 C7 -0.4(2) . . . . ?
C6 C1 C2 C7 -179.70(13) . . . . ?
Na1 C1 C2 C7 -118.96(13) 2 . . . ?
O1 C1 C2 Na1 118.52(14) . . . 2 ?
C6 C1 C2 Na1 -60.73(12) . . . 2 ?
C1 C2 C3 C4 -3.2(2) . . . . ?
C7 C2 C3 C4 -176.63(14) . . . . ?
Na1 C2 C3 C4 67.14(15) 2 . . . ?
C1 C2 C3 Na1 -70.34(13) . . . 2 ?
C7 C2 C3 Na1 116.23(12) . . . 2 ?
C2 C3 C4 C5 -1.2(2) . . . . ?
Na1 C3 C4 C5 63.57(13) 2 . . . ?
C2 C3 C4 C9 177.01(15) . . . . ?
Na1 C3 C4 C9 -118.24(15) 2 . . . ?
C2 C3 C4 Na1 -64.75(14) . . . 2 ?
C3 C4 C5 C6 1.6(2) . . . . ?
C9 C4 C5 C6 -176.67(15) . . . . ?
Na1 C4 C5 C6 62.64(15) 2 . . . ?
C3 C4 C5 Na1 -61.05(13) . . . 2 ?
C9 C4 C5 Na1 120.69(14) . . . 2 ?
C4 C5 C6 C1 2.4(2) . . . . ?
Na1 C5 C6 C1 64.74(13) 2 . . . ?
C4 C5 C6 C13 -178.61(15) . . . . ?
Na1 C5 C6 C13 -116.23(14) 2 . . . ?
C4 C5 C6 Na1 -62.38(15) . . . 2 ?
O1 C1 C6 C5 174.28(14) . . . . ?
C2 C1 C6 C5 -6.5(2) . . . . ?
Na1 C1 C6 C5 -64.53(14) 2 . . . ?
O1 C1 C6 C13 -4.8(2) . . . . ?
C2 C1 C6 C13 174.50(13) . . . . ?
Na1 C1 C6 C13 116.44(13) 2 . . . ?
O1 C1 C6 Na1 -121.19(14) . . . 2 ?
C2 C1 C6 Na1 58.06(12) . . . 2 ?
C3 C2 C7 C2 -139.38(15) . . . 2 ?
C1 C2 C7 C2 47.16(11) . . . 2 ?
Na1 C2 C7 C2 -49.41(6) 2 . . 2 ?
C3 C2 C7 C8 96.53(15) . . . . ?
C1 C2 C7 C8 -76.93(17) . . . . ?
Na1 C2 C7 C8 -173.50(10) 2 . . . ?
C3 C2 C7 C8 -19.4(2) . . . 2 ?
C1 C2 C7 C8 167.11(14) . . . 2 ?
Na1 C2 C7 C8 70.54(16) 2 . . 2 ?
C3 C4 C9 C11 6.6(2) . . . . ?
C5 C4 C9 C11 -175.29(17) . . . . ?
Na1 C4 C9 C11 -82.52(18) 2 . . . ?
C3 C4 C9 C10 -113.62(18) . . . . ?
C5 C4 C9 C10 64.5(2) . . . . ?
Na1 C4 C9 C10 157.28(12) 2 . . . ?
C3 C4 C9 C12 125.97(18) . . . . ?
C5 C4 C9 C12 -55.9(2) . . . . ?
Na1 C4 C9 C12 36.87(18) 2 . . . ?
C5 C6 C13 C15 4.2(2) . . . . ?
C1 C6 C13 C15 -176.81(15) . . . . ?
Na1 C6 C13 C15 -86.15(16) 2 . . . ?
C5 C6 C13 C16 122.90(17) . . . . ?
C1 C6 C13 C16 -58.07(19) . . . . ?
Na1 C6 C13 C16 32.59(17) 2 . . . ?
C5 C6 C13 C14 -115.93(17) . . . . ?
C1 C6 C13 C14 63.10(19) . . . . ?
Na1 C6 C13 C14 153.77(11) 2 . . . ?
C20 O2 C17 C18 -5.0(2) . . . . ?
Na1 O2 C17 C18 -130.36(16) . . . . ?
O2 C17 C18 C19 23.6(3) . . . . ?
C17 C18 C19 C20 -32.3(3) . . . . ?
C17 O2 C20 C19 -16.3(2) . . . . ?
Na1 O2 C20 C19 112.97(16) . . . . ?
C18 C19 C20 O2 30.3(2) . . . . ?
C24 O3 C21 C22 -17.1(2) . . . . ?
Na1 O3 C21 C22 147.82(16) . . . . ?
O3 C21 C22 C23 32.4(3) . . . . ?
C21 C22 C23 C24 -34.3(3) . . . . ?
C21 O3 C24 C23 -4.2(2) . . . . ?
Na1 O3 C24 C23 -169.39(15) . . . . ?
C22 C23 C24 O3 24.5(3) . . . . ?

_refine_diff_density_max         0.737
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.052



