#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:12:45 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263666 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/01/1560143.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_1560143
loop_
_publ_author_name
'Freeman, Lucas A.'
'Obi, Akachukwu D.'
'Machost, Haleigh R.'
'Molino, Andrew'
'Nichols, Asa W.'
'Dickie, Diane A.'
'Wilson, David J. D.'
'Machan, Charles W.'
'Gilliard, Robert J.'
_publ_section_title
;
 Soluble, crystalline, and thermally stable alkali CO2− and
 carbonite (CO22−) clusters supported by cyclic(alkyl)(amino)
 carbenes
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3544
_journal_page_last               3550
_journal_paper_doi               10.1039/D0SC06851A
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C108 H172 N4 Na4 O12'
_chemical_formula_weight         1810.45
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      cubic
_space_group_IT_number           220
_space_group_name_Hall           'I -4bd 2c 3'
_space_group_name_H-M_alt        'I -4 3 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_update_record
;
2020-03-19 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   32.0084(5)
_cell_length_b                   32.0084(5)
_cell_length_c                   32.0084(5)
_cell_measurement_reflns_used    7905
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      68.1933
_cell_measurement_theta_min      3.3822
_cell_volume                     32793.8(9)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            42456
_diffrn_reflns_theta_full        68.28
_diffrn_reflns_theta_max         68.28
_diffrn_reflns_theta_min         3.38
_diffrn_source                   'Incoatec Microfocus I\mS'
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11856
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.133
_refine_diff_density_min         -0.176
_refine_ls_abs_structure_details
;

Flack x determined using 1984 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0326
_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)+(0.0348P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                4523
_reflns_number_total             5015
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc06851a2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1560139--1560146.cif.
;
_cod_original_cell_volume        32793.8(15)
_cod_database_code               1560143
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na Na1 0.79868(3) 0.59099(3) 0.96892(3) 0.01547(19) Uani d . . . 1 . .
O O1 0.70569(5) 0.58776(5) 0.95777(5) 0.0176(3) Uani d . . . 1 . .
O O2 0.75701(5) 0.55273(6) 0.92543(6) 0.0243(4) Uani d . . . 1 . .
O O3 0.85771(6) 0.56582(6) 0.93015(6) 0.0229(4) Uani d . . . 1 . .
N N1 0.69706(6) 0.50745(6) 0.87734(6) 0.0149(4) Uani d . . . 1 . .
C C1 0.71866(7) 0.56026(7) 0.93151(7) 0.0143(4) Uani d . . . 1 . .
C C2 0.68770(7) 0.53686(7) 0.90768(7) 0.0146(4) Uani d . . . 1 . .
C C3 0.64076(7) 0.53838(7) 0.91456(7) 0.0163(5) Uani d . . . 1 . .
C C4 0.62518(7) 0.50019(8) 0.88952(7) 0.0191(5) Uani d . . . 1 . .
H H4A 0.619582 0.47652 0.908627 0.023 Uiso calc U . R 1 . .
H H4B 0.598952 0.507191 0.874693 0.023 Uiso calc U . R 1 . .
C C5 0.65914(7) 0.48823(7) 0.85806(7) 0.0169(5) Uani d . . . 1 . .
C C6 0.66251(8) 0.44083(8) 0.85360(8) 0.0220(5) Uani d . . . 1 . .
H H6A 0.686032 0.433952 0.835247 0.033 Uiso calc U . R 1 . .
H H6B 0.636601 0.429845 0.841528 0.033 Uiso calc U . R 1 . .
H H6C 0.667051 0.428277 0.881152 0.033 Uiso calc U . R 1 . .
C C7 0.65046(8) 0.50640(8) 0.81476(8) 0.0209(5) Uani d . . . 1 . .
H H7A 0.647292 0.536777 0.816893 0.031 Uiso calc U . R 1 . .
H H7B 0.624706 0.494213 0.803556 0.031 Uiso calc U . R 1 . .
H H7C 0.673819 0.499858 0.796084 0.031 Uiso calc U . R 1 . .
C C8 0.62308(8) 0.58003(7) 0.89705(8) 0.0188(5) Uani d . . . 1 . .
H H8A 0.635647 0.603489 0.912803 0.023 Uiso calc U . R 1 . .
H H8B 0.631858 0.582839 0.867526 0.023 Uiso calc U . R 1 . .
C C9 0.57541(8) 0.58395(8) 0.89925(8) 0.0242(5) Uani d . . . 1 . .
H H9A 0.562549 0.561283 0.883174 0.036 Uiso calc U . R 1 . .
H H9B 0.566829 0.610905 0.887544 0.036 Uiso calc U . R 1 . .
H H9C 0.566356 0.582156 0.928446 0.036 Uiso calc U . R 1 . .
C C10 0.62814(8) 0.53392(8) 0.96105(8) 0.0201(5) Uani d . . . 1 . .
H H10A 0.633218 0.560902 0.975278 0.024 Uiso calc U . R 1 . .
H H10B 0.597788 0.528156 0.962516 0.024 Uiso calc U . R 1 . .
C C11 0.65125(9) 0.49969(9) 0.98472(8) 0.0276(6) Uani d . . . 1 . .
H H11A 0.646966 0.472851 0.970624 0.041 Uiso calc U . R 1 . .
H H11B 0.640476 0.498018 1.013335 0.041 Uiso calc U . R 1 . .
H H11C 0.681158 0.506184 0.985442 0.041 Uiso calc U . R 1 . .
C C12 0.73710(7) 0.49962(7) 0.85802(7) 0.0144(4) Uani d . . . 1 . .
C C13 0.75180(7) 0.52561(7) 0.82584(7) 0.0168(5) Uani d . . . 1 . .
C C14 0.78768(8) 0.51340(7) 0.80402(8) 0.0191(5) Uani d . . . 1 . .
H H14 0.797496 0.530245 0.781638 0.023 Uiso calc U . R 1 . .
C C15 0.80911(8) 0.47740(8) 0.81432(8) 0.0196(5) Uani d . . . 1 . .
H H15 0.832914 0.469125 0.79864 0.024 Uiso calc U . R 1 . .
C C16 0.79556(8) 0.45349(7) 0.84772(8) 0.0185(5) Uani d . . . 1 . .
H H16 0.810952 0.429335 0.855498 0.022 Uiso calc U . R 1 . .
C C17 0.75981(7) 0.46411(7) 0.87015(7) 0.0166(5) Uani d . . . 1 . .
C C18 0.74855(8) 0.43872(7) 0.90875(8) 0.0186(5) Uani d . . . 1 . .
H H18 0.719469 0.446364 0.917235 0.022 Uiso calc U . R 1 . .
C C19 0.74990(9) 0.39135(8) 0.90116(9) 0.0241(5) Uani d . . . 1 . .
H H19A 0.732695 0.384425 0.876801 0.036 Uiso calc U . R 1 . .
H H19B 0.739059 0.37676 0.925796 0.036 Uiso calc U . R 1 . .
H H19C 0.778806 0.382658 0.896045 0.036 Uiso calc U . R 1 . .
C C20 0.77815(8) 0.45079(9) 0.94450(8) 0.0244(5) Uani d . . . 1 . .
H H20A 0.806727 0.442434 0.937352 0.037 Uiso calc U . R 1 . .
H H20B 0.769478 0.436548 0.970179 0.037 Uiso calc U . R 1 . .
H H20C 0.777152 0.481087 0.948797 0.037 Uiso calc U . R 1 . .
C C21 0.73326(8) 0.56810(8) 0.81567(8) 0.0212(5) Uani d . . . 1 . .
H H21 0.706265 0.571006 0.831122 0.025 Uiso calc U . R 1 . .
C C22 0.72467(9) 0.57449(9) 0.76886(9) 0.0306(6) Uani d . . . 1 . .
H H22A 0.751137 0.574093 0.753478 0.046 Uiso calc U . R 1 . .
H H22B 0.7108 0.601451 0.76462 0.046 Uiso calc U . R 1 . .
H H22C 0.706588 0.551992 0.75864 0.046 Uiso calc U . R 1 . .
C C23 0.76353(9) 0.60198(8) 0.83153(10) 0.0301(6) Uani d . . . 1 . .
H H23A 0.766342 0.59973 0.861935 0.045 Uiso calc U . R 1 . .
H H23B 0.752572 0.62964 0.824312 0.045 Uiso calc U . R 1 . .
H H23C 0.790935 0.598122 0.818434 0.045 Uiso calc U . R 1 . .
C C24 0.84799(8) 0.53557(8) 0.89799(8) 0.0229(5) Uani d . . . 1 . .
H H24A 0.821019 0.542259 0.884413 0.028 Uiso calc U . R 1 . .
H H24B 0.846416 0.507054 0.909857 0.028 Uiso calc U . R 1 . .
C C25 0.88355(8) 0.53894(9) 0.86716(8) 0.0269(6) Uani d . . . 1 . .
H H25A 0.879861 0.563097 0.848201 0.032 Uiso calc U . R 1 . .
H H25B 0.886487 0.51312 0.850385 0.032 Uiso calc U . R 1 . .
C C26 0.92097(9) 0.54518(9) 0.89652(9) 0.0287(6) Uani d . . . 1 . .
H H26A 0.931249 0.518174 0.907543 0.034 Uiso calc U . R 1 . .
H H26B 0.944156 0.559838 0.882236 0.034 Uiso calc U . R 1 . .
C C27 0.90216(8) 0.57211(8) 0.93126(9) 0.0257(5) Uani d . . . 1 . .
H H27A 0.913519 0.563637 0.958751 0.031 Uiso calc U . R 1 . .
H H27B 0.90891 0.601925 0.926579 0.031 Uiso calc U . R 1 . .
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'
N N 0.0311 0.0180 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Na1 O1 . 48_654 111.26(7) ?
O2 Na1 O1 . 27_646 123.34(8) ?
O1 Na1 O1 48_654 27_646 102.65(7) ?
O2 Na1 O3 . . 87.97(7) ?
O1 Na1 O3 48_654 . 107.73(7) ?
O1 Na1 O3 27_646 . 123.22(7) ?
O2 Na1 C1 . . 23.13(6) ?
O1 Na1 C1 48_654 . 99.97(7) ?
O1 Na1 C1 27_646 . 109.49(7) ?
O3 Na1 C1 . . 110.88(7) ?
O2 Na1 O1 . . 47.90(6) ?
O1 Na1 O1 48_654 . 85.65(6) ?
O1 Na1 O1 27_646 . 93.33(6) ?
O3 Na1 O1 . . 135.08(6) ?
C1 Na1 O1 . . 24.78(5) ?
O2 Na1 Na1 . 22_466 78.70(6) ?
O1 Na1 Na1 48_654 22_466 43.67(5) ?
O1 Na1 Na1 27_646 22_466 98.54(5) ?
O3 Na1 Na1 . 22_466 136.05(6) ?
C1 Na1 Na1 . 22_466 60.13(5) ?
O1 Na1 Na1 . 22_466 42.08(3) ?
O2 Na1 Na1 . 48_654 134.73(5) ?
O1 Na1 Na1 48_654 48_654 59.67(5) ?
O1 Na1 Na1 27_646 48_654 43.11(4) ?
O3 Na1 Na1 . 48_654 137.16(6) ?
C1 Na1 Na1 . 48_654 111.64(5) ?
O1 Na1 Na1 . 48_654 86.96(4) ?
Na1 Na1 Na1 22_466 48_654 65.82(3) ?
O2 Na1 Na1 . 27_646 80.55(5) ?
O1 Na1 Na1 48_654 27_646 91.32(5) ?
O1 Na1 Na1 27_646 27_646 54.07(5) ?
O3 Na1 Na1 . 27_646 160.37(5) ?
C1 Na1 Na1 . 27_646 59.61(5) ?
O1 Na1 Na1 . 27_646 39.43(4) ?
Na1 Na1 Na1 22_466 27_646 57.089(14) ?
Na1 Na1 Na1 48_654 27_646 57.088(14) ?
C1 O1 Na1 . 22_466 123.62(15) ?
C1 O1 Na1 . 27_646 134.52(15) ?
Na1 O1 Na1 22_466 27_646 93.22(7) ?
C1 O1 Na1 . . 77.36(13) ?
Na1 O1 Na1 22_466 . 78.25(5) ?
Na1 O1 Na1 27_646 . 86.49(6) ?
C1 O2 Na1 . . 111.75(14) ?
C27 O3 C24 . . 108.90(19) ?
C27 O3 Na1 . . 136.02(16) ?
C24 O3 Na1 . . 115.05(14) ?
C2 N1 C12 . . 127.56(19) ?
C2 N1 C5 . . 113.19(19) ?
C12 N1 C5 . . 118.20(18) ?
O2 C1 O1 . . 122.9(2) ?
O2 C1 C2 . . 118.7(2) ?
O1 C1 C2 . . 118.3(2) ?
O2 C1 Na1 . . 45.12(11) ?
O1 C1 Na1 . . 77.86(13) ?
C2 C1 Na1 . . 163.70(16) ?
N1 C2 C1 . . 124.7(2) ?
N1 C2 C3 . . 109.7(2) ?
C1 C2 C3 . . 125.4(2) ?
C2 C3 C4 . . 102.64(19) ?
C2 C3 C10 . . 113.23(19) ?
C4 C3 C10 . . 109.97(19) ?
C2 C3 C8 . . 109.60(19) ?
C4 C3 C8 . . 111.98(19) ?
C10 C3 C8 . . 109.3(2) ?
C5 C4 C3 . . 108.07(19) ?
C5 C4 H4A . . 110.1 ?
C3 C4 H4A . . 110.1 ?
C5 C4 H4B . . 110.1 ?
C3 C4 H4B . . 110.1 ?
H4A C4 H4B . . 108.4 ?
N1 C5 C6 . . 112.97(19) ?
N1 C5 C7 . . 111.4(2) ?
C6 C5 C7 . . 107.8(2) ?
N1 C5 C4 . . 101.67(18) ?
C6 C5 C4 . . 111.1(2) ?
C7 C5 C4 . . 111.86(19) ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C5 C7 H7A . . 109.5 ?
C5 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C5 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C9 C8 C3 . . 114.6(2) ?
C9 C8 H8A . . 108.6 ?
C3 C8 H8A . . 108.6 ?
C9 C8 H8B . . 108.6 ?
C3 C8 H8B . . 108.6 ?
H8A C8 H8B . . 107.6 ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C11 C10 C3 . . 114.7(2) ?
C11 C10 H10A . . 108.6 ?
C3 C10 H10A . . 108.6 ?
C11 C10 H10B . . 108.6 ?
C3 C10 H10B . . 108.6 ?
H10A C10 H10B . . 107.6 ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C17 C12 C13 . . 120.6(2) ?
C17 C12 N1 . . 118.8(2) ?
C13 C12 N1 . . 120.5(2) ?
C14 C13 C12 . . 118.4(2) ?
C14 C13 C21 . . 117.6(2) ?
C12 C13 C21 . . 123.8(2) ?
C15 C14 C13 . . 121.4(2) ?
C15 C14 H14 . . 119.3 ?
C13 C14 H14 . . 119.3 ?
C14 C15 C16 . . 119.3(2) ?
C14 C15 H15 . . 120.3 ?
C16 C15 H15 . . 120.3 ?
C15 C16 C17 . . 121.4(2) ?
C15 C16 H16 . . 119.3 ?
C17 C16 H16 . . 119.3 ?
C16 C17 C12 . . 118.7(2) ?
C16 C17 C18 . . 118.9(2) ?
C12 C17 C18 . . 122.3(2) ?
C17 C18 C20 . . 108.9(2) ?
C17 C18 C19 . . 113.1(2) ?
C20 C18 C19 . . 110.4(2) ?
C17 C18 H18 . . 108.1 ?
C20 C18 H18 . . 108.1 ?
C19 C18 H18 . . 108.1 ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C18 C20 H20A . . 109.5 ?
C18 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C18 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C13 C21 C22 . . 113.4(2) ?
C13 C21 C23 . . 108.3(2) ?
C22 C21 C23 . . 109.9(2) ?
C13 C21 H21 . . 108.4 ?
C22 C21 H21 . . 108.4 ?
C23 C21 H21 . . 108.4 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C21 C23 H23A . . 109.5 ?
C21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
O3 C24 C25 . . 104.8(2) ?
O3 C24 H24A . . 110.8 ?
C25 C24 H24A . . 110.8 ?
O3 C24 H24B . . 110.8 ?
C25 C24 H24B . . 110.8 ?
H24A C24 H24B . . 108.9 ?
C24 C25 C26 . . 101.4(2) ?
C24 C25 H25A . . 111.5 ?
C26 C25 H25A . . 111.5 ?
C24 C25 H25B . . 111.5 ?
C26 C25 H25B . . 111.5 ?
H25A C25 H25B . . 109.3 ?
C27 C26 C25 . . 102.2(2) ?
C27 C26 H26A . . 111.3 ?
C25 C26 H26A . . 111.3 ?
C27 C26 H26B . . 111.3 ?
C25 C26 H26B . . 111.3 ?
H26A C26 H26B . . 109.2 ?
O3 C27 C26 . . 107.0(2) ?
O3 C27 H27A . . 110.3 ?
C26 C27 H27A . . 110.3 ?
O3 C27 H27B . . 110.3 ?
C26 C27 H27B . . 110.3 ?
H27A C27 H27B . . 108.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Na1 O2 . 2.2838(19) ?
Na1 O1 48_654 2.3288(18) ?
Na1 O1 27_646 2.3528(19) ?
Na1 O3 . 2.400(2) ?
Na1 C1 . 2.994(2) ?
Na1 O1 . 2.9994(18) ?
Na1 Na1 22_466 3.4022(15) ?
Na1 Na1 48_654 3.4022(15) ?
Na1 Na1 27_646 3.6970(18) ?
O1 C1 . 1.286(3) ?
O2 C1 . 1.266(3) ?
O3 C27 . 1.437(3) ?
O3 C24 . 1.447(3) ?
N1 C2 . 1.385(3) ?
N1 C12 . 1.445(3) ?
N1 C5 . 1.494(3) ?
C1 C2 . 1.458(3) ?
C2 C3 . 1.519(3) ?
C3 C4 . 1.545(3) ?
C3 C10 . 1.548(3) ?
C3 C8 . 1.553(3) ?
C4 C5 . 1.530(3) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.528(3) ?
C5 C7 . 1.528(3) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 C9 . 1.533(3) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 C11 . 1.524(3) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 C17 . 1.404(3) ?
C12 C13 . 1.405(3) ?
C13 C14 . 1.400(3) ?
C13 C21 . 1.519(3) ?
C14 C15 . 1.381(3) ?
C14 H14 . 0.95 ?
C15 C16 . 1.385(3) ?
C15 H15 . 0.95 ?
C16 C17 . 1.393(3) ?
C16 H16 . 0.95 ?
C17 C18 . 1.522(3) ?
C18 C20 . 1.535(3) ?
C18 C19 . 1.536(3) ?
C18 H18 . 1.0 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 C22 . 1.537(4) ?
C21 C23 . 1.540(3) ?
C21 H21 . 1.0 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 C25 . 1.510(3) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C26 . 1.536(4) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 C27 . 1.530(4) ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Na1 O2 C1 O1 . . . . 3.1(3) ?
Na1 O2 C1 C2 . . . . -177.01(16) ?
Na1 O1 C1 O2 22_466 . . . 64.2(3) ?
Na1 O1 C1 O2 27_646 . . . -74.3(3) ?
Na1 O1 C1 O2 . . . . -2.3(2) ?
Na1 O1 C1 C2 22_466 . . . -115.7(2) ?
Na1 O1 C1 C2 27_646 . . . 105.8(2) ?
Na1 O1 C1 C2 . . . . 177.9(2) ?
Na1 O1 C1 Na1 22_466 . . . 66.44(13) ?
Na1 O1 C1 Na1 27_646 . . . -72.03(18) ?
C12 N1 C2 C1 . . . . -12.3(4) ?
C5 N1 C2 C1 . . . . 179.8(2) ?
C12 N1 C2 C3 . . . . 172.1(2) ?
C5 N1 C2 C3 . . . . 4.2(3) ?
O2 C1 C2 N1 . . . . -2.3(3) ?
O1 C1 C2 N1 . . . . 177.6(2) ?
Na1 C1 C2 N1 . . . . -9.9(7) ?
O2 C1 C2 C3 . . . . 172.6(2) ?
O1 C1 C2 C3 . . . . -7.5(3) ?
Na1 C1 C2 C3 . . . . 165.0(4) ?
N1 C2 C3 C4 . . . . 9.7(2) ?
C1 C2 C3 C4 . . . . -165.9(2) ?
N1 C2 C3 C10 . . . . 128.2(2) ?
C1 C2 C3 C10 . . . . -47.4(3) ?
N1 C2 C3 C8 . . . . -109.5(2) ?
C1 C2 C3 C8 . . . . 75.0(3) ?
C2 C3 C4 C5 . . . . -19.6(2) ?
C10 C3 C4 C5 . . . . -140.4(2) ?
C8 C3 C4 C5 . . . . 97.8(2) ?
C2 N1 C5 C6 . . . . -135.3(2) ?
C12 N1 C5 C6 . . . . 55.5(3) ?
C2 N1 C5 C7 . . . . 103.1(2) ?
C12 N1 C5 C7 . . . . -66.0(3) ?
C2 N1 C5 C4 . . . . -16.2(2) ?
C12 N1 C5 C4 . . . . 174.67(19) ?
C3 C4 C5 N1 . . . . 21.7(2) ?
C3 C4 C5 C6 . . . . 142.1(2) ?
C3 C4 C5 C7 . . . . -97.3(2) ?
C2 C3 C8 C9 . . . . 175.8(2) ?
C4 C3 C8 C9 . . . . 62.5(3) ?
C10 C3 C8 C9 . . . . -59.6(3) ?
C2 C3 C10 C11 . . . . -44.5(3) ?
C4 C3 C10 C11 . . . . 69.7(3) ?
C8 C3 C10 C11 . . . . -167.0(2) ?
C2 N1 C12 C17 . . . . 104.6(3) ?
C5 N1 C12 C17 . . . . -88.1(3) ?
C2 N1 C12 C13 . . . . -79.4(3) ?
C5 N1 C12 C13 . . . . 88.0(3) ?
C17 C12 C13 C14 . . . . 5.1(3) ?
N1 C12 C13 C14 . . . . -170.9(2) ?
C17 C12 C13 C21 . . . . -169.4(2) ?
N1 C12 C13 C21 . . . . 14.6(3) ?
C12 C13 C14 C15 . . . . -1.9(3) ?
C21 C13 C14 C15 . . . . 173.0(2) ?
C13 C14 C15 C16 . . . . -1.9(4) ?
C14 C15 C16 C17 . . . . 2.5(4) ?
C15 C16 C17 C12 . . . . 0.7(3) ?
C15 C16 C17 C18 . . . . -174.9(2) ?
C13 C12 C17 C16 . . . . -4.6(3) ?
N1 C12 C17 C16 . . . . 171.5(2) ?
C13 C12 C17 C18 . . . . 170.9(2) ?
N1 C12 C17 C18 . . . . -13.0(3) ?
C16 C17 C18 C20 . . . . 74.8(3) ?
C12 C17 C18 C20 . . . . -100.7(3) ?
C16 C17 C18 C19 . . . . -48.4(3) ?
C12 C17 C18 C19 . . . . 136.1(2) ?
C14 C13 C21 C22 . . . . 53.2(3) ?
C12 C13 C21 C22 . . . . -132.2(2) ?
C14 C13 C21 C23 . . . . -69.1(3) ?
C12 C13 C21 C23 . . . . 105.5(3) ?
C27 O3 C24 C25 . . . . -26.0(3) ?
Na1 O3 C24 C25 . . . . 155.85(17) ?
O3 C24 C25 C26 . . . . 38.6(3) ?
C24 C25 C26 C27 . . . . -36.3(3) ?
C24 O3 C27 C26 . . . . 2.1(3) ?
Na1 O3 C27 C26 . . . . 179.74(17) ?
C25 C26 C27 O3 . . . . 21.9(3) ?
