#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/81/7118129.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_7118129
loop_
_publ_author_name
'Siman, Peter'
'Trickett, Christopher A.'
'Furukawa, Hiroyasu'
'Yaghi, Omar M.'
_publ_section_title
;
 l-Aspartate links for stable sodium metal-organic frameworks.
;
_journal_issue                   98
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              17463
_journal_page_last               17466
_journal_paper_doi               10.1039/c5cc07578e
_journal_volume                  51
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C22.25 H19.25 N2 Na4 O11.5'
_chemical_formula_sum            'C22.25 H19.25 N2 Na4 O11.5'
_chemical_formula_weight         590.61
_chemical_name_common            'MOF-706 after supercritical CO2'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-08-18
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-08-24 deposited with the CCDC.
2015-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.274(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.9807(16)
_cell_length_b                   5.2345(6)
_cell_length_c                   21.796(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1349.0(3)
_computing_cell_refinement       'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX2 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_molecular_graphics
;
Bruker SHELXTL Bruker-AXS, Madison WI
Diamond - Crystal and Molecular Structure Visualization
Crystal Impact - Dr. H. Putz & Dr. K. Brandenburg GbR, Kreuzherrenstr. 
102, 53227 Bonn, Germany
http://www.crystalimpact.com/diamond
and local programs
;
_computing_publication_material  'Bruker SHELXTL Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT 2014/4 Bruker-AXS, Madison WI'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.03330
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_av_unetI/netI     0.1047
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6359
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        28.177
_diffrn_reflns_theta_max         28.238
_diffrn_reflns_theta_min         2.504
_diffrn_source
;
Advanced Light Source, station 11.3.1
;
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1184 before and 0.0852 after correction.
The Ratio of minimum to maximum transmission is 0.8113.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       Needle
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.157
_refine_ls_abs_structure_details
;
 Flack x determined using 491 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.4(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.273
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         1980
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      1.231
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.1176
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2970
_refine_ls_wR_factor_ref         0.3174
_reflns_Friedel_coverage         0.654
_reflns_Friedel_fraction_full    0.933
_reflns_Friedel_fraction_max     0.859
_reflns_number_gt                1507
_reflns_number_total             1980
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc07578e2.cif
_cod_data_source_block           MOF-706_sc
_cod_original_cell_volume        1349.1(3)
_cod_original_formula_sum        'C22.25 H19.25 N2 Na4 O11.50'
_cod_database_code               7118129
_shelxl_version_number           2014/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.995
_shelx_estimated_absorpt_t_min   0.982
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C12-C13A \\sim C13A-C14A \\sim C14A-C15 \\sim C15-C16A \\sim C16A-C17A \\sim
C17A-C12 \\sim C12-C13B
 \\sim C13B-C14B \\sim C14B-C15 \\sim C15-C16B \\sim C16B-C17B \\sim C17B-C12
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C13B) = Uanis(C13A)
Uanis(C14A) = Uanis(C14B)
Uanis(C16B) = Uanis(C16A)
Uanis(C17B) = Uanis(C17A)
Uanis(C4) = Uanis(C21) = Uanis(C22)
Uanis(O6) = Uanis(O5)
Uanis(N1) = Uanis(N2)
Uanis(O9) = Uanis(O20)
Uanis(C2) = Uanis(C20)
Uanis(C3) = Uanis(C19)
4. Rigid body (RIGU) restrains
 C12, C13B, C17B, C16B, C14B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C18, O9, O20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6, C11, C10, C9, C8, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O9(0.5) C17A(0.5) H17A(0.5) C13A(0.5) H13A(0.5) O7(0.5) H7A(0.5)
 C14A(0.5) H14A(0.5) C16A(0.5) H16A(0.5) C23(0.25) H23A(0.25) H23B(0.25)
 H23C(0.25) C13B(0.5) H13B(0.5) C16B(0.5) H16B(0.5) C14B(0.5) H14B(0.5)
 C17B(0.5) H17B(0.5) O20(0.5)
6.a Ternary CH refined with riding coordinates:
 C3(H3), C19(H19)
6.b Secondary CH2 refined with riding coordinates:
 O12(H12A,H12B), C2(H2A,H2B), C20(H20A,H20B)
6.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C7(H7), C8(H8), C11(H11), C10(H10), C17A(H17A), C13A(H13A),
 C14A(H14A), C16A(H16A), C13B(H13B), C16B(H16B), C14B(H14B), C17B(H17B)
6.d Tetrahedral OH refined with riding coordinates:
 O7(H7A)
6.e Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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 0.5893(7) -0.306(2) 0.0291(3) 0.040(3) Uani 1 1 d . . . . .
Na2 Na 0.3229(7) 0.723(2) 0.0685(4) 0.048(3) Uani 1 1 d . . . . .
Na4 Na 0.1104(9) 1.170(2) 0.9680(4) 0.064(3) Uani 1 1 d . . . . .
Na3 Na 0.1576(10) 0.776(3) 0.1897(5) 0.079(4) Uani 1 1 d . . . . .
O1 O 0.4875(13) -0.010(3) 0.0722(8) 0.038(5) Uani 1 1 d . . . . .
O11 O 0.2605(13) 0.897(4) 0.9681(8) 0.042(5) Uani 1 1 d . . . . .
O10 O 0.2546(13) 0.475(3) 0.9660(8) 0.044(5) Uani 1 1 d . . . . .
O2 O 0.4678(15) 0.420(4) 0.0770(8) 0.045(5) Uani 1 1 d . . . . .
O4 O 0.2105(16) 0.479(4) 0.1254(9) 0.062(6) Uani 1 1 d . . . . .
N1 N 0.3740(18) 0.316(5) 0.2531(9) 0.052(4) Uani 1 1 d . . . . .
H1 H 0.3855 0.1661 0.2715 0.062 Uiso 1 1 calc R . . . .
O8 O 0.3340(17) 0.730(4) 0.2654(8) 0.067(6) Uani 1 1 d . . . . .
O3 O 0.2533(17) 0.043(4) 0.1315(9) 0.060(6) Uani 1 1 d . . . . .
N2 N 0.2348(18) 0.493(4) 0.7709(10) 0.052(4) Uani 1 1 d . . . . .
H2 H 0.2319 0.6460 0.7541 0.062 Uiso 1 1 calc R . . . .
O12 O 0.0203(16) 1.308(4) 1.0518(8) 0.079(6) Uani 1 1 d . . . . .
H12A H 0.0799 1.3537 1.0871 0.094 Uiso 1 1 calc R . . . .
H12B H -0.0219 1.1612 1.0653 0.094 Uiso 1 1 calc R . . . .
C12 C 0.318(2) 0.402(5) 0.5477(11) 0.057(8) Uani 1 1 d D U . . .
C21 C 0.249(2) 0.701(9) 0.9393(12) 0.064(5) Uani 1 1 d . . . . .
C7 C 0.396(2) 0.282(5) 0.3905(10) 0.046(7) Uani 1 1 d . U . . .
H7 H 0.4395 0.1601 0.3724 0.055 Uiso 1 1 calc R . . . .
C9 C 0.327(2) 0.420(5) 0.4811(11) 0.043(6) Uani 1 1 d . U . . .
C1 C 0.4784(17) 0.208(8) 0.1007(10) 0.031(6) Uani 1 1 d . . . . .
C15 C 0.283(2) 0.345(5) 0.6741(11) 0.055(8) Uani 1 1 d D . . . .
C5 C 0.348(2) 0.511(7) 0.2856(13) 0.050(8) Uani 1 1 d . . . . .
C2 C 0.479(2) 0.184(6) 0.1710(9) 0.046(5) Uani 1 1 d . . . . .
H2A H 0.4709 0.0026 0.1822 0.055 Uiso 1 1 calc R . . . .
H2B H 0.5522 0.2474 0.1939 0.055 Uiso 1 1 calc R . . . .
C6 C 0.344(2) 0.468(6) 0.3537(12) 0.055(8) Uani 1 1 d . U . . .
C20 C 0.225(2) 0.719(6) 0.8685(9) 0.046(5) Uani 1 1 d . . . . .
H20A H 0.2902 0.8066 0.8545 0.055 Uiso 1 1 calc R . . . .
H20B H 0.1580 0.8286 0.8566 0.055 Uiso 1 1 calc R . . . .
C3 C 0.385(2) 0.336(6) 0.1882(11) 0.058(6) Uani 1 1 d . . . . .
H3 H 0.4028 0.5190 0.1810 0.070 Uiso 1 1 calc R . . . .
C18 C 0.266(3) 0.292(8) 0.7374(13) 0.072(9) Uani 1 1 d . U . . .
O9 O 0.308(5) 0.074(11) 0.766(3) 0.080(12) Uani 0.5 1 d . U P A 1
C8 C 0.389(2) 0.259(6) 0.4516(10) 0.061(8) Uani 1 1 d . U . . .
H8 H 0.4298 0.1245 0.4747 0.073 Uiso 1 1 calc R . . . .
O5 O -0.025(2) 0.866(5) 0.1224(11) 0.118(7) Uani 1 1 d . . . . .
C11 C 0.277(2) 0.635(5) 0.3834(11) 0.057(8) Uani 1 1 d . U . . .
H11 H 0.2353 0.7647 0.3594 0.068 Uiso 1 1 calc R . . . .
C4 C 0.270(3) 0.275(8) 0.1433(12) 0.064(5) Uani 1 1 d . . . . .
C10 C 0.270(2) 0.618(6) 0.4450(12) 0.065(8) Uani 1 1 d . U . . .
H10 H 0.2272 0.7401 0.4636 0.078 Uiso 1 1 calc R . . . .
C19 C 0.206(3) 0.466(6) 0.8336(11) 0.058(6) Uani 1 1 d . . . . .
H19 H 0.2468 0.3217 0.8572 0.070 Uiso 1 1 calc R . . . .
O6 O -0.005(3) 0.949(6) 0.2248(12) 0.118(7) Uani 1 1 d . . . . .
C17A C 0.392(5) 0.252(12) 0.589(3) 0.06(2) Uani 0.5 1 d D . P B -1
H17A H 0.4549 0.1712 0.5757 0.078 Uiso 0.5 1 calc R . P B -1
C13A C 0.228(8) 0.522(19) 0.570(4) 0.13(4) Uani 0.5 1 d D . P B -1
H13A H 0.1809 0.6368 0.5438 0.151 Uiso 0.5 1 calc R . P B -1
O7 O 0.085(3) 0.448(9) 0.2541(15) 0.085(14) Uani 0.5 1 d . . P . .
H7A H 0.1077 0.3121 0.2395 0.128 Uiso 0.5 1 calc R . P . .
C14A C 0.206(7) 0.475(16) 0.630(3) 0.09(3) Uani 0.5 1 d D . P B -1
H14A H 0.1375 0.5336 0.6413 0.113 Uiso 0.5 1 calc R . P B -1
C16A C 0.372(9) 0.22(2) 0.650(4) 0.10(4) Uani 0.5 1 d D . P B -1
H16A H 0.4206 0.1147 0.6771 0.116 Uiso 0.5 1 calc R . P B -1
C23 C 0.000(10) 0.38(3) 0.301(5) 0.07(4) Uiso 0.25 1 d . . P . .
H23A H -0.0745 0.4525 0.2860 0.110 Uiso 0.25 1 calc GR . P . .
H23B H 0.0292 0.4525 0.3424 0.110 Uiso 0.25 1 calc GR . P . .
H23C H -0.0060 0.1943 0.3049 0.110 Uiso 0.25 1 calc GR . P . .
C13B C 0.277(10) 0.596(16) 0.582(3) 0.13(4) Uani 0.5 1 d D U P B 1
H13B H 0.2585 0.7539 0.5613 0.151 Uiso 0.5 1 calc R . P B 1
C16B C 0.329(11) 0.149(15) 0.642(4) 0.10(4) Uani 0.5 1 d D U P B 1
H16B H 0.3522 -0.0043 0.6632 0.116 Uiso 0.5 1 calc R . P B 1
C14B C 0.260(8) 0.578(10) 0.644(3) 0.09(3) Uani 0.5 1 d D U P B 1
H14B H 0.2331 0.7201 0.6642 0.113 Uiso 0.5 1 calc R . P B 1
C17B C 0.342(6) 0.169(10) 0.579(3) 0.06(2) Uani 0.5 1 d D U P B 1
H17B H 0.3677 0.0265 0.5580 0.078 Uiso 0.5 1 calc R . P B 1
C22 C -0.071(3) 0.933(6) 0.1739(14) 0.064(5) Uani 1 1 d . . . . .
O20 O 0.246(5) 0.082(12) 0.755(3) 0.080(12) Uani 0.5 1 d . U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0080 0.0040 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.0150 0.0080 'Calculated using XDISP in WinGX (Farrugia, 1999)'
O O 0.0240 0.0140 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Na Na 0.0730 0.0550 'Calculated using XDISP in WinGX (Farrugia, 1999)'
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
Na1 Na1 Na1 97.2(4) 2_645 2_655
Na1 Na1 Na2 58.7(2) 2_645 2_635
Na1 Na1 Na2 122.0(4) 2_655 2_635
Na1 Na1 Na4 126.0(3) 2_655 2_636
Na1 Na1 Na4 122.3(3) 2_645 2_636
Na2 Na1 Na1 65.4(3) 1_545 2_645
Na2 Na1 Na1 61.2(3) 1_545 2_655
Na2 Na1 Na2 124.1(3) 1_545 2_635
Na2 Na1 Na4 65.8(3) 2_635 2_636
Na2 Na1 Na4 164.8(3) 1_545 2_636
O1 Na1 Na1 108.9(6) . 2_645
O1 Na1 Na1 40.4(5) 2_645 2_645
O1 Na1 Na1 45.5(4) . 2_655
O1 Na1 Na1 83.3(5) 2_645 2_655
O1 Na1 Na2 90.8(5) 2_645 1_545
O1 Na1 Na2 44.2(5) . 1_545
O1 Na1 Na2 163.8(6) . 2_635
O1 Na1 Na2 43.0(4) 2_645 2_635
O1 Na1 Na4 128.5(6) . 2_636
O1 Na1 Na4 103.1(5) 2_645 2_636
O1 Na1 O1 120.9(5) . 2_645
O1 Na1 O11 153.4(6) . 2_636
O1 Na1 O10 91.8(7) . 2_646
O1 Na1 O2 79.8(6) . 1_545
O1 Na1 O2 88.6(7) . 2_645
O1 Na1 O2 53.0(5) 2_645 2_645
O1 Na1 C1 108.2(8) . 2_645
O1 Na1 C1 27.8(8) 2_645 2_645
O11 Na1 Na1 86.3(4) 2_636 2_645
O11 Na1 Na1 156.9(6) 2_636 2_655
O11 Na1 Na2 138.9(6) 2_636 1_545
O11 Na1 Na2 42.1(4) 2_636 2_635
O11 Na1 Na4 39.0(5) 2_636 2_636
O11 Na1 O1 84.9(6) 2_636 2_645
O11 Na1 O2 114.4(6) 2_636 2_645
O11 Na1 O2 96.2(7) 2_636 1_545
O11 Na1 C1 97.8(8) 2_636 2_645
O10 Na1 Na1 156.4(6) 2_646 2_645
O10 Na1 Na1 89.1(4) 2_646 2_655
O10 Na1 Na2 98.7(5) 2_646 2_635
O10 Na1 Na2 136.0(6) 2_646 1_545
O10 Na1 Na4 40.5(5) 2_646 2_636
O10 Na1 O1 118.8(6) 2_646 2_645
O10 Na1 O11 79.4(6) 2_646 2_636
O10 Na1 O2 81.4(6) 2_646 2_645
O10 Na1 O2 151.9(6) 2_646 1_545
O10 Na1 C1 97.3(8) 2_646 2_645
O2 Na1 Na1 47.9(4) 1_545 2_645
O2 Na1 Na1 103.1(6) 1_545 2_655
O2 Na1 Na1 43.4(5) 2_645 2_655
O2 Na1 Na1 87.7(6) 2_645 2_645
O2 Na1 Na2 42.7(5) 1_545 1_545
O2 Na1 Na2 96.0(6) 1_545 2_635
O2 Na1 Na2 80.9(5) 2_645 2_635
O2 Na1 Na2 94.6(5) 2_645 1_545
O2 Na1 Na4 130.4(6) 1_545 2_636
O2 Na1 Na4 98.7(5) 2_645 2_636
O2 Na1 O1 88.0(7) 1_545 2_645
O2 Na1 O2 124.7(5) 1_545 2_645
O2 Na1 C1 110.8(8) 1_545 2_645
O2 Na1 C1 25.7(7) 2_645 2_645
C1 Na1 Na1 66.0(8) 2_645 2_645
C1 Na1 Na1 63.6(7) 2_645 2_655
C1 Na1 Na2 58.5(7) 2_645 2_635
C1 Na1 Na2 96.9(5) 2_645 1_545
C1 Na1 Na4 98.3(5) 2_645 2_636
Na1 Na2 Na1 57.9(2) 1_565 2_655
Na1 Na2 Na1 92.1(3) 2_665 2_655
Na1 Na2 Na1 60.1(2) 1_565 2_665
Na1 Na2 Na3 147.0(3) 1_565 .
Na1 Na2 Na3 130.5(4) 2_665 .
Na3 Na2 Na1 136.1(4) . 2_655
O1 Na2 Na1 98.3(5) 1_565 2_655
O1 Na2 Na1 45.0(4) 1_565 2_665
O1 Na2 Na1 41.0(5) 1_565 1_565
O1 Na2 Na3 118.7(6) 1_565 .
O1 Na2 O10 117.5(6) 1_565 1_554
O1 Na2 C21 100.4(9) 1_565 1_554
O1 Na2 C4 133.0(8) 1_565 .
O11 Na2 Na1 87.4(5) 1_554 1_565
O11 Na2 Na1 80.5(5) 1_554 2_655
O11 Na2 Na1 42.0(5) 1_554 2_665
O11 Na2 Na3 121.6(5) 1_554 .
O11 Na2 O1 86.7(6) 1_554 1_565
O11 Na2 O10 52.5(6) 1_554 1_554
O11 Na2 O3 100.0(7) 1_554 1_565
O11 Na2 C21 25.0(9) 1_554 1_554
O11 Na2 C4 137.9(8) 1_554 .
O10 Na2 Na1 85.1(5) 1_554 2_665
O10 Na2 Na1 38.8(4) 1_554 2_655
O10 Na2 Na1 86.5(4) 1_554 1_565
O10 Na2 Na3 122.8(5) 1_554 .
O10 Na2 C21 27.7(9) 1_554 1_554
O10 Na2 C4 90.7(8) 1_554 .
O2 Na2 Na1 43.1(4) . 2_655
O2 Na2 Na1 44.1(6) . 1_565
O2 Na2 Na1 103.4(6) . 2_665
O2 Na2 Na3 119.3(6) . .
O2 Na2 O1 78.2(6) . 1_565
O2 Na2 O11 116.9(7) . 1_554
O2 Na2 O10 81.7(6) . 1_554
O2 Na2 O4 94.0(8) . .
O2 Na2 O3 138.7(7) . 1_565
O2 Na2 C21 99.2(10) . 1_554
O2 Na2 C4 69.0(9) . .
O4 Na2 Na1 97.7(6) . 2_655
O4 Na2 Na1 162.0(6) . 2_665
O4 Na2 Na1 137.8(6) . 1_565
O4 Na2 Na3 38.4(5) . .
O4 Na2 O1 146.5(7) . 1_565
O4 Na2 O11 124.9(7) . 1_554
O4 Na2 O10 93.1(7) . 1_554
O4 Na2 O3 78.3(7) . 1_565
O4 Na2 C21 113.0(10) . 1_554
O4 Na2 C4 25.0(7) . .
O3 Na2 Na1 91.3(6) 1_565 2_665
O3 Na2 Na1 126.6(6) 1_565 1_565
O3 Na2 Na1 175.5(6) 1_565 2_655
O3 Na2 Na3 40.0(5) 1_565 .
O3 Na2 O1 86.3(7) 1_565 1_565
O3 Na2 O10 138.6(7) 1_565 1_554
O3 Na2 C21 121.3(11) 1_565 1_554
O3 Na2 C4 96.5(7) 1_565 .
C21 Na2 Na1 84.4(6) 1_554 1_565
C21 Na2 Na1 60.1(9) 1_554 2_665
C21 Na2 Na1 58.2(9) 1_554 2_655
C21 Na2 Na3 128.6(7) 1_554 .
C21 Na2 C4 117.0(12) 1_554 .
C4 Na2 Na1 112.8(7) . 1_565
C4 Na2 Na1 171.9(8) . 2_665
C4 Na2 Na1 80.3(7) . 2_655
C4 Na2 Na3 57.6(8) . .
Na1 Na4 Na2 56.3(2) 2_666 1_556
Na1 Na4 Na4 135.5(4) 2_666 2_547
Na1 Na4 Na4 131.9(3) 2_666 2_557
Na2 Na4 Na4 79.9(3) 1_556 2_547
Na2 Na4 Na4 126.4(4) 1_556 2_557
Na4 Na4 Na4 78.9(3) 2_557 2_547
O11 Na4 Na1 40.5(5) . 2_666
O11 Na4 Na2 34.8(4) . 1_556
O11 Na4 Na4 98.6(5) . 2_547
O11 Na4 Na4 160.1(7) . 2_557
O11 Na4 O10 81.1(7) . 1_565
O11 Na4 O12 129.8(8) . .
O11 Na4 O12 89.8(7) . 2_547
O11 Na4 C21 19.6(6) . .
O11 Na4 O5 121.2(9) . 2_556
O10 Na4 Na1 40.6(5) 1_565 2_666
O10 Na4 Na2 90.1(6) 1_565 1_556
O10 Na4 Na4 161.6(6) 1_565 2_547
O10 Na4 Na4 95.1(4) 1_565 2_557
O10 Na4 O12 165.7(7) 1_565 2_547
O10 Na4 O12 103.5(7) 1_565 .
O10 Na4 C21 96.6(8) 1_565 .
O12 Na4 Na1 123.6(6) . 2_666
O12 Na4 Na1 129.8(6) 2_547 2_666
O12 Na4 Na2 88.6(6) 2_547 1_556
O12 Na4 Na2 95.0(6) . 1_556
O12 Na4 Na4 30.9(4) 2_547 2_547
O12 Na4 Na4 32.0(5) . 2_557
O12 Na4 Na4 62.5(6) . 2_547
O12 Na4 Na4 97.1(6) 2_547 2_557
O12 Na4 O12 90.8(6) . 2_547
O12 Na4 C21 136.3(9) . .
O12 Na4 C21 72.4(9) 2_547 .
C21 Na4 Na1 57.4(7) . 2_666
C21 Na4 Na2 46.1(5) . 1_556
C21 Na4 Na4 166.0(7) . 2_557
C21 Na4 Na4 87.7(7) . 2_547
O5 Na4 Na1 107.7(8) 2_556 2_666
O5 Na4 Na2 156.0(8) 2_556 1_556
O5 Na4 Na4 110.5(8) 2_556 2_547
O5 Na4 Na4 77.6(8) 2_556 2_557
O5 Na4 O10 84.8(9) 2_556 1_565
O5 Na4 O12 90.6(9) 2_556 2_547
O5 Na4 O12 109.0(10) 2_556 .
O5 Na4 C21 111.1(9) 2_556 .
O4 Na3 Na2 40.4(5) . .
O4 Na3 O8 92.9(8) . .
O4 Na3 O3 82.1(7) . 1_565
O4 Na3 O5 94.2(9) . .
O4 Na3 O6 142.0(11) . .
O4 Na3 O7 91.8(13) . .
O4 Na3 C22 119.3(9) . .
O8 Na3 Na2 88.3(5) . .
O8 Na3 C22 144.7(9) . .
O3 Na3 Na2 41.9(6) 1_565 .
O3 Na3 O8 88.8(8) 1_565 .
O3 Na3 O5 91.6(9) 1_565 .
O3 Na3 O6 116.8(10) 1_565 .
O3 Na3 O7 170.2(12) 1_565 .
O3 Na3 C22 108.3(9) 1_565 .
O5 Na3 Na2 96.8(7) . .
O5 Na3 O8 172.8(9) . .
O5 Na3 C22 29.1(8) . .
O6 Na3 Na2 148.2(8) . .
O6 Na3 O8 118.6(9) . .
O6 Na3 O5 55.1(9) . .
O6 Na3 O7 72.5(13) . .
O6 Na3 C22 26.1(8) . .
O7 Na3 Na2 131.1(12) . .
O7 Na3 O8 83.9(11) . .
O7 Na3 O5 96.4(11) . .
O7 Na3 C22 81.3(12) . .
C22 Na3 Na2 125.2(7) . .
Na1 O1 Na1 94.2(7) . 2_655
Na1 O1 Na2 94.8(8) . 1_545
Na2 O1 Na1 92.0(6) 1_545 2_655
C1 O1 Na1 151.8(14) . .
C1 O1 Na1 89.9(14) . 2_655
C1 O1 Na2 112.9(13) . 1_545
Na1 O11 Na2 95.9(7) 2_666 1_556
Na4 O11 Na1 100.5(8) . 2_666
Na4 O11 Na2 111.7(7) . 1_556
C21 O11 Na1 126.6(18) . 2_666
C21 O11 Na2 98.5(18) . 1_556
C21 O11 Na4 120.5(18) . .
Na1 O10 Na2 97.8(6) 2_656 1_556
Na4 O10 Na1 98.9(7) 1_545 2_656
Na4 O10 Na2 116.9(7) 1_545 1_556
C21 O10 Na1 124.1(17) . 2_656
C21 O10 Na2 85.3(15) . 1_556
C21 O10 Na4 129.2(17) . 1_545
Na1 O2 Na1 88.7(6) 1_565 2_655
Na2 O2 Na1 93.2(8) . 1_565
Na2 O2 Na1 98.8(7) . 2_655
C1 O2 Na1 134.3(16) . 1_565
C1 O2 Na1 87.5(14) . 2_655
C1 O2 Na2 132.4(17) . .
Na3 O4 Na2 101.2(9) . .
C4 O4 Na2 105.6(17) . .
C4 O4 Na3 125.0(18) . .
C5 N1 H1 118.7 . .
C5 N1 C3 123(2) . .
C3 N1 H1 118.7 . .
C5 O8 Na3 112.4(18) . .
Na3 O3 Na2 98.1(8) 1_545 1_545
C4 O3 Na2 137.3(19) . 1_545
C4 O3 Na3 123.5(19) . 1_545
C18 N2 H2 118.3 . .
C18 N2 C19 123(2) . .
C19 N2 H2 118.3 . .
Na4 O12 Na4 117.0(8) . 2_557
Na4 O12 H12A 108.0 2_557 .
Na4 O12 H12A 108.0 . .
Na4 O12 H12B 108.0 2_557 .
Na4 O12 H12B 108.0 . .
H12A O12 H12B 107.3 . .
C17A C12 C9 122(3) . .
C17A C12 C13A 118(5) . .
C17A C12 C13B 108(5) . .
C17A C12 C17B 31(4) . .
C13A C12 C9 120(4) . .
C13A C12 C17B 110(5) . .
C13B C12 C9 124(4) . .
C13B C12 C13A 30(9) . .
C13B C12 C17B 116(5) . .
C17B C12 C9 119(4) . .
Na2 C21 Na4 81.7(10) 1_556 .
O11 C21 Na2 56.6(13) . 1_556
O11 C21 Na4 39.9(15) . .
O11 C21 O10 123(2) . .
O11 C21 C20 118(3) . .
O10 C21 Na2 67.0(13) . 1_556
O10 C21 Na4 128.0(17) . .
O10 C21 C20 120(3) . .
C20 C21 Na2 170(2) . 1_556
C20 C21 Na4 98(2) . .
C6 C7 H7 118.1 . .
C6 C7 C8 124(2) . .
C8 C7 H7 118.1 . .
C8 C9 C12 124(2) . .
C8 C9 C10 117(2) . .
C10 C9 C12 119(2) . .
O1 C1 Na1 62.3(11) . 2_655
O1 C1 C2 114(3) . .
O2 C1 Na1 66.7(13) . 2_655
O2 C1 O1 127(2) . .
O2 C1 C2 119(3) . .
C2 C1 Na1 162.8(16) . 2_655
C14A C15 C18 125(4) . .
C14A C15 C16A 115(5) . .
C14A C15 C16B 106(5) . .
C14A C15 C14B 35(6) . .
C16A C15 C18 120(4) . .
C16A C15 C16B 26(10) . .
C16B C15 C18 118(4) . .
C14B C15 C18 125(4) . .
C14B C15 C16A 109(5) . .
C14B C15 C16B 118(5) . .
N1 C5 C6 118(3) . .
O8 C5 N1 124(3) . .
O8 C5 C6 118(3) . .
C1 C2 H2A 109.9 . .
C1 C2 H2B 109.9 . .
H2A C2 H2B 108.3 . .
C3 C2 C1 109(2) . .
C3 C2 H2A 109.9 . .
C3 C2 H2B 109.9 . .
C7 C6 C5 127(3) . .
C7 C6 C11 115(2) . .
C11 C6 C5 118(2) . .
C21 C20 H20A 108.3 . .
C21 C20 H20B 108.3 . .
C21 C20 C19 116(3) . .
H20A C20 H20B 107.4 . .
C19 C20 H20A 108.3 . .
C19 C20 H20B 108.3 . .
N1 C3 C2 114(2) . .
N1 C3 H3 106.4 . .
N1 C3 C4 113(2) . .
C2 C3 H3 106.4 . .
C2 C3 C4 111(2) . .
C4 C3 H3 106.4 . .
N2 C18 C15 117(3) . .
O9 C18 N2 121(3) . .
O9 C18 C15 120(4) . .
O20 C18 N2 116(4) . .
O20 C18 C15 123(4) . .
O20 C18 O9 33(4) . .
O20 O9 C18 62(7) . .
C7 C8 C9 122(2) . .
C7 C8 H8 118.9 . .
C9 C8 H8 118.9 . .
Na4 O5 Na3 130.5(12) 2_546 .
C22 O5 Na4 129(2) . 2_546
C22 O5 Na3 90.0(18) . .
C6 C11 H11 118.5 . .
C10 C11 C6 123(2) . .
C10 C11 H11 118.5 . .
O4 C4 Na2 49.4(14) . .
O4 C4 C3 113(3) . .
O3 C4 Na2 134(2) . .
O3 C4 O4 132(3) . .
O3 C4 C3 115(3) . .
C3 C4 Na2 86.6(18) . .
C9 C10 H10 120.2 . .
C11 C10 C9 120(3) . .
C11 C10 H10 120.2 . .
N2 C19 C20 110(2) . .
N2 C19 H19 112.1 . .
N2 C19 C22 108(2) . 2_546
C20 C19 H19 112.1 . .
C20 C19 C22 103(2) . 2_546
C22 C19 H19 112.1 2_546 .
C22 O6 Na3 97(2) . .
C12 C17A H17A 120.5 . .
C12 C17A C16A 119(7) . .
C12 C17A C16B 110(4) . .
C16A C17A H17A 120.5 . .
C16A C17A C16B 24(10) . .
C16B C17A H17A 124.6 . .
C17B C17A C12 75(3) . .
C17B C17A H17A 106.7 . .
C17B C17A C16A 88(10) . .
C17B C17A C16B 64(9) . .
C12 C13A H13A 119.5 . .
C12 C13A C14B 111(6) . .
C14A C13A C12 121(7) . .
C14A C13A H13A 119.5 . .
C14A C13A C14B 32(6) . .
C13B C13A C12 75(5) . .
C13B C13A H13A 104.3 . .
C13B C13A C14A 91(10) . .
C13B C13A C14B 59(9) . .
C14B C13A H13A 120.2 . .
Na3 O7 H7A 102.2 . .
C23 O7 Na3 147(5) . .
C23 O7 H7A 109.5 . .
C15 C14A H14A 119.1 . .
C15 C14A C13B 107(6) . .
C13A C14A C15 122(7) . .
C13A C14A H14A 119.1 . .
C13A C14A C13B 27(8) . .
C13B C14A H14A 128.4 . .
C14B C14A C15 72(3) . .
C14B C14A C13A 88(10) . .
C14B C14A H14A 110.0 . .
C14B C14A C13B 62(9) . .
C15 C16A H16A 117.9 . .
C15 C16A C17B 113(6) . .
C17A C16A C15 124(7) . .
C17A C16A H16A 117.9 . .
C17A C16A C17B 28(5) . .
C16B C16A C15 77(6) . .
C16B C16A C17A 92(10) . .
C16B C16A H16A 101.5 . .
C16B C16A C17B 64(10) . .
C17B C16A H16A 121.5 . .
O7 C23 H23A 109.5 . .
O7 C23 H23B 109.5 . .
O7 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C12 C13B C14A 110(7) . .
C12 C13B H13B 117.1 . .
C13A C13B C12 75(5) . .
C13A C13B C14A 62(10) . .
C13A C13B H13B 100.9 . .
C13A C13B C14B 95(10) . .
C14A C13B H13B 123.8 . .
C14B C13B C12 126(7) . .
C14B C13B C14A 33(5) . .
C14B C13B H13B 117.1 . .
C15 C16B C17A 113(6) . .
C15 C16B H16B 118.3 . .
C15 C16B C17B 123(7) . .
C17A C16B H16B 121.2 . .
C16A C16B C15 77(6) . .
C16A C16B C17A 63(10) . .
C16A C16B H16B 102.4 . .
C16A C16B C17B 92(10) . .
C17B C16B C17A 28(4) . .
C17B C16B H16B 118.3 . .
C15 C14B C13A 108(4) . .
C15 C14B H14B 121.1 . .
C13A C14B H14B 124.7 . .
C14A C14B C15 72(3) . .
C14A C14B C13A 60(7) . .
C14A C14B C13B 86(10) . .
C14A C14B H14B 111.6 . .
C13B C14B C15 118(6) . .
C13B C14B C13A 26(8) . .
C13B C14B H14B 121.1 . .
C12 C17B C16A 109(5) . .
C12 C17B C16B 119(6) . .
C12 C17B H17B 120.4 . .
C17A C17B C12 74(3) . .
C17A C17B C16A 64(10) . .
C17A C17B C16B 88(10) . .
C17A C17B H17B 107.6 . .
C16A C17B H17B 125.8 . .
C16B C17B C16A 24(9) . .
C16B C17B H17B 120.4 . .
O5 C22 Na3 60.9(16) . .
O5 C22 C19 118(2) . 2_556
C19 C22 Na3 169(2) 2_556 .
O6 C22 Na3 56.9(18) . .
O6 C22 O5 117(3) . .
O6 C22 C19 124(3) . 2_556
O9 O20 C18 85(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 Na1 3.488(11) 2_645
Na1 Na1 3.488(11) 2_655
Na1 Na2 3.440(11) 1_545
Na1 Na2 3.526(12) 2_635
Na1 Na4 3.590(12) 2_636
Na1 O1 2.26(2) .
Na1 O1 2.493(18) 2_645
Na1 O11 2.37(2) 2_636
Na1 O10 2.367(19) 2_646
Na1 O2 2.589(18) 2_645
Na1 O2 2.40(2) 1_545
Na1 C1 2.82(2) 2_645
Na2 Na1 3.526(12) 2_665
Na2 Na1 3.440(12) 1_565
Na2 Na1 3.744(13) 2_655
Na2 Na3 3.558(13) .
Na2 O1 2.407(19) 1_565
Na2 O11 2.375(18) 1_554
Na2 O10 2.599(17) 1_554
Na2 O2 2.34(2) .
Na2 O4 2.35(2) .
Na2 O3 2.40(2) 1_565
Na2 C21 2.81(3) 1_554
Na2 C4 2.98(4) .
Na4 Na1 3.590(13) 2_666
Na4 Na2 3.866(15) 1_556
Na4 Na4 4.120(15) 2_557
Na4 Na4 4.120(15) 2_547
Na4 O11 2.297(19) .
Na4 O10 2.36(2) 1_565
Na4 O12 2.45(2) 2_547
Na4 O12 2.38(2) .
Na4 C21 3.09(4) .
Na4 O5 2.31(3) 2_556
Na3 O4 2.25(2) .
Na3 O8 2.47(2) .
Na3 O3 2.31(2) 1_565
Na3 O5 2.47(3) .
Na3 O6 2.39(3) .
Na3 O7 2.47(4) .
Na3 C22 2.83(3) .
O1 Na1 2.493(18) 2_655
O1 Na2 2.407(18) 1_545
O1 C1 1.31(3) .
O11 Na1 2.37(2) 2_666
O11 Na2 2.375(18) 1_556
O11 C21 1.20(4) .
O10 Na1 2.367(19) 2_656
O10 Na2 2.599(17) 1_556
O10 Na4 2.36(2) 1_545
O10 C21 1.31(4) .
O2 Na1 2.589(18) 2_655
O2 Na1 2.40(2) 1_565
O2 C1 1.22(3) .
O4 C4 1.31(4) .
N1 H1 0.8800 .
N1 C5 1.31(3) .
N1 C3 1.44(3) .
O8 C5 1.23(3) .
O3 Na2 2.40(2) 1_545
O3 Na3 2.31(2) 1_545
O3 C4 1.25(4) .
N2 H2 0.8800 .
N2 C18 1.37(4) .
N2 C19 1.47(3) .
O12 Na4 2.45(2) 2_557
O12 H12A 0.9900 .
O12 H12B 0.9900 .
C12 C9 1.48(3) .
C12 C17A 1.39(3) .
C12 C13A 1.40(3) .
C12 C13B 1.40(3) .
C12 C17B 1.40(3) .
C21 Na2 2.81(3) 1_556
C21 C20 1.53(3) .
C7 H7 0.9500 .
C7 C6 1.35(3) .
C7 C8 1.35(3) .
C9 C8 1.36(4) .
C9 C10 1.41(4) .
C1 Na1 2.82(2) 2_655
C1 C2 1.54(3) .
C15 C18 1.45(4) .
C15 C14A 1.40(3) .
C15 C16A 1.40(3) .
C15 C16B 1.40(3) .
C15 C14B 1.40(3) .
C5 C6 1.51(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 C3 1.48(4) .
C6 C11 1.41(4) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C20 C19 1.53(4) .
C3 H3 1.0000 .
C3 C4 1.58(4) .
C18 O9 1.36(6) .
C18 O20 1.20(7) .
O9 O20 0.75(8) .
C8 H8 0.9500 .
O5 Na4 2.31(3) 2_546
O5 C22 1.38(4) .
C11 H11 0.9500 .
C11 C10 1.36(3) .
C10 H10 0.9500 .
C19 H19 1.0000 .
C19 C22 1.60(4) 2_546
O6 C22 1.26(4) .
C17A H17A 0.9500 .
C17A C16A 1.40(3) .
C17A C16B 1.57(13) .
C17A C17B 0.74(11) .
C13A H13A 0.9500 .
C13A C14A 1.40(3) .
C13A C13B 0.7(2) .
C13A C14B 1.62(13) .
O7 H7A 0.8400 .
O7 C23 1.60(12) .
C14A H14A 0.9500 .
C14A C13B 1.58(16) .
C14A C14B 0.85(14) .
C16A H16A 0.9500 .
C16A C16B 0.6(3) .
C16A C17B 1.56(16) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C13B H13B 0.9500 .
C13B C14B 1.39(3) .
C16B H16B 0.9500 .
C16B C17B 1.40(3) .
C14B H14B 0.9500 .
C17B H17B 0.9500 .
C22 C19 1.60(4) 2_556
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_4
Na1 O1 C1 Na1 99(3) . 2_655
Na1 O1 C1 O2 -18(2) 2_655 .
Na1 O1 C1 O2 81(4) . .
Na1 O1 C1 C2 -100(3) . .
Na1 O1 C1 C2 161.2(16) 2_655 .
Na1 O11 C21 Na2 104.0(18) 2_666 1_556
Na1 O11 C21 Na4 -135(3) 2_666 .
Na1 O11 C21 O10 114(3) 2_666 .
Na1 O11 C21 C20 -67(3) 2_666 .
Na1 O10 C21 Na2 -96.2(14) 2_656 1_556
Na1 O10 C21 Na4 -154.1(12) 2_656 .
Na1 O10 C21 O11 -105(3) 2_656 .
Na1 O10 C21 C20 76(3) 2_656 .
Na1 O2 C1 Na1 -85.7(18) 1_565 2_655
Na1 O2 C1 O1 -69(3) 1_565 .
Na1 O2 C1 O1 17(2) 2_655 .
Na1 O2 C1 C2 113(2) 1_565 .
Na1 O2 C1 C2 -161.8(17) 2_655 .
Na1 C1 C2 C3 -57(10) 2_655 .
Na2 O1 C1 Na1 -92.2(10) 1_545 2_655
Na2 O1 C1 O2 -110(2) 1_545 .
Na2 O1 C1 C2 69.0(19) 1_545 .
Na2 O11 C21 Na4 121.4(17) 1_556 .
Na2 O11 C21 O10 10(3) 1_556 .
Na2 O11 C21 C20 -171.2(19) 1_556 .
Na2 O10 C21 Na4 -58(2) 1_556 .
Na2 O10 C21 O11 -9(3) 1_556 .
Na2 O10 C21 C20 172(2) 1_556 .
Na2 O2 C1 Na1 99.7(17) . 2_655
Na2 O2 C1 O1 117(2) . .
Na2 O2 C1 C2 -62(3) . .
Na2 O4 C4 O3 -117(3) . .
Na2 O4 C4 C3 63(2) . .
Na2 O3 C4 Na2 36(5) 1_545 .
Na2 O3 C4 O4 105(4) 1_545 .
Na2 O3 C4 C3 -75(3) 1_545 .
Na4 O11 C21 Na2 -121.4(17) . 1_556
Na4 O11 C21 O10 -112(3) . .
Na4 O11 C21 C20 67(3) . .
Na4 O10 C21 Na2 121.2(17) 1_545 1_556
Na4 O10 C21 Na4 63(3) 1_545 .
Na4 O10 C21 O11 112(3) 1_545 .
Na4 O10 C21 C20 -67(3) 1_545 .
Na4 C21 C20 C19 -140(2) . .
Na4 O5 C22 Na3 146(3) 2_546 .
Na4 O5 C22 C19 -21(4) 2_546 2_556
Na4 O5 C22 O6 154(2) 2_546 .
Na3 O4 C4 Na2 -116(2) . .
Na3 O4 C4 O3 127(3) . .
Na3 O4 C4 C3 -53(3) . .
Na3 O8 C5 N1 71(3) . .
Na3 O8 C5 C6 -114(2) . .
Na3 O3 C4 Na2 -158.7(15) 1_545 .
Na3 O3 C4 O4 -89(3) 1_545 .
Na3 O3 C4 C3 91(3) 1_545 .
Na3 O5 C22 C19 -168(2) . 2_556
Na3 O5 C22 O6 8(3) . .
Na3 O6 C22 O5 -8(3) . .
Na3 O6 C22 C19 167(3) . 2_556
O1 C1 C2 C3 -132(2) . .
O11 C21 C20 C19 -177(2) . .
O10 C21 C20 C19 2(4) . .
O2 C1 C2 C3 47(3) . .
N1 C5 C6 C7 22(4) . .
N1 C5 C6 C11 -156(2) . .
N1 C3 C4 Na2 137(2) . .
N1 C3 C4 O4 95(3) . .
N1 C3 C4 O3 -85(3) . .
O8 C5 C6 C7 -153(3) . .
O8 C5 C6 C11 28(4) . .
N2 C18 O9 O20 92(10) . .
N2 C18 O20 O9 -106(9) . .
C12 C9 C8 C7 -180(3) . .
C12 C9 C10 C11 -179(3) . .
C12 C17A C16A C15 -3(16) . .
C12 C17A C16A C16B 73(10) . .
C12 C17A C16A C17B 72(8) . .
C12 C17A C16B C15 -57(12) . .
C12 C17A C16B C16A -117(12) . .
C12 C17A C16B C17B 62(6) . .
C12 C17A C17B C16A -121(4) . .
C12 C17A C17B C16B -121(4) . .
C12 C13A C14A C15 11(15) . .
C12 C13A C14A C13B 73(11) . .
C12 C13A C14A C14B 79(12) . .
C12 C13A C13B C14A -122(4) . .
C12 C13A C13B C14B -126(5) . .
C12 C13A C14B C15 -60(11) . .
C12 C13A C14B C14A -116(11) . .
C12 C13A C14B C13B 57(8) . .
C12 C13B C14B C15 -2(16) . .
C12 C13B C14B C13A -75(12) . .
C12 C13B C14B C14A -69(13) . .
C21 C20 C19 N2 -154(2) . .
C21 C20 C19 C22 91(3) . 2_546
C7 C6 C11 C10 3(4) . .
C9 C12 C17A C16A -174(7) . .
C9 C12 C17A C16B -149(5) . .
C9 C12 C17A C17B -94(11) . .
C9 C12 C13A C14A 170(8) . .
C9 C12 C13A C13B -109(11) . .
C9 C12 C13A C14B -157(5) . .
C9 C12 C13B C13A 90(13) . .
C9 C12 C13B C14A 143(4) . .
C9 C12 C13B C14B 175(8) . .
C9 C12 C17B C17A 104(10) . .
C9 C12 C17B C16A 159(4) . .
C9 C12 C17B C16B -177(7) . .
C1 C2 C3 N1 177(2) . .
C1 C2 C3 C4 49(3) . .
C15 C18 O9 O20 -105(10) . .
C15 C18 O20 O9 96(10) . .
C15 C14A C13B C12 68(9) . .
C15 C14A C13B C13A 129(10) . .
C15 C14A C13B C14B -59(6) . .
C15 C14A C14B C13A 124(4) . .
C15 C14A C14B C13B 121(4) . .
C15 C16A C16B C17A 125(4) . .
C15 C16A C16B C17B 124(5) . .
C15 C16A C17B C12 59(10) . .
C15 C16A C17B C17A 120(10) . .
C15 C16A C17B C16B -61(11) . .
C15 C16B C17B C12 5(15) . .
C15 C16B C17B C17A 76(14) . .
C15 C16B C17B C16A 75(10) . .
C5 N1 C3 C2 141(3) . .
C5 N1 C3 C4 -92(3) . .
C5 C6 C11 C10 -178(3) . .
C2 C3 C4 Na2 -94(2) . .
C2 C3 C4 O4 -137(2) . .
C2 C3 C4 O3 43(3) . .
C6 C7 C8 C9 2(5) . .
C6 C11 C10 C9 -3(4) . .
C3 N1 C5 O8 -3(4) . .
C3 N1 C5 C6 -178(2) . .
C18 N2 C19 C20 155(3) . .
C18 N2 C19 C22 -94(3) . 2_546
C18 C15 C14A C13A 180(7) . .
C18 C15 C14A C13B 155(4) . .
C18 C15 C14A C14B 103(10) . .
C18 C15 C16A C17A 177(8) . .
C18 C15 C16A C16B 93(15) . .
C18 C15 C16A C17B 147(5) . .
C18 C15 C16B C17A -155(6) . .
C18 C15 C16B C16A -102(12) . .
C18 C15 C16B C17B 175(8) . .
C18 C15 C14B C13A -151(5) . .
C18 C15 C14B C14A -102(9) . .
C18 C15 C14B C13B -178(7) . .
C8 C7 C6 C5 179(3) . .
C8 C7 C6 C11 -2(4) . .
C8 C9 C10 C11 2(4) . .
C10 C9 C8 C7 -1(4) . .
C19 N2 C18 C15 175(3) . .
C19 N2 C18 O9 -22(5) . .
C19 N2 C18 O20 16(5) . .
C17A C12 C9 C8 14(5) . .
C17A C12 C9 C10 -164(4) . .
C17A C12 C13A C14A -6(13) . .
C17A C12 C13A C13B 76(13) . .
C17A C12 C13A C14B 28(10) . .
C17A C12 C13B C13A -116(12) . .
C17A C12 C13B C14A -63(9) . .
C17A C12 C13B C14B -31(14) . .
C17A C12 C17B C16A 55(11) . .
C17A C12 C17B C16B 79(11) . .
C17A C16A C16B C15 -125(4) . .
C17A C16A C16B C17B -1(7) . .
C17A C16A C17B C12 -61(6) . .
C17A C16A C17B C16B 179(15) . .
C17A C16B C17B C12 -71(6) . .
C17A C16B C17B C16A -1(13) . .
C13A C12 C9 C8 -161(6) . .
C13A C12 C9 C10 21(7) . .
C13A C12 C17A C16A 2(11) . .
C13A C12 C17A C16B 26(10) . .
C13A C12 C17A C17B 81(12) . .
C13A C12 C13B C14A 53(12) . .
C13A C12 C13B C14B 85(15) . .
C13A C12 C17B C17A -113(12) . .
C13A C12 C17B C16A -58(8) . .
C13A C12 C17B C16B -34(10) . .
C13A C14A C13B C12 -61(8) . .
C13A C14A C13B C14B 173(13) . .
C13A C14A C14B C15 -124(4) . .
C13A C14A C14B C13B -3(6) . .
C13A C13B C14B C15 74(12) . .
C13A C13B C14B C14A 6(12) . .
C14A C15 C18 N2 -50(7) . .
C14A C15 C18 O9 147(6) . .
C14A C15 C18 O20 108(7) . .
C14A C15 C16A C17A 8(15) . .
C14A C15 C16A C16B -76(14) . .
C14A C15 C16A C17B -22(11) . .
C14A C15 C16B C17A 60(11) . .
C14A C15 C16B C16A 113(14) . .
C14A C15 C16B C17B 31(14) . .
C14A C15 C14B C13A -49(7) . .
C14A C15 C14B C13B -75(10) . .
C14A C13A C13B C12 122(4) . .
C14A C13A C13B C14B -4(7) . .
C14A C13A C14B C15 56(5) . .
C14A C13A C14B C13B 173(14) . .
C14A C13B C14B C15 67(6) . .
C14A C13B C14B C13A -6(12) . .
C16A C15 C18 N2 142(7) . .
C16A C15 C18 O9 -21(9) . .
C16A C15 C18 O20 -60(9) . .
C16A C15 C14A C13A -12(13) . .
C16A C15 C14A C13B -36(10) . .
C16A C15 C14A C14B -88(11) . .
C16A C15 C16B C17A -53(11) . .
C16A C15 C16B C17B -83(14) . .
C16A C15 C14B C13A 58(10) . .
C16A C15 C14B C14A 106(12) . .
C16A C15 C14B C13B 31(11) . .
C16A C17A C16B C15 61(8) . .
C16A C17A C16B C17B 179(15) . .
C16A C17A C17B C12 121(4) . .
C16A C17A C17B C16B 0(6) . .
C16A C16B C17B C12 -70(12) . .
C16A C16B C17B C17A 1(13) . .
C13B C12 C9 C8 164(7) . .
C13B C12 C9 C10 -14(8) . .
C13B C12 C17A C16A 32(11) . .
C13B C12 C17A C16B 56(10) . .
C13B C12 C17A C17B 111(13) . .
C13B C12 C13A C14A -82(16) . .
C13B C12 C13A C14B -48(10) . .
C13B C12 C17B C17A -81(13) . .
C13B C12 C17B C16A -27(9) . .
C13B C12 C17B C16B -3(12) . .
C13B C13A C14A C15 -62(10) . .
C13B C13A C14A C14B 6(12) . .
C13B C13A C14B C15 -117(13) . .
C13B C13A C14B C14A -173(14) . .
C13B C14A C14B C15 -121(4) . .
C13B C14A C14B C13A 3(6) . .
C16B C15 C18 N2 172(7) . .
C16B C15 C18 O9 9(8) . .
C16B C15 C18 O20 -30(9) . .
C16B C15 C14A C13A -39(11) . .
C16B C15 C14A C13B -63(9) . .
C16B C15 C14A C14B -115(10) . .
C16B C15 C16A C17A 84(19) . .
C16B C15 C16A C17B 54(15) . .
C16B C15 C14B C13A 30(11) . .
C16B C15 C14B C14A 79(12) . .
C16B C15 C14B C13B 4(13) . .
C16B C17A C16A C15 -76(15) . .
C16B C17A C16A C17B -1(14) . .
C16B C17A C17B C12 121(4) . .
C16B C17A C17B C16A 0(6) . .
C16B C16A C17B C12 120(11) . .
C16B C16A C17B C17A -179(15) . .
C14B C15 C18 N2 -6(6) . .
C14B C15 C18 O9 -170(6) . .
C14B C15 C18 O20 151(7) . .
C14B C15 C14A C13A 77(13) . .
C14B C15 C14A C13B 52(10) . .
C14B C15 C16A C17A -30(14) . .
C14B C15 C16A C16B -114(13) . .
C14B C15 C16A C17B -60(10) . .
C14B C15 C16B C17A 24(12) . .
C14B C15 C16B C16A 77(15) . .
C14B C15 C16B C17B -6(15) . .
C14B C13A C14A C15 -68(9) . .
C14B C13A C14A C13B -6(12) . .
C14B C13A C13B C12 126(5) . .
C14B C13A C13B C14A 4(7) . .
C14B C14A C13B C12 127(11) . .
C14B C14A C13B C13A -173(13) . .
C17B C12 C9 C8 -22(5) . .
C17B C12 C9 C10 160(4) . .
C17B C12 C17A C16A -79(14) . .
C17B C12 C17A C16B -55(9) . .
C17B C12 C13A C14A 26(12) . .
C17B C12 C13A C13B 108(12) . .
C17B C12 C13A C14B 60(9) . .
C17B C12 C13B C13A -84(13) . .
C17B C12 C13B C14A -31(10) . .
C17B C12 C13B C14B 1(15) . .
C17B C17A C16A C15 -75(12) . .
C17B C17A C16A C16B 1(13) . .
C17B C17A C16B C15 -118(13) . .
C17B C17A C16B C16A -179(15) . .
C17B C16A C16B C15 -124(5) . .
C17B C16A C16B C17A 1(7) . .
