# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_MOF-705_as
_database_code_depnum_ccdc_archive 'CCDC 1420344'
_audit_update_record             
;
2015-08-24 deposited with the CCDC.
2015-09-30 downloaded from the CCDC.
;
_audit_creation_date             2015-08-18
_audit_creation_method           
;
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            'MOF-705 as-synthesized'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H18 N2 Na4 O12'
_chemical_formula_sum            'C17 H18 N2 Na4 O12'
_chemical_formula_weight         534.29
_chemical_absolute_configuration rm
_chemical_melting_point          ?
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'
O O 0.0492 0.0322 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.8894(4)
_cell_length_b                   5.2299(2)
_cell_length_c                   17.4663(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.279(2)
_cell_angle_gamma                90
_cell_volume                     1077.31(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.929
_exptl_absorpt_coefficient_mu    1.874
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1455 before and 0.0831 after correction.
The Ratio of minimum to maximum transmission is 0.8538.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_description       Needle
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23262
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.515
_diffrn_reflns_theta_min         2.550
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                3891
_reflns_number_total             4415
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2 Bruker-AXS, Madison WI'
_computing_cell_refinement       'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_structure_solution    'SHELXT 2014/4 Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2013)'
_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'
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Flack x determined using 1530 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.13(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4415
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.033
_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)+(0.0454P)²+0.3307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0965
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². All non-hydrogen atoms were 
 refined anisotropically. 
 Hydrogen atoms were placed geometrically on the carbon atoms and refined
 with a riding model.
 See _olex2_refinement_description for further details.
;
_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) groups, All
  O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C2A, C2B}
{C5A, C5B}
3. Restrained distances
 C2B-C3B \\sim C3B-C4B \\sim C4B-C5B \\sim C5B-C6B \\sim C6B-C7B \\sim C7B-C2B
 with sigma of 0.01
 C2B-C4B \\sim C4B-C6B \\sim C6B-C2B \\sim C3B-C5B \\sim C5B-C7B \\sim C7B-C3B
 with sigma of 0.02
4. Restrained planarity
 C2B, C3B, C4B, C5B, C6B, C7B
 with sigma of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(C2A) = Uanis(C2B)
Uanis(C5A) = Uanis(C5B)
6. Others
 Sof(C2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(C6B)=Sof(H6B)=
 Sof(C7B)=Sof(H7B)=1-FVAR(1)
 Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(C6A)=Sof(H6A)=
 Sof(C7A)=Sof(H7A)=FVAR(1)
7.a Riding coordinates:
 O10(H10A,H10B), O5(H5)
7.b Ternary CH refined with riding coordinates:
 C15(H15), C10(H10)
7.c Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C11(H11A,H11B)
7.d Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), C3A(H3A), C4A(H4A), C6A(H6A), C7A(H7A), C3B(H3B), C4B(H4B),
 C6B(H6B), C7B(H7B)
7.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
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 0.58991(12) -0.1012(3) 0.03331(8) 0.0116(3) Uani 1 1 d . . . . .
Na2 Na 0.32142(13) 0.9320(3) 1.09161(8) 0.0135(3) Uani 1 1 d . . . . .
Na3 Na 0.10692(13) 0.3648(3) 0.95889(8) 0.0148(3) Uani 1 1 d . . . . .
Na4 Na 0.14741(14) 0.9724(3) 0.24034(9) 0.0185(4) Uani 1 1 d . . . . .
O2 O 0.4692(2) 0.6209(5) 0.09643(16) 0.0137(6) Uani 1 1 d . . . . .
O11 O 0.2513(2) 0.6775(5) 0.96075(15) 0.0130(6) Uani 1 1 d . . . . .
O12 O 0.2639(2) 1.0995(5) 0.96916(15) 0.0130(6) Uani 1 1 d . . . . .
O4 O 0.2075(2) 0.6626(6) 0.16074(16) 0.0156(6) Uani 1 1 d . . . . .
O1 O 0.4898(2) 0.2001(5) 0.09105(15) 0.0142(6) Uani 1 1 d . . . . .
O6 O 0.3306(3) 0.9384(6) 0.33557(15) 0.0182(6) Uani 1 1 d . . . . .
O10 O 0.0219(2) 0.5001(6) 1.06690(15) 0.0168(6) Uani 1 1 d . . . . .
H10A H 0.0154 0.3638 1.0925 0.020 Uiso 1 1 d R . . . .
H10B H 0.0853 0.5450 1.0912 0.020 Uiso 1 1 d R . . . .
O3 O 0.2519(3) 0.2473(5) 0.17204(16) 0.0159(6) Uani 1 1 d . . . . .
O9 O 0.0333(3) 0.5521(6) 0.84599(16) 0.0199(7) Uani 1 1 d . . . . .
O7 O 0.2731(3) 0.3001(6) 0.70152(17) 0.0257(8) Uani 1 1 d . . . . .
O8 O 0.0116(3) 0.7107(7) 0.72686(17) 0.0243(7) Uani 1 1 d . . . . .
N2 N 0.3689(3) 0.5180(7) 0.31861(17) 0.0132(7) Uani 1 1 d . . . . .
H2 H 0.3775 0.3656 0.3399 0.016 Uiso 1 1 calc R . . . .
N1 N 0.2405(3) 0.7221(7) 0.71953(18) 0.0154(7) Uani 1 1 d . . . . .
H1 H 0.2456 0.8776 0.7011 0.018 Uiso 1 1 calc R . . . .
O5 O 0.0831(3) 0.6623(7) 0.3240(2) 0.0323(8) Uani 1 1 d . . . . .
H5 H 0.0577 0.5166 0.3087 0.039 Uiso 1 1 d R . . . .
C13 C 0.4811(3) 0.4039(8) 0.12739(19) 0.0110(7) Uani 1 1 d . . . . .
C16 C 0.2708(3) 0.4775(8) 0.1857(2) 0.0117(8) Uani 1 1 d . . . . .
C12 C 0.2483(3) 0.8946(8) 0.9311(2) 0.0109(7) Uani 1 1 d . . . . .
C8 C 0.2691(4) 0.5235(8) 0.6777(2) 0.0168(8) Uani 1 1 d . . . . .
C14 C 0.4802(3) 0.3884(8) 0.2152(2) 0.0134(7) Uani 1 1 d . . . . .
H14A H 0.4710 0.2084 0.2309 0.016 Uiso 1 1 calc R . . . .
H14B H 0.5528 0.4533 0.2422 0.016 Uiso 1 1 calc R . . . .
C1 C 0.3437(4) 0.7178(8) 0.3615(2) 0.0162(8) Uani 1 1 d . . . . .
C15 C 0.3821(3) 0.5492(8) 0.2370(2) 0.0126(8) Uani 1 1 d . . . . .
H15 H 0.3991 0.7330 0.2277 0.015 Uiso 1 1 calc R . . . .
C10 C 0.2012(4) 0.6892(8) 0.7950(2) 0.0160(8) Uani 1 1 d . . . . .
H10 H 0.2408 0.5393 0.8219 0.019 Uiso 1 1 calc R . . . .
C11 C 0.2284(3) 0.9293(8) 0.8437(2) 0.0130(7) Uani 1 1 d . . . . .
H11A H 0.2970 1.0091 0.8273 0.016 Uiso 1 1 calc R . . . .
H11B H 0.1651 1.0515 0.8315 0.016 Uiso 1 1 calc R . . . .
C2A C 0.3327(3) 0.6651(8) 0.4448(2) 0.0141(8) Uani 0.894(8) 1 d . . P A 1
C3A C 0.3826(4) 0.4586(9) 0.4861(2) 0.0160(10) Uani 0.894(8) 1 d . . P A 1
H3A H 0.4296 0.3440 0.4624 0.019 Uiso 0.894(8) 1 calc R . P A 1
C4A C 0.3636(4) 0.4196(10) 0.5621(2) 0.0174(10) Uani 0.894(8) 1 d . . P A 1
H4A H 0.3982 0.2782 0.5900 0.021 Uiso 0.894(8) 1 calc R . P A 1
C5A C 0.2950(4) 0.5834(8) 0.5979(2) 0.0168(8) Uani 0.894(8) 1 d . . P A 1
C6A C 0.2478(4) 0.7974(10) 0.5575(3) 0.0189(11) Uani 0.894(8) 1 d . . P A 1
H6A H 0.2028 0.9147 0.5819 0.023 Uiso 0.894(8) 1 calc R . P A 1
C7A C 0.2671(4) 0.8378(9) 0.4815(2) 0.0175(11) Uani 0.894(8) 1 d . . P A 1
H7A H 0.2354 0.9835 0.4542 0.021 Uiso 0.894(8) 1 calc R . P A 1
C2B C 0.3327(3) 0.6651(8) 0.4448(2) 0.0141(8) Uani 0.106(8) 1 d D . P A 2
C3B C 0.2695(19) 0.453(4) 0.4635(9) 0.027(10) Uiso 0.106(8) 1 d D . P A 2
H3B H 0.2394 0.3370 0.4243 0.033 Uiso 0.106(8) 1 calc R . P A 2
C4B C 0.251(2) 0.413(4) 0.5400(7) 0.038(12) Uiso 0.106(8) 1 d D . P A 2
H4B H 0.2079 0.2688 0.5528 0.045 Uiso 0.106(8) 1 calc R . P A 2
C5B C 0.2950(4) 0.5834(8) 0.5979(2) 0.0168(8) Uani 0.106(8) 1 d D . P A 2
C6B C 0.358(2) 0.794(4) 0.5793(10) 0.048(15) Uiso 0.106(8) 1 d D . P A 2
H6B H 0.3878 0.9104 0.6185 0.057 Uiso 0.106(8) 1 calc R . P A 2
C7B C 0.377(2) 0.834(4) 0.5028(7) 0.046(15) Uiso 0.106(8) 1 d D . P A 2
H7B H 0.4196 0.9778 0.4902 0.055 Uiso 0.106(8) 1 calc R . P A 2
C9 C 0.0719(4) 0.6451(8) 0.7872(2) 0.0179(9) Uani 1 1 d . . . . .
C17 C 0.0135(5) 0.7232(13) 0.3835(3) 0.0423(14) Uani 1 1 d . . . . .
H17A H 0.0335 0.8936 0.4043 0.064 Uiso 1 1 calc GR . . . .
H17B H 0.0264 0.5964 0.4250 0.064 Uiso 1 1 calc GR . . . .
H17C H -0.0666 0.7210 0.3617 0.064 Uiso 1 1 calc GR . . . .


_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 Na1 3.4831(19) 2_645 ?
Na1 Na1 3.4831(19) 2_655 ?
Na1 Na2 3.476(2) 1_544 ?
Na1 Na2 3.524(2) 2_636 ?
Na1 Na3 3.594(2) 2_646 ?
Na1 O2 2.564(3) 2_645 ?
Na1 O2 2.406(3) 1_545 ?
Na1 O11 2.376(3) 2_646 ?
Na1 O12 2.344(3) 2_636 ?
Na1 O1 2.485(3) 2_645 ?
Na1 O1 2.285(3) . ?
Na1 C13 2.827(4) 2_645 ?
Na2 Na1 3.524(2) 2_666 ?
Na2 Na1 3.476(2) 1_566 ?
Na2 Na4 3.526(2) 1_556 ?
Na2 O2 2.388(3) 1_556 ?
Na2 O11 2.685(3) . ?
Na2 O12 2.332(3) . ?
Na2 O4 2.386(3) 1_556 ?
Na2 O1 2.446(3) 1_566 ?
Na2 O3 2.381(3) 1_566 ?
Na2 C13 3.128(4) 1_566 ?
Na2 C16 2.994(4) 1_556 ?
Na2 C12 2.836(4) . ?
Na3 Na1 3.594(2) 2_656 ?
Na3 Na2 3.938(2) 1_545 ?
Na3 Na3 4.036(2) 2_557 ?
Na3 Na3 4.036(2) 2_547 ?
Na3 O11 2.369(3) . ?
Na3 O12 2.314(3) 1_545 ?
Na3 O10 2.452(3) 2_547 ?
Na3 O10 2.359(3) . ?
Na3 H10B 2.5390 . ?
Na3 O9 2.275(3) . ?
Na3 C12 3.053(4) 1_545 ?
Na4 Na2 3.526(2) 1_554 ?
Na4 O4 2.307(3) . ?
Na4 O6 2.574(3) . ?
Na4 O3 2.325(3) 1_565 ?
Na4 O9 2.498(3) 2_556 ?
Na4 O8 2.394(4) 2_556 ?
Na4 O5 2.374(4) . ?
Na4 C9 2.744(5) 2_556 ?
O2 Na1 2.564(3) 2_655 ?
O2 Na1 2.406(3) 1_565 ?
O2 Na2 2.388(3) 1_554 ?
O2 C13 1.258(5) . ?
O11 Na1 2.376(3) 2_656 ?
O11 C12 1.247(5) . ?
O12 Na1 2.344(3) 2_666 ?
O12 Na3 2.314(3) 1_565 ?
O12 C12 1.263(5) . ?
O4 Na2 2.386(3) 1_554 ?
O4 C16 1.269(5) . ?
O1 Na1 2.485(3) 2_655 ?
O1 Na2 2.446(3) 1_544 ?
O1 C13 1.251(5) . ?
O6 C1 1.242(5) . ?
O10 Na3 2.452(3) 2_557 ?
O10 H10A 0.8500 . ?
O10 H10B 0.8500 . ?
O3 Na2 2.381(3) 1_544 ?
O3 Na4 2.326(3) 1_545 ?
O3 C16 1.243(5) . ?
O9 Na4 2.498(3) 2_546 ?
O9 C9 1.273(5) . ?
O7 C8 1.239(5) . ?
O8 Na4 2.394(4) 2_546 ?
O8 C9 1.245(5) . ?
N2 H2 0.8800 . ?
N2 C1 1.341(5) . ?
N2 C15 1.464(5) . ?
N1 H1 0.8800 . ?
N1 C8 1.338(5) . ?
N1 C10 1.464(5) . ?
O5 H5 0.8501 . ?
O5 C17 1.444(6) . ?
C13 Na1 2.827(4) 2_655 ?
C13 Na2 3.128(4) 1_544 ?
C13 C14 1.538(5) . ?
C16 Na2 2.994(4) 1_554 ?
C16 C15 1.547(5) . ?
C12 Na3 3.053(4) 1_565 ?
C12 C11 1.525(5) . ?
C8 C5A 1.499(5) . ?
C8 C5B 1.499(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.524(5) . ?
C1 C2A 1.503(5) . ?
C1 C2B 1.503(5) . ?
C15 H15 1.0000 . ?
C10 H10 1.0000 . ?
C10 C11 1.528(5) . ?
C10 C9 1.543(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C2A C3A 1.390(6) . ?
C2A C7A 1.400(6) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.389(6) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.385(6) . ?
C5A C6A 1.402(6) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.391(6) . ?
C7A H7A 0.9500 . ?
C2B C3B 1.402(12) . ?
C2B C7B 1.395(12) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.397(14) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.401(12) . ?
C5B C6B 1.393(12) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.397(14) . ?
C7B H7B 0.9500 . ?
C9 Na4 2.744(5) 2_546 ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

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
Na1 Na1 Na1 97.31(7) 2_645 2_655 ?
Na1 Na1 Na2 59.48(4) 2_645 2_636 ?
Na1 Na1 Na2 122.17(6) 2_655 2_636 ?
Na1 Na1 Na3 128.31(5) 2_655 2_646 ?
Na1 Na1 Na3 123.07(5) 2_645 2_646 ?
Na2 Na1 Na1 65.65(5) 1_544 2_645 ?
Na2 Na1 Na1 60.84(5) 1_544 2_655 ?
Na2 Na1 Na2 125.03(6) 1_544 2_636 ?
Na2 Na1 Na3 67.17(4) 2_636 2_646 ?
Na2 Na1 Na3 160.95(5) 1_544 2_646 ?
O2 Na1 Na1 43.67(7) 2_645 2_655 ?
O2 Na1 Na1 87.53(9) 2_645 2_645 ?
O2 Na1 Na1 103.30(10) 1_545 2_655 ?
O2 Na1 Na1 47.40(7) 1_545 2_645 ?
O2 Na1 Na2 43.33(8) 1_545 1_544 ?
O2 Na1 Na2 80.61(7) 2_645 2_636 ?
O2 Na1 Na2 96.19(8) 1_545 2_636 ?
O2 Na1 Na2 94.42(8) 2_645 1_544 ?
O2 Na1 Na3 102.55(8) 2_645 2_646 ?
O2 Na1 Na3 127.32(9) 1_545 2_646 ?
O2 Na1 O2 124.47(8) 1_545 2_645 ?
O2 Na1 O1 87.96(10) 1_545 2_645 ?
O2 Na1 C13 109.90(11) 1_545 2_645 ?
O2 Na1 C13 26.41(10) 2_645 2_645 ?
O11 Na1 Na1 157.75(10) 2_646 2_645 ?
O11 Na1 Na1 90.26(7) 2_646 2_655 ?
O11 Na1 Na2 135.26(9) 2_646 1_544 ?
O11 Na1 Na2 98.84(8) 2_646 2_636 ?
O11 Na1 Na3 40.67(7) 2_646 2_646 ?
O11 Na1 O2 83.57(10) 2_646 2_645 ?
O11 Na1 O2 150.11(11) 2_646 1_545 ?
O11 Na1 O1 120.50(10) 2_646 2_645 ?
O11 Na1 C13 99.98(11) 2_646 2_645 ?
O12 Na1 Na1 157.01(10) 2_636 2_655 ?
O12 Na1 Na1 85.28(7) 2_636 2_645 ?
O12 Na1 Na2 40.98(7) 2_636 2_636 ?
O12 Na1 Na2 138.56(9) 2_636 1_544 ?
O12 Na1 Na3 39.20(7) 2_636 2_646 ?
O12 Na1 O2 114.04(10) 2_636 2_645 ?
O12 Na1 O2 95.27(11) 2_636 1_545 ?
O12 Na1 O11 79.84(10) 2_636 2_646 ?
O12 Na1 O1 84.63(10) 2_636 2_645 ?
O12 Na1 C13 96.72(11) 2_636 2_645 ?
O1 Na1 Na1 40.89(7) 2_645 2_645 ?
O1 Na1 Na1 82.64(9) 2_645 2_655 ?
O1 Na1 Na1 45.39(7) . 2_655 ?
O1 Na1 Na1 109.47(10) . 2_645 ?
O1 Na1 Na2 44.54(8) . 1_544 ?
O1 Na1 Na2 43.94(7) 2_645 2_636 ?
O1 Na1 Na2 90.81(8) 2_645 1_544 ?
O1 Na1 Na2 164.71(9) . 2_636 ?
O1 Na1 Na3 106.39(8) 2_645 2_646 ?
O1 Na1 Na3 126.39(9) . 2_646 ?
O1 Na1 O2 52.08(9) 2_645 2_645 ?
O1 Na1 O2 80.80(10) . 1_545 ?
O1 Na1 O2 88.72(10) . 2_645 ?
O1 Na1 O11 90.73(11) . 2_646 ?
O1 Na1 O12 153.86(12) . 2_636 ?
O1 Na1 O1 120.79(8) . 2_645 ?
O1 Na1 C13 108.97(12) . 2_645 ?
O1 Na1 C13 26.25(10) 2_645 2_645 ?
C13 Na1 Na1 65.29(9) 2_645 2_645 ?
C13 Na1 Na1 64.39(9) 2_645 2_655 ?
C13 Na1 Na2 96.93(8) 2_645 1_544 ?
C13 Na1 Na2 57.78(8) 2_645 2_636 ?
C13 Na1 Na3 102.13(8) 2_645 2_646 ?
Na1 Na2 Na1 59.68(4) 1_566 2_666 ?
Na1 Na2 Na4 149.90(6) 1_566 1_556 ?
Na1 Na2 Na4 131.61(6) 2_666 1_556 ?
O2 Na2 Na1 102.54(8) 1_556 2_666 ?
O2 Na2 Na1 43.72(7) 1_556 1_566 ?
O2 Na2 Na4 120.84(8) 1_556 1_556 ?
O2 Na2 O11 80.79(10) 1_556 . ?
O2 Na2 O1 77.97(10) 1_556 1_566 ?
O2 Na2 C13 96.03(11) 1_556 1_566 ?
O2 Na2 C16 68.79(10) 1_556 1_556 ?
O2 Na2 C12 96.88(11) 1_556 . ?
O11 Na2 Na1 85.60(7) . 1_566 ?
O11 Na2 Na1 84.33(7) . 2_666 ?
O11 Na2 Na4 120.61(8) . 1_556 ?
O11 Na2 C13 132.55(10) . 1_566 ?
O11 Na2 C16 90.66(10) . 1_556 ?
O11 Na2 C12 25.92(10) . . ?
O12 Na2 Na1 41.22(8) . 2_666 ?
O12 Na2 Na1 85.62(8) . 1_566 ?
O12 Na2 Na4 121.45(9) . 1_556 ?
O12 Na2 O2 114.66(11) . 1_556 ?
O12 Na2 O11 51.84(9) . . ?
O12 Na2 O4 124.51(12) . 1_556 ?
O12 Na2 O1 85.76(11) . 1_566 ?
O12 Na2 O3 101.39(11) . 1_566 ?
O12 Na2 C13 89.25(10) . 1_566 ?
O12 Na2 C16 138.22(12) . 1_556 ?
O12 Na2 C12 26.03(11) . . ?
O4 Na2 Na1 162.97(9) 1_556 2_666 ?
O4 Na2 Na1 136.07(9) 1_556 1_566 ?
O4 Na2 Na4 40.44(8) 1_556 1_556 ?
O4 Na2 O2 92.43(11) 1_556 1_556 ?
O4 Na2 O11 90.19(10) 1_556 . ?
O4 Na2 O1 149.13(11) 1_556 1_566 ?
O4 Na2 C13 137.22(11) 1_556 1_566 ?
O4 Na2 C16 24.05(10) 1_556 1_556 ?
O4 Na2 C12 109.71(12) 1_556 . ?
O1 Na2 Na1 44.83(7) 1_566 2_666 ?
O1 Na2 Na1 40.95(7) 1_566 1_566 ?
O1 Na2 Na4 121.71(8) 1_566 1_556 ?
O1 Na2 O11 116.54(10) 1_566 . ?
O1 Na2 C13 21.86(9) 1_566 1_566 ?
O1 Na2 C16 132.78(11) 1_566 1_556 ?
O1 Na2 C12 100.60(11) 1_566 . ?
O3 Na2 Na1 127.43(9) 1_566 1_566 ?
O3 Na2 Na1 92.23(9) 1_566 2_666 ?
O3 Na2 Na4 40.88(8) 1_566 1_556 ?
O3 Na2 O2 139.44(12) 1_566 1_556 ?
O3 Na2 O11 138.77(11) 1_566 . ?
O3 Na2 O4 81.29(11) 1_566 1_556 ?
O3 Na2 O1 87.18(11) 1_566 1_566 ?
O3 Na2 C13 65.36(10) 1_566 1_566 ?
O3 Na2 C16 96.71(10) 1_566 1_556 ?
O3 Na2 C12 123.06(12) 1_566 . ?
C13 Na2 Na1 62.69(8) 1_566 1_566 ?
C13 Na2 Na1 49.86(7) 1_566 2_666 ?
C13 Na2 Na4 101.74(8) 1_566 1_556 ?
C16 Na2 Na1 170.66(9) 1_556 2_666 ?
C16 Na2 Na1 112.16(9) 1_556 1_566 ?
C16 Na2 Na4 57.70(8) 1_556 1_556 ?
C16 Na2 C13 132.52(11) 1_556 1_566 ?
C12 Na2 Na1 60.90(9) . 2_666 ?
C12 Na2 Na1 83.36(8) . 1_566 ?
C12 Na2 Na4 126.72(9) . 1_556 ?
C12 Na2 C13 110.74(11) . 1_566 ?
C12 Na2 C16 115.50(12) . 1_556 ?
Na1 Na3 Na2 55.56(4) 2_656 1_545 ?
Na1 Na3 Na3 133.82(5) 2_656 2_547 ?
Na1 Na3 Na3 128.93(5) 2_656 2_557 ?
Na1 Na3 H10B 99.4 2_656 . ?
Na2 Na3 Na3 123.58(6) 1_545 2_557 ?
Na2 Na3 Na3 78.94(4) 1_545 2_547 ?
Na2 Na3 H10B 79.1 1_545 . ?
Na3 Na3 Na3 80.77(5) 2_547 2_557 ?
Na3 Na3 H10B 77.0 2_547 . ?
Na3 Na3 H10B 45.1 2_557 . ?
O11 Na3 Na1 40.84(8) . 2_656 ?
O11 Na3 Na2 88.54(8) . 1_545 ?
O11 Na3 Na3 158.55(10) . 2_547 ?
O11 Na3 Na3 92.07(7) . 2_557 ?
O11 Na3 O10 167.04(11) . 2_547 ?
O11 Na3 H10B 83.6 . . ?
O11 Na3 C12 98.36(11) . 1_545 ?
O12 Na3 Na1 39.80(8) 1_545 2_656 ?
O12 Na3 Na2 32.21(7) 1_545 1_545 ?
O12 Na3 Na3 154.03(10) 1_545 2_557 ?
O12 Na3 Na3 97.01(8) 1_545 2_547 ?
O12 Na3 O11 80.60(10) 1_545 . ?
O12 Na3 O10 91.53(11) 1_545 2_547 ?
O12 Na3 O10 122.75(12) 1_545 . ?
O12 Na3 H10B 109.0 1_545 . ?
O12 Na3 C12 22.22(10) 1_545 1_545 ?
O10 Na3 Na1 130.21(9) 2_547 2_656 ?
O10 Na3 Na1 118.95(9) . 2_656 ?
O10 Na3 Na2 90.22(8) 2_547 1_545 ?
O10 Na3 Na2 90.73(8) . 1_545 ?
O10 Na3 Na3 32.26(6) 2_547 2_547 ?
O10 Na3 Na3 99.35(9) 2_547 2_557 ?
O10 Na3 Na3 63.69(9) . 2_547 ?
O10 Na3 Na3 33.70(8) . 2_557 ?
O10 Na3 O11 99.51(11) . . ?
O10 Na3 O10 93.40(9) . 2_547 ?
O10 Na3 H10B 19.5 . . ?
O10 Na3 H10B 108.8 2_547 . ?
O10 Na3 C12 71.81(10) 2_547 1_545 ?
O10 Na3 C12 132.03(11) . 1_545 ?
O9 Na3 Na1 106.59(9) . 2_656 ?
O9 Na3 Na2 155.11(10) . 1_545 ?
O9 Na3 Na3 80.73(9) . 2_557 ?
O9 Na3 Na3 113.38(10) . 2_547 ?
O9 Na3 O11 85.03(11) . . ?
O9 Na3 O12 122.91(12) . 1_545 ?
O9 Na3 O10 114.03(12) . . ?
O9 Na3 O10 90.74(12) . 2_547 ?
O9 Na3 H10B 123.8 . . ?
O9 Na3 C12 111.59(11) . 1_545 ?
C12 Na3 Na1 58.39(8) 1_545 2_656 ?
C12 Na3 Na2 45.72(7) 1_545 1_545 ?
C12 Na3 Na3 85.37(7) 1_545 2_547 ?
C12 Na3 Na3 164.40(9) 1_545 2_557 ?
C12 Na3 H10B 124.4 1_545 . ?
O4 Na4 Na2 42.14(8) . 1_554 ?
O4 Na4 O6 92.27(11) . . ?
O4 Na4 O3 84.19(11) . 1_565 ?
O4 Na4 O9 93.54(11) . 2_556 ?
O4 Na4 O8 145.52(13) . 2_556 ?
O4 Na4 O5 92.27(12) . . ?
O4 Na4 C9 119.06(13) . 2_556 ?
O6 Na4 Na2 86.82(8) . 1_554 ?
O6 Na4 C9 147.52(12) . 2_556 ?
O3 Na4 Na2 42.08(8) 1_565 1_554 ?
O3 Na4 O6 84.90(11) 1_565 . ?
O3 Na4 O9 93.54(12) 1_565 2_556 ?
O3 Na4 O8 106.88(12) 1_565 2_556 ?
O3 Na4 O5 166.64(14) 1_565 . ?
O3 Na4 C9 105.32(13) 1_565 2_556 ?
O9 Na4 Na2 96.05(8) 2_556 1_554 ?
O9 Na4 O6 173.80(12) 2_556 . ?
O9 Na4 C9 27.61(11) 2_556 2_556 ?
O8 Na4 Na2 139.68(10) 2_556 1_554 ?
O8 Na4 O6 120.71(11) 2_556 . ?
O8 Na4 O9 54.04(10) 2_556 2_556 ?
O8 Na4 C9 26.97(12) 2_556 2_556 ?
O5 Na4 Na2 132.64(11) . 1_554 ?
O5 Na4 O6 82.37(12) . . ?
O5 Na4 O9 99.55(13) . 2_556 ?
O5 Na4 O8 83.25(13) . 2_556 ?
O5 Na4 C9 87.68(14) . 2_556 ?
C9 Na4 Na2 121.59(10) 2_556 1_554 ?
Na1 O2 Na1 88.93(9) 1_565 2_655 ?
Na2 O2 Na1 99.17(11) 1_554 2_655 ?
Na2 O2 Na1 92.95(11) 1_554 1_565 ?
C13 O2 Na1 134.5(2) . 1_565 ?
C13 O2 Na1 88.5(2) . 2_655 ?
C13 O2 Na2 132.2(2) . 1_554 ?
Na1 O11 Na2 96.19(10) 2_656 . ?
Na3 O11 Na1 98.48(11) . 2_656 ?
Na3 O11 Na2 120.02(11) . . ?
C12 O11 Na1 123.9(2) . 2_656 ?
C12 O11 Na2 83.8(2) . . ?
C12 O11 Na3 129.8(2) . . ?
Na2 O12 Na1 97.80(11) . 2_666 ?
Na3 O12 Na1 101.00(11) 1_565 2_666 ?
Na3 O12 Na2 115.87(12) 1_565 . ?
C12 O12 Na1 128.1(2) . 2_666 ?
C12 O12 Na2 99.8(2) . . ?
C12 O12 Na3 113.9(2) . 1_565 ?
Na4 O4 Na2 97.42(12) . 1_554 ?
C16 O4 Na2 105.9(2) . 1_554 ?
C16 O4 Na4 123.0(2) . . ?
Na1 O1 Na1 93.72(10) . 2_655 ?
Na1 O1 Na2 94.51(11) . 1_544 ?
Na2 O1 Na1 91.23(11) 1_544 2_655 ?
C13 O1 Na1 92.3(2) . 2_655 ?
C13 O1 Na1 153.2(3) . . ?
C13 O1 Na2 111.5(2) . 1_544 ?
C1 O6 Na4 110.9(3) . . ?
Na3 O10 Na3 114.04(12) . 2_557 ?
Na3 O10 H10A 130.8 2_557 . ?
Na3 O10 H10A 104.2 . . ?
Na3 O10 H10B 111.8 2_557 . ?
Na3 O10 H10B 92.3 . . ?
H10A O10 H10B 95.9 . . ?
Na4 O3 Na2 97.03(12) 1_545 1_544 ?
C16 O3 Na2 135.8(3) . 1_544 ?
C16 O3 Na4 126.6(3) . 1_545 ?
Na3 O9 Na4 131.16(14) . 2_546 ?
C9 O9 Na3 136.5(3) . . ?
C9 O9 Na4 87.0(2) . 2_546 ?
C9 O8 Na4 92.4(3) . 2_546 ?
C1 N2 H2 119.5 . . ?
C1 N2 C15 121.1(3) . . ?
C15 N2 H2 119.5 . . ?
C8 N1 H1 118.9 . . ?
C8 N1 C10 122.2(3) . . ?
C10 N1 H1 118.9 . . ?
Na4 O5 H5 123.2 . . ?
C17 O5 Na4 123.5(4) . . ?
C17 O5 H5 102.2 . . ?
Na1 C13 Na2 72.36(9) 2_655 1_544 ?
O2 C13 Na1 65.07(19) . 2_655 ?
O2 C13 Na2 126.4(2) . 1_544 ?
O2 C13 C14 117.5(3) . . ?
O1 C13 Na1 61.43(19) . 2_655 ?
O1 C13 Na2 46.68(19) . 1_544 ?
O1 C13 O2 124.2(3) . . ?
O1 C13 C14 118.2(3) . . ?
C14 C13 Na1 162.0(3) . 2_655 ?
C14 C13 Na2 94.4(2) . 1_544 ?
O4 C16 Na2 50.02(19) . 1_554 ?
O4 C16 C15 116.2(3) . . ?
O3 C16 Na2 135.1(3) . 1_554 ?
O3 C16 O4 126.0(4) . . ?
O3 C16 C15 117.8(3) . . ?
C15 C16 Na2 84.8(2) . 1_554 ?
Na2 C12 Na3 83.85(10) . 1_565 ?
O11 C12 Na2 70.3(2) . . ?
O11 C12 Na3 130.9(2) . 1_565 ?
O11 C12 O12 124.0(3) . . ?
O11 C12 C11 121.1(3) . . ?
O12 C12 Na2 54.14(18) . . ?
O12 C12 Na3 43.87(18) . 1_565 ?
O12 C12 C11 114.9(3) . . ?
C11 C12 Na2 166.1(3) . . ?
C11 C12 Na3 92.6(2) . 1_565 ?
O7 C8 N1 123.4(4) . . ?
O7 C8 C5A 120.4(4) . . ?
O7 C8 C5B 120.4(4) . . ?
N1 C8 C5A 116.2(4) . . ?
N1 C8 C5B 116.2(4) . . ?
C13 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 C13 108.8(3) . . ?
C15 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
O6 C1 N2 123.2(4) . . ?
O6 C1 C2A 120.0(4) . . ?
O6 C1 C2B 120.0(4) . . ?
N2 C1 C2A 116.8(4) . . ?
N2 C1 C2B 116.8(4) . . ?
N2 C15 C16 110.3(3) . . ?
N2 C15 C14 111.2(3) . . ?
N2 C15 H15 108.3 . . ?
C16 C15 H15 108.3 . . ?
C14 C15 C16 110.4(3) . . ?
C14 C15 H15 108.3 . . ?
N1 C10 H10 109.2 . . ?
N1 C10 C11 109.6(3) . . ?
N1 C10 C9 111.5(3) . . ?
C11 C10 H10 109.2 . . ?
C11 C10 C9 108.1(3) . . ?
C9 C10 H10 109.2 . . ?
C12 C11 C10 117.0(3) . . ?
C12 C11 H11A 108.0 . . ?
C12 C11 H11B 108.0 . . ?
C10 C11 H11A 108.0 . . ?
C10 C11 H11B 108.0 . . ?
H11A C11 H11B 107.3 . . ?
C3A C2A C1 124.1(4) . . ?
C3A C2A C7A 119.3(4) . . ?
C7A C2A C1 116.5(4) . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0(4) . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 119.5 . . ?
C5A C4A C3A 121.1(4) . . ?
C5A C4A H4A 119.5 . . ?
C4A C5A C8 119.5(4) . . ?
C4A C5A C6A 119.2(4) . . ?
C6A C5A C8 121.3(4) . . ?
C5A C6A H6A 120.1 . . ?
C7A C6A C5A 119.9(4) . . ?
C7A C6A H6A 120.1 . . ?
C2A C7A H7A 119.8 . . ?
C6A C7A C2A 120.4(4) . . ?
C6A C7A H7A 119.8 . . ?
C3B C2B C1 119.1(8) . . ?
C7B C2B C1 121.1(8) . . ?
C7B C2B C3B 119.6(11) . . ?
C2B C3B H3B 120.1 . . ?
C4B C3B C2B 119.8(12) . . ?
C4B C3B H3B 120.1 . . ?
C3B C4B H4B 119.9 . . ?
C3B C4B C5B 120.2(12) . . ?
C5B C4B H4B 119.9 . . ?
C4B C5B C8 115.8(8) . . ?
C6B C5B C8 124.2(8) . . ?
C6B C5B C4B 120.0(11) . . ?
C5B C6B H6B 120.1 . . ?
C5B C6B C7B 119.7(12) . . ?
C7B C6B H6B 120.1 . . ?
C2B C7B C6B 120.6(12) . . ?
C2B C7B H7B 119.7 . . ?
C6B C7B H7B 119.7 . . ?
O9 C9 Na4 65.4(2) . 2_546 ?
O9 C9 C10 116.3(4) . . ?
O8 C9 Na4 60.7(2) . 2_546 ?
O8 C9 O9 124.1(4) . . ?
O8 C9 C10 119.6(4) . . ?
C10 C9 Na4 168.1(3) . 2_546 ?
O5 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
O5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

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 O2 C13 Na1 -87.1(3) 1_565 . . 2_655 ?
Na1 O2 C13 Na2 -40.6(2) 2_655 . . 1_544 ?
Na1 O2 C13 Na2 -127.7(3) 1_565 . . 1_544 ?
Na1 O2 C13 O1 -69.6(5) 1_565 . . . ?
Na1 O2 C13 O1 17.4(4) 2_655 . . . ?
Na1 O2 C13 C14 -160.1(3) 2_655 . . . ?
Na1 O2 C13 C14 112.8(3) 1_565 . . . ?
Na1 O11 C12 Na2 -93.3(2) 2_656 . . . ?
Na1 O11 C12 Na3 -155.85(17) 2_656 . . 1_565 ?
Na1 O11 C12 O12 -100.3(4) 2_656 . . . ?
Na1 O11 C12 C11 77.8(4) 2_656 . . . ?
Na1 O12 C12 Na2 108.1(3) 2_666 . . . ?
Na1 O12 C12 Na3 -127.8(3) 2_666 . . 1_565 ?
Na1 O12 C12 O11 116.3(3) 2_666 . . . ?
Na1 O12 C12 C11 -62.0(4) 2_666 . . . ?
Na1 O1 C13 Na1 102.9(5) . . . 2_655 ?
Na1 O1 C13 Na2 -164.8(6) . . . 1_544 ?
Na1 O1 C13 Na2 92.24(17) 2_655 . . 1_544 ?
Na1 O1 C13 O2 84.9(6) . . . . ?
Na1 O1 C13 O2 -18.0(4) 2_655 . . . ?
Na1 O1 C13 C14 -97.5(6) . . . . ?
Na1 O1 C13 C14 159.5(3) 2_655 . . . ?
Na1 C13 C14 C15 -48.1(10) 2_655 . . . ?
Na2 O2 C13 Na1 101.1(3) 1_554 . . 2_655 ?
Na2 O2 C13 Na2 60.4(4) 1_554 . . 1_544 ?
Na2 O2 C13 O1 118.5(4) 1_554 . . . ?
Na2 O2 C13 C14 -59.1(5) 1_554 . . . ?
Na2 O11 C12 Na3 -62.5(3) . . . 1_565 ?
Na2 O11 C12 O12 -7.0(3) . . . . ?
Na2 O11 C12 C11 171.2(3) . . . . ?
Na2 O12 C12 Na3 124.1(2) . . . 1_565 ?
Na2 O12 C12 O11 8.2(4) . . . . ?
Na2 O12 C12 C11 -170.1(3) . . . . ?
Na2 O4 C16 O3 -122.2(4) 1_554 . . . ?
Na2 O4 C16 C15 57.0(3) 1_554 . . . ?
Na2 O1 C13 Na1 -92.24(17) 1_544 . . 2_655 ?
Na2 O1 C13 O2 -110.2(4) 1_544 . . . ?
Na2 O1 C13 C14 67.3(4) 1_544 . . . ?
Na2 O3 C16 Na2 37.6(6) 1_544 . . 1_554 ?
Na2 O3 C16 O4 104.3(5) 1_544 . . . ?
Na2 O3 C16 C15 -74.9(4) 1_544 . . . ?
Na2 C13 C14 C15 -89.8(3) 1_544 . . . ?
Na2 C16 C15 N2 139.4(3) 1_554 . . . ?
Na2 C16 C15 C14 -97.4(3) 1_554 . . . ?
Na2 C12 C11 C10 148.7(9) . . . . ?
Na3 O11 C12 Na2 124.4(3) . . . . ?
Na3 O11 C12 Na3 61.9(4) . . . 1_565 ?
Na3 O11 C12 O12 117.4(4) . . . . ?
Na3 O11 C12 C11 -64.4(4) . . . . ?
Na3 O12 C12 Na2 -124.1(2) 1_565 . . . ?
Na3 O12 C12 O11 -116.0(3) 1_565 . . . ?
Na3 O12 C12 C11 65.7(3) 1_565 . . . ?
Na3 O9 C9 Na4 154.3(4) . . . 2_546 ?
Na3 O9 C9 O8 170.7(3) . . . . ?
Na3 O9 C9 C10 -12.6(6) . . . . ?
Na3 C12 C11 C10 -136.8(3) 1_565 . . . ?
Na4 O4 C16 Na2 -110.2(3) . . . 1_554 ?
Na4 O4 C16 O3 127.6(4) . . . . ?
Na4 O4 C16 C15 -53.2(4) . . . . ?
Na4 O6 C1 N2 69.6(5) . . . . ?
Na4 O6 C1 C2A -110.9(4) . . . . ?
Na4 O6 C1 C2B -110.9(4) . . . . ?
Na4 O3 C16 Na2 -153.6(2) 1_545 . . 1_554 ?
Na4 O3 C16 O4 -86.9(4) 1_545 . . . ?
Na4 O3 C16 C15 93.9(4) 1_545 . . . ?
Na4 O9 C9 O8 16.3(4) 2_546 . . . ?
Na4 O9 C9 C10 -166.9(3) 2_546 . . . ?
Na4 O8 C9 O9 -17.0(5) 2_546 . . . ?
Na4 O8 C9 C10 166.3(3) 2_546 . . . ?
O2 C13 C14 C15 45.6(5) . . . . ?
O11 C12 C11 C10 5.6(5) . . . . ?
O12 C12 C11 C10 -176.0(3) . . . . ?
O4 C16 C15 N2 99.2(4) . . . . ?
O4 C16 C15 C14 -137.6(3) . . . . ?
O1 C13 C14 C15 -132.1(4) . . . . ?
O6 C1 C2A C3A -156.3(4) . . . . ?
O6 C1 C2A C7A 24.0(6) . . . . ?
O6 C1 C2B C3B 134.5(12) . . . . ?
O6 C1 C2B C7B -40.4(13) . . . . ?
O3 C16 C15 N2 -81.6(4) . . . . ?
O3 C16 C15 C14 41.7(5) . . . . ?
O7 C8 C5A C4A -24.9(7) . . . . ?
O7 C8 C5A C6A 152.7(5) . . . . ?
O7 C8 C5B C4B 41.2(13) . . . . ?
O7 C8 C5B C6B -139.4(14) . . . . ?
N2 C1 C2A C3A 23.1(6) . . . . ?
N2 C1 C2A C7A -156.6(4) . . . . ?
N2 C1 C2B C3B -46.0(13) . . . . ?
N2 C1 C2B C7B 139.0(13) . . . . ?
N1 C8 C5A C4A 156.0(4) . . . . ?
N1 C8 C5A C6A -26.3(6) . . . . ?
N1 C8 C5B C4B -137.9(12) . . . . ?
N1 C8 C5B C6B 41.6(14) . . . . ?
N1 C10 C11 C12 -151.3(3) . . . . ?
N1 C10 C9 Na4 67.9(15) . . . 2_546 ?
N1 C10 C9 O9 163.1(4) . . . . ?
N1 C10 C9 O8 -20.0(6) . . . . ?
C13 C14 C15 N2 173.4(3) . . . . ?
C13 C14 C15 C16 50.7(4) . . . . ?
C8 N1 C10 C11 153.4(4) . . . . ?
C8 N1 C10 C9 -87.1(5) . . . . ?
C8 C5A C6A C7A -175.4(4) . . . . ?
C8 C5B C6B C7B -179.5(7) . . . . ?
C1 N2 C15 C16 -97.0(4) . . . . ?
C1 N2 C15 C14 140.2(4) . . . . ?
C1 C2A C3A C4A -177.3(4) . . . . ?
C1 C2A C7A C6A 177.0(4) . . . . ?
C1 C2B C3B C4B -174.9(4) . . . . ?
C1 C2B C7B C6B 174.8(7) . . . . ?
C15 N2 C1 O6 -0.2(6) . . . . ?
C15 N2 C1 C2A -179.6(3) . . . . ?
C15 N2 C1 C2B -179.6(3) . . . . ?
C10 N1 C8 O7 -5.8(7) . . . . ?
C10 N1 C8 C5A 173.2(4) . . . . ?
C10 N1 C8 C5B 173.2(4) . . . . ?
C11 C10 C9 Na4 -171.7(12) . . . 2_546 ?
C11 C10 C9 O9 -76.5(5) . . . . ?
C11 C10 C9 O8 100.4(4) . . . . ?
C2A C3A C4A C5A 0.2(7) . . . . ?
C3A C2A C7A C6A -2.7(7) . . . . ?
C3A C4A C5A C8 175.1(4) . . . . ?
C3A C4A C5A C6A -2.6(7) . . . . ?
C4A C5A C6A C7A 2.2(7) . . . . ?
C5A C6A C7A C2A 0.4(7) . . . . ?
C7A C2A C3A C4A 2.4(7) . . . . ?
C2B C3B C4B C5B 0.0(4) . . . . ?
C3B C2B C7B C6B -0.2(9) . . . . ?
C3B C4B C5B C8 179.5(4) . . . . ?
C3B C4B C5B C6B 0.0(9) . . . . ?
C4B C5B C6B C7B -0.1(12) . . . . ?
C5B C6B C7B C2B 0.2(12) . . . . ?
C7B C2B C3B C4B 0.1(4) . . . . ?
C9 C10 C11 C12 87.1(4) . . . . ?

####################################################################### 
# 
# 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_MOF-705_sc
_database_code_depnum_ccdc_archive 'CCDC 1420345'
_audit_update_record             
;
2015-08-24 deposited with the CCDC.
2015-09-30 downloaded from the CCDC.
;
_audit_creation_date             2015-08-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            'MOF-705 after supercritical CO2'
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C32.5 H32.23 N4 Na8 O23.73, C0.33 O0.75, 0.73(H2 O), 0.25(O), 0.25(C O)'
_chemical_formula_sum            'C33.08 H33.70 N4 Na8 O25.71'
_chemical_formula_weight         1082.58
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.0080 0.0040 'Calculated using XDISP in WinGX (Farrugia, 1999)'
O O 0.0130 0.0070 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Na Na 0.0440 0.0300 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   24.0448(19)
_cell_length_b                   5.2432(5)
_cell_length_c                   16.9833(14)
_cell_angle_alpha                90
_cell_angle_beta                 103.366(6)
_cell_angle_gamma                90
_cell_volume                     2083.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.992
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/4 (Bruker,2014/4)'
_exptl_crystal_description       Needle
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1078
_diffrn_reflns_av_unetI/netI     0.0978
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18857
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        23.300
_diffrn_reflns_theta_max         23.539
_diffrn_reflns_theta_min         2.568
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_type           synchrotron
_diffrn_source                   
;
Advanced Light Source, station 11.3.1
;
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_radiation_wavelength     0.7749
_reflns_Friedel_coverage         0.746
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                3270
_reflns_number_total             4815
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2 Bruker-AXS, Madison WI'
_computing_cell_refinement       'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_structure_solution    'SHELXT 2014/4 Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2013)'
_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'
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
 Flack x determined using 1129 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         4815
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0684
_refine_ls_restrained_S_all      1.007
_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)+(0.1092P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1878

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². All non-hydrogen atoms were 
 refined anisotropically. 
 Hydrogen atoms were placed geometrically on the carbon atoms and refined
 with a riding model.
 See _olex2_refinement_description for further details.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H9A,H9B} of O9, {H17A,H17B} of O17, All C(H,H) groups,
  All C(H,H,H) groups, All N(H) groups, All O(H) groups
 At 1.5 times of:
  {H25A,H25B} of O25, {H16A,H16B} of O16
2. Uiso/Uaniso restraints and constraints
Uanis(O6B) = Uanis(O6A)
Uanis(C6) = Uanis(C22)
Uanis(C1) = Uanis(C15) = Uanis(C20) = Uanis(C31)
Uanis(C24) = Uanis(C23) = Uanis(C26) = Uanis(C27)
3. Rigid body (RIGU) restrains
 N3, C21, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6, C5, N1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O6B)=1-FVAR(1)
 Sof(O6A)=Sof(O25)=Sof(H25A)=Sof(H25B)=Sof(O24)=Sof(H24A)=FVAR(1)
 Fixed Sof: O26(0.75) O27(0.25) C34(0.33333) C33(0.5) H33A(0.5) H33B(0.5)
 H33C(0.5) O28(0.25) C35(0.25)
5.a Free rotating group:
 O25(H25A,H25B)
5.b Rotating group:
 O16(H16A,H16B)
5.c Ternary CH refined with riding coordinates:
 C18(H18), C3(H3A), C13(H13), C29(H29)
5.d Secondary CH2 refined with riding coordinates:
 O9(H9A,H9B), O17(H17A,H17B), C14(H14A,H14B), C19(H19A,H19B), C2(H2A,H2B),
 C30(H30A,H30B)
5.e Me refined with riding coordinates:
 C33(H33A,H33B,H33C)
5.f Aromatic/amide H refined with riding coordinates:
 N3(H3), N1(H1), N2(H2), N4(H4), C11(H11), C27(H27), C23(H23), C10(H10),
 C8(H8), C7(H7), C24(H24), C26(H26)
5.g Tetrahedral OH refined as rotating group:
 O24(H24A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap

# start Validation Reply Form
_vrf_THETM01_MOF-705_sc          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal size was only sufficient for 0.98 A resolution data,
even with synchrotron radiation.
;
_vrf_PLAT027_MOF-705_sc          
;
PROBLEM: _diffrn_reflns_theta_full (too) Low ............      23.30 Degree
RESPONSE: The crystal size was only sufficient for 0.98 A resolution data,
even with synchrotron radiation.
;
_vrf_PLAT089_MOF-705_sc          
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       4.43 Note  
RESPONSE: This is a result of the limited data resolution (0.98 A).
;
_vrf_PLAT112_MOF-705_sc          
;
PROBLEM: ADDSYM Detects Additional (Pseudo) Symm. Elem...        a/2 Check 
RESPONSE: There is a superstructure element of alternating water and
(partially occupied) methanol molecules along with a disordered carboxylate
group (O6A and O6B) which generates this message.
;
_vrf_PLAT340_MOF-705_sc          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0192 Ang.  
RESPONSE: This is a result of the limited data resolution (0.98 A).
;
_vrf_PLAT420_MOF-705_sc          
;
PROBLEM: D-H Without Acceptor       >O24    -  >H24A   ..     Please Check 
RESPONSE: The acceptor species is located within the pore, but no meaningful
density could be modelled. This could be a result of disordered density in the
pores, or because the supercritical CO2 process has removed the acceptor 
species.
;
_vrf_PLAT430_MOF-705_sc          
;
PROBLEM: Short Inter D...A Contact  O11    ..  O28     ..       2.61 Ang.  
RESPONSE: One of these two species are located in the pore and are partially
occupied, thus the hydrogen atom on the oxygen was not refined. For instance,
O28 is modeled as a partially occupied methanol molecule. Due to 
its low occupancy, the hydrogen atom on the oxygen was not modeled.
However it is expected this species is indeed hydrogen bonding to the 
oxygen, O11, on the amide group of the linker.
;
# end Validation Reply Form
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
Na8 Na 0.04619(19) -1.0311(10) -0.9641(3) 0.0211(13) Uani 1 1 d . . . . .
Na5 Na -0.0812(2) 0.0093(9) 0.0915(3) 0.0196(13) Uani 1 1 d . . . . .
Na1 Na -0.54697(19) -1.5737(9) -0.0408(3) 0.0232(14) Uani 1 1 d . . . . .
Na4 Na -0.19383(19) 0.4337(10) -0.0339(3) 0.0222(13) Uani 1 1 d . . . . .
Na2 Na -0.4167(2) -0.5331(10) -0.0839(3) 0.0222(13) Uani 1 1 d . . . . .
Na6 Na -0.3057(2) -0.0845(10) -0.9656(3) 0.0245(13) Uani 1 1 d . . . . .
Na7 Na -0.1630(2) -0.8953(10) -0.7661(3) 0.0243(14) Uani 1 1 d . . . . .
Na3 Na -0.3352(2) -0.4658(11) -0.2305(3) 0.0339(17) Uani 1 1 d . . . . .
O8 O -0.1183(3) 0.1706(17) -0.0375(5) 0.020(2) Uani 1 1 d . . . . .
O1 O -0.4990(3) -1.2685(17) -0.0901(5) 0.019(2) Uani 1 1 d . . . . .
O7 O -0.1246(3) -0.2499(17) -0.0402(5) 0.020(2) Uani 1 1 d . . . . .
O20 O -0.3778(4) -0.3609(16) -0.9528(5) 0.022(2) Uani 1 1 d . . . . .
O14 O -0.1381(4) -0.2408(17) -0.8375(5) 0.023(2) Uani 1 1 d . . . . .
O12 O -0.0091(4) -0.3084(17) -0.8992(5) 0.023(2) Uani 1 1 d . . . . .
O9 O -0.2383(3) 0.5753(17) 0.0679(5) 0.023(2) Uani 1 1 d . . . . .
H9A H -0.2080 0.6298 0.1149 0.027 Uiso 1 1 calc R . . . .
H9B H -0.2581 0.4278 0.0856 0.027 Uiso 1 1 calc R . . . .
O4 O -0.3608(4) -0.7810(18) -0.1543(5) 0.025(2) Uani 1 1 d . . . . .
O21 O -0.3766(3) -0.7816(17) -0.9567(5) 0.022(2) Uani 1 1 d . . . . .
O13 O 0.0032(4) -0.7256(18) -0.9039(5) 0.025(2) Uani 1 1 d . . . . .
O15 O -0.1144(3) -0.6505(17) -0.8413(5) 0.022(2) Uani 1 1 d . . . . .
O17 O -0.2584(4) 0.0726(17) -1.0639(5) 0.025(2) Uani 1 1 d . . . . .
H17A H -0.2883 0.1176 -1.1125 0.030 Uiso 1 1 calc R . . . .
H17B H -0.2364 -0.0711 -1.0794 0.030 Uiso 1 1 calc R . . . .
O2 O -0.4883(4) -0.8507(17) -0.0988(5) 0.024(2) Uani 1 1 d . . . . .
O19 O -0.2583(4) -0.8719(17) -0.8468(6) 0.024(2) Uani 1 1 d . . . . .
O23 O -0.4193(3) -0.5478(18) -0.3349(5) 0.024(2) Uani 1 1 d . . . . .
O5 O -0.2390(4) -0.3752(18) -0.1560(6) 0.027(2) Uani 1 1 d . . . . .
O10 O -0.0779(4) 0.0041(19) -0.6625(5) 0.026(2) Uani 1 1 d . . . . .
O3 O -0.3801(4) -1.1989(19) -0.1551(6) 0.027(2) Uani 1 1 d . . . . .
O16 O -0.1855(4) -0.5226(19) -0.6996(5) 0.030(2) Uani 1 1 d . . . . .
H16A H -0.1883 -0.5600 -0.6500 0.045 Uiso 1 1 d GR . . . .
H16B H -0.2184 -0.4588 -0.7265 0.045 Uiso 1 1 d GR . . . .
O18 O -0.2508(4) -1.063(2) -0.7279(6) 0.036(3) Uani 1 1 d . . . . .
N3 N -0.0529(4) -0.408(2) -0.6746(6) 0.020(3) Uani 1 1 d . U . . .
H3 H -0.0442 -0.5554 -0.6504 0.024 Uiso 1 1 calc R . . . .
N1 N -0.4427(4) -0.961(2) -0.3208(6) 0.020(3) Uani 1 1 d . U . . .
H1 H -0.4505 -1.1103 -0.3445 0.024 Uiso 1 1 calc R . . . .
N2 N -0.3471(4) -0.819(2) -0.7042(7) 0.024(3) Uani 1 1 d . . . . .
H2 H -0.3267 -0.7092 -0.6704 0.029 Uiso 1 1 calc R . . . .
C31 C -0.1287(5) -0.038(3) -0.0749(8) 0.0158(14) Uani 1 1 d . . . . .
N4 N -0.1478(5) -0.238(3) -0.2929(7) 0.031(3) Uani 1 1 d . . . . .
H4 H -0.1523 -0.0873 -0.3161 0.037 Uiso 1 1 calc R . . . .
C20 C -0.0015(5) -0.524(3) -0.8668(8) 0.0158(14) Uani 1 1 d . . . . .
O22 O -0.4098(5) -1.142(2) -0.7189(7) 0.050(3) Uani 1 1 d . . . . .
C15 C -0.3691(5) -0.577(3) -0.9195(8) 0.0158(14) Uani 1 1 d . . . . .
C1 C -0.4947(5) -1.074(3) -0.1285(8) 0.0158(14) Uani 1 1 d . . . . .
C5 C -0.4255(5) -0.768(3) -0.3610(8) 0.018(3) Uani 1 1 d . U . . .
C18 C -0.0473(5) -0.373(2) -0.7569(7) 0.017(3) Uani 1 1 d . . . . .
H18 H -0.0369 -0.1909 -0.7630 0.020 Uiso 1 1 calc R . . . .
C21 C -0.0716(5) -0.214(3) -0.6345(8) 0.019(3) Uani 1 1 d . U . . .
C6 C -0.4179(5) -0.827(2) -0.4440(8) 0.020(2) Uani 1 1 d . U . . .
C14 C -0.3514(5) -0.572(2) -0.8273(7) 0.015(3) Uani 1 1 d . . . . .
H14A H -0.3821 -0.4882 -0.8068 0.018 Uiso 1 1 calc R . . . .
H14B H -0.3167 -0.4652 -0.8111 0.018 Uiso 1 1 calc R . . . .
C3 C -0.4486(6) -0.925(3) -0.2377(7) 0.022(3) Uani 1 1 d . . . . .
H3A H -0.4592 -0.7426 -0.2313 0.026 Uiso 1 1 calc R . . . .
O26 O -0.2707(5) -1.390(3) -0.6110(8) 0.039(4) Uani 0.75 1 d . . P A 2
C19 C 0.0009(5) -0.540(3) -0.7762(7) 0.021(3) Uani 1 1 d . . . . .
H19A H 0.0385 -0.4780 -0.7450 0.025 Uiso 1 1 calc R . . . .
H19B H -0.0038 -0.7187 -0.7606 0.025 Uiso 1 1 calc R . . . .
C13 C -0.3388(6) -0.834(3) -0.7848(8) 0.023(3) Uani 1 1 d . . . . .
H13 H -0.3667 -0.9609 -0.8155 0.028 Uiso 1 1 calc R . . . .
C2 C -0.4957(5) -1.094(2) -0.2192(7) 0.017(3) Uani 1 1 d . . . . .
H2A H -0.4895 -1.2733 -0.2333 0.021 Uiso 1 1 calc R . . . .
H2B H -0.5334 -1.0386 -0.2517 0.021 Uiso 1 1 calc R . . . .
O11 O -0.1289(7) -0.652(2) -0.3063(8) 0.082(5) Uani 1 1 d . . . . .
C4 C -0.3916(6) -0.978(3) -0.1778(8) 0.022(3) Uani 1 1 d . . . . .
C22 C -0.0835(5) -0.276(2) -0.5554(8) 0.020(2) Uani 1 1 d . U . . .
C11 C -0.4402(5) -1.033(3) -0.4906(8) 0.025(3) Uani 1 1 d . . . . .
H11 H -0.4632 -1.1514 -0.4700 0.030 Uiso 1 1 calc R . . . .
C30 C -0.1467(6) -0.022(3) -0.1660(8) 0.024(4) Uani 1 1 d . . . . .
H30A H -0.1161 0.0678 -0.1850 0.029 Uiso 1 1 calc R . . . .
H30B H -0.1812 0.0877 -0.1799 0.029 Uiso 1 1 calc R . . . .
C12 C -0.3850(6) -0.967(3) -0.6781(9) 0.023(3) Uani 1 1 d . . . . .
C29 C -0.1599(6) -0.267(3) -0.2139(8) 0.030(4) Uani 1 1 d . . . . .
H29 H -0.1349 -0.4048 -0.1842 0.036 Uiso 1 1 calc R . . . .
C16 C -0.2777(6) -0.926(3) -0.7859(10) 0.028(4) Uani 1 1 d . . . . .
C9 C -0.3945(6) -0.913(3) -0.5953(8) 0.023(4) Uani 1 1 d . . . . .
C27 C -0.1210(6) -0.108(3) -0.5285(8) 0.0287(19) Uani 1 1 d . . . . .
H27 H -0.1361 0.0356 -0.5606 0.034 Uiso 1 1 calc R . . . .
C25 C -0.1140(7) -0.362(3) -0.4105(8) 0.032(4) Uani 1 1 d . . . . .
O6A O -0.2588(6) -0.307(3) -0.2908(9) 0.042(4) Uani 0.732(13) 1 d . . P B 1
C17 C -0.1045(6) -0.422(3) -0.8160(8) 0.024(4) Uani 1 1 d . . . . .
C23 C -0.0619(6) -0.481(3) -0.5088(8) 0.0287(19) Uani 1 1 d . . . . .
H23 H -0.0362 -0.5934 -0.5265 0.034 Uiso 1 1 calc R . . . .
C10 C -0.4301(6) -1.073(3) -0.5666(8) 0.029(4) Uani 1 1 d . . . . .
H10 H -0.4480 -1.2121 -0.5988 0.035 Uiso 1 1 calc R . . . .
C8 C -0.3746(7) -0.699(3) -0.5505(9) 0.039(4) Uani 1 1 d . . . . .
H8 H -0.3532 -0.5772 -0.5727 0.047 Uiso 1 1 calc R . . . .
C7 C -0.3843(6) -0.654(3) -0.4764(8) 0.034(4) Uani 1 1 d . . . . .
H7 H -0.3686 -0.5074 -0.4465 0.040 Uiso 1 1 calc R . . . .
C24 C -0.0768(6) -0.529(3) -0.4372(8) 0.0287(19) Uani 1 1 d . . . . .
H24 H -0.0618 -0.6735 -0.4058 0.034 Uiso 1 1 calc R . . . .
C26 C -0.1363(6) -0.151(3) -0.4555(8) 0.0287(19) Uani 1 1 d . . . . .
H26 H -0.1614 -0.0380 -0.4370 0.034 Uiso 1 1 calc R . . . .
O25 O -0.2787(6) -0.170(4) -0.4488(9) 0.056(5) Uani 0.732(13) 1 d . . P B 1
H25A H -0.2670 -0.2650 -0.4063 0.084 Uiso 0.732(13) 1 d G . P B 1
H25B H -0.2693 -0.0118 -0.4366 0.084 Uiso 0.732(13) 1 d G . P B 1
C28 C -0.1304(7) -0.428(4) -0.3312(10) 0.044(5) Uani 1 1 d . . . . .
C32 C -0.2241(7) -0.340(4) -0.2185(11) 0.053(5) Uani 1 1 d . . . . .
O24 O -0.2955(11) -0.811(5) -0.3013(14) 0.097(8) Uani 0.732(13) 1 d . . P B .
H24A H -0.2829 -0.7881 -0.3429 0.116 Uiso 0.732(13) 1 calc GR . P . .
O27 O -0.2224(18) -1.696(9) -0.561(2) 0.049(12) Uiso 0.25 1 d . . P C -2
O6B O -0.2409(16) -0.555(9) -0.266(2) 0.042(4) Uani 0.268(13) 1 d . . P B -1
C34 C -0.268(2) -1.213(14) -0.583(3) 0.055(16) Uiso 0.3333 1 d . . P . .
C33 C -0.3089(17) -1.032(10) -0.298(3) 0.079(13) Uani 0.5 1 d . . P . .
H33A H -0.2885 -1.1365 -0.3296 0.095 Uiso 0.5 1 calc R . P B .
H33B H -0.2989 -1.0884 -0.2410 0.095 Uiso 0.5 1 calc R . P . .
H33C H -0.3502 -1.0502 -0.3189 0.095 Uiso 0.5 1 calc R . P . .
O28 O -0.227(2) -1.736(12) -0.407(3) 0.073(16) Uiso 0.25 1 d . . P . .
C35 C -0.248(2) -1.542(13) -0.443(3) 0.035(15) Uiso 0.25 1 d . . P . .


_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
Na8 Na8 3.470(6) 2_553 ?
Na8 Na8 3.470(6) 2_543 ?
Na8 Na5 3.470(7) 2_534 ?
Na8 Na5 3.415(6) 1_544 ?
Na8 Na4 3.563(6) 2_534 ?
Na8 O8 2.331(10) 2_534 ?
Na8 O7 2.380(10) 2_544 ?
Na8 O12 2.403(10) 1_545 ?
Na8 O12 2.568(10) 2_543 ?
Na8 O13 2.273(10) . ?
Na8 O13 2.498(10) 2_543 ?
Na8 C20 2.824(14) 2_543 ?
Na5 Na8 3.415(6) 1_566 ?
Na5 Na8 3.470(7) 2_564 ?
Na5 Na7 3.487(7) 1_566 ?
Na5 O8 2.325(10) . ?
Na5 O7 2.620(10) . ?
Na5 O14 2.409(10) 1_556 ?
Na5 O12 2.384(10) 1_556 ?
Na5 O13 2.447(10) 1_566 ?
Na5 O15 2.353(10) 1_566 ?
Na5 C31 2.805(14) . ?
Na5 C20 3.086(14) 1_566 ?
Na5 C17 2.881(15) 1_556 ?
Na1 Na1 3.528(6) 2_455 ?
Na1 Na1 3.528(6) 2_445 ?
Na1 Na2 3.384(6) 1_545 ?
Na1 Na2 3.450(7) 2_435 ?
Na1 Na6 3.569(6) 2_434 ?
Na1 O1 2.245(10) . ?
Na1 O1 2.464(10) 2_445 ?
Na1 O20 2.336(10) 2_434 ?
Na1 O21 2.385(10) 2_444 ?
Na1 O2 2.602(10) 2_445 ?
Na1 O2 2.390(10) 1_545 ?
Na1 C1 2.817(14) 2_445 ?
Na4 Na8 3.563(6) 2_564 ?
Na4 Na6 4.051(6) 1_566 ?
Na4 Na6 4.173(6) 1_556 ?
Na4 Na3 4.211(7) 1_565 ?
Na4 O8 2.292(9) . ?
Na4 O7 2.371(10) 1_565 ?
Na4 O9 2.355(9) . ?
Na4 O17 2.426(10) 1_556 ?
Na4 O5 2.333(11) 1_565 ?
Na4 C31 3.092(14) . ?
Na2 Na1 3.383(6) 1_565 ?
Na2 Na1 3.450(7) 2_465 ?
Na2 Na3 3.525(7) . ?
Na2 O1 2.399(9) 1_565 ?
Na2 O20 2.384(10) 1_556 ?
Na2 O4 2.381(10) . ?
Na2 O21 2.516(10) 1_556 ?
Na2 O2 2.366(10) . ?
Na2 O3 2.408(11) 1_565 ?
Na2 C15 2.772(14) 1_556 ?
Na2 C1 3.038(14) 1_565 ?
Na2 C4 2.964(15) . ?
Na6 Na1 3.569(6) 2_464 ?
Na6 Na4 4.173(7) 1_554 ?
Na6 Na4 4.051(6) 1_544 ?
Na6 Na2 3.770(7) 1_554 ?
Na6 Na2 4.128(7) 1_564 ?
Na6 O20 2.308(10) . ?
Na6 O9 2.389(10) 1_544 ?
Na6 O21 2.360(10) 1_565 ?
Na6 O17 2.375(9) . ?
Na6 O19 2.355(10) 1_565 ?
Na6 C16 3.084(16) 1_565 ?
Na7 Na5 3.487(7) 1_544 ?
Na7 O14 2.334(10) 1_545 ?
Na7 O15 2.310(10) . ?
Na7 O19 2.386(10) . ?
Na7 O10 2.430(10) 1_545 ?
Na7 O16 2.381(10) . ?
Na7 O18 2.505(10) . ?
Na7 C16 2.705(15) . ?
Na7 C17 3.067(16) . ?
Na3 Na4 4.211(7) 1_545 ?
Na3 O4 2.271(11) . ?
Na3 O23 2.400(10) . ?
Na3 O5 2.413(10) . ?
Na3 O3 2.326(11) 1_565 ?
Na3 C4 3.123(16) 1_565 ?
Na3 O6A 2.446(15) . ?
Na3 C32 2.713(17) . ?
Na3 O24 2.48(2) . ?
Na3 O6B 2.52(4) . ?
O8 Na8 2.331(10) 2_564 ?
O8 C31 1.262(15) . ?
O1 Na1 2.464(10) 2_455 ?
O1 Na2 2.399(9) 1_545 ?
O1 C1 1.228(15) . ?
O7 Na8 2.380(9) 2_554 ?
O7 Na4 2.371(10) 1_545 ?
O7 C31 1.249(15) . ?
O20 Na1 2.336(10) 2_464 ?
O20 Na2 2.384(10) 1_554 ?
O20 C15 1.263(15) . ?
O14 Na5 2.409(10) 1_554 ?
O14 Na7 2.334(10) 1_565 ?
O14 C17 1.245(16) . ?
O12 Na8 2.403(10) 1_565 ?
O12 Na8 2.568(10) 2_553 ?
O12 Na5 2.384(10) 1_554 ?
O12 C20 1.254(15) . ?
O9 Na6 2.389(10) 1_566 ?
O9 H9A 0.9900 . ?
O9 H9B 0.9900 . ?
O4 C4 1.278(17) . ?
O21 Na1 2.385(10) 2_454 ?
O21 Na2 2.516(10) 1_554 ?
O21 Na6 2.360(10) 1_545 ?
O21 C15 1.236(16) . ?
O13 Na8 2.499(10) 2_553 ?
O13 Na5 2.447(10) 1_544 ?
O13 C20 1.248(16) . ?
O15 Na5 2.353(10) 1_544 ?
O15 C17 1.277(17) . ?
O17 Na4 2.426(10) 1_554 ?
O17 H17A 0.9900 . ?
O17 H17B 0.9900 . ?
O2 Na1 2.602(10) 2_455 ?
O2 Na1 2.390(9) 1_565 ?
O2 C1 1.270(15) . ?
O19 Na6 2.355(10) 1_545 ?
O19 C16 1.262(16) . ?
O23 C5 1.235(16) . ?
O5 Na4 2.333(11) 1_545 ?
O5 C32 1.210(19) . ?
O10 Na7 2.430(10) 1_565 ?
O10 C21 1.236(16) . ?
O3 Na2 2.408(11) 1_545 ?
O3 Na3 2.326(11) 1_545 ?
O3 C4 1.233(17) . ?
O16 H16A 0.8832 . ?
O16 H16B 0.8836 . ?
O18 C16 1.268(17) . ?
N3 H3 0.8800 . ?
N3 C18 1.446(16) . ?
N3 C21 1.355(16) . ?
N1 H1 0.8800 . ?
N1 C5 1.337(16) . ?
N1 C3 1.464(16) . ?
N2 H2 0.8800 . ?
N2 C13 1.430(16) . ?
N2 C12 1.348(17) . ?
C31 C30 1.509(17) . ?
N4 H4 0.8800 . ?
N4 C29 1.444(17) . ?
N4 C28 1.31(2) . ?
C20 Na8 2.824(14) 2_553 ?
C20 Na5 3.086(14) 1_544 ?
C20 C19 1.528(17) . ?
O22 C12 1.218(16) . ?
C15 Na2 2.772(14) 1_554 ?
C15 C14 1.525(17) . ?
C1 Na1 2.817(14) 2_455 ?
C1 Na2 3.038(14) 1_545 ?
C1 C2 1.538(17) . ?
C5 C6 1.495(18) . ?
C18 H18 1.0000 . ?
C18 C19 1.545(17) . ?
C18 C17 1.527(19) . ?
C21 C22 1.472(18) . ?
C6 C11 1.372(19) . ?
C6 C7 1.409(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.548(18) . ?
C3 H3A 1.0000 . ?
C3 C2 1.529(17) . ?
C3 C4 1.531(19) . ?
O26 C34 1.04(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C13 H13 1.0000 . ?
C13 C16 1.549(19) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O11 C28 1.25(2) . ?
C4 Na3 3.123(16) 1_545 ?
C22 C27 1.411(18) . ?
C22 C23 1.365(19) . ?
C11 H11 0.9500 . ?
C11 C10 1.384(17) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.515(19) . ?
C12 C9 1.504(19) . ?
C29 H29 1.0000 . ?
C29 C32 1.58(2) . ?
C16 Na6 3.084(16) 1_545 ?
C9 C10 1.368(18) . ?
C9 C8 1.38(2) . ?
C27 H27 0.9500 . ?
C27 C26 1.391(18) . ?
C25 C24 1.40(2) . ?
C25 C26 1.38(2) . ?
C25 C28 1.53(2) . ?
O6A C32 1.33(2) . ?
O6A O6B 1.40(5) . ?
C17 Na5 2.881(15) 1_554 ?
C23 H23 0.9500 . ?
C23 C24 1.367(18) . ?
C10 H10 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.352(19) . ?
C7 H7 0.9500 . ?
C24 H24 0.9500 . ?
C26 H26 0.9500 . ?
O25 H25A 0.8699 . ?
O25 H25B 0.8699 . ?
C32 O6B 1.39(5) . ?
O24 H24A 0.8400 . ?
O24 C33 1.21(5) . ?
C33 Na3 2.68(5) 1_545 ?
C33 O6A 1.87(5) 1_545 ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O28 C35 1.23(8) . ?

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
Na8 Na8 Na8 98.1(2) 2_553 2_543 ?
Na8 Na8 Na5 58.95(12) 2_543 2_534 ?
Na8 Na8 Na5 122.2(2) 2_553 2_534 ?
Na8 Na8 Na4 126.45(18) 2_553 2_534 ?
Na8 Na8 Na4 121.05(17) 2_543 2_534 ?
Na5 Na8 Na8 66.54(17) 1_544 2_543 ?
Na5 Na8 Na8 60.53(16) 1_544 2_553 ?
Na5 Na8 Na5 125.33(18) 1_544 2_534 ?
Na5 Na8 Na4 164.88(19) 1_544 2_534 ?
Na5 Na8 Na4 64.67(14) 2_534 2_534 ?
O8 Na8 Na8 157.7(3) 2_534 2_553 ?
O8 Na8 Na8 84.9(2) 2_534 2_543 ?
O8 Na8 Na5 138.7(3) 2_534 1_544 ?
O8 Na8 Na5 41.8(2) 2_534 2_534 ?
O8 Na8 Na4 39.2(2) 2_534 2_534 ?
O8 Na8 O7 80.4(3) 2_534 2_544 ?
O8 Na8 O12 94.5(3) 2_534 1_545 ?
O8 Na8 O12 114.7(3) 2_534 2_543 ?
O8 Na8 O13 86.2(3) 2_534 2_543 ?
O8 Na8 C20 97.3(4) 2_534 2_543 ?
O7 Na8 Na8 88.9(2) 2_544 2_553 ?
O7 Na8 Na8 156.4(3) 2_544 2_543 ?
O7 Na8 Na5 98.3(3) 2_544 2_534 ?
O7 Na8 Na5 135.0(3) 2_544 1_544 ?
O7 Na8 Na4 41.3(2) 2_544 2_534 ?
O7 Na8 O12 81.6(3) 2_544 2_543 ?
O7 Na8 O12 151.5(4) 2_544 1_545 ?
O7 Na8 O13 119.3(3) 2_544 2_543 ?
O7 Na8 C20 97.8(4) 2_544 2_543 ?
O12 Na8 Na8 104.0(3) 1_545 2_553 ?
O12 Na8 Na8 88.0(3) 2_543 2_543 ?
O12 Na8 Na8 47.7(2) 1_545 2_543 ?
O12 Na8 Na8 43.8(2) 2_543 2_553 ?
O12 Na8 Na5 96.1(3) 1_545 2_534 ?
O12 Na8 Na5 94.3(2) 2_543 1_544 ?
O12 Na8 Na5 80.5(2) 2_543 2_534 ?
O12 Na8 Na5 44.3(2) 1_545 1_544 ?
O12 Na8 Na4 98.8(2) 2_543 2_534 ?
O12 Na8 Na4 129.1(3) 1_545 2_534 ?
O12 Na8 O12 125.2(2) 1_545 2_543 ?
O12 Na8 O13 88.1(3) 1_545 2_543 ?
O12 Na8 C20 26.3(3) 2_543 2_543 ?
O12 Na8 C20 110.7(4) 1_545 2_543 ?
O13 Na8 Na8 82.0(3) 2_543 2_553 ?
O13 Na8 Na8 46.0(2) . 2_553 ?
O13 Na8 Na8 40.9(2) 2_543 2_543 ?
O13 Na8 Na8 111.7(3) . 2_543 ?
O13 Na8 Na5 44.8(2) 2_543 2_534 ?
O13 Na8 Na5 45.7(3) . 1_544 ?
O13 Na8 Na5 90.2(2) 2_543 1_544 ?
O13 Na8 Na5 166.1(3) . 2_534 ?
O13 Na8 Na4 103.8(3) 2_543 2_534 ?
O13 Na8 Na4 126.7(3) . 2_534 ?
O13 Na8 O8 151.9(4) . 2_534 ?
O13 Na8 O7 89.3(4) . 2_544 ?
O13 Na8 O12 89.3(3) . 2_543 ?
O13 Na8 O12 51.7(3) 2_543 2_543 ?
O13 Na8 O12 82.1(3) . 1_545 ?
O13 Na8 O13 121.3(3) . 2_543 ?
O13 Na8 C20 110.1(4) . 2_543 ?
O13 Na8 C20 26.2(3) 2_543 2_543 ?
C20 Na8 Na8 65.8(3) 2_543 2_543 ?
C20 Na8 Na8 64.6(3) 2_543 2_553 ?
C20 Na8 Na5 57.6(3) 2_543 2_534 ?
C20 Na8 Na5 97.2(3) 2_543 1_544 ?
C20 Na8 Na4 97.9(3) 2_543 2_534 ?
Na8 Na5 Na8 60.52(12) 1_566 2_564 ?
Na8 Na5 Na7 152.43(19) 1_566 1_566 ?
Na8 Na5 Na7 126.15(18) 2_564 1_566 ?
O8 Na5 Na8 86.3(2) . 1_566 ?
O8 Na5 Na8 41.9(2) . 2_564 ?
O8 Na5 Na7 116.5(3) . 1_566 ?
O8 Na5 O7 52.7(3) . . ?
O8 Na5 O14 122.1(4) . 1_556 ?
O8 Na5 O12 115.6(3) . 1_556 ?
O8 Na5 O13 87.6(3) . 1_566 ?
O8 Na5 O15 94.7(3) . 1_566 ?
O8 Na5 C31 26.4(3) . . ?
O8 Na5 C20 90.6(4) . 1_566 ?
O8 Na5 C17 135.9(4) . 1_556 ?
O7 Na5 Na8 86.2(2) . 2_564 ?
O7 Na5 Na8 86.4(2) . 1_566 ?
O7 Na5 Na7 119.3(2) . 1_566 ?
O7 Na5 C31 26.3(3) . . ?
O7 Na5 C20 135.3(3) . 1_566 ?
O7 Na5 C17 88.2(4) . 1_556 ?
O14 Na5 Na8 138.9(3) 1_556 1_566 ?
O14 Na5 Na8 159.7(3) 1_556 2_564 ?
O14 Na5 Na7 41.8(2) 1_556 1_566 ?
O14 Na5 O7 89.2(3) 1_556 . ?
O14 Na5 O13 148.9(4) 1_556 1_566 ?
O14 Na5 C31 108.1(4) 1_556 . ?
O14 Na5 C20 135.3(4) 1_556 1_566 ?
O14 Na5 C17 25.3(3) 1_556 1_556 ?
O12 Na5 Na8 44.7(2) 1_556 1_566 ?
O12 Na5 Na8 104.4(3) 1_556 2_564 ?
O12 Na5 Na7 124.9(3) 1_556 1_566 ?
O12 Na5 O7 80.4(3) 1_556 . ?
O12 Na5 O14 94.3(3) 1_556 1_556 ?
O12 Na5 O13 79.0(3) 1_556 1_566 ?
O12 Na5 C31 97.2(4) 1_556 . ?
O12 Na5 C20 97.8(3) 1_556 1_566 ?
O12 Na5 C17 69.2(4) 1_556 1_556 ?
O13 Na5 Na8 41.7(2) 1_566 1_566 ?
O13 Na5 Na8 46.0(2) 1_566 2_564 ?
O13 Na5 Na7 119.6(3) 1_566 1_566 ?
O13 Na5 O7 119.0(3) 1_566 . ?
O13 Na5 C31 102.9(4) 1_566 . ?
O13 Na5 C20 22.5(3) 1_566 1_566 ?
O13 Na5 C17 133.9(4) 1_566 1_556 ?
O15 Na5 Na8 86.2(3) 1_566 2_564 ?
O15 Na5 Na8 127.4(3) 1_566 1_566 ?
O15 Na5 Na7 41.1(2) 1_566 1_566 ?
O15 Na5 O7 134.0(3) 1_566 . ?
O15 Na5 O14 82.8(3) 1_566 1_556 ?
O15 Na5 O12 145.1(4) 1_566 1_556 ?
O15 Na5 O13 85.8(3) 1_566 1_566 ?
O15 Na5 C31 116.8(4) 1_566 . ?
O15 Na5 C20 63.3(3) 1_566 1_566 ?
O15 Na5 C17 101.6(4) 1_566 1_556 ?
C31 Na5 Na8 84.1(3) . 1_566 ?
C31 Na5 Na8 62.2(3) . 2_564 ?
C31 Na5 Na7 123.2(3) . 1_566 ?
C31 Na5 C20 112.9(4) . 1_566 ?
C31 Na5 C17 113.2(4) . 1_556 ?
C20 Na5 Na8 50.6(3) 1_566 2_564 ?
C20 Na5 Na8 64.1(3) 1_566 1_566 ?
C20 Na5 Na7 98.5(3) 1_566 1_566 ?
C17 Na5 Na8 172.2(3) 1_556 2_564 ?
C17 Na5 Na8 113.7(3) 1_556 1_566 ?
C17 Na5 Na7 61.5(3) 1_556 1_566 ?
C17 Na5 C20 133.3(4) 1_556 1_566 ?
Na1 Na1 Na1 96.0(2) 2_455 2_445 ?
Na1 Na1 Na6 121.75(18) 2_445 2_434 ?
Na1 Na1 Na6 123.36(18) 2_455 2_434 ?
Na2 Na1 Na1 58.00(13) 2_435 2_445 ?
Na2 Na1 Na1 65.85(17) 1_545 2_445 ?
Na2 Na1 Na1 120.5(2) 2_435 2_455 ?
Na2 Na1 Na1 59.84(17) 1_545 2_455 ?
Na2 Na1 Na2 123.69(19) 1_545 2_435 ?
Na2 Na1 Na6 169.2(2) 1_545 2_434 ?
Na2 Na1 Na6 64.96(14) 2_435 2_434 ?
O1 Na1 Na1 80.8(3) 2_445 2_455 ?
O1 Na1 Na1 109.8(3) . 2_445 ?
O1 Na1 Na1 39.2(2) 2_445 2_445 ?
O1 Na1 Na1 43.9(2) . 2_455 ?
O1 Na1 Na2 88.6(2) 2_445 1_545 ?
O1 Na1 Na2 45.0(2) . 1_545 ?
O1 Na1 Na2 162.1(3) . 2_435 ?
O1 Na1 Na2 44.1(2) 2_445 2_435 ?
O1 Na1 Na6 102.0(2) 2_445 2_434 ?
O1 Na1 Na6 128.4(3) . 2_434 ?
O1 Na1 O1 118.0(3) . 2_445 ?
O1 Na1 O20 154.3(4) . 2_434 ?
O1 Na1 O21 89.8(3) . 2_444 ?
O1 Na1 O2 51.8(3) 2_445 2_445 ?
O1 Na1 O2 82.9(3) . 1_545 ?
O1 Na1 O2 86.1(3) . 2_445 ?
O1 Na1 C1 25.8(3) 2_445 2_445 ?
O1 Na1 C1 106.8(4) . 2_445 ?
O20 Na1 Na1 156.3(3) 2_434 2_455 ?
O20 Na1 Na1 87.6(2) 2_434 2_445 ?
O20 Na1 Na2 43.6(3) 2_434 2_435 ?
O20 Na1 Na2 140.8(3) 2_434 1_545 ?
O20 Na1 Na6 39.5(2) 2_434 2_434 ?
O20 Na1 O1 87.5(3) 2_434 2_445 ?
O20 Na1 O21 80.1(3) 2_434 2_444 ?
O20 Na1 O2 114.7(3) 2_434 2_445 ?
O20 Na1 O2 96.5(3) 2_434 1_545 ?
O20 Na1 C1 97.8(4) 2_434 2_445 ?
O21 Na1 Na1 87.2(2) 2_444 2_455 ?
O21 Na1 Na1 154.8(3) 2_444 2_445 ?
O21 Na1 Na2 99.0(3) 2_444 2_435 ?
O21 Na1 Na2 134.7(3) 2_444 1_545 ?
O21 Na1 Na6 41.0(2) 2_444 2_434 ?
O21 Na1 O1 117.8(3) 2_444 2_445 ?
O21 Na1 O2 155.3(4) 2_444 1_545 ?
O21 Na1 O2 79.4(3) 2_444 2_445 ?
O21 Na1 C1 96.3(4) 2_444 2_445 ?
O2 Na1 Na1 47.5(2) 1_545 2_445 ?
O2 Na1 Na1 103.2(3) 1_545 2_455 ?
O2 Na1 Na1 42.6(2) 2_445 2_455 ?
O2 Na1 Na1 86.1(3) 2_445 2_445 ?
O2 Na1 Na2 44.4(2) 1_545 1_545 ?
O2 Na1 Na2 80.2(2) 2_445 2_435 ?
O2 Na1 Na2 94.9(3) 1_545 2_435 ?
O2 Na1 Na2 92.6(2) 2_445 1_545 ?
O2 Na1 Na6 95.5(2) 2_445 2_434 ?
O2 Na1 Na6 133.4(3) 1_545 2_434 ?
O2 Na1 O1 86.3(3) 1_545 2_445 ?
O2 Na1 O2 123.3(3) 1_545 2_445 ?
O2 Na1 C1 108.4(4) 1_545 2_445 ?
O2 Na1 C1 26.7(3) 2_445 2_445 ?
C1 Na1 Na1 63.6(3) 2_445 2_445 ?
C1 Na1 Na1 63.6(3) 2_445 2_455 ?
C1 Na1 Na2 56.9(3) 2_445 2_435 ?
C1 Na1 Na2 95.3(3) 2_445 1_545 ?
C1 Na1 Na6 95.2(3) 2_445 2_434 ?
Na8 Na4 Na5 56.48(13) 2_564 . ?
Na8 Na4 Na6 138.10(17) 2_564 1_556 ?
Na8 Na4 Na6 134.39(17) 2_564 1_566 ?
Na8 Na4 Na3 127.57(16) 2_564 1_565 ?
Na5 Na4 Na6 130.17(16) . 1_566 ?
Na5 Na4 Na6 83.29(14) . 1_556 ?
Na5 Na4 Na3 150.05(18) . 1_565 ?
Na6 Na4 Na6 79.20(11) 1_566 1_556 ?
Na6 Na4 Na3 71.42(13) 1_566 1_565 ?
Na6 Na4 Na3 81.25(13) 1_556 1_565 ?
O8 Na4 Na8 40.0(2) . 2_564 ?
O8 Na4 Na5 35.7(2) . . ?
O8 Na4 Na6 164.9(3) . 1_566 ?
O8 Na4 Na6 100.4(3) . 1_556 ?
O8 Na4 Na3 123.6(3) . 1_565 ?
O8 Na4 O7 81.4(3) . 1_565 ?
O8 Na4 O9 134.9(4) . . ?
O8 Na4 O17 89.8(3) . 1_556 ?
O8 Na4 O5 116.4(4) . 1_565 ?
O8 Na4 C31 21.1(3) . . ?
O7 Na4 Na8 41.5(2) 1_565 2_564 ?
O7 Na4 Na5 91.0(3) 1_565 . ?
O7 Na4 Na6 95.5(3) 1_565 1_566 ?
O7 Na4 Na6 166.7(3) 1_565 1_556 ?
O7 Na4 Na3 108.9(3) 1_565 1_565 ?
O7 Na4 O17 163.5(4) 1_565 1_556 ?
O7 Na4 C31 98.8(3) 1_565 . ?
O9 Na4 Na8 127.8(3) . 2_564 ?
O9 Na4 Na5 99.2(3) . . ?
O9 Na4 Na6 31.6(2) . 1_566 ?
O9 Na4 Na6 64.5(2) . 1_556 ?
O9 Na4 Na3 97.0(3) . 1_565 ?
O9 Na4 O7 104.8(3) . 1_565 ?
O9 Na4 O17 91.3(3) . 1_556 ?
O9 Na4 C31 139.2(4) . . ?
O17 Na4 Na8 129.0(3) 1_556 2_564 ?
O17 Na4 Na5 89.9(3) 1_556 . ?
O17 Na4 Na6 96.4(2) 1_556 1_566 ?
O17 Na4 Na6 29.3(2) 1_556 1_556 ?
O17 Na4 Na3 64.6(2) 1_556 1_565 ?
O17 Na4 C31 70.2(3) 1_556 . ?
O5 Na4 Na8 103.3(3) 1_565 2_564 ?
O5 Na4 Na5 152.1(3) 1_565 . ?
O5 Na4 Na6 77.5(3) 1_565 1_566 ?
O5 Na4 Na6 109.2(3) 1_565 1_556 ?
O5 Na4 Na3 28.0(2) 1_565 1_565 ?
O5 Na4 O7 81.2(3) 1_565 1_565 ?
O5 Na4 O9 108.7(4) 1_565 . ?
O5 Na4 O17 90.3(3) 1_565 1_556 ?
O5 Na4 C31 107.4(4) 1_565 . ?
C31 Na4 Na8 58.8(2) . 2_564 ?
C31 Na4 Na5 47.1(3) . . ?
C31 Na4 Na6 165.4(3) . 1_566 ?
C31 Na4 Na6 86.2(3) . 1_556 ?
C31 Na4 Na3 106.2(3) . 1_565 ?
Na1 Na2 Na1 62.16(13) 1_565 2_465 ?
Na1 Na2 Na3 148.51(19) 1_565 . ?
Na1 Na2 Na3 128.6(2) 2_465 . ?
O1 Na2 Na1 45.6(2) 1_565 2_465 ?
O1 Na2 Na1 41.5(2) 1_565 1_565 ?
O1 Na2 Na3 119.9(3) 1_565 . ?
O1 Na2 O21 119.1(3) 1_565 1_556 ?
O1 Na2 O3 87.2(3) 1_565 1_565 ?
O1 Na2 C15 103.7(4) 1_565 1_556 ?
O1 Na2 C1 22.4(3) 1_565 1_565 ?
O1 Na2 C4 134.4(4) 1_565 . ?
O20 Na2 Na1 42.5(2) 1_556 2_465 ?
O20 Na2 Na1 90.3(2) 1_556 1_565 ?
O20 Na2 Na3 117.4(3) 1_556 . ?
O20 Na2 O1 87.9(3) 1_556 1_565 ?
O20 Na2 O21 53.5(3) 1_556 1_556 ?
O20 Na2 O3 94.8(3) 1_556 1_565 ?
O20 Na2 C15 27.0(3) 1_556 1_556 ?
O20 Na2 C1 91.1(4) 1_556 1_565 ?
O20 Na2 C4 135.7(4) 1_556 . ?
O4 Na2 Na1 160.3(3) . 2_465 ?
O4 Na2 Na1 137.1(3) . 1_565 ?
O4 Na2 Na3 39.6(3) . . ?
O4 Na2 O1 148.1(4) . 1_565 ?
O4 Na2 O20 122.0(4) . 1_556 ?
O4 Na2 O21 90.0(3) . 1_556 ?
O4 Na2 O3 80.3(3) . 1_565 ?
O4 Na2 C15 108.1(4) . 1_556 ?
O4 Na2 C1 134.0(4) . 1_565 ?
O4 Na2 C4 24.7(3) . . ?
O21 Na2 Na1 86.3(3) 1_556 2_465 ?
O21 Na2 Na1 88.4(2) 1_556 1_565 ?
O21 Na2 Na3 119.5(3) 1_556 . ?
O21 Na2 C15 26.5(3) 1_556 1_556 ?
O21 Na2 C1 135.8(4) 1_556 1_565 ?
O21 Na2 C4 88.2(4) 1_556 . ?
O2 Na2 Na1 106.0(3) . 2_465 ?
O2 Na2 Na1 44.9(2) . 1_565 ?
O2 Na2 Na3 120.3(3) . . ?
O2 Na2 O1 80.2(3) . 1_565 ?
O2 Na2 O20 119.0(3) . 1_556 ?
O2 Na2 O4 92.5(4) . . ?
O2 Na2 O21 81.5(3) . 1_556 ?
O2 Na2 O3 143.1(4) . 1_565 ?
O2 Na2 C15 99.8(4) . 1_556 ?
O2 Na2 C1 98.0(3) . 1_565 ?
O2 Na2 C4 67.8(4) . . ?
O3 Na2 Na1 128.2(3) 1_565 1_565 ?
O3 Na2 Na1 88.5(3) 1_565 2_465 ?
O3 Na2 Na3 41.0(3) 1_565 . ?
O3 Na2 O21 134.1(4) 1_565 1_556 ?
O3 Na2 C15 116.9(4) 1_565 1_556 ?
O3 Na2 C1 64.8(3) 1_565 1_565 ?
O3 Na2 C4 99.1(4) 1_565 . ?
C15 Na2 Na1 62.9(3) 1_556 2_465 ?
C15 Na2 Na1 88.0(3) 1_556 1_565 ?
C15 Na2 Na3 123.5(3) 1_556 . ?
C15 Na2 C1 113.9(4) 1_556 1_565 ?
C15 Na2 C4 112.9(4) 1_556 . ?
C1 Na2 Na1 51.0(3) 1_565 2_465 ?
C1 Na2 Na1 63.6(3) 1_565 1_565 ?
C1 Na2 Na3 99.0(3) 1_565 . ?
C4 Na2 Na1 172.4(3) . 2_465 ?
C4 Na2 Na1 112.4(3) . 1_565 ?
C4 Na2 Na3 58.9(3) . . ?
C4 Na2 C1 132.8(4) . 1_565 ?
Na1 Na6 Na4 134.93(17) 2_464 1_554 ?
Na1 Na6 Na4 138.42(17) 2_464 1_544 ?
Na1 Na6 Na2 57.93(13) 2_464 1_564 ?
Na1 Na6 Na2 55.99(13) 2_464 1_554 ?
Na4 Na6 Na4 79.20(11) 1_544 1_554 ?
Na4 Na6 Na2 134.01(15) 1_544 1_564 ?
Na2 Na6 Na4 78.14(13) 1_564 1_554 ?
Na2 Na6 Na4 132.88(16) 1_554 1_554 ?
Na2 Na6 Na4 83.88(14) 1_554 1_544 ?
Na2 Na6 Na2 83.06(13) 1_554 1_564 ?
O20 Na6 Na1 40.1(2) . 2_464 ?
O20 Na6 Na4 169.0(3) . 1_554 ?
O20 Na6 Na4 101.4(3) . 1_544 ?
O20 Na6 Na2 37.2(2) . 1_554 ?
O20 Na6 Na2 94.0(3) . 1_564 ?
O20 Na6 O9 89.5(3) . 1_544 ?
O20 Na6 O21 81.2(3) . 1_565 ?
O20 Na6 O17 140.9(4) . . ?
O20 Na6 O19 116.2(4) . 1_565 ?
O20 Na6 C16 94.2(4) . 1_565 ?
O9 Na6 Na1 128.9(3) 1_544 2_464 ?
O9 Na6 Na4 31.1(2) 1_544 1_544 ?
O9 Na6 Na4 96.1(2) 1_544 1_554 ?
O9 Na6 Na2 164.9(3) 1_544 1_564 ?
O9 Na6 Na2 91.1(3) 1_544 1_554 ?
O9 Na6 C16 89.1(4) 1_544 1_565 ?
O21 Na6 Na1 41.5(2) 1_565 2_464 ?
O21 Na6 Na4 95.8(3) 1_565 1_554 ?
O21 Na6 Na4 167.2(3) 1_565 1_544 ?
O21 Na6 Na2 33.3(2) 1_565 1_564 ?
O21 Na6 Na2 91.2(3) 1_565 1_554 ?
O21 Na6 O9 161.4(4) 1_565 1_544 ?
O21 Na6 O17 106.4(3) 1_565 . ?
O21 Na6 C16 75.6(4) 1_565 1_565 ?
O17 Na6 Na1 131.0(3) . 2_464 ?
O17 Na6 Na4 63.7(2) . 1_544 ?
O17 Na6 Na4 30.0(2) . 1_554 ?
O17 Na6 Na2 103.7(3) . 1_554 ?
O17 Na6 Na2 77.1(3) . 1_564 ?
O17 Na6 O9 91.0(3) . 1_544 ?
O17 Na6 C16 124.9(4) . 1_565 ?
O19 Na6 Na1 104.7(3) 1_565 2_464 ?
O19 Na6 Na4 108.6(3) 1_565 1_544 ?
O19 Na6 Na4 73.4(3) 1_565 1_554 ?
O19 Na6 Na2 153.5(3) 1_565 1_554 ?
O19 Na6 Na2 102.5(3) 1_565 1_564 ?
O19 Na6 O9 89.0(3) 1_565 1_544 ?
O19 Na6 O21 80.8(3) 1_565 1_565 ?
O19 Na6 O17 102.8(4) 1_565 . ?
O19 Na6 C16 22.0(3) 1_565 1_565 ?
C16 Na6 Na1 87.5(3) 1_565 2_464 ?
C16 Na6 Na4 95.3(3) 1_565 1_554 ?
C16 Na6 Na4 116.4(3) 1_565 1_544 ?
C16 Na6 Na2 131.4(3) 1_565 1_554 ?
C16 Na6 Na2 105.1(3) 1_565 1_564 ?
O14 Na7 Na5 43.5(2) 1_545 1_544 ?
O14 Na7 O19 94.0(4) 1_545 . ?
O14 Na7 O10 86.2(3) 1_545 1_545 ?
O14 Na7 O16 175.7(4) 1_545 . ?
O14 Na7 O18 101.3(4) 1_545 . ?
O14 Na7 C16 105.5(4) 1_545 . ?
O14 Na7 C17 107.2(4) 1_545 . ?
O15 Na7 Na5 42.1(2) . 1_544 ?
O15 Na7 O14 85.4(3) . 1_545 ?
O15 Na7 O19 101.3(4) . . ?
O15 Na7 O10 94.1(4) . 1_545 ?
O15 Na7 O16 90.3(4) . . ?
O15 Na7 O18 154.4(4) . . ?
O15 Na7 C16 126.6(4) . . ?
O15 Na7 C17 22.3(3) . . ?
O19 Na7 Na5 103.3(3) . 1_544 ?
O19 Na7 O10 164.6(4) . 1_545 ?
O19 Na7 O18 54.0(3) . . ?
O19 Na7 C16 27.8(4) . . ?
O19 Na7 C17 103.9(4) . . ?
O10 Na7 Na5 87.4(2) 1_545 1_544 ?
O10 Na7 O18 110.8(4) 1_545 . ?
O10 Na7 C16 137.9(5) 1_545 . ?
O10 Na7 C17 90.7(4) 1_545 . ?
O16 Na7 Na5 132.3(3) . 1_544 ?
O16 Na7 O19 86.4(3) . . ?
O16 Na7 O10 94.6(4) . 1_545 ?
O16 Na7 O18 82.4(4) . . ?
O16 Na7 C16 76.8(4) . . ?
O16 Na7 C17 68.6(4) . . ?
O18 Na7 Na5 140.6(3) . 1_544 ?
O18 Na7 C16 27.8(4) . . ?
O18 Na7 C17 145.3(4) . . ?
C16 Na7 Na5 128.9(4) . 1_544 ?
C16 Na7 C17 122.2(5) . . ?
C17 Na7 Na5 63.7(3) . 1_544 ?
Na2 Na3 Na4 84.62(15) . 1_545 ?
O4 Na3 Na4 74.5(3) . 1_545 ?
O4 Na3 Na2 41.9(3) . . ?
O4 Na3 O23 89.8(4) . . ?
O4 Na3 O5 101.4(4) . . ?
O4 Na3 O3 84.4(4) . 1_565 ?
O4 Na3 C4 103.9(4) . 1_565 ?
O4 Na3 O6A 144.6(5) . . ?
O4 Na3 C32 121.8(6) . . ?
O4 Na3 O24 86.1(6) . . ?
O4 Na3 O6B 112.4(11) . . ?
O23 Na3 Na4 162.0(3) . 1_545 ?
O23 Na3 Na2 89.6(2) . . ?
O23 Na3 O5 164.7(4) . . ?
O23 Na3 C4 90.6(4) . 1_565 ?
O23 Na3 O6A 109.8(4) . . ?
O23 Na3 C32 138.3(5) . . ?
O23 Na3 O24 82.2(7) . . ?
O23 Na3 O6B 116.1(9) . . ?
O5 Na3 Na4 27.0(2) . 1_545 ?
O5 Na3 Na2 105.8(3) . . ?
O5 Na3 C4 96.6(4) . 1_565 ?
O5 Na3 O6A 55.3(4) . . ?
O5 Na3 C32 26.5(4) . . ?
O5 Na3 O24 88.2(7) . . ?
O5 Na3 O6B 50.0(9) . . ?
O3 Na3 Na4 91.8(3) 1_565 1_545 ?
O3 Na3 Na2 42.8(3) 1_565 . ?
O3 Na3 O23 95.4(3) 1_565 . ?
O3 Na3 O5 96.0(4) 1_565 . ?
O3 Na3 C4 20.1(3) 1_565 1_565 ?
O3 Na3 O6A 121.1(5) 1_565 . ?
O3 Na3 C32 112.8(5) 1_565 . ?
O3 Na3 O24 170.2(7) 1_565 . ?
O3 Na3 O6B 143.3(10) 1_565 . ?
C4 Na3 Na4 101.5(3) 1_565 1_545 ?
C4 Na3 Na2 62.0(3) 1_565 . ?
O6A Na3 Na4 80.1(4) . 1_545 ?
O6A Na3 Na2 157.5(4) . . ?
O6A Na3 C4 105.1(5) . 1_565 ?
O6A Na3 C32 29.2(5) . . ?
O6A Na3 O24 68.6(7) . . ?
O6A Na3 O6B 32.6(11) . . ?
C32 Na3 Na4 51.0(4) . 1_545 ?
C32 Na3 Na2 132.1(4) . . ?
C32 Na3 C4 105.4(5) . 1_565 ?
O24 Na3 Na4 87.9(6) . 1_545 ?
O24 Na3 Na2 127.5(6) . . ?
O24 Na3 C4 167.8(6) . 1_565 ?
O24 Na3 C32 74.4(7) . . ?
O24 Na3 O6B 44.0(11) . . ?
O6B Na3 Na4 64.0(9) . 1_545 ?
O6B Na3 Na2 146.0(9) . . ?
O6B Na3 C4 134.0(11) . 1_565 ?
O6B Na3 C32 30.5(10) . . ?
Na5 O8 Na8 96.4(4) . 2_564 ?
Na4 O8 Na8 100.8(4) . 2_564 ?
Na4 O8 Na5 109.2(4) . . ?
C31 O8 Na8 130.4(8) . 2_564 ?
C31 O8 Na5 98.5(8) . . ?
C31 O8 Na4 118.0(7) . . ?
Na1 O1 Na1 97.0(3) . 2_455 ?
Na1 O1 Na2 93.5(4) . 1_545 ?
Na2 O1 Na1 90.4(3) 1_545 2_455 ?
C1 O1 Na1 93.4(8) . 2_455 ?
C1 O1 Na1 154.7(8) . . ?
C1 O1 Na2 109.5(7) . 1_545 ?
Na8 O7 Na5 98.0(3) 2_554 . ?
Na4 O7 Na8 97.2(4) 1_545 2_554 ?
Na4 O7 Na5 118.0(4) 1_545 . ?
C31 O7 Na8 122.8(7) . 2_554 ?
C31 O7 Na5 85.1(7) . . ?
C31 O7 Na4 131.5(8) . 1_545 ?
Na1 O20 Na2 93.9(4) 2_464 1_554 ?
Na6 O20 Na1 100.4(4) . 2_464 ?
Na6 O20 Na2 106.9(4) . 1_554 ?
C15 O20 Na1 130.2(8) . 2_464 ?
C15 O20 Na2 93.8(8) . 1_554 ?
C15 O20 Na6 123.8(8) . . ?
Na7 O14 Na5 94.6(4) 1_565 1_554 ?
C17 O14 Na5 99.0(8) . 1_554 ?
C17 O14 Na7 131.9(9) . 1_565 ?
Na8 O12 Na8 88.5(3) 1_565 2_553 ?
Na5 O12 Na8 91.0(3) 1_554 1_565 ?
Na5 O12 Na8 99.4(4) 1_554 2_553 ?
C20 O12 Na8 88.3(8) . 2_553 ?
C20 O12 Na8 135.1(8) . 1_565 ?
C20 O12 Na5 133.6(8) . 1_554 ?
Na4 O9 Na6 117.3(4) . 1_566 ?
Na4 O9 H9A 108.0 . . ?
Na4 O9 H9B 108.0 . . ?
Na6 O9 H9A 108.0 1_566 . ?
Na6 O9 H9B 108.0 1_566 . ?
H9A O9 H9B 107.2 . . ?
Na3 O4 Na2 98.5(4) . . ?
C4 O4 Na2 104.1(8) . . ?
C4 O4 Na3 128.5(9) . . ?
Na1 O21 Na2 100.1(3) 2_454 1_554 ?
Na6 O21 Na1 97.5(4) 1_545 2_454 ?
Na6 O21 Na2 115.7(4) 1_545 1_554 ?
C15 O21 Na1 125.9(8) . 2_454 ?
C15 O21 Na2 88.4(8) . 1_554 ?
C15 O21 Na6 126.5(8) . 1_545 ?
Na8 O13 Na8 93.2(3) . 2_553 ?
Na8 O13 Na5 92.6(4) . 1_544 ?
Na5 O13 Na8 89.1(3) 1_544 2_553 ?
C20 O13 Na8 91.6(8) . 2_553 ?
C20 O13 Na8 158.0(8) . . ?
C20 O13 Na5 108.9(7) . 1_544 ?
Na7 O15 Na5 96.8(4) . 1_544 ?
C17 O15 Na5 144.8(8) . 1_544 ?
C17 O15 Na7 114.5(8) . . ?
Na4 O17 H17A 107.1 1_554 . ?
Na4 O17 H17B 107.1 1_554 . ?
Na6 O17 Na4 120.7(4) . 1_554 ?
Na6 O17 H17A 107.1 . . ?
Na6 O17 H17B 107.1 . . ?
H17A O17 H17B 106.8 . . ?
Na1 O2 Na1 89.8(3) 1_565 2_455 ?
Na2 O2 Na1 98.2(4) . 2_455 ?
Na2 O2 Na1 90.7(3) . 1_565 ?
C1 O2 Na1 134.1(8) . 1_565 ?
C1 O2 Na1 86.1(8) . 2_455 ?
C1 O2 Na2 135.2(8) . . ?
Na6 O19 Na7 132.7(4) 1_545 . ?
C16 O19 Na6 113.5(8) . 1_545 ?
C16 O19 Na7 90.3(8) . . ?
C5 O23 Na3 116.4(8) . . ?
Na4 O5 Na3 125.0(4) 1_545 . ?
C32 O5 Na4 132.3(11) . 1_545 ?
C32 O5 Na3 90.7(9) . . ?
C21 O10 Na7 119.1(9) . 1_565 ?
Na3 O3 Na2 96.3(4) 1_545 1_545 ?
C4 O3 Na2 139.5(9) . 1_545 ?
C4 O3 Na3 119.5(9) . 1_545 ?
Na7 O16 H16A 110.3 . . ?
Na7 O16 H16B 109.9 . . ?
H16A O16 H16B 108.7 . . ?
C16 O18 Na7 84.9(8) . . ?
C18 N3 H3 119.7 . . ?
C21 N3 H3 119.7 . . ?
C21 N3 C18 120.7(11) . . ?
C5 N1 H1 119.9 . . ?
C5 N1 C3 120.3(11) . . ?
C3 N1 H1 119.9 . . ?
C13 N2 H2 118.7 . . ?
C12 N2 H2 118.7 . . ?
C12 N2 C13 122.5(11) . . ?
Na5 C31 Na4 79.1(3) . . ?
O8 C31 Na5 55.1(6) . . ?
O8 C31 Na4 40.9(6) . . ?
O8 C31 C30 116.3(11) . . ?
O7 C31 Na5 68.5(7) . . ?
O7 C31 Na4 126.5(8) . . ?
O7 C31 O8 123.2(12) . . ?
O7 C31 C30 120.5(12) . . ?
C30 C31 Na5 168.9(9) . . ?
C30 C31 Na4 98.3(8) . . ?
C29 N4 H4 118.7 . . ?
C28 N4 H4 118.7 . . ?
C28 N4 C29 122.7(14) . . ?
Na8 C20 Na5 71.8(3) 2_553 1_544 ?
O12 C20 Na8 65.3(7) . 2_553 ?
O12 C20 Na5 126.5(8) . 1_544 ?
O12 C20 C19 117.2(12) . . ?
O13 C20 Na8 62.2(7) . 2_553 ?
O13 C20 Na5 48.6(6) . 1_544 ?
O13 C20 O12 124.3(12) . . ?
O13 C20 C19 118.6(12) . . ?
C19 C20 Na8 160.1(8) . 2_553 ?
C19 C20 Na5 93.8(8) . 1_544 ?
O20 C15 Na2 59.1(7) . 1_554 ?
O20 C15 C14 115.0(11) . . ?
O21 C15 Na2 65.1(7) . 1_554 ?
O21 C15 O20 124.1(12) . . ?
O21 C15 C14 120.8(12) . . ?
C14 C15 Na2 170.2(9) . 1_554 ?
Na1 C1 Na2 72.1(3) 2_455 1_545 ?
O1 C1 Na1 60.8(7) . 2_455 ?
O1 C1 Na2 48.1(6) . 1_545 ?
O1 C1 O2 124.9(12) . . ?
O1 C1 C2 119.4(11) . . ?
O2 C1 Na1 67.2(7) . 2_455 ?
O2 C1 Na2 128.3(8) . 1_545 ?
O2 C1 C2 115.7(11) . . ?
C2 C1 Na1 160.3(8) . 2_455 ?
C2 C1 Na2 93.5(7) . 1_545 ?
O23 C5 N1 123.4(12) . . ?
O23 C5 C6 120.1(12) . . ?
N1 C5 C6 116.4(12) . . ?
N3 C18 H18 107.5 . . ?
N3 C18 C19 112.2(10) . . ?
N3 C18 C17 110.1(10) . . ?
C19 C18 H18 107.5 . . ?
C17 C18 H18 107.5 . . ?
C17 C18 C19 111.9(11) . . ?
O10 C21 N3 121.6(12) . . ?
O10 C21 C22 121.5(12) . . ?
N3 C21 C22 116.9(12) . . ?
C11 C6 C5 126.1(12) . . ?
C11 C6 C7 117.6(12) . . ?
C7 C6 C5 116.2(12) . . ?
C15 C14 H14A 108.2 . . ?
C15 C14 H14B 108.2 . . ?
C15 C14 C13 116.2(11) . . ?
H14A C14 H14B 107.4 . . ?
C13 C14 H14A 108.2 . . ?
C13 C14 H14B 108.2 . . ?
N1 C3 H3A 108.2 . . ?
N1 C3 C2 111.4(10) . . ?
N1 C3 C4 110.3(10) . . ?
C2 C3 H3A 108.2 . . ?
C2 C3 C4 110.4(11) . . ?
C4 C3 H3A 108.2 . . ?
C20 C19 C18 109.2(10) . . ?
C20 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
C18 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
N2 C13 C14 110.0(11) . . ?
N2 C13 H13 108.1 . . ?
N2 C13 C16 111.7(11) . . ?
C14 C13 H13 108.1 . . ?
C14 C13 C16 110.7(11) . . ?
C16 C13 H13 108.1 . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
C3 C2 C1 109.0(10) . . ?
C3 C2 H2A 109.9 . . ?
C3 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
Na2 C4 Na3 162.7(6) . 1_545 ?
O4 C4 Na2 51.2(6) . . ?
O4 C4 Na3 119.4(8) . 1_545 ?
O4 C4 C3 115.2(13) . . ?
O3 C4 Na2 129.0(10) . . ?
O3 C4 Na3 40.4(7) . 1_545 ?
O3 C4 O4 126.1(13) . . ?
O3 C4 C3 118.7(13) . . ?
C3 C4 Na2 87.3(8) . . ?
C3 C4 Na3 109.9(9) . 1_545 ?
C27 C22 C21 115.5(12) . . ?
C23 C22 C21 125.0(12) . . ?
C23 C22 C27 119.4(12) . . ?
C6 C11 H11 119.0 . . ?
C6 C11 C10 122.0(13) . . ?
C10 C11 H11 119.0 . . ?
C31 C30 H30A 107.7 . . ?
C31 C30 H30B 107.7 . . ?
C31 C30 C29 118.5(12) . . ?
H30A C30 H30B 107.1 . . ?
C29 C30 H30A 107.7 . . ?
C29 C30 H30B 107.7 . . ?
N2 C12 C9 117.3(12) . . ?
O22 C12 N2 121.7(13) . . ?
O22 C12 C9 120.9(12) . . ?
N4 C29 C30 110.5(12) . . ?
N4 C29 H29 108.5 . . ?
N4 C29 C32 112.6(12) . . ?
C30 C29 H29 108.5 . . ?
C30 C29 C32 108.3(12) . . ?
C32 C29 H29 108.5 . . ?
Na7 C16 Na6 97.0(5) . 1_545 ?
O19 C16 Na6 44.5(7) . 1_545 ?
O19 C16 Na7 61.9(7) . . ?
O19 C16 O18 122.9(13) . . ?
O19 C16 C13 118.1(13) . . ?
O18 C16 Na6 124.8(10) . 1_545 ?
O18 C16 Na7 67.3(8) . . ?
O18 C16 C13 118.8(13) . . ?
C13 C16 Na6 96.0(8) . 1_545 ?
C13 C16 Na7 157.3(10) . . ?
C10 C9 C12 117.4(12) . . ?
C10 C9 C8 118.1(13) . . ?
C8 C9 C12 124.2(13) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.5(13) . . ?
C26 C27 H27 119.8 . . ?
C24 C25 C28 117.5(14) . . ?
C26 C25 C24 121.0(13) . . ?
C26 C25 C28 121.5(14) . . ?
C32 O6A Na3 86.6(10) . . ?
C32 O6A O6B 61.3(19) . . ?
O6B O6A Na3 76.7(16) . . ?
Na5 C17 Na7 160.9(6) 1_554 . ?
O14 C17 Na5 55.7(7) . 1_554 ?
O14 C17 Na7 113.0(9) . . ?
O14 C17 O15 124.1(13) . . ?
O14 C17 C18 119.3(13) . . ?
O15 C17 Na5 126.7(9) . 1_554 ?
O15 C17 Na7 43.3(6) . . ?
O15 C17 C18 116.6(12) . . ?
C18 C17 Na5 88.2(8) . 1_554 ?
C18 C17 Na7 110.8(9) . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.1(13) . . ?
C24 C23 H23 119.5 . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.8(13) . . ?
C9 C10 H10 120.1 . . ?
C9 C8 H8 118.6 . . ?
C7 C8 C9 122.8(15) . . ?
C7 C8 H8 118.6 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.3(14) . . ?
C8 C7 H7 120.3 . . ?
C25 C24 H24 120.2 . . ?
C23 C24 C25 119.6(14) . . ?
C23 C24 H24 120.2 . . ?
C27 C26 H26 120.8 . . ?
C25 C26 C27 118.4(13) . . ?
C25 C26 H26 120.8 . . ?
H25A O25 H25B 109.5 . . ?
N4 C28 C25 116.4(16) . . ?
O11 C28 N4 122.3(15) . . ?
O11 C28 C25 121.2(16) . . ?
O5 C32 Na3 62.8(8) . . ?
O5 C32 C29 118.6(14) . . ?
O5 C32 O6A 125.5(15) . . ?
O5 C32 O6B 106(2) . . ?
C29 C32 Na3 178.6(12) . . ?
O6A C32 Na3 64.2(9) . . ?
O6A C32 C29 114.4(15) . . ?
O6A C32 O6B 61.9(19) . . ?
O6B C32 Na3 67.1(17) . . ?
O6B C32 C29 112(2) . . ?
Na3 O24 H24A 124.0 . . ?
C33 O24 Na3 122(3) . . ?
C33 O24 H24A 109.5 . . ?
O6A O6B Na3 70.7(17) . . ?
C32 O6B Na3 82.3(19) . . ?
C32 O6B O6A 57(2) . . ?
Na3 C33 H33A 87.6 1_545 . ?
Na3 C33 H33B 50.0 1_545 . ?
Na3 C33 H33C 75.9 1_545 . ?
O6A C33 Na3 62.0(15) 1_545 1_545 ?
O6A C33 H33A 37.1 1_545 . ?
O6A C33 H33B 72.3 1_545 . ?
O6A C33 H33C 122.1 1_545 . ?
O24 C33 Na3 158(3) . 1_545 ?
O24 C33 O6A 125(3) . 1_545 ?
O24 C33 H33A 109.5 . . ?
O24 C33 H33B 109.5 . . ?
O24 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O17 H17A O4 0.99 1.80 2.695(12) 148.0 1_564
O17 H17B O5 0.99 2.05 2.918(13) 145.2 1_554
O16 H16A O26 0.88 2.40 2.893(15) 115.5 1_565
O16 H16A O27 0.88 2.00 2.84(4) 158.5 1_565
O16 H16B O18 0.88 2.22 2.857(14) 129.1 1_565
N3 H3 O10 0.88 2.44 3.158(15) 139.1 1_545
N1 H1 O23 0.88 2.41 3.147(14) 141.9 1_545
N2 H2 O26 0.88 2.24 3.098(19) 166.5 1_565
N4 H4 O11 0.88 2.35 3.125(18) 147.2 1_565
C14 H14A O22 0.99 2.53 3.412(16) 147.6 1_565
C2 H2B O22 0.99 2.47 3.283(17) 138.7 2_454
C30 H30A O11 0.99 2.49 3.178(18) 126.2 1_565
C30 H30B O6B 0.99 2.60 3.50(5) 151.0 1_565
O25 H25A O6A 0.87 1.94 2.71(2) 147.6 .
O25 H25A O28 0.87 2.65 3.23(6) 125.3 1_565
O25 H25B O24 0.87 2.73 3.23(3) 118.0 1_565
O25 H25B O28 0.87 1.77 2.61(6) 160.8 1_575
O24 H24A O28 0.84 1.93 2.73(6) 158.2 1_565
C33 H33A O25 0.98 2.10 2.92(5) 139.8 1_545
C33 H33B O5 0.98 2.34 3.16(5) 141.0 1_545
C33 H33C N1 0.98 2.27 3.17(4) 153.2 .

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
Na8 O8 C31 Na5 105.9(9) 2_564 . . . ?
Na8 O8 C31 Na4 -137.0(12) 2_564 . . . ?
Na8 O8 C31 O7 113.8(12) 2_564 . . . ?
Na8 O8 C31 C30 -66.0(14) 2_564 . . . ?
Na8 O7 C31 Na5 -96.4(7) 2_554 . . . ?
Na8 O7 C31 Na4 -153.5(5) 2_554 . . . ?
Na8 O7 C31 O8 -103.3(12) 2_554 . . . ?
Na8 O7 C31 C30 76.5(13) 2_554 . . . ?
Na8 O12 C20 Na8 -86.2(10) 1_565 . . 2_553 ?
Na8 O12 C20 Na5 -39.7(8) 2_553 . . 1_544 ?
Na8 O12 C20 Na5 -125.9(8) 1_565 . . 1_544 ?
Na8 O12 C20 O13 20.9(12) 2_553 . . . ?
Na8 O12 C20 O13 -65.3(17) 1_565 . . . ?
Na8 O12 C20 C19 -158.0(10) 2_553 . . . ?
Na8 O12 C20 C19 115.8(11) 1_565 . . . ?
Na8 O13 C20 Na8 103(2) . . . 2_553 ?
Na8 O13 C20 Na5 -168(3) . . . 1_544 ?
Na8 O13 C20 Na5 89.6(5) 2_553 . . 1_544 ?
Na8 O13 C20 O12 -21.5(12) 2_553 . . . ?
Na8 O13 C20 O12 81(3) . . . . ?
Na8 O13 C20 C19 -100(2) . . . . ?
Na8 O13 C20 C19 157.4(10) 2_553 . . . ?
Na8 C20 C19 C18 -48(3) 2_553 . . . ?
Na5 O8 C31 Na4 117.1(7) . . . . ?
Na5 O8 C31 O7 7.9(12) . . . . ?
Na5 O8 C31 C30 -171.9(9) . . . . ?
Na5 O7 C31 Na4 -57.1(8) . . . . ?
Na5 O7 C31 O8 -6.9(11) . . . . ?
Na5 O7 C31 C30 172.8(10) . . . . ?
Na5 O14 C17 Na7 -162.5(5) 1_554 . . . ?
Na5 O14 C17 O15 -114.4(12) 1_554 . . . ?
Na5 O14 C17 C18 64.7(12) 1_554 . . . ?
Na5 O12 C20 Na8 101.4(10) 1_554 . . 2_553 ?
Na5 O12 C20 Na5 61.7(14) 1_554 . . 1_544 ?
Na5 O12 C20 O13 122.2(12) 1_554 . . . ?
Na5 O12 C20 C19 -56.7(16) 1_554 . . . ?
Na5 O13 C20 Na8 -89.6(5) 1_544 . . 2_553 ?
Na5 O13 C20 O12 -111.1(11) 1_544 . . . ?
Na5 O13 C20 C19 67.8(12) 1_544 . . . ?
Na5 O15 C17 Na5 51(2) 1_544 . . 1_554 ?
Na5 O15 C17 Na7 -150.4(18) 1_544 . . . ?
Na5 O15 C17 O14 121.3(14) 1_544 . . . ?
Na5 O15 C17 C18 -58(2) 1_544 . . . ?
Na5 C31 C30 C29 143(4) . . . . ?
Na5 C20 C19 C18 -91.0(9) 1_544 . . . ?
Na1 O1 C1 Na1 114(2) . . . 2_455 ?
Na1 O1 C1 Na2 91.6(5) 2_455 . . 1_545 ?
Na1 O1 C1 Na2 -154(2) . . . 1_545 ?
Na1 O1 C1 O2 93(2) . . . . ?
Na1 O1 C1 O2 -21.4(12) 2_455 . . . ?
Na1 O1 C1 C2 157.4(9) 2_455 . . . ?
Na1 O1 C1 C2 -88(2) . . . . ?
Na1 O20 C15 Na2 98.4(9) 2_464 . . 1_554 ?
Na1 O20 C15 O21 104.1(13) 2_464 . . . ?
Na1 O20 C15 C14 -72.7(13) 2_464 . . . ?
Na1 O21 C15 Na2 -101.3(8) 2_454 . . 1_554 ?
Na1 O21 C15 O20 -106.7(12) 2_454 . . . ?
Na1 O21 C15 C14 69.9(14) 2_454 . . . ?
Na1 O2 C1 Na1 -86.0(9) 1_565 . . 2_455 ?
Na1 O2 C1 Na2 -40.7(9) 2_455 . . 1_545 ?
Na1 O2 C1 Na2 -126.7(8) 1_565 . . 1_545 ?
Na1 O2 C1 O1 20.2(12) 2_455 . . . ?
Na1 O2 C1 O1 -65.8(17) 1_565 . . . ?
Na1 O2 C1 C2 115.4(11) 1_565 . . . ?
Na1 O2 C1 C2 -158.6(9) 2_455 . . . ?
Na1 C1 C2 C3 -51(3) 2_455 . . . ?
Na4 O8 C31 Na5 -117.1(7) . . . . ?
Na4 O8 C31 O7 -109.2(11) . . . . ?
Na4 O8 C31 C30 71.0(12) . . . . ?
Na4 O7 C31 Na5 123.6(9) 1_545 . . . ?
Na4 O7 C31 Na4 66.4(13) 1_545 . . . ?
Na4 O7 C31 O8 116.6(12) 1_545 . . . ?
Na4 O7 C31 C30 -63.6(15) 1_545 . . . ?
Na4 O5 C32 Na3 142.0(12) 1_545 . . . ?
Na4 O5 C32 C29 -38(2) 1_545 . . . ?
Na4 O5 C32 O6A 156.3(14) 1_545 . . . ?
Na4 O5 C32 O6B 89(2) 1_545 . . . ?
Na4 C31 C30 C29 -141.2(10) . . . . ?
Na2 O1 C1 Na1 -91.6(5) 1_545 . . 2_455 ?
Na2 O1 C1 O2 -113.0(11) 1_545 . . . ?
Na2 O1 C1 C2 65.8(12) 1_545 . . . ?
Na2 O20 C15 O21 5.7(12) 1_554 . . . ?
Na2 O20 C15 C14 -171.1(8) 1_554 . . . ?
Na2 O4 C4 Na3 -162.3(5) . . . 1_545 ?
Na2 O4 C4 O3 -114.5(13) . . . . ?
Na2 O4 C4 C3 63.5(11) . . . . ?
Na2 O21 C15 O20 -5.4(12) 1_554 . . . ?
Na2 O21 C15 C14 171.2(10) 1_554 . . . ?
Na2 O2 C1 Na1 97.7(10) . . . 2_455 ?
Na2 O2 C1 Na2 57.1(15) . . . 1_545 ?
Na2 O2 C1 O1 118.0(12) . . . . ?
Na2 O2 C1 C2 -60.8(15) . . . . ?
Na2 O3 C4 Na2 50.6(19) 1_545 . . . ?
Na2 O3 C4 Na3 -148.7(18) 1_545 . . 1_545 ?
Na2 O3 C4 O4 116.6(14) 1_545 . . . ?
Na2 O3 C4 C3 -61.4(19) 1_545 . . . ?
Na2 C1 C2 C3 -92.9(9) 1_545 . . . ?
Na6 O20 C15 Na2 -113.3(8) . . . 1_554 ?
Na6 O20 C15 O21 -107.6(12) . . . . ?
Na6 O20 C15 C14 75.6(12) . . . . ?
Na6 O21 C15 Na2 121.2(8) 1_545 . . 1_554 ?
Na6 O21 C15 O20 115.8(12) 1_545 . . . ?
Na6 O21 C15 C14 -67.6(14) 1_545 . . . ?
Na6 O19 C16 Na7 137.9(7) 1_545 . . . ?
Na6 O19 C16 O18 108.1(13) 1_545 . . . ?
Na6 O19 C16 C13 -67.9(13) 1_545 . . . ?
Na7 O14 C17 Na5 -104.6(10) 1_565 . . 1_554 ?
Na7 O14 C17 Na7 92.9(11) 1_565 . . . ?
Na7 O14 C17 O15 141.0(11) 1_565 . . . ?
Na7 O14 C17 C18 -40.0(17) 1_565 . . . ?
Na7 O15 C17 Na5 -158.1(6) . . . 1_554 ?
Na7 O15 C17 O14 -88.3(14) . . . . ?
Na7 O15 C17 C18 92.7(11) . . . . ?
Na7 O19 C16 Na6 -137.9(7) . . . 1_545 ?
Na7 O19 C16 O18 -29.8(14) . . . . ?
Na7 O19 C16 C13 154.2(11) . . . . ?
Na7 O10 C21 N3 79.5(14) 1_565 . . . ?
Na7 O10 C21 C22 -101.3(12) 1_565 . . . ?
Na7 O18 C16 Na6 82.5(9) . . . 1_545 ?
Na7 O18 C16 O19 28.4(13) . . . . ?
Na7 O18 C16 C13 -155.7(12) . . . . ?
Na3 O4 C4 Na2 -113.3(10) . . . . ?
Na3 O4 C4 Na3 84.4(12) . . . 1_545 ?
Na3 O4 C4 O3 132.3(12) . . . . ?
Na3 O4 C4 C3 -49.7(15) . . . . ?
Na3 O23 C5 N1 76.2(14) . . . . ?
Na3 O23 C5 C6 -108.4(12) . . . . ?
Na3 O5 C32 C29 -180.0(15) . . . . ?
Na3 O5 C32 O6A 14(2) . . . . ?
Na3 O5 C32 O6B -53(2) . . . . ?
Na3 O3 C4 Na2 -160.7(6) 1_545 . . . ?
Na3 O3 C4 O4 -94.7(15) 1_545 . . . ?
Na3 O3 C4 C3 87.4(12) 1_545 . . . ?
Na3 O6A C32 O5 -14(2) . . . . ?
Na3 O6A C32 C29 179.6(13) . . . . ?
Na3 O6A C32 O6B 76.6(18) . . . . ?
Na3 O6A O6B C32 -93.5(13) . . . . ?
Na3 C32 O6B O6A 71.9(13) . . . . ?
Na3 O24 C33 Na3 -41(10) . . . 1_545 ?
Na3 O24 C33 O6A -142(3) . . . 1_545 ?
O8 C31 C30 C29 -179.9(11) . . . . ?
O1 C1 C2 C3 -135.8(12) . . . . ?
O7 C31 C30 C29 0.3(18) . . . . ?
O20 C15 C14 C13 -178.4(10) . . . . ?
O12 C20 C19 C18 43.8(15) . . . . ?
O21 C15 C14 C13 4.7(17) . . . . ?
O13 C20 C19 C18 -135.1(12) . . . . ?
O2 C1 C2 C3 43.1(14) . . . . ?
O23 C5 C6 C11 -157.8(13) . . . . ?
O23 C5 C6 C7 22.7(19) . . . . ?
O5 C32 O6B Na3 50.1(17) . . . . ?
O5 C32 O6B O6A 122.0(18) . . . . ?
O10 C21 C22 C27 22.7(19) . . . . ?
O10 C21 C22 C23 -158.6(14) . . . . ?
N3 C18 C19 C20 171.5(11) . . . . ?
N3 C18 C17 Na5 139.0(9) . . . 1_554 ?
N3 C18 C17 Na7 -43.1(12) . . . . ?
N3 C18 C17 O14 90.7(14) . . . . ?
N3 C18 C17 O15 -90.2(14) . . . . ?
N3 C21 C22 C27 -158.0(12) . . . . ?
N3 C21 C22 C23 20.6(19) . . . . ?
N1 C5 C6 C11 18(2) . . . . ?
N1 C5 C6 C7 -161.5(12) . . . . ?
N1 C3 C2 C1 172.7(10) . . . . ?
N1 C3 C4 Na2 139.7(9) . . . . ?
N1 C3 C4 Na3 -42.9(12) . . . 1_545 ?
N1 C3 C4 O4 95.4(13) . . . . ?
N1 C3 C4 O3 -86.4(14) . . . . ?
N2 C13 C16 Na6 161.6(9) . . . 1_545 ?
N2 C13 C16 Na7 -74(3) . . . . ?
N2 C13 C16 O19 -157.7(12) . . . . ?
N2 C13 C16 O18 26.1(18) . . . . ?
N2 C12 C9 C10 -176.0(13) . . . . ?
N2 C12 C9 C8 11(2) . . . . ?
C31 C30 C29 N4 -150.8(11) . . . . ?
C31 C30 C29 C32 85.4(15) . . . . ?
N4 C29 C32 O5 178.3(16) . . . . ?
N4 C29 C32 O6A -14(2) . . . . ?
N4 C29 C32 O6B 54(3) . . . . ?
O22 C12 C9 C10 2(2) . . . . ?
O22 C12 C9 C8 -170.3(14) . . . . ?
C15 C14 C13 N2 -155.1(10) . . . . ?
C15 C14 C13 C16 81.0(14) . . . . ?
C5 N1 C3 C2 149.3(12) . . . . ?
C5 N1 C3 C4 -87.7(14) . . . . ?
C5 C6 C11 C10 -179.1(13) . . . . ?
C5 C6 C7 C8 178.5(14) . . . . ?
C18 N3 C21 O10 -8.8(19) . . . . ?
C18 N3 C21 C22 172.0(11) . . . . ?
C21 N3 C18 C19 149.8(11) . . . . ?
C21 N3 C18 C17 -84.9(14) . . . . ?
C21 C22 C27 C26 178.5(13) . . . . ?
C21 C22 C23 C24 -177.8(13) . . . . ?
C6 C11 C10 C9 4(2) . . . . ?
C14 C13 C16 Na6 -75.5(10) . . . 1_545 ?
C14 C13 C16 Na7 49(3) . . . . ?
C14 C13 C16 O19 -34.8(17) . . . . ?
C14 C13 C16 O18 149.0(12) . . . . ?
C3 N1 C5 O23 -7.4(19) . . . . ?
C3 N1 C5 C6 177.0(11) . . . . ?
C19 C18 C17 Na5 -95.5(9) . . . 1_554 ?
C19 C18 C17 Na7 82.4(10) . . . . ?
C19 C18 C17 O14 -143.8(11) . . . . ?
C19 C18 C17 O15 35.3(16) . . . . ?
C13 N2 C12 O22 8(2) . . . . ?
C13 N2 C12 C9 -173.2(12) . . . . ?
C2 C3 C4 Na2 -96.8(9) . . . . ?
C2 C3 C4 Na3 80.6(10) . . . 1_545 ?
C2 C3 C4 O4 -141.0(11) . . . . ?
C2 C3 C4 O3 37.1(17) . . . . ?
C4 C3 C2 C1 49.9(14) . . . . ?
C22 C27 C26 C25 0(2) . . . . ?
C22 C23 C24 C25 -1(2) . . . . ?
C11 C6 C7 C8 -1(2) . . . . ?
C30 C29 C32 O5 -59(2) . . . . ?
C30 C29 C32 O6A 108.0(16) . . . . ?
C30 C29 C32 O6B 176(2) . . . . ?
C12 N2 C13 C14 120.9(13) . . . . ?
C12 N2 C13 C16 -115.8(14) . . . . ?
C12 C9 C10 C11 179.7(12) . . . . ?
C12 C9 C8 C7 179.4(15) . . . . ?
C29 N4 C28 O11 8(2) . . . . ?
C29 N4 C28 C25 -174.4(12) . . . . ?
C29 C32 O6B Na3 -178.7(15) . . . . ?
C29 C32 O6B O6A -106.8(19) . . . . ?
C9 C8 C7 C6 -3(2) . . . . ?
C27 C22 C23 C24 1(2) . . . . ?
O6A C32 O6B Na3 -71.9(13) . . . . ?
C17 C18 C19 C20 47.2(14) . . . . ?
C23 C22 C27 C26 0(2) . . . . ?
C10 C9 C8 C7 7(2) . . . . ?
C8 C9 C10 C11 -7(2) . . . . ?
C7 C6 C11 C10 0(2) . . . . ?
C24 C25 C26 C27 0(2) . . . . ?
C24 C25 C28 N4 157.1(14) . . . . ?
C24 C25 C28 O11 -25(2) . . . . ?
C26 C25 C24 C23 0(2) . . . . ?
C26 C25 C28 N4 -25(2) . . . . ?
C26 C25 C28 O11 152.9(17) . . . . ?
C28 N4 C29 C30 148.4(14) . . . . ?
C28 N4 C29 C32 -90.3(17) . . . . ?
C28 C25 C24 C23 178.4(13) . . . . ?
C28 C25 C26 C27 -177.7(14) . . . . ?
C32 O6A O6B Na3 93.5(13) . . . . ?
O6B O6A C32 Na3 -76.6(18) . . . . ?
O6B O6A C32 O5 -91(3) . . . . ?
O6B O6A C32 C29 103(2) . . . . ?

####################################################################### 
# 
# 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_MOF-706_as
_database_code_depnum_ccdc_archive 'CCDC 1420346'
_audit_update_record             
;
2015-08-24 deposited with the CCDC.
2015-09-30 downloaded from the CCDC.
;
_audit_creation_date             2015-08-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            'MOF-706 as-synthesized'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 N2 Na4 O12, C0.5 H2.5 O'
_chemical_formula_sum            'C22.50 H20.50 N2 Na4 O13'
_chemical_formula_weight         618.87
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0030 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.0100 0.0050 'Calculated using XDISP in WinGX (Farrugia, 1999)'
O O 0.0180 0.0100 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Na Na 0.0560 0.0400 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.0790(15)
_cell_length_b                   5.2419(6)
_cell_length_c                   21.254(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.886(6)
_cell_angle_gamma                90
_cell_volume                     1306.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2395
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.631
_cell_measurement_theta_min      2.218
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.997
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.811
_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_description       Needle
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             635
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.002
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1134
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7646
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        21.655
_diffrn_reflns_theta_max         21.724
_diffrn_reflns_theta_min         2.164
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.8856
_diffrn_radiation_type           synchrotron
_diffrn_source                   
;
Advanced Light Source, station 11.3.1
;
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_reflns_Friedel_coverage         0.701
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                1241
_reflns_number_total             1594
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2 Bruker-AXS, Madison WI'
_computing_cell_refinement       'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_structure_solution    'SHELXT 2014/4 Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2013)'
_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'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². All non-hydrogen atoms were 
 refined anisotropically. 
 Hydrogen atoms were placed geometrically on the carbon atoms and refined
 with a riding model.
 See _olex2_refinement_description for further details.
;
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
 Flack x determined using 441 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.8(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         1594
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0721
_refine_ls_restrained_S_all      1.042
_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)+(0.1483P)²+0.7645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1879
_refine_ls_wR_factor_ref         0.2093
_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-C14A \\sim C14A-C16A \\sim C16A-C12 \\sim C13A-C15 \\sim C15-C17A \\sim
C17A-C13A \\sim C12-C14B
 \\sim C14B-C16B \\sim C16B-C12 \\sim C13B-C15 \\sim C15-C17B \\sim C17B-C13B
 with sigma of 0.02
3. Restrained planarity
 C12, C13A, C14A, C15, C16A, C17A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C20) = Uanis(C21) = Uanis(C22) = Uanis(C1) = Uanis(C4)
Uanis(C5) = Uanis(C18) = Uanis(C15)
Uanis(O8) = Uanis(O9)
Uanis(C13A) = Uanis(C14A) = Uanis(C16A) = Uanis(C17A)
Uanis(C13B) = Uanis(C14B) = Uanis(C16B) = Uanis(C17B)
Uanis(N1) = Uanis(N2)
5. Rigid body (RIGU) restrains
 C19, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C5, C6, C10, C11, C2, C3
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Fixed Sof: C13A(0.5) H13A(0.5) C14A(0.5) H14A(0.5) C16B(0.5) H16B(0.5)
 C16A(0.5) H16A(0.5) C17B(0.5) H17B(0.5) C17A(0.5) H17A(0.5) C13B(0.5)
 H13B(0.5) C14B(0.5) H14B(0.5) C23(0.5) H23A(0.5) H23B(0.5) H23C(0.5)
7.a Ternary CH refined with riding coordinates:
 C3(H3), C19(H19)
7.b Secondary CH2 refined with riding coordinates:
 O12(H12A,H12B), C21(H21A,H21B), C2(H2A,H2B)
7.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), C7(H7), C10(H10), C8(H8), C11(H11), C13A(H13A), C14A(H14A),
 C16B(H16B), C16A(H16A), C17B(H17B), C17A(H17A), C13B(H13B), C14B(H14B)
7.d Tetrahedral OH refined with riding coordinates:
 O13(H13)
7.e Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap

# start Validation Reply Form
_vrf_THETM01_MOF-706_as          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal size was only sufficient for 1.2 A resolution data,
even with synchrotron radiation.
;
_vrf_STRVA01_MOF-706_as          
;
PROBLEM: Flack parameter is too small
RESPONSE: The low resolution, combined with light atoms and short wavelength
means the resolution cannot be determined from crystallographic methods. 
The chirality of the organic linker is known from other methods.
;
_vrf_PLAT027_MOF-706_as          
;
PROBLEM: _diffrn_reflns_theta_full (too) Low ............      21.66 Degree
RESPONSE: The crystal size was only sufficient for 1.2 A resolution data,
even with synchrotron radiation.
;
_vrf_PLAT089_MOF-706_as          
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       2.87 Note  
RESPONSE: The crystal size was only sufficient for 1.2 A resolution data,
even with synchrotron radiation.
;
_vrf_REFNR01_MOF-706_as          
;
PROBLEM: Ratio of reflections to parameters is < 6 for a
RESPONSE: This is a result of the limited data resolution achieved for 
this sample.
;
_vrf_PLAT340_MOF-706_as          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0380 Ang.  
RESPONSE: This is a result of the limited data resolution achieved for 
this sample.
;
# end Validation Reply Form

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 0.4066(7) -0.330(4) 0.9684(4) 0.023(3) Uani 1 1 d . . . . .
Na3 Na 0.6641(7) 0.714(4) -0.0687(4) 0.023(3) Uani 1 1 d . . . . .
Na4 Na 0.8851(7) 1.151(4) 0.0242(4) 0.031(3) Uani 1 1 d . . . . .
Na2 Na 0.8238(8) -0.187(4) 0.8146(4) 0.037(3) Uani 1 1 d . . . . .
O10 O 0.7466(13) 0.459(5) 0.0317(8) 0.027(5) Uani 1 1 d . . . . .
O1 O 0.5001(13) -0.029(5) 0.9255(8) 0.019(5) Uani 1 1 d . . . . .
O11 O 0.7411(12) 0.878(5) 0.0364(7) 0.017(5) Uani 1 1 d . . . . .
O12 O 0.9806(11) 1.306(5) -0.0528(7) 0.025(5) Uani 1 1 d . . . . .
H12A H 0.9216 1.3606 -0.0913 0.030 Uiso 1 1 calc R . . . .
H12B H 1.0215 1.1603 -0.0665 0.030 Uiso 1 1 calc R . . . .
O9 O 0.9836(14) 0.353(5) 0.1205(9) 0.051(4) Uani 1 1 d . . . . .
O2 O 0.5209(14) 0.396(5) 0.9206(8) 0.028(5) Uani 1 1 d . . . . .
O4 O 0.7794(14) 0.473(5) 0.8731(7) 0.027(5) Uani 1 1 d . . . . .
O3 O 0.7353(14) 0.063(5) 0.8775(7) 0.031(5) Uani 1 1 d . . . . .
O5 O 0.6556(13) 0.720(5) 0.7347(7) 0.035(5) Uani 1 1 d . . . . .
N2 N 0.8053(16) 0.411(5) 0.2351(9) 0.027(4) Uani 1 1 d . . . . .
H2 H 0.8378 0.5372 0.2602 0.032 Uiso 1 1 calc R . . . .
N1 N 0.6084(14) 0.306(5) 0.7432(8) 0.027(4) Uani 1 1 d . U . . .
H1 H 0.5915 0.1583 0.7234 0.032 Uiso 1 1 calc R . . . .
C5 C 0.641(2) 0.498(7) 0.7117(13) 0.036(4) Uani 1 1 d . U . . .
C6 C 0.653(2) 0.452(6) 0.6436(12) 0.027(6) Uani 1 1 d . U . . .
O8 O 1.0033(15) 0.165(6) 0.2171(8) 0.051(4) Uani 1 1 d . . . . .
O6 O 0.8733(17) 0.192(6) 0.7605(9) 0.074(6) Uani 1 1 d . . . . .
C22 C 0.760(2) 0.659(8) 0.0628(12) 0.028(3) Uani 1 1 d . . . . .
C3 C 0.600(2) 0.333(6) 0.8104(10) 0.028(6) Uani 1 1 d . U . . .
H3 H 0.5775 0.5128 0.8165 0.034 Uiso 1 1 calc R . . . .
O7 O 0.689(2) 0.076(5) 0.2254(11) 0.092(9) Uani 1 1 d . . . . .
C19 C 0.824(2) 0.403(6) 0.1700(11) 0.036(8) Uani 1 1 d . U . . .
H19 H 0.7703 0.2750 0.1444 0.043 Uiso 1 1 calc R . . . .
C1 C 0.509(2) 0.165(8) 0.8971(12) 0.028(3) Uani 1 1 d . . . . .
C21 C 0.797(2) 0.667(7) 0.1360(9) 0.028(3) Uani 1 1 d . . . . .
H21A H 0.7365 0.7498 0.1526 0.034 Uiso 1 1 calc R . . . .
H21B H 0.8663 0.7750 0.1485 0.034 Uiso 1 1 calc R . . . .
C2 C 0.505(2) 0.158(6) 0.8225(10) 0.031(7) Uani 1 1 d . U . . .
H2A H 0.5163 -0.0188 0.8090 0.037 Uiso 1 1 calc R . . . .
H2B H 0.4295 0.2183 0.7972 0.037 Uiso 1 1 calc R . . . .
C9 C 0.682(2) 0.393(6) 0.5173(15) 0.024(7) Uani 1 1 d . . . . .
C12 C 0.702(3) 0.363(4) 0.4515(12) 0.043(9) Uani 1 1 d D . . . .
C15 C 0.730(2) 0.297(5) 0.3268(10) 0.036(4) Uani 1 1 d D . . . .
C7 C 0.600(2) 0.253(7) 0.6064(14) 0.041(8) Uani 1 1 d . . . . .
H7 H 0.5543 0.1355 0.6230 0.049 Uiso 1 1 calc R . . . .
C4 C 0.714(2) 0.286(8) 0.8570(12) 0.028(3) Uani 1 1 d . . . . .
C18 C 0.748(2) 0.259(7) 0.2586(12) 0.036(4) Uani 1 1 d . . . . .
C10 C 0.730(2) 0.589(6) 0.5573(12) 0.033(7) Uani 1 1 d . U . . .
H10 H 0.7769 0.7069 0.5416 0.040 Uiso 1 1 calc R . . . .
O13 O 0.950(2) -0.167(6) 0.3038(11) 0.111(9) Uani 1 1 d . . . . .
H13 H 0.9887 -0.0812 0.2833 0.167 Uiso 1 1 calc R . . . .
C8 C 0.614(3) 0.227(7) 0.5439(14) 0.043(8) Uani 1 1 d . . . . .
H8 H 0.5771 0.0903 0.5180 0.052 Uiso 1 1 calc R . . . .
C11 C 0.716(2) 0.624(6) 0.6188(11) 0.035(7) Uani 1 1 d . U . . .
H11 H 0.7490 0.7662 0.6438 0.042 Uiso 1 1 calc R . . . .
C20 C 0.949(2) 0.320(6) 0.1684(14) 0.028(3) Uani 1 1 d . U . . .
C13A C 0.621(3) 0.265(4) 0.407(2) 0.047(10) Uani 0.5 1 d D . P A 1
H13A H 0.5520 0.2161 0.4174 0.056 Uiso 0.5 1 calc R . P A 1
C14A C 0.633(3) 0.227(5) 0.3412(14) 0.047(10) Uani 0.5 1 d D . P A 1
H14A H 0.5726 0.1550 0.3090 0.056 Uiso 0.5 1 calc R . P A 1
C16B C 0.729(4) 0.539(9) 0.3517(17) 0.046(9) Uani 0.5 1 d D . P A -1
H16B H 0.7365 0.6843 0.3264 0.055 Uiso 0.5 1 calc R . P A -1
C16A C 0.821(3) 0.406(9) 0.375(2) 0.047(10) Uani 0.5 1 d D . P A 1
H16A H 0.8901 0.4539 0.3643 0.056 Uiso 0.5 1 calc R . P A 1
C17B C 0.717(4) 0.565(9) 0.417(2) 0.046(9) Uani 0.5 1 d D . P A -1
H17B H 0.7203 0.7305 0.4352 0.055 Uiso 0.5 1 calc R . P A -1
C17A C 0.811(4) 0.441(9) 0.4369(16) 0.047(10) Uani 0.5 1 d D . P A 1
H17A H 0.8708 0.5128 0.4692 0.056 Uiso 0.5 1 calc R . P A 1
C13B C 0.668(5) 0.119(9) 0.417(2) 0.046(9) Uani 0.5 1 d D . P A -1
H13B H 0.6356 -0.0148 0.4366 0.055 Uiso 0.5 1 calc R . P A -1
C14B C 0.685(4) 0.092(8) 0.3575(18) 0.046(9) Uani 0.5 1 d D . P A -1
H14B H 0.6671 -0.0654 0.3352 0.055 Uiso 0.5 1 calc R . P A -1
C23 C 0.995(6) -0.137(15) 0.370(3) 0.08(2) Uiso 0.5 1 d . . P . .
H23A H 1.0055 0.0449 0.3797 0.127 Uiso 0.5 1 calc GR . P . .
H23B H 1.0682 -0.2252 0.3823 0.127 Uiso 0.5 1 calc GR . P . .
H23C H 0.9419 -0.2097 0.3933 0.127 Uiso 0.5 1 calc GR . P . .


_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 Na1 3.509(10) 2_657 ?
Na1 Na1 3.509(10) 2_647 ?
Na1 Na3 3.396(12) 1_546 ?
Na1 Na3 3.446(11) 2_636 ?
Na1 Na4 3.567(12) 2_636 ?
Na1 O10 2.391(17) 2_646 ?
Na1 O1 2.497(17) 2_647 ?
Na1 O1 2.253(18) . ?
Na1 O11 2.337(17) 2_636 ?
Na1 O2 2.596(18) 2_647 ?
Na1 O2 2.385(18) 1_545 ?
Na1 C1 2.80(3) 2_647 ?
Na3 Na1 3.395(12) 1_564 ?
Na3 Na1 3.446(11) 2_666 ?
Na3 Na2 3.525(12) 1_564 ?
Na3 O10 2.512(17) . ?
Na3 O1 2.374(17) 1_564 ?
Na3 O11 2.366(16) . ?
Na3 O2 2.375(18) 1_554 ?
Na3 O4 2.427(16) 1_554 ?
Na3 O3 2.421(18) 1_564 ?
Na3 C22 2.77(3) . ?
Na3 C1 3.00(3) 1_564 ?
Na3 C4 2.89(3) 1_554 ?
Na4 Na1 3.567(12) 2_666 ?
Na4 Na3 4.149(12) 1_565 ?
Na4 Na4 4.123(13) 2_745 ?
Na4 Na4 4.123(13) 2_755 ?
Na4 O10 2.362(17) 1_565 ?
Na4 O11 2.314(18) . ?
Na4 O12 2.360(16) . ?
Na4 O12 2.407(17) 2_745 ?
Na4 O9 2.36(2) 1_565 ?
Na4 C20 3.10(3) 1_565 ?
Na2 Na3 3.525(12) 1_546 ?
Na2 O9 2.412(19) 2_746 ?
Na2 O4 2.308(18) 1_545 ?
Na2 O3 2.309(18) . ?
Na2 O5 2.365(17) 1_545 ?
Na2 O8 2.468(18) 2_746 ?
Na2 O6 2.44(2) . ?
Na2 C4 3.05(3) . ?
Na2 C20 2.68(3) 2_746 ?
O10 Na1 2.391(17) 2_656 ?
O10 Na4 2.362(17) 1_545 ?
O10 C22 1.23(3) . ?
O1 Na1 2.497(17) 2_657 ?
O1 Na3 2.374(17) 1_546 ?
O1 C1 1.20(3) . ?
O11 Na1 2.337(17) 2_666 ?
O11 C22 1.27(3) . ?
O12 Na4 2.407(17) 2_755 ?
O12 H12A 0.9900 . ?
O12 H12B 0.9900 . ?
O9 Na4 2.36(2) 1_545 ?
O9 Na2 2.412(19) 2_756 ?
O9 C20 1.20(3) . ?
O2 Na1 2.596(17) 2_657 ?
O2 Na1 2.385(18) 1_565 ?
O2 Na3 2.375(18) 1_556 ?
O2 C1 1.30(3) . ?
O4 Na3 2.427(16) 1_556 ?
O4 Na2 2.308(18) 1_565 ?
O4 C4 1.26(3) . ?
O3 Na3 2.421(18) 1_546 ?
O3 C4 1.25(3) . ?
O5 Na2 2.365(17) 1_565 ?
O5 C5 1.26(3) . ?
N2 H2 0.8800 . ?
N2 C19 1.46(3) . ?
N2 C18 1.24(3) . ?
N1 H1 0.8800 . ?
N1 C5 1.32(3) . ?
N1 C3 1.46(3) . ?
C5 C6 1.51(4) . ?
C6 C7 1.37(3) . ?
C6 C11 1.36(3) . ?
O8 Na2 2.468(18) 2_756 ?
O8 C20 1.35(3) . ?
C22 C21 1.51(3) . ?
C3 H3 1.0000 . ?
C3 C2 1.54(3) . ?
C3 C4 1.51(3) . ?
O7 C18 1.30(3) . ?
C19 H19 1.0000 . ?
C19 C21 1.56(4) . ?
C19 C20 1.58(3) . ?
C1 Na1 2.80(3) 2_657 ?
C1 Na3 3.00(3) 1_546 ?
C1 C2 1.57(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C9 C12 1.49(3) . ?
C9 C10 1.37(3) . ?
C9 C8 1.40(3) . ?
C12 C13A 1.29(5) . ?
C12 C17B 1.33(5) . ?
C12 C17A 1.48(5) . ?
C12 C13B 1.48(5) . ?
C15 C18 1.53(3) . ?
C15 C14A 1.34(4) . ?
C15 C16B 1.37(5) . ?
C15 C16A 1.43(5) . ?
C15 C14B 1.43(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.39(3) . ?
C4 Na3 2.89(3) 1_556 ?
C10 H10 0.9500 . ?
C10 C11 1.37(3) . ?
O13 H13 0.8400 . ?
O13 C23 1.38(6) . ?
C8 H8 0.9500 . ?
C11 H11 0.9500 . ?
C20 Na4 3.10(3) 1_545 ?
C20 Na2 2.68(3) 2_756 ?
C13A H13A 0.9500 . ?
C13A C14A 1.45(4) . ?
C13A C17B 1.94(6) . ?
C13A C13B 0.95(6) . ?
C13A C14B 1.71(5) . ?
C14A H14A 0.9500 . ?
C14A C16B 1.99(6) . ?
C14A C13B 1.66(5) . ?
C14A C14B 0.96(5) . ?
C16B H16B 0.9500 . ?
C16B C16A 1.30(6) . ?
C16B C17B 1.43(5) . ?
C16B C17A 1.91(5) . ?
C16A H16A 0.9500 . ?
C16A C17B 1.89(5) . ?
C16A C17A 1.36(5) . ?
C17B H17B 0.9500 . ?
C17B C17A 1.28(6) . ?
C17A H17A 0.9500 . ?
C13B H13B 0.9500 . ?
C13B C14B 1.34(5) . ?
C14B H14B 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

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
Na1 Na1 Na1 96.7(4) 2_647 2_657 ?
Na1 Na1 Na4 120.8(3) 2_647 2_636 ?
Na1 Na1 Na4 123.8(3) 2_657 2_636 ?
Na3 Na1 Na1 120.9(4) 2_636 2_657 ?
Na3 Na1 Na1 59.9(3) 1_546 2_657 ?
Na3 Na1 Na1 58.4(2) 2_636 2_647 ?
Na3 Na1 Na1 66.3(3) 1_546 2_647 ?
Na3 Na1 Na3 124.6(3) 1_546 2_636 ?
Na3 Na1 Na4 169.2(3) 1_546 2_636 ?
Na3 Na1 Na4 63.8(2) 2_636 2_636 ?
O10 Na1 Na1 87.3(4) 2_646 2_657 ?
O10 Na1 Na1 154.2(6) 2_646 2_647 ?
O10 Na1 Na3 135.1(5) 2_646 1_546 ?
O10 Na1 Na3 97.7(5) 2_646 2_636 ?
O10 Na1 Na4 41.1(4) 2_646 2_636 ?
O10 Na1 O1 116.6(7) 2_646 2_647 ?
O10 Na1 O2 78.7(6) 2_646 2_647 ?
O10 Na1 C1 95.7(8) 2_646 2_647 ?
O1 Na1 Na1 81.8(5) 2_647 2_657 ?
O1 Na1 Na1 39.8(4) 2_647 2_647 ?
O1 Na1 Na1 45.1(4) . 2_657 ?
O1 Na1 Na1 109.8(6) . 2_647 ?
O1 Na1 Na3 89.9(4) 2_647 1_546 ?
O1 Na1 Na3 44.2(4) . 1_546 ?
O1 Na1 Na3 163.3(5) . 2_636 ?
O1 Na1 Na3 43.5(4) 2_647 2_636 ?
O1 Na1 Na4 129.4(5) . 2_636 ?
O1 Na1 Na4 100.6(5) 2_647 2_636 ?
O1 Na1 O10 91.1(6) . 2_646 ?
O1 Na1 O1 119.8(5) . 2_647 ?
O1 Na1 O11 153.2(6) . 2_636 ?
O1 Na1 O2 52.3(5) 2_647 2_647 ?
O1 Na1 O2 81.5(6) . 1_545 ?
O1 Na1 O2 87.6(6) . 2_647 ?
O1 Na1 C1 108.9(8) . 2_647 ?
O1 Na1 C1 25.5(7) 2_647 2_647 ?
O11 Na1 Na1 157.1(6) 2_636 2_657 ?
O11 Na1 Na1 86.6(4) 2_636 2_647 ?
O11 Na1 Na3 43.2(4) 2_636 2_636 ?
O11 Na1 Na3 140.1(5) 2_636 1_546 ?
O11 Na1 Na4 39.7(4) 2_636 2_636 ?
O11 Na1 O10 80.4(5) 2_636 2_646 ?
O11 Na1 O1 86.5(6) 2_636 2_647 ?
O11 Na1 O2 95.7(7) 2_636 1_545 ?
O11 Na1 O2 115.2(6) 2_636 2_647 ?
O11 Na1 C1 97.2(7) 2_636 2_647 ?
O2 Na1 Na1 86.9(5) 2_647 2_647 ?
O2 Na1 Na1 47.7(4) 1_545 2_647 ?
O2 Na1 Na1 42.8(4) 2_647 2_657 ?
O2 Na1 Na1 103.3(5) 1_545 2_657 ?
O2 Na1 Na3 93.0(5) 2_647 1_546 ?
O2 Na1 Na3 44.4(4) 1_545 1_546 ?
O2 Na1 Na3 95.7(5) 1_545 2_636 ?
O2 Na1 Na3 80.4(4) 2_647 2_636 ?
O2 Na1 Na4 132.9(6) 1_545 2_636 ?
O2 Na1 Na4 95.4(5) 2_647 2_636 ?
O2 Na1 O10 155.4(7) 1_545 2_646 ?
O2 Na1 O1 87.1(6) 1_545 2_647 ?
O2 Na1 O2 124.0(5) 1_545 2_647 ?
O2 Na1 C1 108.8(8) 1_545 2_647 ?
O2 Na1 C1 27.6(7) 2_647 2_647 ?
C1 Na1 Na1 63.7(8) 2_647 2_647 ?
C1 Na1 Na1 64.6(7) 2_647 2_657 ?
C1 Na1 Na3 96.2(5) 2_647 1_546 ?
C1 Na1 Na3 56.3(7) 2_647 2_636 ?
C1 Na1 Na4 94.4(5) 2_647 2_636 ?
Na1 Na3 Na1 61.7(2) 1_564 2_666 ?
Na1 Na3 Na2 126.3(3) 2_666 1_564 ?
Na1 Na3 Na2 149.3(3) 1_564 1_564 ?
O10 Na3 Na1 87.1(4) . 2_666 ?
O10 Na3 Na1 88.0(5) . 1_564 ?
O10 Na3 Na2 120.2(5) . 1_564 ?
O10 Na3 C22 26.3(7) . . ?
O10 Na3 C1 136.2(7) . 1_564 ?
O10 Na3 C4 87.7(7) . 1_554 ?
O1 Na3 Na1 41.4(4) 1_564 1_564 ?
O1 Na3 Na1 46.4(4) 1_564 2_666 ?
O1 Na3 Na2 118.1(5) 1_564 1_564 ?
O1 Na3 O10 120.0(6) 1_564 . ?
O1 Na3 O2 79.3(5) 1_564 1_554 ?
O1 Na3 O4 147.4(6) 1_564 1_554 ?
O1 Na3 O3 86.2(6) 1_564 1_564 ?
O1 Na3 C22 104.6(8) 1_564 . ?
O1 Na3 C1 22.2(6) 1_564 1_564 ?
O1 Na3 C4 133.8(7) 1_564 1_554 ?
O11 Na3 Na1 88.8(4) . 1_564 ?
O11 Na3 Na1 42.5(4) . 2_666 ?
O11 Na3 Na2 117.0(5) . 1_564 ?
O11 Na3 O10 53.4(5) . . ?
O11 Na3 O1 88.7(6) . 1_564 ?
O11 Na3 O2 117.2(6) . 1_554 ?
O11 Na3 O4 121.8(6) . 1_554 ?
O11 Na3 O3 93.9(6) . 1_564 ?
O11 Na3 C22 27.2(7) . . ?
O11 Na3 C1 91.4(7) . 1_564 ?
O11 Na3 C4 135.4(7) . 1_554 ?
O2 Na3 Na1 105.3(5) 1_554 2_666 ?
O2 Na3 Na1 44.6(4) 1_554 1_564 ?
O2 Na3 Na2 123.0(5) 1_554 1_564 ?
O2 Na3 O10 80.7(6) 1_554 . ?
O2 Na3 O4 94.5(6) 1_554 1_554 ?
O2 Na3 O3 145.0(6) 1_554 1_564 ?
O2 Na3 C22 98.2(8) 1_554 . ?
O2 Na3 C1 97.6(7) 1_554 1_564 ?
O2 Na3 C4 69.1(8) 1_554 1_554 ?
O4 Na3 Na1 138.8(5) 1_554 1_564 ?
O4 Na3 Na1 159.2(5) 1_554 2_666 ?
O4 Na3 Na2 40.6(4) 1_554 1_564 ?
O4 Na3 O10 89.9(6) 1_554 . ?
O4 Na3 C22 107.9(7) 1_554 . ?
O4 Na3 C1 133.6(7) 1_554 1_564 ?
O4 Na3 C4 25.5(6) 1_554 1_554 ?
O3 Na3 Na1 86.4(5) 1_564 2_666 ?
O3 Na3 Na1 127.6(5) 1_564 1_564 ?
O3 Na3 Na2 40.6(4) 1_564 1_564 ?
O3 Na3 O10 133.6(6) 1_564 . ?
O3 Na3 O4 80.9(6) 1_564 1_554 ?
O3 Na3 C22 116.4(8) 1_564 . ?
O3 Na3 C1 64.1(8) 1_564 1_564 ?
O3 Na3 C4 100.7(7) 1_564 1_554 ?
C22 Na3 Na1 86.8(5) . 1_564 ?
C22 Na3 Na1 63.5(7) . 2_666 ?
C22 Na3 Na2 123.9(6) . 1_564 ?
C22 Na3 C1 114.3(9) . 1_564 ?
C22 Na3 C4 112.3(9) . 1_554 ?
C1 Na3 Na1 63.5(6) 1_564 1_564 ?
C1 Na3 Na1 50.8(5) 1_564 2_666 ?
C1 Na3 Na2 97.5(6) 1_564 1_564 ?
C4 Na3 Na1 172.9(7) 1_554 2_666 ?
C4 Na3 Na1 113.3(7) 1_554 1_564 ?
C4 Na3 Na2 60.7(7) 1_554 1_564 ?
C4 Na3 C1 132.9(7) 1_554 1_564 ?
Na1 Na4 Na3 56.5(2) 2_666 . ?
Na1 Na4 Na3 58.1(2) 2_666 1_565 ?
Na1 Na4 Na4 139.5(3) 2_666 2_745 ?
Na1 Na4 Na4 136.4(3) 2_666 2_755 ?
Na3 Na4 Na3 83.5(2) . 1_565 ?
Na3 Na4 Na4 85.2(2) . 2_745 ?
Na3 Na4 Na4 134.6(4) . 2_755 ?
Na4 Na4 Na3 136.8(3) 2_745 1_565 ?
Na4 Na4 Na3 79.83(19) 2_755 1_565 ?
Na4 Na4 Na4 79.0(3) 2_755 2_745 ?
O10 Na4 Na1 41.7(4) 1_565 2_666 ?
O10 Na4 Na3 32.8(4) 1_565 1_565 ?
O10 Na4 Na3 91.6(5) 1_565 . ?
O10 Na4 Na4 96.4(4) 1_565 2_755 ?
O10 Na4 Na4 169.5(6) 1_565 2_745 ?
O10 Na4 O12 160.6(7) 1_565 2_745 ?
O10 Na4 C20 75.5(7) 1_565 1_565 ?
O11 Na4 Na1 40.2(4) . 2_666 ?
O11 Na4 Na3 94.5(4) . 1_565 ?
O11 Na4 Na3 38.1(4) . . ?
O11 Na4 Na4 101.8(4) . 2_745 ?
O11 Na4 Na4 171.9(6) . 2_755 ?
O11 Na4 O10 81.5(5) . 1_565 ?
O11 Na4 O12 142.8(6) . . ?
O11 Na4 O12 89.3(6) . 2_745 ?
O11 Na4 O9 114.6(7) . 1_565 ?
O11 Na4 C20 94.7(7) . 1_565 ?
O12 Na4 Na1 128.6(5) 2_745 2_666 ?
O12 Na4 Na1 132.3(5) . 2_666 ?
O12 Na4 Na3 91.5(5) 2_745 . ?
O12 Na4 Na3 166.4(5) 2_745 1_565 ?
O12 Na4 Na3 77.9(4) . 1_565 ?
O12 Na4 Na3 104.6(5) . . ?
O12 Na4 Na4 30.5(4) . 2_755 ?
O12 Na4 Na4 29.8(3) 2_745 2_745 ?
O12 Na4 Na4 65.0(5) . 2_745 ?
O12 Na4 Na4 95.0(5) 2_745 2_755 ?
O12 Na4 O10 106.4(6) . 1_565 ?
O12 Na4 O12 91.3(5) . 2_745 ?
O12 Na4 C20 122.6(7) . 1_565 ?
O12 Na4 C20 88.4(7) 2_745 1_565 ?
O9 Na4 Na1 104.2(5) 1_565 2_666 ?
O9 Na4 Na3 152.8(6) 1_565 . ?
O9 Na4 Na3 103.0(6) 1_565 1_565 ?
O9 Na4 Na4 105.9(6) 1_565 2_745 ?
O9 Na4 Na4 72.6(5) 1_565 2_755 ?
O9 Na4 O10 81.4(7) 1_565 1_565 ?
O9 Na4 O12 102.6(7) 1_565 . ?
O9 Na4 O12 87.1(6) 1_565 2_745 ?
O9 Na4 C20 20.0(6) 1_565 1_565 ?
C20 Na4 Na1 87.9(5) 1_565 2_666 ?
C20 Na4 Na3 104.2(6) 1_565 1_565 ?
C20 Na4 Na3 132.8(6) 1_565 . ?
C20 Na4 Na4 113.9(6) 1_565 2_745 ?
C20 Na4 Na4 92.4(6) 1_565 2_755 ?
O9 Na2 Na3 103.1(5) 2_746 1_546 ?
O9 Na2 O8 54.6(6) 2_746 2_746 ?
O9 Na2 O6 83.4(7) 2_746 . ?
O9 Na2 C4 100.9(8) 2_746 . ?
O9 Na2 C20 26.6(6) 2_746 2_746 ?
O4 Na2 Na3 43.2(4) 1_545 1_546 ?
O4 Na2 O9 94.4(7) 1_545 2_746 ?
O4 Na2 O3 85.8(6) 1_545 . ?
O4 Na2 O5 87.6(6) 1_545 1_545 ?
O4 Na2 O8 103.1(7) 1_545 2_746 ?
O4 Na2 O6 175.5(7) 1_545 . ?
O4 Na2 C4 107.1(7) 1_545 . ?
O4 Na2 C20 107.5(7) 1_545 2_746 ?
O3 Na2 Na3 43.0(5) . 1_546 ?
O3 Na2 O9 97.8(7) . 2_746 ?
O3 Na2 O5 95.5(6) . 1_545 ?
O3 Na2 O8 151.1(8) . 2_746 ?
O3 Na2 O6 90.6(7) . . ?
O3 Na2 C4 21.9(6) . . ?
O3 Na2 C20 121.0(9) . 2_746 ?
O5 Na2 Na3 87.4(5) 1_545 1_546 ?
O5 Na2 O9 166.7(7) 1_545 2_746 ?
O5 Na2 O8 112.1(7) 1_545 2_746 ?
O5 Na2 O6 95.4(7) 1_545 . ?
O5 Na2 C4 91.1(7) 1_545 . ?
O5 Na2 C20 140.8(8) 1_545 2_746 ?
O8 Na2 Na3 142.0(6) 2_746 1_546 ?
O8 Na2 C4 142.5(9) 2_746 . ?
O8 Na2 C20 30.1(7) 2_746 2_746 ?
O6 Na2 Na3 133.5(6) . 1_546 ?
O6 Na2 O8 78.9(7) . 2_746 ?
O6 Na2 C4 69.5(8) . . ?
O6 Na2 C20 72.2(8) . 2_746 ?
C4 Na2 Na3 63.9(6) . 1_546 ?
C20 Na2 Na3 128.5(7) 2_746 1_546 ?
C20 Na2 C4 117.0(9) 2_746 . ?
Na1 O10 Na3 100.8(6) 2_656 . ?
Na4 O10 Na1 97.2(6) 1_545 2_656 ?
Na4 O10 Na3 116.7(8) 1_545 . ?
C22 O10 Na1 123.0(16) . 2_656 ?
C22 O10 Na3 88.8(15) . . ?
C22 O10 Na4 128.0(16) . 1_545 ?
Na1 O1 Na1 95.1(6) . 2_657 ?
Na1 O1 Na3 94.4(6) . 1_546 ?
Na3 O1 Na1 90.0(6) 1_546 2_657 ?
C1 O1 Na1 91.3(15) . 2_657 ?
C1 O1 Na1 155.2(16) . . ?
C1 O1 Na3 109.5(15) . 1_546 ?
Na1 O11 Na3 94.2(6) 2_666 . ?
Na4 O11 Na1 100.2(6) . 2_666 ?
Na4 O11 Na3 104.7(7) . . ?
C22 O11 Na1 131.7(16) . 2_666 ?
C22 O11 Na3 94.5(15) . . ?
C22 O11 Na4 123.0(15) . . ?
Na4 O12 Na4 119.7(6) . 2_755 ?
Na4 O12 H12A 107.4 2_755 . ?
Na4 O12 H12A 107.4 . . ?
Na4 O12 H12B 107.4 2_755 . ?
Na4 O12 H12B 107.4 . . ?
H12A O12 H12B 106.9 . . ?
Na4 O9 Na2 132.2(9) 1_545 2_756 ?
C20 O9 Na4 117.6(18) . 1_545 ?
C20 O9 Na2 89.2(16) . 2_756 ?
Na1 O2 Na1 89.5(6) 1_565 2_657 ?
Na3 O2 Na1 98.8(6) 1_556 2_657 ?
Na3 O2 Na1 91.0(6) 1_556 1_565 ?
C1 O2 Na1 134.4(16) . 1_565 ?
C1 O2 Na1 84.8(14) . 2_657 ?
C1 O2 Na3 134.6(17) . 1_556 ?
Na2 O4 Na3 96.2(6) 1_565 1_556 ?
C4 O4 Na3 98.3(16) . 1_556 ?
C4 O4 Na2 132.0(16) . 1_565 ?
Na2 O3 Na3 96.3(7) . 1_546 ?
C4 O3 Na3 143.2(19) . 1_546 ?
C4 O3 Na2 114.5(16) . . ?
C5 O5 Na2 119.1(16) . 1_565 ?
C19 N2 H2 116.7 . . ?
C18 N2 H2 116.7 . . ?
C18 N2 C19 127(2) . . ?
C5 N1 H1 119.3 . . ?
C5 N1 C3 121(2) . . ?
C3 N1 H1 119.3 . . ?
O5 C5 N1 123(2) . . ?
O5 C5 C6 119(3) . . ?
N1 C5 C6 118(3) . . ?
C7 C6 C5 122(3) . . ?
C11 C6 C5 117(3) . . ?
C11 C6 C7 120(2) . . ?
C20 O8 Na2 83.6(14) . 2_756 ?
O10 C22 Na3 64.9(13) . . ?
O10 C22 O11 123(2) . . ?
O10 C22 C21 123(3) . . ?
O11 C22 Na3 58.2(11) . . ?
O11 C22 C21 114(3) . . ?
C21 C22 Na3 170(2) . . ?
N1 C3 H3 107.6 . . ?
N1 C3 C2 109.6(18) . . ?
N1 C3 C4 111.1(18) . . ?
C2 C3 H3 107.6 . . ?
C4 C3 H3 107.6 . . ?
C4 C3 C2 113(2) . . ?
N2 C19 H19 107.8 . . ?
N2 C19 C21 110.5(19) . . ?
N2 C19 C20 113.5(18) . . ?
C21 C19 H19 107.8 . . ?
C21 C19 C20 109(2) . . ?
C20 C19 H19 107.8 . . ?
Na1 C1 Na3 72.9(7) 2_657 1_546 ?
O1 C1 Na1 63.2(13) . 2_657 ?
O1 C1 Na3 48.3(13) . 1_546 ?
O1 C1 O2 128(2) . . ?
O1 C1 C2 120(3) . . ?
O2 C1 Na1 67.6(13) . 2_657 ?
O2 C1 Na3 129.2(16) . 1_546 ?
O2 C1 C2 112(3) . . ?
C2 C1 Na1 160.9(16) . 2_657 ?
C2 C1 Na3 95.2(16) . 1_546 ?
C22 C21 C19 116(2) . . ?
C22 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
C19 C21 H21A 108.4 . . ?
C19 C21 H21B 108.4 . . ?
H21A C21 H21B 107.4 . . ?
C3 C2 C1 108(2) . . ?
C3 C2 H2A 110.1 . . ?
C3 C2 H2B 110.1 . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C10 C9 C12 121(3) . . ?
C10 C9 C8 115(3) . . ?
C8 C9 C12 124(2) . . ?
C13A C12 C9 118(3) . . ?
C13A C12 C17B 95(2) . . ?
C13A C12 C17A 120(2) . . ?
C13A C12 C13B 39(2) . . ?
C17B C12 C9 121(2) . . ?
C17B C12 C17A 54(3) . . ?
C17B C12 C13B 118(2) . . ?
C17A C12 C9 122(2) . . ?
C17A C12 C13B 107(2) . . ?
C13B C12 C9 118(2) . . ?
C14A C15 C18 121(2) . . ?
C14A C15 C16B 94(2) . . ?
C14A C15 C16A 121(2) . . ?
C14A C15 C14B 40(2) . . ?
C16B C15 C18 120(2) . . ?
C16B C15 C16A 55(3) . . ?
C16B C15 C14B 118(2) . . ?
C16A C15 C18 119(2) . . ?
C14B C15 C18 119(2) . . ?
C14B C15 C16A 106(2) . . ?
C6 C7 H7 120.7 . . ?
C6 C7 C8 119(3) . . ?
C8 C7 H7 120.7 . . ?
Na3 C4 Na2 162.8(10) 1_556 . ?
O4 C4 Na3 56.2(14) . 1_556 ?
O4 C4 Na2 115.1(16) . . ?
O4 C4 C3 118(3) . . ?
O3 C4 Na3 126.0(18) . 1_556 ?
O3 C4 Na2 43.5(12) . . ?
O3 C4 O4 125(2) . . ?
O3 C4 C3 118(3) . . ?
C3 C4 Na3 87.5(16) . 1_556 ?
C3 C4 Na2 109.3(18) . . ?
N2 C18 O7 123(3) . . ?
N2 C18 C15 121(3) . . ?
O7 C18 C15 115(2) . . ?
C9 C10 H10 118.1 . . ?
C11 C10 C9 124(3) . . ?
C11 C10 H10 118.1 . . ?
C23 O13 H13 109.5 . . ?
C9 C8 H8 118.5 . . ?
C7 C8 C9 123(3) . . ?
C7 C8 H8 118.5 . . ?
C6 C11 C10 120(3) . . ?
C6 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
Na2 C20 Na4 97.7(9) 2_756 1_545 ?
O9 C20 Na4 42.3(14) . 1_545 ?
O9 C20 Na2 64.2(14) . 2_756 ?
O9 C20 O8 122(2) . . ?
O9 C20 C19 120(2) . . ?
O8 C20 Na4 122.9(17) . 1_545 ?
O8 C20 Na2 66.2(13) . 2_756 ?
O8 C20 C19 116(2) . . ?
C19 C20 Na4 95.0(14) . 1_545 ?
C19 C20 Na2 162.5(18) . 2_756 ?
C12 C13A H13A 119.0 . . ?
C12 C13A C14A 122(3) . . ?
C12 C13A C17B 43.2(18) . . ?
C12 C13A C14B 107(3) . . ?
C14A C13A H13A 119.0 . . ?
C14A C13A C17B 91.0(19) . . ?
C14A C13A C14B 34.1(17) . . ?
C17B C13A H13A 137.1 . . ?
C13B C13A C12 81(4) . . ?
C13B C13A H13A 104.2 . . ?
C13B C13A C14A 85(3) . . ?
C13B C13A C17B 109(4) . . ?
C13B C13A C14B 51(3) . . ?
C14B C13A H13A 123.8 . . ?
C14B C13A C17B 98(2) . . ?
C15 C14A C13A 119(3) . . ?
C15 C14A H14A 120.7 . . ?
C15 C14A C16B 43.6(17) . . ?
C15 C14A C13B 106(2) . . ?
C13A C14A H14A 120.7 . . ?
C13A C14A C16B 88.3(19) . . ?
C13A C14A C13B 35(2) . . ?
C16B C14A H14A 137.5 . . ?
C13B C14A H14A 122.3 . . ?
C13B C14A C16B 99(2) . . ?
C14B C14A C15 75(4) . . ?
C14B C14A C13A 88(2) . . ?
C14B C14A H14A 106.8 . . ?
C14B C14A C16B 104(4) . . ?
C14B C14A C13B 53(3) . . ?
C15 C16B C14A 42.2(16) . . ?
C15 C16B H16B 120.8 . . ?
C15 C16B C17B 118(3) . . ?
C15 C16B C17A 94(2) . . ?
C14A C16B H16B 136.6 . . ?
C16A C16B C15 65(3) . . ?
C16A C16B C14A 92(2) . . ?
C16A C16B H16B 117.5 . . ?
C16A C16B C17B 87(3) . . ?
C16A C16B C17A 45(2) . . ?
C17B C16B C14A 90(2) . . ?
C17B C16B H16B 120.8 . . ?
C17B C16B C17A 42(3) . . ?
C17A C16B C14A 92.4(16) . . ?
C17A C16B H16B 131.0 . . ?
C15 C16A H16A 119.5 . . ?
C15 C16A C17B 92(2) . . ?
C16B C16A C15 60(3) . . ?
C16B C16A H16A 118.5 . . ?
C16B C16A C17B 49(2) . . ?
C16B C16A C17A 92(2) . . ?
C17B C16A H16A 135.6 . . ?
C17A C16A C15 121(3) . . ?
C17A C16A H16A 119.5 . . ?
C17A C16A C17B 42.8(19) . . ?
C12 C17B C13A 41.7(17) . . ?
C12 C17B C16B 121(3) . . ?
C12 C17B C16A 96(3) . . ?
C12 C17B H17B 119.3 . . ?
C13A C17B H17B 138.3 . . ?
C16B C17B C13A 91(2) . . ?
C16B C17B C16A 44(3) . . ?
C16B C17B H17B 119.3 . . ?
C16A C17B C13A 92.3(17) . . ?
C16A C17B H17B 129.3 . . ?
C17A C17B C12 69(3) . . ?
C17A C17B C13A 95(3) . . ?
C17A C17B C16B 89(3) . . ?
C17A C17B C16A 46(2) . . ?
C17A C17B H17B 112.4 . . ?
C12 C17A C16B 90(2) . . ?
C12 C17A H17A 121.3 . . ?
C16B C17A H17A 135.2 . . ?
C16A C17A C12 117(3) . . ?
C16A C17A C16B 43.1(18) . . ?
C16A C17A H17A 121.3 . . ?
C17B C17A C12 57(3) . . ?
C17B C17A C16B 48(2) . . ?
C17B C17A C16A 91(2) . . ?
C17B C17A H17A 119.9 . . ?
C12 C13B C14A 99(2) . . ?
C12 C13B H13B 120.8 . . ?
C13A C13B C12 60(4) . . ?
C13A C13B C14A 60(3) . . ?
C13A C13B H13B 113.8 . . ?
C13A C13B C14B 95(4) . . ?
C14A C13B H13B 129.8 . . ?
C14B C13B C12 118(3) . . ?
C14B C13B C14A 35(2) . . ?
C14B C13B H13B 120.8 . . ?
C15 C14B C13A 99(2) . . ?
C15 C14B H14B 119.6 . . ?
C13A C14B H14B 133.0 . . ?
C14A C14B C15 65(4) . . ?
C14A C14B C13A 58(3) . . ?
C14A C14B C13B 91(4) . . ?
C14A C14B H14B 114.2 . . ?
C13B C14B C15 121(3) . . ?
C13B C14B C13A 34(3) . . ?
C13B C14B H14B 119.6 . . ?
O13 C23 H23A 109.5 . . ?
O13 C23 H23B 109.5 . . ?
O13 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

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 O10 C22 Na3 -102.1(13) 2_656 . . . ?
Na1 O10 C22 O11 -108(2) 2_656 . . . ?
Na1 O10 C22 C21 70(3) 2_656 . . . ?
Na1 O1 C1 Na1 105(4) . . . 2_657 ?
Na1 O1 C1 Na3 -164(5) . . . 1_546 ?
Na1 O1 C1 Na3 90.5(9) 2_657 . . 1_546 ?
Na1 O1 C1 O2 83(5) . . . . ?
Na1 O1 C1 O2 -22(3) 2_657 . . . ?
Na1 O1 C1 C2 -96(4) . . . . ?
Na1 O1 C1 C2 158.6(19) 2_657 . . . ?
Na1 O11 C22 Na3 99.8(16) 2_666 . . . ?
Na1 O11 C22 O10 106(3) 2_666 . . . ?
Na1 O11 C22 C21 -72(3) 2_666 . . . ?
Na1 O2 C1 Na1 -84.1(18) 1_565 . . 2_657 ?
Na1 O2 C1 Na3 -125.8(17) 1_565 . . 1_546 ?
Na1 O2 C1 Na3 -42(2) 2_657 . . 1_546 ?
Na1 O2 C1 O1 -63(3) 1_565 . . . ?
Na1 O2 C1 O1 21(3) 2_657 . . . ?
Na1 O2 C1 C2 117(2) 1_565 . . . ?
Na1 O2 C1 C2 -159.4(18) 2_657 . . . ?
Na1 C1 C2 C3 -42(8) 2_657 . . . ?
Na3 O10 C22 O11 -6(2) . . . . ?
Na3 O10 C22 C21 172(2) . . . . ?
Na3 O1 C1 Na1 -90.5(9) 1_546 . . 2_657 ?
Na3 O1 C1 O2 -112(2) 1_546 . . . ?
Na3 O1 C1 C2 68(2) 1_546 . . . ?
Na3 O11 C22 O10 6(2) . . . . ?
Na3 O11 C22 C21 -172.0(17) . . . . ?
Na3 O2 C1 Na1 97.3(18) 1_556 . . 2_657 ?
Na3 O2 C1 Na3 56(3) 1_556 . . 1_546 ?
Na3 O2 C1 O1 118(3) 1_556 . . . ?
Na3 O2 C1 C2 -62(3) 1_556 . . . ?
Na3 O4 C4 Na2 -163.0(10) 1_556 . . . ?
Na3 O4 C4 O3 -113(3) 1_556 . . . ?
Na3 O4 C4 C3 66(2) 1_556 . . . ?
Na3 O3 C4 Na3 54(4) 1_546 . . 1_556 ?
Na3 O3 C4 Na2 -144(3) 1_546 . . . ?
Na3 O3 C4 O4 124(3) 1_546 . . . ?
Na3 O3 C4 C3 -55(4) 1_546 . . . ?
Na3 C22 C21 C19 140(11) . . . . ?
Na3 C1 C2 C3 -92(2) 1_546 . . . ?
Na4 O10 C22 Na3 123.6(17) 1_545 . . . ?
Na4 O10 C22 O11 118(2) 1_545 . . . ?
Na4 O10 C22 C21 -64(3) 1_545 . . . ?
Na4 O11 C22 Na3 -110.8(15) . . . . ?
Na4 O11 C22 O10 -105(2) . . . . ?
Na4 O11 C22 C21 77(2) . . . . ?
Na4 O9 C20 Na2 138.8(17) 1_545 . . 2_756 ?
Na4 O9 C20 O8 105(2) 1_545 . . . ?
Na4 O9 C20 C19 -60(3) 1_545 . . . ?
Na2 O9 C20 Na4 -138.8(16) 2_756 . . 1_545 ?
Na2 O9 C20 O8 -34(3) 2_756 . . . ?
Na2 O9 C20 C19 161(2) 2_756 . . . ?
Na2 O4 C4 Na3 -106.1(18) 1_565 . . 1_556 ?
Na2 O4 C4 Na2 91(2) 1_565 . . . ?
Na2 O4 C4 O3 140(2) 1_565 . . . ?
Na2 O4 C4 C3 -40(3) 1_565 . . . ?
Na2 O3 C4 Na3 -161.8(12) . . . 1_556 ?
Na2 O3 C4 O4 -91(3) . . . . ?
Na2 O3 C4 C3 90(2) . . . . ?
Na2 O5 C5 N1 77(3) 1_565 . . . ?
Na2 O5 C5 C6 -107(2) 1_565 . . . ?
Na2 O8 C20 Na4 83.6(16) 2_756 . . 1_545 ?
Na2 O8 C20 O9 33(3) 2_756 . . . ?
Na2 O8 C20 C19 -161(2) 2_756 . . . ?
O10 C22 C21 C19 3(3) . . . . ?
O1 C1 C2 C3 -136(2) . . . . ?
O11 C22 C21 C19 -179(2) . . . . ?
O2 C1 C2 C3 45(3) . . . . ?
O5 C5 C6 C7 -156(2) . . . . ?
O5 C5 C6 C11 22(4) . . . . ?
N2 C19 C21 C22 -152.7(19) . . . . ?
N2 C19 C20 Na4 159.0(19) . . . 1_545 ?
N2 C19 C20 Na2 -65(7) . . . 2_756 ?
N2 C19 C20 O9 -165(3) . . . . ?
N2 C19 C20 O8 28(3) . . . . ?
N1 C5 C6 C7 21(4) . . . . ?
N1 C5 C6 C11 -162(2) . . . . ?
N1 C3 C2 C1 173(2) . . . . ?
N1 C3 C4 Na3 138.3(18) . . . 1_556 ?
N1 C3 C4 Na2 -45(3) . . . . ?
N1 C3 C4 O4 89(3) . . . . ?
N1 C3 C4 O3 -92(3) . . . . ?
C5 N1 C3 C2 149(2) . . . . ?
C5 N1 C3 C4 -85(3) . . . . ?
C5 C6 C7 C8 179(2) . . . . ?
C5 C6 C11 C10 179(2) . . . . ?
C6 C7 C8 C9 1(4) . . . . ?
C3 N1 C5 O5 -7(4) . . . . ?
C3 N1 C5 C6 177(2) . . . . ?
C19 N2 C18 O7 -5(4) . . . . ?
C19 N2 C18 C15 -177(2) . . . . ?
C21 C19 C20 Na4 -77.2(17) . . . 1_545 ?
C21 C19 C20 Na2 59(7) . . . 2_756 ?
C21 C19 C20 O9 -41(3) . . . . ?
C21 C19 C20 O8 152(2) . . . . ?
C2 C3 C4 Na3 -97.9(19) . . . 1_556 ?
C2 C3 C4 Na2 79(2) . . . . ?
C2 C3 C4 O4 -147(2) . . . . ?
C2 C3 C4 O3 32(3) . . . . ?
C9 C12 C13A C14A -180(2) . . . . ?
C9 C12 C13A C17B 129(3) . . . . ?
C9 C12 C13A C13B -101(3) . . . . ?
C9 C12 C13A C14B -146(3) . . . . ?
C9 C12 C17B C13A -127(4) . . . . ?
C9 C12 C17B C16B -176(4) . . . . ?
C9 C12 C17B C16A 146(3) . . . . ?
C9 C12 C17B C17A 109(3) . . . . ?
C9 C12 C17A C16B -146(3) . . . . ?
C9 C12 C17A C16A 180(2) . . . . ?
C9 C12 C17A C17B -108(3) . . . . ?
C9 C12 C13B C13A 101(3) . . . . ?
C9 C12 C13B C14A 148(3) . . . . ?
C9 C12 C13B C14B 179(4) . . . . ?
C9 C10 C11 C6 2(4) . . . . ?
C12 C9 C10 C11 -179(2) . . . . ?
C12 C9 C8 C7 178(2) . . . . ?
C12 C13A C14A C15 -0.1(5) . . . . ?
C12 C13A C14A C16B -32.8(17) . . . . ?
C12 C13A C14A C13B 76(4) . . . . ?
C12 C13A C14A C14B 72(4) . . . . ?
C12 C13A C13B C14A -123(3) . . . . ?
C12 C13A C13B C14B -120(3) . . . . ?
C12 C13A C14B C15 -71(3) . . . . ?
C12 C13A C14B C14A -123(4) . . . . ?
C12 C13A C14B C13B 63(5) . . . . ?
C12 C17B C17A C16B 124(3) . . . . ?
C12 C17B C17A C16A 122(2) . . . . ?
C12 C13B C14B C15 -2(7) . . . . ?
C12 C13B C14B C13A -58(4) . . . . ?
C12 C13B C14B C14A -63(6) . . . . ?
C15 C14A C13B C12 70(3) . . . . ?
C15 C14A C13B C13A 117(4) . . . . ?
C15 C14A C13B C14B -57(4) . . . . ?
C15 C14A C14B C13A 120(2) . . . . ?
C15 C14A C14B C13B 124(3) . . . . ?
C15 C16B C16A C17B -123(3) . . . . ?
C15 C16B C16A C17A -125(2) . . . . ?
C15 C16B C17B C12 -3(7) . . . . ?
C15 C16B C17B C13A -33(5) . . . . ?
C15 C16B C17B C16A 59(4) . . . . ?
C15 C16B C17B C17A 61(5) . . . . ?
C15 C16A C17B C12 84(3) . . . . ?
C15 C16A C17B C13A 42(2) . . . . ?
C15 C16A C17B C16B -47(3) . . . . ?
C15 C16A C17B C17A 137(3) . . . . ?
C15 C16A C17A C12 -0.1(14) . . . . ?
C15 C16A C17A C16B -56(2) . . . . ?
C15 C16A C17A C17B -53(3) . . . . ?
C7 C6 C11 C10 -3(4) . . . . ?
C4 C3 C2 C1 48(3) . . . . ?
C18 N2 C19 C21 129(3) . . . . ?
C18 N2 C19 C20 -108(3) . . . . ?
C18 C15 C14A C13A 179(2) . . . . ?
C18 C15 C14A C16B -129(3) . . . . ?
C18 C15 C14A C13B 144(3) . . . . ?
C18 C15 C14A C14B 100(3) . . . . ?
C18 C15 C16B C14A 129(3) . . . . ?
C18 C15 C16B C16A -106(3) . . . . ?
C18 C15 C16B C17B -178(4) . . . . ?
C18 C15 C16B C17A -141(3) . . . . ?
C18 C15 C16A C16B 109(3) . . . . ?
C18 C15 C16A C17B 148(3) . . . . ?
C18 C15 C16A C17A -179(2) . . . . ?
C18 C15 C14B C13A -152(3) . . . . ?
C18 C15 C14B C14A -104(3) . . . . ?
C18 C15 C14B C13B -180(4) . . . . ?
C10 C9 C12 C13A -149(2) . . . . ?
C10 C9 C12 C17B -33(5) . . . . ?
C10 C9 C12 C17A 32(3) . . . . ?
C10 C9 C12 C13B 167(3) . . . . ?
C10 C9 C8 C7 -1(3) . . . . ?
C8 C9 C12 C13A 32(3) . . . . ?
C8 C9 C12 C17B 148(4) . . . . ?
C8 C9 C12 C17A -147(2) . . . . ?
C8 C9 C12 C13B -12(4) . . . . ?
C8 C9 C10 C11 0(3) . . . . ?
C11 C6 C7 C8 2(4) . . . . ?
C20 C19 C21 C22 82(3) . . . . ?
C13A C12 C17B C16B -49(5) . . . . ?
C13A C12 C17B C16A -87(2) . . . . ?
C13A C12 C17B C17A -124.4(19) . . . . ?
C13A C12 C17A C16B 34.4(16) . . . . ?
C13A C12 C17A C16A 0.1(10) . . . . ?
C13A C12 C17A C17B 72.6(16) . . . . ?
C13A C12 C13B C14A 47(3) . . . . ?
C13A C12 C13B C14B 79(5) . . . . ?
C13A C14A C13B C12 -47(4) . . . . ?
C13A C14A C13B C14B -174(6) . . . . ?
C13A C14A C14B C15 -120(2) . . . . ?
C13A C14A C14B C13B 3(4) . . . . ?
C13A C17B C17A C12 -33.4(16) . . . . ?
C13A C17B C17A C16B 91(2) . . . . ?
C13A C17B C17A C16A 89(2) . . . . ?
C13A C13B C14B C15 56(6) . . . . ?
C13A C13B C14B C14A -5(5) . . . . ?
C14A C15 C18 N2 146(2) . . . . ?
C14A C15 C18 O7 -26(3) . . . . ?
C14A C15 C16B C16A 124.8(19) . . . . ?
C14A C15 C16B C17B 53(5) . . . . ?
C14A C15 C16B C17A 89(2) . . . . ?
C14A C15 C16A C16B -72.2(17) . . . . ?
C14A C15 C16A C17B -33.1(18) . . . . ?
C14A C15 C16A C17A -0.1(15) . . . . ?
C14A C15 C14B C13A -48(3) . . . . ?
C14A C15 C14B C13B -75(5) . . . . ?
C14A C13A C13B C12 123(3) . . . . ?
C14A C13A C13B C14B 3(4) . . . . ?
C14A C13A C14B C15 52(4) . . . . ?
C14A C13A C14B C13B -174(7) . . . . ?
C14A C16B C16A C15 33.5(15) . . . . ?
C14A C16B C16A C17B -90(2) . . . . ?
C14A C16B C16A C17A -92(2) . . . . ?
C14A C16B C17B C12 29(5) . . . . ?
C14A C16B C17B C13A -1(2) . . . . ?
C14A C16B C17B C16A 92(2) . . . . ?
C14A C16B C17B C17A 94(3) . . . . ?
C14A C13B C14B C15 61(4) . . . . ?
C14A C13B C14B C13A 5(6) . . . . ?
C16B C15 C18 N2 30(4) . . . . ?
C16B C15 C18 O7 -142(4) . . . . ?
C16B C15 C14A C13A -52(2) . . . . ?
C16B C15 C14A C13B -87(3) . . . . ?
C16B C15 C14A C14B -131(3) . . . . ?
C16B C15 C16A C17B 39(2) . . . . ?
C16B C15 C16A C17A 72.1(17) . . . . ?
C16B C15 C14B C13A 11(4) . . . . ?
C16B C15 C14B C14A 59(4) . . . . ?
C16B C15 C14B C13B -16(6) . . . . ?
C16B C14A C13B C12 26(3) . . . . ?
C16B C14A C13B C13A 73(4) . . . . ?
C16B C14A C13B C14B -101(4) . . . . ?
C16B C14A C14B C15 -32.7(17) . . . . ?
C16B C14A C14B C13A 88(2) . . . . ?
C16B C14A C14B C13B 91(3) . . . . ?
C16B C16A C17B C12 131(4) . . . . ?
C16B C16A C17B C13A 89(3) . . . . ?
C16B C16A C17B C17A -177(5) . . . . ?
C16B C16A C17A C12 56(2) . . . . ?
C16B C16A C17A C17B 2(3) . . . . ?
C16B C17B C17A C12 -124(3) . . . . ?
C16B C17B C17A C16A -2(3) . . . . ?
C16A C15 C18 N2 -34(3) . . . . ?
C16A C15 C18 O7 153(2) . . . . ?
C16A C15 C14A C13A 0.1(11) . . . . ?
C16A C15 C14A C16B 52(2) . . . . ?
C16A C15 C14A C13B -35(2) . . . . ?
C16A C15 C14A C14B -79(2) . . . . ?
C16A C15 C16B C14A -124.8(19) . . . . ?
C16A C15 C16B C17B -72(4) . . . . ?
C16A C15 C16B C17A -36(2) . . . . ?
C16A C15 C14B C13A 71(3) . . . . ?
C16A C15 C14B C14A 118(2) . . . . ?
C16A C15 C14B C13B 43(5) . . . . ?
C16A C16B C17B C12 -62(5) . . . . ?
C16A C16B C17B C13A -92(3) . . . . ?
C16A C16B C17B C17A 2(3) . . . . ?
C16A C17B C17A C12 -122(2) . . . . ?
C16A C17B C17A C16B 2(3) . . . . ?
C17B C12 C13A C14A 51(2) . . . . ?
C17B C12 C13A C13B 129(3) . . . . ?
C17B C12 C13A C14B 85(3) . . . . ?
C17B C12 C17A C16B -38(2) . . . . ?
C17B C12 C17A C16A -72.4(17) . . . . ?
C17B C12 C13B C13A -61(4) . . . . ?
C17B C12 C13B C14A -13(5) . . . . ?
C17B C12 C13B C14B 18(7) . . . . ?
C17B C13A C14A C15 32.0(18) . . . . ?
C17B C13A C14A C16B -1(2) . . . . ?
C17B C13A C14A C13B 109(4) . . . . ?
C17B C13A C14A C14B 104(4) . . . . ?
C17B C13A C13B C12 33.9(19) . . . . ?
C17B C13A C13B C14A -89(2) . . . . ?
C17B C13A C13B C14B -86(4) . . . . ?
C17B C13A C14B C15 -27(3) . . . . ?
C17B C13A C14B C14A -79(4) . . . . ?
C17B C13A C14B C13B 107(5) . . . . ?
C17B C16B C16A C15 123(3) . . . . ?
C17B C16B C16A C17A -2(3) . . . . ?
C17B C16A C17A C12 53(2) . . . . ?
C17B C16A C17A C16B -2(3) . . . . ?
C17A C12 C13A C14A -0.1(5) . . . . ?
C17A C12 C13A C17B -51(2) . . . . ?
C17A C12 C13A C13B 79(2) . . . . ?
C17A C12 C13A C14B 33.7(17) . . . . ?
C17A C12 C17B C13A 124.4(19) . . . . ?
C17A C12 C17B C16B 76(4) . . . . ?
C17A C12 C17B C16A 38(2) . . . . ?
C17A C12 C13B C13A -118(2) . . . . ?
C17A C12 C13B C14A -71(3) . . . . ?
C17A C12 C13B C14B -39(5) . . . . ?
C17A C16B C16A C15 125(2) . . . . ?
C17A C16B C16A C17B 2(3) . . . . ?
C17A C16B C17B C12 -65(4) . . . . ?
C17A C16B C17B C13A -95(3) . . . . ?
C17A C16B C17B C16A -2(3) . . . . ?
C17A C16A C17B C12 -53(3) . . . . ?
C17A C16A C17B C13A -94(3) . . . . ?
C17A C16A C17B C16B 177(5) . . . . ?
C13B C12 C13A C14A -78.6(19) . . . . ?
C13B C12 C13A C17B -129(3) . . . . ?
C13B C12 C13A C14B -45(2) . . . . ?
C13B C12 C17B C13A 34(3) . . . . ?
C13B C12 C17B C16B -15(7) . . . . ?
C13B C12 C17B C16A -53(4) . . . . ?
C13B C12 C17B C17A -91(4) . . . . ?
C13B C12 C17A C16B 75(2) . . . . ?
C13B C12 C17A C16A 40(2) . . . . ?
C13B C12 C17A C17B 113(3) . . . . ?
C13B C13A C14A C15 -77(4) . . . . ?
C13B C13A C14A C16B -109(4) . . . . ?
C13B C13A C14A C14B -5(5) . . . . ?
C13B C13A C14B C15 -134(5) . . . . ?
C13B C13A C14B C14A 174(7) . . . . ?
C13B C14A C14B C15 -124(3) . . . . ?
C13B C14A C14B C13A -3(4) . . . . ?
C14B C15 C18 N2 -167(3) . . . . ?
C14B C15 C18 O7 21(4) . . . . ?
C14B C15 C14A C13A 79.1(19) . . . . ?
C14B C15 C14A C16B 131(3) . . . . ?
C14B C15 C14A C13B 44(2) . . . . ?
C14B C15 C16B C14A -34(3) . . . . ?
C14B C15 C16B C16A 91(3) . . . . ?
C14B C15 C16B C17B 19(6) . . . . ?
C14B C15 C16B C17A 55(4) . . . . ?
C14B C15 C16A C16B -114(3) . . . . ?
C14B C15 C16A C17B -75(3) . . . . ?
C14B C15 C16A C17A -42(2) . . . . ?
C14B C13A C14A C15 -72(4) . . . . ?
C14B C13A C14A C16B -105(4) . . . . ?
C14B C13A C14A C13B 5(5) . . . . ?
C14B C13A C13B C12 120(3) . . . . ?
C14B C13A C13B C14A -3(4) . . . . ?
C14B C14A C13B C12 127(5) . . . . ?
C14B C14A C13B C13A 174(6) . . . . ?

####################################################################### 
# 
# 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_MOF-706_sc
_database_code_depnum_ccdc_archive 'CCDC 1420347'
_audit_update_record             
;
2015-08-24 deposited with the CCDC.
2015-09-30 downloaded from the CCDC.
;
_audit_creation_date             2015-08-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            'MOF-706 after supercritical CO2'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22.25 H19.25 N2 Na4 O11.5'
_chemical_formula_sum            'C22.25 H19.25 N2 Na4 O11.50'
_chemical_formula_weight         590.61
_chemical_absolute_configuration rm
_chemical_melting_point          ?
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)'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.9807(16)
_cell_length_b                   5.2345(6)
_cell_length_c                   21.796(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.274(10)
_cell_angle_gamma                90
_cell_volume                     1349.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.982
_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_description       Needle
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.03330
_diffrn_radiation_type           synchrotron
_diffrn_source                   
;
Advanced Light Source, station 11.3.1
;
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.958
_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_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2 Bruker-AXS, Madison WI'
_computing_cell_refinement       'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_structure_solution    'SHELXT 2014/4 Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2013)'
_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'
_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_coef       .
_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_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.1176
_refine_ls_restrained_S_all      1.231
_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
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². All non-hydrogen atoms were 
 refined anisotropically. 
 Hydrogen atoms were placed geometrically on the carbon atoms and refined
 with a riding model.
 See _olex2_refinement_description for further details.
;
_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)
;
# start Validation Reply Form
_vrf_THETM01_MOF-706_sc          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal size was only sufficient for 1.1 A resolution data,
even with synchrotron radiation.
;
_vrf_STRVA01_MOF-706_sc          
;
PROBLEM: Flack parameter is too small
RESPONSE: The low resolution, combined with light atoms and short wavelength
means the resolution cannot be determined from crystallographic methods. 
The chirality of the organic linker is known from other methods.
;
_vrf_PLAT027_MOF-706_sc          
;
PROBLEM: _diffrn_reflns_theta_full (too) Low ............      28.177 Degree
RESPONSE: The crystal size was only sufficient for 1.1 A resolution data,
even with synchrotron radiation.
;
_vrf_PLAT089_MOF-706_sc          
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       3.47 Note  
RESPONSE: The crystal size was only sufficient for 1.1 A resolution data,
even with synchrotron radiation.
;
_vrf_REFNR01_MOF-706_sc          
;
PROBLEM: Ratio of reflections to parameters is < 6 for a
RESPONSE: This is a result of the limited data resolution for this crystal.
;
_vrf_PLAT340_MOF-706_sc          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0380 Ang.  
RESPONSE: This is a result of the limited data resolution for this crystal.
;
_vrf_PLAT242_MOF-706_sc          
;
PROBLEM: Low       Ueq as Compared to Neighbors for .....        C22 Check 
RESPONSE: The low Ueq of C22 is likely a result of disorder in the oxygen
positions on thecarboxylate moiety: the capping species on the octahedral sodium
atom isprobably a mixture of water and methanol, and is partially occupied 
resultingin some positional disorder of the adjacent species such as the 
carboxylate.
;
# end Validation Reply Form

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
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


_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 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_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
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_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 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) . . . . ?

