#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/81/7118126.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7118126
loop_
_publ_author_name
'Siman, Peter'
'Trickett, Christopher A.'
'Furukawa, Hiroyasu'
'Yaghi, Omar M.'
_publ_section_title
;
 l-Aspartate links for stable sodium metal-organic frameworks.
;
_journal_issue                   98
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              17463
_journal_page_last               17466
_journal_paper_doi               10.1039/c5cc07578e
_journal_volume                  51
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C17 H18 N2 Na4 O12'
_chemical_formula_sum            'C17 H18 N2 Na4 O12'
_chemical_formula_weight         534.29
_chemical_name_common            'MOF-705 as-synthesized'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-08-18
_audit_creation_method
;
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-08-24 deposited with the CCDC.
2015-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.279(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.8894(4)
_cell_length_b                   5.2299(2)
_cell_length_c                   17.4663(5)
_cell_measurement_temperature    100(2)
_cell_volume                     1077.31(6)
_computing_cell_refinement       'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX2 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_molecular_graphics
;
Bruker SHELXTL Bruker-AXS, Madison WI
Diamond - Crystal and Molecular Structure Visualization
Crystal Impact - Dr. H. Putz & Dr. K. Brandenburg GbR, Kreuzherrenstr. 
102, 53227 Bonn, Germany
http://www.crystalimpact.com/diamond
and local programs
;
_computing_publication_material  'Bruker SHELXTL Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT 2014/4 Bruker-AXS, Madison WI'
_diffrn_ambient_temperature      100(2)
_diffrn_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
_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
_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_density_diffrn    1.647
_exptl_crystal_description       Needle
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_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_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_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0415
_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
_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_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc07578e2.cif
_cod_data_source_block           MOF-705_as
_cod_database_code               7118126
_shelxl_version_number           2014/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.982
_shelx_estimated_absorpt_t_min   0.929
_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)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_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 . . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Na1 Na1 Na1 97.31(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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Na1 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) . .
