#------------------------------------------------------------------------------
#$Date: 2019-11-28 19:20:22 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244398 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/88/7238832.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_7238832
loop_
_publ_author_name
'Goswami, Pramod Kumar'
'Singh, Monika'
'Thaimattam, Ram'
'Ramanan, Arunachalam'
_publ_section_title
;
 Extending the supramolecular synthon concept in flexible
 polyaminocarboxylate based coordination polymers
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9787
_journal_paper_doi               10.1039/c3ce41067f
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C15 H13 Cl N6 Na4 O14'
_chemical_formula_sum            'C15 H13 Cl N6 Na4 O14'
_chemical_formula_weight         628.72
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXTL-NT2000 ver.6.12'
_cell_angle_alpha                108.323(4)
_cell_angle_beta                 108.209(4)
_cell_angle_gamma                93.566(4)
_cell_formula_units_Z            2
_cell_length_a                   10.559(3)
_cell_length_b                   10.857(3)
_cell_length_c                   11.426(3)
_cell_measurement_reflns_used    3636
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.28
_cell_volume                     1162.3(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11032
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.484
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.177
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         4106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0930
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0713P)²+6.2171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2139
_refine_ls_wR_factor_ref         0.2179
_reflns_number_gt                3760
_reflns_number_total             4106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41067f.txt
_cod_data_source_block           solid1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1162.4(5)
_cod_database_code               7238832
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cl1 Cl 0.10685(16) 0.51981(17) 0.31107(18) 0.0399(5) Uani 1 1 d .
Na1 Na 0.3319(2) 0.4486(2) 0.4590(2) 0.0232(5) Uani 1 1 d .
Na2 Na 0.0000 0.5000 0.5000 0.0350(8) Uani 1 2 d S
Na3 Na 0.0176(2) 0.2492(2) 0.2566(2) 0.0284(6) Uani 1 1 d .
Na4 Na 0.2122(3) 0.0126(3) 0.3421(3) 0.0486(8) Uani 1 1 d .
Na5 Na 0.0000 0.0000 0.0000 0.0258(7) Uani 1 2 d S
O1 O 0.1983(4) 0.1477(4) 0.1899(4) 0.0317(10) Uani 1 1 d .
O2 O 0.3868(4) 0.2944(4) 0.2849(4) 0.0243(9) Uani 1 1 d .
O3 O -0.1461(5) -0.0162(4) 0.3310(4) 0.0319(10) Uani 1 1 d .
O4 O 0.1884(5) 0.1504(4) 0.5429(4) 0.0378(11) Uani 1 1 d .
O5 O 0.1542(4) 0.3266(4) 0.4893(4) 0.0335(10) Uani 1 1 d .
O6 O 0.7712(4) 0.1728(4) 0.8279(4) 0.0340(10) Uani 1 1 d .
O7 O 0.9140(4) 0.2002(4) 1.0271(4) 0.0334(10) Uani 1 1 d .
O8 O 0.6108(5) 0.2511(4) 0.6684(4) 0.0387(12) Uani 1 1 d .
H8 H 0.6696 0.2471 0.7332 0.058 Uiso 1 1 calc R
O9 O 0.5273(4) 0.4070(4) 0.6014(4) 0.0289(10) Uani 1 1 d .
O10 O -0.0443(5) 0.0081(4) 0.1966(4) 0.0346(11) Uani 1 1 d .
O11 O 0.1663(4) 0.6817(4) 0.6652(4) 0.0304(10) Uani 1 1 d .
O12 O 0.3656(4) 0.6356(4) 0.6570(4) 0.0310(10) Uani 1 1 d .
O13 O 0.4499(7) 0.0778(7) 0.4210(6) 0.082(2) Uani 1 1 d .
O14 O 0.1751(7) -0.1567(6) 0.4412(6) 0.0680(17) Uani 1 1 d .
N1 N -0.2185(4) -0.2852(4) 0.1958(4) 0.0190(10) Uani 1 1 d .
N2 N 0.4029(4) 0.7234(4) 0.9738(4) 0.0185(10) Uani 1 1 d .
N3 N 0.6422(4) 0.7871(4) 1.0422(4) 0.0163(9) Uani 1 1 d .
N4 N 0.4487(4) 0.3493(4) 0.8658(4) 0.0191(10) Uani 1 1 d .
N5 N 0.6815(5) 0.4047(4) 0.9296(4) 0.0194(10) Uani 1 1 d .
N6 N 0.4965(4) 0.8528(4) 0.8865(4) 0.0171(9) Uani 1 1 d .
C1 C -0.0986(5) -0.0624(6) 0.2383(5) 0.0225(12) Uani 1 1 d .
C2 C 0.8349(5) 0.2416(6) 0.9498(5) 0.0219(12) Uani 1 1 d .
C3 C 0.1788(5) 0.2713(6) 0.5712(6) 0.0228(12) Uani 1 1 d .
C4 C -0.1083(5) -0.2113(6) 0.1831(5) 0.0207(12) Uani 1 1 d .
H4A H -0.1191 -0.2375 0.0907 0.025 Uiso 1 1 calc R
H4B H -0.0239 -0.2340 0.2282 0.025 Uiso 1 1 calc R
C5 C 0.2901(5) 0.7132(5) 0.7031(5) 0.0194(11) Uani 1 1 d .
C6 C 0.3593(5) 0.8479(5) 0.8016(5) 0.0214(12) Uani 1 1 d .
H6A H 0.3624 0.9079 0.7546 0.026 Uiso 1 1 calc R
H6B H 0.3054 0.8789 0.8562 0.026 Uiso 1 1 calc R
C7 C 0.6526(5) 0.7168(5) 1.1214(5) 0.0160(11) Uani 1 1 d .
C8 C 0.6142(5) 0.9132(5) 0.8731(5) 0.0188(11) Uani 1 1 d .
H8A H 0.6796 0.9613 0.9604 0.023 Uiso 1 1 calc R
H8B H 0.5876 0.9767 0.8305 0.023 Uiso 1 1 calc R
C9 C 0.5139(5) 0.7853(5) 0.9704(5) 0.0169(11) Uani 1 1 d .
C10 C 0.1951(6) 0.3528(6) 0.7107(5) 0.0225(12) Uani 1 1 d .
H14A H 0.2702 0.4252 0.7429 0.027 Uiso 1 1 calc R
H14B H 0.1141 0.3908 0.7090 0.027 Uiso 1 1 calc R
C11 C 0.3166(5) 0.1830(5) 0.2051(5) 0.0175(11) Uani 1 1 d .
C12 C 0.5913(6) 0.3707(6) 0.6901(6) 0.0245(13) Uani 1 1 d .
C13 C 0.6525(6) 0.4679(6) 0.8315(5) 0.0229(12) Uani 1 1 d .
H22A H 0.7359 0.5200 0.8416 0.027 Uiso 1 1 calc R
H22B H 0.5903 0.5277 0.8477 0.027 Uiso 1 1 calc R
C14 C 0.8132(6) 0.3837(6) 0.9975(6) 0.0245(12) Uani 1 1 d .
H40A H 0.8271 0.4108 1.0906 0.029 Uiso 1 1 calc R
H40B H 0.8811 0.4398 0.9873 0.029 Uiso 1 1 calc R
C15 C 0.5712(5) 0.3413(5) 0.9414(5) 0.0157(11) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 Cl1 Na2 84.47(7) . .
Na1 Cl1 Na3 77.20(8) . .
Na2 Cl1 Na3 71.54(6) . .
O9 Na1 O5 101.48(17) . .
O9 Na1 O2 84.89(15) . .
O5 Na1 O2 105.79(16) . .
O9 Na1 O12 81.06(16) . .
O5 Na1 O12 92.93(16) . .
O2 Na1 O12 158.52(16) . .
O9 Na1 O9 91.33(15) . 2_666
O5 Na1 O9 167.08(17) . 2_666
O2 Na1 O9 76.77(15) . 2_666
O12 Na1 O9 87.35(16) . 2_666
O9 Na1 Cl1 174.61(15) . .
O5 Na1 Cl1 79.41(13) . .
O2 Na1 Cl1 100.03(12) . .
O12 Na1 Cl1 93.60(13) . .
O9 Na1 Cl1 87.68(12) 2_666 .
O9 Na1 Na1 47.12(11) . 2_666
O5 Na1 Na1 148.57(16) . 2_666
O2 Na1 Na1 76.71(12) . 2_666
O12 Na1 Na1 81.82(12) . 2_666
O9 Na1 Na1 44.20(10) 2_666 2_666
Cl1 Na1 Na1 131.65(11) . 2_666
O11 Na2 O11 180.00(19) 2_566 .
O11 Na2 O5 97.33(14) 2_566 2_566
O11 Na2 O5 82.67(14) . 2_566
O11 Na2 O5 82.67(14) 2_566 .
O11 Na2 O5 97.33(14) . .
O5 Na2 O5 180.000(1) 2_566 .
O11 Na2 Cl1 90.88(11) 2_566 2_566
O11 Na2 Cl1 89.12(11) . 2_566
O5 Na2 Cl1 76.42(10) 2_566 2_566
O5 Na2 Cl1 103.58(10) . 2_566
O11 Na2 Cl1 89.12(11) 2_566 .
O11 Na2 Cl1 90.88(11) . .
O5 Na2 Cl1 103.58(10) 2_566 .
O5 Na2 Cl1 76.42(10) . .
Cl1 Na2 Cl1 180.0 2_566 .
O11 Na2 Na3 132.15(10) 2_566 2_566
O11 Na2 Na3 47.85(10) . 2_566
O5 Na2 Na3 47.10(10) 2_566 2_566
O5 Na2 Na3 132.90(10) . 2_566
Cl1 Na2 Na3 54.94(6) 2_566 2_566
Cl1 Na2 Na3 125.06(6) . 2_566
O11 Na2 Na1 72.95(10) 2_566 2_566
O11 Na2 Na1 107.05(10) . 2_566
O5 Na2 Na1 39.76(10) 2_566 2_566
O5 Na2 Na1 140.24(10) . 2_566
Cl1 Na2 Na1 47.51(5) 2_566 2_566
Cl1 Na2 Na1 132.49(5) . 2_566
Na3 Na2 Na1 59.33(5) 2_566 2_566
O7 Na3 O5 169.70(19) 1_454 .
O7 Na3 O11 101.46(17) 1_454 2_566
O5 Na3 O11 84.33(16) . 2_566
O7 Na3 O1 82.58(16) 1_454 .
O5 Na3 O1 93.07(17) . .
O11 Na3 O1 170.30(19) 2_566 .
O7 Na3 O10 83.49(16) 1_454 .
O5 Na3 O10 104.20(17) . .
O11 Na3 O10 98.84(16) 2_566 .
O1 Na3 O10 72.70(15) . .
O7 Na3 Cl1 94.13(14) 1_454 .
O5 Na3 Cl1 77.56(12) . .
O11 Na3 Cl1 86.83(13) 2_566 .
O1 Na3 Cl1 101.76(13) . .
O10 Na3 Cl1 174.17(14) . .
O13 Na4 O6 89.5(2) . 2_656
O13 Na4 O4 93.9(2) . .
O6 Na4 O4 162.6(2) 2_656 .
O13 Na4 O14 104.3(3) . .
O6 Na4 O14 83.30(19) 2_656 .
O4 Na4 O14 79.35(19) . .
O13 Na4 O1 87.6(2) . .
O6 Na4 O1 88.45(17) 2_656 .
O4 Na4 O1 108.68(18) . .
O14 Na4 O1 165.4(2) . .
O13 Na4 O10 155.1(2) . .
O6 Na4 O10 91.08(17) 2_656 .
O4 Na4 O10 92.89(18) . .
O14 Na4 O10 100.5(2) . .
O1 Na4 O10 67.50(14) . .
O7 Na5 O7 180.0(2) 1_454 2_656
O7 Na5 O10 84.79(15) 1_454 .
O7 Na5 O10 95.21(15) 2_656 .
O7 Na5 O10 95.21(15) 1_454 2
O7 Na5 O10 84.79(15) 2_656 2
O10 Na5 O10 180.0(3) . 2
O7 Na5 O1 81.87(14) 1_454 .
O7 Na5 O1 98.13(14) 2_656 .
O10 Na5 O1 73.31(15) . .
O10 Na5 O1 106.69(15) 2 .
O7 Na5 O1 98.13(14) 1_454 2
O7 Na5 O1 81.87(14) 2_656 2
O10 Na5 O1 106.69(15) . 2
O10 Na5 O1 73.31(15) 2 2
O1 Na5 O1 180.0(3) . 2
O7 Na5 Na3 133.31(11) 1_454 2
O7 Na5 Na3 46.69(11) 2_656 2
O10 Na5 Na3 130.84(11) . 2
O10 Na5 Na3 49.16(11) 2 2
O1 Na5 Na3 131.31(10) . 2
O1 Na5 Na3 48.69(10) 2 2
O7 Na5 Na4 73.19(11) 1_454 2
O7 Na5 Na4 106.81(11) 2_656 2
O10 Na5 Na4 135.40(12) . 2
O10 Na5 Na4 44.60(12) 2 2
O1 Na5 Na4 137.66(12) . 2
O1 Na5 Na4 42.34(12) 2 2
Na3 Na5 Na4 60.23(6) 2 2
C11 O1 Na3 137.1(4) . .
C11 O1 Na5 134.0(4) . .
Na3 O1 Na5 81.88(13) . .
C11 O1 Na4 104.3(3) . .
Na3 O1 Na4 90.04(16) . .
Na5 O1 Na4 97.07(16) . .
C11 O2 Na1 126.9(3) . .
C3 O4 Na4 125.2(4) . .
C3 O5 Na1 121.7(4) . .
C3 O5 Na3 132.2(4) . .
Na1 O5 Na3 92.56(16) . .
C3 O5 Na2 120.3(4) . .
Na1 O5 Na2 97.28(16) . .
Na3 O5 Na2 82.30(14) . .
C2 O6 Na4 140.2(4) . 2_656
C2 O7 Na3 139.9(4) . 1_656
C2 O7 Na5 132.9(4) . 1_656
Na3 O7 Na5 86.47(14) 1_656 1_656
C12 O8 H8 109.5 . .
C12 O9 Na1 156.0(4) . .
C12 O9 Na1 114.3(4) . 2_666
Na1 O9 Na1 88.67(15) . 2_666
C1 O10 Na5 140.0(4) . .
C1 O10 Na3 134.8(4) . .
Na5 O10 Na3 83.39(14) . .
C1 O10 Na4 96.6(4) . .
Na5 O10 Na4 96.36(16) . .
Na3 O10 Na4 87.44(16) . .
C5 O11 Na2 136.0(4) . .
C5 O11 Na3 137.5(4) . 2_566
Na2 O11 Na3 85.77(14) . 2_566
C5 O12 Na1 136.0(3) . .
C7 N1 C4 117.6(4) 1_444 .
C7 N1 C10 120.6(4) 1_444 2_556
C4 N1 C10 121.7(4) . 2_556
C9 N2 C15 113.6(4) . 2_667
C7 N3 C9 113.6(4) . .
C7 N4 C15 113.8(4) 2_667 .
C15 N5 C14 117.4(4) . .
C15 N5 C13 116.6(4) . .
C14 N5 C13 125.0(5) . .
C9 N6 C8 118.9(4) . .
C9 N6 C6 118.5(4) . .
C8 N6 C6 122.2(4) . .
O10 C1 O3 122.7(5) . .
O10 C1 C4 119.9(5) . .
O3 C1 C4 117.4(5) . .
O7 C2 O6 123.7(5) . .
O7 C2 C14 119.4(5) . .
O6 C2 C14 116.9(5) . .
O5 C3 O4 123.2(5) . .
O5 C3 C10 117.4(5) . .
O4 C3 C10 119.4(5) . .
N1 C4 C1 114.0(4) . .
N1 C4 H4A 108.8 . .
C1 C4 H4A 108.8 . .
N1 C4 H4B 108.8 . .
C1 C4 H4B 108.8 . .
H4A C4 H4B 107.6 . .
O11 C5 O12 122.4(5) . .
O11 C5 C6 120.2(5) . .
O12 C5 C6 117.3(5) . .
N6 C6 C5 114.2(4) . .
N6 C6 H6A 108.7 . .
C5 C6 H6A 108.7 . .
N6 C6 H6B 108.7 . .
C5 C6 H6B 108.7 . .
H6A C6 H6B 107.6 . .
N4 C7 N3 126.5(5) 2_667 .
N4 C7 N1 117.8(5) 2_667 1_666
N3 C7 N1 115.7(5) . 1_666
N6 C8 C11 114.8(4) . 2_666
N6 C8 H8A 108.6 . .
C11 C8 H8A 108.6 2_666 .
N6 C8 H8B 108.6 . .
C11 C8 H8B 108.6 2_666 .
H8A C8 H8B 107.5 . .
N2 C9 N3 126.1(5) . .
N2 C9 N6 117.3(5) . .
N3 C9 N6 116.6(5) . .
N1 C10 C3 116.7(5) 2_556 .
N1 C10 H14A 108.1 2_556 .
C3 C10 H14A 108.1 . .
N1 C10 H14B 108.1 2_556 .
C3 C10 H14B 108.1 . .
H14A C10 H14B 107.3 . .
O1 C11 O2 123.7(5) . .
O1 C11 C8 118.5(5) . 2_666
O2 C11 C8 117.8(5) . 2_666
O9 C12 O8 121.8(5) . .
O9 C12 C13 120.5(5) . .
O8 C12 C13 117.7(5) . .
N5 C13 C12 113.6(5) . .
N5 C13 H22A 108.9 . .
C12 C13 H22A 108.9 . .
N5 C13 H22B 108.9 . .
C12 C13 H22B 108.9 . .
H22A C13 H22B 107.7 . .
N5 C14 C2 114.4(5) . .
N5 C14 H40A 108.7 . .
C2 C14 H40A 108.7 . .
N5 C14 H40B 108.7 . .
C2 C14 H40B 108.7 . .
H40A C14 H40B 107.6 . .
N4 C15 N2 126.4(5) . 2_667
N4 C15 N5 116.7(5) . .
N2 C15 N5 116.9(4) 2_667 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 Na1 2.764(3) .
Cl1 Na2 2.7863(18) .
Cl1 Na3 2.836(3) .
Na1 O9 2.365(4) .
Na1 O5 2.405(5) .
Na1 O2 2.417(4) .
Na1 O12 2.426(4) .
Na1 O9 2.486(5) 2_666
Na1 Na1 3.391(4) 2_666
Na2 O11 2.386(4) 2_566
Na2 O11 2.386(4) .
Na2 O5 2.563(5) 2_566
Na2 O5 2.563(5) .
Na2 Cl1 2.7863(18) 2_566
Na2 Na3 3.287(2) 2_566
Na2 Na1 3.731(2) 2_566
Na3 O7 2.369(5) 1_454
Na3 O5 2.430(5) .
Na3 O11 2.444(5) 2_566
Na3 O1 2.466(5) .
Na3 O10 2.475(5) .
Na4 O13 2.362(8) .
Na4 O6 2.377(5) 2_656
Na4 O4 2.412(5) .
Na4 O14 2.513(7) .
Na4 O1 2.581(6) .
Na4 O10 2.687(6) .
Na5 O7 2.375(4) 1_454
Na5 O7 2.375(4) 2_656
Na5 O10 2.410(4) .
Na5 O10 2.410(4) 2
Na5 O1 2.494(4) .
Na5 O1 2.494(4) 2
Na5 Na3 3.250(2) 2
Na5 Na4 3.804(3) 2
O1 C11 1.225(7) .
O2 C11 1.271(6) .
O3 C1 1.286(7) .
O4 C3 1.267(7) .
O5 C3 1.235(7) .
O6 C2 1.284(7) .
O6 Na4 2.377(5) 2_656
O7 C2 1.231(7) .
O7 Na3 2.369(5) 1_656
O7 Na5 2.375(4) 1_656
O8 C12 1.286(7) .
O8 H8 0.8200 .
O9 C12 1.222(7) .
O9 Na1 2.486(5) 2_666
O10 C1 1.220(7) .
O11 C5 1.229(7) .
O11 Na3 2.444(5) 2_566
O12 C5 1.300(7) .
N1 C7 1.367(7) 1_444
N1 C4 1.442(7) .
N1 C10 1.446(7) 2_556
N2 C9 1.332(7) .
N2 C15 1.339(7) 2_667
N3 C7 1.340(7) .
N3 C9 1.342(7) .
N4 C7 1.322(7) 2_667
N4 C15 1.338(7) .
N5 C15 1.380(7) .
N5 C14 1.437(7) .
N5 C13 1.455(7) .
N6 C9 1.356(7) .
N6 C8 1.442(7) .
N6 C6 1.457(7) .
C1 C4 1.523(8) .
C2 C14 1.525(8) .
C3 C10 1.509(8) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.502(8) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 N4 1.322(7) 2_667
C7 N1 1.367(7) 1_666
C8 C11 1.530(7) 2_666
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C10 N1 1.446(7) 2_556
C10 H14A 0.9700 .
C10 H14B 0.9700 .
C11 C8 1.530(7) 2_666
C12 C13 1.528(8) .
C13 H22A 0.9700 .
C13 H22B 0.9700 .
C14 H40A 0.9700 .
C14 H40B 0.9700 .
C15 N2 1.339(7) 2_667
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
Na2 Cl1 Na1 O5 33.57(12) . .
Na3 Cl1 Na1 O5 -38.72(13) . .
Na2 Cl1 Na1 O2 137.93(12) . .
Na3 Cl1 Na1 O2 65.64(12) . .
Na2 Cl1 Na1 O12 -58.74(12) . .
Na3 Cl1 Na1 O12 -131.03(13) . .
Na2 Cl1 Na1 O9 -145.94(11) . 2_666
Na3 Cl1 Na1 O9 141.77(12) . 2_666
Na2 Cl1 Na1 Na1 -140.99(14) . 2_666
Na3 Cl1 Na1 Na1 146.71(15) . 2_666
Na1 Cl1 Na2 O11 -114.32(12) . 2_566
Na3 Cl1 Na2 O11 -35.99(11) . 2_566
Na1 Cl1 Na2 O11 65.68(12) . .
Na3 Cl1 Na2 O11 144.01(11) . .
Na1 Cl1 Na2 O5 148.35(11) . 2_566
Na3 Cl1 Na2 O5 -133.32(11) . 2_566
Na1 Cl1 Na2 O5 -31.65(11) . .
Na3 Cl1 Na2 O5 46.68(11) . .
Na1 Cl1 Na2 Na3 101.67(8) . 2_566
Na3 Cl1 Na2 Na3 180.0 . 2_566
Na1 Cl1 Na2 Na1 180.0 . 2_566
Na3 Cl1 Na2 Na1 -101.67(8) . 2_566
Na1 Cl1 Na3 O7 -135.29(14) . 1_454
Na2 Cl1 Na3 O7 136.34(13) . 1_454
Na1 Cl1 Na3 O5 38.56(13) . .
Na2 Cl1 Na3 O5 -49.81(12) . .
Na1 Cl1 Na3 O11 123.44(13) . 2_566
Na2 Cl1 Na3 O11 35.07(11) . 2_566
Na1 Cl1 Na3 O1 -52.02(13) . .
Na2 Cl1 Na3 O1 -140.39(13) . .
O7 Na3 O1 C11 114.3(6) 1_454 .
O5 Na3 O1 C11 -56.3(6) . .
O10 Na3 O1 C11 -160.3(6) . .
Cl1 Na3 O1 C11 21.6(6) . .
O7 Na3 O1 Na5 -37.20(14) 1_454 .
O5 Na3 O1 Na5 152.18(15) . .
O10 Na3 O1 Na5 48.26(14) . .
Cl1 Na3 O1 Na5 -129.89(11) . .
O7 Na3 O1 Na4 -134.33(17) 1_454 .
O5 Na3 O1 Na4 55.05(16) . .
O10 Na3 O1 Na4 -48.87(15) . .
Cl1 Na3 O1 Na4 132.97(12) . .
O7 Na5 O1 C11 -116.0(5) 1_454 .
O7 Na5 O1 C11 64.0(5) 2_656 .
O10 Na5 O1 C11 157.1(5) . .
O10 Na5 O1 C11 -22.9(5) 2 .
Na3 Na5 O1 C11 26.9(6) 2 .
Na4 Na5 O1 C11 -62.2(6) 2 .
O7 Na5 O1 Na3 37.16(15) 1_454 .
O7 Na5 O1 Na3 -142.84(15) 2_656 .
O10 Na5 O1 Na3 -49.80(15) . .
O10 Na5 O1 Na3 130.20(15) 2 .
Na3 Na5 O1 Na3 180.0 2 .
Na4 Na5 O1 Na3 90.97(16) 2 .
O7 Na5 O1 Na4 126.19(17) 1_454 .
O7 Na5 O1 Na4 -53.81(17) 2_656 .
O10 Na5 O1 Na4 39.23(15) . .
O10 Na5 O1 Na4 -140.77(15) 2 .
Na3 Na5 O1 Na4 -90.97(16) 2 .
Na4 Na5 O1 Na4 180.0 2 .
O13 Na4 O1 C11 6.4(4) . .
O6 Na4 O1 C11 -83.2(4) 2_656 .
O4 Na4 O1 C11 99.7(4) . .
O14 Na4 O1 C11 -138.7(8) . .
O10 Na4 O1 C11 -175.0(4) . .
O13 Na4 O1 Na3 -132.8(2) . .
O6 Na4 O1 Na3 137.62(17) 2_656 .
O4 Na4 O1 Na3 -39.5(2) . .
O14 Na4 O1 Na3 82.1(8) . .
O10 Na4 O1 Na3 45.80(14) . .
O13 Na4 O1 Na5 145.4(2) . .
O6 Na4 O1 Na5 55.80(17) 2_656 .
O4 Na4 O1 Na5 -121.29(18) . .
O14 Na4 O1 Na5 0.3(9) . .
O10 Na4 O1 Na5 -36.02(13) . .
O9 Na1 O2 C11 115.7(4) . .
O5 Na1 O2 C11 15.2(5) . .
O12 Na1 O2 C11 164.9(5) . .
O9 Na1 O2 C11 -151.7(4) 2_666 .
Cl1 Na1 O2 C11 -66.5(4) . .
Na1 Na1 O2 C11 162.8(4) 2_666 .
O13 Na4 O4 C3 85.0(5) . .
O6 Na4 O4 C3 -174.0(6) 2_656 .
O14 Na4 O4 C3 -171.2(5) . .
O1 Na4 O4 C3 -3.8(5) . .
O10 Na4 O4 C3 -71.0(5) . .
O9 Na1 O5 C3 4.9(5) . .
O2 Na1 O5 C3 92.8(5) . .
O12 Na1 O5 C3 -76.5(5) . .
O9 Na1 O5 C3 -167.4(7) 2_666 .
Cl1 Na1 O5 C3 -169.6(5) . .
Na1 Na1 O5 C3 2.6(6) 2_666 .
O9 Na1 O5 Na3 -139.95(17) . .
O2 Na1 O5 Na3 -52.08(19) . .
O12 Na1 O5 Na3 138.59(17) . .
O9 Na1 O5 Na3 47.7(8) 2_666 .
Cl1 Na1 O5 Na3 45.46(13) . .
Na1 Na1 O5 Na3 -142.3(2) 2_666 .
O9 Na1 O5 Na2 137.49(15) . .
O2 Na1 O5 Na2 -134.64(15) . .
O12 Na1 O5 Na2 56.02(16) . .
O9 Na1 O5 Na2 -34.9(8) 2_666 .
Cl1 Na1 O5 Na2 -37.10(11) . .
Na1 Na1 O5 Na2 135.1(3) 2_666 .
O7 Na3 O5 C3 -146.3(9) 1_454 .
O11 Na3 O5 C3 89.0(5) 2_566 .
O1 Na3 O5 C3 -81.6(5) . .
O10 Na3 O5 C3 -8.7(6) . .
Cl1 Na3 O5 C3 177.0(5) . .
O7 Na3 O5 Na1 -7.6(11) 1_454 .
O11 Na3 O5 Na1 -132.36(18) 2_566 .
O1 Na3 O5 Na1 57.01(18) . .
O10 Na3 O5 Na1 129.93(16) . .
Cl1 Na3 O5 Na1 -44.36(12) . .
O7 Na3 O5 Na2 89.4(10) 1_454 .
O11 Na3 O5 Na2 -35.35(13) 2_566 .
O1 Na3 O5 Na2 154.01(14) . .
O10 Na3 O5 Na2 -133.07(14) . .
Cl1 Na3 O5 Na2 52.64(8) . .
O11 Na2 O5 C3 -98.4(4) 2_566 .
O11 Na2 O5 C3 81.6(4) . .
Cl1 Na2 O5 C3 -9.3(4) 2_566 .
Cl1 Na2 O5 C3 170.7(4) . .
Na3 Na2 O5 C3 45.1(5) 2_566 .
Na1 Na2 O5 C3 -46.6(5) 2_566 .
O11 Na2 O5 Na1 128.10(17) 2_566 .
O11 Na2 O5 Na1 -51.90(17) . .
Cl1 Na2 O5 Na1 -142.77(11) 2_566 .
Cl1 Na2 O5 Na1 37.23(11) . .
Na3 Na2 O5 Na1 -88.38(16) 2_566 .
Na1 Na2 O5 Na1 180.0 2_566 .
O11 Na2 O5 Na3 36.48(14) 2_566 .
O11 Na2 O5 Na3 -143.52(14) . .
Cl1 Na2 O5 Na3 125.62(10) 2_566 .
Cl1 Na2 O5 Na3 -54.38(10) . .
Na3 Na2 O5 Na3 180.0 2_566 .
Na1 Na2 O5 Na3 88.38(16) 2_566 .
O5 Na1 O9 C12 -14.7(10) . .
O2 Na1 O9 C12 -119.8(10) . .
O12 Na1 O9 C12 76.5(10) . .
O9 Na1 O9 C12 163.6(11) 2_666 .
Na1 Na1 O9 C12 163.6(11) 2_666 .
O5 Na1 O9 Na1 -178.30(17) . 2_666
O2 Na1 O9 Na1 76.59(14) . 2_666
O12 Na1 O9 Na1 -87.11(16) . 2_666
O9 Na1 O9 Na1 0.0 2_666 2_666
O7 Na5 O10 C1 131.3(6) 1_454 .
O7 Na5 O10 C1 -48.7(6) 2_656 .
O1 Na5 O10 C1 -145.6(6) . .
O1 Na5 O10 C1 34.4(6) 2 .
Na3 Na5 O10 C1 -14.9(7) 2 .
Na4 Na5 O10 C1 71.7(7) 2 .
O7 Na5 O10 Na3 -33.74(15) 1_454 .
O7 Na5 O10 Na3 146.26(15) 2_656 .
O1 Na5 O10 Na3 49.32(14) . .
O1 Na5 O10 Na3 -130.68(14) 2 .
Na3 Na5 O10 Na3 180.0 2 .
Na4 Na5 O10 Na3 -93.34(16) 2 .
O7 Na5 O10 Na4 -120.40(17) 1_454 .
O7 Na5 O10 Na4 59.60(17) 2_656 .
O1 Na5 O10 Na4 -37.34(15) . .
O1 Na5 O10 Na4 142.66(15) 2 .
Na3 Na5 O10 Na4 93.34(16) 2 .
Na4 Na5 O10 Na4 180.0 2 .
O7 Na3 O10 C1 -132.6(6) 1_454 .
O5 Na3 O10 C1 54.4(6) . .
O11 Na3 O10 C1 -31.9(6) 2_566 .
O1 Na3 O10 C1 143.2(6) . .
O7 Na3 O10 Na5 33.92(15) 1_454 .
O5 Na3 O10 Na5 -139.10(16) . .
O11 Na3 O10 Na5 134.56(15) 2_566 .
O1 Na3 O10 Na5 -50.31(14) . .
O7 Na3 O10 Na4 130.63(16) 1_454 .
O5 Na3 O10 Na4 -42.39(18) . .
O11 Na3 O10 Na4 -128.73(15) 2_566 .
O1 Na3 O10 Na4 46.41(15) . .
O13 Na4 O10 C1 -177.2(6) . .
O6 Na4 O10 C1 91.6(4) 2_656 .
O4 Na4 O10 C1 -71.5(4) . .
O14 Na4 O10 C1 8.2(4) . .
O1 Na4 O10 C1 179.5(4) . .
O13 Na4 O10 Na5 40.8(6) . .
O6 Na4 O10 Na5 -50.46(18) 2_656 .
O4 Na4 O10 Na5 146.45(17) . .
O14 Na4 O10 Na5 -133.84(18) . .
O1 Na4 O10 Na5 37.42(14) . .
O13 Na4 O10 Na3 -42.3(6) . .
O6 Na4 O10 Na3 -133.52(17) 2_656 .
O4 Na4 O10 Na3 63.40(17) . .
O14 Na4 O10 Na3 143.10(18) . .
O1 Na4 O10 Na3 -45.64(14) . .
O5 Na2 O11 C5 -153.1(6) 2_566 .
O5 Na2 O11 C5 26.9(6) . .
Cl1 Na2 O11 C5 130.4(5) 2_566 .
Cl1 Na2 O11 C5 -49.6(5) . .
Na3 Na2 O11 C5 170.9(6) 2_566 .
Na1 Na2 O11 C5 175.1(5) 2_566 .
O5 Na2 O11 Na3 35.97(14) 2_566 2_566
O5 Na2 O11 Na3 -144.03(14) . 2_566
Cl1 Na2 O11 Na3 -40.45(12) 2_566 2_566
Cl1 Na2 O11 Na3 139.55(12) . 2_566
Na1 Na2 O11 Na3 4.21(15) 2_566 2_566
O9 Na1 O12 C5 -156.5(6) . .
O5 Na1 O12 C5 -55.3(6) . .
O2 Na1 O12 C5 153.8(5) . .
O9 Na1 O12 C5 111.7(5) 2_666 .
Cl1 Na1 O12 C5 24.2(6) . .
Na1 Na1 O12 C5 155.8(6) 2_666 .
Na5 O10 C1 O3 -154.7(4) . .
Na3 O10 C1 O3 4.1(9) . .
Na4 O10 C1 O3 97.1(5) . .
Na5 O10 C1 C4 27.1(9) . .
Na3 O10 C1 C4 -174.1(4) . .
Na4 O10 C1 C4 -81.1(5) . .
Na3 O7 C2 O6 -161.4(4) 1_656 .
Na5 O7 C2 O6 4.8(9) 1_656 .
Na3 O7 C2 C14 20.9(9) 1_656 .
Na5 O7 C2 C14 -172.9(4) 1_656 .
Na4 O6 C2 O7 -22.9(10) 2_656 .
Na4 O6 C2 C14 154.8(5) 2_656 .
Na1 O5 C3 O4 -95.8(6) . .
Na3 O5 C3 O4 33.3(9) . .
Na2 O5 C3 O4 142.0(5) . .
Na1 O5 C3 C10 85.4(6) . .
Na3 O5 C3 C10 -145.5(4) . .
Na2 O5 C3 C10 -36.8(6) . .
Na4 O4 C3 O5 14.5(8) . .
Na4 O4 C3 C10 -166.7(4) . .
C7 N1 C4 C1 68.7(6) 1_444 .
C10 N1 C4 C1 -107.6(6) 2_556 .
O10 C1 C4 N1 -155.1(5) . .
O3 C1 C4 N1 26.6(7) . .
Na2 O11 C5 O12 -5.3(9) . .
Na3 O11 C5 O12 161.2(4) 2_566 .
Na2 O11 C5 C6 171.8(4) . .
Na3 O11 C5 C6 -21.7(8) 2_566 .
Na1 O12 C5 O11 21.7(9) . .
Na1 O12 C5 C6 -155.5(4) . .
C9 N6 C6 C5 -64.5(6) . .
C8 N6 C6 C5 107.9(5) . .
O11 C5 C6 N6 150.1(5) . .
O12 C5 C6 N6 -32.7(7) . .
C9 N3 C7 N4 -0.7(7) . 2_667
C9 N3 C7 N1 179.5(4) . 1_666
C9 N6 C8 C11 74.1(6) . 2_666
C6 N6 C8 C11 -98.2(6) . 2_666
C15 N2 C9 N3 -0.1(7) 2_667 .
C15 N2 C9 N6 179.7(4) 2_667 .
C7 N3 C9 N2 0.9(7) . .
C7 N3 C9 N6 -178.9(4) . .
C8 N6 C9 N2 -175.6(4) . .
C6 N6 C9 N2 -3.0(7) . .
C8 N6 C9 N3 4.2(7) . .
C6 N6 C9 N3 176.8(4) . .
O5 C3 C10 N1 177.6(5) . 2_556
O4 C3 C10 N1 -1.2(8) . 2_556
Na3 O1 C11 O2 10.5(9) . .
Na5 O1 C11 O2 149.4(4) . .
Na4 O1 C11 O2 -95.6(5) . .
Na3 O1 C11 C8 -171.3(4) . 2_666
Na5 O1 C11 C8 -32.4(7) . 2_666
Na4 O1 C11 C8 82.7(5) . 2_666
Na1 O2 C11 O1 13.7(8) . .
Na1 O2 C11 C8 -164.6(3) . 2_666
Na1 O9 C12 O8 90.1(11) . .
Na1 O9 C12 O8 -108.0(6) 2_666 .
Na1 O9 C12 C13 -90.6(10) . .
Na1 O9 C12 C13 71.3(6) 2_666 .
C15 N5 C13 C12 -67.2(6) . .
C14 N5 C13 C12 101.4(6) . .
O9 C12 C13 N5 159.0(5) . .
O8 C12 C13 N5 -21.6(7) . .
C15 N5 C14 C2 63.5(6) . .
C13 N5 C14 C2 -105.1(6) . .
O7 C2 C14 N5 -151.1(5) . .
O6 C2 C14 N5 31.1(7) . .
C7 N4 C15 N2 -1.2(8) 2_667 2_667
C7 N4 C15 N5 178.0(4) 2_667 .
C14 N5 C15 N4 -172.4(5) . .
C13 N5 C15 N4 -2.9(7) . .
C14 N5 C15 N2 6.8(7) . 2_667
C13 N5 C15 N2 176.3(5) . 2_667
