#------------------------------------------------------------------------------
#$Date: 2022-06-16 02:03:52 +0300 (Thu, 16 Jun 2022) $
#$Revision: 276060 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/05/7710500.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_7710500
loop_
_publ_author_name
'Razquin-Bobillo, Laura'
'Pajuelo-Corral, Oier'
'Artetxe, Beñat'
'Zabala-Lekuona, Andoni'
'Choquesillo-Lazarte, Duane'
'Rodríguez-Diéguez, Antonio'
'San Sebastian, Eider'
'Cepeda, Javier'
_publ_section_title
;
 Combined experimental and theoretical investigation on the magnetic
 properties derived from the coordination of 6-methyl-2-oxonicotinate to
 3d-metal ions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00838F
_journal_year                    2022
_chemical_formula_moiety         'C28 H38 Co2 N4 Na2 O19, 2(N O3)'
_chemical_formula_sum            'C28 H38 Co2 N6 Na2 O25'
_chemical_formula_weight         1022.48
_chemical_name_systematic
'Poly{[hexaaqua(mu-aqua)bis(mu3-2-hydroxy-6-methyl-1H-pyridine-3-carboxylato-kO:k2O,O':kO')bis(mu-2-hydroxy-6-methyl-1H-pyridine-3-carboxylato-k2O,O':k2O',O'')dicobalt(II)dipotassium] nitrate}'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-04-13
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-05-02 deposited with the CCDC.	2022-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.342(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5130(7)
_cell_length_b                   18.4330(7)
_cell_length_c                   15.8418(7)
_cell_measurement_reflns_used    42213
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.748
_cell_measurement_theta_min      2.210
_cell_volume                     3944.9(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41953
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.579
_diffrn_reflns_theta_min         2.210
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
;
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2096
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.551
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         5039
_refine_ls_number_restraints     194
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0498
_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)+(0.0410P)²+22.8782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1288
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4551
_reflns_number_total             5039
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00838f2.cif
_cod_data_source_block           compound2Co
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               7710500
_shelx_shelxl_version_number     2019/1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N2-O3 = N2-O5
 1.25 with sigma of 0.02
 N2-O4
 1.24 with sigma of 0.02
 N1-O1 = N1-O6
 1.25 with sigma of 0.02
 N1-O2
 1.24 with sigma of 0.02
 Na3A-H4WA \\sim Na3A-H4WB
 with sigma of 0.02
 Na3A-H4WC \\sim Na3A-H4WD
 with sigma of 0.02
 N2-O3 \\sim N2-O4 \\sim N2-O5
 with sigma of 0.02
 O3-O4 \\sim O4-O5 \\sim O5-O3
 with sigma of 0.04
 O1-O2 \\sim O2-O6 \\sim O6-O1
 with sigma of 0.04
 N1-O1 \\sim N1-O2 \\sim N1-O6
 with sigma of 0.001
 N2-O5 \\sim N2A-O5A
 with sigma of 0.02
 O3-O4 \\sim O3A-O4A
 with sigma of 0.04
 O3-O5 \\sim O3A-O5A
 with sigma of 0.04
 N2-O4 \\sim N2A-O4A
 with sigma of 0.02
 O4-O5 \\sim O4A-O5A
 with sigma of 0.04
 N2-O3 \\sim N2A-O3A
 with sigma of 0.02
 H2WA-H2WB \\sim H2WC-H2WD
 with sigma of 0.04
 Co2-H2WB \\sim Co2-H2WD
 with sigma of 0.04
 Co2-H2WA \\sim Co2-H2WC
 with sigma of 0.04
 Co2-O2WA \\sim Co2-O2WB
 with sigma of 0.02
 O2WA-H2WA \\sim O2WB-H2WC
 with sigma of 0.02
 O2WA-H2WB \\sim O2WB-H2WD
 with sigma of 0.02
3. Restrained planarity
 N2, O3, O4, O5
 with sigma of 0.1
 N1, O1, O2, O6
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N2 \\sim O3 \\sim O4 \\sim O5: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
N1 \\sim O1 \\sim O2 \\sim O6: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(O5A) \\sim Ueq, Uanis(N2A) \\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(O3A)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.02
Uanis(O5) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Na3B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 N1, O1, O2, O6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4, N2, O3, O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2A, O4A, O5A, O3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2, O3, O4, O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O2WB)=Sof(H2WC)=Sof(H2WD)=1-FVAR(1)
 Sof(O2WA)=Sof(H2WA)=Sof(H2WB)=FVAR(1)
 Sof(Na3B)=1-FVAR(2)
 Sof(Na3A)=FVAR(2)
 Fixed Sof: H3WA(0.5) H3WB(0.5) O4WA(0.5) H4WA(0.5) H4WB(0.5) O4WB(0.5)
 H4WC(0.5) H4WD(0.5) N2(0.1) O3(0.1) O4(0.1) O5(0.1) N1(0.5) O1(0.5) O2(0.5)
 O6(0.5) N2A(0.4) O4A(0.4) O5A(0.4) O3A(0.4)
7.a Riding coordinates:
 O4WA(H4WA,H4WB), O4WB(H4WC,H4WD)
7.b Rotating group:
 O1W(H1WA,H1WB), O2WA(H2WA,H2WB), O3W(H3WA,H3WB), O2WB(H2WC,H2WD)
7.c Aromatic/amide H refined with riding coordinates:
 N1A(H1A), C4A(H4A), C5A(H5A), N1B(H1B), C4B(H4B), C5B(H5B)
7.d Idealised Me refined as rotating group:
 C61A(H61A,H61B,H61C), C61B(H61D,H61E,H61F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
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
Co1 Co -0.250000 0.250000 0.250000 0.01593(13) Uani 1 2 d S . P A .
Co2 Co -0.500000 0.500000 0.500000 0.01895(13) Uani 1 2 d DS . P A .
Na3B Na -0.4038(6) 0.2828(4) 0.4367(5) 0.021(2) Uani 0.130(4) 1 d . U P . .
Na3A Na -0.33775(11) 0.39417(9) 0.39383(9) 0.0316(4) Uani 0.870(4) 1 d . . P A 3
N1A N -0.03582(16) 0.32689(12) 0.08359(13) 0.0164(4) Uani 1 1 d . . . . .
H1A H -0.031022 0.287521 0.054833 0.020 Uiso 1 1 calc R U . . .
C2A C -0.09648(17) 0.32555(13) 0.15193(15) 0.0146(4) Uani 1 1 d . . . . .
O21A O -0.13542(15) 0.26498(10) 0.16898(12) 0.0213(4) Uani 1 1 d . . . . .
C3A C -0.10801(18) 0.39311(13) 0.19526(15) 0.0147(4) Uani 1 1 d . . . . .
C31A C -0.17714(17) 0.40289(13) 0.26668(15) 0.0143(4) Uani 1 1 d . . . . .
O31A O -0.21741(15) 0.34847(10) 0.30000(12) 0.0214(4) Uani 1 1 d . . . . .
O32A O -0.19262(15) 0.46638(10) 0.29237(12) 0.0215(4) Uani 1 1 d . . . . .
C4A C -0.05265(19) 0.45217(14) 0.16953(17) 0.0193(5) Uani 1 1 d . . . . .
H4A H -0.058790 0.495912 0.198195 0.023 Uiso 1 1 calc R U . . .
C5A C 0.0119(2) 0.44833(14) 0.10224(17) 0.0213(5) Uani 1 1 d . . . . .
H5A H 0.050547 0.488027 0.087991 0.026 Uiso 1 1 calc R U . . .
C6A C 0.01714(19) 0.38477(14) 0.05749(16) 0.0183(5) Uani 1 1 d . . . . .
C61A C 0.0780(2) 0.37519(15) -0.01931(18) 0.0261(6) Uani 1 1 d . . . . .
H61A H 0.116245 0.331446 -0.014015 0.039 Uiso 1 1 calc R U . . .
H61B H 0.121758 0.415877 -0.024823 0.039 Uiso 1 1 calc R U . . .
H61C H 0.035223 0.372082 -0.068390 0.039 Uiso 1 1 calc R U . . .
N1B N -0.66340(16) 0.42410(12) 0.70566(14) 0.0184(4) Uani 1 1 d . . . . .
H1B H -0.694329 0.464066 0.714454 0.022 Uiso 1 1 calc R U . . .
C2B C -0.59918(18) 0.42306(14) 0.63984(16) 0.0171(5) Uani 1 1 d . . . . .
O21B O -0.59187(16) 0.48146(10) 0.59848(13) 0.0258(4) Uani 1 1 d . . . . .
C3B C -0.54982(17) 0.35563(13) 0.62562(15) 0.0148(4) Uani 1 1 d . . . . .
C31B C -0.47761(18) 0.34397(14) 0.55611(15) 0.0166(5) Uani 1 1 d . . . . .
O31B O -0.45081(16) 0.39665(12) 0.51115(14) 0.0294(5) Uani 1 1 d . . . . .
O32B O -0.44440(14) 0.28088(10) 0.54597(12) 0.0203(4) Uani 1 1 d . . . . .
C4B C -0.57030(19) 0.29806(14) 0.67842(17) 0.0190(5) Uani 1 1 d . . . . .
H4B H -0.539721 0.253749 0.668626 0.023 Uiso 1 1 calc R U . . .
C5B C -0.6348(2) 0.30341(15) 0.74573(17) 0.0217(5) Uani 1 1 d . . . . .
H5B H -0.645013 0.264134 0.781319 0.026 Uiso 1 1 calc R U . . .
C6B C -0.68262(19) 0.36805(15) 0.75807(16) 0.0190(5) Uani 1 1 d . . . . .
C61B C -0.7563(2) 0.38103(17) 0.82536(19) 0.0286(6) Uani 1 1 d . . . . .
H61D H -0.740559 0.425495 0.854248 0.043 Uiso 1 1 calc R U . . .
H61E H -0.754118 0.341552 0.864883 0.043 Uiso 1 1 calc R U . . .
H61F H -0.821410 0.384393 0.800175 0.043 Uiso 1 1 calc R U . . .
O1W O -0.34847(16) 0.30462(11) 0.16107(13) 0.0259(4) Uani 1 1 d . . . . .
H1WA H -0.375884 0.273468 0.128478 0.039 Uiso 1 1 d R U . A .
H1WB H -0.314744 0.331050 0.128399 0.039 Uiso 1 1 d R U . . .
O2WA O -0.3941(3) 0.5469(2) 0.5867(3) 0.0337(14) Uani 0.814(16) 1 d D . P A 1
H2WA H -0.345280 0.562544 0.558862 0.051 Uiso 0.814(16) 1 d DR U P A 1
H2WB H -0.369570 0.513517 0.617818 0.051 Uiso 0.814(16) 1 d DR U P A 1
O3W O -0.250000 0.32898(18) 0.500000 0.0307(7) Uani 1 2 d S T P . .
H3WA H -0.194904 0.316179 0.478457 0.046 Uiso 0.5 1 d R U P A .
H3WB H -0.267866 0.283607 0.507785 0.046 Uiso 0.5 1 d R U P . .
O4WA O -0.4569(11) 0.3932(7) 0.2779(8) 0.059(3) Uani 0.5 1 d . . P B -2
H4WA H -0.433826 0.386556 0.229042 0.089 Uiso 0.5 1 d R U P B -2
H4WB H -0.452486 0.351926 0.301602 0.089 Uiso 0.5 1 d R U P B -2
O4WB O -0.4802(13) 0.3752(8) 0.3020(8) 0.071(4) Uani 0.5 1 d . . P C -1
H4WC H -0.536246 0.372986 0.325048 0.106 Uiso 0.5 1 d R U P C -1
H4WD H -0.453996 0.334046 0.311748 0.106 Uiso 0.5 1 d R U P C -1
N2 N -0.7063(17) 0.3105(10) 0.4646(15) 0.025(4) Uani 0.1 1 d D U P D -1
O3 O -0.741(3) 0.3733(12) 0.473(2) 0.020(6) Uani 0.1 1 d D U P D -1
O4 O -0.739(3) 0.2598(9) 0.508(2) 0.026(7) Uani 0.1 1 d D U P D -1
O5 O -0.637(2) 0.3012(16) 0.4142(19) 0.045(6) Uani 0.1 1 d D U P D -1
N1 N -0.2404(8) 0.08085(19) 0.4898(5) 0.0253(12) Uani 0.5 1 d D U P E -1
O1 O -0.2548(14) 0.1447(2) 0.5124(7) 0.040(2) Uani 0.5 1 d D U P E -1
O2 O -0.2708(5) 0.0283(3) 0.5315(4) 0.0574(16) Uani 0.5 1 d D U P E -1
O6 O -0.1961(3) 0.0697(2) 0.4228(3) 0.0328(9) Uani 0.5 1 d D U P E -1
N2A N -0.7360(5) 0.3108(3) 0.4895(5) 0.0217(15) Uani 0.4 1 d D U P F -2
O4A O -0.6772(8) 0.2851(5) 0.4374(6) 0.045(2) Uani 0.4 1 d D U P F -2
O5A O -0.7856(7) 0.2730(5) 0.5391(6) 0.048(2) Uani 0.4 1 d D U P F -2
O3A O -0.743(3) 0.3792(3) 0.494(3) 0.020(3) Uani 0.4 1 d D U P F -2
O2WB O -0.3635(11) 0.5169(13) 0.5585(10) 0.031(5) Uani 0.186(16) 1 d D . P A 2
H2WC H -0.315194 0.490235 0.543625 0.046 Uiso 0.186(16) 1 d DR U P A 2
H2WD H -0.359599 0.517095 0.612454 0.046 Uiso 0.186(16) 1 d DR U P A 2
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'
Co Co 0.3494 0.9721 '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'
H H 0.0000 0.0000 '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
_geom_angle_publ_flag
O21A Co1 O21A 180.0 . 7_455 ?
O21A Co1 O1W 89.52(8) 7_455 7_455 ?
O21A Co1 O1W 89.52(8) . . ?
O21A Co1 O1W 90.48(8) . 7_455 ?
O21A Co1 O1W 90.48(8) 7_455 . ?
O31A Co1 O21A 87.92(7) 7_455 7_455 ?
O31A Co1 O21A 92.08(7) . 7_455 ?
O31A Co1 O21A 92.08(7) 7_455 . ?
O31A Co1 O21A 87.92(7) . . ?
O31A Co1 O31A 180.0 . 7_455 ?
O31A Co1 O1W 87.85(8) 7_455 7_455 ?
O31A Co1 O1W 92.15(8) . 7_455 ?
O31A Co1 O1W 87.85(8) . . ?
O31A Co1 O1W 92.15(8) 7_455 . ?
O1W Co1 O1W 180.0 7_455 . ?
O21B Co2 O21B 180.0 . 5_466 ?
O21B Co2 O2WA 89.25(16) . . ?
O21B Co2 O2WA 90.75(16) 5_466 . ?
O21B Co2 O2WA 89.25(16) 5_466 5_466 ?
O21B Co2 O2WA 90.75(16) . 5_466 ?
O21B Co2 O2WB 76.5(5) . 5_466 ?
O21B Co2 O2WB 76.5(5) 5_466 . ?
O21B Co2 O2WB 103.5(5) 5_466 5_466 ?
O21B Co2 O2WB 103.5(5) . . ?
O31B Co2 O21B 91.14(8) . 5_466 ?
O31B Co2 O21B 88.86(8) 5_466 5_466 ?
O31B Co2 O21B 91.14(8) 5_466 . ?
O31B Co2 O21B 88.86(8) . . ?
O31B Co2 O31B 180.0 5_466 . ?
O31B Co2 O2WA 96.35(15) . . ?
O31B Co2 O2WA 96.36(15) 5_466 5_466 ?
O31B Co2 O2WA 83.64(15) 5_466 . ?
O31B Co2 O2WA 83.65(15) . 5_466 ?
O31B Co2 O2WB 79.3(7) 5_466 5_466 ?
O31B Co2 O2WB 79.3(7) . . ?
O31B Co2 O2WB 100.7(7) . 5_466 ?
O31B Co2 O2WB 100.7(7) 5_466 . ?
O2WA Co2 O2WA 180.0 . 5_466 ?
O2WB Co2 O2WB 180.0 . 5_466 ?
H3WA Na3B H3WB 30.3 2_456 2_456 ?
H3WB Na3B H3WA 22.5 . 2_456 ?
H3WB Na3B H3WB 10.9 . 2_456 ?
H3WB Na3B H4WB 129.7 . . ?
H3WB Na3B H4WD 133.7 . . ?
H4WD Na3B H3WA 130.2 . 2_456 ?
H4WD Na3B H3WB 124.5 . 2_456 ?
C31A Na3A Na3A 97.95(7) . 2_456 ?
C31A Na3A H3WA 117.08(7) . 2_456 ?
O31A Na3A Na3A 97.04(7) . 2_456 ?
O31A Na3A C31A 23.78(6) . . ?
O31A Na3A O32A 48.22(6) . . ?
O31A Na3A O21B 128.61(9) . 5_466 ?
O31A Na3A O31B 158.89(10) . . ?
O31A Na3A H3WA 100.98(17) . 2_456 ?
O32A Na3A Na3A 94.01(6) . 2_456 ?
O32A Na3A C31A 24.58(6) . . ?
O32A Na3A H3WA 127.1(2) . 2_456 ?
O21B Na3A Na3A 100.12(6) 5_466 2_456 ?
O21B Na3A C31A 105.49(8) 5_466 . ?
O21B Na3A O32A 82.41(7) 5_466 . ?
O21B Na3A H3WA 123.3(3) 5_466 2_456 ?
O31B Na3A Na3A 74.51(7) . 2_456 ?
O31B Na3A C31A 171.40(10) . . ?
O31B Na3A O32A 149.60(9) . . ?
O31B Na3A O21B 72.39(7) . 5_466 ?
O31B Na3A H3WA 59.83(10) . 2_456 ?
O3W Na3A Na3A 30.56(8) . 2_456 ?
O3W Na3A C31A 98.41(6) . . ?
O3W Na3A O31A 85.75(7) . . ?
O3W Na3A O32A 107.12(7) . . ?
O3W Na3A O21B 128.33(10) . 5_466 ?
O3W Na3A O31B 77.27(7) . . ?
O3W Na3A H3WA 20.00(18) . 2_456 ?
C2A N1A H1A 117.1 . . ?
C6A N1A H1A 117.1 . . ?
C6A N1A C2A 125.7(2) . . ?
N1A C2A C3A 115.8(2) . . ?
O21A C2A N1A 116.3(2) . . ?
O21A C2A C3A 127.9(2) . . ?
C2A O21A Co1 125.13(16) . . ?
C2A C3A C31A 123.0(2) . . ?
C4A C3A C2A 118.4(2) . . ?
C4A C3A C31A 118.6(2) . . ?
O31A C31A C3A 120.2(2) . . ?
O32A C31A C3A 117.9(2) . . ?
O32A C31A O31A 121.8(2) . . ?
Co1 O31A Na3A 114.56(9) . . ?
C31A O31A Co1 129.83(16) . . ?
C31A O31A Na3A 106.68(16) . . ?
C31A O32A Na3A 82.62(15) . . ?
C3A C4A H4A 118.8 . . ?
C3A C4A C5A 122.4(2) . . ?
C5A C4A H4A 118.8 . . ?
C4A C5A H5A 120.7 . . ?
C6A C5A C4A 118.6(2) . . ?
C6A C5A H5A 120.7 . . ?
N1A C6A C5A 118.7(2) . . ?
N1A C6A C61A 117.4(2) . . ?
C5A C6A C61A 123.9(2) . . ?
C6A C61A H61A 109.5 . . ?
C6A C61A H61B 109.5 . . ?
C6A C61A H61C 109.5 . . ?
H61A C61A H61B 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
C2B N1B H1B 117.0 . . ?
C6B N1B H1B 117.0 . . ?
C6B N1B C2B 126.1(2) . . ?
N1B C2B C3B 115.9(2) . . ?
O21B C2B N1B 116.1(2) . . ?
O21B C2B C3B 128.0(2) . . ?
Co2 O21B Na3A 97.07(8) . 5_466 ?
C2B O21B Co2 126.39(17) . . ?
C2B O21B Na3A 136.44(17) . 5_466 ?
C2B C3B C31B 123.5(2) . . ?
C4B C3B C2B 118.1(2) . . ?
C4B C3B C31B 118.4(2) . . ?
O31B C31B C3B 120.2(2) . . ?
O32B C31B C3B 117.7(2) . . ?
O32B C31B O31B 122.1(2) . . ?
Co2 O31B Na3A 99.31(9) . . ?
C31B O31B Co2 132.48(18) . . ?
C31B O31B Na3A 127.58(18) . . ?
C3B C4B H4B 118.5 . . ?
C3B C4B C5B 123.0(2) . . ?
C5B C4B H4B 118.5 . . ?
C4B C5B H5B 120.8 . . ?
C6B C5B C4B 118.4(2) . . ?
C6B C5B H5B 120.8 . . ?
N1B C6B C5B 118.5(2) . . ?
N1B C6B C61B 117.1(2) . . ?
C5B C6B C61B 124.4(2) . . ?
C6B C61B H61D 109.5 . . ?
C6B C61B H61E 109.5 . . ?
C6B C61B H61F 109.5 . . ?
H61D C61B H61E 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
Co1 O1W H1WA 109.5 . . ?
Co1 O1W H1WB 109.4 . . ?
H1WA O1W H1WB 104.4 . . ?
Co2 O2WA H2WA 108.6 . . ?
Co2 O2WA H2WB 109.0 . . ?
H2WA O2WA H2WB 104.4 . . ?
Na3A O3W H3WA 89.8 2_456 . ?
Na3A O3W H3WA 106.4 . . ?
Na3A O3W H3WB 116.6 . . ?
Na3A O3W H3WB 121.2 2_456 . ?
H3WA O3W H3WA 148.1 . 2_456 ?
H3WA O3W H3WB 92.2 2_456 2_456 ?
H3WA O3W H3WB 92.2 . . ?
H3WA O3W H3WB 56.0 . 2_456 ?
H3WB O3W H3WA 56.0 . 2_456 ?
H3WB O3W H3WB 36.2 . 2_456 ?
H4WA O4WA H4WB 104.4 . . ?
H4WC O4WB H4WD 104.6 . . ?
O4 N2 O3 119.1(19) . . ?
O4 N2 O5 122.0(19) . . ?
O5 N2 O3 118.9(19) . . ?
O1 N1 O2 121.6(6) . . ?
O1 N1 O6 118.8(6) . . ?
O2 N1 O6 119.6(5) . . ?
O4A N2A O5A 124.0(8) . . ?
O4A N2A O3A 117.9(13) . . ?
O5A N2A O3A 118.1(13) . . ?
Co2 O2WB H2WC 118.0 . . ?
Co2 O2WB H2WD 118.9 . . ?
H2WC O2WB H2WD 104.4 . . ?
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
Co1 O21A 2.0527(18) 7_455 ?
Co1 O21A 2.0527(18) . ?
Co1 O31A 2.0248(18) 7_455 ?
Co1 O31A 2.0248(18) . ?
Co1 O1W 2.164(2) . ?
Co1 O1W 2.164(2) 7_455 ?
Co2 O21B 2.0452(19) 5_466 ?
Co2 O21B 2.0451(19) . ?
Co2 O31B 2.024(2) . ?
Co2 O31B 2.024(2) 5_466 ?
Co2 O2WA 2.142(3) 5_466 ?
Co2 O2WA 2.142(3) . ?
Co2 O2WB 2.068(10) 5_466 ?
Co2 O2WB 2.068(10) . ?
Na3B H3WA 1.970(12) 2_456 ?
Na3B H3WB 2.1316 . ?
Na3B H3WB 2.46(4) 2_456 ?
Na3B H4WB 2.5636 . ?
Na3B H4WD 2.2823 . ?
Na3A Na3A 4.070(3) 2_456 ?
Na3A C31A 3.000(3) . ?
Na3A O31A 2.383(2) . ?
Na3A O32A 2.889(2) . ?
Na3A O21B 2.486(2) 5_466 ?
Na3A O31B 2.434(2) . ?
Na3A O3W 2.363(2) . ?
Na3A H3WA 2.51(5) 2_456 ?
Na3A O4WA 2.414(14) . ?
Na3A O4WB 2.411(18) . ?
N1A H1A 0.8600 . ?
N1A C2A 1.373(3) . ?
N1A C6A 1.355(3) . ?
C2A O21A 1.266(3) . ?
C2A C3A 1.432(3) . ?
C3A C31A 1.495(3) . ?
C3A C4A 1.388(3) . ?
C31A O31A 1.263(3) . ?
C31A O32A 1.258(3) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.395(4) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.372(4) . ?
C6A C61A 1.495(3) . ?
C61A H61A 0.9600 . ?
C61A H61B 0.9600 . ?
C61A H61C 0.9600 . ?
N1B H1B 0.8600 . ?
N1B C2B 1.372(3) . ?
N1B C6B 1.354(3) . ?
C2B O21B 1.265(3) . ?
C2B C3B 1.431(3) . ?
C3B C31B 1.504(3) . ?
C3B C4B 1.383(3) . ?
C31B O31B 1.262(3) . ?
C31B O32B 1.258(3) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.396(4) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.372(4) . ?
C6B C61B 1.494(4) . ?
C61B H61D 0.9600 . ?
C61B H61E 0.9600 . ?
C61B H61F 0.9600 . ?
O1W H1WA 0.8512 . ?
O1W H1WB 0.8508 . ?
O2WA H2WA 0.8518 . ?
O2WA H2WB 0.8509 . ?
O3W H3WA 0.86(3) 2_456 ?
O3W H3WA 0.8593 . ?
O3W H3WB 0.8801 . ?
O3W H3WB 0.88(3) 2_456 ?
O4WA H4WA 0.8506 . ?
O4WA H4WB 0.8497 . ?
O4WB H4WC 0.8496 . ?
O4WB H4WD 0.8491 . ?
N2 O3 1.259(12) . ?
N2 O4 1.250(12) . ?
N2 O5 1.259(12) . ?
N1 O1 1.247(3) . ?
N1 O2 1.247(3) . ?
N1 O6 1.247(3) . ?
N2A O4A 1.252(8) . ?
N2A O5A 1.256(8) . ?
N2A O3A 1.267(7) . ?
O2WB H2WC 0.8545 . ?
O2WB H2WD 0.8548 . ?
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
_geom_hbond_publ_flag
N1A H1A O32B 0.86 2.06 2.864(3) 156.4 7_455 yes
N1B H1B O32A 0.86 2.00 2.804(3) 156.4 5_466 yes
O1W H1WA O32B 0.85 1.87 2.716(3) 169.9 8_554 yes
O1W H1WB O1 0.85 2.07 2.857(9) 152.6 8_554 yes
O1W H1WB O6 0.85 2.01 2.744(5) 144.3 7_455 yes
O2WA H2WB O32A 0.85 1.85 2.672(3) 161.5 2_456 yes
O3W H3WA O31B 0.86 2.47 2.995(2) 120.4 2_456 yes
O3W H3WA O32B 0.86 2.04 2.882(2) 167.5 2_456 yes
O4WA H4WA O1W 0.85 2.20 2.893(14) 138.9 . yes
O4WB H4WC O5 0.85 2.38 3.11(3) 143.8 . yes
O4WB H4WD O21A 0.85 2.21 3.048(14) 171.2 7_455 yes
O2WB H2WD O32A 0.85 1.90 2.634(12) 143.7 2_456 yes
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
N1A C2A O21A Co1 -166.60(17) . . . . ?
N1A C2A C3A C31A 175.2(2) . . . . ?
N1A C2A C3A C4A -4.6(3) . . . . ?
C2A N1A C6A C5A 0.5(4) . . . . ?
C2A N1A C6A C61A -179.3(2) . . . . ?
C2A C3A C31A O31A 10.8(4) . . . . ?
C2A C3A C31A O32A -169.9(2) . . . . ?
C2A C3A C4A C5A 1.3(4) . . . . ?
O21A C2A C3A C31A -4.8(4) . . . . ?
O21A C2A C3A C4A 175.4(3) . . . . ?
C3A C2A O21A Co1 13.4(4) . . . . ?
C3A C31A O31A Co1 -26.7(3) . . . . ?
C3A C31A O31A Na3A -171.27(18) . . . . ?
C3A C31A O32A Na3A 173.2(2) . . . . ?
C3A C4A C5A C6A 3.1(4) . . . . ?
C31A C3A C4A C5A -178.5(2) . . . . ?
O31A C31A O32A Na3A -7.5(2) . . . . ?
O32A C31A O31A Co1 153.98(19) . . . . ?
O32A C31A O31A Na3A 9.4(3) . . . . ?
C4A C3A C31A O31A -169.4(2) . . . . ?
C4A C3A C31A O32A 9.9(3) . . . . ?
C4A C5A C6A N1A -4.1(4) . . . . ?
C4A C5A C6A C61A 175.8(3) . . . . ?
C6A N1A C2A O21A -176.1(2) . . . . ?
C6A N1A C2A C3A 3.9(4) . . . . ?
N1B C2B O21B Co2 177.60(17) . . . . ?
N1B C2B O21B Na3A 2.2(4) . . . 5_466 ?
N1B C2B C3B C31B 179.5(2) . . . . ?
N1B C2B C3B C4B -0.1(3) . . . . ?
C2B N1B C6B C5B -0.2(4) . . . . ?
C2B N1B C6B C61B -179.4(3) . . . . ?
C2B C3B C31B O31B 6.3(4) . . . . ?
C2B C3B C31B O32B -174.9(2) . . . . ?
C2B C3B C4B C5B -1.6(4) . . . . ?
O21B C2B C3B C31B 0.5(4) . . . . ?
O21B C2B C3B C4B -179.0(3) . . . . ?
C3B C2B O21B Co2 -3.5(4) . . . . ?
C3B C2B O21B Na3A -178.88(19) . . . 5_466 ?
C3B C31B O31B Co2 -10.1(4) . . . . ?
C3B C31B O31B Na3A -179.06(17) . . . . ?
C3B C4B C5B C6B 2.4(4) . . . . ?
C31B C3B C4B C5B 178.8(2) . . . . ?
O32B C31B O31B Co2 171.2(2) . . . . ?
O32B C31B O31B Na3A 2.2(4) . . . . ?
C4B C3B C31B O31B -174.1(2) . . . . ?
C4B C3B C31B O32B 4.7(3) . . . . ?
C4B C5B C6B N1B -1.5(4) . . . . ?
C4B C5B C6B C61B 177.7(3) . . . . ?
C6B N1B C2B O21B -179.9(3) . . . . ?
C6B N1B C2B C3B 1.0(4) . . . . ?
