#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:18:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179240 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/60/4316091.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_4316091
loop_
_publ_author_name
'Alexander M. Kirillov'
'Jaime A. S. Coelho'
'Marina V. Kirillova'
'M. Fátima C. Guedes da Silva'
'Dmytro S. Nesterov'
'Katrin R. Gruenwald'
'Matti Haukka'
'Armando J. L. Pombeiro'
_publ_section_title
;
 Bringing an "Old" Biological Buffer to Coordination Chemistry: New 1D and
 3D Coordination Polymers with [Cu4(Hbes)4] Cores for Mild
 Hydrocarboxylation of Alkanes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6390
_journal_page_last               6392
_journal_paper_doi               10.1021/ic1007999
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C32 H59 Cu4 N4 O23 S4, (O)3, Na'
_chemical_formula_sum            'C32 H59 Cu4 N4 Na O26 S4'
_chemical_formula_weight         1321.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.396(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6049(12)
_cell_length_b                   21.0872(11)
_cell_length_c                   14.0954(9)
_cell_measurement_reflns_used    6191
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.49
_cell_volume                     4864.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19293
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    1.997
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.423
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5001
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0496P)²+69.4624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1549
_reflns_number_gt                3821
_reflns_number_total             5001
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1007999_si_002_3.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4316091
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.45767(4) 0.13708(3) 0.12515(5) 0.0265(2) Uani 1 1 d . . .
N1 N 0.4384(3) 0.2201(3) 0.0380(4) 0.0320(11) Uani 1 1 d . . .
S1 S 0.60727(13) 0.33224(11) 0.01539(18) 0.0628(6) Uani 1 1 d D . .
O1 O 0.3539(3) 0.1039(3) -0.0393(4) 0.0432(11) Uani 1 1 d . . .
C1 C 0.3736(4) 0.2104(4) -0.0752(5) 0.0481(18) Uani 1 1 d . . .
H1A H 0.3999 0.1975 -0.1189 0.058 Uiso 1 1 calc R . .
H1B H 0.3460 0.2515 -0.1039 0.058 Uiso 1 1 calc R . .
O1W O 0.0318(7) 0.0705(6) 0.2370(10) 0.079(4) Uani 0.50 1 d P . .
Cu2 Cu 0.33963(4) 0.13053(3) 0.24675(5) 0.02565(19) Uani 1 1 d . B .
N2 N 0.2886(3) 0.0776(3) 0.3172(4) 0.0445(14) Uani 1 1 d D . .
S2 S 0.19847(10) 0.06834(8) 0.04858(13) 0.0358(4) Uani 1 1 d D . .
C2 C 0.3109(4) 0.1627(4) -0.0897(6) 0.0483(18) Uani 1 1 d . . .
H2A H 0.2784 0.1773 -0.0551 0.058 Uiso 1 1 calc R . .
H2B H 0.2735 0.1557 -0.1673 0.058 Uiso 1 1 calc R . .
O2 O 0.3982(2) 0.17795(19) 0.1898(3) 0.0270(8) Uani 1 1 d . . .
C3 C 0.4136(4) 0.2672(3) 0.0963(5) 0.0343(14) Uani 1 1 d . . .
H3A H 0.3818 0.3017 0.0462 0.041 Uiso 1 1 calc R B .
H3B H 0.4631 0.2861 0.1561 0.041 Uiso 1 1 calc R . .
O3A O 0.5921(8) 0.3939(5) -0.0360(10) 0.065(4) Uiso 0.55(2) 1 d PD . 1
O5A O 0.6548(6) 0.3310(6) 0.1276(6) 0.052(3) Uiso 0.55(2) 1 d PD . 1
O4A O 0.6325(9) 0.2814(5) -0.0364(12) 0.075(4) Uiso 0.55(2) 1 d PD . 1
O3B O 0.6032(8) 0.3833(5) -0.0542(9) 0.045(4) Uiso 0.45(2) 1 d PD . 2
O5B O 0.6378(8) 0.3583(7) 0.1294(7) 0.047(4) Uiso 0.45(2) 1 d PD . 2
O4B O 0.6636(7) 0.2833(4) 0.0245(12) 0.047(4) Uiso 0.45(2) 1 d PD . 2
C4 C 0.3625(4) 0.2363(3) 0.1411(5) 0.0319(13) Uani 1 1 d . B .
H4A H 0.3593 0.2646 0.1950 0.038 Uiso 1 1 calc R . .
H4B H 0.3063 0.2290 0.0822 0.038 Uiso 1 1 calc R . .
C5 C 0.5145(4) 0.2425(3) 0.0382(5) 0.0392(16) Uani 1 1 d . . .
H5A H 0.5319 0.2098 0.0030 0.047 Uiso 1 1 calc R . .
H5B H 0.5580 0.2460 0.1140 0.047 Uiso 1 1 calc R . .
C6 C 0.5080(4) 0.3051(4) -0.0171(5) 0.0454(18) Uani 1 1 d . . .
H6A H 0.4805 0.3366 0.0068 0.055 Uiso 1 1 calc R . .
H6B H 0.4750 0.2999 -0.0962 0.055 Uiso 1 1 calc R . .
O6 O 0.4415(2) 0.11416(19) 0.3726(3) 0.0286(9) Uani 1 1 d . . .
O7 O 0.2736(3) 0.2120(2) 0.2892(4) 0.0398(11) Uani 1 1 d . . .
H7 H 0.2989 0.2419 0.3313 0.12(5) Uiso 1 1 calc R A 1
C8A C 0.4355(4) 0.0749(4) 0.4480(7) 0.061(3) Uani 0.646(13) 1 d PD B 1
H8AA H 0.4368 0.1009 0.5073 0.073 Uiso 0.646(13) 1 calc PR B 1
H8AB H 0.4826 0.0454 0.4791 0.073 Uiso 0.646(13) 1 calc PR B 1
C10A C 0.2250(5) 0.1810(5) 0.3259(7) 0.065(3) Uani 0.646(13) 1 d PD B 1
H10A H 0.1710 0.1714 0.2639 0.078 Uiso 0.646(13) 1 calc PR B 1
H10B H 0.2164 0.2093 0.3756 0.078 Uiso 0.646(13) 1 calc PR B 1
O8A O 0.1121(5) 0.0774(5) 0.0034(10) 0.059(3) Uani 0.646(13) 1 d P B 1
O9A O 0.2277(10) 0.0448(8) -0.0193(12) 0.071(4) Uani 0.646(13) 1 d P B 1
C7A C 0.3602(4) 0.0391(4) 0.3972(8) 0.034(2) Uiso 0.646(13) 1 d PD B 1
H7AA H 0.3477 0.0229 0.4536 0.041 Uiso 0.646(13) 1 calc PR B 1
H7AB H 0.3678 0.0021 0.3597 0.041 Uiso 0.646(13) 1 calc PR B 1
C9A C 0.2651(7) 0.1199(6) 0.3838(9) 0.061(4) Uani 0.646(13) 1 d PD B 1
H9AA H 0.3145 0.1303 0.4522 0.073 Uiso 0.646(13) 1 calc PR B 1
H9AB H 0.2269 0.0968 0.4019 0.073 Uiso 0.646(13) 1 calc PR B 1
C11A C 0.2201(7) 0.0346(7) 0.2514(10) 0.064(4) Uiso 0.646(13) 1 d PD B 1
H11A H 0.1675 0.0572 0.2262 0.076 Uiso 0.646(13) 1 calc PR B 1
H11B H 0.2205 -0.0022 0.2954 0.076 Uiso 0.646(13) 1 calc PR B 1
C12A C 0.2288(10) 0.0124(6) 0.1576(11) 0.065(4) Uani 0.646(13) 1 d PD B 1
H12A H 0.1959 -0.0266 0.1290 0.078 Uiso 0.646(13) 1 calc PR B 1
H12B H 0.2867 0.0009 0.1831 0.078 Uiso 0.646(13) 1 calc PR B 1
C8B C 0.4355(4) 0.0749(4) 0.4480(7) 0.061(3) Uani 0.354(13) 1 d P B 2
H8BA H 0.4675 0.0940 0.5204 0.073 Uiso 0.354(13) 1 calc PR B 2
H8BB H 0.4607 0.0335 0.4484 0.073 Uiso 0.354(13) 1 calc PR B 2
C10B C 0.2250(5) 0.1810(5) 0.3259(7) 0.065(3) Uani 0.354(13) 1 d P B 2
H10C H 0.1709 0.2020 0.2932 0.078 Uiso 0.354(13) 1 calc PR B 2
H10D H 0.2502 0.1871 0.4049 0.078 Uiso 0.354(13) 1 calc PR B 2
O8B O 0.1198(8) 0.0787(6) -0.0535(12) 0.033(3) Uani 0.354(13) 1 d P . 2
O9B O 0.2552(14) 0.0320(11) 0.0224(17) 0.038(5) Uani 0.354(13) 1 d P B 2
C7B C 0.3515(8) 0.0636(12) 0.4290(9) 0.051(6) Uiso 0.354(13) 1 d PD B 2
H7BA H 0.3413 0.0904 0.4792 0.061 Uiso 0.354(13) 1 calc PR B 2
H7BB H 0.3463 0.0187 0.4455 0.061 Uiso 0.354(13) 1 calc PR B 2
C9B C 0.2124(11) 0.1136(9) 0.3034(19) 0.057(7) Uani 0.354(13) 1 d PD B 2
H9BA H 0.1683 0.1078 0.2285 0.069 Uiso 0.354(13) 1 calc PR B 2
H9BB H 0.1936 0.0946 0.3520 0.069 Uiso 0.354(13) 1 calc PR B 2
C11B C 0.2490(10) 0.0201(5) 0.2496(11) 0.024(4) Uiso 0.354(13) 1 d PD B 2
H11C H 0.2311 -0.0066 0.2922 0.029 Uiso 0.354(13) 1 calc PR B 2
H11D H 0.2932 -0.0037 0.2452 0.029 Uiso 0.354(13) 1 calc PR B 2
C12B C 0.1770(11) 0.0218(8) 0.1343(11) 0.027(4) Uani 0.354(13) 1 d PD B 2
H11E H 0.1282 0.0390 0.1363 0.032 Uiso 0.354(13) 1 calc PR B 2
H11F H 0.1642 -0.0219 0.1055 0.032 Uiso 0.354(13) 1 calc PR B 2
O10 O 0.2383(3) 0.1280(2) 0.1029(3) 0.0330(9) Uani 1 1 d . B .
O11 O 0.4442(2) 0.0501(2) 0.1702(3) 0.0330(10) Uani 1 1 d . . .
O12 O 0.3836(12) -0.0789(9) 0.1699(16) 0.026(4) Uiso 0.50 1 d P . .
C13 C 0.5000 0.0216(4) 0.2500 0.0252(17) Uani 1 2 d S . .
C14 C 0.5202(5) -0.0488(5) 0.2639(10) 0.020(3) Uani 0.50 1 d P . .
C15 C 0.604(2) -0.0659(12) 0.320(2) 0.041(7) Uani 0.50 1 d P B .
H15A H 0.6452 -0.0342 0.3494 0.049 Uiso 0.50 1 calc PR . .
C16 C 0.6247(10) -0.1299(7) 0.3324(11) 0.036(3) Uani 0.50 1 d P . .
H16A H 0.6806 -0.1422 0.3691 0.043 Uiso 0.50 1 calc PR B .
C17 C 0.5645(9) -0.1755(7) 0.2912(11) 0.032(3) Uani 0.50 1 d P B .
H17A H 0.5799 -0.2190 0.3007 0.039 Uiso 0.50 1 calc PR . .
C18 C 0.4828(7) -0.1603(6) 0.2368(17) 0.022(4) Uani 0.50 1 d P . .
H18A H 0.4423 -0.1926 0.2094 0.026 Uiso 0.50 1 calc PR B .
C19 C 0.4607(7) -0.0961(6) 0.2228(9) 0.026(2) Uani 0.50 1 d P B .
C20 C 0.3219(10) -0.1262(7) 0.1408(12) 0.040(3) Uani 0.50 1 d P . .
H20A H 0.2698 -0.1096 0.0847 0.060 Uiso 0.50 1 calc PR . .
H20B H 0.3163 -0.1378 0.2043 0.060 Uiso 0.50 1 calc PR . .
H20C H 0.3373 -0.1637 0.1136 0.060 Uiso 0.50 1 calc PR . .
Na1 Na 0.0000 0.0000 0.0000 0.34(3) Uani 0.50 2 d SP . .
Na2 Na 0.5857(14) 0.3991(11) 0.2492(18) 0.092(6) Uani 0.25 1 d P . .
O2WA O 0.0280(10) 0.0303(8) -0.1775(13) 0.098(5) Uiso 0.50 1 d P . 1
O2WB O 0.0719(14) 0.0672(12) -0.2907(17) 0.126(9) Uani 0.50 1 d P . 2
H1 H 0.320(5) 0.083(4) -0.033(6) 0.04(2) Uiso 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O6 Cu1 O2 151.00(16) 2_655 . ?
O6 Cu1 O11 91.88(17) 2_655 . ?
O2 Cu1 O11 94.18(17) . . ?
O6 Cu1 N1 96.59(18) 2_655 . ?
O2 Cu1 N1 85.80(18) . . ?
O11 Cu1 N1 162.51(19) . . ?
O6 Cu1 O1 106.49(17) 2_655 . ?
O2 Cu1 O1 102.41(17) . . ?
O11 Cu1 O1 82.49(18) . . ?
N1 Cu1 O1 80.4(2) . . ?
C1 N1 C5 109.3(5) . . ?
C1 N1 C3 112.1(5) . . ?
C5 N1 C3 109.2(5) . . ?
C1 N1 Cu1 110.2(4) . . ?
C5 N1 Cu1 111.7(4) . . ?
C3 N1 Cu1 104.3(3) . . ?
O4B S1 O3B 113.6(7) . . ?
O5A S1 O3A 116.8(7) . . ?
O4B S1 O3A 130.6(7) . . ?
O5A S1 O4A 111.3(6) . . ?
O3A S1 O4A 115.6(7) . . ?
O4B S1 O5B 105.9(6) . . ?
O3B S1 O5B 108.7(7) . . ?
O5A S1 C6 107.9(5) . . ?
O4B S1 C6 114.7(6) . . ?
O3B S1 C6 110.8(6) . . ?
O3A S1 C6 103.2(6) . . ?
O4A S1 C6 100.0(6) . . ?
O5B S1 C6 102.0(5) . . ?
C2 O1 Cu1 103.5(4) . . ?
N1 C1 C2 115.1(5) . . ?
O6 Cu2 O2 88.42(16) . . ?
O6 Cu2 N2 86.23(18) . . ?
O2 Cu2 N2 174.50(19) . . ?
O6 Cu2 O10 166.34(18) . . ?
O2 Cu2 O10 92.24(17) . . ?
N2 Cu2 O10 92.68(19) . . ?
O6 Cu2 O7 107.66(16) . . ?
O2 Cu2 O7 101.31(17) . . ?
N2 Cu2 O7 81.5(2) . . ?
O10 Cu2 O7 85.60(16) . . ?
C7B N2 C11B 114.6(12) . . ?
C11A N2 C9A 109.6(8) . . ?
C11A N2 C7A 109.3(8) . . ?
C9A N2 C7A 105.6(7) . . ?
C7B N2 C9B 116.6(13) . . ?
C11B N2 C9B 100.1(10) . . ?
C11A N2 Cu2 120.1(6) . . ?
C7B N2 Cu2 108.5(7) . . ?
C11B N2 Cu2 109.9(7) . . ?
C9A N2 Cu2 109.0(6) . . ?
C7A N2 Cu2 102.2(5) . . ?
C9B N2 Cu2 106.7(9) . . ?
O9A S2 O8A 117.6(8) . . ?
O9A S2 O10 113.3(7) . . ?
O8A S2 O10 107.3(4) . . ?
O10 S2 O9B 109.1(10) . . ?
O10 S2 O8B 113.1(6) . . ?
O9B S2 O8B 108.7(9) . . ?
O10 S2 C12B 110.1(6) . . ?
O9B S2 C12B 107.8(10) . . ?
O8B S2 C12B 107.8(8) . . ?
O10 S2 C12A 103.9(5) . . ?
O1 C2 C1 107.3(6) . . ?
C4 O2 Cu2 115.4(3) . . ?
C4 O2 Cu1 113.6(3) . . ?
Cu2 O2 Cu1 122.1(2) . . ?
N1 C3 C4 111.2(5) . . ?
S1 O3A Na1 125.1(8) . 3 ?
S1 O5A Na2 115.6(8) . . ?
S1 O5B Na2 140.7(9) . . ?
O2 C4 C3 109.5(5) . . ?
N1 C5 C6 115.7(5) . . ?
C5 C6 S1 109.3(5) . . ?
C8A O6 Cu2 114.3(4) . . ?
C8A O6 Cu1 124.7(4) . 2_655 ?
Cu2 O6 Cu1 119.90(19) . 2_655 ?
C10A O7 Cu2 105.2(5) . . ?
O6 C8A C7A 110.0(7) . . ?
O7 C10A C9A 110.9(6) . . ?
S2 O8A Na1 129.6(6) . . ?
C8A C7A N2 113.1(6) . . ?
N2 C9A C10A 112.5(7) . . ?
N2 C11A C12A 109.0(10) . . ?
C11A C12A S2 115.5(10) . . ?
S2 O8B Na2 133.3(10) . 8_455 ?
N2 C11B C12B 124.7(11) . . ?
C11B C12B S2 111.9(12) . . ?
S2 O10 Cu2 123.1(3) . . ?
C13 O11 Cu1 123.1(4) . . ?
C15 O12 C16 150(10) 2_655 2_655 ?
C15 O12 C19 69(8) 2_655 . ?
C16 O12 C19 81.0(17) 2_655 . ?
C15 O12 C20 167(9) 2_655 . ?
C19 O12 C20 118.7(18) . . ?
C16 O12 C14 118.9(19) 2_655 2_655 ?
C20 O12 C14 155.8(17) . 2_655 ?
O11 C13 O11 123.2(7) . 2_655 ?
O11 C13 C14 128.9(6) . . ?
O11 C13 C14 107.6(5) 2_655 . ?
C19 C14 C15 119.6(15) . . ?
C19 C14 C13 123.1(7) . . ?
C15 C14 C13 117.3(13) . . ?
C16 C15 C14 119(2) . . ?
C17 C16 C15 120.1(18) . . ?
C18 C17 C16 122.3(14) . . ?
C17 C18 C19 118.4(13) . . ?
O12 C19 C14 118.2(12) . . ?
O12 C19 C18 121.0(13) . . ?
C14 C19 C18 120.8(10) . . ?
O8A Na1 O8A 179.999(1) . 5 ?
O8A Na1 O2WA 126.6(4) . 5 ?
O8A Na1 O2WA 53.4(4) 5 5 ?
O8A Na1 O2WA 53.4(4) . . ?
O8A Na1 O2WA 126.6(4) 5 . ?
O2WA Na1 O2WA 179.999(2) 5 . ?
O8A Na1 C12B 137.9(3) . 5 ?
O8A Na1 C12B 42.2(3) 5 5 ?
O2WA Na1 C12B 85.1(4) 5 5 ?
O2WA Na1 C12B 94.9(4) . 5 ?
O8A Na1 O2WB 72.5(5) . 2_554 ?
O8A Na1 O2WB 107.5(5) 5 2_554 ?
O2WA Na1 O2WB 142.7(6) 5 2_554 ?
O2WA Na1 O2WB 37.3(6) . 2_554 ?
C12B Na1 O2WB 66.3(5) 5 2_554 ?
O8A Na1 O2WB 107.5(5) . 6_556 ?
O8A Na1 O2WB 72.5(5) 5 6_556 ?
O2WA Na1 O2WB 37.3(6) 5 6_556 ?
O2WA Na1 O2WB 142.7(6) . 6_556 ?
C12B Na1 O2WB 113.7(5) 5 6_556 ?
O2WB Na1 O2WB 180.000(1) 2_554 6_556 ?
O8A Na1 O3A 87.4(3) . 3_445 ?
O8A Na1 O3A 92.6(3) 5 3_445 ?
O2WA Na1 O3A 109.7(4) 5 3_445 ?
O2WA Na1 O3A 70.3(4) . 3_445 ?
C12B Na1 O3A 109.1(4) 5 3_445 ?
O2WB Na1 O3A 102.2(6) 2_554 3_445 ?
O2WB Na1 O3A 77.8(6) 6_556 3_445 ?
O8A Na1 O3A 92.6(3) . 7 ?
O8A Na1 O3A 87.4(3) 5 7 ?
O2WA Na1 O3A 70.3(4) 5 7 ?
O2WA Na1 O3A 109.7(4) . 7 ?
C12B Na1 O3A 70.9(4) 5 7 ?
O2WB Na1 O3A 77.8(6) 2_554 7 ?
O2WB Na1 O3A 102.2(6) 6_556 7 ?
O3A Na1 O3A 179.999(1) 3_445 7 ?
O8A Na1 Na2 69.2(4) . 7 ?
O8A Na1 Na2 110.8(4) 5 7 ?
O2WA Na1 Na2 140.6(5) 5 7 ?
O2WA Na1 Na2 39.4(5) . 7 ?
C12B Na1 Na2 68.9(5) 5 7 ?
O2WB Na1 Na2 5.9(7) 2_554 7 ?
O2WB Na1 Na2 174.1(7) 6_556 7 ?
O3A Na1 Na2 106.7(4) 3_445 7 ?
O3A Na1 Na2 73.3(4) 7 7 ?
O2WB Na2 O2WA 73(3) 8_556 8_556 ?
O2WB Na2 O2WA 44(2) 8_556 7 ?
O2WA Na2 O2WA 44.8(8) 8_556 7 ?
O2WB Na2 O5B 86(3) 8_556 . ?
O2WA Na2 O5B 159.2(13) 8_556 . ?
O2WA Na2 O5B 119.1(10) 7 . ?
O2WB Na2 O8B 113(3) 8_556 8_556 ?
O2WA Na2 O8B 48.7(6) 8_556 8_556 ?
O2WA Na2 O8B 93.3(9) 7 8_556 ?
O5B Na2 O8B 145.5(11) . 8_556 ?
O2WB Na2 O5A 96(3) 8_556 . ?
O2WA Na2 O5A 168.6(12) 8_556 . ?
O2WA Na2 O5A 126.9(10) 7 . ?
O5B Na2 O5A 9.5(3) . . ?
O8B Na2 O5A 139.4(9) 8_556 . ?
O2WB Na2 Na2 91(3) 8_556 2_655 ?
O2WA Na2 Na2 47.9(8) 8_556 2_655 ?
O2WA Na2 Na2 46.9(7) 7 2_655 ?
O5B Na2 Na2 136.2(11) . 2_655 ?
O8B Na2 Na2 74.2(9) 8_556 2_655 ?
O5A Na2 Na2 135.5(9) . 2_655 ?
O2WA O2WA Na2 68.8(9) 2_554 8_455 ?
O2WA O2WA Na2 66.4(9) 2_554 7 ?
Na2 O2WA Na2 85.2(13) 8_455 7 ?
O2WA O2WA Na1 138.2(12) 2_554 . ?
Na2 O2WA Na1 147.1(9) 8_455 . ?
Na2 O2WA Na1 90.9(8) 7 . ?
Na2 O2WB Na1 153(3) 8_455 2_554 ?
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
Cu1 O6 1.923(4) 2_655 ?
Cu1 O2 1.939(4) . ?
Cu1 O11 1.995(4) . ?
Cu1 N1 2.070(5) . ?
Cu1 O1 2.310(5) . ?
N1 C1 1.486(8) . ?
N1 C5 1.492(7) . ?
N1 C3 1.495(8) . ?
S1 O5A 1.398(7) . ?
S1 O4B 1.434(7) . ?
S1 O3B 1.434(7) . ?
S1 O3A 1.450(8) . ?
S1 O4A 1.494(8) . ?
S1 O5B 1.530(8) . ?
S1 C6 1.772(7) . ?
O1 C2 1.462(9) . ?
C1 C2 1.480(10) . ?
O1W O1W 1.40(3) 2 ?
Cu2 O6 1.913(4) . ?
Cu2 O2 1.914(4) . ?
Cu2 N2 2.007(5) . ?
Cu2 O10 2.008(4) . ?
Cu2 O7 2.349(4) . ?
N2 C11A 1.478(5) . ?
N2 C7B 1.479(5) . ?
N2 C11B 1.501(5) . ?
N2 C9A 1.503(11) . ?
N2 C7A 1.509(5) . ?
N2 C9B 1.537(15) . ?
S2 O9A 1.398(15) . ?
S2 O8A 1.432(9) . ?
S2 O10 1.475(4) . ?
S2 O9B 1.49(3) . ?
S2 O8B 1.503(13) . ?
S2 C12B 1.744(12) . ?
S2 C12A 1.802(12) . ?
O2 C4 1.412(7) . ?
C3 C4 1.516(8) . ?
O3A Na1 3.004(14) 3 ?
O5A Na2 2.96(2) . ?
O5B Na2 2.47(2) . ?
C5 C6 1.510(9) . ?
O6 C8A 1.393(7) . ?
O6 Cu1 1.923(4) 2_655 ?
O7 C10A 1.397(9) . ?
C8A C7A 1.446(11) . ?
C10A C9A 1.518(12) . ?
O8A Na1 2.631(10) . ?
C11A C12A 1.483(15) . ?
O8B Na2 2.58(3) 8_455 ?
C11B C12B 1.539(16) . ?
O11 C13 1.262(5) . ?
O12 C15 0.34(4) 2_655 ?
O12 C16 1.09(2) 2_655 ?
O12 C19 1.32(2) . ?
O12 C20 1.43(2) . ?
O12 C14 1.70(2) 2_655 ?
C13 O11 1.262(5) 2_655 ?
C13 C14 1.521(13) . ?
C14 C19 1.395(14) . ?
C14 C15 1.42(3) . ?
C15 C16 1.39(3) . ?
C16 C17 1.38(2) . ?
C17 C18 1.38(2) . ?
C18 C19 1.401(17) . ?
Na1 O8A 2.631(10) 5 ?
Na1 O2WA 2.860(16) 5 ?
Na1 O2WA 2.860(16) . ?
Na1 C12B 2.951(17) 5 ?
Na1 O2WB 2.96(2) 2_554 ?
Na1 O2WB 2.96(2) 6_556 ?
Na1 O3A 3.004(14) 3_445 ?
Na1 O3A 3.004(14) 7 ?
Na1 Na2 3.75(2) 7 ?
Na2 O2WB 0.87(2) 8_556 ?
Na2 O2WA 2.34(3) 8_556 ?
Na2 O2WA 2.38(3) 7 ?
Na2 O8B 2.58(3) 8_556 ?
Na2 Na2 3.20(5) 2_655 ?
O2WA O2WA 1.80(3) 2_554 ?
O2WA Na2 2.34(3) 8_455 ?
O2WA Na2 2.38(3) 7 ?
O2WB Na2 0.87(2) 8_455 ?
O2WB Na1 2.96(2) 2_554 ?
