#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:08:23 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179653 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/06/4510682.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_4510682
loop_
_publ_author_name
'Allão Cassaro, Rafael A.'
'Ciattini, Samuele'
'Soriano, Stephane'
'Amorim, Hélio S.'
'Speziali, Nivaldo L.'
'Andruh, Marius'
'Vaz, Maria G. F.'
_publ_section_title
;
 An Angular Bis-Oxamate Tecton for the Construction of Heterobimetallic
 Coordination Polymers
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2711
_journal_paper_doi               10.1021/cg400547a
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C16 H8 Cu N2 Na2 O12.88 S'
_chemical_formula_weight         575.82
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-03-17 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   17.5187(6)
_cell_length_b                   26.0111(5)
_cell_length_c                   39.6741(11)
_cell_measurement_reflns_used    21304
_cell_measurement_temperature    122(4)
_cell_measurement_theta_max      29.6426
_cell_measurement_theta_min      1.8686
_cell_volume                     18078.7(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      122(4)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω 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  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            88298
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             9216
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.195
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         4799
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0843
_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)+(0.1145P)²+393.9301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2253
_refine_ls_wR_factor_ref         0.2498
_reflns_number_gt                3745
_reflns_number_total             4799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400547a_si_002.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               4510682
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'
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 1.1250 0.27292(4) 1.1250 0.0520(4) Uani 1 2 d S . .
Cu2 Cu 1.1250 -0.3750 1.35581(2) 0.0376(3) Uani 1 2 d S . .
S1 S 0.88833(13) -0.04465(6) 1.32293(4) 0.0581(5) Uani 1 1 d . . .
Na1 Na 1.0000 0.2500 1.2500 0.0732(15) Uani 1 2 d S . .
Na2 Na 1.2016(5) -0.1686(2) 1.37516(19) 0.082(2) Uani 0.50 1 d P . .
Na3 Na 0.9976(2) -0.1250 1.3750 0.0550(9) Uani 1 2 d S . .
O1 O 1.0910(4) 0.21790(18) 1.15400(15) 0.083(2) Uani 1 1 d . . .
O2 O 1.0456(5) 0.2055(2) 1.20591(17) 0.109(3) Uani 1 1 d . . .
O3 O 0.9460(5) 0.19084(18) 1.28309(14) 0.093(2) Uani 1 1 d . . .
O4 O 0.9586(5) -0.06597(18) 1.33637(13) 0.084(2) Uani 1 1 d . . .
OW1 O 1.1098(5) -0.1304(4) 1.4082(3) 0.158(4) Uani 1 1 d . . .
O5 O 1.1825(4) -0.2313(2) 1.33255(14) 0.0755(17) Uani 1 1 d . . .
O6 O 1.1404(3) -0.32593(17) 1.39196(11) 0.0522(12) Uani 1 1 d . . .
O7 O 1.1618(4) -0.24374(19) 1.40092(14) 0.0750(17) Uani 1 1 d . . .
OW2 O 1.2788(6) -0.1417(3) 1.3356(4) 0.161(5) Uani 1 1 d . . .
O8 O 0.8171(4) -0.0636(2) 1.33522(13) 0.085(2) Uani 1 1 d . . .
OW3 O 0.8859(6) 0.2611(5) 1.2201(2) 0.139(4) Uani 1 1 d . . .
N1 N 1.1448(3) -0.31586(18) 1.32650(13) 0.0392(11) Uani 1 1 d . . .
N2 N 0.9003(3) 0.18250(18) 1.33721(15) 0.0472(13) Uani 1 1 d . . .
C1A C 1.1454(6) -0.3120(6) 1.2905(2) 0.040(9) Uani 0.663(17) 1 d PD . 1
C2A C 1.2131(6) -0.3014(4) 1.2735(2) 0.044(3) Uani 0.663(17) 1 d PD . 1
H12A H 1.2579 -0.2967 1.2858 0.053 Uiso 0.663(17) 1 calc PR . 1
C3A C 1.2146(6) -0.2976(5) 1.2386(2) 0.044(3) Uani 0.663(17) 1 d PD . 1
H13A H 1.2602 -0.2908 1.2275 0.052 Uiso 0.663(17) 1 calc PR . 1
C4A C 1.1476(8) -0.3042(11) 1.2206(3) 0.042(4) Uani 0.663(17) 1 d PD . 1
C5A C 1.0793(6) -0.3145(5) 1.2370(2) 0.041(3) Uani 0.663(17) 1 d PD . 1
H15A H 1.0345 -0.3189 1.2247 0.050 Uiso 0.663(17) 1 calc PR . 1
C6A C 1.0786(5) -0.3183(5) 1.2720(2) 0.041(2) Uani 0.663(17) 1 d PD . 1
H16A H 1.0330 -0.3251 1.2832 0.049 Uiso 0.663(17) 1 calc PR . 1
C1B C 1.1437(9) -0.3099(10) 1.2905(5) 0.034(16) Uani 0.337(17) 1 d PD . 2
C2B C 1.1991(11) -0.3313(8) 1.2696(4) 0.045(5) Uani 0.337(17) 1 d PD . 2
H12B H 1.2401 -0.3491 1.2788 0.054 Uiso 0.337(17) 1 calc PR . 2
C3B C 1.1929(10) -0.3261(8) 1.2349(4) 0.039(5) Uani 0.337(17) 1 d PD . 2
H13B H 1.2301 -0.3400 1.2209 0.047 Uiso 0.337(17) 1 calc PR . 2
C4B C 1.1314(15) -0.3000(17) 1.2212(5) 0.029(8) Uani 0.337(17) 1 d PD . 2
C5B C 1.0736(9) -0.2819(10) 1.2418(4) 0.045(6) Uani 0.337(17) 1 d PD . 2
H15B H 1.0307 -0.2666 1.2324 0.054 Uiso 0.337(17) 1 calc PR . 2
C6B C 1.0794(11) -0.2867(10) 1.2766(4) 0.047(6) Uani 0.337(17) 1 d PD . 2
H16B H 1.0407 -0.2744 1.2904 0.057 Uiso 0.337(17) 1 calc PR . 2
C7 C 0.8910(4) 0.0223(2) 1.32909(14) 0.0423(14) Uani 1 1 d D . .
C8 C 0.9619(4) 0.0472(2) 1.32604(15) 0.0454(14) Uani 1 1 d D . .
H108 H 1.0064 0.0285 1.3224 0.054 Uiso 1 1 calc R . .
C9 C 0.9638(4) 0.1001(2) 1.32864(15) 0.0421(13) Uani 1 1 d D . .
H109 H 1.0101 0.1173 1.3266 0.051 Uiso 1 1 calc R . .
C10 C 0.8971(4) 0.1280(2) 1.33430(15) 0.0393(13) Uani 1 1 d D . .
C11 C 0.8285(4) 0.1023(2) 1.33767(16) 0.0434(14) Uani 1 1 d D . .
H111 H 0.7841 0.1209 1.3416 0.052 Uiso 1 1 calc R . .
C12 C 0.8248(4) 0.0495(2) 1.33530(16) 0.0436(14) Uani 1 1 d D . .
H112 H 0.7785 0.0325 1.3378 0.052 Uiso 1 1 calc R . .
C19 C 1.1623(4) -0.2734(2) 1.34378(17) 0.0473(15) Uani 1 1 d . . .
C23 C 1.1544(4) -0.2806(3) 1.38201(18) 0.0538(17) Uani 1 1 d . . .
C24 C 1.0690(6) 0.2334(3) 1.1831(2) 0.079(3) Uani 1 1 d . . .
C25 C 0.9264(5) 0.2080(2) 1.3107(2) 0.064(2) Uani 1 1 d . . .
OW4A O 0.8767(9) 0.1237(6) 1.2318(4) 0.097(3) Uani 0.525(12) 1 d PU A 1
OW4B O 0.8803(10) 0.0836(7) 1.2420(4) 0.097(3) Uani 0.475(12) 1 d PU A 2
Na5 Na 0.1250 0.1250 1.1250 0.060(5) Uiso 0.45(2) 4 d SP . .
OW5 O 0.012(2) 0.1950(16) 0.0178(10) 0.211(15) Uiso 0.403(9) 1 d P . .
Na4 Na 0.0927(11) 0.1291(9) 0.0359(5) 0.188(9) Uiso 0.403(9) 1 d P . .
OW6 O 0.8412(19) 0.3624(14) 1.2382(9) 0.189(14) Uiso 0.403(9) 1 d P . .
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'
Cu Cu 0.3201 1.2651 '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'
Na Na 0.0362 0.0249 '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'
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
O1 Cu1 O1 84.3(3) . 4_757
O1 Cu1 N2 85.0(2) . 21_757
O1 Cu1 N2 166.2(3) 4_757 21_757
O1 Cu1 N2 166.2(3) . 32
O1 Cu1 N2 85.0(2) 4_757 32
N2 Cu1 N2 106.9(3) 21_757 32
O6 Cu2 O6 84.6(3) . 2_745
O6 Cu2 N1 168.7(2) . 2_745
O6 Cu2 N1 84.1(2) 2_745 2_745
O6 Cu2 N1 84.1(2) . .
O6 Cu2 N1 168.7(2) 2_745 .
N1 Cu2 N1 107.2(3) 2_745 .
O8 S1 O4 119.0(4) . .
O8 S1 C4A 111.7(6) . 22_557
O4 S1 C4A 103.3(6) . 22_557
O8 S1 C7 108.5(3) . .
O4 S1 C7 107.7(3) . .
C4A S1 C7 105.9(10) 22_557 .
O8 S1 C4B 104.6(13) . 22_557
O4 S1 C4B 113.2(6) . 22_557
C4A S1 C4B 10.0(8) 22_557 22_557
C7 S1 C4B 102.6(15) . 22_557
O3 Na1 O3 180.000(2) . 21_757
O3 Na1 O2 104.7(2) . .
O3 Na1 O2 75.35(19) 21_757 .
O3 Na1 O2 75.35(19) . 21_757
O3 Na1 O2 104.7(2) 21_757 21_757
O2 Na1 O2 180.0(2) . 21_757
O3 Na1 OW3 91.2(3) . .
O3 Na1 OW3 88.8(3) 21_757 .
O2 Na1 OW3 88.4(3) . .
O2 Na1 OW3 91.6(3) 21_757 .
O3 Na1 OW3 88.8(3) . 21_757
O3 Na1 OW3 91.2(3) 21_757 21_757
O2 Na1 OW3 91.6(3) . 21_757
O2 Na1 OW3 88.4(3) 21_757 21_757
OW3 Na1 OW3 180.000(3) . 21_757
O3 Na1 C25 22.69(19) . .
O3 Na1 C25 157.31(19) 21_757 .
O2 Na1 C25 127.03(19) . .
O2 Na1 C25 52.97(19) 21_757 .
OW3 Na1 C25 95.0(3) . .
OW3 Na1 C25 85.0(3) 21_757 .
O3 Na1 C25 157.31(19) . 21_757
O3 Na1 C25 22.69(19) 21_757 21_757
O2 Na1 C25 52.97(19) . 21_757
O2 Na1 C25 127.03(19) 21_757 21_757
OW3 Na1 C25 85.0(3) . 21_757
OW3 Na1 C25 95.0(3) 21_757 21_757
C25 Na1 C25 180.000(2) . 21_757
O3 Na1 C24 53.01(19) . 21_757
O3 Na1 C24 126.99(19) 21_757 21_757
O2 Na1 C24 157.37(19) . 21_757
O2 Na1 C24 22.63(19) 21_757 21_757
OW3 Na1 C24 95.0(3) . 21_757
OW3 Na1 C24 85.0(3) 21_757 21_757
C25 Na1 C24 30.44(18) . 21_757
C25 Na1 C24 149.56(18) 21_757 21_757
O3 Na1 C24 126.99(19) . .
O3 Na1 C24 53.01(19) 21_757 .
O2 Na1 C24 22.63(19) . .
O2 Na1 C24 157.37(19) 21_757 .
OW3 Na1 C24 85.0(3) . .
OW3 Na1 C24 95.0(3) 21_757 .
C25 Na1 C24 149.57(18) . .
C25 Na1 C24 30.43(18) 21_757 .
C24 Na1 C24 180.000(3) 21_757 .
O3 Na1 Na4 101.4(3) . 23_656
O3 Na1 Na4 78.6(3) 21_757 23_656
O2 Na1 Na4 149.0(4) . 23_656
O2 Na1 Na4 31.0(4) 21_757 23_656
OW3 Na1 Na4 74.3(4) . 23_656
OW3 Na1 Na4 105.7(4) 21_757 23_656
C25 Na1 Na4 80.9(3) . 23_656
C25 Na1 Na4 99.1(3) 21_757 23_656
C24 Na1 Na4 52.3(3) 21_757 23_656
C24 Na1 Na4 127.7(3) . 23_656
O3 Na1 Na4 78.6(3) . 3_656
O3 Na1 Na4 101.4(3) 21_757 3_656
O2 Na1 Na4 31.0(4) . 3_656
O2 Na1 Na4 149.0(4) 21_757 3_656
OW3 Na1 Na4 105.7(4) . 3_656
OW3 Na1 Na4 74.3(4) 21_757 3_656
C25 Na1 Na4 99.1(3) . 3_656
C25 Na1 Na4 80.9(3) 21_757 3_656
C24 Na1 Na4 127.7(3) 21_757 3_656
C24 Na1 Na4 52.3(3) . 3_656
Na4 Na1 Na4 180.000(4) 23_656 3_656
OW2 Na2 Na2 71.1(4) . 7_547
OW2 Na2 OW1 134.7(5) . .
Na2 Na2 OW1 64.6(4) 7_547 .
OW2 Na2 O7 140.7(4) . .
Na2 Na2 O7 147.9(5) 7_547 .
OW1 Na2 O7 84.4(4) . .
OW2 Na2 O5 78.2(4) . .
Na2 Na2 O5 133.1(5) 7_547 .
OW1 Na2 O5 127.1(5) . .
O7 Na2 O5 72.0(2) . .
OW2 Na2 OW1 81.5(4) . 7_547
Na2 Na2 OW1 58.3(4) 7_547 7_547
OW1 Na2 OW1 67.8(6) . 7_547
O7 Na2 OW1 118.8(5) . 7_547
O5 Na2 OW1 83.1(4) . 7_547
OW2 Na2 OW2 85.2(6) . 7_547
Na2 Na2 OW2 53.0(3) 7_547 7_547
OW1 Na2 OW2 76.2(4) . 7_547
O7 Na2 OW2 113.8(4) . 7_547
O5 Na2 OW2 156.7(5) . 7_547
OW1 Na2 OW2 110.7(4) 7_547 7_547
OW2 Na2 O1 84.7(4) . 28
Na2 Na2 O1 115.6(2) 7_547 28
OW1 Na2 O1 122.6(4) . 28
O7 Na2 O1 73.4(3) . 28
O5 Na2 O1 95.4(3) . 28
OW1 Na2 O1 166.1(4) 7_547 28
OW2 Na2 O1 66.6(3) 7_547 28
OW2 Na2 C23 122.6(4) . .
Na2 Na2 C23 163.5(3) 7_547 .
OW1 Na2 C23 99.9(4) . .
O7 Na2 C23 21.4(2) . .
O5 Na2 C23 50.7(2) . .
OW1 Na2 C23 111.7(4) 7_547 .
OW2 Na2 C23 131.9(4) 7_547 .
O1 Na2 C23 77.1(2) 28 .
OW2 Na2 C19 97.5(4) . .
Na2 Na2 C19 152.1(5) 7_547 .
OW1 Na2 C19 117.2(4) . .
O7 Na2 C19 50.4(2) . .
O5 Na2 C19 21.64(19) . .
OW1 Na2 C19 95.5(4) 7_547 .
OW2 Na2 C19 153.7(4) 7_547 .
O1 Na2 C19 87.6(2) 28 .
C23 Na2 C19 29.04(19) . .
OW2 Na2 Na5 46.2(4) . 25_657
Na2 Na2 Na5 69.53(11) 7_547 25_657
OW1 Na2 Na5 120.4(3) . 25_657
O7 Na2 Na5 125.4(4) . 25_657
O5 Na2 Na5 111.8(3) . 25_657
OW1 Na2 Na5 115.7(3) 7_547 25_657
OW2 Na2 Na5 45.6(3) 7_547 25_657
O1 Na2 Na5 52.05(17) 28 25_657
C23 Na2 Na5 126.2(3) . 25_657
C19 Na2 Na5 121.3(3) . 25_657
OW2 Na2 Na3 119.4(4) . .
Na2 Na2 Na3 72.40(9) 7_547 .
OW1 Na2 Na3 37.2(3) . .
O7 Na2 Na3 88.2(3) . .
O5 Na2 Na3 94.1(3) . .
OW1 Na2 Na3 38.1(3) 7_547 .
OW2 Na2 Na3 108.4(3) 7_547 .
O1 Na2 Na3 155.5(3) 28 .
C23 Na2 Na3 91.8(2) . .
C19 Na2 Na3 93.1(2) . .
Na5 Na2 Na3 141.93(18) 25_657 .
O4 Na3 O4 145.1(5) 7_547 .
O4 Na3 OW1 80.5(4) 7_547 .
O4 Na3 OW1 131.5(4) . .
O4 Na3 OW1 131.5(4) 7_547 7_547
O4 Na3 OW1 80.5(4) . 7_547
OW1 Na3 OW1 67.9(7) . 7_547
O4 Na3 O8 81.9(2) 7_547 14_645
O4 Na3 O8 82.6(2) . 14_645
OW1 Na3 O8 133.2(3) . 14_645
OW1 Na3 O8 93.6(4) 7_547 14_645
O4 Na3 O8 82.6(2) 7_547 12_657
O4 Na3 O8 81.9(2) . 12_657
OW1 Na3 O8 93.6(4) . 12_657
OW1 Na3 O8 133.2(3) 7_547 12_657
O8 Na3 O8 126.4(4) 14_645 12_657
O4 Na3 Na2 94.6(2) 7_547 .
O4 Na3 Na2 119.4(3) . .
OW1 Na3 Na2 35.9(3) . .
OW1 Na3 Na2 39.5(3) 7_547 .
O8 Na3 Na2 103.8(2) 14_645 .
O8 Na3 Na2 128.4(2) 12_657 .
O4 Na3 Na2 119.4(3) 7_547 7_547
O4 Na3 Na2 94.6(2) . 7_547
OW1 Na3 Na2 39.5(3) . 7_547
OW1 Na3 Na2 35.9(3) 7_547 7_547
O8 Na3 Na2 128.4(2) 14_645 7_547
O8 Na3 Na2 103.8(2) 12_657 7_547
Na2 Na3 Na2 35.20(18) . 7_547
C24 O1 Cu1 113.4(4) . .
C24 O1 Na5 136.0(4) . 1_655
Cu1 O1 Na5 109.6(2) . 1_655
C24 O1 Na2 103.6(7) . 20
Cu1 O1 Na2 110.0(3) . 20
Na5 O1 Na2 68.80(19) 1_655 20
C24 O2 Na1 112.8(5) . .
C24 O2 Na4 122.1(8) . 3_656
Na1 O2 Na4 119.7(6) . 3_656
C24 O2 Na4 105.6(8) . 4_656
Na1 O2 Na4 121.5(6) . 4_656
Na4 O2 Na4 23.9(9) 3_656 4_656
C25 O3 Na1 113.0(5) . .
S1 O4 Na3 139.5(5) . .
Na2 OW1 Na3 106.9(6) . .
Na2 OW1 Na2 57.1(4) . 7_547
Na3 OW1 Na2 102.4(5) . 7_547
C19 O5 Na2 113.2(5) . .
C23 O6 Cu2 114.1(4) . .
C23 O7 Na2 115.0(5) . .
Na2 OW2 Na4 165.0(8) . 28_656
Na2 OW2 Na5 91.4(6) . 25_657
Na4 OW2 Na5 101.3(6) 28_656 25_657
Na2 OW2 Na2 55.9(4) . 7_547
Na4 OW2 Na2 133.3(8) 28_656 7_547
Na5 OW2 Na2 82.0(4) 25_657 7_547
S1 O8 Na3 145.8(5) . 14_645
C19 N1 C1A 116.9(8) . .
C19 N1 C1B 115.1(12) . .
C1A N1 C1B 2.5(13) . .
C19 N1 Cu2 112.6(4) . .
C1A N1 Cu2 130.4(7) . .
C1B N1 Cu2 132.3(12) . .
C25 N2 C10 116.7(5) . .
C25 N2 Cu1 113.0(4) . 21_757
C10 N2 Cu1 130.3(4) . 21_757
C6A C1A C2A 119.2(9) . .
C6A C1A N1 120.7(9) . .
C2A C1A N1 120.1(9) . .
C3A C2A C1A 120.8(9) . .
C3A C2A H12A 119.6 . .
C1A C2A H12A 119.6 . .
C4A C3A C2A 119.4(9) . .
C4A C3A H13A 120.3 . .
C2A C3A H13A 120.3 . .
C3A C4A C5A 120.8(10) . .
C3A C4A S1 124.8(9) . 26_557
C5A C4A S1 114.2(9) . 26_557
C4A C5A C6A 119.2(9) . .
C4A C5A H15A 120.4 . .
C6A C5A H15A 120.4 . .
C1A C6A C5A 120.6(8) . .
C1A C6A H16A 119.7 . .
C5A C6A H16A 119.7 . .
C6B C1B C2B 120.0(16) . .
C6B C1B N1 116.9(13) . .
C2B C1B N1 122.7(14) . .
C3B C2B C1B 119.8(14) . .
C3B C2B H12B 120.1 . .
C1B C2B H12B 120.1 . .
C4B C3B C2B 119.9(14) . .
C4B C3B H13B 120.0 . .
C2B C3B H13B 120.0 . .
C5B C4B C3B 120.3(16) . .
C5B C4B S1 127.7(14) . 26_557
C3B C4B S1 112.0(13) . 26_557
C4B C5B C6B 120.2(14) . .
C4B C5B H15B 119.9 . .
C6B C5B H15B 119.9 . .
C5B C6B C1B 119.5(14) . .
C5B C6B H16B 120.3 . .
C1B C6B H16B 120.3 . .
C12 C7 C8 121.3(5) . .
C12 C7 S1 120.7(5) . .
C8 C7 S1 117.9(5) . .
C9 C8 C7 118.4(6) . .
C9 C8 H108 120.8 . .
C7 C8 H108 120.8 . .
C8 C9 C10 120.7(6) . .
C8 C9 H109 119.7 . .
C10 C9 H109 119.7 . .
C11 C10 C9 119.6(5) . .
C11 C10 N2 120.6(6) . .
C9 C10 N2 119.8(5) . .
C12 C11 C10 121.1(6) . .
C12 C11 H111 119.5 . .
C10 C11 H111 119.5 . .
C11 C12 C7 118.9(6) . .
C11 C12 H112 120.5 . .
C7 C12 H112 120.5 . .
O5 C19 N1 127.9(6) . .
O5 C19 C23 119.4(6) . .
N1 C19 C23 112.7(6) . .
O5 C19 Na2 45.2(4) . .
N1 C19 Na2 172.9(5) . .
C23 C19 Na2 74.2(4) . .
O7 C23 O6 123.9(7) . .
O7 C23 C19 120.0(7) . .
O6 C23 C19 116.0(6) . .
O7 C23 Na2 43.6(4) . .
O6 C23 Na2 166.4(5) . .
C19 C23 Na2 76.7(4) . .
O2 C24 O1 125.3(7) . .
O2 C24 C25 118.9(7) . 21_757
O1 C24 C25 115.8(6) . 21_757
O2 C24 Na1 44.6(4) . .
O1 C24 Na1 168.5(6) . .
C25 C24 Na1 74.6(4) 21_757 .
O3 C25 N2 128.3(6) . .
O3 C25 C24 118.9(6) . 21_757
N2 C25 C24 112.8(6) . 21_757
O3 C25 Na1 44.3(4) . .
N2 C25 Na1 170.7(5) . .
C24 C25 Na1 75.0(4) 21_757 .
OW2 Na5 OW2 87.9(6) 20_455 22_457
OW2 Na5 OW2 158.6(4) 20_455 25_657
OW2 Na5 OW2 96.1(6) 22_457 25_657
OW2 Na5 OW2 96.1(6) 20_455 31_655
OW2 Na5 OW2 158.6(4) 22_457 31_655
OW2 Na5 OW2 87.9(6) 25_657 31_655
OW2 Na5 O1 74.1(3) 20_455 3_457
OW2 Na5 O1 87.7(3) 22_457 3_457
OW2 Na5 O1 126.9(2) 25_657 3_457
OW2 Na5 O1 73.3(3) 31_655 3_457
OW2 Na5 O1 87.7(3) 20_455 1_455
OW2 Na5 O1 74.1(2) 22_457 1_455
OW2 Na5 O1 73.3(3) 25_657 1_455
OW2 Na5 O1 126.9(2) 31_655 1_455
O1 Na5 O1 154.9(3) 3_457 1_455
OW2 Na5 O1 73.3(3) 20_455 4_657
OW2 Na5 O1 126.9(2) 22_457 4_657
OW2 Na5 O1 87.7(3) 25_657 4_657
OW2 Na5 O1 74.1(2) 31_655 4_657
O1 Na5 O1 130.4(3) 3_457 4_657
O1 Na5 O1 56.4(2) 1_455 4_657
OW2 Na5 O1 126.9(2) 20_455 2_655
OW2 Na5 O1 73.3(3) 22_457 2_655
OW2 Na5 O1 74.1(2) 25_657 2_655
OW2 Na5 O1 87.7(3) 31_655 2_655
O1 Na5 O1 56.4(2) 3_457 2_655
O1 Na5 O1 130.4(3) 1_455 2_655
O1 Na5 O1 154.9(3) 4_657 2_655
OW2 Na5 Na2 52.3(3) 20_455 22_457
OW2 Na5 Na2 42.4(3) 22_457 22_457
OW2 Na5 Na2 137.8(3) 25_657 22_457
OW2 Na5 Na2 127.5(3) 31_655 22_457
O1 Na5 Na2 59.2(2) 3_457 22_457
O1 Na5 Na2 96.0(2) 1_455 22_457
O1 Na5 Na2 120.7(2) 4_657 22_457
O1 Na5 Na2 84.05(19) 2_655 22_457
OW2 Na5 Na2 42.4(3) 20_455 20_455
OW2 Na5 Na2 52.3(3) 22_457 20_455
OW2 Na5 Na2 127.5(3) 25_657 20_455
OW2 Na5 Na2 137.8(3) 31_655 20_455
O1 Na5 Na2 96.0(2) 3_457 20_455
O1 Na5 Na2 59.2(2) 1_455 20_455
O1 Na5 Na2 84.05(19) 4_657 20_455
O1 Na5 Na2 120.7(2) 2_655 20_455
Na2 Na5 Na2 40.9(2) 22_457 20_455
OW2 Na5 Na2 127.5(3) 20_455 25_657
OW2 Na5 Na2 137.8(3) 22_457 25_657
OW2 Na5 Na2 42.4(3) 25_657 25_657
OW2 Na5 Na2 52.3(3) 31_655 25_657
O1 Na5 Na2 120.7(2) 3_457 25_657
O1 Na5 Na2 84.05(19) 1_455 25_657
O1 Na5 Na2 59.2(2) 4_657 25_657
O1 Na5 Na2 96.0(2) 2_655 25_657
Na2 Na5 Na2 179.8(3) 22_457 25_657
Na2 Na5 Na2 139.1(2) 20_455 25_657
OW2 Na5 Na2 137.8(3) 20_455 31_655
OW2 Na5 Na2 127.5(3) 22_457 31_655
OW2 Na5 Na2 52.3(3) 25_657 31_655
OW2 Na5 Na2 42.4(3) 31_655 31_655
O1 Na5 Na2 84.05(19) 3_457 31_655
O1 Na5 Na2 120.7(2) 1_455 31_655
O1 Na5 Na2 96.0(2) 4_657 31_655
O1 Na5 Na2 59.2(2) 2_655 31_655
Na2 Na5 Na2 139.1(2) 22_457 31_655
Na2 Na5 Na2 179.8(3) 20_455 31_655
Na2 Na5 Na2 40.9(2) 25_657 31_655
Na4 Na4 OW6 92.0(11) 2 32_454
Na4 Na4 OW6 57.4(10) 2 19_654
OW6 Na4 OW6 36.6(17) 32_454 19_654
Na4 Na4 OW2 120.5(6) 2 20_454
OW6 Na4 OW2 146.3(14) 32_454 20_454
OW6 Na4 OW2 176.6(14) 19_654 20_454
Na4 Na4 OW5 137(3) 2 .
OW6 Na4 OW5 66.6(15) 32_454 .
OW6 Na4 OW5 101.2(15) 19_654 .
OW2 Na4 OW5 82.2(12) 20_454 .
Na4 Na4 O2 100(3) 2 3_456
OW6 Na4 O2 103.7(16) 32_454 3_456
OW6 Na4 O2 96.6(13) 19_654 3_456
OW2 Na4 O2 81.1(8) 20_454 3_456
OW5 Na4 O2 120.8(13) . 3_456
Na4 Na4 O2 56(2) 2 4_656
OW6 Na4 O2 92.5(14) 32_454 4_656
OW6 Na4 O2 82.8(12) 19_654 4_656
OW2 Na4 O2 98.1(8) 20_454 4_656
OW5 Na4 O2 86.5(13) . 4_656
O2 Na4 O2 152.0(9) 3_456 4_656
Na4 Na4 Na5 80.7(3) 2 1_554
OW6 Na4 Na5 170.4(15) 32_454 1_554
OW6 Na4 Na5 137.7(11) 19_654 1_554
OW2 Na4 Na5 39.9(4) 20_454 1_554
OW5 Na4 Na5 114.9(13) . 1_554
O2 Na4 Na5 83.8(6) 3_456 1_554
O2 Na4 Na5 78.3(5) 4_656 1_554
Na4 Na4 Na1 104(2) 2 3_456
OW6 Na4 Na1 74.7(14) 32_454 3_456
OW6 Na4 Na1 75.4(12) 19_654 3_456
OW2 Na4 Na1 103.2(8) 20_454 3_456
OW5 Na4 Na1 105.1(12) . 3_456
O2 Na4 Na1 29.2(3) 3_456 3_456
O2 Na4 Na1 156.9(7) 4_656 3_456
Na5 Na4 Na1 113.0(6) 1_554 3_456
OW6 OW6 Na4 86.1(12) 14_655 24_656
OW6 OW6 Na4 57.2(10) 14_655 23_656
Na4 OW6 Na4 30.6(11) 24_656 23_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.931(5) .
Cu1 O1 1.931(5) 4_757
Cu1 N2 1.947(5) 21_757
Cu1 N2 1.947(5) 32
Cu2 O6 1.939(4) .
Cu2 O6 1.939(4) 2_745
Cu2 N1 1.959(5) 2_745
Cu2 N1 1.959(5) .
S1 O8 1.427(7) .
S1 O4 1.452(7) .
S1 C4A 1.751(13) 22_557
S1 C7 1.758(6) .
S1 C4B 1.76(2) 22_557
Na1 O3 2.233(5) .
Na1 O3 2.233(6) 21_757
Na1 O2 2.245(6) .
Na1 O2 2.245(6) 21_757
Na1 OW3 2.343(11) .
Na1 OW3 2.343(11) 21_757
Na1 C25 2.942(8) .
Na1 C25 2.942(8) 21_757
Na1 C24 2.947(8) 21_757
Na1 C24 2.947(8) .
Na1 Na4 3.99(2) 23_656
Na1 Na4 3.99(2) 3_656
Na2 OW2 2.188(15) .
Na2 Na2 2.268(12) 7_547
Na2 OW1 2.299(15) .
Na2 O7 2.313(9) .
Na2 O5 2.374(8) .
Na2 OW1 2.441(14) 7_547
Na2 OW2 2.591(13) 7_547
Na2 O1 2.986(11) 28
Na2 C23 3.041(9) .
Na2 C19 3.076(9) .
Na2 Na5 3.242(8) 25_657
Na2 Na3 3.750(9) .
Na3 O4 2.274(5) 7_547
Na3 O4 2.274(5) .
Na3 OW1 2.370(10) .
Na3 OW1 2.370(10) 7_547
Na3 O8 2.516(5) 14_645
Na3 O8 2.516(5) 12_657
Na3 Na2 3.750(9) 7_547
O1 C24 1.283(10) .
O1 Na5 2.742(5) 1_655
O1 Na2 2.986(11) 20
O2 C24 1.230(9) .
O2 Na4 2.37(3) 3_656
O2 Na4 2.81(2) 4_656
O3 C25 1.233(9) .
OW1 Na2 2.441(15) 7_547
O5 C19 1.234(8) .
O6 C23 1.267(9) .
O7 C23 1.225(8) .
OW2 Na4 2.29(2) 28_656
OW2 Na5 2.340(12) 25_657
OW2 Na2 2.591(13) 7_547
O8 Na3 2.516(5) 14_645
N1 C19 1.335(8) .
N1 C1A 1.433(10) .
N1 C1B 1.44(2) .
N2 C25 1.325(9) .
N2 C10 1.424(7) .
N2 Cu1 1.947(5) 21_757
C1A C6A 1.389(12) .
C1A C2A 1.390(11) .
C2A C3A 1.389(11) .
C2A H12A 0.9300 .
C3A C4A 1.386(13) .
C3A H13A 0.9300 .
C4A C5A 1.389(12) .
C4A S1 1.751(13) 26_557
C5A C6A 1.395(11) .
C5A H15A 0.9300 .
C6A H16A 0.9300 .
C1B C6B 1.392(15) .
C1B C2B 1.394(15) .
C2B C3B 1.385(15) .
C2B H12B 0.9300 .
C3B C4B 1.384(15) .
C3B H13B 0.9300 .
C4B C5B 1.383(15) .
C4B S1 1.76(2) 26_557
C5B C6B 1.387(15) .
C5B H15B 0.9300 .
C6B H16B 0.9300 .
C7 C12 1.381(9) .
C7 C8 1.407(9) .
C8 C9 1.379(8) .
C8 H108 0.9300 .
C9 C10 1.394(9) .
C9 H109 0.9300 .
C10 C11 1.380(9) .
C11 C12 1.378(8) .
C11 H111 0.9300 .
C12 H112 0.9300 .
C19 C23 1.534(10) .
C24 C25 1.546(9) 21_757
C25 C24 1.546(9) 21_757
Na5 OW2 2.340(12) 20_455
Na5 OW2 2.340(12) 22_457
Na5 OW2 2.340(12) 25_657
Na5 OW2 2.340(12) 31_655
Na5 O1 2.742(5) 3_457
Na5 O1 2.742(5) 1_455
Na5 O1 2.742(5) 4_657
Na5 O1 2.742(5) 2_655
Na5 Na2 3.242(8) 22_457
Na5 Na2 3.242(8) 20_455
Na5 Na2 3.242(8) 25_657
Na5 Na2 3.242(8) 31_655
OW5 Na4 2.33(5) .
Na4 Na4 1.15(4) 2
Na4 OW6 1.91(4) 32_454
Na4 OW6 2.26(4) 19_654
Na4 OW2 2.29(2) 20_454
Na4 O2 2.37(3) 3_456
Na4 O2 2.81(2) 4_656
Na4 Na5 3.58(2) 1_554
Na4 Na1 3.99(2) 3_456
OW6 OW6 1.35(6) 14_655
OW6 Na4 1.91(4) 24_656
OW6 Na4 2.26(4) 23_656
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
OW2 Na2 Na3 O4 166.9(4) . 7_547
Na2 Na2 Na3 O4 -137.8(4) 7_547 7_547
OW1 Na2 Na3 O4 -66.8(5) . 7_547
O7 Na2 Na3 O4 16.3(3) . 7_547
O5 Na2 Na3 O4 88.1(3) . 7_547
OW1 Na2 Na3 O4 161.5(5) 7_547 7_547
OW2 Na2 Na3 O4 -98.2(4) 7_547 7_547
O1 Na2 Na3 O4 -24.4(6) 28 7_547
C23 Na2 Na3 O4 37.4(2) . 7_547
C19 Na2 Na3 O4 66.5(2) . 7_547
Na5 Na2 Na3 O4 -137.8(4) 25_657 7_547
OW2 Na2 Na3 O4 -5.0(5) . .
Na2 Na2 Na3 O4 50.3(4) 7_547 .
OW1 Na2 Na3 O4 121.3(5) . .
O7 Na2 Na3 O4 -155.6(2) . .
O5 Na2 Na3 O4 -83.8(3) . .
OW1 Na2 Na3 O4 -10.5(5) 7_547 .
OW2 Na2 Na3 O4 89.9(4) 7_547 .
O1 Na2 Na3 O4 163.6(5) 28 .
C23 Na2 Na3 O4 -134.5(2) . .
C19 Na2 Na3 O4 -105.5(2) . .
Na5 Na2 Na3 O4 50.3(4) 25_657 .
OW2 Na2 Na3 OW1 -126.3(6) . .
Na2 Na2 Na3 OW1 -71.0(6) 7_547 .
O7 Na2 Na3 OW1 83.1(5) . .
O5 Na2 Na3 OW1 154.9(6) . .
OW1 Na2 Na3 OW1 -131.7(6) 7_547 .
OW2 Na2 Na3 OW1 -31.4(6) 7_547 .
O1 Na2 Na3 OW1 42.4(7) 28 .
C23 Na2 Na3 OW1 104.2(5) . .
C19 Na2 Na3 OW1 133.2(6) . .
Na5 Na2 Na3 OW1 -71.0(6) 25_657 .
OW2 Na2 Na3 OW1 5.4(6) . 7_547
Na2 Na2 Na3 OW1 60.7(6) 7_547 7_547
OW1 Na2 Na3 OW1 131.7(6) . 7_547
O7 Na2 Na3 OW1 -145.2(6) . 7_547
O5 Na2 Na3 OW1 -73.4(5) . 7_547
OW2 Na2 Na3 OW1 100.3(6) 7_547 7_547
O1 Na2 Na3 OW1 174.1(8) 28 7_547
C23 Na2 Na3 OW1 -124.1(5) . 7_547
C19 Na2 Na3 OW1 -95.0(5) . 7_547
Na5 Na2 Na3 OW1 60.7(6) 25_657 7_547
OW2 Na2 Na3 O8 84.2(4) . 14_645
Na2 Na2 Na3 O8 139.5(4) 7_547 14_645
OW1 Na2 Na3 O8 -149.5(5) . 14_645
O7 Na2 Na3 O8 -66.4(3) . 14_645
O5 Na2 Na3 O8 5.4(3) . 14_645
OW1 Na2 Na3 O8 78.7(5) 7_547 14_645
OW2 Na2 Na3 O8 179.1(4) 7_547 14_645
O1 Na2 Na3 O8 -107.2(6) 28 14_645
C23 Na2 Na3 O8 -45.3(2) . 14_645
C19 Na2 Na3 O8 -16.3(2) . 14_645
Na5 Na2 Na3 O8 139.5(4) 25_657 14_645
OW2 Na2 Na3 O8 -108.9(4) . 12_657
Na2 Na2 Na3 O8 -53.6(5) 7_547 12_657
OW1 Na2 Na3 O8 17.4(5) . 12_657
O7 Na2 Na3 O8 100.5(3) . 12_657
O5 Na2 Na3 O8 172.3(2) . 12_657
OW1 Na2 Na3 O8 -114.3(5) 7_547 12_657
OW2 Na2 Na3 O8 -14.0(4) 7_547 12_657
O1 Na2 Na3 O8 59.8(6) 28 12_657
C23 Na2 Na3 O8 121.6(2) . 12_657
C19 Na2 Na3 O8 150.7(2) . 12_657
Na5 Na2 Na3 O8 -53.6(5) 25_657 12_657
OW2 Na2 Na3 Na2 -55.3(4) . 7_547
OW1 Na2 Na3 Na2 71.0(6) . 7_547
O7 Na2 Na3 Na2 154.1(5) . 7_547
O5 Na2 Na3 Na2 -134.1(5) . 7_547
OW1 Na2 Na3 Na2 -60.7(6) 7_547 7_547
OW2 Na2 Na3 Na2 39.6(4) 7_547 7_547
O1 Na2 Na3 Na2 113.4(8) 28 7_547
C23 Na2 Na3 Na2 175.2(5) . 7_547
C19 Na2 Na3 Na2 -155.8(5) . 7_547
Na5 Na2 Na3 Na2 0.000(3) 25_657 7_547
O1 Cu1 O1 C24 170.7(10) 4_757 .
N2 Cu1 O1 C24 -0.5(8) 21_757 .
N2 Cu1 O1 C24 -149.8(10) 32 .
O1 Cu1 O1 Na5 0.000(1) 4_757 1_655
N2 Cu1 O1 Na5 -171.2(3) 21_757 1_655
N2 Cu1 O1 Na5 39.5(13) 32 1_655
O1 Cu1 O1 Na2 -73.8(3) 4_757 20
N2 Cu1 O1 Na2 115.0(3) 21_757 20
N2 Cu1 O1 Na2 -34.4(12) 32 20
O3 Na1 O2 C24 171.5(8) . .
O3 Na1 O2 C24 -8.5(8) 21_757 .
O2 Na1 O2 C24 65(100) 21_757 .
OW3 Na1 O2 C24 80.7(9) . .
OW3 Na1 O2 C24 -99.3(9) 21_757 .
C25 Na1 O2 C24 175.7(8) . .
C25 Na1 O2 C24 -4.3(8) 21_757 .
C24 Na1 O2 C24 180.000(8) 21_757 .
Na4 Na1 O2 C24 25.4(13) 23_656 .
Na4 Na1 O2 C24 -154.6(13) 3_656 .
O3 Na1 O2 Na4 -33.9(7) . 3_656
O3 Na1 O2 Na4 146.1(7) 21_757 3_656
O2 Na1 O2 Na4 -141(100) 21_757 3_656
OW3 Na1 O2 Na4 -124.7(7) . 3_656
OW3 Na1 O2 Na4 55.3(7) 21_757 3_656
C25 Na1 O2 Na4 -29.7(8) . 3_656
C25 Na1 O2 Na4 150.3(8) 21_757 3_656
C24 Na1 O2 Na4 -25.4(13) 21_757 3_656
C24 Na1 O2 Na4 154.6(13) . 3_656
Na4 Na1 O2 Na4 180.000(9) 23_656 3_656
O3 Na1 O2 Na4 -61.6(7) . 4_656
O3 Na1 O2 Na4 118.4(7) 21_757 4_656
O2 Na1 O2 Na4 -168(100) 21_757 4_656
OW3 Na1 O2 Na4 -152.5(7) . 4_656
OW3 Na1 O2 Na4 27.5(7) 21_757 4_656
C25 Na1 O2 Na4 -57.4(8) . 4_656
C25 Na1 O2 Na4 122.6(8) 21_757 4_656
C24 Na1 O2 Na4 -53.1(12) 21_757 4_656
C24 Na1 O2 Na4 126.9(12) . 4_656
Na4 Na1 O2 Na4 152.3(10) 23_656 4_656
Na4 Na1 O2 Na4 -27.7(10) 3_656 4_656
O3 Na1 O3 C25 -145(100) 21_757 .
O2 Na1 O3 C25 171.3(7) . .
O2 Na1 O3 C25 -8.7(7) 21_757 .
OW3 Na1 O3 C25 -100.0(8) . .
OW3 Na1 O3 C25 80.0(8) 21_757 .
C25 Na1 O3 C25 180.000(6) 21_757 .
C24 Na1 O3 C25 -4.6(7) 21_757 .
C24 Na1 O3 C25 175.4(7) . .
Na4 Na1 O3 C25 -25.7(8) 23_656 .
Na4 Na1 O3 C25 154.3(8) 3_656 .
O8 S1 O4 Na3 -1.1(6) . .
C4A S1 O4 Na3 -125.4(9) 22_557 .
C7 S1 O4 Na3 122.8(4) . .
C4B S1 O4 Na3 -124.5(18) 22_557 .
O4 Na3 O4 S1 0.9(4) 7_547 .
OW1 Na3 O4 S1 -151.2(6) . .
OW1 Na3 O4 S1 160.0(6) 7_547 .
O8 Na3 O4 S1 65.1(5) 14_645 .
O8 Na3 O4 S1 -63.5(5) 12_657 .
Na2 Na3 O4 S1 166.8(4) . .
Na2 Na3 O4 S1 -166.8(4) 7_547 .
OW2 Na2 OW1 Na3 80.8(8) . .
Na2 Na2 OW1 Na3 94.1(5) 7_547 .
O7 Na2 OW1 Na3 -94.4(4) . .
O5 Na2 OW1 Na3 -32.1(7) . .
OW1 Na2 OW1 Na3 29.8(3) 7_547 .
OW2 Na2 OW1 Na3 149.4(5) 7_547 .
O1 Na2 OW1 Na3 -160.6(3) 28 .
C23 Na2 OW1 Na3 -79.7(5) . .
C19 Na2 OW1 Na3 -54.8(6) . .
Na5 Na2 OW1 Na3 137.5(3) 25_657 .
OW2 Na2 OW1 Na2 -13.3(7) . 7_547
O7 Na2 OW1 Na2 171.5(4) . 7_547
O5 Na2 OW1 Na2 -126.1(6) . 7_547
OW1 Na2 OW1 Na2 -64.3(5) 7_547 7_547
OW2 Na2 OW1 Na2 55.3(3) 7_547 7_547
O1 Na2 OW1 Na2 105.3(4) 28 7_547
C23 Na2 OW1 Na2 -173.8(4) . 7_547
C19 Na2 OW1 Na2 -148.9(5) . 7_547
Na5 Na2 OW1 Na2 43.4(4) 25_657 7_547
Na3 Na2 OW1 Na2 -94.1(5) . 7_547
O4 Na3 OW1 Na2 111.8(4) 7_547 .
O4 Na3 OW1 Na2 -84.0(5) . .
OW1 Na3 OW1 Na2 -30.8(3) 7_547 .
O8 Na3 OW1 Na2 42.5(7) 14_645 .
O8 Na3 OW1 Na2 -166.4(4) 12_657 .
Na2 Na3 OW1 Na2 -59.0(5) 7_547 .
O4 Na3 OW1 Na2 170.8(5) 7_547 7_547
O4 Na3 OW1 Na2 -25.0(7) . 7_547
OW1 Na3 OW1 Na2 28.2(3) 7_547 7_547
O8 Na3 OW1 Na2 101.5(5) 14_645 7_547
O8 Na3 OW1 Na2 -107.4(4) 12_657 7_547
Na2 Na3 OW1 Na2 59.0(5) . 7_547
OW2 Na2 O5 C19 152.8(7) . .
Na2 Na2 O5 C19 -157.6(5) 7_547 .
OW1 Na2 O5 C19 -69.2(8) . .
O7 Na2 O5 C19 -1.2(6) . .
OW1 Na2 O5 C19 -124.5(6) 7_547 .
OW2 Na2 O5 C19 107.3(11) 7_547 .
O1 Na2 O5 C19 69.4(6) 28 .
C23 Na2 O5 C19 0.9(5) . .
Na5 Na2 O5 C19 120.5(6) 25_657 .
Na3 Na2 O5 C19 -88.0(6) . .
O6 Cu2 O6 C23 -179.9(6) 2_745 .
N1 Cu2 O6 C23 -176.6(9) 2_745 .
N1 Cu2 O6 C23 0.8(5) . .
OW2 Na2 O7 C23 -38.1(11) . .
Na2 Na2 O7 C23 151.1(8) 7_547 .
OW1 Na2 O7 C23 136.6(7) . .
O5 Na2 O7 C23 4.5(6) . .
OW1 Na2 O7 C23 75.7(8) 7_547 .
OW2 Na2 O7 C23 -151.2(6) 7_547 .
O1 Na2 O7 C23 -96.9(6) 28 .
C19 Na2 O7 C23 4.0(5) . .
Na5 Na2 O7 C23 -99.8(6) 25_657 .
Na3 Na2 O7 C23 99.5(6) . .
Na2 Na2 OW2 Na4 -132(3) 7_547 28_656
OW1 Na2 OW2 Na4 -120(3) . 28_656
O7 Na2 OW2 Na4 53(3) . 28_656
O5 Na2 OW2 Na4 12(3) . 28_656
OW1 Na2 OW2 Na4 -73(3) 7_547 28_656
OW2 Na2 OW2 Na4 175(3) 7_547 28_656
O1 Na2 OW2 Na4 108(3) 28 28_656
C23 Na2 OW2 Na4 37(3) . 28_656
C19 Na2 OW2 Na4 21(3) . 28_656
Na5 Na2 OW2 Na4 148(3) 25_657 28_656
Na3 Na2 OW2 Na4 -76(3) . 28_656
Na2 Na2 OW2 Na5 79.4(3) 7_547 25_657
OW1 Na2 OW2 Na5 92.1(7) . 25_657
O7 Na2 OW2 Na5 -95.4(8) . 25_657
O5 Na2 OW2 Na5 -136.6(3) . 25_657
OW1 Na2 OW2 Na5 138.7(4) 7_547 25_657
OW2 Na2 OW2 Na5 26.9(3) 7_547 25_657
O1 Na2 OW2 Na5 -40.0(3) 28 25_657
C23 Na2 OW2 Na5 -110.9(4) . 25_657
C19 Na2 OW2 Na5 -126.8(3) . 25_657
Na3 Na2 OW2 Na5 135.3(3) . 25_657
OW1 Na2 OW2 Na2 12.7(7) . 7_547
O7 Na2 OW2 Na2 -174.8(8) . 7_547
O5 Na2 OW2 Na2 144.0(4) . 7_547
OW1 Na2 OW2 Na2 59.3(4) 7_547 7_547
OW2 Na2 OW2 Na2 -52.5(4) 7_547 7_547
O1 Na2 OW2 Na2 -119.4(3) 28 7_547
C23 Na2 OW2 Na2 169.7(5) . 7_547
C19 Na2 OW2 Na2 153.8(4) . 7_547
Na5 Na2 OW2 Na2 -79.4(3) 25_657 7_547
Na3 Na2 OW2 Na2 55.9(3) . 7_547
O4 S1 O8 Na3 0.4(7) . 14_645
C4A S1 O8 Na3 120.5(11) 22_557 14_645
C7 S1 O8 Na3 -123.1(5) . 14_645
C4B S1 O8 Na3 127.9(13) 22_557 14_645
O6 Cu2 N1 C19 3.1(4) . .
O6 Cu2 N1 C19 -0.1(13) 2_745 .
N1 Cu2 N1 C19 -177.4(5) 2_745 .
O6 Cu2 N1 C1A -178.8(7) . .
O6 Cu2 N1 C1A 177.9(10) 2_745 .
N1 Cu2 N1 C1A 0.7(7) 2_745 .
O6 Cu2 N1 C1B -176.6(9) . .
O6 Cu2 N1 C1B -179.8(11) 2_745 .
N1 Cu2 N1 C1B 2.9(9) 2_745 .
C19 N1 C1A C6A -115.4(13) . .
C1B N1 C1A C6A -72(32) . .
Cu2 N1 C1A C6A 66.6(15) . .
C19 N1 C1A C2A 64.0(13) . .
C1B N1 C1A C2A 107(33) . .
Cu2 N1 C1A C2A -114.1(11) . .
C6A C1A C2A C3A -0.8(15) . .
N1 C1A C2A C3A 179.9(12) . .
C1A C2A C3A C4A 0.5(16) . .
C2A C3A C4A C5A 0(3) . .
C2A C3A C4A S1 173.6(15) . 26_557
C3A C4A C5A C6A 0(3) . .
S1 C4A C5A C6A -174.4(12) 26_557 .
C2A C1A C6A C5A 0.6(18) . .
N1 C1A C6A C5A -180.0(11) . .
C4A C5A C6A C1A 0(2) . .
C19 N1 C1B C6B -78(2) . .
C1A N1 C1B C6B 144(34) . .
Cu2 N1 C1B C6B 101(2) . .
C19 N1 C1B C2B 109(2) . .
C1A N1 C1B C2B -28(30) . .
Cu2 N1 C1B C2B -71(3) . .
C6B C1B C2B C3B 5(4) . .
N1 C1B C2B C3B 177.2(18) . .
C1B C2B C3B C4B -1(4) . .
C2B C3B C4B C5B -4(5) . .
C2B C3B C4B S1 176.4(19) . 26_557
C3B C4B C5B C6B 4(6) . .
S1 C4B C5B C6B -176(3) 26_557 .
C4B C5B C6B C1B 0(4) . .
C2B C1B C6B C5B -4(4) . .
N1 C1B C6B C5B -177(2) . .
O8 S1 C7 C12 -17.0(6) . .
O4 S1 C7 C12 -147.0(5) . .
C4A S1 C7 C12 103.0(7) 22_557 .
C4B S1 C7 C12 93.3(10) 22_557 .
O8 S1 C7 C8 165.7(5) . .
O4 S1 C7 C8 35.7(5) . .
C4A S1 C7 C8 -74.3(7) 22_557 .
C4B S1 C7 C8 -84.0(10) 22_557 .
C12 C7 C8 C9 -1.4(8) . .
S1 C7 C8 C9 175.8(5) . .
C7 C8 C9 C10 0.3(8) . .
C8 C9 C10 C11 0.6(9) . .
C8 C9 C10 N2 179.5(6) . .
C25 N2 C10 C11 -120.6(8) . .
Cu1 N2 C10 C11 61.5(8) 21_757 .
C25 N2 C10 C9 60.6(9) . .
Cu1 N2 C10 C9 -117.3(6) 21_757 .
C9 C10 C11 C12 -0.4(10) . .
N2 C10 C11 C12 -179.2(6) . .
C10 C11 C12 C7 -0.7(10) . .
C8 C7 C12 C11 1.7(9) . .
S1 C7 C12 C11 -175.5(5) . .
Na2 O5 C19 N1 177.8(6) . .
Na2 O5 C19 C23 -1.7(9) . .
C1A N1 C19 O5 -3.6(11) . .
C1B N1 C19 O5 -5.5(12) . .
Cu2 N1 C19 O5 174.7(7) . .
C1A N1 C19 C23 175.9(7) . .
C1B N1 C19 C23 174.0(8) . .
Cu2 N1 C19 C23 -5.7(7) . .
C1A N1 C19 Na2 9(4) . .
C1B N1 C19 Na2 7(4) . .
Cu2 N1 C19 Na2 -173(4) . .
OW2 Na2 C19 O5 -26.8(7) . .
Na2 Na2 C19 O5 36.5(9) 7_547 .
OW1 Na2 C19 O5 123.1(8) . .
O7 Na2 C19 O5 178.5(7) . .
OW1 Na2 C19 O5 55.3(6) 7_547 .
OW2 Na2 C19 O5 -121.2(11) 7_547 .
O1 Na2 C19 O5 -111.1(6) 28 .
C23 Na2 C19 O5 -178.5(8) . .
Na5 Na2 C19 O5 -69.4(6) 25_657 .
Na3 Na2 C19 O5 93.4(6) . .
OW2 Na2 C19 N1 -41(4) . .
Na2 Na2 C19 N1 23(4) 7_547 .
OW1 Na2 C19 N1 109(4) . .
O7 Na2 C19 N1 165(4) . .
O5 Na2 C19 N1 -14(4) . .
OW1 Na2 C19 N1 41(4) 7_547 .
OW2 Na2 C19 N1 -135(4) 7_547 .
O1 Na2 C19 N1 -125(4) 28 .
C23 Na2 C19 N1 168(4) . .
Na5 Na2 C19 N1 -83(4) 25_657 .
Na3 Na2 C19 N1 80(4) . .
OW2 Na2 C19 C23 151.7(5) . .
Na2 Na2 C19 C23 -145.0(7) 7_547 .
OW1 Na2 C19 C23 -58.4(6) . .
O7 Na2 C19 C23 -3.0(4) . .
O5 Na2 C19 C23 178.5(8) . .
OW1 Na2 C19 C23 -126.2(5) 7_547 .
OW2 Na2 C19 C23 57.3(11) 7_547 .
O1 Na2 C19 C23 67.4(4) 28 .
Na5 Na2 C19 C23 109.1(5) 25_657 .
Na3 Na2 C19 C23 -88.1(4) . .
Na2 O7 C23 O6 172.9(6) . .
Na2 O7 C23 C19 -7.1(10) . .
Cu2 O6 C23 O7 176.0(7) . .
Cu2 O6 C23 C19 -4.1(8) . .
Cu2 O6 C23 Na2 -163(2) . .
O5 C19 C23 O7 6.2(11) . .
N1 C19 C23 O7 -173.3(7) . .
Na2 C19 C23 O7 5.0(7) . .
O5 C19 C23 O6 -173.7(7) . .
N1 C19 C23 O6 6.7(9) . .
Na2 C19 C23 O6 -174.9(7) . .
O5 C19 C23 Na2 1.2(7) . .
N1 C19 C23 Na2 -178.4(6) . .
OW2 Na2 C23 O7 152.4(9) . .
Na2 Na2 C23 O7 -64.2(19) 7_547 .
OW1 Na2 C23 O7 -44.0(7) . .
O5 Na2 C23 O7 -174.4(8) . .
OW1 Na2 C23 O7 -113.9(7) 7_547 .
OW2 Na2 C23 O7 36.3(8) 7_547 .
O1 Na2 C23 O7 77.4(6) 28 .
C19 Na2 C23 O7 -173.7(8) . .
Na5 Na2 C23 O7 95.8(7) 25_657 .
Na3 Na2 C23 O7 -80.5(6) . .
OW2 Na2 C23 O6 126(2) . .
Na2 Na2 C23 O6 -90(3) 7_547 .
OW1 Na2 C23 O6 -70(2) . .
O7 Na2 C23 O6 -26(2) . .
O5 Na2 C23 O6 160(2) . .
OW1 Na2 C23 O6 -140(2) 7_547 .
OW2 Na2 C23 O6 10(3) 7_547 .
O1 Na2 C23 O6 51(2) 28 .
C19 Na2 C23 O6 160(3) . .
Na5 Na2 C23 O6 70(2) 25_657 .
Na3 Na2 C23 O6 -106(2) . .
OW2 Na2 C23 C19 -33.9(7) . .
Na2 Na2 C23 C19 109.5(18) 7_547 .
OW1 Na2 C23 C19 129.7(5) . .
O7 Na2 C23 C19 173.7(9) . .
O5 Na2 C23 C19 -0.7(4) . .
OW1 Na2 C23 C19 59.8(5) 7_547 .
OW2 Na2 C23 C19 -150.0(6) 7_547 .
O1 Na2 C23 C19 -108.9(4) 28 .
Na5 Na2 C23 C19 -90.5(5) 25_657 .
Na3 Na2 C23 C19 93.2(4) . .
Na1 O2 C24 O1 -172.9(9) . .
Na4 O2 C24 O1 33.1(18) 3_656 .
Na4 O2 C24 O1 52.1(14) 4_656 .
Na1 O2 C24 C25 7.5(13) . 21_757
Na4 O2 C24 C25 -146.5(9) 3_656 21_757
Na4 O2 C24 C25 -127.5(9) 4_656 21_757
Na4 O2 C24 Na1 -153.9(13) 3_656 .
Na4 O2 C24 Na1 -134.9(10) 4_656 .
Cu1 O1 C24 O2 -179.4(10) . .
Na5 O1 C24 O2 -12.0(19) 1_655 .
Na2 O1 C24 O2 61.4(13) 20 .
Cu1 O1 C24 C25 0.2(12) . 21_757
Na5 O1 C24 C25 167.6(6) 1_655 21_757
Na2 O1 C24 C25 -119.0(8) 20 21_757
Cu1 O1 C24 Na1 155(3) . .
Na5 O1 C24 Na1 -38(4) 1_655 .
Na2 O1 C24 Na1 36(4) 20 .
O3 Na1 C24 O2 -10.3(10) . .
O3 Na1 C24 O2 169.7(10) 21_757 .
O2 Na1 C24 O2 180.000(12) 21_757 .
OW3 Na1 C24 O2 -98.0(9) . .
OW3 Na1 C24 O2 82.0(9) 21_757 .
C25 Na1 C24 O2 -6.8(12) . .
C25 Na1 C24 O2 173.2(12) 21_757 .
C24 Na1 C24 O2 180(2) 21_757 .
Na4 Na1 C24 O2 -163.8(8) 23_656 .
Na4 Na1 C24 O2 16.2(8) 3_656 .
O3 Na1 C24 O1 20(4) . .
O3 Na1 C24 O1 -160(4) 21_757 .
O2 Na1 C24 O1 30(3) . .
O2 Na1 C24 O1 -150(3) 21_757 .
OW3 Na1 C24 O1 -68(4) . .
OW3 Na1 C24 O1 112(4) 21_757 .
C25 Na1 C24 O1 24(4) . .
C25 Na1 C24 O1 -156(4) 21_757 .
C24 Na1 C24 O1 -150(5) 21_757 .
Na4 Na1 C24 O1 -133(4) 23_656 .
Na4 Na1 C24 O1 47(4) 3_656 .
O3 Na1 C24 C25 176.5(5) . 21_757
O3 Na1 C24 C25 -3.5(5) 21_757 21_757
O2 Na1 C24 C25 -173.2(12) . 21_757
O2 Na1 C24 C25 6.8(12) 21_757 21_757
OW3 Na1 C24 C25 88.7(6) . 21_757
OW3 Na1 C24 C25 -91.3(6) 21_757 21_757
C25 Na1 C24 C25 180.000(6) . 21_757
C24 Na1 C24 C25 6.7(14) 21_757 21_757
Na4 Na1 C24 C25 23.0(7) 23_656 21_757
Na4 Na1 C24 C25 -157.0(7) 3_656 21_757
Na1 O3 C25 N2 -172.4(8) . .
Na1 O3 C25 C24 8.1(12) . 21_757
C10 N2 C25 O3 2.9(14) . .
Cu1 N2 C25 O3 -178.8(9) 21_757 .
C10 N2 C25 C24 -177.5(7) . 21_757
Cu1 N2 C25 C24 0.7(10) 21_757 21_757
C10 N2 C25 Na1 -32(4) . .
Cu1 N2 C25 Na1 146(4) 21_757 .
O3 Na1 C25 O3 180.000(8) 21_757 .
O2 Na1 C25 O3 -10.6(9) . .
O2 Na1 C25 O3 169.4(9) 21_757 .
OW3 Na1 C25 O3 81.2(8) . .
OW3 Na1 C25 O3 -98.8(8) 21_757 .
C25 Na1 C25 O3 100(100) 21_757 .
C24 Na1 C25 O3 172.7(11) 21_757 .
C24 Na1 C25 O3 -7.3(11) . .
Na4 Na1 C25 O3 154.5(8) 23_656 .
Na4 Na1 C25 O3 -25.5(8) 3_656 .
O3 Na1 C25 N2 40(4) . .
O3 Na1 C25 N2 -140(4) 21_757 .
O2 Na1 C25 N2 29(4) . .
O2 Na1 C25 N2 -151(4) 21_757 .
OW3 Na1 C25 N2 121(4) . .
OW3 Na1 C25 N2 -59(4) 21_757 .
C25 Na1 C25 N2 140(100) 21_757 .
C24 Na1 C25 N2 -147(4) 21_757 .
C24 Na1 C25 N2 33(4) . .
Na4 Na1 C25 N2 -166(4) 23_656 .
Na4 Na1 C25 N2 14(4) 3_656 .
O3 Na1 C25 C24 -172.7(11) . 21_757
O3 Na1 C25 C24 7.3(11) 21_757 21_757
O2 Na1 C25 C24 176.7(6) . 21_757
O2 Na1 C25 C24 -3.3(6) 21_757 21_757
OW3 Na1 C25 C24 -91.5(6) . 21_757
OW3 Na1 C25 C24 88.5(6) 21_757 21_757
C25 Na1 C25 C24 -72(100) 21_757 21_757
C24 Na1 C25 C24 180.000(6) . 21_757
Na4 Na1 C25 C24 -18.2(6) 23_656 21_757
Na4 Na1 C25 C24 161.8(6) 3_656 21_757
