#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/27/7022735.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_7022735
loop_
_publ_author_name
'Cai, Yuan-Bo'
'Liang, Lei'
'Zhang, Jing'
'Sun, Hao-Ling'
'Zhang, Jun-Long'
_publ_section_title
;
 μ-Hydroxyl trinuclear copper(II) clusters: reactivity and unusual
 formation in the three-component synthesis of 1,2,3-triazoles in aqueous
 media.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5390
_journal_page_last               5400
_journal_paper_doi               10.1039/c3dt32906b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C20 H29 Cu N2 Na2 O14.5 S2'
_chemical_formula_weight         703.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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           SHELXL-97
_cell_angle_alpha                103.382(4)
_cell_angle_beta                 94.177(4)
_cell_angle_gamma                103.844(4)
_cell_formula_units_Z            2
_cell_length_a                   7.8998(4)
_cell_length_b                   11.5756(7)
_cell_length_c                   16.6900(9)
_cell_measurement_reflns_used    3972
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.52
_cell_volume                     1428.30(14)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12691
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  0.8067
_exptl_absorpt_correction_T_min  0.4012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.500
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0976P)²+5.2853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2168
_refine_ls_wR_factor_ref         0.2273
_reflns_number_gt                5019
_reflns_number_total             6590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32906b.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C20 H29 Cu N2 Na2 O14.50 S2'
_cod_database_code               7022735
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.3295(18) -0.2929(10) -0.4605(7) 0.029(2) Uani 0.50 1 d P A 1
H1A H -0.4563 -0.3300 -0.4653 0.035 Uiso 0.50 1 calc PR A 1
C1' C -0.214(2) -0.2660(11) -0.4665(8) 0.034(2) Uani 0.50 1 d P A 2
H1'A H -0.0973 -0.2441 -0.4836 0.041 Uiso 0.50 1 calc PR A 2
C2 C -0.258(2) -0.3268(11) -0.5439(7) 0.030(2) Uani 0.50 1 d P A 1
H2A H -0.1325 -0.2849 -0.5381 0.036 Uiso 0.50 1 calc PR A 1
C2' C -0.3537(19) -0.3531(11) -0.5382(8) 0.029(2) Uani 0.50 1 d P A 2
H2'A H -0.4682 -0.3752 -0.5186 0.035 Uiso 0.50 1 calc PR A 2
C3 C -0.3657(11) -0.2850(6) -0.6090(4) 0.0459(16) Uani 1 1 d . . .
H3A H -0.2968 -0.2740 -0.6538 0.055 Uiso 1 1 calc R A 1
H3B H -0.4721 -0.3502 -0.6326 0.055 Uiso 1 1 calc R A 1
C4 C -0.417(3) -0.1650(13) -0.5734(10) 0.050(4) Uani 0.50 1 d P A 1
H4A H -0.4304 -0.1235 -0.6168 0.060 Uiso 0.50 1 calc PR A 1
H4B H -0.5284 -0.1833 -0.5516 0.060 Uiso 0.50 1 calc PR A 1
C4' C -0.327(3) -0.1427(17) -0.5778(12) 0.054(5) Uiso 0.50 1 d P A 2
H4'A H -0.2010 -0.1056 -0.5709 0.065 Uiso 0.50 1 calc PR A 2
H4'B H -0.3834 -0.1108 -0.6181 0.065 Uiso 0.50 1 calc PR A 2
C5 C -0.274(3) -0.0836(13) -0.5049(10) 0.055(4) Uani 0.50 1 d P A 1
H5A H -0.2947 -0.0028 -0.4861 0.066 Uiso 0.50 1 calc PR A 1
H5B H -0.1601 -0.0739 -0.5242 0.066 Uiso 0.50 1 calc PR A 1
C5' C -0.396(3) -0.1106(15) -0.4948(10) 0.051(4) Uani 0.50 1 d P A 2
H5'A H -0.5195 -0.1540 -0.4997 0.061 Uiso 0.50 1 calc PR A 2
H5'B H -0.3848 -0.0228 -0.4768 0.061 Uiso 0.50 1 calc PR A 2
C6 C -0.2830(13) -0.1511(6) -0.4317(4) 0.056(2) Uani 1 1 d . . .
H6A H -0.1699 -0.1219 -0.3969 0.067 Uiso 1 1 calc R A 1
H6B H -0.3699 -0.1276 -0.3978 0.067 Uiso 1 1 calc R A 1
C7 C -0.3175(9) -0.5308(6) -0.6363(4) 0.0376(13) Uani 1 1 d . A .
H7A H -0.352(11) -0.491(8) -0.674(5) 0.06(2) Uiso 1 1 d . . .
C8 C -0.2016(9) -0.3037(6) -0.3275(4) 0.0400(14) Uani 1 1 d . A .
H8A H -0.201(19) -0.210(13) -0.293(9) 0.14(5) Uiso 1 1 d . . .
C9 C -0.3003(7) -0.6553(5) -0.6610(3) 0.0286(11) Uani 1 1 d . . .
C10 C -0.3559(7) -0.7209(5) -0.7444(3) 0.0292(11) Uani 1 1 d . . .
H10A H -0.392(10) -0.683(7) -0.784(5) 0.044(19) Uiso 1 1 d . . .
C11 C -0.3466(7) -0.8399(5) -0.7723(3) 0.0276(11) Uani 1 1 d . . .
C12 C -0.2802(8) -0.8975(5) -0.7168(4) 0.0332(12) Uani 1 1 d . . .
H12A H -0.2743 -0.9785 -0.7355 0.040 Uiso 1 1 calc R . .
C13 C -0.2237(9) -0.8355(6) -0.6351(4) 0.0377(14) Uani 1 1 d . . .
H13A H -0.1813 -0.8756 -0.5991 0.045 Uiso 1 1 calc R . .
C14 C -0.2286(7) -0.7119(5) -0.6043(3) 0.0307(11) Uani 1 1 d . A .
C15 C -0.1518(7) -0.3654(5) -0.2675(3) 0.0302(11) Uani 1 1 d . . .
C16 C -0.1423(8) -0.3055(5) -0.1843(4) 0.0318(11) Uani 1 1 d . . .
H16A H -0.146(11) -0.217(8) -0.165(5) 0.06(2) Uiso 1 1 d . . .
C17 C -0.0916(8) -0.3542(5) -0.1214(4) 0.0328(12) Uani 1 1 d . . .
C18 C -0.0495(9) -0.4674(6) -0.1425(4) 0.0406(14) Uani 1 1 d . . .
H18A H -0.0157 -0.5018 -0.1009 0.049 Uiso 1 1 calc R . .
C19 C -0.0581(11) -0.5273(6) -0.2240(4) 0.0477(17) Uani 1 1 d . . .
H19A H -0.0277 -0.6017 -0.2367 0.057 Uiso 1 1 calc R . .
C20 C -0.1113(8) -0.4806(5) -0.2896(3) 0.0339(12) Uani 1 1 d . A .
N1 N -0.2239(8) -0.3469(5) -0.4063(3) 0.0424(13) Uani 1 1 d . . .
N2 N -0.2843(8) -0.4630(5) -0.5625(3) 0.0378(12) Uani 1 1 d . . .
O1 O -0.1202(7) -0.5451(4) -0.3668(3) 0.0414(10) Uani 1 1 d . . .
O2 O -0.1680(6) -0.6575(4) -0.5264(2) 0.0406(10) Uani 1 1 d . . .
O3 O -0.1109(6) -0.1570(4) -0.0151(3) 0.0380(9) Uani 1 1 d . . .
O4 O -0.2381(7) -0.3521(5) 0.0113(3) 0.0564(14) Uani 1 1 d . . .
O5 O 0.0787(7) -0.2708(5) 0.0277(3) 0.0546(13) Uani 1 1 d . . .
O6 O -0.4910(7) -0.8458(4) -0.9183(3) 0.0480(12) Uani 1 1 d . . .
O7 O -0.5436(6) -1.0344(4) -0.8780(3) 0.0437(11) Uani 1 1 d . . .
O8 O -0.2600(6) -0.9501(5) -0.9109(3) 0.0475(12) Uani 1 1 d . . .
O9 O 0.1272(10) 0.7944(6) 0.3821(5) 0.083(2) Uani 1 1 d . . .
O10 O 0.5374(8) 0.4937(6) 0.1577(4) 0.0704(16) Uani 1 1 d . . .
O11 O -0.4054(9) -1.2524(6) -0.8210(4) 0.0698(16) Uani 1 1 d . . .
O12 O 0.0580(6) 0.0151(5) 0.1705(3) 0.0469(11) Uani 1 1 d . . .
O13 O -0.6601(7) -1.3922(6) -1.0075(4) 0.0673(16) Uani 1 1 d . . .
O14 O 0.3254(15) 0.8446(12) 0.2436(8) 0.074(4) Uani 0.50 1 d P . .
O15 O -0.066(3) 0.871(2) 0.2684(15) 0.093(7) Uani 0.50 1 d P B 1
O15' O -0.070(4) 0.804(3) 0.230(3) 0.157(16) Uani 0.50 1 d P C 2
S1 S -0.08907(18) -0.27848(13) -0.01717(8) 0.0309(3) Uani 1 1 d . . .
S2 S -0.41467(17) -0.92149(12) -0.87747(8) 0.0270(3) Uani 1 1 d . . .
Na1 Na -0.4268(4) -1.2083(2) -0.95649(16) 0.0453(6) Uani 1 1 d . . .
Na2 Na 0.1894(3) -0.0244(2) 0.04789(14) 0.0369(5) Uani 1 1 d . . .
Cu1 Cu -0.19231(9) -0.50379(6) -0.46486(4) 0.0286(2) Uani 1 1 d . A .
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'
S S 0.1246 0.1234 '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'
Na Na 0.0362 0.0249 '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
N1 C1 C6 112.2(8) . .
N1 C1 C2 101.1(9) . .
C6 C1 C2 107.1(9) . .
N1 C1' C2' 99.6(9) . .
N1 C1' C6 111.3(9) . .
C2' C1' C6 107.3(10) . .
N2 C2 C1 104.6(9) . .
N2 C2 C3 113.8(9) . .
C1 C2 C3 107.2(10) . .
N2 C2' C1' 103.4(9) . .
N2 C2' C3 113.6(9) . .
C1' C2' C3 108.0(10) . .
C4 C3 C4' 26.7(8) . .
C4 C3 C2 114.3(8) . .
C4' C3 C2 106.3(10) . .
C4 C3 C2' 108.7(9) . .
C4' C3 C2' 114.6(9) . .
C2 C3 C2' 28.3(5) . .
C5 C4 C3 108.4(12) . .
C5' C4' C3 109.0(13) . .
C4 C5 C6 105.8(14) . .
C4' C5' C6 106.1(14) . .
C1 C6 C5' 105.8(9) . .
C1 C6 C1' 34.1(6) . .
C5' C6 C1' 117.0(8) . .
C1 C6 C5 114.9(8) . .
C5' C6 C5 36.2(8) . .
C1' C6 C5 103.8(9) . .
N2 C7 C9 125.2(5) . .
N1 C8 C15 125.4(5) . .
C10 C9 C14 119.7(5) . .
C10 C9 C7 117.8(5) . .
C14 C9 C7 122.5(5) . .
C11 C10 C9 121.3(5) . .
C10 C11 C12 119.6(5) . .
C10 C11 S2 121.1(4) . .
C12 C11 S2 119.3(4) . .
C13 C12 C11 120.5(5) . .
C12 C13 C14 121.6(5) . .
O2 C14 C13 118.2(5) . .
O2 C14 C9 124.4(5) . .
C13 C14 C9 117.4(5) . .
C16 C15 C20 120.0(5) . .
C16 C15 C8 116.6(5) . .
C20 C15 C8 123.4(5) . .
C17 C16 C15 121.7(5) . .
C16 C17 C18 118.8(5) . .
C16 C17 S1 120.3(5) . .
C18 C17 S1 120.8(4) . .
C19 C18 C17 120.1(5) . .
C18 C19 C20 122.4(6) . .
O1 C20 C19 118.9(5) . .
O1 C20 C15 124.2(5) . .
C19 C20 C15 117.0(5) . .
C8 N1 C1 119.1(6) . .
C8 N1 C1' 122.8(7) . .
C1 N1 C1' 34.9(6) . .
C8 N1 Cu1 125.8(4) . .
C1 N1 Cu1 112.9(5) . .
C1' N1 Cu1 108.1(5) . .
C7 N2 C2' 121.4(6) . .
C7 N2 C2 122.0(6) . .
C2' N2 C2 29.8(6) . .
C7 N2 Cu1 126.6(4) . .
C2' N2 Cu1 110.6(5) . .
C2 N2 Cu1 108.9(5) . .
C20 O1 Cu1 126.8(4) . .
C14 O2 Cu1 126.9(4) . .
S1 O3 Na2 165.3(3) . 2
S1 O3 Na2 101.2(2) . .
Na2 O3 Na2 89.64(16) 2 .
S1 O3 Na1 92.2(2) . 1_566
Na2 O3 Na1 87.25(15) 2 1_566
Na2 O3 Na1 133.94(19) . 1_566
S1 O4 Na1 102.4(3) . 1_566
S1 O5 Na2 92.3(3) . .
S2 O6 Na1 149.9(3) . 2_433
S2 O6 Na2 89.5(2) . 1_444
Na1 O6 Na2 87.84(17) 2_433 1_444
S2 O7 Na2 105.1(3) . 1_444
S2 O7 Na1 105.8(3) . .
Na2 O7 Na1 111.65(19) 1_444 .
S2 O8 Na2 129.7(3) . 2_544
S2 O8 Na1 92.0(3) . .
Na2 O8 Na1 86.85(17) 2_544 .
O5 S1 O3 111.2(3) . .
O5 S1 O4 113.1(3) . .
O3 S1 O4 111.0(3) . .
O5 S1 C17 107.7(3) . .
O3 S1 C17 107.6(3) . .
O4 S1 C17 105.9(3) . .
O5 S1 Na2 60.1(2) . .
O3 S1 Na2 51.68(19) . .
O4 S1 Na2 138.2(2) . .
C17 S1 Na2 115.4(2) . .
O5 S1 Na1 131.7(2) . 1_566
O3 S1 Na1 60.35(19) . 1_566
O4 S1 Na1 50.6(2) . 1_566
C17 S1 Na1 120.3(2) . 1_566
Na2 S1 Na1 100.43(8) . 1_566
O6 S2 O7 111.2(3) . .
O6 S2 O8 114.1(3) . .
O7 S2 O8 109.8(3) . .
O6 S2 C11 107.7(3) . .
O7 S2 C11 106.7(3) . .
O8 S2 C11 106.9(3) . .
O6 S2 Na2 63.1(2) . 1_444
O7 S2 Na2 48.2(2) . 1_444
O8 S2 Na2 129.7(2) . 1_444
C11 S2 Na2 122.16(19) . 1_444
O6 S2 Na1 125.7(2) . .
O7 S2 Na1 48.8(2) . .
O8 S2 Na1 61.4(2) . .
C11 S2 Na1 125.74(19) . .
Na2 S2 Na1 80.02(8) 1_444 .
O13 Na1 O6 86.4(2) . 2_433
O13 Na1 O11 89.6(2) . .
O6 Na1 O11 167.0(2) 2_433 .
O13 Na1 O4 83.2(2) . 1_544
O6 Na1 O4 108.49(19) 2_433 1_544
O11 Na1 O4 83.3(2) . 1_544
O13 Na1 O7 110.4(2) . .
O6 Na1 O7 87.40(17) 2_433 .
O11 Na1 O7 82.4(2) . .
O4 Na1 O7 160.1(2) 1_544 .
O13 Na1 O3 126.0(2) . 1_544
O6 Na1 O3 78.79(18) 2_433 1_544
O11 Na1 O3 113.4(2) . 1_544
O4 Na1 O3 54.47(15) 1_544 1_544
O7 Na1 O3 120.17(17) . 1_544
O13 Na1 O8 157.4(2) . .
O6 Na1 O8 79.41(17) 2_433 .
O11 Na1 O8 100.3(2) . .
O4 Na1 O8 117.94(18) 1_544 .
O7 Na1 O8 51.85(14) . .
O3 Na1 O8 68.39(14) 1_544 .
O13 Na1 S1 105.10(17) . 1_544
O6 Na1 S1 94.09(15) 2_433 1_544
O11 Na1 S1 98.93(18) . 1_544
O4 Na1 S1 26.98(12) 1_544 1_544
O7 Na1 S1 144.44(15) . 1_544
O3 Na1 S1 27.48(9) 1_544 1_544
O8 Na1 S1 93.46(12) . 1_544
O13 Na1 S2 133.70(18) . .
O6 Na1 S2 80.78(13) 2_433 .
O11 Na1 S2 93.14(18) . .
O4 Na1 S2 143.05(17) 1_544 .
O7 Na1 S2 25.41(11) . .
O3 Na1 S2 94.77(12) 1_544 .
O8 Na1 S2 26.59(9) . .
S1 Na1 S2 119.98(10) 1_544 .
O13 Na1 Na2 134.67(19) . 2_544
O6 Na1 Na2 50.36(14) 2_433 2_544
O11 Na1 Na2 135.6(2) . 2_544
O4 Na1 Na2 97.01(14) 1_544 2_544
O7 Na1 Na2 83.76(13) . 2_544
O3 Na1 Na2 43.61(10) 1_544 2_544
O8 Na1 Na2 40.86(10) . 2_544
S1 Na1 Na2 70.46(7) 1_544 2_544
S2 Na1 Na2 60.69(7) . 2_544
O13 Na1 Na2 86.09(16) . 1_444
O6 Na1 Na2 62.86(14) 2_433 1_444
O11 Na1 Na2 104.52(18) . 1_444
O4 Na1 Na2 166.70(17) 1_544 1_444
O7 Na1 Na2 33.11(11) . 1_444
O3 Na1 Na2 128.58(12) 1_544 1_444
O8 Na1 Na2 71.81(11) . 1_444
S1 Na1 Na2 154.09(9) 1_544 1_444
S2 Na1 Na2 48.55(5) . 1_444
Na2 Na1 Na2 84.98(7) 2_544 1_444
O12 Na2 O8 165.55(19) . 2_544
O12 Na2 O7 92.69(18) . 1_666
O8 Na2 O7 101.46(17) 2_544 1_666
O12 Na2 O3 88.18(17) . 2
O8 Na2 O3 80.65(17) 2_544 2
O7 Na2 O3 129.10(18) 1_666 2
O12 Na2 O3 84.15(17) . .
O8 Na2 O3 86.76(17) 2_544 .
O7 Na2 O3 140.38(18) 1_666 .
O3 Na2 O3 90.36(16) 2 .
O12 Na2 O5 91.84(18) . .
O8 Na2 O5 91.99(19) 2_544 .
O7 Na2 O5 86.28(16) 1_666 .
O3 Na2 O5 144.59(17) 2 .
O3 Na2 O5 54.49(15) . .
O12 Na2 O6 104.63(18) . 1_666
O8 Na2 O6 81.75(17) 2_544 1_666
O7 Na2 O6 54.12(14) 1_666 1_666
O3 Na2 O6 76.48(15) 2 1_666
O3 Na2 O6 163.72(16) . 1_666
O5 Na2 O6 137.03(17) . 1_666
O12 Na2 S2 99.92(14) . 1_666
O8 Na2 S2 91.61(13) 2_544 1_666
O7 Na2 S2 26.68(11) 1_666 1_666
O3 Na2 S2 103.32(13) 2 1_666
O3 Na2 S2 165.78(14) . 1_666
O5 Na2 S2 111.52(13) . 1_666
O6 Na2 S2 27.45(9) 1_666 1_666
O12 Na2 S1 90.14(14) . .
O8 Na2 S1 86.84(15) 2_544 .
O7 Na2 S1 113.87(14) 1_666 .
O3 Na2 S1 117.01(13) 2 .
O3 Na2 S1 27.10(10) . .
O5 Na2 S1 27.60(10) . .
O6 Na2 S1 160.71(14) 1_666 .
S2 Na2 S1 138.73(9) 1_666 .
O12 Na2 Na2 84.56(15) . 2
O8 Na2 Na2 81.07(14) 2_544 2
O7 Na2 Na2 173.67(18) 1_666 2
O3 Na2 Na2 45.26(12) 2 2
O3 Na2 Na2 45.10(11) . 2
O5 Na2 Na2 99.48(14) . 2
O6 Na2 Na2 121.08(15) 1_666 2
S2 Na2 Na2 148.41(13) 1_666 2
S1 Na2 Na2 71.90(8) . 2
O12 Na2 Na1 125.00(16) . 2_544
O8 Na2 Na1 52.29(15) 2_544 2_544
O7 Na2 Na1 91.96(13) 1_666 2_544
O3 Na2 Na1 49.14(12) 2 2_544
O3 Na2 Na1 121.99(13) . 2_544
O5 Na2 Na1 143.15(14) . 2_544
O6 Na2 Na1 41.79(10) 1_666 2_544
S2 Na2 Na1 66.70(7) 1_666 2_544
S1 Na2 Na1 136.10(9) . 2_544
Na2 Na2 Na1 85.00(10) 2 2_544
O12 Na2 Na1 118.21(14) . 1_666
O8 Na2 Na1 75.87(13) 2_544 1_666
O7 Na2 Na1 35.24(12) 1_666 1_666
O3 Na2 Na1 144.14(14) 2 1_666
O3 Na2 Na1 114.65(13) . 1_666
O5 Na2 Na1 63.63(12) . 1_666
O6 Na2 Na1 73.66(11) 1_666 1_666
S2 Na2 Na1 51.43(6) 1_666 1_666
S1 Na2 Na1 88.53(8) . 1_666
Na2 Na2 Na1 150.50(12) 2 1_666
Na1 Na2 Na1 95.02(7) 2_544 1_666
O1 Cu1 O2 88.04(17) . .
O1 Cu1 N1 94.35(19) . .
O2 Cu1 N1 177.46(19) . .
O1 Cu1 N2 175.5(2) . .
O2 Cu1 N2 93.53(19) . .
N1 Cu1 N2 84.0(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.518(12) .
C1 C6 1.543(13) .
C1 C2 1.543(17) .
C1' N1 1.518(12) .
C1' C2' 1.542(18) .
C1' C6 1.560(13) .
C2 N2 1.495(12) .
C2 C3 1.564(14) .
C2' N2 1.488(12) .
C2' C3 1.574(14) .
C3 C4 1.541(15) .
C3 C4' 1.56(2) .
C4 C5 1.51(2) .
C4' C5' 1.53(2) .
C5 C6 1.593(18) .
C5' C6 1.556(17) .
C7 N2 1.269(8) .
C7 C9 1.447(8) .
C8 N1 1.277(8) .
C8 C15 1.440(8) .
C9 C10 1.403(7) .
C9 C14 1.426(7) .
C10 C11 1.369(8) .
C11 C12 1.400(7) .
C11 S2 1.765(5) .
C12 C13 1.371(8) .
C13 C14 1.414(8) .
C14 O2 1.305(7) .
C15 C16 1.388(8) .
C15 C20 1.418(8) .
C16 C17 1.379(8) .
C17 C18 1.401(9) .
C17 S1 1.754(6) .
C18 C19 1.366(9) .
C19 C20 1.408(8) .
C20 O1 1.319(7) .
N1 Cu1 1.935(5) .
N2 Cu1 1.938(5) .
O1 Cu1 1.894(4) .
O2 Cu1 1.899(4) .
O3 S1 1.450(4) .
O3 Na2 2.490(5) 2
O3 Na2 2.497(5) .
O3 Na1 2.730(5) 1_566
O4 S1 1.458(5) .
O4 Na1 2.485(6) 1_566
O5 S1 1.447(5) .
O5 Na2 2.708(6) .
O6 S2 1.437(4) .
O6 Na1 2.405(5) 2_433
O6 Na2 2.779(6) 1_444
O7 S2 1.450(5) .
O7 Na2 2.407(5) 1_444
O7 Na1 2.543(6) .
O8 S2 1.456(4) .
O8 Na2 2.363(5) 2_544
O8 Na1 2.857(6) .
O11 Na1 2.433(6) .
O12 Na2 2.361(5) .
O13 Na1 2.389(7) .
S1 Na2 3.122(3) .
S1 Na1 3.140(3) 1_566
S2 Na2 3.117(3) 1_444
S2 Na1 3.251(3) .
Na1 O6 2.405(5) 2_433
Na1 O4 2.485(6) 1_544
Na1 O3 2.730(5) 1_544
Na1 S1 3.140(3) 1_544
Na1 Na2 3.606(4) 2_544
Na1 Na2 4.096(4) 1_444
Na2 O8 2.363(5) 2_544
Na2 O7 2.407(5) 1_666
Na2 O3 2.490(5) 2
Na2 O6 2.779(6) 1_666
Na2 S2 3.117(3) 1_666
Na2 Na2 3.515(5) 2
Na2 Na1 3.606(4) 2_544
Na2 Na1 4.096(4) 1_666
