#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202255.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2202255
loop_
_publ_author_name
'Golobi\<c, Amalija'
'Klan\<car, Karmen'
'\<Segedin, Primo\<z'
_publ_section_title
;
 <i>catena</i>-Poly[disodium
 [[tris(formato-\k<i>O</i>)copper(II)]-\m~2~-formato-\k^2^<i>O</i>:<i>O</i>']],
 with partial substitution of formate by acetate,
 Na~2<i>n~</i>[Cu(O~2~CH)~4{-~<i>x</i>}(O~2~CCH~3~)~<i>x~</i>]~<i>n~</i>
 (<i>x</i> = 0.28)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m165
_journal_page_last               m167
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Na2 [Cu (C H O2)3.72 (C2 H3 O2)0.28]'
_chemical_formula_moiety         '2(Na 1+), C4.28 H4.56 Cu1 O8 2-'
_chemical_formula_sum            'C4.28 H4.56 Cu Na2 O8'
_chemical_formula_weight         293.58
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90.00
_cell_angle_beta                 96.993(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0867(4)
_cell_length_b                   9.4514(4)
_cell_length_c                   13.8277(8)
_cell_measurement_reflns_used    2160
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     919.28(8)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        DENZO--SMN
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  Xtal3.6
_computing_structure_refinement  'Xtal3.6 (Hall et al., 1999)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full .988
_diffrn_measured_fraction_theta_max .988
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .026
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12602
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.49
_exptl_absorpt_correction_T_max  0.593
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO--SMN; Otwinovski & Minor, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             581.02
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         .52
_refine_diff_density_min         -.83
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.26
_refine_ls_goodness_of_fit_ref   1.27
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2019
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .029
_refine_ls_R_factor_gt           .026
_refine_ls_shift/su_max          .00
_refine_ls_shift/su_mean         .0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
REGINA weighting scheme (Wang & Robertson, 1985)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .019
_refine_ls_wR_factor_ref         .018
_reflns_number_gt                1947
_reflns_number_total             2069
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    ya6153.cif
_[local]_cod_data_source_block   I
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_[local]_cod_cif_authors_sg_Hall -p_2ybc
_[local]_cod_chemical_formula_sum_orig 'C4.28 H4.56 Cu1 Na2 O8'
_cod_database_code               2202255
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,1/2-z
-x,-y,-z
+x,1/2-y,1/2+z
loop_
_atom_site_label
_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
Cu .45912(2) .271510(10) .815910(10) .01988(11) Uani 1.00000
Na1 .86246(6) .53549(5) .38067(4) .0287(2) Uani 1.00000
Na2 .36454(6) -.04844(5) .88281(4) .0292(2) Uani 1.00000
O11 .57597(12) .22579(8) .69824(6) .0239(4) Uani 1.00000
O12 .51143(13) .00187(9) .73108(7) .0309(4) Uani 1.00000
O21 .35036(12) .33218(9) .93095(7) .0297(4) Uani 1.00000
O22 .35322(12) .12659(9) 1.01174(6) .0276(4) Uani 1.00000
O31 .20493(12) .27526(9) .73715(7) .0301(4) Uani 1.00000
O32 .10223(12) .08245(10) .80815(7) .0344(4) Uani 1.00000
O41 .69090(13) .19371(11) .89177(7) .0347(4) Uani 1.00000
O42 .88384(13) .16723(12) 1.02695(8) .0399(5) Uani 1.00000
C1 .57681(18) .09481(13) .68162(9) .0260(5) Uani 1.00000
C2 .31543(16) .25354(13) 1.00014(9) .0239(5) Uani 1.00000
C3 .08125(17) .18544(16) .75337(10) .0342(6) Uani 1.00000
C4 .78898(19) .24076(16) .96580(10) .0331(7) Uani 1.00000
H1 .631(3) .070(2) .6313(19) .042(5) Uiso 1.00000
H2 .255(2) .303(2) 1.0497(14) .032(4) Uiso 1.00000
H3 -.035(4) .201(2) .7202(18) .046(5) Uiso 1.00000
C41 .8518(8) .3942(6) .9528(4) .043(3) Uiso .284(13)
H4 .767(4) .330(4) .979(2) .043(3) Uiso .716(13)
H41 .93368 .39690 .89758 .043(3) Uiso .284(13)
H42 .74138 .45572 .93813 .043(3) Uiso .284(13)
H43 .93446 .43249 1.01245 .043(3) Uiso .284(13)
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu .02128(11) .01892(11) .01975(11) .00162(4) .00371(6) .00246(4)
Na1 .0288(2) .0280(2) .0308(3) .00217(17) .00996(18) -.00075(18)
Na2 .0306(2) .0261(2) .0311(3) -.00397(17) .00460(18) .00033(18)
O11 .0294(4) .0184(4) .0247(4) .0006(3) .0067(3) .0019(3)
O12 .0419(4) .0186(4) .0351(5) .0003(3) .0166(4) -.0003(4)
O21 .0383(4) .0257(4) .0268(4) .0026(3) .0107(3) .0033(4)
O22 .0326(4) .0256(5) .0249(4) .0009(3) .0038(3) -.0030(3)
O31 .0231(4) .0361(5) .0307(5) -.0018(3) .0019(3) .0111(4)
O32 .0295(4) .0365(5) .0376(5) .0027(3) .0056(4) -.0107(4)
O41 .0338(5) .0378(5) .0306(5) .0108(4) -.0035(4) -.0024(4)
O42 .0329(4) .0509(6) .0342(5) -.0011(4) -.0034(4) -.0117(4)
C1 .0346(5) .0204(6) .0246(6) .0033(5) .0105(5) -.0007(5)
C2 .0248(5) .0279(6) .0197(6) .0002(4) .0048(4) -.0008(5)
C3 .0200(6) .0460(7) .0357(7) -.0045(5) -.0012(5) .0142(6)
C4 .0367(7) .0307(8) .0305(7) .0053(5) -.0017(6) .0021(6)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H 0 0 'Int. Tables Vol IV Tables 2.2B and 2.3.1'
Cu .263 1.266 'Int. Tables Vol IV Tables 2.2B and 2.3.1'
O .008 .006 'Int. Tables Vol IV Tables 2.2B and 2.3.1'
C .002 .002 'Int. Tables Vol IV Tables 2.2B and 2.3.1'
Na .03 .025 'Int. Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O11 Cu O21 . . 175.40(4) yes
O11 Cu O31 . . 89.74(4) yes
O11 Cu O41 . . 87.18(4) yes
O11 Cu O12 . '2 656' 84.94(3) yes
O21 Cu O31 . . 91.15(4) yes
O21 Cu O41 . . 93.57(4) yes
O21 Cu O12 . '2 656' 90.61(4) yes
O31 Cu O41 . . 159.16(4) yes
O31 Cu O12 . '2 656' 86.30(3) yes
O41 Cu O12 . '2 656' 113.91(4) yes
O22 Na1 O42 '2 656' '2 756' 88.66(4) ?
O22 Na1 O31 '2 656' '3 666' 93.62(3) ?
O22 Na1 Na2 '2 656' '4 554' 43.60(2) ?
O22 Na1 O41 '2 656' '4 554' 85.53(3) ?
O22 Na1 O32 '2 656' '4 654' 166.72(4) ?
O42 Na1 O31 '2 756' '3 666' 92.75(4) ?
O42 Na1 Na2 '2 756' '4 554' 131.00(3) ?
O42 Na1 O41 '2 756' '4 554' 138.56(4) ?
O42 Na1 O32 '2 756' '4 654' 86.57(4) ?
O31 Na1 Na2 '3 666' '4 554' 82.25(2) ?
O31 Na1 O41 '3 666' '4 554' 128.52(3) ?
O31 Na1 O32 '3 666' '4 654' 98.98(4) ?
Na2 Na1 O41 '4 554' '4 554' 62.33(2) ?
Na2 Na1 O32 '4 554' '4 654' 142.42(3) ?
O41 Na1 O32 '4 554' '4 654' 89.86(4) ?
O12 Na2 O22 . . 122.58(3) ?
O12 Na2 O32 . . 85.38(4) ?
O12 Na2 O11 . '2 646' 70.84(3) ?
O12 Na2 O22 . '3 657' 99.46(3) ?
O12 Na2 O42 . '3 657' 151.78(4) ?
O12 Na2 Na1 . 4 57.86(2) ?
O22 Na2 O32 . . 82.54(3) ?
O22 Na2 O11 . '2 646' 159.98(4) ?
O22 Na2 O22 . '3 657' 82.31(3) ?
O22 Na2 O42 . '3 657' 81.63(4) ?
O22 Na2 Na1 . 4 95.99(3) ?
O32 Na2 O11 . '2 646' 115.00(4) ?
O32 Na2 O22 . '3 657' 164.33(4) ?
O32 Na2 O42 . '3 657' 83.72(4) ?
O32 Na2 Na1 . 4 135.34(3) ?
O11 Na2 O22 '2 646' '3 657' 80.62(3) ?
O11 Na2 O42 '2 646' '3 657' 90.45(4) ?
O11 Na2 Na1 '2 646' 4 78.49(2) ?
O22 Na2 O42 '3 657' '3 657' 98.00(4) ?
O22 Na2 Na1 '3 657' 4 43.07(2) ?
O42 Na2 Na1 '3 657' 4 140.51(3) ?
Cu O11 C1 . . 112.32(8) ?
Cu O11 Na2 . '2 656' 107.38(4) ?
C1 O11 Na2 . '2 656' 139.60(8) ?
Na2 O12 C1 . . 145.23(8) ?
Na2 O12 Cu . '2 646' 96.84(3) ?
C1 O12 Cu . '2 646' 117.72(9) ?
Cu O21 C2 . . 125.71(8) ?
Na2 O22 C2 . . 126.11(8) ?
Na2 O22 Na1 . '2 646' 106.71(4) ?
Na2 O22 Na2 . '3 657' 97.69(3) ?
C2 O22 Na1 . '2 646' 106.41(8) ?
C2 O22 Na2 . '3 657' 121.34(7) ?
Na1 O22 Na2 '2 646' '3 657' 93.33(3) ?
Cu O31 C3 . . 119.60(8) ?
Cu O31 Na1 . '3 666' 118.15(4) ?
C3 O31 Na1 . '3 666' 122.12(8) ?
Na2 O32 C3 . . 135.42(8) ?
Na2 O32 Na1 . '4 455' 97.82(4) ?
C3 O32 Na1 . '4 455' 126.63(8) ?
Cu O41 C4 . . 130.24(10) ?
Cu O41 Na1 . 4 131.93(5) ?
C4 O41 Na1 . 4 97.63(8) ?
C4 O42 Na1 . '2 746' 164.34(10) ?
C4 O42 Na2 . '3 657' 103.54(9) ?
Na1 O42 Na2 '2 746' '3 657' 91.60(4) ?
O11 C1 O12 . . 125.92(12) yes
O11 C1 H1 . . 115.2(15) ?
O12 C1 H1 . . 118.9(15) ?
O21 C2 O22 . . 127.74(12) yes
O21 C2 H2 . . 113.5(11) ?
O22 C2 H2 . . 118.7(11) ?
O31 C3 O32 . . 127.43(11) yes
O31 C3 H3 . . 114.1(14) ?
O32 C3 H3 . . 118.5(14) ?
O41 C4 O42 . . 124.50(14) yes
O41 C4 C41 . . 112.4(2) yes
O41 C4 H4 . . 114.6(18) yes
O42 C4 C41 . . 118.2(2) yes
O42 C4 H4 . . 119.7(19) yes
C4 C41 H41 . . 108.3(4) ?
C4 C41 H42 . . 110.6(4) ?
C4 C41 H43 . . 112.8(4) ?
H4 C41 H41 . . 138(2) ?
H4 C41 H42 . . 86(2) ?
H4 C41 H43 . . 104.2(19) ?
H41 C41 H42 . . 110.3(5) ?
H41 C41 H43 . . 106.0(5) ?
H42 C41 H43 . . 108.9(5) ?
C4 H4 C41 . . 113(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu O11 . 1.9616(9) yes
Cu O21 . 1.9370(10) yes
Cu O31 . 1.9886(8) yes
Cu O41 . 1.9798(9) yes
Cu O12 '2 656' 2.2889(9) yes
Na1 O22 '2 656' 2.4176(10) yes
Na1 O42 '2 756' 2.4198(11) yes
Na1 O31 '3 666' 2.4274(10) yes
Na1 Na2 '4 554' 3.5345(6) ?
Na1 O41 '4 554' 2.4980(11) yes
Na1 O32 '4 654' 2.3559(11) yes
Na2 O12 . 2.4987(11) yes
Na2 O22 . 2.4406(10) yes
Na2 O32 . 2.3631(10) yes
Na2 O11 '2 646' 2.4702(9) yes
Na2 O22 '3 657' 2.4417(9) yes
Na2 O42 '3 657' 2.5398(12) yes
O11 C1 . 1.2592(14) yes
O12 C1 . 1.2374(16) yes
O21 C2 . 1.2597(16) yes
O22 C2 . 1.2356(15) yes
O31 C3 . 1.2598(16) yes
O32 C3 . 1.2312(17) yes
O41 C4 . 1.2472(16) yes
O42 C4 . 1.2294(17) yes
C1 H1 . .87(3) ?
C2 H2 . .97(2) ?
C3 H3 . .91(2) ?
C4 C41 . 1.534(6) yes
C4 H4 . .88(4) ?
C41 H4 . .95(3) ?
C41 H41 . 1.014 ?
C41 H42 . .976 ?
C41 H43 . 1.019 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
O11 Cu Na2 O12 . . . . -2.04(3)
O11 Cu Na2 O22 . . . . 163.63(3)
O11 Cu Na2 O32 . . . . -103.52(4)
O11 Cu Na2 O11 . . . '2 646' -.91(4)
O11 Cu Na2 O22 . . . '3 657' 89.38(4)
O11 Cu Na2 O42 . . . '3 657' -150.07(5)
O11 Cu Na2 Na1 . . . 4 59.67(3)
O21 Cu Na2 O12 . . . . 178.69(3)
O21 Cu Na2 O22 . . . . -15.64(3)
O21 Cu Na2 O32 . . . . 77.22(4)
O21 Cu Na2 O11 . . . '2 646' 179.82(4)
O21 Cu Na2 O22 . . . '3 657' -89.89(4)
O21 Cu Na2 O42 . . . '3 657' 30.66(5)
O21 Cu Na2 Na1 . . . 4 -119.60(3)
O31 Cu Na2 O12 . . . . 87.41(4)
O31 Cu Na2 O22 . . . . -106.92(4)
O31 Cu Na2 O32 . . . . -14.07(4)
O31 Cu Na2 O11 . . . '2 646' 88.54(4)
O31 Cu Na2 O22 . . . '3 657' 178.83(4)
O31 Cu Na2 O42 . . . '3 657' -60.62(5)
O31 Cu Na2 Na1 . . . 4 149.11(3)
O41 Cu Na2 O12 . . . . -86.14(4)
O41 Cu Na2 O22 . . . . 79.53(4)
O41 Cu Na2 O32 . . . . 172.38(4)
O41 Cu Na2 O11 . . . '2 646' -85.01(4)
O41 Cu Na2 O22 . . . '3 657' 5.28(4)
O41 Cu Na2 O42 . . . '3 657' 125.82(5)
O41 Cu Na2 Na1 . . . 4 -24.44(3)
O12 Cu Na2 O12 '2 656' . . . 121.7(2)
O12 Cu Na2 O22 '2 656' . . . -72.6(2)
O12 Cu Na2 O32 '2 656' . . . 20.3(2)
O12 Cu Na2 O11 '2 656' . . '2 646' 122.9(2)
O12 Cu Na2 O22 '2 656' . . '3 657' -146.8(2)
O12 Cu Na2 O42 '2 656' . . '3 657' -26.3(2)
O12 Cu Na2 Na1 '2 656' . . 4 -176.6(2)
Na2 Cu O11 C1 . . . . 1.61(8)
Na2 Cu O11 Na2 . . . '2 656' 173.95(3)
O21 Cu O11 Na2 . . . '2 656' -15.2(4)
O31 Cu O11 C1 . . . . -86.49(8)
O31 Cu O11 Na2 . . . '2 656' 85.84(4)
O41 Cu O11 C1 . . . . 72.89(8)
O41 Cu O11 Na2 . . . '2 656' -114.78(4)
O12 Cu O11 C1 '2 656' . . . -172.80(8)
O12 Cu O11 Na2 '2 656' . . '2 656' -.47(3)
Na2 Cu O21 C2 . . . . 13.73(9)
O31 Cu O21 C2 . . . . 101.81(9)
O41 Cu O21 C2 . . . . -57.88(9)
O12 Cu O21 C2 '2 656' . . . -171.88(9)
Na2 Cu O31 C3 . . . . 16.69(10)
Na2 Cu O31 Na1 . . . '3 666' -167.29(5)
O11 Cu O31 C3 . . . . 115.52(11)
O11 Cu O31 Na1 . . . '3 666' -68.46(5)
O21 Cu O31 C3 . . . . -68.99(11)
O21 Cu O31 Na1 . . . '3 666' 107.03(5)
O41 Cu O31 C3 . . . . 34.16(18)
O41 Cu O31 Na1 . . . '3 666' -149.82(10)
O12 Cu O31 C3 '2 656' . . . -159.53(11)
O12 Cu O31 Na1 '2 656' . . '3 666' 16.49(5)
Na2 Cu O41 C4 . . . . -124.50(12)
Na2 Cu O41 Na1 . . . 4 49.15(5)
O11 Cu O41 C4 . . . . 135.28(12)
O11 Cu O41 Na1 . . . 4 -51.07(6)
O21 Cu O41 C4 . . . . -40.18(12)
O21 Cu O41 Na1 . . . 4 133.47(6)
O31 Cu O41 C4 . . . . -142.90(13)
O31 Cu O41 Na1 . . . 4 30.76(16)
O12 Cu O41 C4 '2 656' . . . 52.08(13)
O12 Cu O41 Na1 '2 656' . . 4 -134.27(6)
Na2 Cu O12 Na2 . . '2 656' '2 656' -124.0(2)
O11 Cu O12 Na2 . . '2 656' '2 656' .44(3)
O21 Cu O12 Na2 . . '2 656' '2 656' 179.27(3)
O31 Cu O12 Na2 . . '2 656' '2 656' -89.62(4)
O41 Cu O12 Na2 . . '2 656' '2 656' 85.09(4)
O42 Na1 O22 Na2 '2 756' . '2 656' '2 656' -93.49(4)
O42 Na1 O22 Na2 '2 756' . '2 656' '4 554' 167.46(4)
O31 Na1 O22 Na2 '3 666' . '2 656' '2 656' 173.84(3)
O31 Na1 O22 Na2 '3 666' . '2 656' '4 554' 74.78(3)
Na2 Na1 O22 Na2 '4 554' . '2 656' '2 656' 99.06(4)
Na2 Na1 O22 Na2 '4 554' . '2 656' '4 554' .000(16)
O41 Na1 O22 Na2 '4 554' . '2 656' '2 656' 45.45(4)
O41 Na1 O22 Na2 '4 554' . '2 656' '4 554' -53.61(3)
O32 Na1 O22 Na2 '4 654' . '2 656' '2 656' -24.56(17)
O32 Na1 O22 Na2 '4 654' . '2 656' '4 554' -123.62(15)
O22 Na1 Na2 O22 '2 656' . '4 554' '2 656' .00(4)
O42 Na1 Na2 O22 '2 756' . '4 554' '2 656' -16.72(5)
O31 Na1 Na2 O22 '3 666' . '4 554' '2 656' -103.61(4)
O41 Na1 Na2 O22 '4 554' . '4 554' '2 656' 115.03(4)
O32 Na1 Na2 O22 '4 654' . '4 554' '2 656' 161.72(6)
Cu Na2 O12 C1 . . . . 4.84(13)
Cu Na2 O12 Cu . . . '2 646' 178.69(4)
O22 Na2 O12 C1 . . . . -10.81(15)
O22 Na2 O12 Cu . . . '2 646' 163.04(3)
O32 Na2 O12 C1 . . . . 67.29(14)
O32 Na2 O12 Cu . . . '2 646' -118.85(4)
O11 Na2 O12 C1 '2 646' . . . -174.22(15)
O11 Na2 O12 Cu '2 646' . . '2 646' -.37(3)
O22 Na2 O12 C1 '3 657' . . . -97.69(14)
O22 Na2 O12 Cu '3 657' . . '2 646' 76.17(3)
O42 Na2 O12 C1 '3 657' . . . 134.81(14)
O42 Na2 O12 Cu '3 657' . . '2 646' -51.33(9)
Na1 Na2 O12 C1 4 . . . -86.02(14)
Na1 Na2 O12 Cu 4 . . '2 646' 87.84(3)
Cu Na2 O22 C2 . . . . 27.73(9)
Cu Na2 O22 Na1 . . . '2 646' 153.47(3)
Cu Na2 O22 Na2 . . . '3 657' -110.69(3)
O12 Na2 O22 C2 . . . . 42.08(10)
O12 Na2 O22 Na1 . . . '2 646' 167.82(3)
O12 Na2 O22 Na2 . . . '3 657' -96.34(4)
O32 Na2 O22 C2 . . . . -37.55(10)
O32 Na2 O22 Na1 . . . '2 646' 88.19(4)
O32 Na2 O22 Na2 . . . '3 657' -175.97(4)
O11 Na2 O22 C2 '2 646' . . . 170.12(10)
O11 Na2 O22 Na1 '2 646' . . '2 646' -64.14(11)
O11 Na2 O22 Na2 '2 646' . . '3 657' 31.70(12)
O22 Na2 O22 C2 '3 657' . . . 138.42(10)
O22 Na2 O22 Na1 '3 657' . . '2 646' -95.84(4)
O22 Na2 O22 Na2 '3 657' . . '3 657' .00(3)
O42 Na2 O22 C2 '3 657' . . . -122.26(10)
O42 Na2 O22 Na1 '3 657' . . '2 646' 3.48(4)
O42 Na2 O22 Na2 '3 657' . . '3 657' 99.31(4)
Na1 Na2 O22 C2 4 . . . 97.48(9)
Na1 Na2 O22 Na1 4 . . '2 646' -136.78(3)
Na1 Na2 O22 Na2 4 . . '3 657' -40.94(3)
Cu Na2 O32 C3 . . . . 21.81(13)
Cu Na2 O32 Na1 . . . '4 455' -154.05(4)
O12 Na2 O32 C3 . . . . -34.26(14)
O12 Na2 O32 Na1 . . . '4 455' 149.89(4)
O22 Na2 O32 C3 . . . . 89.48(14)
O22 Na2 O32 Na1 . . . '4 455' -86.37(4)
O11 Na2 O32 C3 '2 646' . . . -100.62(14)
O11 Na2 O32 Na1 '2 646' . . '4 455' 83.52(5)
O22 Na2 O32 C3 '3 657' . . . 74.6(2)
O22 Na2 O32 Na1 '3 657' . . '4 455' -101.31(15)
O42 Na2 O32 C3 '3 657' . . . 171.82(14)
O42 Na2 O32 Na1 '3 657' . . '4 455' -4.04(4)
Na1 Na2 O32 C3 4 . . . -1.50(16)
Na1 Na2 O32 Na1 4 . . '4 455' -177.36(3)
Cu Na2 O11 Cu . . '2 646' '2 646' -.56(5)
O12 Na2 O11 Cu . . '2 646' '2 646' .45(3)
O22 Na2 O11 Cu . . '2 646' '2 646' -134.92(9)
O32 Na2 O11 Cu . . '2 646' '2 646' 75.62(5)
O22 Na2 O11 Cu '3 657' . '2 646' '2 646' -103.06(4)
O42 Na2 O11 Cu '3 657' . '2 646' '2 646' 158.90(4)
Na1 Na2 O11 Cu 4 . '2 646' '2 646' -59.28(3)
Cu Na2 O22 Na2 . . '3 657' '3 657' 63.11(3)
Cu Na2 O22 Na1 . . '3 657' 4 -44.26(3)
O12 Na2 O22 Na2 . . '3 657' '3 657' 121.90(3)
O12 Na2 O22 Na1 . . '3 657' 4 14.53(4)
O22 Na2 O22 Na2 . . '3 657' '3 657' .00(3)
O22 Na2 O22 Na1 . . '3 657' 4 -107.37(3)
O32 Na2 O22 Na2 . . '3 657' '3 657' 14.94(16)
O32 Na2 O22 Na1 . . '3 657' 4 -92.43(15)
O11 Na2 O22 Na2 '2 646' . '3 657' '3 657' -169.49(4)
O11 Na2 O22 Na1 '2 646' . '3 657' 4 83.14(3)
O42 Na2 O22 Na2 '3 657' . '3 657' '3 657' -80.36(4)
O42 Na2 O22 Na1 '3 657' . '3 657' 4 172.27(4)
Na1 Na2 O22 Na2 4 . '3 657' '3 657' 107.37(4)
Na1 Na2 O22 Na1 4 . '3 657' 4 .000(19)
Cu Na2 O42 Na1 . . '3 657' '4 455' 45.10(6)
O12 Na2 O42 Na1 . . '3 657' '4 455' -64.01(9)
O22 Na2 O42 Na1 . . '3 657' '4 455' 87.25(4)
O32 Na2 O42 Na1 . . '3 657' '4 455' 3.90(4)
O11 Na2 O42 Na1 '2 646' . '3 657' '4 455' -111.21(4)
O22 Na2 O42 Na1 '3 657' . '3 657' '4 455' 168.20(4)
Na1 Na2 O42 Na1 4 . '3 657' '4 455' 176.51(3)
Cu Na2 Na1 O41 . . 4 . 20.61(3)
Cu Na2 Na1 O22 . . 4 '3 657' 135.64(3)
O12 Na2 Na1 O41 . . 4 . 81.96(4)
O12 Na2 Na1 O22 . . 4 '3 657' -163.01(4)
O22 Na2 Na1 O41 . . 4 . -43.04(4)
O22 Na2 Na1 O22 . . 4 '3 657' 71.99(4)
O32 Na2 Na1 O41 . . 4 . 42.40(5)
O32 Na2 Na1 O22 . . 4 '3 657' 157.43(6)
O11 Na2 Na1 O41 '2 646' . 4 . 156.45(4)
O11 Na2 Na1 O22 '2 646' . 4 '3 657' -88.53(4)
O22 Na2 Na1 O41 '3 657' . 4 . -115.03(4)
O22 Na2 Na1 O22 '3 657' . 4 '3 657' .00(4)
O42 Na2 Na1 O41 '3 657' . 4 . -127.12(6)
O42 Na2 Na1 O22 '3 657' . 4 '3 657' -12.10(6)
Cu O11 C1 O12 . . . . .73(15)
Cu O11 C1 H1 . . . . -178.0(15)
Na2 O11 C1 O12 '2 656' . . . -167.94(8)
Na2 O11 C1 H1 '2 656' . . . 13.4(16)
Cu O11 Na2 O12 . . '2 656' '2 656' .45(3)
Cu O11 Na2 O22 . . '2 656' '2 656' -134.92(9)
Cu O11 Na2 Na1 . . '2 656' '3 666' -59.28(3)
C1 O11 Na2 O12 . . '2 656' '2 656' 169.47(12)
C1 O11 Na2 O22 . . '2 656' '2 656' 34.10(18)
C1 O11 Na2 Na1 . . '2 656' '3 666' 109.74(12)
Na2 O12 C1 O11 . . . . -5.4(2)
Na2 O12 C1 H1 . . . . 173.2(16)
Cu O12 C1 O11 '2 646' . . . -178.54(9)
Cu O12 C1 H1 '2 646' . . . .1(16)
Na2 O12 Cu O11 . . '2 646' '2 646' .44(3)
C1 O12 Cu O11 . . '2 646' '2 646' 176.49(9)
Cu O21 C2 O22 . . . . 4.88(17)
Cu O21 C2 H2 . . . . -177.1(11)
Na2 O22 C2 O21 . . . . -31.88(17)
Na2 O22 C2 H2 . . . . 150.2(11)
Na1 O22 C2 H2 '2 646' . . . 24.3(11)
Na2 O22 C2 O21 '3 657' . . . 97.77(13)
Na2 O22 C2 H2 '3 657' . . . -80.2(11)
Na2 O22 Na1 Na2 . . '2 646' '3 657' 99.06(4)
C2 O22 Na1 Na2 . . '2 646' '3 657' -124.07(8)
Na2 O22 Na1 Na2 '3 657' . '2 646' '3 657' .000(17)
Na2 O22 Na2 O42 . . '3 657' . 80.36(4)
Na2 O22 Na2 Na1 . . '3 657' '2 646' -107.37(4)
Na2 O22 Na2 O22 . . '3 657' '3 657' .00(3)
C2 O22 Na2 O42 . . '3 657' . -60.75(10)
C2 O22 Na2 Na1 . . '3 657' '2 646' 111.51(10)
C2 O22 Na2 O22 . . '3 657' '3 657' -141.12(10)
Na1 O22 Na2 O42 '2 646' . '3 657' . -172.27(4)
Na1 O22 Na2 Na1 '2 646' . '3 657' '2 646' .000(17)
Na1 O22 Na2 O22 '2 646' . '3 657' '3 657' 107.37(3)
Cu O31 C3 O32 . . . . -7.4(2)
Cu O31 C3 H3 . . . . 172.3(17)
Na1 O31 C3 O32 '3 666' . . . 176.73(12)
Na1 O31 C3 H3 '3 666' . . . -3.6(17)
Cu O31 Na1 Na2 . . '3 666' '2 656' 28.04(4)
C3 O31 Na1 Na2 . . '3 666' '2 656' -156.04(11)
Na2 O32 C3 O31 . . . . -18.1(2)
Na2 O32 C3 H3 . . . . 162.2(17)
Na1 O32 C3 O31 '4 455' . . . 156.74(12)
Na1 O32 C3 H3 '4 455' . . . -23.0(18)
Na2 O32 Na1 O42 . . '4 455' '3 657' 4.22(4)
C3 O32 Na1 O42 . . '4 455' '3 657' -172.16(12)
Cu O41 C4 O42 . . . . 152.38(11)
Cu O41 C4 C41 . . . . -52.9(3)
Cu O41 C4 H4 . . . . -15(2)
Na1 O41 C4 O42 4 . . . -22.86(16)
Na1 O41 C4 C41 4 . . . 131.9(2)
Na1 O41 C4 H4 4 . . . 170(2)
Cu O41 Na1 Na2 . . 4 . -48.44(6)
Cu O41 Na1 O22 . . 4 '3 657' -87.25(7)
C4 O41 Na1 Na2 . . 4 . 126.68(9)
C4 O41 Na1 O22 . . 4 '3 657' 87.86(8)
Na1 O42 C4 O41 '2 746' . . . 92.2(4)
Na1 O42 C4 C41 '2 746' . . . -61.2(5)
Na1 O42 C4 H4 '2 746' . . . -101(2)
Na2 O42 C4 O41 '3 657' . . . -72.77(15)
Na2 O42 C4 C41 '3 657' . . . 133.8(3)
Na2 O42 C4 H4 '3 657' . . . 94(2)
C4 O42 Na2 O22 . . '3 657' . 7.78(10)
C4 O42 Na2 Na1 . . '3 657' '2 646' -.53(12)
C4 O42 Na2 O22 . . '3 657' '3 657' 88.73(9)
Na1 O42 Na2 O22 '2 746' . '3 657' . -168.20(3)
Na1 O42 Na2 Na1 '2 746' . '3 657' '2 646' -176.51(3)
Na1 O42 Na2 O22 '2 746' . '3 657' '3 657' -87.25(4)
O41 C4 C41 H4 . . . . 101(3)
O41 C4 C41 H41 . . . . -61.8(4)
O41 C4 C41 H42 . . . . 59.1(5)
O41 C4 C41 H43 . . . . -178.7(4)
O42 C4 C41 H4 . . . . -102(3)
O42 C4 C41 H41 . . . . 94.7(4)
O42 C4 C41 H42 . . . . -144.4(3)
O42 C4 C41 H43 . . . . -22.2(6)
H4 C4 C41 H4 . . . . 0(5)
H4 C4 C41 H41 . . . . -163(3)
H4 C4 C41 H42 . . . . -42(3)
H4 C4 C41 H43 . . . . 80(3)
O41 C4 H4 C41 . . . . -94(3)
O42 C4 H4 C41 . . . . 98(3)
C41 C4 H4 C41 . . . . .0(5)
C4 C41 H4 C4 . . . . .00(13)
H41 C41 H4 C4 . . . . 25(5)
H42 C41 H4 C4 . . . . 141(3)
H43 C41 H4 C4 . . . . -110(3)
O12 Cu O11 Na2 . '2 646' '2 646' . -.47(3)
O22 Na1 Na2 O22 . '2 646' '3 657' . .00(4)
O22 Na1 Na2 O42 . '2 646' '3 657' . 12.10(6)
O22 Na1 Na2 O22 . '2 646' '3 657' '3 657' -71.99(4)
O11 Na2 O12 Cu . '2 656' '2 656' . -.37(3)
O22 Na2 O12 Cu '2 656' '2 656' '2 656' . 163.04(3)
Na1 Na2 O12 Cu '3 666' '2 656' '2 656' . 87.84(3)
O11 Na2 O22 Na1 . '2 656' '2 656' . -64.14(11)
O11 Na2 O22 Na2 . '2 656' '2 656' '4 554' 31.70(12)
O12 Na2 O22 Na1 '2 656' '2 656' '2 656' . 167.82(3)
O12 Na2 O22 Na2 '2 656' '2 656' '2 656' '4 554' -96.34(4)
Na1 Na2 O22 Na1 '3 666' '2 656' '2 656' . -136.78(3)
Na1 Na2 O22 Na2 '3 666' '2 656' '2 656' '4 554' -40.94(3)
O11 Na2 Na1 O31 . '2 656' '3 666' . 15.08(3)
O12 Na2 Na1 O31 '2 656' '2 656' '3 666' . -59.40(4)
O22 Na2 Na1 O31 '2 656' '2 656' '3 666' . 175.60(3)
Na1 O22 Na2 Na1 . '2 656' '4 554' . .000(16)
Na2 O22 Na2 Na1 '2 656' '2 656' '4 554' . -107.37(4)
O22 Na2 O22 Na2 . '3 657' '3 657' . .00(3)
O22 Na2 O22 Na1 . '3 657' '3 657' 4 95.84(4)
O42 Na2 O22 Na2 . '3 657' '3 657' . -99.31(4)
O42 Na2 O22 Na1 . '3 657' '3 657' 4 -3.48(4)
Na1 Na2 O22 Na2 '2 646' '3 657' '3 657' . 40.94(3)
Na1 Na2 O22 Na1 '2 646' '3 657' '3 657' 4 136.78(3)
Na2 O22 Na1 Na2 . '3 657' 4 . .000(16)
Na2 O22 Na1 O41 . '3 657' 4 . 53.61(3)
Na2 O22 Na1 Na2 '3 657' '3 657' 4 . -99.06(4)
Na2 O22 Na1 O41 '3 657' '3 657' 4 . -45.45(4)
Na2 O42 Na1 O32 . '3 657' '4 455' . -3.89(4)