##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
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#                                                                            #
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#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
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data_global
_audit_creation_method     'from SHELXL-97 with Word-Perfect Macro PRPKAPPA'
_journal_date_recd_electronic     2007-11-09
_journal_date_accepted     2007-11-28
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue      1
_journal_page_first     m114
_journal_page_last     m114
_journal_paper_category     QM
_journal_coeditor_code     IS2241
_publ_contact_author_name     'An Yue'
_publ_contact_author_address
;
College of Chemistry and Chemical Engineering
Liaoning Normal University
Dalian 116029
China
;
_publ_contact_author_email     anyuelnnu@163.com
_publ_contact_author_fax     '0411-82158991'
_publ_contact_author_phone     '0411-82158991'
_publ_section_title
;\
Poly[methanoltetrakis[μ₃-5-(4-methoxyphenyl)pyrazole-3-\
carboxylato(2-)]tricopper(II)disodium(I)
;
loop_
    _publ_author_name
    _publ_author_address
    'An, Yue'
;
College of Chemistry and Chemical Engineering,
Liaoning Normal University,
Dalian 116029,
People's Republic of China
;
    'Zhou, Guang-Hua'
;
College of Chemistry and Chemical Engineering,
Liaoning Normal University,
Dalian 116029,
People's Republic of China
;
    'Mu, Ping-Ping'
;
College of Chemistry and Chemical Engineering,
Liaoning Normal University,
Dalian 116029,
People's Republic of China
;
    'Zhou, Xiao-Xia'
;
College of Chemistry and Chemical Engineering,
Liaoning Normal University,
Dalian 116029,
People's Republic of China
;
    'Xing, Yong-Heng'
;
College of Chemistry and Chemical Engineering,
Liaoning Normal University,
Dalian 116029,
People's Republic of China
;
_exptl_special_details
;
Anal. Calcd (%) for Cu₃Na₂C₄₅H₃₆N₈O₁₃ (F. W. 1133.42):
C 47.69, H: 3.20, N 9.89.
Found: C 47.58, H 3.21, N 9.80.
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Poly[methanoltetrakis[μ₃-5-(4-methoxyphenyl)pyrazole-3-
carboxylato(2-)]tricopper(II)disodium(I)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C45 H36 Cu3 N8 Na2 O13'
_chemical_formula_sum     'C45 H36 Cu3 N8 Na2 O13'
_chemical_formula_iupac     '[Cu3 Na2 (C11 H8 N2 O3)4 (C H4 O)]'
_chemical_formula_weight     1133.42
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     14.9392(19)
_cell_length_b     11.2721(14)
_cell_length_c     28.030(4)
_cell_angle_alpha     90.00
_cell_angle_beta     103.259(2)
_cell_angle_gamma     90.00
_cell_volume     4594.3(10)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     1.73
_cell_measurement_theta_max     27.42
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     brown
_exptl_crystal_size_max     0.20
_exptl_crystal_size_mid     0.18
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     1.639
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     2300
_exptl_absorpt_coefficient_mu     1.471
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_correction_T_min     0.7575
_exptl_absorpt_correction_T_max     0.7777
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEXII'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     27017
_diffrn_reflns_av_R_equivalents     0.0603
_diffrn_reflns_av_sigmaI/netI     0.0865
_diffrn_reflns_theta_min     1.73
_diffrn_reflns_theta_max     27.42
_diffrn_reflns_theta_full     27.42
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -19
_diffrn_reflns_limit_h_max     19
_diffrn_reflns_limit_k_min     -7
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -36
_diffrn_reflns_limit_l_max     36
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     10442
_reflns_number_gt     5736
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1131
_refine_ls_R_factor_gt     0.0504
_refine_ls_wR_factor_gt     0.1047
_refine_ls_wR_factor_ref     0.1287
_refine_ls_goodness_of_fit_ref     1.016
_refine_ls_restrained_S_all     1.016
_refine_ls_number_reflns     10442
_refine_ls_number_parameters     640
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0492P)²+0.0446P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.632
_refine_diff_density_min     -0.460
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
_computing_data_collection     'APEX2 (Bruker, 2005)'
_computing_cell_refinement     'APEX2 (Bruker, 2005)'
_computing_data_reduction     'APEX2 (Bruker, 2005)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997a)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997a)'
_computing_molecular_graphics
                    'SHELXTL (Sheldrick, 1997b) and DIAMOND (Brandenburg, 1998)'
_computing_publication_material     'SHELXTL (Sheldrick, 1997b)'
loop_
    _atom_site_type_symbol
    _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_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cu Cu1 0.24102(4) 0.89206(4) 0.007883(16) 0.03566(15) Uani d . 1 . .
    Cu Cu2 0.21995(4) 0.85438(5) -0.127702(17) 0.03981(16) Uani d . 1 . .
    Cu Cu3 0.26870(4) 0.96721(5) 0.142677(17) 0.03766(15) Uani d . 1 . .
    Na Na1 0.09271(12) 1.38506(14) 0.20928(6) 0.0445(4) Uani d . 1 . .
    Na Na2 0.38592(12) 1.20926(16) -0.24191(6) 0.0491(5) Uani d . 1 . .
    N N21 0.2942(2) 0.9926(3) -0.03602(11) 0.0331(8) Uani d . 1 . .
    N N22 0.2824(2) 0.9723(3) -0.08417(11) 0.0350(8) Uani d . 1 . .
    N N31 0.1821(2) 1.0211(3) 0.03588(11) 0.0329(8) Uani d . 1 . .
    N N32 0.1953(2) 1.0375(3) 0.08496(11) 0.0342(8) Uani d . 1 . .
    N N41 0.3176(2) 0.8097(3) 0.06531(11) 0.0345(8) Uani d . 1 . .
    N N42 0.3224(2) 0.8453(3) 0.11176(11) 0.0330(8) Uani d . 1 . .
    N N11 0.1810(2) 0.7588(3) -0.03323(10) 0.0334(8) Uani d . 1 . .
    N N12 0.1743(2) 0.7580(3) -0.08211(11) 0.0350(8) Uani d . 1 . .
    O O002 0.4384(3) 1.2269(3) 0.17398(11) 0.0665(10) Uani d . 1 . .
    O O21 0.2702(2) 0.9444(3) -0.17502(10) 0.0519(9) Uani d . 1 . .
    O O22 0.3597(2) 1.1000(3) -0.18099(11) 0.0604(10) Uani d . 1 . .
    O O003 0.0353(3) 1.1325(3) -0.19293(12) 0.0777(12) Uani d . 1 . .
    O O31 0.2137(2) 1.0889(3) 0.17528(10) 0.0489(8) Uani d . 1 . .
    O O32 0.1214(2) 1.2466(3) 0.15958(11) 0.0620(10) Uani d . 1 . .
    O O004 0.3920(3) 0.5010(3) -0.11149(12) 0.0724(11) Uani d . 1 . .
    O O42 0.4578(2) 0.7657(3) 0.22695(10) 0.0481(8) Uani d . 1 . .
    O O41 0.3475(2) 0.8990(3) 0.20259(9) 0.0445(8) Uani d . 1 . .
    O O001 0.1488(2) 0.5579(3) 0.17536(10) 0.0614(10) Uani d . 1 . .
    O O12 0.0662(2) 0.5787(3) -0.18083(10) 0.0461(8) Uani d . 1 . .
    O O11 0.1564(2) 0.7383(3) -0.17436(9) 0.0468(8) Uani d . 1 . .
    O O01 0.2871(3) 1.3552(3) -0.23317(12) 0.0807(13) Uani d . 1 . .
    H H01D 0.2857 1.4225 -0.2525 0.097 Uiso calc R 1 . .
    C C002 0.5032(4) 1.1562(5) 0.20906(19) 0.087(2) Uani d . 1 . .
    H H00A 0.5106 1.1899 0.2412 0.130 Uiso calc R 1 . .
    H H00B 0.5614 1.1551 0.2001 0.130 Uiso calc R 1 . .
    H H00C 0.4803 1.0766 0.2091 0.130 Uiso calc R 1 . .
    C C27 0.4209(3) 1.1897(4) 0.12623(16) 0.0486(12) Uani d . 1 . .
    C C28 0.3644(3) 1.2622(4) 0.09281(16) 0.0487(12) Uani d . 1 . .
    H H28A 0.3412 1.3314 0.1034 0.058 Uiso calc R 1 . .
    C C29 0.3418(3) 1.2330(4) 0.04356(15) 0.0419(11) Uani d . 1 . .
    H H29A 0.3034 1.2829 0.0215 0.050 Uiso calc R 1 . .
    C C24 0.3753(3) 1.1310(4) 0.02669(14) 0.0351(10) Uani d . 1 . .
    C C25 0.4323(3) 1.0590(4) 0.06076(15) 0.0409(11) Uani d . 1 . .
    H H25A 0.4556 0.9899 0.0501 0.049 Uiso calc R 1 . .
    C C26 0.4555(3) 1.0872(4) 0.11036(16) 0.0475(12) Uani d . 1 . .
    H H26A 0.4939 1.0376 0.1326 0.057 Uiso calc R 1 . .
    C C23 0.3474(3) 1.0914(4) -0.02513(14) 0.0346(10) Uani d . 1 . .
    C C22 0.3686(3) 1.1343(4) -0.06771(15) 0.0402(11) Uani d . 1 . .
    H H22A 0.4036 1.2007 -0.0711 0.048 Uiso calc R 1 . .
    C C21 0.3257(3) 1.0557(4) -0.10412(14) 0.0349(10) Uani d . 1 . .
    C C20 0.3193(3) 1.0359(4) -0.15744(15) 0.0430(11) Uani d . 1 . .
    C C003 -0.0010(5) 1.0324(6) -0.22134(19) 0.107(3) Uani d . 1 . .
    H H00D -0.0124 1.0522 -0.2555 0.161 Uiso calc R 1 . .
    H H00E -0.0575 1.0087 -0.2133 0.161 Uiso calc R 1 . .
    H H00F 0.0424 0.9683 -0.2145 0.161 Uiso calc R 1 . .
    C C37 0.0562(3) 1.1217(5) -0.14285(16) 0.0526(13) Uani d . 1 . .
    C C38 0.0948(4) 1.2206(5) -0.11655(17) 0.0584(14) Uani d . 1 . .
    H H38A 0.1056 1.2888 -0.1330 0.070 Uiso calc R 1 . .
    C C39 0.1171(3) 1.2178(4) -0.06624(16) 0.0477(12) Uani d . 1 . .
    H H39A 0.1431 1.2847 -0.0490 0.057 Uiso calc R 1 . .
    C C34 0.1016(3) 1.1171(4) -0.04033(14) 0.0363(10) Uani d . 1 . .
    C C35 0.0620(3) 1.0210(4) -0.06773(15) 0.0426(11) Uani d . 1 . .
    H H35A 0.0502 0.9530 -0.0514 0.051 Uiso calc R 1 . .
    C C36 0.0388(3) 1.0215(4) -0.11856(15) 0.0482(12) Uani d . 1 . .
    H H36A 0.0120 0.9552 -0.1359 0.058 Uiso calc R 1 . .
    C C33 0.1288(3) 1.1111(4) 0.01371(14) 0.0346(10) Uani d . 1 . .
    C C32 0.1069(3) 1.1861(4) 0.04886(15) 0.0383(10) Uani d . 1 . .
    H H32A 0.0711 1.2544 0.0437 0.046 Uiso calc R 1 . .
    C C31 0.1507(3) 1.1359(4) 0.09326(14) 0.0374(11) Uani d . 1 . .
    C C30 0.1616(3) 1.1623(4) 0.14637(16) 0.0454(12) Uani d . 1 . .
    C C004 0.4011(4) 0.5693(5) -0.15262(18) 0.0808(19) Uani d . 1 . .
    H H00G 0.3997 0.5177 -0.1800 0.121 Uiso calc R 1 . .
    H H00H 0.4585 0.6114 -0.1450 0.121 Uiso calc R 1 . .
    H H00I 0.3514 0.6250 -0.1607 0.121 Uiso calc R 1 . .
    C C47 0.3925(3) 0.5600(4) -0.06895(16) 0.0492(12) Uani d . 1 . .
    C C48 0.4107(3) 0.6787(4) -0.06168(15) 0.0434(12) Uani d . 1 . .
    H H48A 0.4244 0.7250 -0.0865 0.052 Uiso calc R 1 . .
    C C49 0.4081(3) 0.7290(4) -0.01677(15) 0.0401(11) Uani d . 1 . .
    H H49A 0.4203 0.8096 -0.0120 0.048 Uiso calc R 1 . .
    C C44 0.3883(3) 0.6632(4) 0.02072(14) 0.0362(10) Uani d . 1 . .
    C C45 0.3748(4) 0.5420(4) 0.01318(16) 0.0532(13) Uani d . 1 . .
    H H45A 0.3640 0.4947 0.0385 0.064 Uiso calc R 1 . .
    C C46 0.3770(4) 0.4911(4) -0.03111(18) 0.0641(16) Uani d . 1 . .
    H H46A 0.3680 0.4098 -0.0355 0.077 Uiso calc R 1 . .
    C C43 0.3779(3) 0.7190(4) 0.06680(14) 0.0360(10) Uani d . 1 . .
    C C42 0.4218(3) 0.6984(4) 0.11475(15) 0.0414(11) Uani d . 1 . .
    H H42A 0.4667 0.6417 0.1263 0.050 Uiso calc R 1 . .
    C C41 0.3856(3) 0.7789(4) 0.14223(14) 0.0346(10) Uani d . 1 . .
    C C40 0.3996(3) 0.8143(4) 0.19402(14) 0.0389(11) Uani d . 1 . .
    C C17 0.1403(3) 0.5876(4) 0.12659(15) 0.0440(12) Uani d . 1 . .
    C C18 0.1213(3) 0.6996(4) 0.10857(15) 0.0447(12) Uani d . 1 . .
    H H18A 0.1110 0.7602 0.1292 0.054 Uiso calc R 1 . .
    C C19 0.1174(3) 0.7232(4) 0.05952(15) 0.0409(11) Uani d . 1 . .
    H H19A 0.1053 0.7999 0.0476 0.049 Uiso calc R 1 . .
    C C14 0.1313(3) 0.6344(4) 0.02838(14) 0.0342(10) Uani d . 1 . .
    C C15 0.1472(3) 0.5200(4) 0.04669(15) 0.0485(13) Uani d . 1 . .
    H H15A 0.1551 0.4584 0.0259 0.058 Uiso calc R 1 . .
    C C16 0.1514(3) 0.4969(4) 0.09585(15) 0.0516(13) Uani d . 1 . .
    H H16A 0.1618 0.4200 0.1079 0.062 Uiso calc R 1 . .
    C C13 0.1362(3) 0.6607(4) -0.02251(14) 0.0334(10) Uani d . 1 . .
    C C12 0.1005(3) 0.5983(4) -0.06540(14) 0.0393(11) Uani d . 1 . .
    H H12A 0.0667 0.5283 -0.0687 0.047 Uiso calc R 1 . .
    C C11 0.1262(3) 0.6631(4) -0.10215(14) 0.0335(10) Uani d . 1 . .
    C C10 0.1138(3) 0.6555(4) -0.15602(15) 0.0398(11) Uani d . 1 . .
    C C01 0.2282(5) 1.3529(7) -0.2013(3) 0.128(3) Uani d . 1 . .
    H H01A 0.1935 1.4253 -0.2044 0.191 Uiso calc R 1 . .
    H H01B 0.2635 1.3448 -0.1683 0.191 Uiso calc R 1 . .
    H H01C 0.1869 1.2868 -0.2093 0.191 Uiso calc R 1 . .
    C C001 0.1668(5) 0.6523(6) 0.21017(19) 0.111(3) Uani d . 1 . .
    H H00J 0.1714 0.6210 0.2425 0.166 Uiso calc R 1 . .
    H H00K 0.1176 0.7089 0.2028 0.166 Uiso calc R 1 . .
    H H00L 0.2236 0.6904 0.2087 0.166 Uiso calc R 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
    Cu1 N31 . 1.955(3) ?
    Cu1 N21 . 1.970(3) ?
    Cu1 N11 . 1.978(3) ?
    Cu1 N41 . 1.979(3) ?
    Cu2 N22 . 1.899(3) ?
    Cu2 N12 . 1.917(3) ?
    Cu2 O11 . 1.938(3) ?
    Cu2 O21 . 1.952(3) ?
    Cu3 N42 . 1.898(3) ?
    Cu3 N32 . 1.906(3) ?
    Cu3 O31 . 1.932(3) ?
    Cu3 O41 . 1.973(3) ?
    Na1 O32 . 2.199(3) ?
    Na1 O12 3_575 2.360(4) ?
    Na1 O001 1_565 2.402(3) ?
    Na1 O41 2 2.431(3) ?
    Na1 O42 2 2.489(3) ?
    Na2 O22 . 2.212(3) ?
    Na2 O01 . 2.262(4) ?
    Na2 O42 3_675 2.292(4) ?
    Na2 O11 2_554 2.309(3) ?
    Na2 O12 2_554 2.842(3) ?
    N21 N22 . 1.340(4) ?
    N21 C23 . 1.361(5) ?
    N22 C21 . 1.335(5) ?
    N31 C33 . 1.350(5) ?
    N31 N32 . 1.357(4) ?
    N32 C31 . 1.341(5) ?
    N41 N42 . 1.348(4) ?
    N41 C43 . 1.357(5) ?
    N42 C41 . 1.345(5) ?
    N11 N12 . 1.351(4) ?
    N11 C13 . 1.361(5) ?
    N12 C11 . 1.338(5) ?
    O002 C27 . 1.369(5) ?
    O002 C002 . 1.450(6) ?
    O21 C20 . 1.296(5) ?
    O22 C20 . 1.227(5) ?
    O003 C37 . 1.372(5) ?
    O003 C003 . 1.415(6) ?
    O31 C30 . 1.288(5) ?
    O32 C30 . 1.226(5) ?
    O004 C47 . 1.364(5) ?
    O004 C004 . 1.419(6) ?
    O42 C40 . 1.241(5) ?
    O41 C40 . 1.289(5) ?
    O001 C17 . 1.384(5) ?
    O001 C001 . 1.427(6) ?
    O12 C10 . 1.229(5) ?
    O11 C10 . 1.301(5) ?
    O01 C01 . 1.389(7) ?
    O01 H01D . 0.9300 ?
    C002 H00A . 0.9600 ?
    C002 H00B . 0.9600 ?
    C002 H00C . 0.9600 ?
    C27 C28 . 1.377(6) ?
    C27 C26 . 1.380(6) ?
    C28 C29 . 1.384(5) ?
    C28 H28A . 0.9300 ?
    C29 C24 . 1.380(5) ?
    C29 H29A . 0.9300 ?
    C24 C25 . 1.387(6) ?
    C24 C23 . 1.485(5) ?
    C25 C26 . 1.390(5) ?
    C25 H25A . 0.9300 ?
    C26 H26A . 0.9300 ?
    C23 C22 . 1.390(5) ?
    C22 C21 . 1.392(5) ?
    C22 H22A . 0.9300 ?
    C21 C20 . 1.492(5) ?
    C003 H00D . 0.9600 ?
    C003 H00E . 0.9600 ?
    C003 H00F . 0.9600 ?
    C37 C36 . 1.374(6) ?
    C37 C38 . 1.387(7) ?
    C38 C39 . 1.373(6) ?
    C38 H38A . 0.9300 ?
    C39 C34 . 1.395(6) ?
    C39 H39A . 0.9300 ?
    C34 C35 . 1.381(6) ?
    C34 C33 . 1.477(5) ?
    C35 C36 . 1.387(5) ?
    C35 H35A . 0.9300 ?
    C36 H36A . 0.9300 ?
    C33 C32 . 1.393(5) ?
    C32 C31 . 1.387(5) ?
    C32 H32A . 0.9300 ?
    C31 C30 . 1.490(5) ?
    C004 H00G . 0.9600 ?
    C004 H00H . 0.9600 ?
    C004 H00I . 0.9600 ?
    C47 C48 . 1.371(6) ?
    C47 C46 . 1.377(6) ?
    C48 C49 . 1.389(5) ?
    C48 H48A . 0.9300 ?
    C49 C44 . 1.373(5) ?
    C49 H49A . 0.9300 ?
    C44 C45 . 1.390(6) ?
    C44 C43 . 1.476(5) ?
    C45 C46 . 1.375(6) ?
    C45 H45A . 0.9300 ?
    C46 H46A . 0.9300 ?
    C43 C42 . 1.373(5) ?
    C42 C41 . 1.378(5) ?
    C42 H42A . 0.9300 ?
    C41 C40 . 1.473(5) ?
    C17 C18 . 1.365(6) ?
    C17 C16 . 1.371(6) ?
    C18 C19 . 1.389(5) ?
    C18 H18A . 0.9300 ?
    C19 C14 . 1.375(5) ?
    C19 H19A . 0.9300 ?
    C14 C15 . 1.389(5) ?
    C14 C13 . 1.475(5) ?
    C15 C16 . 1.390(5) ?
    C15 H15A . 0.9300 ?
    C16 H16A . 0.9300 ?
    C13 C12 . 1.389(5) ?
    C12 C11 . 1.387(5) ?
    C12 H12A . 0.9300 ?
    C11 C10 . 1.481(5) ?
    C01 H01A . 0.9600 ?
    C01 H01B . 0.9600 ?
    C01 H01C . 0.9600 ?
    C001 H00J . 0.9600 ?
    C001 H00K . 0.9600 ?
    C001 H00L . 0.9600 ?
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
    N31 Cu1 N21 . . 96.08(13) ?
    N31 Cu1 N11 . . 127.78(14) ?
    N21 Cu1 N11 . . 105.49(12) ?
    N31 Cu1 N41 . . 104.58(13) ?
    N21 Cu1 N41 . . 122.51(14) ?
    N11 Cu1 N41 . . 102.60(13) ?
    N22 Cu2 N12 . . 99.55(13) ?
    N22 Cu2 O11 . . 177.64(13) ?
    N12 Cu2 O11 . . 82.73(13) ?
    N22 Cu2 O21 . . 82.16(13) ?
    N12 Cu2 O21 . . 176.68(14) ?
    O11 Cu2 O21 . . 95.61(12) ?
    N42 Cu3 N32 . . 97.74(13) ?
    N42 Cu3 O31 . . 178.72(13) ?
    N32 Cu3 O31 . . 83.24(13) ?
    N42 Cu3 O41 . . 82.78(13) ?
    N32 Cu3 O41 . . 178.06(14) ?
    O31 Cu3 O41 . . 96.28(12) ?
    O32 Na1 O12 . 3_575 103.65(13) ?
    O32 Na1 O001 . 1_565 100.87(13) ?
    O12 Na1 O001 3_575 1_565 98.11(13) ?
    O32 Na1 O41 . 2 127.59(14) ?
    O12 Na1 O41 3_575 2 116.02(12) ?
    O001 Na1 O41 1_565 2 105.64(12) ?
    O32 Na1 O42 . 2 101.94(12) ?
    O12 Na1 O42 3_575 2 83.62(11) ?
    O001 Na1 O42 1_565 2 156.02(12) ?
    O41 Na1 O42 2 2 53.59(10) ?
    O22 Na2 O01 . . 94.91(14) ?
    O22 Na2 O42 . 3_675 106.28(13) ?
    O01 Na2 O42 . 3_675 123.62(16) ?
    O22 Na2 O11 . 2_554 143.86(15) ?
    O01 Na2 O11 . 2_554 88.48(12) ?
    O42 Na2 O11 3_675 2_554 101.47(12) ?
    O22 Na2 O12 . 2_554 114.85(12) ?
    O01 Na2 O12 . 2_554 138.08(12) ?
    O42 Na2 O12 3_675 2_554 77.25(11) ?
    O11 Na2 O12 2_554 2_554 50.01(10) ?
    N22 N21 C23 . . 107.5(3) ?
    N22 N21 Cu1 . . 123.5(2) ?
    C23 N21 Cu1 . . 129.0(3) ?
    C21 N22 N21 . . 109.7(3) ?
    C21 N22 Cu2 . . 116.0(3) ?
    N21 N22 Cu2 . . 134.3(3) ?
    C33 N31 N32 . . 107.3(3) ?
    C33 N31 Cu1 . . 130.3(3) ?
    N32 N31 Cu1 . . 122.3(2) ?
    C31 N32 N31 . . 109.0(3) ?
    C31 N32 Cu3 . . 114.1(3) ?
    N31 N32 Cu3 . . 136.5(3) ?
    N42 N41 C43 . . 107.8(3) ?
    N42 N41 Cu1 . . 122.6(3) ?
    C43 N41 Cu1 . . 129.3(3) ?
    C41 N42 N41 . . 108.8(3) ?
    C41 N42 Cu3 . . 114.9(3) ?
    N41 N42 Cu3 . . 136.2(3) ?
    N12 N11 C13 . . 107.0(3) ?
    N12 N11 Cu1 . . 120.9(2) ?
    C13 N11 Cu1 . . 132.0(2) ?
    C11 N12 N11 . . 109.8(3) ?
    C11 N12 Cu2 . . 114.3(3) ?
    N11 N12 Cu2 . . 135.8(3) ?
    C27 O002 C002 . . 116.3(4) ?
    C20 O21 Cu2 . . 115.3(3) ?
    C20 O22 Na2 . . 159.9(3) ?
    C37 O003 C003 . . 118.2(4) ?
    C30 O31 Cu3 . . 114.8(3) ?
    C30 O32 Na1 . . 157.2(3) ?
    C47 O004 C004 . . 117.6(4) ?
    C40 O42 Na2 . 3_675 126.3(3) ?
    C40 O42 Na1 . 2_545 91.1(3) ?
    Na2 O42 Na1 3_675 2_545 105.43(13) ?
    C40 O41 Cu3 . . 113.5(2) ?
    C40 O41 Na1 . 2_545 92.6(2) ?
    Cu3 O41 Na1 . 2_545 153.97(15) ?
    C17 O001 C001 . . 117.1(4) ?
    C17 O001 Na1 . 1_545 128.7(3) ?
    C001 O001 Na1 . 1_545 111.2(3) ?
    C10 O12 Na1 . 3_575 118.4(3) ?
    C10 O12 Na2 . 2_544 81.5(3) ?
    Na1 O12 Na2 3_575 2_544 93.58(11) ?
    C10 O11 Cu2 . . 115.2(2) ?
    C10 O11 Na2 . 2_544 104.8(2) ?
    Cu2 O11 Na2 . 2_544 139.39(15) ?
    C01 O01 Na2 . . 125.5(4) ?
    C01 O01 H01D . . 117.2 ?
    Na2 O01 H01D . . 117.2 ?
    O002 C002 H00A . . 109.5 ?
    O002 C002 H00B . . 109.5 ?
    H00A C002 H00B . . 109.5 ?
    O002 C002 H00C . . 109.5 ?
    H00A C002 H00C . . 109.5 ?
    H00B C002 H00C . . 109.5 ?
    O002 C27 C28 . . 115.7(4) ?
    O002 C27 C26 . . 124.7(4) ?
    C28 C27 C26 . . 119.6(4) ?
    C27 C28 C29 . . 120.6(4) ?
    C27 C28 H28A . . 119.7 ?
    C29 C28 H28A . . 119.7 ?
    C24 C29 C28 . . 121.0(4) ?
    C24 C29 H29A . . 119.5 ?
    C28 C29 H29A . . 119.5 ?
    C29 C24 C25 . . 117.7(4) ?
    C29 C24 C23 . . 122.9(4) ?
    C25 C24 C23 . . 119.2(4) ?
    C24 C25 C26 . . 121.9(4) ?
    C24 C25 H25A . . 119.1 ?
    C26 C25 H25A . . 119.1 ?
    C27 C26 C25 . . 119.2(4) ?
    C27 C26 H26A . . 120.4 ?
    C25 C26 H26A . . 120.4 ?
    N21 C23 C22 . . 109.2(4) ?
    N21 C23 C24 . . 118.9(3) ?
    C22 C23 C24 . . 131.8(4) ?
    C23 C22 C21 . . 104.5(4) ?
    C23 C22 H22A . . 127.7 ?
    C21 C22 H22A . . 127.7 ?
    N22 C21 C22 . . 109.1(3) ?
    N22 C21 C20 . . 112.8(4) ?
    C22 C21 C20 . . 138.0(4) ?
    O22 C20 O21 . . 124.7(4) ?
    O22 C20 C21 . . 121.6(4) ?
    O21 C20 C21 . . 113.6(4) ?
    O003 C003 H00D . . 109.5 ?
    O003 C003 H00E . . 109.5 ?
    H00D C003 H00E . . 109.5 ?
    O003 C003 H00F . . 109.5 ?
    H00D C003 H00F . . 109.5 ?
    H00E C003 H00F . . 109.5 ?
    O003 C37 C36 . . 123.7(5) ?
    O003 C37 C38 . . 116.2(4) ?
    C36 C37 C38 . . 120.0(4) ?
    C39 C38 C37 . . 120.1(4) ?
    C39 C38 H38A . . 120.0 ?
    C37 C38 H38A . . 120.0 ?
    C38 C39 C34 . . 121.6(4) ?
    C38 C39 H39A . . 119.2 ?
    C34 C39 H39A . . 119.2 ?
    C35 C34 C39 . . 116.7(4) ?
    C35 C34 C33 . . 121.1(4) ?
    C39 C34 C33 . . 122.1(4) ?
    C34 C35 C36 . . 122.9(4) ?
    C34 C35 H35A . . 118.6 ?
    C36 C35 H35A . . 118.6 ?
    C37 C36 C35 . . 118.8(4) ?
    C37 C36 H36A . . 120.6 ?
    C35 C36 H36A . . 120.6 ?
    N31 C33 C32 . . 109.9(4) ?
    N31 C33 C34 . . 120.1(4) ?
    C32 C33 C34 . . 130.0(4) ?
    C31 C32 C33 . . 104.3(4) ?
    C31 C32 H32A . . 127.8 ?
    C33 C32 H32A . . 127.8 ?
    N32 C31 C32 . . 109.4(3) ?
    N32 C31 C30 . . 113.2(4) ?
    C32 C31 C30 . . 137.4(4) ?
    O32 C30 O31 . . 125.1(4) ?
    O32 C30 C31 . . 120.5(4) ?
    O31 C30 C31 . . 114.3(4) ?
    O004 C004 H00G . . 109.5 ?
    O004 C004 H00H . . 109.5 ?
    H00G C004 H00H . . 109.5 ?
    O004 C004 H00I . . 109.5 ?
    H00G C004 H00I . . 109.5 ?
    H00H C004 H00I . . 109.5 ?
    O004 C47 C48 . . 124.5(4) ?
    O004 C47 C46 . . 115.5(4) ?
    C48 C47 C46 . . 119.9(4) ?
    C47 C48 C49 . . 119.2(4) ?
    C47 C48 H48A . . 120.4 ?
    C49 C48 H48A . . 120.4 ?
    C44 C49 C48 . . 121.9(4) ?
    C44 C49 H49A . . 119.0 ?
    C48 C49 H49A . . 119.0 ?
    C49 C44 C45 . . 117.6(4) ?
    C49 C44 C43 . . 121.6(4) ?
    C45 C44 C43 . . 120.7(4) ?
    C46 C45 C44 . . 121.0(4) ?
    C46 C45 H45A . . 119.5 ?
    C44 C45 H45A . . 119.5 ?
    C45 C46 C47 . . 120.2(4) ?
    C45 C46 H46A . . 119.9 ?
    C47 C46 H46A . . 119.9 ?
    N41 C43 C42 . . 108.8(3) ?
    N41 C43 C44 . . 119.8(4) ?
    C42 C43 C44 . . 131.4(4) ?
    C43 C42 C41 . . 106.0(4) ?
    C43 C42 H42A . . 127.0 ?
    C41 C42 H42A . . 127.0 ?
    N42 C41 C42 . . 108.6(3) ?
    N42 C41 C40 . . 113.3(4) ?
    C42 C41 C40 . . 138.0(4) ?
    O42 C40 O41 . . 122.6(4) ?
    O42 C40 C41 . . 122.0(4) ?
    O41 C40 C41 . . 115.4(4) ?
    C18 C17 C16 . . 120.1(4) ?
    C18 C17 O001 . . 123.6(4) ?
    C16 C17 O001 . . 116.3(4) ?
    C17 C18 C19 . . 120.1(4) ?
    C17 C18 H18A . . 119.9 ?
    C19 C18 H18A . . 120.0 ?
    C14 C19 C18 . . 120.7(4) ?
    C14 C19 H19A . . 119.6 ?
    C18 C19 H19A . . 119.6 ?
    C19 C14 C15 . . 118.7(4) ?
    C19 C14 C13 . . 121.1(4) ?
    C15 C14 C13 . . 120.1(4) ?
    C14 C15 C16 . . 120.3(4) ?
    C14 C15 H15A . . 119.8 ?
    C16 C15 H15A . . 119.8 ?
    C17 C16 C15 . . 119.9(4) ?
    C17 C16 H16A . . 120.0 ?
    C15 C16 H16A . . 120.0 ?
    N11 C13 C12 . . 109.3(3) ?
    N11 C13 C14 . . 120.8(3) ?
    C12 C13 C14 . . 129.9(4) ?
    C11 C12 C13 . . 105.0(4) ?
    C11 C12 H12A . . 127.5 ?
    C13 C12 H12A . . 127.5 ?
    N12 C11 C12 . . 108.8(3) ?
    N12 C11 C10 . . 113.8(4) ?
    C12 C11 C10 . . 137.3(4) ?
    O12 C10 O11 . . 123.6(4) ?
    O12 C10 C11 . . 122.6(4) ?
    O11 C10 C11 . . 113.8(4) ?
    O01 C01 H01A . . 109.5 ?
    O01 C01 H01B . . 109.5 ?
    H01A C01 H01B . . 109.5 ?
    O01 C01 H01C . . 109.5 ?
    H01A C01 H01C . . 109.5 ?
    H01B C01 H01C . . 109.5 ?
    O001 C001 H00J . . 109.5 ?
    O001 C001 H00K . . 109.5 ?
    H00J C001 H00K . . 109.5 ?
    O001 C001 H00L . . 109.5 ?
    H00J C001 H00L . . 109.5 ?
    H00K C001 H00L . . 109.5 ?
