#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/71/2217137.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_2217137
loop_
_publ_author_name
'An, Yue'
'Zhou, Guang-Hua'
'Mu, Ping-Ping'
'Zhou, Xiao-Xia'
'Xing, Yong-Heng'
_publ_section_title
Poly[methanoltetrakis[μ₃-5-(4-methoxyphenyl)pyrazole-3-carboxylato(2{-})]tricopper(II)disodium(I)
_journal_coeditor_code           IS2241
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m114
_journal_page_last               m114
_journal_paper_doi               10.1107/S1600536807064008
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu3 Na2 (C11 H8 N2 O3)4 (C H4 O)]'
_chemical_formula_moiety         'C45 H36 Cu3 N8 Na2 O13'
_chemical_formula_sum            'C45 H36 Cu3 N8 Na2 O13'
_chemical_formula_weight         1133.42
_chemical_name_systematic
;
Poly[methanoltetrakis[μ₃-5-(4-methoxyphenyl)pyrazole-3-
carboxylato(2-)]tricopper(II)disodium(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.259(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9392(19)
_cell_length_b                   11.2721(14)
_cell_length_c                   28.030(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      1.73
_cell_volume                     4594.3(10)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 1997b) and DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII'
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0865
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            27017
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.471
_exptl_absorpt_correction_T_max  0.7777
_exptl_absorpt_correction_T_min  0.7575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2300
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.460
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         10442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0504
_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)+(0.0492P)²+0.0446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                5736
_reflns_number_total             10442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            is2241.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2217137
_cod_database_fobs_code          2217137
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'
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
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
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'
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
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
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
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
