#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:18:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180256 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/42/7114213.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_7114213
loop_
_publ_author_name
'Murugesu, Muralee'
'Anson, Christopher E.'
'Powell, Annie K.'
_publ_section_title
;
 Engineering of ferrimagnetic Cu12-cluster arrays through supramolecular
 interactionsElectronic supplementary information (ESI) available: \cT vs.
 T plot for K+ salt 1b at magnetic fields of 1 and 10 kOe. See
 http://www.rsc.org/suppdata/cc/b2/b201585b/
;
_journal_issue                   10
_journal_name_full               'Chemical Communications'
_journal_page_first              1054
_journal_paper_doi               10.1039/b201585b
_journal_year                    2002
_chemical_formula_sum            'C88 H128 Cu12 N6 Na2 O58'
_chemical_formula_weight         3006.42
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 91.920(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.1348(9)
_cell_length_b                   32.0453(18)
_cell_length_c                   14.5001(11)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.47
_cell_measurement_theta_min      2.11
_cell_volume                     5635.4(7)
_computing_cell_refinement       'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_data_collection       'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_data_reduction        'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_publication_material  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_refinement  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_solution    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detector'
_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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27890
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.91
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    2.324
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         11000
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0508
_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)+(0.0865P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                6754
_reflns_number_total             11000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b201585b.txt
_cod_data_source_block           cu167
_cod_database_code               7114213
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Cu1 Cu 0.83048(5) 0.129056(17) 0.14389(4) 0.03317(16) Uani 1 1 d .
Cu2 Cu 0.57318(6) 0.12570(2) 0.16695(5) 0.03839(17) Uani 1 1 d .
Cu3 Cu 0.73305(5) 0.125617(17) 0.33918(4) 0.03184(16) Uani 1 1 d .
Cu4 Cu 0.61037(6) 0.20380(2) -0.02853(5) 0.03883(17) Uani 1 1 d .
Cu5 Cu 0.50170(6) 0.203464(19) 0.40060(5) 0.03617(16) Uani 1 1 d .
Cu6 Cu 1.01354(5) 0.203790(16) 0.28569(4) 0.02956(15) Uani 1 1 d .
O1 O 0.7113(3) 0.15354(9) 0.2170(2) 0.0309(8) Uani 1 1 d .
C1 C 0.7092(5) 0.19892(14) 0.2187(4) 0.0338(12) Uani 1 1 d .
H1A H 0.7809 0.2093 0.2367 0.051 Uiso 1 1 calc R
H1B H 0.6564 0.2082 0.2621 0.051 Uiso 1 1 calc R
H1C H 0.6888 0.2092 0.1583 0.051 Uiso 1 1 calc R
O2 O 0.6808(5) 0.2500 -0.0871(4) 0.0488(14) Uani 1 2 d S
C2 C 0.7909(8) 0.2500 -0.1164(8) 0.066(3) Uani 1 2 d S
H2A H 0.8085 0.2770 -0.1406 0.098 Uiso 0.50 1 calc PR
H2B H 0.7989 0.2293 -0.1635 0.098 Uiso 0.50 1 calc PR
H2C H 0.8400 0.2437 -0.0650 0.098 Uiso 0.50 1 calc PR
O3 O 0.5351(5) 0.2500 0.0221(4) 0.0506(15) Uani 1 2 d S
C3 C 0.4519(8) 0.2500 0.0868(7) 0.053(2) Uani 1 2 d S
H3A H 0.3866 0.2626 0.0600 0.079 Uiso 0.50 1 calc PR
H3B H 0.4761 0.2656 0.1402 0.079 Uiso 0.50 1 calc PR
H3C H 0.4361 0.2218 0.1044 0.079 Uiso 0.50 1 calc PR
O4 O 0.4089(5) 0.2500 0.3770(4) 0.0445(13) Uani 1 2 d S
C4 C 0.3037(9) 0.2500 0.3327(9) 0.077(3) Uani 1 2 d S
H4A H 0.3093 0.2393 0.2711 0.115 Uiso 0.50 1 calc PR
H4B H 0.2755 0.2780 0.3301 0.115 Uiso 0.50 1 calc PR
H4C H 0.2547 0.2327 0.3665 0.115 Uiso 0.50 1 calc PR
O5 O 0.5950(4) 0.2500 0.4283(4) 0.0379(12) Uani 1 2 d S
C5 C 0.7055(7) 0.2500 0.4612(7) 0.046(2) Uani 1 2 d S
H5A H 0.7503 0.2646 0.4183 0.069 Uiso 0.50 1 calc PR
H5B H 0.7311 0.2218 0.4676 0.069 Uiso 0.50 1 calc PR
H5C H 0.7106 0.2637 0.5201 0.069 Uiso 0.50 1 calc PR
O6 O 1.0289(5) 0.2500 0.3668(3) 0.0374(12) Uani 1 2 d S
C6 C 1.0305(9) 0.2500 0.4627(5) 0.050(2) Uani 1 2 d S
H6A H 1.0959 0.2639 0.4859 0.075 Uiso 0.50 1 calc PR
H6B H 1.0303 0.2218 0.4848 0.075 Uiso 0.50 1 calc PR
H6C H 0.9666 0.2643 0.4837 0.075 Uiso 0.50 1 calc PR
O7 O 0.9944(5) 0.2500 0.2045(3) 0.0398(13) Uani 1 2 d S
C7 C 0.9937(11) 0.2500 0.1082(6) 0.066(3) Uani 1 2 d S
H7A H 0.9849 0.2781 0.0859 0.099 Uiso 0.50 1 calc PR
H7B H 0.9337 0.2331 0.0847 0.099 Uiso 0.50 1 calc PR
H7C H 1.0621 0.2388 0.0877 0.099 Uiso 0.50 1 calc PR
N1 N 0.9405(4) 0.09464(13) 0.0722(3) 0.0406(11) Uani 1 1 d .
C8 C 0.9208(5) 0.09058(15) -0.0269(4) 0.0393(13) Uani 1 1 d .
C9 C 0.8463(5) 0.11495(15) -0.0770(4) 0.0397(14) Uani 1 1 d .
C10 C 0.8364(8) 0.10961(19) -0.1708(5) 0.066(2) Uani 1 1 d .
H10 H 0.7860 0.1259 -0.2043 0.079 Uiso 1 1 calc R
C11 C 0.8975(9) 0.0815(2) -0.2162(5) 0.092(3) Uani 1 1 d .
H11 H 0.8901 0.0789 -0.2800 0.110 Uiso 1 1 calc R
C12 C 0.9708(8) 0.05666(19) -0.1665(5) 0.079(3) Uani 1 1 d .
H12 H 1.0120 0.0366 -0.1964 0.095 Uiso 1 1 calc R
C13 C 0.9826(6) 0.06163(16) -0.0734(4) 0.0495(16) Uani 1 1 d .
H13 H 1.0334 0.0452 -0.0404 0.059 Uiso 1 1 calc R
C14 C 0.7738(5) 0.14866(16) -0.0387(4) 0.0394(13) Uani 1 1 d .
O8 O 0.7933(3) 0.16413(10) 0.0400(3) 0.0390(9) Uani 1 1 d .
O9 O 0.6974(4) 0.16218(13) -0.0907(3) 0.0500(11) Uani 1 1 d .
C15 C 0.9293(7) 0.0529(2) 0.1165(4) 0.062(2) Uani 1 1 d .
H15A H 0.9985 0.0379 0.1124 0.074 Uiso 1 1 calc R
H15B H 0.8731 0.0370 0.0827 0.074 Uiso 1 1 calc R
C16 C 0.8989(6) 0.05566(18) 0.2174(4) 0.0485(16) Uani 1 1 d .
O10 O 0.8551(3) 0.08893(10) 0.2417(3) 0.0398(9) Uani 1 1 d .
O11 O 0.9135(6) 0.02496(15) 0.2669(3) 0.086(2) Uani 1 1 d .
C17 C 1.0523(6) 0.1128(3) 0.0875(8) 0.116(4) Uani 1 1 d .
H17A H 1.0779 0.1216 0.0279 0.139 Uiso 1 1 calc R
H17B H 1.1007 0.0905 0.1088 0.139 Uiso 1 1 calc R
C18 C 1.0690(5) 0.14866(17) 0.1527(4) 0.0426(14) Uani 1 1 d .
O12 O 0.9828(3) 0.16170(10) 0.1921(2) 0.0346(8) Uani 1 1 d .
O13 O 1.1615(4) 0.16173(13) 0.1631(3) 0.0579(12) Uani 1 1 d .
N2 N 0.7536(4) 0.08904(12) 0.4527(3) 0.0335(10) Uani 1 1 d .
C19 C 0.8669(5) 0.08125(14) 0.4865(3) 0.0333(12) Uani 1 1 d .
C20 C 0.9539(5) 0.10737(14) 0.4661(3) 0.0300(11) Uani 1 1 d .
C21 C 1.0571(5) 0.09913(17) 0.5073(4) 0.0408(13) Uani 1 1 d .
H21 H 1.1155 0.1170 0.4959 0.049 Uiso 1 1 calc R
C22 C 1.0746(5) 0.06529(18) 0.5642(4) 0.0445(14) Uani 1 1 d .
H22 H 1.1440 0.0605 0.5912 0.053 Uiso 1 1 calc R
C23 C 0.9896(6) 0.03880(16) 0.5809(4) 0.0447(15) Uani 1 1 d .
H23 H 1.0014 0.0154 0.6178 0.054 Uiso 1 1 calc R
C24 C 0.8866(6) 0.04683(16) 0.5428(4) 0.0422(14) Uani 1 1 d .
H24 H 0.8288 0.0288 0.5551 0.051 Uiso 1 1 calc R
C25 C 0.9472(5) 0.14521(14) 0.4027(3) 0.0300(11) Uani 1 1 d .
O14 O 0.8561(3) 0.15985(9) 0.3753(2) 0.0319(8) Uani 1 1 d .
O15 O 1.0362(3) 0.16091(10) 0.3812(3) 0.0352(8) Uani 1 1 d .
C26 C 0.6995(6) 0.04866(16) 0.4236(5) 0.0536(17) Uani 1 1 d .
H26A H 0.7560 0.0292 0.4054 0.064 Uiso 1 1 calc R
H26B H 0.6634 0.0368 0.4762 0.064 Uiso 1 1 calc R
C27 C 0.6162(5) 0.05332(17) 0.3454(5) 0.0465(15) Uani 1 1 d .
O16 O 0.6150(3) 0.08800(11) 0.3024(3) 0.0405(9) Uani 1 1 d .
O17 O 0.5559(4) 0.02372(12) 0.3252(4) 0.0650(14) Uani 1 1 d .
C28 C 0.6937(6) 0.10985(17) 0.5297(4) 0.0481(16) Uani 1 1 d .
H28A H 0.7489 0.1218 0.5720 0.058 Uiso 1 1 calc R
H28B H 0.6560 0.0882 0.5632 0.058 Uiso 1 1 calc R
C29 C 0.6099(5) 0.14395(16) 0.5059(4) 0.0445(15) Uani 1 1 d .
O18 O 0.6140(3) 0.16009(11) 0.4266(3) 0.0399(9) Uani 1 1 d .
O19 O 0.5491(5) 0.15448(12) 0.5664(4) 0.0675(14) Uani 1 1 d .
N3 N 0.4428(4) 0.09005(14) 0.1227(3) 0.0415(11) Uani 1 1 d .
C30 C 0.3619(5) 0.08008(18) 0.1918(4) 0.0455(14) Uani 1 1 d .
C31 C 0.3453(5) 0.10529(19) 0.2680(4) 0.0483(15) Uani 1 1 d .
C32 C 0.2618(6) 0.0948(2) 0.3267(5) 0.0609(19) Uani 1 1 d .
H32 H 0.2489 0.1118 0.3772 0.073 Uiso 1 1 calc R
C33 C 0.1976(6) 0.0599(2) 0.3124(5) 0.067(2) Uani 1 1 d .
H33 H 0.1416 0.0537 0.3524 0.080 Uiso 1 1 calc R
C34 C 0.2164(6) 0.0345(2) 0.2393(5) 0.0620(19) Uani 1 1 d .
H34 H 0.1749 0.0104 0.2305 0.074 Uiso 1 1 calc R
C35 C 0.2967(5) 0.0446(2) 0.1787(5) 0.0553(17) Uani 1 1 d .
H35 H 0.3078 0.0275 0.1280 0.066 Uiso 1 1 calc R
C36 C 0.4109(5) 0.14414(19) 0.2925(4) 0.0438(14) Uani 1 1 d .
O20 O 0.4804(3) 0.15922(11) 0.2400(3) 0.0416(9) Uani 1 1 d .
O21 O 0.3921(3) 0.16051(12) 0.3696(3) 0.0477(10) Uani 1 1 d .
C37 C 0.4987(5) 0.05173(16) 0.0875(4) 0.0431(14) Uani 1 1 d .
H37A H 0.4576 0.0419 0.0333 0.052 Uiso 1 1 calc R
H37B H 0.4952 0.0301 0.1342 0.052 Uiso 1 1 calc R
C38 C 0.6170(5) 0.05730(15) 0.0629(4) 0.0368(12) Uani 1 1 d .
O22 O 0.6647(3) 0.09018(11) 0.0933(3) 0.0403(9) Uani 1 1 d .
O23 O 0.6610(4) 0.02976(11) 0.0196(3) 0.0512(11) Uani 1 1 d .
C39 C 0.3836(5) 0.11334(19) 0.0457(5) 0.0513(16) Uani 1 1 d .
H39A H 0.3235 0.1289 0.0716 0.062 Uiso 1 1 calc R
H39B H 0.3515 0.0931 0.0029 0.062 Uiso 1 1 calc R
C40 C 0.4534(5) 0.14330(19) -0.0081(5) 0.0479(15) Uani 1 1 d .
O24 O 0.5301(3) 0.16174(11) 0.0371(3) 0.0427(9) Uani 1 1 d .
O25 O 0.4298(5) 0.14998(16) -0.0900(4) 0.0748(16) Uani 1 1 d .
Na1A Na 0.5079(5) 0.15905(15) -0.2578(3) 0.0550(13) Uani 0.50 1 d P
Na1B Na 0.4403(6) 0.1197(2) -0.3330(5) 0.0779(17) Uani 0.50 1 d P
O41A O 0.5863(16) 0.1039(5) -0.2366(12) 0.084(6) Uani 0.50 1 d P
C41A C 0.603(3) 0.0642(8) -0.2092(19) 0.097(11) Uani 0.50 1 d P
O41B O 0.550(2) 0.0901(6) -0.2568(13) 0.091(6) Uani 0.50 1 d P
C41B C 0.567(3) 0.0615(9) -0.1764(18) 0.073(7) Uani 0.50 1 d P
O42A O 0.3302(15) 0.1737(8) -0.3187(11) 0.128(8) Uani 0.50 1 d PU
O42B O 0.299(2) 0.1553(9) -0.378(3) 0.201(13) Uani 0.50 1 d PU
C42 C 0.2788(13) 0.1880(4) -0.4179(9) 0.120(4) Uani 1 1 d .
O43A O 0.452(2) 0.0559(4) -0.4173(14) 0.085(6) Uani 0.50 1 d P
O43B O 0.4974(13) 0.0423(4) -0.4060(11) 0.053(3) Uani 0.50 1 d P
C43 C 0.4012(10) 0.0578(3) -0.4855(10) 0.096(3) Uani 1 1 d .
O44 O 0.5691(12) 0.2290(3) -0.2488(8) 0.089(4) Uani 0.50 1 d P
C44 C 0.564(2) 0.2500 -0.3217(14) 0.158(9) Uani 1 2 d S
O45 O 0.9687(10) 0.2077(3) -0.3002(7) 0.159(4) Uani 1 1 d .
C45 C 0.8963(15) 0.1859(4) -0.3500(9) 0.142(6) Uani 1 1 d .
O46 O 1.256(2) 0.2500 -0.1954(17) 0.250(9) Uiso 1 2 d S
C46 C 1.339(2) 0.2500 -0.1264(16) 0.153(7) Uiso 1 2 d S
O47A O 1.103(3) 0.1787(11) -0.141(3) 0.212(14) Uiso 0.50 1 d P
O47B O 1.1502(13) 0.1816(5) -0.2125(11) 0.108(4) Uiso 0.50 1 d P
C47A C 1.142(3) 0.1462(11) -0.179(2) 0.150(10) Uiso 0.50 1 d P
C47B C 1.141(4) 0.1737(15) -0.102(3) 0.185(19) Uiso 0.50 1 d P
O48A O 1.2357(10) 0.0393(4) -0.0856(8) 0.082(3) Uiso 0.50 1 d P
O48B O 1.3270(18) 0.0942(6) -0.2131(14) 0.157(7) Uiso 0.50 1 d P
C48 C 1.2721(13) 0.0496(5) -0.1839(10) 0.141(5) Uiso 1 1 d .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O8 Cu1 O10 172.92(16) . .
O8 Cu1 O1 91.81(15) . .
O10 Cu1 O1 88.18(15) . .
O8 Cu1 N1 93.25(18) . .
O10 Cu1 N1 85.81(18) . .
O1 Cu1 N1 170.52(16) . .
O8 Cu1 O12 98.21(15) . .
O10 Cu1 O12 88.63(15) . .
O1 Cu1 O12 105.08(13) . .
N1 Cu1 O12 82.12(16) . .
O20 Cu2 O22 178.28(17) . .
O20 Cu2 O1 92.86(15) . .
O22 Cu2 O1 88.46(15) . .
O20 Cu2 N3 91.38(17) . .
O22 Cu2 N3 87.18(17) . .
O1 Cu2 N3 172.13(17) . .
O20 Cu2 O24 92.91(16) . .
O22 Cu2 O24 87.83(16) . .
O1 Cu2 O24 103.96(14) . .
N3 Cu2 O24 82.42(18) . .
O20 Cu2 O16 86.56(16) . .
O22 Cu2 O16 92.68(15) . .
O1 Cu2 O16 76.84(13) . .
N3 Cu2 O16 96.83(17) . .
O24 Cu2 O16 179.07(15) . .
O14 Cu3 O16 176.35(15) . .
O14 Cu3 O1 93.70(14) . .
O16 Cu3 O1 87.71(15) . .
O14 Cu3 N2 92.04(16) . .
O16 Cu3 N2 86.19(17) . .
O1 Cu3 N2 171.38(14) . .
O14 Cu3 O18 94.26(14) . .
O16 Cu3 O18 88.73(15) . .
O1 Cu3 O18 102.27(14) . .
N2 Cu3 O18 83.69(16) . .
O14 Cu3 O10 87.18(14) . .
O16 Cu3 O10 89.89(15) . .
O1 Cu3 O10 76.20(13) . .
N2 Cu3 O10 97.69(15) . .
O18 Cu3 O10 177.99(14) . .
O3 Cu4 O2 78.30(19) . .
O3 Cu4 O24 95.52(18) . .
O2 Cu4 O24 173.82(18) . .
O3 Cu4 O9 172.1(2) . .
O2 Cu4 O9 93.87(19) . .
O24 Cu4 O9 92.31(18) . .
O3 Cu4 Cu4 38.82(14) . 4_565
O2 Cu4 Cu4 39.60(13) . 4_565
O24 Cu4 Cu4 134.23(11) . 4_565
O9 Cu4 Cu4 133.39(14) . 4_565
O4 Cu5 O5 76.56(18) . .
O4 Cu5 O21 96.72(18) . .
O5 Cu5 O21 173.26(18) . .
O4 Cu5 O18 172.72(18) . .
O5 Cu5 O18 96.26(16) . .
O21 Cu5 O18 90.47(16) . .
O4 Cu5 Cu5 38.03(13) . 4_565
O5 Cu5 Cu5 38.55(12) . 4_565
O21 Cu5 Cu5 134.74(13) . 4_565
O18 Cu5 Cu5 134.75(11) . 4_565
O6 Cu6 O7 77.50(17) . .
O6 Cu6 O12 171.53(17) . .
O7 Cu6 O12 95.26(15) . .
O6 Cu6 O15 95.74(16) . .
O7 Cu6 O15 173.24(16) . .
O12 Cu6 O15 91.49(15) . .
O6 Cu6 Cu6 38.67(12) . 4_565
O7 Cu6 Cu6 38.84(12) . 4_565
O12 Cu6 Cu6 134.03(10) . 4_565
O15 Cu6 Cu6 134.40(11) . 4_565
C1 O1 Cu1 114.7(3) . .
C1 O1 Cu3 115.8(3) . .
Cu1 O1 Cu3 102.72(15) . .
C1 O1 Cu2 115.7(3) . .
Cu1 O1 Cu2 104.19(14) . .
Cu3 O1 Cu2 101.85(15) . .
C2 O2 Cu4 124.8(3) . .
C2 O2 Cu4 124.8(3) . 4_565
Cu4 O2 Cu4 100.8(3) . 4_565
C3 O3 Cu4 128.71(14) . 4_565
C3 O3 Cu4 128.71(14) . .
Cu4 O3 Cu4 102.4(3) 4_565 .
C4 O4 Cu5 127.34(16) . 4_565
C4 O4 Cu5 127.34(16) . .
Cu5 O4 Cu5 103.9(3) 4_565 .
C5 O5 Cu5 128.55(12) . .
C5 O5 Cu5 128.55(12) . 4_565
Cu5 O5 Cu5 102.9(2) . 4_565
C6 O6 Cu6 128.20(14) . .
C6 O6 Cu6 128.20(14) . 4_565
Cu6 O6 Cu6 102.7(2) . 4_565
C7 O7 Cu6 128.01(16) . 4_565
C7 O7 Cu6 128.01(16) . .
Cu6 O7 Cu6 102.3(2) 4_565 .
C8 N1 C17 107.6(6) . .
C8 N1 C15 109.3(4) . .
C17 N1 C15 112.5(7) . .
C8 N1 Cu1 117.6(4) . .
C17 N1 Cu1 108.8(3) . .
C15 N1 Cu1 101.2(4) . .
C9 C8 C13 118.6(5) . .
C9 C8 N1 123.5(5) . .
C13 C8 N1 117.9(6) . .
C10 C9 C8 119.0(5) . .
C10 C9 C14 114.9(6) . .
C8 C9 C14 126.1(5) . .
C11 C10 C9 122.3(7) . .
C10 C11 C12 119.0(7) . .
C13 C12 C11 119.7(6) . .
C12 C13 C8 121.4(6) . .
O9 C14 O8 121.4(5) . .
O9 C14 C9 117.1(5) . .
O8 C14 C9 121.4(5) . .
C14 O8 Cu1 120.8(3) . .
C14 O9 Cu4 111.2(3) . .
N1 C15 C16 112.9(5) . .
O11 C16 O10 125.1(6) . .
O11 C16 C15 118.7(5) . .
O10 C16 C15 116.1(5) . .
C16 O10 Cu1 114.8(4) . .
C16 O10 Cu3 150.0(4) . .
Cu1 O10 Cu3 91.34(14) . .
N1 C17 C18 119.9(6) . .
O13 C18 O12 127.1(5) . .
O13 C18 C17 116.9(6) . .
O12 C18 C17 116.0(5) . .
C18 O12 Cu6 113.5(3) . .
C18 O12 Cu1 113.0(3) . .
Cu6 O12 Cu1 133.39(19) . .
C19 N2 C26 110.1(4) . .
C19 N2 C28 107.3(4) . .
C26 N2 C28 111.8(5) . .
C19 N2 Cu3 117.3(3) . .
C26 N2 Cu3 103.2(3) . .
C28 N2 Cu3 107.2(3) . .
C20 C19 C24 119.1(5) . .
C20 C19 N2 122.6(4) . .
C24 C19 N2 118.3(5) . .
C19 C20 C21 118.3(5) . .
C19 C20 C25 125.7(5) . .
C21 C20 C25 116.0(5) . .
C22 C21 C20 121.7(6) . .
C23 C22 C21 119.7(6) . .
C22 C23 C24 119.7(5) . .
C23 C24 C19 121.5(6) . .
O15 C25 O14 122.3(4) . .
O15 C25 C20 116.4(5) . .
O14 C25 C20 121.3(5) . .
C25 O14 Cu3 123.0(3) . .
C25 O15 Cu6 111.0(3) . .
C27 C26 N2 113.7(4) . .
O17 C27 O16 124.1(6) . .
O17 C27 C26 118.9(5) . .
O16 C27 C26 116.9(5) . .
C27 O16 Cu3 114.4(4) . .
C27 O16 Cu2 149.0(4) . .
Cu3 O16 Cu2 92.71(15) . .
N2 C28 C29 118.9(5) . .
O19 C29 O18 126.0(6) . .
O19 C29 C28 116.9(6) . .
O18 C29 C28 116.9(5) . .
C29 O18 Cu5 114.5(4) . .
C29 O18 Cu3 111.0(3) . .
Cu5 O18 Cu3 133.8(2) . .
C29 O19 Na1B 134.7(4) . 1_556
C29 O19 Na1A 149.4(5) . 1_556
Na1B O19 Na1A 43.5(2) 1_556 1_556
C30 N3 C37 112.1(5) . .
C30 N3 C39 107.6(5) . .
C37 N3 C39 111.3(5) . .
C30 N3 Cu2 116.0(3) . .
C37 N3 Cu2 102.1(3) . .
C39 N3 Cu2 107.5(3) . .
C31 C30 C35 119.0(6) . .
C31 C30 N3 122.5(5) . .
C35 C30 N3 118.4(5) . .
C30 C31 C32 118.4(6) . .
C30 C31 C36 125.1(6) . .
C32 C31 C36 116.4(5) . .
C33 C32 C31 121.8(6) . .
C34 C33 C32 119.7(7) . .
C33 C34 C35 119.9(6) . .
C34 C35 C30 121.1(6) . .
O20 C36 O21 121.6(5) . .
O20 C36 C31 122.3(5) . .
O21 C36 C31 116.1(6) . .
C36 O20 Cu2 122.9(4) . .
C36 O21 Cu5 110.7(4) . .
N3 C37 C38 115.5(4) . .
O23 C38 O22 125.2(6) . .
O23 C38 C37 118.4(5) . .
O22 C38 C37 116.3(5) . .
C38 O22 Cu2 114.5(4) . .
N3 C39 C40 115.8(5) . .
O25 C40 O24 124.1(7) . .
O25 C40 C39 119.4(6) . .
O24 C40 C39 116.3(6) . .
C40 O24 Cu4 116.4(4) . .
C40 O24 Cu2 109.8(4) . .
Cu4 O24 Cu2 131.4(2) . .
C40 O25 Na1A 145.5(5) . .
Na1B Na1A O41A 71.9(6) . .
Na1B Na1A O41B 55.4(5) . .
O41A Na1A O41B 17.2(7) . .
Na1B Na1A O44 144.6(4) . .
O41A Na1A O44 132.4(7) . .
O41B Na1A O44 148.7(7) . .
Na1B Na1A O42A 62.0(7) . .
O41A Na1A O42A 130.7(9) . .
O41B Na1A O42A 113.6(9) . .
O44 Na1A O42A 96.5(7) . .
Na1B Na1A O19 58.7(3) . 1_554
O41A Na1A O19 89.7(6) . 1_554
O41B Na1A O19 84.4(5) . 1_554
O44 Na1A O19 92.1(3) . 1_554
O42A Na1A O19 81.3(4) . 1_554
Na1B Na1A O25 107.6(3) . .
O41A Na1A O25 86.9(6) . .
O41B Na1A O25 88.5(6) . .
O44 Na1A O25 100.0(4) . .
O42A Na1A O25 90.8(4) . .
O19 Na1A O25 166.2(3) 1_554 .
Na1A Na1B O41B 73.5(5) . .
Na1A Na1B O42B 98.7(9) . .
O41B Na1B O42B 162.8(13) . .
Na1A Na1B O42A 70.4(7) . .
O41B Na1B O42A 137.3(8) . .
O42B Na1B O42A 29.2(8) . .
Na1A Na1B O41A 57.8(5) . .
O41B Na1B O41A 16.4(6) . .
O42B Na1B O41A 154.6(10) . .
O42A Na1B O41A 125.4(8) . .
Na1A Na1B O19 77.8(3) . 1_554
O41B Na1B O19 101.7(7) . 1_554
O42B Na1B O19 91.3(11) . 1_554
O42A Na1B O19 92.4(6) . 1_554
O41A Na1B O19 92.6(6) . 1_554
Na1A Na1B O43A 148.9(7) . .
O41B Na1B O43A 79.8(7) . .
O42B Na1B O43A 111.2(10) . .
O42A Na1B O43A 140.2(9) . .
O41A Na1B O43A 93.7(7) . .
O19 Na1B O43A 92.6(5) 1_554 .
Na1A Na1B O48B 93.4(6) . 1_455
O41B Na1B O48B 79.5(9) . 1_455
O42B Na1B O48B 85.8(12) . 1_455
O42A Na1B O48B 80.5(7) . 1_455
O41A Na1B O48B 86.1(8) . 1_455
O19 Na1B O48B 170.2(6) 1_554 1_455
O43A Na1B O48B 97.2(7) . 1_455
Na1A Na1B O43B 136.1(5) . .
O41B Na1B O43B 67.0(6) . .
O42B Na1B O43B 124.4(9) . .
O42A Na1B O43B 153.3(8) . .
O41A Na1B O43B 80.6(5) . .
O19 Na1B O43B 92.0(4) 1_554 .
O43A Na1B O43B 13.2(6) . .
O48B Na1B O43B 97.4(6) 1_455 .
Na1A Na1B C43 161.2(4) . .
O41B Na1B C43 100.6(6) . .
O42B Na1B C43 91.4(9) . .
O42A Na1B C43 120.6(7) . .
O41A Na1B C43 114.0(5) . .
O19 Na1B C43 86.2(3) 1_554 .
O43A Na1B C43 21.0(4) . .
O48B Na1B C43 103.2(6) 1_455 .
O43B Na1B C43 33.7(4) . .
O41B O41A C41A 67(3) . .
O41B O41A C41B 66(3) . .
C41A O41A C41B 23(2) . .
O41B O41A Na1A 102(3) . .
C41A O41A Na1A 159(2) . .
C41B O41A Na1A 137.0(16) . .
O41B O41A Na1B 53(3) . .
C41A O41A Na1B 120.0(16) . .
C41B O41A Na1B 113.1(16) . .
Na1A O41A Na1B 50.3(4) . .
C41B C41A O41B 98(6) . .
C41B C41A O41A 104(6) . .
O41B C41A O41A 30.4(11) . .
O41A O41B C41A 83(3) . .
O41A O41B C41B 89(3) . .
C41A O41B C41B 26(2) . .
O41A O41B Na1B 110(3) . .
C41A O41B Na1B 166.3(18) . .
C41B O41B Na1B 145.2(19) . .
O41A O41B Na1A 61(3) . .
C41A O41B Na1A 139.8(16) . .
C41B O41B Na1A 129.0(16) . .
Na1B O41B Na1A 51.2(6) . .
C41A C41B O41B 56(4) . .
C41A C41B O41A 53(4) . .
O41B C41B O41A 24.8(9) . .
O42B O42A C42 49(2) . .
O42B O42A Na1B 72(2) . .
C42 O42A Na1B 110.9(11) . .
O42B O42A Na1A 118(2) . .
C42 O42A Na1A 135.5(10) . .
Na1B O42A Na1A 47.6(4) . .
O42A O42B C42 88(3) . .
O42A O42B Na1B 78(2) . .
C42 O42B Na1B 138(3) . .
O42B C42 O42A 42.8(15) . .
O43B O43A C43 128(3) . .
O43B O43A Na1B 118(3) . .
C43 O43A Na1B 110.8(12) . .
O43A O43B C43 33(2) . .
O43A O43B Na1B 49(2) . .
C43 O43B Na1B 79.8(6) . .
O43A C43 O43B 19.6(12) . .
O43A C43 Na1B 48.1(10) . .
O43B C43 Na1B 66.5(6) . .
C44 O44 O44 57.4(7) . 4_565
C44 O44 Na1A 117.2(8) . .
O44 O44 Na1A 161.5(4) 4_565 .
O44 C44 O44 65.1(14) 4_565 .
C47B O47A O47B 113(7) . .
C47B O47A C47A 86(6) . .
O47B O47A C47A 60(2) . .
O47A O47B C47A 63(2) . .
O47A O47B C47B 25(3) . .
C47A O47B C47B 58(2) . .
O47B C47A O47A 57(2) . .
O47B C47A C47B 75(3) . .
O47A C47A C47B 31(3) . .
O47A C47B C47A 63(5) . .
O47A C47B O47B 43(5) . .
C47A C47B O47B 46.9(19) . .
C48 O48B Na1B 137.2(13) . 1_655
O48A C48 O48B 124.0(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O8 1.921(4) .
Cu1 O10 1.930(4) .
Cu1 O1 1.983(4) .
Cu1 N1 2.043(4) .
Cu1 O12 2.217(4) .
Cu2 O20 1.903(4) .
Cu2 O22 1.936(4) .
Cu2 O1 2.013(3) .
Cu2 N3 2.038(4) .
Cu2 O24 2.256(4) .
Cu2 O16 2.347(4) .
Cu3 O14 1.911(3) .
Cu3 O16 1.934(4) .
Cu3 O1 1.994(4) .
Cu3 N2 2.030(4) .
Cu3 O18 2.245(4) .
Cu3 O10 2.390(4) .
Cu4 O3 1.900(4) .
Cu4 O2 1.921(4) .
Cu4 O24 1.932(4) .
Cu4 O9 1.941(4) .
Cu4 Cu4 2.9608(13) 4_565
Cu5 O4 1.893(3) .
Cu5 O5 1.907(3) .
Cu5 O21 1.956(4) .
Cu5 O18 1.974(4) .
Cu5 Cu5 2.9825(12) 4_565
Cu6 O6 1.897(3) .
Cu6 O7 1.901(3) .
Cu6 O12 1.941(3) .
Cu6 O15 1.964(3) .
Cu6 Cu6 2.9616(10) 4_565
O1 C1 1.455(5) .
O2 C2 1.415(11) .
O2 Cu4 1.921(4) 4_565
O3 C3 1.400(10) .
O3 Cu4 1.900(4) 4_565
O4 C4 1.410(11) .
O4 Cu5 1.893(3) 4_565
O5 C5 1.409(10) .
O5 Cu5 1.907(3) 4_565
O6 C6 1.390(9) .
O6 Cu6 1.897(3) 4_565
O7 C7 1.396(10) .
O7 Cu6 1.901(3) 4_565
N1 C8 1.454(7) .
N1 C17 1.486(9) .
N1 C15 1.493(8) .
C8 C9 1.383(8) .
C8 C13 1.383(8) .
C9 C10 1.372(8) .
C9 C14 1.510(7) .
C10 C11 1.352(10) .
C11 C12 1.378(11) .
C12 C13 1.362(9) .
C14 O9 1.252(7) .
C14 O8 1.259(6) .
C15 C16 1.524(9) .
C16 O11 1.227(7) .
C16 O10 1.248(6) .
C17 C18 1.497(9) .
C18 O13 1.203(7) .
C18 O12 1.278(7) .
N2 C19 1.465(7) .
N2 C26 1.505(6) .
N2 C28 1.508(7) .
C19 C20 1.387(8) .
C19 C24 1.389(7) .
C20 C21 1.393(8) .
C20 C25 1.523(6) .
C21 C22 1.376(8) .
C22 C23 1.363(9) .
C23 C24 1.374(9) .
C25 O15 1.241(6) .
C25 O14 1.253(6) .
C26 C27 1.502(9) .
C27 O17 1.227(7) .
C27 O16 1.274(7) .
C28 C29 1.525(9) .
C29 O19 1.213(7) .
C29 O18 1.263(7) .
O19 Na1B 2.289(8) 1_556
O19 Na1A 2.617(7) 1_556
N3 C30 1.461(8) .
N3 C37 1.501(7) .
N3 C39 1.505(8) .
C30 C31 1.389(8) .
C30 C35 1.395(8) .
C31 C32 1.387(9) .
C31 C36 1.514(8) .
C32 C33 1.373(9) .
C33 C34 1.361(9) .
C34 C35 1.373(9) .
C36 O20 1.251(7) .
C36 O21 1.263(7) .
C37 C38 1.502(8) .
C38 O23 1.217(6) .
C38 O22 1.274(6) .
C39 C40 1.514(10) .
C40 O25 1.232(8) .
C40 O24 1.266(7) .
O25 Na1A 2.657(8) .
Na1A Na1B 1.842(8) .
Na1A O41A 2.026(16) .
Na1A O41B 2.27(2) .
Na1A O44 2.362(11) .
Na1A O42A 2.351(18) .
Na1A O19 2.617(7) 1_554
Na1B O41B 1.95(2) .
Na1B O42B 2.14(3) .
Na1B O42A 2.20(2) .
Na1B O41A 2.277(18) .
Na1B O19 2.289(8) 1_554
Na1B O43A 2.388(18) .
Na1B O48B 2.40(2) 1_455
Na1B O43B 2.792(15) .
Na1B C43 2.996(14) .
O41A O41B 0.69(2) .
O41A C41A 1.34(3) .
O41A C41B 1.63(3) .
C41A C41B 0.66(4) .
C41A O41B 1.25(4) .
O41B C41B 1.49(3) .
O42A O42B 1.10(3) .
O42A C42 1.62(2) .
O42B C42 1.22(3) .
O43A O43B 0.717(19) .
O43A C43 1.15(2) .
O43B C43 1.688(18) .
O44 C44 1.253(17) .
O44 O44 1.35(2) 4_565
C44 O44 1.253(17) 4_565
O45 C45 1.319(15) .
O46 C46 1.40(3) .
O47A C47B 0.74(6) .
O47A O47B 1.20(4) .
O47A C47A 1.27(4) .
O47B C47A 1.24(3) .
O47B C47B 1.63(5) .
C47A C47B 1.43(6) .
O48A C48 1.542(18) .
O48B C48 1.64(2) .
O48B Na1B 2.40(2) 1_655
