#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/27/1512733.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_1512733
loop_
_publ_author_name
'Rebecca A. Joy'
'Hadi Arman'
'Shengchang Xiang'
'Ghezai T. Musie'
_publ_section_title
;
 Synthesis, crystal structure, magnetic and electrochemical studies of two
 copper complexes with carboxylate rich dinucleating ligand
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              220
_journal_page_last               228
_journal_volume                  393
_journal_year                    2012
_chemical_formula_moiety
'C92 H86 Cu8 N8 Na4 O48, 18(H O), 2 (H2 O), 17(O)'
_chemical_formula_sum            'C92 H108 Cu8 N8 Na4 O84'
_chemical_formula_weight         3270.14
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                110.287(2)
_cell_angle_beta                 103.704(3)
_cell_angle_gamma                102.243(2)
_cell_formula_units_Z            1
_cell_length_a                   14.177(3)
_cell_length_b                   18.009(4)
_cell_length_c                   18.663(5)
_cell_measurement_reflns_used    15258
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      40.2
_cell_measurement_theta_min      2.3
_cell_volume                     4109.6(17)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      98(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Saturn724 (2x2 bin mode)
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26172
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.07
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.035
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         12750
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0839
_refine_ls_shift/su_max          0.055
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0050P)²+57.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.1982
_reflns_number_gt                11518
_reflns_number_total             12750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-220-228-2.cif
_cod_data_source_block           Na2Cu2ccdpOH2
_cod_database_code               1512733
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu4 Cu 0.63552(6) 0.26112(5) 0.24692(5) 0.0238(2) Uani 1 1 d . . .
Cu3 Cu 0.50634(6) 0.28084(5) 0.05975(5) 0.0244(2) Uani 1 1 d . . .
Cu2 Cu 0.40492(6) 0.26373(5) 0.28026(5) 0.0241(2) Uani 1 1 d . . .
Cu1 Cu 0.27114(6) 0.19916(5) 0.06290(5) 0.0250(2) Uani 1 1 d . . .
Na1 Na 0.3206(3) 0.10018(19) -0.1331(2) 0.0418(8) Uani 1 1 d . . .
O19 O 0.4103(4) 0.2009(3) 0.0745(3) 0.0249(11) Uani 1 1 d . . .
O5 O 0.2957(4) 0.2457(3) 0.1796(3) 0.0285(11) Uani 1 1 d . . .
O15 O 0.6796(4) 0.2619(3) 0.3576(3) 0.0302(12) Uani 1 1 d . . .
O20 O 0.4901(4) 0.2139(3) 0.2255(3) 0.0245(10) Uani 1 1 d . . .
O8 O 0.5203(4) 0.3797(3) 0.3290(3) 0.0275(11) Uani 1 1 d . . .
O14 O 0.6183(4) 0.2969(3) 0.1571(3) 0.0307(12) Uani 1 1 d . . .
O9 O 0.6742(4) 0.4657(3) 0.4155(3) 0.0293(11) Uani 1 1 d . . .
O10 O 0.4158(4) 0.3640(3) 0.0743(3) 0.0298(12) Uani 1 1 d . . .
O1 O 0.2176(4) 0.0622(3) 0.0420(4) 0.0385(14) Uani 1 1 d . A .
O3 O 0.2333(4) 0.1783(3) -0.0546(3) 0.0311(12) Uani 1 1 d . . .
N3 N 0.6129(5) 0.3580(4) 0.0411(4) 0.0301(14) Uani 1 1 d . . .
N2 N 0.3145(5) 0.3141(4) 0.3395(4) 0.0321(15) Uani 1 1 d . . .
N4 N 0.7875(4) 0.3183(4) 0.2767(3) 0.0268(13) Uani 1 1 d . . .
O17 O 0.6438(4) 0.1326(3) 0.1804(3) 0.0314(12) Uani 1 1 d . . .
O12 O 0.4684(4) 0.2102(3) -0.0649(3) 0.0337(12) Uani 1 1 d . . .
O16 O 0.8168(4) 0.3097(4) 0.4696(3) 0.0393(14) Uani 1 1 d . . .
N1 N 0.1292(5) 0.2083(4) 0.0492(4) 0.0315(15) Uani 1 1 d . . .
C30 C 0.3624(6) 0.3839(4) 0.0232(4) 0.0280(16) Uani 1 1 d . . .
C23 C 0.5876(5) 0.4160(4) 0.3996(4) 0.0254(16) Uani 1 1 d . . .
C24 C 0.3857(6) 0.3742(4) -0.0535(4) 0.0283(16) Uani 1 1 d . . .
C22 C 0.5623(6) 0.4000(4) 0.4678(4) 0.0286(16) Uani 1 1 d . . .
O11 O 0.2886(4) 0.4112(3) 0.0332(3) 0.0366(13) Uani 1 1 d . . .
C34 C 0.7024(6) 0.3982(5) 0.1188(5) 0.0356(18) Uani 1 1 d . . .
H34A H 0.6916 0.4453 0.1572 0.043 Uiso 1 1 calc R . .
H34B H 0.7643 0.4192 0.1084 0.043 Uiso 1 1 calc R . .
C17 C 0.4617(6) 0.3897(4) 0.4731(4) 0.0297(17) Uani 1 1 d . . .
O18 O 0.6345(4) 0.0162(3) 0.2005(4) 0.0423(14) Uani 1 1 d . . .
C2 C 0.0206(6) 0.0620(5) -0.0563(5) 0.0359(19) Uani 1 1 d . . .
C46 C 0.6822(6) 0.0919(5) 0.2163(5) 0.0333(18) Uani 1 1 d . . .
C37 C 0.8296(6) 0.3592(5) 0.3676(4) 0.0299(17) Uani 1 1 d . . .
H37A H 0.8216 0.4141 0.3872 0.036 Uiso 1 1 calc R . .
H37B H 0.9021 0.3660 0.3862 0.036 Uiso 1 1 calc R . .
C13 C 0.2377(6) 0.3281(5) 0.2788(5) 0.0372(19) Uani 1 1 d . . .
H13A H 0.2680 0.3801 0.2759 0.045 Uiso 1 1 calc R . .
H13B H 0.1784 0.3318 0.2954 0.045 Uiso 1 1 calc R . .
C38 C 0.7731(6) 0.3058(5) 0.4010(4) 0.0296(17) Uani 1 1 d . . .
C25 C 0.4878(6) 0.3936(5) -0.0534(5) 0.0320(17) Uani 1 1 d . . .
C10 C 0.1531(6) 0.1968(5) -0.0799(5) 0.0337(18) Uani 1 1 d . . .
O4 O 0.1154(4) 0.1886(4) -0.1509(4) 0.0453(15) Uani 1 1 d . . .
C36 C 0.7925(6) 0.3794(5) 0.2397(5) 0.0335(18) Uani 1 1 d . . .
H36A H 0.8609 0.3988 0.2382 0.040 Uiso 1 1 calc R . .
H36B H 0.7767 0.4274 0.2717 0.040 Uiso 1 1 calc R . .
C45 C 0.9599(6) 0.2324(5) 0.3478(5) 0.0353(18) Uani 1 1 d . . .
H45A H 1.0095 0.2786 0.3526 0.042 Uiso 1 1 calc R . .
C16 C 0.3758(6) 0.3962(5) 0.4128(4) 0.0330(18) Uani 1 1 d . . .
H16A H 0.4044 0.4372 0.3944 0.040 Uiso 1 1 calc R . .
H16B H 0.3298 0.4164 0.4399 0.040 Uiso 1 1 calc R . .
C32 C 0.6376(6) 0.3026(5) -0.0276(5) 0.0367(19) Uani 1 1 d . . .
H32A H 0.6913 0.2825 -0.0064 0.044 Uiso 1 1 calc R . .
H32B H 0.6630 0.3346 -0.0555 0.044 Uiso 1 1 calc R . .
C1 C 0.0772(6) 0.0091(5) -0.0838(5) 0.044(2) Uani 1 1 d . A .
C40 C 0.8617(6) 0.2049(5) 0.2902(4) 0.0296(17) Uani 1 1 d . . .
C8 C 0.0502(6) 0.1267(5) 0.0300(5) 0.0345(18) Uani 1 1 d . . .
H8A H -0.0109 0.1380 0.0391 0.041 Uiso 1 1 calc R . .
H8B H 0.0771 0.1037 0.0672 0.041 Uiso 1 1 calc R . .
C11 C 0.1403(6) 0.2723(5) 0.1299(5) 0.039(2) Uani 1 1 d . . .
H11A H 0.0732 0.2694 0.1350 0.047 Uiso 1 1 calc R . .
H11B H 0.1728 0.3278 0.1349 0.047 Uiso 1 1 calc R . .
C12 C 0.2053(6) 0.2558(5) 0.1965(5) 0.0337(18) Uani 1 1 d . . .
H12A H 0.1664 0.2046 0.1978 0.040 Uiso 1 1 calc R . .
C39 C 0.8426(6) 0.2566(5) 0.2431(4) 0.0302(17) Uani 1 1 d . . .
H39A H 0.8017 0.2194 0.1871 0.036 Uiso 1 1 calc R . .
H39B H 0.9079 0.2877 0.2436 0.036 Uiso 1 1 calc R . .
C35 C 0.7154(6) 0.3365(5) 0.1545(5) 0.0310(17) Uani 1 1 d . . .
H35A H 0.7383 0.2943 0.1201 0.037 Uiso 1 1 calc R . .
C21 C 0.6400(6) 0.3964(5) 0.5281(4) 0.0350(18) Uani 1 1 d . . .
H21A H 0.7056 0.4036 0.5249 0.042 Uiso 1 1 calc R . .
C31 C 0.5808(6) 0.4254(5) 0.0220(5) 0.0328(17) Uani 1 1 d . . .
H31A H 0.6378 0.4600 0.0156 0.039 Uiso 1 1 calc R . .
H31B H 0.5663 0.4606 0.0680 0.039 Uiso 1 1 calc R . .
C41 C 0.7889(6) 0.1314(5) 0.2797(5) 0.0316(17) Uani 1 1 d . . .
C29 C 0.3050(7) 0.3484(5) -0.1250(5) 0.0361(19) Uani 1 1 d . . .
H29A H 0.2381 0.3364 -0.1245 0.043 Uiso 1 1 calc R . .
C9 C 0.1055(6) 0.2355(5) -0.0171(5) 0.0367(19) Uani 1 1 d . . .
H9A H 0.1324 0.2960 0.0048 0.044 Uiso 1 1 calc R . .
H9B H 0.0318 0.2185 -0.0426 0.044 Uiso 1 1 calc R . .
C26 C 0.5029(7) 0.3879(5) -0.1265(5) 0.042(2) Uani 1 1 d . . .
H26A H 0.5696 0.4026 -0.1272 0.050 Uiso 1 1 calc R . .
C18 C 0.4453(7) 0.3790(5) 0.5410(5) 0.040(2) Uani 1 1 d . . .
H18A H 0.3815 0.3754 0.5471 0.048 Uiso 1 1 calc R . .
C42 C 0.8157(7) 0.0922(5) 0.3300(5) 0.041(2) Uani 1 1 d . . .
H42A H 0.7678 0.0441 0.3235 0.050 Uiso 1 1 calc R . .
C14 C 0.2630(6) 0.2521(5) 0.3648(5) 0.042(2) Uani 1 1 d . . .
H14A H 0.1976 0.2164 0.3228 0.050 Uiso 1 1 calc R . .
H14B H 0.2496 0.2811 0.4140 0.050 Uiso 1 1 calc R . .
O6 O 0.3948(5) 0.1921(4) 0.3462(4) 0.0451(15) Uani 1 1 d . . .
C20 C 0.6199(7) 0.3821(5) 0.5925(5) 0.041(2) Uani 1 1 d . . .
H20A H 0.6712 0.3780 0.6310 0.050 Uiso 1 1 calc R . .
C3 C -0.0711(6) 0.0538(5) -0.1127(5) 0.041(2) Uani 1 1 d . . .
H3A H -0.1113 0.0857 -0.0945 0.050 Uiso 1 1 calc R . .
C28 C 0.3221(8) 0.3402(6) -0.1968(5) 0.046(2) Uani 1 1 d . . .
H28A H 0.2671 0.3209 -0.2446 0.055 Uiso 1 1 calc R . .
C6 C 0.0423(7) -0.0458(6) -0.1681(6) 0.059(3) Uani 1 1 d . . .
H6A H 0.0788 -0.0810 -0.1871 0.070 Uiso 1 1 calc R . .
C27 C 0.4226(8) 0.3612(6) -0.1969(5) 0.048(2) Uani 1 1 d . . .
H27A H 0.4350 0.3571 -0.2447 0.058 Uiso 1 1 calc R . .
C19 C 0.5227(7) 0.3739(5) 0.5991(5) 0.044(2) Uani 1 1 d . . .
H19A H 0.5096 0.3650 0.6425 0.053 Uiso 1 1 calc R . .
O13 O 0.5482(6) 0.1867(5) -0.1554(4) 0.076(2) Uani 1 1 d . . .
C33 C 0.5440(8) 0.2284(6) -0.0876(5) 0.045(2) Uani 1 1 d . . .
C44 C 0.9851(7) 0.1927(6) 0.3978(5) 0.045(2) Uani 1 1 d . . .
H44A H 1.0504 0.2129 0.4363 0.054 Uiso 1 1 calc R . .
C15 C 0.3276(8) 0.1989(6) 0.3802(5) 0.051(2) Uani 1 1 d . . .
C7 C 0.1719(7) 0.0050(6) -0.0282(7) 0.063(3) Uani 1 1 d . . .
C5 C -0.0452(7) -0.0474(6) -0.2219(6) 0.059(3) Uani 1 1 d . . .
H5A H -0.0643 -0.0808 -0.2771 0.070 Uiso 1 1 calc R . .
C4 C -0.1036(7) 0.0002(6) -0.1939(5) 0.050(2) Uani 1 1 d . . .
H4A H -0.1647 -0.0036 -0.2294 0.060 Uiso 1 1 calc R . .
C43 C 0.9125(7) 0.1227(6) 0.3903(6) 0.050(2) Uani 1 1 d . . .
H43A H 0.9277 0.0965 0.4246 0.060 Uiso 1 1 calc R . .
H22B H 0.655(9) -0.033(7) -0.178(7) 0.075 Uiso 1 1 d . . .
O21 O 0.4075(6) 0.0486(4) -0.0145(4) 0.0545(17) Uani 1 1 d . . .
O26 O 1.1453(4) 0.4168(5) 0.4698(4) 0.0507(18) Uani 1 1 d . . .
H26 H 1.190(9) 0.437(8) 0.488(8) 0.076 Uiso 1 1 d . . .
O25 O 1.0149(5) 0.4116(5) 0.5629(4) 0.0513(16) Uani 1 1 d D . .
O27 O 0.4779(6) 0.4625(5) 0.2344(4) 0.0590(19) Uani 1 1 d . . .
H27 H 0.484(10) 0.413(8) 0.223(8) 0.089 Uiso 1 1 d . . .
O28 O 0.6865(6) 0.5503(6) 0.3181(5) 0.070(2) Uani 1 1 d . . .
O29 O 0.9473(5) 0.5401(5) 0.6494(4) 0.0612(19) Uani 1 1 d D . .
O31 O 0.2956(7) 0.4955(5) 0.1893(5) 0.073(2) Uani 1 1 d . . .
H31 H 0.355(11) 0.484(9) 0.207(9) 0.110 Uiso 1 1 d . . .
O30 O 0.5282(7) -0.0411(9) 0.2720(6) 0.081(4) Uani 0.70 1 d PD . .
O7 O 0.3088(7) 0.1612(5) 0.4243(5) 0.077(2) Uani 1 1 d . . .
O32 O -0.5000 0.0000 -0.5000 0.074(4) Uani 0.80 2 d SP . .
O33 O 0.1130(9) 0.4791(5) 0.2244(6) 0.090(3) Uani 1 1 d D . .
O24 O 0.2237(11) 0.1197(7) -0.2422(5) 0.061(4) Uani 0.60 1 d P . .
O34 O 0.5660(8) 0.1576(9) 0.3994(9) 0.056(4) Uani 0.50 1 d P . .
O35 O 0.3534(11) -0.0389(14) 0.2569(11) 0.101(7) Uani 0.50 1 d P . .
O36 O 0.0580(8) -0.2101(7) 0.2297(6) 0.103(3) Uani 1 1 d D . .
H36C H 0.024(13) -0.270(5) 0.181(7) 0.154 Uiso 1 1 d D . .
O37 O 0.1346(8) 0.4623(8) -0.0389(8) 0.123(4) Uani 1 1 d D . .
O2A O 0.1976(18) -0.0650(16) -0.0397(14) 0.066(7) Uani 0.50 1 d P A 1
O2B O 0.210(2) -0.0480(19) -0.0719(13) 0.093(11) Uani 0.50 1 d P A 2
O38 O 0.1564(9) -0.2991(7) 0.1842(7) 0.052(3) Uani 0.60 1 d P . .
O39 O 0.2343(11) -0.1982(8) 0.1528(7) 0.054(4) Uani 0.50 1 d P . .
O40 O -0.0618(9) 0.3640(10) 0.0890(9) 0.064(4) Uani 0.50 1 d P . .
O41 O 0.1636(10) -0.2062(10) -0.0030(7) 0.083(5) Uani 0.60 1 d P . .
O42 O 0.2966(14) -0.3426(10) 0.2071(10) 0.076(5) Uani 0.50 1 d P . .
O43 O -0.2111(12) 0.2227(9) -0.4408(9) 0.092(5) Uani 0.60 1 d P . .
O44 O -0.1283(12) 0.3569(9) -0.2786(9) 0.067(4) Uani 0.50 1 d P . .
O45 O 0.9288(12) 0.3992(11) 0.9550(10) 0.077(5) Uani 0.50 1 d P . .
O46 O 0.4693(14) -0.2141(13) 0.3027(11) 0.090(6) Uani 0.50 1 d P . .
O47 O -0.3526(16) -0.0105(12) -0.4102(12) 0.096(6) Uani 0.50 1 d P . .
O48 O -0.0076(17) 0.2057(12) -0.3741(11) 0.078(6) Uani 0.40 1 d P . .
O49 O 0.683(2) -0.1478(16) 0.3479(14) 0.082(7) Uani 0.35 1 d P . .
O50 O -0.161(2) 0.1053(16) -0.3983(17) 0.054(7) Uani 0.25 1 d P . .
O51 O 1.1193(11) 0.3743(9) 0.6773(9) 0.085(4) Uiso 0.60 1 d P . .
H28B H 0.632(12) 0.516(10) 0.296(10) 0.127 Uiso 1 1 d . . .
H25B H 0.955(4) 0.386(9) 0.551(9) 0.127 Uiso 1 1 d D . .
H29B H 0.897(9) 0.555(9) 0.614(8) 0.127 Uiso 1 1 d D . .
H33B H 0.119(13) 0.527(4) 0.231(10) 0.127 Uiso 1 1 d D . .
H29C H 0.904(10) 0.514(9) 0.676(8) 0.127 Uiso 1 1 d D . .
H37C H 0.189(7) 0.459(10) -0.013(9) 0.127 Uiso 1 1 d D . .
H30B H 0.578(14) -0.082(11) 0.279(13) 0.127 Uiso 0.70 1 d PD . .
Na2 Na 0.4890(2) -0.0035(2) 0.08743(18) 0.0388(8) Uani 1 1 d . . .
O22 O 0.3724(5) 0.0394(4) 0.1492(4) 0.0417(15) Uani 1 1 d . . .
O23 O 0.3615(8) -0.1303(4) -0.0182(4) 0.086(3) Uani 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
O20 Cu4 O14 95.8(2) . .
O20 Cu4 O15 94.8(2) . .
O14 Cu4 O15 162.3(2) . .
O20 Cu4 N4 175.5(2) . .
O14 Cu4 N4 85.4(2) . .
O15 Cu4 N4 83.1(2) . .
O20 Cu4 O17 90.64(19) . .
O14 Cu4 O17 98.6(2) . .
O15 Cu4 O17 95.4(2) . .
N4 Cu4 O17 93.5(2) . .
O19 Cu3 O14 92.2(2) . .
O19 Cu3 N3 175.4(2) . .
O14 Cu3 N3 86.5(2) . .
O19 Cu3 O12 95.2(2) . .
O14 Cu3 O12 133.0(2) . .
N3 Cu3 O12 82.5(2) . .
O19 Cu3 O10 91.8(2) . .
O14 Cu3 O10 118.5(2) . .
N3 Cu3 O10 92.8(2) . .
O12 Cu3 O10 107.6(2) . .
O20 Cu2 O5 96.1(2) . .
O20 Cu2 N2 178.4(2) . .
O5 Cu2 N2 84.7(2) . .
O20 Cu2 O6 96.1(2) . .
O5 Cu2 O6 125.6(2) . .
N2 Cu2 O6 82.3(3) . .
O20 Cu2 O8 88.5(2) . .
O5 Cu2 O8 112.3(2) . .
N2 Cu2 O8 92.4(2) . .
O6 Cu2 O8 120.8(2) . .
O19 Cu1 O5 94.4(2) . .
O19 Cu1 O3 94.2(2) . .
O5 Cu1 O3 164.4(2) . .
O19 Cu1 N1 174.1(2) . .
O5 Cu1 N1 86.6(2) . .
O3 Cu1 N1 83.6(2) . .
O19 Cu1 O1 92.8(2) . .
O5 Cu1 O1 96.0(2) . .
O3 Cu1 O1 96.5(2) . .
N1 Cu1 O1 92.9(2) . .
O12 Na1 O18 106.7(2) . 2_655
O12 Na1 O24 108.4(4) . .
O18 Na1 O24 101.9(3) 2_655 .
O12 Na1 O3 90.3(2) . .
O18 Na1 O3 157.6(3) 2_655 .
O24 Na1 O3 85.9(3) . .
O12 Na1 O21 82.1(2) . .
O18 Na1 O21 73.6(2) 2_655 .
O24 Na1 O21 169.5(4) . .
O3 Na1 O21 95.0(2) . .
O12 Na1 Na2 76.70(17) . 2_655
O18 Na1 Na2 42.10(16) 2_655 2_655
O24 Na1 Na2 140.3(3) . 2_655
O3 Na1 Na2 133.84(18) . 2_655
O21 Na1 Na2 39.93(14) . 2_655
Cu3 O19 Cu1 123.3(3) . .
C12 O5 Cu1 111.4(4) . .
C12 O5 Cu2 110.6(4) . .
Cu1 O5 Cu2 136.9(3) . .
C38 O15 Cu4 114.5(5) . .
Cu2 O20 Cu4 128.0(2) . .
C23 O8 Cu2 126.9(5) . .
C35 O14 Cu4 111.2(4) . .
C35 O14 Cu3 109.6(4) . .
Cu4 O14 Cu3 138.5(3) . .
C30 O10 Cu3 131.1(5) . .
C7 O1 Cu1 121.3(7) . .
C10 O3 Cu1 113.1(5) . .
C10 O3 Na1 128.6(5) . .
Cu1 O3 Na1 117.1(2) . .
C32 N3 C34 111.9(6) . .
C32 N3 C31 110.6(6) . .
C34 N3 C31 108.8(6) . .
C32 N3 Cu3 105.3(5) . .
C34 N3 Cu3 105.2(4) . .
C31 N3 Cu3 115.0(5) . .
C14 N2 C13 110.9(6) . .
C14 N2 C16 110.2(6) . .
C13 N2 C16 110.1(6) . .
C14 N2 Cu2 107.3(5) . .
C13 N2 Cu2 106.2(4) . .
C16 N2 Cu2 112.1(4) . .
C36 N4 C37 113.0(6) . .
C36 N4 C39 110.2(6) . .
C37 N4 C39 110.6(5) . .
C36 N4 Cu4 104.6(4) . .
C37 N4 Cu4 105.8(4) . .
C39 N4 Cu4 112.4(4) . .
C46 O17 Cu4 123.3(4) . .
C46 O17 Na2 88.5(4) . .
Cu4 O17 Na2 126.6(2) . .
C33 O12 Cu3 110.6(5) . .
C33 O12 Na1 128.6(5) . .
Cu3 O12 Na1 119.5(3) . .
C9 N1 C11 113.6(6) . .
C9 N1 C8 111.5(6) . .
C11 N1 C8 109.7(6) . .
C9 N1 Cu1 105.6(5) . .
C11 N1 Cu1 103.8(4) . .
C8 N1 Cu1 112.5(5) . .
O11 C30 O10 123.1(7) . .
O11 C30 C24 117.6(6) . .
O10 C30 C24 119.3(7) . .
O9 C23 O8 123.1(7) . .
O9 C23 C22 118.1(6) . .
O8 C23 C22 118.8(6) . .
C29 C24 C25 119.7(7) . .
C29 C24 C30 118.9(7) . .
C25 C24 C30 121.4(7) . .
C21 C22 C17 119.8(7) . .
C21 C22 C23 118.9(7) . .
C17 C22 C23 121.4(7) . .
N3 C34 C35 110.6(6) . .
N3 C34 H34A 109.5 . .
C35 C34 H34A 109.5 . .
N3 C34 H34B 109.5 . .
C35 C34 H34B 109.5 . .
H34A C34 H34B 108.1 . .
C18 C17 C22 118.0(7) . .
C18 C17 C16 119.1(7) . .
C22 C17 C16 122.8(7) . .
C46 O18 Na1 124.8(5) . 2_655
C46 O18 Na2 96.2(5) . .
Na1 O18 Na2 97.7(2) 2_655 .
C3 C2 C1 117.9(7) . .
C3 C2 C8 117.0(7) . .
C1 C2 C8 125.0(8) . .
O17 C46 O18 122.4(7) . .
O17 C46 C41 120.8(7) . .
O18 C46 C41 116.7(7) . .
O17 C46 Na2 65.2(4) . .
O18 C46 Na2 57.5(4) . .
C41 C46 Na2 171.8(5) . .
N4 C37 C38 109.6(6) . .
N4 C37 H37A 109.8 . .
C38 C37 H37A 109.8 . .
N4 C37 H37B 109.8 . .
C38 C37 H37B 109.8 . .
H37A C37 H37B 108.2 . .
N2 C13 C12 108.9(6) . .
N2 C13 H13A 109.9 . .
C12 C13 H13A 109.9 . .
N2 C13 H13B 109.9 . .
C12 C13 H13B 109.9 . .
H13A C13 H13B 108.3 . .
O16 C38 O15 124.1(8) . .
O16 C38 C37 119.6(7) . .
O15 C38 C37 116.3(6) . .
C26 C25 C24 117.6(7) . .
C26 C25 C31 118.7(7) . .
C24 C25 C31 123.5(7) . .
O4 C10 O3 124.1(8) . .
O4 C10 C9 118.9(7) . .
O3 C10 C9 116.9(7) . .
N4 C36 C35 108.3(6) . .
N4 C36 H36A 110.0 . .
C35 C36 H36A 110.0 . .
N4 C36 H36B 110.0 . .
C35 C36 H36B 110.0 . .
H36A C36 H36B 108.4 . .
C44 C45 C40 121.9(8) . .
C44 C45 H45A 119.0 . .
C40 C45 H45A 119.0 . .
C17 C16 N2 113.7(6) . .
C17 C16 H16A 108.8 . .
N2 C16 H16A 108.8 . .
C17 C16 H16B 108.8 . .
N2 C16 H16B 108.8 . .
H16A C16 H16B 107.7 . .
N3 C32 C33 111.5(6) . .
N3 C32 H32A 109.3 . .
C33 C32 H32A 109.3 . .
N3 C32 H32B 109.3 . .
C33 C32 H32B 109.3 . .
H32A C32 H32B 108.0 . .
C2 C1 C6 118.5(9) . .
C2 C1 C7 123.7(8) . .
C6 C1 C7 117.7(8) . .
C45 C40 C41 118.5(7) . .
C45 C40 C39 116.5(7) . .
C41 C40 C39 125.0(7) . .
N1 C8 C2 113.7(7) . .
N1 C8 H8A 108.8 . .
C2 C8 H8A 108.8 . .
N1 C8 H8B 108.8 . .
C2 C8 H8B 108.8 . .
H8A C8 H8B 107.7 . .
N1 C11 C12 109.2(6) . .
N1 C11 H11A 109.8 . .
C12 C11 H11A 109.9 . .
N1 C11 H11B 109.9 . .
C12 C11 H11B 109.8 . .
H11A C11 H11B 108.3 . .
O5 C12 C13 107.9(6) . .
O5 C12 C11 108.7(6) . .
C13 C12 C11 111.6(7) . .
O5 C12 H12A 109.5 . .
C13 C12 H12A 109.5 . .
C11 C12 H12A 109.5 . .
C40 C39 N4 113.5(6) . .
C40 C39 H39A 108.9 . .
N4 C39 H39A 108.9 . .
C40 C39 H39B 108.9 . .
N4 C39 H39B 108.9 . .
H39A C39 H39B 107.7 . .
O14 C35 C34 108.3(6) . .
O14 C35 C36 108.9(6) . .
C34 C35 C36 111.2(6) . .
O14 C35 H35A 109.5 . .
C34 C35 H35A 109.5 . .
C36 C35 H35A 109.5 . .
C20 C21 C22 120.7(8) . .
C20 C21 H21A 119.7 . .
C22 C21 H21A 119.7 . .
N3 C31 C25 114.7(6) . .
N3 C31 H31A 108.6 . .
C25 C31 H31A 108.6 . .
N3 C31 H31B 108.6 . .
C25 C31 H31B 108.6 . .
H31A C31 H31B 107.6 . .
C42 C41 C40 118.7(7) . .
C42 C41 C46 117.3(7) . .
C40 C41 C46 124.0(7) . .
C28 C29 C24 121.3(8) . .
C28 C29 H29A 119.3 . .
C24 C29 H29A 119.3 . .
N1 C9 C10 109.9(6) . .
N1 C9 H9A 109.7 . .
C10 C9 H9A 109.7 . .
N1 C9 H9B 109.7 . .
C10 C9 H9B 109.7 . .
H9A C9 H9B 108.2 . .
C27 C26 C25 122.1(9) . .
C27 C26 H26A 119.0 . .
C25 C26 H26A 119.0 . .
C19 C18 C17 121.3(8) . .
C19 C18 H18A 119.3 . .
C17 C18 H18A 119.3 . .
C41 C42 C43 122.3(8) . .
C41 C42 H42A 118.8 . .
C43 C42 H42A 118.8 . .
N2 C14 C15 111.6(7) . .
N2 C14 H14A 109.3 . .
C15 C14 H14A 109.3 . .
N2 C14 H14B 109.3 . .
C15 C14 H14B 109.3 . .
H14A C14 H14B 108.0 . .
C15 O6 Cu2 113.1(6) . .
C21 C20 C19 120.0(8) . .
C21 C20 H20A 120.0 . .
C19 C20 H20A 120.0 . .
C4 C3 C2 122.5(9) . .
C4 C3 H3A 118.7 . .
C2 C3 H3A 118.7 . .
C29 C28 C27 119.4(8) . .
C29 C28 H28A 120.3 . .
C27 C28 H28A 120.3 . .
C5 C6 C1 121.0(9) . .
C5 C6 H6A 119.5 . .
C1 C6 H6A 119.5 . .
C26 C27 C28 119.8(8) . .
C26 C27 H27A 120.1 . .
C28 C27 H27A 120.1 . .
C18 C19 C20 120.2(8) . .
C18 C19 H19A 119.9 . .
C20 C19 H19A 119.9 . .
O13 C33 O12 123.8(9) . .
O13 C33 C32 117.9(9) . .
O12 C33 C32 118.3(7) . .
C45 C44 C43 119.7(8) . .
C45 C44 H44A 120.1 . .
C43 C44 H44A 120.1 . .
O6 C15 O7 124.0(10) . .
O6 C15 C14 118.1(8) . .
O7 C15 C14 117.9(9) . .
O1 C7 O2B 127.5(13) . .
O1 C7 O2A 113.8(14) . .
O2B C7 O2A 34.9(15) . .
O1 C7 C1 119.9(8) . .
O2B C7 C1 109.5(13) . .
O2A C7 C1 124.2(12) . .
C4 C5 C6 120.1(9) . .
C4 C5 H5A 119.9 . .
C6 C5 H5A 119.9 . .
C5 C4 C3 119.6(9) . .
C5 C4 H4A 120.2 . .
C3 C4 H4A 120.2 . .
C44 C43 C42 118.7(8) . .
C44 C43 H43A 120.7 . .
C42 C43 H43A 120.7 . .
Na2 O21 Na2 88.4(2) 2_655 .
Na2 O21 Na1 88.8(2) 2_655 .
Na2 O21 Na1 177.0(3) . .
H29B O29 H29C 103(10) . .
O21 Na2 O22 174.4(3) 2_655 .
O21 Na2 O23 82.2(3) 2_655 .
O22 Na2 O23 94.0(3) . .
O21 Na2 O18 81.8(3) 2_655 .
O22 Na2 O18 103.8(2) . .
O23 Na2 O18 130.1(3) . .
O21 Na2 O21 91.6(2) 2_655 .
O22 Na2 O21 83.6(2) . .
O23 Na2 O21 78.0(3) . .
O18 Na2 O21 149.2(3) . .
O21 Na2 O17 87.8(2) 2_655 .
O22 Na2 O17 95.6(2) . .
O23 Na2 O17 168.8(3) . .
O18 Na2 O17 52.49(18) . .
O21 Na2 O17 97.4(2) . .
O21 Na2 C46 82.9(3) 2_655 .
O22 Na2 C46 102.1(2) . .
O23 Na2 C46 154.4(3) . .
O18 Na2 C46 26.3(2) . .
O21 Na2 C46 123.2(3) . .
O17 Na2 C46 26.28(19) . .
O21 Na2 Na2 48.64(19) 2_655 2_655
O22 Na2 Na2 126.5(2) . 2_655
O23 Na2 Na2 75.6(2) . 2_655
O18 Na2 Na2 123.2(2) . 2_655
O21 Na2 Na2 42.93(16) . 2_655
O17 Na2 Na2 94.02(18) . 2_655
C46 Na2 Na2 109.1(2) . 2_655
O21 Na2 Na1 51.27(19) 2_655 2_655
O22 Na2 Na1 133.6(2) . 2_655
O23 Na2 Na1 95.5(3) . 2_655
O18 Na2 Na1 40.18(15) . 2_655
O21 Na2 Na1 142.83(19) . 2_655
O17 Na2 Na1 81.96(15) . 2_655
C46 Na2 Na1 58.99(17) . 2_655
Na2 Na2 Na1 99.91(14) 2_655 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu4 O20 1.940(5) .
Cu4 O14 1.977(5) .
Cu4 O15 2.006(5) .
Cu4 N4 2.026(6) .
Cu4 O17 2.259(5) .
Cu3 O19 1.903(5) .
Cu3 O14 1.994(5) .
Cu3 N3 2.007(6) .
Cu3 O12 2.093(5) .
Cu3 O10 2.159(5) .
Cu2 O20 1.928(5) .
Cu2 O5 2.004(5) .
Cu2 N2 2.039(6) .
Cu2 O6 2.075(6) .
Cu2 O8 2.095(5) .
Cu1 O19 1.926(5) .
Cu1 O5 1.954(5) .
Cu1 O3 2.007(5) .
Cu1 N1 2.017(6) .
Cu1 O1 2.282(5) .
Na1 O12 2.273(6) .
Na1 O18 2.345(6) 2_655
Na1 O24 2.352(10) .
Na1 O3 2.414(6) .
Na1 O21 2.811(8) .
Na1 Na2 3.602(5) 2_655
O5 C12 1.424(9) .
O15 C38 1.281(9) .
O8 C23 1.271(9) .
O14 C35 1.431(9) .
O9 C23 1.253(9) .
O10 C30 1.274(9) .
O1 C7 1.255(11) .
O3 C10 1.280(9) .
N3 C32 1.496(10) .
N3 C34 1.499(10) .
N3 C31 1.505(9) .
N2 C14 1.480(10) .
N2 C13 1.503(11) .
N2 C16 1.518(9) .
N4 C36 1.488(10) .
N4 C37 1.498(9) .
N4 C39 1.535(9) .
O17 C46 1.272(9) .
O17 Na2 2.608(6) .
O12 C33 1.265(10) .
O16 C38 1.253(9) .
N1 C9 1.474(10) .
N1 C11 1.493(10) .
N1 C8 1.514(10) .
C30 O11 1.272(9) .
C30 C24 1.504(10) .
C23 C22 1.505(10) .
C24 C29 1.388(11) .
C24 C25 1.416(11) .
C22 C21 1.406(11) .
C22 C17 1.430(11) .
C34 C35 1.501(11) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C17 C18 1.409(11) .
C17 C16 1.505(11) .
O18 C46 1.279(10) .
O18 Na1 2.345(6) 2_655
O18 Na2 2.437(7) .
C2 C3 1.408(12) .
C2 C1 1.413(12) .
C2 C8 1.517(11) .
C46 C41 1.520(11) .
C46 Na2 2.873(8) .
C37 C38 1.509(11) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C13 C12 1.513(10) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C25 C26 1.402(11) .
C25 C31 1.513(11) .
C10 O4 1.249(10) .
C10 C9 1.524(12) .
C36 C35 1.513(11) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C45 C44 1.387(12) .
C45 C40 1.404(11) .
C45 H45A 0.9300 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C32 C33 1.518(13) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C1 C6 1.428(12) .
C1 C7 1.524(14) .
C40 C41 1.415(11) .
C40 C39 1.507(11) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C11 C12 1.521(12) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9800 .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C35 H35A 0.9800 .
C21 C20 1.392(12) .
C21 H21A 0.9300 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C41 C42 1.387(12) .
C29 C28 1.381(12) .
C29 H29A 0.9300 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C26 C27 1.370(13) .
C26 H26A 0.9300 .
C18 C19 1.393(13) .
C18 H18A 0.9300 .
C42 C43 1.405(12) .
C42 H42A 0.9300 .
C14 C15 1.509(14) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
O6 C15 1.268(11) .
C20 C19 1.393(13) .
C20 H20A 0.9300 .
C3 C4 1.381(12) .
C3 H3A 0.9300 .
C28 C27 1.395(14) .
C28 H28A 0.9300 .
C6 C5 1.387(15) .
C6 H6A 0.9300 .
C27 H27A 0.9300 .
C19 H19A 0.9300 .
O13 C33 1.251(11) .
C44 C43 1.389(13) .
C44 H44A 0.9300 .
C15 O7 1.275(11) .
C7 O2B 1.32(3) .
C7 O2A 1.34(3) .
C5 C4 1.376(14) .
C5 H5A 0.9300 .
C4 H4A 0.9300 .
C43 H43A 0.9300 .
O21 Na2 2.313(7) 2_655
O21 Na2 2.548(8) .
O26 H26 0.60(12) .
O25 H25B 0.81(2) .
O27 H27 0.86(12) .
O28 H28B 0.78(15) .
O29 H29B 1.00(2) .
O29 H29C 1.01(2) .
O31 H31 0.92(14) .
O30 H30B 1.14(2) .
O33 H33B 0.82(2) .
O36 H36C 1.06(2) .
O37 H37C 0.82(2) .
Na2 O21 2.313(7) 2_655
Na2 O22 2.342(7) .
Na2 O23 2.410(8) .
Na2 Na2 3.394(7) 2_655
Na2 Na1 3.602(5) 2_655
