#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:01:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179876 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/72/7017222.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_7017222
loop_
_publ_author_name
'Korzeniak, Tomasz'
'Pinkowicz, Dawid'
'Nitek, Wojciech'
'Bałanda, Maria'
'Fitta, Magdalena'
'Sieklucka, Barbara'
_publ_section_title
;
 The role of carboxylate ligands in two novel cyanido-bridged 2D
 coordination networks Cu(II)-W(V) and Mn(II)-Nb(IV).
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12350
_journal_page_last               12357
_journal_paper_doi               10.1039/c1dt10800j
_journal_volume                  40
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C36 H10 Cu6 N26 O4 W3'
_chemical_formula_sum            'C30 H28 Cu4 N18 O12 W2'
_chemical_formula_weight         1454.56
_chemical_name_common            'Compound X'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2011-04-29T13:57:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                102.579(2)
_cell_angle_beta                 109.1230(10)
_cell_angle_gamma                90.039(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0468(3)
_cell_length_b                   13.4872(3)
_cell_length_c                   14.3727(3)
_cell_measurement_reflns_used    10351
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_measurement_wavelength     0.71073
_cell_volume                     2325.05(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.241168E-1
_diffrn_orient_matrix_UB_12      0.157131E-1
_diffrn_orient_matrix_UB_13      0.755938E-1
_diffrn_orient_matrix_UB_21      -0.13132E-1
_diffrn_orient_matrix_UB_22      -0.737079E-1
_diffrn_orient_matrix_UB_23      -0.23654E-2
_diffrn_orient_matrix_UB_31      0.76599E-1
_diffrn_orient_matrix_UB_32      -0.112603E-1
_diffrn_orient_matrix_UB_33      0.27928E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19445
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.66
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    6.798
_exptl_absorpt_correction_T_max  0.7274
_exptl_absorpt_correction_T_min  0.3434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.641
_refine_diff_density_min         -1.915
_refine_diff_density_rms         0.248
_refine_ls_extinction_coef       0.00140(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         10594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0505P)²+33.9828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                8528
_reflns_number_total             10594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10800j.txt
_cod_data_source_block           cupil
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_cell_volume        2325.04(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017222
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
W1 W 0.67247(3) 0.02740(2) 0.39537(3) 0.01385(11) Uani 1 1 d .
W2 W 1.16454(3) 0.42034(2) 0.37290(3) 0.01398(11) Uani 1 1 d .
Cu3 Cu 1.05503(9) 0.25410(8) 0.63095(9) 0.0189(2) Uani 1 1 d .
Cu4 Cu 0.53417(9) 0.31556(8) 0.62548(8) 0.0173(2) Uani 1 1 d .
Cu5 Cu 0.22502(11) 0.03669(9) 0.23523(9) 0.0269(3) Uani 1 1 d .
Cu6 Cu 0.72607(10) 0.34530(8) 0.25528(9) 0.0235(3) Uani 1 1 d .
C11 C 0.5848(8) -0.1176(7) 0.3689(7) 0.0230(19) Uani 1 1 d .
N11 N 0.5391(7) -0.1946(6) 0.3577(7) 0.0271(18) Uani 1 1 d .
C12 C 0.7946(7) -0.0788(7) 0.3942(7) 0.0196(18) Uani 1 1 d .
N12 N 0.8564(7) -0.1384(6) 0.3891(7) 0.0267(18) Uani 1 1 d .
C13 C 0.8243(7) 0.1149(7) 0.4873(8) 0.0214(19) Uani 1 1 d .
N13 N 0.9027(7) 0.1623(7) 0.5353(8) 0.032(2) Uani 1 1 d .
C14 C 0.6199(7) 0.1504(7) 0.4884(6) 0.0178(17) Uani 1 1 d .
N14 N 0.5938(7) 0.2173(6) 0.5383(7) 0.0264(18) Uani 1 1 d .
N15 N 0.4152(7) 0.0501(7) 0.2683(7) 0.031(2) Uani 1 1 d .
C15 C 0.5037(8) 0.0446(7) 0.3127(7) 0.0214(19) Uani 1 1 d .
C16 C 0.6886(8) 0.1541(7) 0.3311(7) 0.0215(19) Uani 1 1 d .
N16 N 0.7025(7) 0.2234(6) 0.3018(7) 0.0278(18) Uani 1 1 d .
C17 C 0.6622(8) -0.0346(8) 0.2415(8) 0.027(2) Uani 1 1 d .
N17 N 0.6590(10) -0.0656(8) 0.1586(7) 0.048(3) Uani 1 1 d .
C18 C 0.7123(8) -0.0076(7) 0.5449(7) 0.0193(18) Uani 1 1 d .
N18 N 0.7359(7) -0.0211(6) 0.6232(7) 0.0267(18) Uani 1 1 d .
C21 C 1.0696(7) 0.5507(7) 0.3525(7) 0.0204(18) Uani 1 1 d .
N21 N 1.0198(7) 0.6188(6) 0.3447(7) 0.0288(19) Uani 1 1 d .
C22 C 1.2055(8) 0.5239(6) 0.5216(7) 0.0198(18) Uani 1 1 d .
N22 N 1.2296(8) 0.5706(6) 0.6026(7) 0.0296(19) Uani 1 1 d .
C23 C 1.1189(8) 0.3421(7) 0.4720(7) 0.0201(18) Uani 1 1 d .
N23 N 1.0938(7) 0.3055(6) 0.5265(7) 0.0252(18) Uani 1 1 d .
C24 C 1.1849(8) 0.2653(6) 0.3067(7) 0.023(2) Uani 1 1 d .
N24 N 1.2017(7) 0.1831(6) 0.2763(6) 0.0259(18) Uani 1 1 d .
C25 C 1.1379(9) 0.4169(7) 0.2165(8) 0.028(2) Uani 1 1 d .
N25 N 1.1219(10) 0.4138(9) 0.1319(8) 0.050(3) Uani 1 1 d .
C26 C 0.9988(7) 0.3584(7) 0.2990(8) 0.0231(19) Uani 1 1 d .
N26 N 0.9093(8) 0.3278(8) 0.2656(8) 0.038(2) Uani 1 1 d .
C27 C 1.2856(7) 0.5258(7) 0.3657(7) 0.0185(17) Uani 1 1 d .
N27 N 1.3506(6) 0.5798(6) 0.3610(7) 0.0244(17) Uani 1 1 d .
C28 C 1.3182(7) 0.3783(7) 0.4625(7) 0.0217(19) Uani 1 1 d .
N28 N 1.4001(7) 0.3563(7) 0.5111(7) 0.0272(18) Uani 1 1 d .
O31 O 1.0542(10) 0.2257(7) 0.7568(7) 0.061(3) Uani 1 1 d .
H31A H 1.0738 0.2743 0.8094 0.091 Uiso 1 1 d R
H31B H 1.0428 0.1652 0.7614 0.091 Uiso 1 1 d R
O41 O 0.4934(7) 0.3998(5) 0.7348(6) 0.0363(19) Uani 1 1 d .
H41A H 0.5012 0.4662 0.7529 0.054 Uiso 1 1 d R
H41B H 0.4376 0.3715 0.753 0.054 Uiso 1 1 d R
N51 N 0.1893(7) -0.1124(6) 0.1718(7) 0.0287(19) Uani 1 1 d .
C52 C 0.1453(10) -0.1297(9) 0.0703(8) 0.034(2) Uani 1 1 d .
C53 C 0.1064(11) -0.2265(10) 0.0128(10) 0.048(3) Uani 1 1 d .
H53 H 0.074 -0.2368 -0.057 0.058 Uiso 1 1 calc R
C54 C 0.1148(12) -0.3070(10) 0.0571(11) 0.054(4) Uani 1 1 d .
H54 H 0.0886 -0.3723 0.0182 0.064 Uiso 1 1 calc R
C55 C 0.1621(12) -0.2902(10) 0.1592(11) 0.052(4) Uani 1 1 d .
H55 H 0.1707 -0.3436 0.1919 0.063 Uiso 1 1 calc R
C56 C 0.1970(10) -0.1915(8) 0.2127(11) 0.043(3) Uani 1 1 d .
H56 H 0.2283 -0.18 0.2827 0.052 Uiso 1 1 calc R
C57 C 0.1413(10) -0.0363(9) 0.0292(9) 0.039(3) Uani 1 1 d .
O58 O 0.1787(8) 0.0470(6) 0.0964(6) 0.040(2) Uani 1 1 d .
O59 O 0.1056(11) -0.0454(8) -0.0633(7) 0.072(3) Uani 1 1 d .
N61 N 0.6705(7) 0.2709(7) 0.1105(6) 0.0253(17) Uani 1 1 d .
C62 C 0.6592(9) 0.3329(9) 0.0483(8) 0.034(2) Uani 1 1 d .
C63 C 0.6213(12) 0.2968(12) -0.0553(10) 0.053(3) Uani 1 1 d .
H63 H 0.6152 0.3411 -0.0979 0.064 Uiso 1 1 calc R
C64 C 0.5925(12) 0.1937(13) -0.0951(10) 0.058(4) Uani 1 1 d .
H64 H 0.5637 0.1681 -0.1647 0.069 Uiso 1 1 calc R
C65 C 0.6068(11) 0.1309(12) -0.0315(10) 0.052(3) Uani 1 1 d .
H65 H 0.5913 0.061 -0.0569 0.062 Uiso 1 1 calc R
C66 C 0.6448(10) 0.1711(9) 0.0722(9) 0.038(3) Uani 1 1 d .
H66 H 0.6525 0.1278 0.1159 0.046 Uiso 1 1 calc R
C67 C 0.6937(11) 0.4417(10) 0.0994(11) 0.047(3) Uani 1 1 d .
O68 O 0.7230(7) 0.4627(5) 0.1948(6) 0.0347(18) Uani 1 1 d .
O69 O 0.6921(11) 0.5052(9) 0.0492(9) 0.082(4) Uani 1 1 d .
O70 O 0.5239(9) 0.3970(7) 0.2452(9) 0.059(3) Uani 1 1 d .
H70 H 0.4868 0.3795 0.1826 0.089 Uiso 1 1 d R
C71 C 0.4735(15) 0.3466(14) 0.2959(18) 0.087(7) Uani 1 1 d .
H71A H 0.4986 0.3793 0.3667 0.13 Uiso 1 1 calc R
H71B H 0.4911 0.2769 0.2874 0.13 Uiso 1 1 calc R
H71C H 0.396 0.3491 0.2685 0.13 Uiso 1 1 calc R
O1 O 0.0154(13) 0.0282(10) -0.2287(9) 0.091(4) Uani 1 1 d .
H1 H 0.0395 0.0179 -0.1732 0.136 Uiso 1 1 d R
C1 C 0.0291(14) -0.0525(11) -0.3009(13) 0.061(4) Uani 1 1 d .
H1A H 0.0849 -0.0328 -0.3247 0.091 Uiso 1 1 calc R
H1B H -0.038 -0.0706 -0.3565 0.091 Uiso 1 1 calc R
H1C H 0.0498 -0.1099 -0.2713 0.091 Uiso 1 1 calc R
O2 O 0.4091(13) 0.3428(12) 0.0523(13) 0.114(5) Uani 1 1 d .
H2A H 0.3579 0.3021 0.0498 0.171 Uiso 1 1 d R
H2B H 0.3833 0.3762 0.0071 0.171 Uiso 1 1 d R
O3 O 0.290(3) 0.1712(13) 0.0154(17) 0.246(17) Uani 1 1 d .
H3A H 0.2566 0.1335 0.0392 0.368 Uiso 1 1 d R
H3B H 0.3047 0.1392 -0.0364 0.368 Uiso 1 1 d R
O4 O 0.6874(17) 0.6711(11) 0.2355(16) 0.170(11) Uani 1 1 d .
H4A H 0.6995 0.6008 0.2216 0.255 Uiso 1 1 d R
H4B H 0.7089 0.717 0.2123 0.255 Uiso 1 1 d R
O5 O 1.1143(13) 0.3772(14) 0.9212(9) 0.134(8) Uani 1 1 d .
H5A H 1.124 0.3799 0.9832 0.201 Uiso 1 1 d R
H5B H 1.1522 0.4272 0.9185 0.201 Uiso 1 1 d R
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 0 '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 0.006 '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'
W W -0.849 6.8722 '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
C12 W1 C17 71.2(4) . .
C12 W1 C16 114.3(3) . .
C17 W1 C16 73.0(4) . .
C12 W1 C14 144.7(3) . .
C17 W1 C14 142.0(3) . .
C16 W1 C14 77.6(3) . .
C12 W1 C11 76.9(4) . .
C17 W1 C11 80.4(4) . .
C16 W1 C11 144.9(4) . .
C14 W1 C11 113.4(3) . .
C12 W1 C13 75.2(3) . .
C17 W1 C13 113.8(4) . .
C16 W1 C13 71.7(4) . .
C14 W1 C13 78.0(3) . .
C11 W1 C13 141.8(4) . .
C12 W1 C15 140.3(3) . .
C17 W1 C15 77.9(4) . .
C16 W1 C15 78.4(3) . .
C14 W1 C15 73.0(3) . .
C11 W1 C15 73.8(4) . .
C13 W1 C15 141.9(3) . .
C12 W1 C18 77.5(3) . .
C17 W1 C18 143.6(4) . .
C16 W1 C18 139.0(3) . .
C14 W1 C18 73.4(3) . .
C11 W1 C18 74.6(4) . .
C13 W1 C18 74.4(4) . .
C15 W1 C18 118.6(4) . .
C26 W2 C25 76.9(4) . .
C26 W2 C28 139.6(4) . .
C25 W2 C28 118.5(4) . .
C26 W2 C24 78.3(4) . .
C25 W2 C24 75.1(4) . .
C28 W2 C24 71.4(4) . .
C26 W2 C27 142.8(3) . .
C25 W2 C27 71.7(4) . .
C28 W2 C27 74.9(3) . .
C24 W2 C27 111.4(3) . .
C26 W2 C21 74.6(4) . .
C25 W2 C21 78.6(4) . .
C28 W2 C21 142.0(3) . .
C24 W2 C21 145.6(4) . .
C27 W2 C21 80.0(3) . .
C26 W2 C23 71.6(4) . .
C25 W2 C23 143.0(3) . .
C28 W2 C23 77.3(4) . .
C24 W2 C23 80.0(4) . .
C27 W2 C23 144.1(3) . .
C21 W2 C23 110.2(4) . .
C26 W2 C22 117.7(4) . .
C25 W2 C22 142.4(3) . .
C28 W2 C22 74.3(4) . .
C24 W2 C22 139.4(4) . .
C27 W2 C22 79.2(3) . .
C21 W2 C22 73.3(4) . .
C23 W2 C22 71.8(3) . .
O31 Cu3 N12 90.4(4) . 2_756
O31 Cu3 N23 164.1(4) . .
N12 Cu3 N23 88.8(3) 2_756 .
O31 Cu3 N21 91.2(4) . 2_766
N12 Cu3 N21 173.7(4) 2_756 2_766
N23 Cu3 N21 88.0(3) . 2_766
O31 Cu3 N13 96.0(4) . .
N12 Cu3 N13 92.4(3) 2_756 .
N23 Cu3 N13 99.8(4) . .
N21 Cu3 N13 93.5(4) 2_766 .
O41 Cu4 N14 167.8(4) . .
O41 Cu4 N11 89.0(3) . 2_656
N14 Cu4 N11 85.8(3) . 2_656
O41 Cu4 N27 92.4(3) . 2_766
N14 Cu4 N27 89.1(3) . 2_766
N11 Cu4 N27 161.2(4) 2_656 2_766
O41 Cu4 N28 92.6(3) . 1_455
N14 Cu4 N28 99.0(4) . 1_455
N11 Cu4 N28 98.3(4) 2_656 1_455
N27 Cu4 N28 100.4(3) 2_766 1_455
O58 Cu5 N24 89.4(3) . 1_455
O58 Cu5 N18 176.4(4) . 2_656
N24 Cu5 N18 91.6(3) 1_455 2_656
O58 Cu5 N51 82.7(4) . .
N24 Cu5 N51 159.0(4) 1_455 .
N18 Cu5 N51 95.2(4) 2_656 .
O58 Cu5 N15 98.1(4) . .
N24 Cu5 N15 99.5(3) 1_455 .
N18 Cu5 N15 85.1(3) 2_656 .
N51 Cu5 N15 100.9(3) . .
O68 Cu6 N16 170.1(4) . .
O68 Cu6 N61 82.0(3) . .
N16 Cu6 N61 92.5(4) . .
O68 Cu6 N22 94.4(3) . 2_766
N16 Cu6 N22 90.4(3) . 2_766
N61 Cu6 N22 174.4(4) . 2_766
O68 Cu6 N26 90.2(3) . .
N16 Cu6 N26 98.3(4) . .
N61 Cu6 N26 92.6(4) . .
N22 Cu6 N26 91.7(4) 2_766 .
N11 C11 W1 178.1(9) . .
C11 N11 Cu4 165.8(9) . 2_656
N12 C12 W1 176.6(9) . .
C12 N12 Cu3 172.0(8) . 2_756
N13 C13 W1 178.7(8) . .
C13 N13 Cu3 179.0(9) . .
N14 C14 W1 178.5(8) . .
C14 N14 Cu4 171.1(8) . .
C15 N15 Cu5 155.5(9) . .
N15 C15 W1 177.7(8) . .
N16 C16 W1 176.0(9) . .
C16 N16 Cu6 178.2(9) . .
N17 C17 W1 177.8(10) . .
N18 C18 W1 176.6(8) . .
C18 N18 Cu5 176.5(8) . 2_656
N21 C21 W2 177.9(9) . .
C21 N21 Cu3 165.4(9) . 2_766
N22 C22 W2 173.9(8) . .
C22 N22 Cu6 178.9(8) . 2_766
N23 C23 W2 176.6(8) . .
C23 N23 Cu3 174.6(8) . .
N24 C24 W2 175.8(9) . .
C24 N24 Cu5 173.6(8) . 1_655
N25 C25 W2 178.7(10) . .
N26 C26 W2 175.5(10) . .
C26 N26 Cu6 150.1(9) . .
N27 C27 W2 178.5(8) . .
C27 N27 Cu4 171.2(8) . 2_766
N28 C28 W2 179.4(9) . .
C28 N28 Cu4 167.2(8) . 1_655
Cu3 O31 H31A 117.8 . .
Cu3 O31 H31B 121.1 . .
H31A O31 H31B 120.5 . .
Cu4 O41 H41A 125.8 . .
Cu4 O41 H41B 117.2 . .
H41A O41 H41B 112.8 . .
C56 N51 C52 117.5(10) . .
C56 N51 Cu5 131.0(8) . .
C52 N51 Cu5 111.5(7) . .
N51 C52 C53 120.7(11) . .
N51 C52 C57 114.4(10) . .
C53 C52 C57 124.9(11) . .
C54 C53 C52 120.6(13) . .
C54 C53 H53 119.7 . .
C52 C53 H53 119.7 . .
C55 C54 C53 118.8(12) . .
C55 C54 H54 120.6 . .
C53 C54 H54 120.6 . .
C54 C55 C56 117.8(13) . .
C54 C55 H55 121.1 . .
C56 C55 H55 121.1 . .
N51 C56 C55 124.6(13) . .
N51 C56 H56 117.7 . .
C55 C56 H56 117.7 . .
O59 C57 O58 126.3(12) . .
O59 C57 C52 118.9(11) . .
O58 C57 C52 114.9(10) . .
C57 O58 Cu5 116.3(7) . .
C62 N61 C66 119.4(10) . .
C62 N61 Cu6 112.2(7) . .
C66 N61 Cu6 128.3(7) . .
N61 C62 C63 121.6(12) . .
N61 C62 C67 114.7(10) . .
C63 C62 C67 123.7(11) . .
C62 C63 C64 119.0(13) . .
C62 C63 H63 120.5 . .
C64 C63 H63 120.5 . .
C65 C64 C63 119.0(12) . .
C65 C64 H64 120.5 . .
C63 C64 H64 120.5 . .
C64 C65 C66 119.6(13) . .
C64 C65 H65 120.2 . .
C66 C65 H65 120.2 . .
N61 C66 C65 121.3(12) . .
N61 C66 H66 119.4 . .
C65 C66 H66 119.4 . .
O69 C67 O68 123.9(13) . .
O69 C67 C62 120.3(13) . .
O68 C67 C62 115.8(10) . .
C67 O68 Cu6 115.1(7) . .
C71 O70 H70 107.1 . .
O70 C71 H71A 109.5 . .
O70 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
O70 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C1 O1 H1 111.2 . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
H2A O2 H2B 107.7 . .
H3A O3 H3B 113.9 . .
H4A O4 H4B 126.8 . .
H5A O5 H5B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C12 2.145(9) .
W1 C17 2.147(11) .
W1 C16 2.152(9) .
W1 C14 2.156(9) .
W1 C11 2.160(9) .
W1 C13 2.160(9) .
W1 C15 2.173(9) .
W1 C18 2.195(9) .
W2 C26 2.147(9) .
W2 C25 2.149(11) .
W2 C28 2.152(9) .
W2 C24 2.156(9) .
W2 C27 2.167(9) .
W2 C21 2.169(8) .
W2 C23 2.171(9) .
W2 C22 2.180(9) .
Cu3 O31 1.933(9) .
Cu3 N12 1.970(8) 2_756
Cu3 N23 1.985(8) .
Cu3 N21 1.996(8) 2_766
Cu3 N13 2.200(9) .
Cu4 O41 1.952(7) .
Cu4 N14 1.961(8) .
Cu4 N11 1.989(8) 2_656
Cu4 N27 1.994(8) 2_766
Cu4 N28 2.139(9) 1_455
Cu5 O58 1.923(8) .
Cu5 N24 1.987(8) 1_455
Cu5 N18 1.988(9) 2_656
Cu5 N51 2.003(8) .
Cu5 N15 2.368(9) .
Cu6 O68 1.960(7) .
Cu6 N16 1.964(8) .
Cu6 N61 1.991(8) .
Cu6 N22 2.002(9) 2_766
Cu6 N26 2.361(10) .
C11 N11 1.150(12) .
N11 Cu4 1.989(8) 2_656
C12 N12 1.147(12) .
N12 Cu3 1.970(8) 2_756
C13 N13 1.129(13) .
C14 N14 1.150(12) .
N15 C15 1.133(13) .
C16 N16 1.142(12) .
C17 N17 1.160(14) .
C18 N18 1.122(12) .
N18 Cu5 1.988(9) 2_656
C21 N21 1.129(12) .
N21 Cu3 1.996(8) 2_766
C22 N22 1.137(12) .
N22 Cu6 2.002(9) 2_766
C23 N23 1.139(12) .
C24 N24 1.149(12) .
N24 Cu5 1.987(8) 1_655
C25 N25 1.155(15) .
C26 N26 1.145(13) .
C27 N27 1.145(12) .
N27 Cu4 1.994(8) 2_766
C28 N28 1.148(12) .
N28 Cu4 2.139(9) 1_655
O31 H31A 0.85 .
O31 H31B 0.85 .
O41 H41A 0.8721 .
O41 H41B 0.9548 .
N51 C56 1.316(15) .
N51 C52 1.346(14) .
C52 C53 1.378(16) .
C52 C57 1.498(16) .
C53 C54 1.361(19) .
C53 H53 0.93 .
C54 C55 1.36(2) .
C54 H54 0.93 .
C55 C56 1.376(16) .
C55 H55 0.93 .
C56 H56 0.93 .
C57 O59 1.234(14) .
C57 O58 1.285(14) .
N61 C62 1.327(13) .
N61 C66 1.335(14) .
C62 C63 1.378(17) .
C62 C67 1.486(18) .
C63 C64 1.38(2) .
C63 H63 0.93 .
C64 C65 1.35(2) .
C64 H64 0.93 .
C65 C66 1.388(17) .
C65 H65 0.93 .
C66 H66 0.93 .
C67 O69 1.229(14) .
C67 O68 1.263(16) .
O70 C71 1.399(17) .
O70 H70 0.85 .
C71 H71A 0.96 .
C71 H71B 0.96 .
C71 H71C 0.96 .
O1 C1 1.387(18) .
O1 H1 0.7986 .
C1 H1A 0.96 .
C1 H1B 0.96 .
C1 H1C 0.96 .
O2 H2A 0.8509 .
O2 H2B 0.8494 .
O3 H3A 0.8573 .
O3 H3B 0.8565 .
O4 H4A 0.95 .
O4 H4B 0.85 .
O5 H5A 0.8499 .
O5 H5B 0.85 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C56 N51 C52 C53 2.5(17)
Cu5 N51 C52 C53 -174.4(10)
C56 N51 C52 C57 -178.8(11)
Cu5 N51 C52 C57 4.3(12)
N51 C52 C53 C54 -2(2)
C57 C52 C53 C54 179.2(13)
C52 C53 C54 C55 0(2)
C53 C54 C55 C56 1(2)
C52 N51 C56 C55 -0.9(19)
Cu5 N51 C56 C55 175.3(10)
C54 C55 C56 N51 -1(2)
N51 C52 C57 O59 177.7(12)
C53 C52 C57 O59 -4(2)
N51 C52 C57 O58 -1.1(16)
C53 C52 C57 O58 177.6(12)
O59 C57 O58 Cu5 178.4(12)
C52 C57 O58 Cu5 -3.0(14)
C66 N61 C62 C63 0.0(17)
Cu6 N61 C62 C63 -179.7(10)
C66 N61 C62 C67 -178.1(10)
Cu6 N61 C62 C67 2.1(12)
N61 C62 C63 C64 1(2)
C67 C62 C63 C64 179.3(13)
C62 C63 C64 C65 -3(2)
C63 C64 C65 C66 3(2)
C62 N61 C66 C65 0.3(17)
Cu6 N61 C66 C65 180.0(9)
C64 C65 C66 N61 -2(2)
N61 C62 C67 O69 176.2(13)
C63 C62 C67 O69 -2(2)
N61 C62 C67 O68 -4.1(16)
C63 C62 C67 O68 177.8(12)
O69 C67 O68 Cu6 -176.3(13)
C62 C67 O68 Cu6 3.9(15)
