#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:28:00 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179632 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/96/4509659.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4509659
loop_
_publ_author_name
'Yang, Hongxun'
'Guo, Shengping'
'Tao, Jun'
'Lin, Jingxiang'
'Cao, Rong'
_publ_section_title
;
 Hydrothermal Syntheses, Crystal Structures, And Magnetic Properties of a
 Series of Complexes Constructed from Multinuclear Copper Clusters and
 Polyoxometalates
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4735
_journal_paper_doi               10.1021/cg9005983
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C40 H42 Cu4 N8 O52 P3 V W11'
_chemical_formula_weight         3887.18
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.265(5)
_cell_angle_beta                 108.906(6)
_cell_angle_gamma                90.863(4)
_cell_formula_units_Z            1
_cell_length_a                   12.0086(17)
_cell_length_b                   12.1777(13)
_cell_length_c                   13.547(2)
_cell_measurement_reflns_used    4553
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4708
_cell_measurement_theta_min      2.0657
_cell_volume                     1815.6(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13687
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    18.60
_exptl_absorpt_correction_T_max  0.060
_exptl_absorpt_correction_T_min  0.010
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    3.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.134
_refine_diff_density_min         -2.442
_refine_diff_density_rms         0.347
_refine_ls_extinction_coef       0.00058
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     shelxl
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         7871
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0395
_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)+(0.0547P)²+17.3967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                6387
_reflns_number_total             8331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9005983sup1.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4509659
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_group
W1 W 0.19000(5) 0.06775(5) 0.27198(4) 0.03484(15) Uani 0.906(5) 1 d P 1
W2 W -0.23525(4) 0.10394(4) 0.09015(4) 0.02707(13) Uani 0.906(5) 1 d P 1
W3 W 0.26932(4) 0.17207(4) 0.07699(4) 0.02727(13) Uani 0.906(5) 1 d P 1
W4 W 0.03292(5) 0.27926(4) 0.16188(4) 0.02854(13) Uani 0.906(5) 1 d P 1
W5 W -0.16277(5) 0.21071(4) -0.10681(4) 0.03241(14) Uani 0.906(5) 1 d P 1
W6 W -0.07507(5) -0.11097(4) 0.19360(4) 0.02921(14) Uani 0.906(5) 1 d P 1
V1 V 0.19000(5) 0.06775(5) 0.27198(4) 0.03484(15) Uani 0.094(5) 1 d P 2
V2 V -0.23525(4) 0.10394(4) 0.09015(4) 0.02707(13) Uani 0.094(5) 1 d P 2
V3 V 0.26932(4) 0.17207(4) 0.07699(4) 0.02727(13) Uani 0.094(5) 1 d P 2
V4 V 0.03292(5) 0.27926(4) 0.16188(4) 0.02854(13) Uani 0.094(5) 1 d P 2
V5 V -0.16277(5) 0.21071(4) -0.10681(4) 0.03241(14) Uani 0.094(5) 1 d P 2
V6 V -0.07507(5) -0.11097(4) 0.19360(4) 0.02921(14) Uani 0.094(5) 1 d P 2
P2 P 0.4837(2) 0.3574(2) 0.4163(2) 0.0233(6) Uani 1 1 d . .
P1 P 0.0000 0.0000 0.0000 0.0145(7) Uani 1 2 d S .
Cu2 Cu 0.47748(12) 0.42533(11) 0.65474(10) 0.0263(4) Uani 1 1 d . .
Cu1 Cu 0.27949(13) 0.50759(12) 0.40259(12) 0.0323(4) Uani 1 1 d . .
C11 C 0.1139(12) 0.4145(13) 0.6493(10) 0.043(3) Uani 1 1 d D .
H11 H 0.0860 0.4002 0.7021 0.052 Uiso 1 1 calc R .
C1 C 0.4588(14) 0.0654(12) 0.7361(13) 0.053(4) Uani 1 1 d D .
H1 H 0.4562 -0.0030 0.7553 0.064 Uiso 1 1 calc R .
C2 C 0.1748(11) 0.6549(10) 0.5306(9) 0.032(3) Uani 1 1 d D .
C3 C 0.1467(13) 0.7550(11) 0.5865(11) 0.046(3) Uani 1 1 d D .
H3 H 0.1204 0.7554 0.6440 0.055 Uiso 1 1 calc R .
C4 C 0.3617(17) 0.3849(15) 0.9028(13) 0.067(5) Uani 1 1 d D .
H4 H 0.3517 0.3229 0.9295 0.080 Uiso 1 1 calc R .
C5 C 0.1196(12) 0.5252(13) 0.6335(10) 0.045(3) Uani 1 1 d D .
H5 H 0.0934 0.5846 0.6744 0.054 Uiso 1 1 calc R .
C13 C 0.1963(16) 0.8488(12) 0.4688(12) 0.057(4) Uani 1 1 d D .
H13 H 0.2047 0.9141 0.4463 0.069 Uiso 1 1 calc R .
C6 C 0.4976(11) 0.1747(10) 0.6228(10) 0.036(3) Uani 1 1 d D .
H6 H 0.5211 0.1778 0.5645 0.043 Uiso 1 1 calc R .
C7 C 0.1646(9) 0.5431(10) 0.5564(9) 0.030(2) Uani 1 1 d D .
C8 C 0.3558(14) 0.5804(13) 0.9091(12) 0.052(4) Uani 1 1 d D .
H8 H 0.3433 0.6528 0.9420 0.063 Uiso 1 1 calc R .
C15 C 0.4291(15) 0.1641(12) 0.7940(12) 0.053(4) Uani 1 1 d D .
H15 H 0.4051 0.1628 0.8524 0.063 Uiso 1 1 calc R .
C9 C 0.1502(13) 0.3293(13) 0.5854(10) 0.048(3) Uani 1 1 d D .
H9 H 0.1436 0.2552 0.5917 0.057 Uiso 1 1 calc R .
C10 C 0.3320(19) 0.4875(19) 0.9453(17) 0.082(6) Uiso 1 1 d D .
H10 H 0.2962 0.4958 0.9977 0.099 Uiso 1 1 calc R .
C12 C 0.1583(17) 0.8540(13) 0.5558(12) 0.063(5) Uani 1 1 d D .
H12 H 0.1410 0.9223 0.5925 0.075 Uiso 1 1 calc R .
C14 C 0.4359(10) 0.2636(9) 0.7632(9) 0.028(2) Uani 1 1 d D .
C16 C 0.4919(14) 0.0731(13) 0.6501(12) 0.053(4) Uani 1 1 d D .
H16 H 0.5109 0.0085 0.6093 0.063 Uiso 1 1 calc R .
C17 C 0.3979(9) 0.5647(10) 0.8246(10) 0.038(3) Uani 1 1 d D .
H17 H 0.4107 0.6262 0.7984 0.046 Uiso 1 1 calc R .
C18 C 0.1970(8) 0.3541(10) 0.5114(9) 0.031(2) Uani 1 1 d D .
H18 H 0.2267 0.2968 0.4716 0.037 Uiso 1 1 calc R .
C19 C 0.4073(11) 0.3728(11) 0.8191(9) 0.033(3) Uani 1 1 d D .
C20 C 0.2216(14) 0.7480(11) 0.4161(11) 0.046(3) Uani 1 1 d D .
H20 H 0.2445 0.7448 0.3563 0.056 Uiso 1 1 calc R .
N3 N 0.4205(7) 0.4633(7) 0.7801(6) 0.030(2) Uani 1 1 d D .
N1 N 0.2138(8) 0.6529(8) 0.4493(7) 0.0265(19) Uani 1 1 d D .
N2 N 0.2005(7) 0.4590(8) 0.4953(6) 0.033(2) Uani 1 1 d D .
N4 N 0.4694(8) 0.2698(8) 0.6799(7) 0.028(2) Uani 1 1 d D .
O1 O -0.3422(8) 0.1552(10) 0.1335(9) 0.062(3) Uani 1 1 d . .
O2 O 0.1123(9) 0.1981(10) 0.2647(8) 0.061(3) Uani 1 1 d . .
O3 O -0.0537(9) 0.2985(11) 0.0256(8) 0.076(4) Uani 1 1 d . .
O4 O 0.2895(10) 0.1232(10) 0.2040(8) 0.058(3) Uani 1 1 d . .
O5 O -0.0329(10) 0.2101(9) -0.1590(13) 0.093(5) Uani 1 1 d . .
O13 O 0.0526(9) 0.4114(7) 0.2410(8) 0.050(3) Uani 1 1 d . .
O7 O 0.2273(9) -0.0797(10) 0.2166(13) 0.089(5) Uani 1 1 d . .
O8 O 0.1911(10) 0.1885(8) -0.0643(8) 0.056(3) Uani 1 1 d . .
O9 O 0.3925(8) 0.2546(9) 0.1130(11) 0.067(3) Uani 1 1 d . .
O10 O 0.2801(8) 0.0984(8) 0.3994(6) 0.045(2) Uani 1 1 d . .
O11 O -0.3075(11) -0.0311(8) -0.0132(7) 0.058(3) Uani 1 1 d . .
O12 O -0.1108(11) -0.1612(8) 0.2845(7) 0.057(3) Uani 1 1 d . .
O6 O 0.0544(9) -0.0041(9) 0.2804(12) 0.085(5) Uani 1 1 d . .
O14 O -0.1670(10) 0.0156(8) 0.1856(7) 0.056(3) Uani 1 1 d . .
O15 O -0.2522(10) 0.1694(11) -0.0299(8) 0.073(4) Uani 1 1 d . .
O16 O -0.1097(9) 0.2209(10) 0.1705(8) 0.063(3) Uani 1 1 d . .
O17 O -0.2401(9) 0.3101(9) -0.1591(8) 0.052(3) Uani 1 1 d . .
O18 O 0.1687(10) 0.2772(11) 0.1214(9) 0.067(4) Uani 1 1 d . .
O19 O -0.0662(11) 0.1014(10) 0.0282(9) 0.014(2) Uiso 0.50 1 d P .
O20 O -0.0891(14) -0.0932(11) -0.0856(11) 0.025(3) Uani 0.50 1 d P .
O21 O -0.0988(14) -0.0309(11) 0.0315(12) 0.026(3) Uani 0.50 1 d P .
O22 O 0.0482(12) -0.0475(11) 0.1043(11) 0.021(3) Uiso 0.50 1 d P .
O23 O 0.5511(7) 0.4269(6) 0.3699(6) 0.0310(17) Uani 1 1 d . .
O24 O 0.5431(7) 0.3818(7) 0.5372(6) 0.0293(17) Uani 1 1 d . .
O25 O 0.4998(7) 0.2285(6) 0.3740(6) 0.0289(17) Uani 1 1 d D .
O26 O 0.3534(8) 0.3698(7) 0.3830(6) 0.0339(18) Uani 1 1 d . .
O2W O 0.109(6) 0.462(5) -0.009(4) 0.08(3) Uiso 1 1 d D .
O1W O 0.2972(8) 0.5148(7) 0.2541(6) 0.0327(18) Uani 1 1 d D .
H1WA H 0.295(12) 0.4432(15) 0.234(8) 0.039 Uiso 1 1 d D .
H2WB H 0.122(12) 0.393(5) -0.012(9) 0.039 Uiso 1 1 d D .
H1WB H 0.278(11) 0.543(8) 0.200(5) 0.039 Uiso 1 1 d D .
H2WA H 0.110(12) 0.494(8) 0.053(6) 0.039 Uiso 1 1 d D .
H25 H 0.435(6) 0.198(11) 0.326(8) 0.039 Uiso 1 1 d 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'
Cu Cu 0.3201 1.2651 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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'
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
O10 W1 O2 102.5(5) . .
O10 W1 O6 102.1(6) . .
O2 W1 O6 88.8(5) . .
O10 W1 O7 102.1(6) . .
O2 W1 O7 155.4(6) . .
O6 W1 O7 86.8(4) . .
O10 W1 O4 100.8(5) . .
O2 W1 O4 87.8(4) . .
O6 W1 O4 157.0(6) . .
O7 W1 O4 86.8(5) . .
O10 W1 O22 157.1(5) . .
O2 W1 O22 94.3(5) . .
O6 W1 O22 62.4(5) . .
O7 W1 O22 62.3(5) . .
O4 W1 O22 95.2(5) . .
O10 W1 O20 158.6(5) . 2
O2 W1 O20 64.3(4) . 2
O6 W1 O20 94.6(6) . 2
O7 W1 O20 91.9(6) . 2
O4 W1 O20 63.6(5) . 2
O22 W1 O20 44.2(5) . 2
O1 W2 O14 102.1(6) . .
O1 W2 O11 104.0(5) . .
O14 W2 O11 87.9(4) . .
O1 W2 O16 100.5(6) . .
O14 W2 O16 89.3(4) . .
O11 W2 O16 155.4(6) . .
O1 W2 O15 102.7(6) . .
O14 W2 O15 155.2(6) . .
O11 W2 O15 86.1(4) . .
O16 W2 O15 86.3(4) . .
O1 W2 O19 159.0(5) . .
O14 W2 O19 92.3(5) . .
O11 W2 O19 91.6(5) . .
O16 W2 O19 64.1(5) . .
O15 W2 O19 63.8(5) . .
O1 W2 O21 161.6(6) . .
O14 W2 O21 65.5(5) . .
O11 W2 O21 63.7(5) . .
O16 W2 O21 93.0(5) . .
O15 W2 O21 90.4(6) . .
O19 W2 O21 39.3(4) . .
O9 W3 O11 103.2(6) . 2
O9 W3 O4 100.8(6) . .
O11 W3 O4 89.4(4) 2 .
O9 W3 O8 101.7(6) . .
O11 W3 O8 87.5(4) 2 .
O4 W3 O8 157.4(5) . .
O9 W3 O18 101.1(6) . .
O11 W3 O18 155.7(6) 2 .
O4 W3 O18 87.4(4) . .
O8 W3 O18 86.3(4) . .
O9 W3 O20 159.2(6) . 2
O11 W3 O20 93.3(5) 2 2
O4 W3 O20 66.4(5) . 2
O8 W3 O20 91.5(5) . 2
O18 W3 O20 63.4(5) . 2
O9 W3 O21 161.4(6) . 2
O11 W3 O21 64.8(5) 2 2
O4 W3 O21 93.5(5) . 2
O8 W3 O21 65.1(5) . 2
O18 W3 O21 91.4(5) . 2
O20 W3 O21 39.3(5) 2 2
O13 W4 O3 102.8(6) . .
O13 W4 O18 101.0(5) . .
O3 W4 O18 88.2(5) . .
O13 W4 O16 101.9(5) . .
O3 W4 O16 88.4(4) . .
O18 W4 O16 157.1(6) . .
O13 W4 O2 100.7(5) . .
O3 W4 O2 156.5(6) . .
O18 W4 O2 87.5(4) . .
O16 W4 O2 86.6(4) . .
O13 W4 O20 157.2(5) . 2
O3 W4 O20 92.7(6) . 2
O18 W4 O20 62.4(5) . 2
O16 W4 O20 95.1(6) . 2
O2 W4 O20 65.0(5) . 2
O13 W4 O19 160.5(5) . .
O3 W4 O19 65.7(5) . .
O18 W4 O19 94.6(5) . .
O16 W4 O19 63.4(5) . .
O2 W4 O19 91.6(5) . .
O20 W4 O19 42.3(5) 2 .
O17 W5 O15 101.8(5) . .
O17 W5 O7 101.6(6) . 2
O15 W5 O7 89.9(6) . 2
O17 W5 O3 102.4(6) . .
O15 W5 O3 88.6(5) . .
O7 W5 O3 155.7(6) 2 .
O17 W5 O5 101.8(6) . .
O15 W5 O5 156.4(6) . .
O7 W5 O5 86.7(5) 2 .
O3 W5 O5 85.1(5) . .
O17 W5 O22 156.9(5) . 2
O15 W5 O22 95.6(5) . 2
O7 W5 O22 62.9(5) 2 2
O3 W5 O22 93.1(5) . 2
O5 W5 O22 62.2(5) . 2
O17 W5 O19 159.2(4) . .
O15 W5 O19 63.2(5) . .
O7 W5 O19 93.1(6) 2 .
O3 W5 O19 64.8(4) . .
O5 W5 O19 93.6(6) . .
O22 W5 O19 43.9(4) 2 .
O12 W6 O8 102.5(5) . 2
O12 W6 O5 103.0(7) . 2
O8 W6 O5 88.5(5) 2 2
O12 W6 O6 102.0(6) . .
O8 W6 O6 155.3(6) 2 .
O5 W6 O6 88.4(4) 2 .
O12 W6 O14 101.4(5) . .
O8 W6 O14 86.7(4) 2 .
O5 W6 O14 155.5(6) 2 .
O6 W6 O14 86.1(5) . .
O12 W6 O22 158.6(5) . .
O8 W6 O22 93.6(5) 2 .
O5 W6 O22 63.0(6) 2 .
O6 W6 O22 63.3(6) . .
O14 W6 O22 93.3(5) . .
O26 P2 O24 113.1(5) . .
O26 P2 O23 114.0(4) . .
O24 P2 O23 109.6(5) . .
O26 P2 O25 107.8(4) . .
O24 P2 O25 104.2(4) . .
O23 P2 O25 107.5(4) . .
O21 P1 O21 180.0(13) 2 .
O21 P1 O19 111.9(7) 2 .
O21 P1 O19 68.1(7) . .
O21 P1 O19 68.1(7) 2 2
O21 P1 O19 111.9(7) . 2
O19 P1 O19 180.0(9) . 2
O21 P1 O20 66.7(8) 2 2
O21 P1 O20 113.3(8) . 2
O19 P1 O20 71.7(7) . 2
O19 P1 O20 108.3(7) 2 2
O21 P1 O20 113.3(8) 2 .
O21 P1 O20 66.7(8) . .
O19 P1 O20 108.3(7) . .
O19 P1 O20 71.7(7) 2 .
O20 P1 O20 180(2) 2 .
O21 P1 O22 70.4(7) 2 2
O21 P1 O22 109.6(7) . 2
O19 P1 O22 72.9(7) . 2
O19 P1 O22 107.1(7) 2 2
O20 P1 O22 106.3(7) 2 2
O20 P1 O22 73.7(7) . 2
O21 P1 O22 109.6(7) 2 .
O21 P1 O22 70.4(7) . .
O19 P1 O22 107.1(7) . .
O19 P1 O22 72.9(7) 2 .
O20 P1 O22 73.7(7) 2 .
O20 P1 O22 106.3(7) . .
O22 P1 O22 180.0(9) 2 .
O23 Cu2 O24 93.0(3) 2_666 .
O23 Cu2 N3 90.5(3) 2_666 .
O24 Cu2 N3 175.7(3) . .
O23 Cu2 N4 167.0(4) 2_666 .
O24 Cu2 N4 95.5(4) . .
N3 Cu2 N4 81.6(4) . .
O26 Cu1 N2 92.8(4) . .
O26 Cu1 N1 170.4(4) . .
N2 Cu1 N1 81.3(4) . .
O26 Cu1 O1W 84.3(3) . .
N2 Cu1 O1W 154.8(3) . .
N1 Cu1 O1W 104.2(3) . .
O26 Cu1 O24 92.7(3) . 2_666
N2 Cu1 O24 125.5(3) . 2_666
N1 Cu1 O24 84.6(3) . 2_666
O1W Cu1 O24 79.7(3) . 2_666
C9 C11 C5 118.6(11) . .
C9 C11 H11 120.7 . .
C5 C11 H11 120.7 . .
C16 C1 C15 117.4(13) . .
C16 C1 H1 121.3 . .
C15 C1 H1 121.3 . .
N1 C2 C3 121.1(11) . .
N1 C2 C7 115.0(10) . .
C3 C2 C7 123.8(11) . .
C12 C3 C2 119.5(13) . .
C12 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C10 C4 C19 119.3(16) . .
C10 C4 H4 120.4 . .
C19 C4 H4 120.4 . .
C7 C5 C11 118.9(13) . .
C7 C5 H5 120.5 . .
C11 C5 H5 120.5 . .
C20 C13 C12 120.1(14) . .
C20 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
N4 C6 C16 120.7(13) . .
N4 C6 H6 119.6 . .
C16 C6 H6 119.6 . .
N2 C7 C5 121.7(12) . .
N2 C7 C2 113.8(10) . .
C5 C7 C2 124.5(11) . .
C17 C8 C10 119.5(15) . .
C17 C8 H8 120.2 . .
C10 C8 H8 120.2 . .
C14 C15 C1 119.0(13) . .
C14 C15 H15 120.5 . .
C1 C15 H15 120.5 . .
C11 C9 C18 119.5(13) . .
C11 C9 H9 120.2 . .
C18 C9 H9 120.2 . .
C4 C10 C8 118.9(18) . .
C4 C10 H10 120.6 . .
C8 C10 H10 120.6 . .
C3 C12 C13 118.3(13) . .
C3 C12 H12 120.9 . .
C13 C12 H12 120.9 . .
N4 C14 C15 122.7(11) . .
N4 C14 C19 113.8(9) . .
C15 C14 C19 123.5(11) . .
C1 C16 C6 121.4(14) . .
C1 C16 H16 119.3 . .
C6 C16 H16 119.3 . .
N3 C17 C8 120.8(12) . .
N3 C17 H17 119.6 . .
C8 C17 H17 119.6 . .
N2 C18 C9 121.5(12) . .
N2 C18 H18 119.3 . .
C9 C18 H18 119.3 . .
N3 C19 C4 120.0(12) . .
N3 C19 C14 116.3(10) . .
C4 C19 C14 123.6(12) . .
N1 C20 C13 120.9(12) . .
N1 C20 H20 119.6 . .
C13 C20 H20 119.6 . .
C17 N3 C19 121.0(10) . .
C17 N3 Cu2 125.7(8) . .
C19 N3 Cu2 113.3(7) . .
C2 N1 C20 120.1(10) . .
C2 N1 Cu1 113.3(7) . .
C20 N1 Cu1 125.9(8) . .
C7 N2 C18 119.6(10) . .
C7 N2 Cu1 114.5(8) . .
C18 N2 Cu1 125.1(8) . .
C14 N4 C6 118.8(10) . .
C14 N4 Cu2 115.0(8) . .
C6 N4 Cu2 126.2(8) . .
W1 O2 W4 139.9(6) . .
W4 O3 W5 138.3(6) . .
W3 O4 W1 137.2(6) . .
V6 O5 W6 0.00(3) 2 2
V6 O5 W5 139.6(8) 2 .
W6 O5 W5 139.6(8) 2 .
V5 O7 W5 0.00(4) 2 2
V5 O7 W1 141.1(8) 2 .
W5 O7 W1 141.1(8) 2 .
V6 O8 W6 0.00(5) 2 2
V6 O8 W3 140.1(6) 2 .
W6 O8 W3 140.1(6) 2 .
V3 O11 W3 0.00(4) 2 2
V3 O11 W2 140.3(7) 2 .
W3 O11 W2 140.3(7) 2 .
W1 O6 W6 140.0(8) . .
W2 O14 W6 140.0(6) . .
W5 O15 W2 140.2(7) . .
W4 O16 W2 138.9(7) . .
W4 O18 W3 139.8(7) . .
P1 O19 O21 54.2(6) . .
P1 O19 O20 54.2(6) . 2
O21 O19 O20 92.4(9) . 2
P1 O19 W2 127.1(7) . .
O21 O19 W2 72.9(7) . .
O20 O19 W2 135.7(7) 2 .
P1 O19 W4 122.9(7) . .
O21 O19 W4 136.0(8) . .
O20 O19 W4 68.7(6) 2 .
W2 O19 W4 93.1(4) . .
P1 O19 W5 121.5(6) . .
O21 O19 W5 130.4(8) . .
O20 O19 W5 126.4(7) 2 .
W2 O19 W5 92.1(4) . .
W4 O19 W5 90.5(4) . .
P1 O20 O21 54.8(7) . .
P1 O20 O19 54.0(6) . 2
O21 O20 O19 92.2(9) . 2
P1 O20 V3 127.1(7) . 2
O21 O20 V3 72.4(8) . 2
O19 O20 V3 137.6(8) 2 2
P1 O20 W3 127.1(7) . 2
O21 O20 W3 72.4(8) . 2
O19 O20 W3 137.6(8) 2 2
V3 O20 W3 0.00(3) 2 2
P1 O20 V4 123.1(8) . 2
O21 O20 V4 134.4(8) . 2
O19 O20 V4 69.0(6) 2 2
V3 O20 V4 93.6(5) 2 2
W3 O20 V4 93.6(5) 2 2
P1 O20 W4 123.1(8) . 2
O21 O20 W4 134.4(8) . 2
O19 O20 W4 69.0(6) 2 2
V3 O20 W4 93.6(5) 2 2
W3 O20 W4 93.6(5) 2 2
V4 O20 W4 0.00(3) 2 2
P1 O20 W1 120.7(7) . 2
O21 O20 W1 132.1(8) . 2
O19 O20 W1 124.7(8) 2 2
V3 O20 W1 92.4(5) 2 2
W3 O20 W1 92.4(5) 2 2
V4 O20 W1 90.4(4) 2 2
W4 O20 W1 90.4(4) 2 2
P1 O21 O20 58.6(8) . .
P1 O21 O19 57.7(7) . .
O20 O21 O19 96.4(10) . .
P1 O21 O22 58.2(7) . .
O20 O21 O22 94.1(10) . .
O19 O21 O22 93.7(10) . .
P1 O21 V3 126.9(8) . 2
O20 O21 V3 68.4(8) . 2
O19 O21 V3 132.1(9) . 2
O22 O21 V3 131.1(8) . 2
P1 O21 W3 126.9(8) . 2
O20 O21 W3 68.4(8) . 2
O19 O21 W3 132.1(9) . 2
O22 O21 W3 131.1(8) . 2
V3 O21 W3 0.00(4) 2 2
P1 O21 W2 125.4(7) . .
O20 O21 W2 133.9(9) . .
O19 O21 W2 67.7(6) . .
O22 O21 W2 128.5(8) . .
V3 O21 W2 90.2(5) 2 .
W3 O21 W2 90.2(5) 2 .
P1 O22 O21 51.3(6) . .
P1 O22 W6 124.4(7) . .
O21 O22 W6 73.1(7) . .
P1 O22 V5 121.7(7) . 2
O21 O22 V5 132.9(8) . 2
W6 O22 V5 94.5(5) . 2
P1 O22 W5 121.7(7) . 2
O21 O22 W5 132.9(8) . 2
W6 O22 W5 94.5(5) . 2
V5 O22 W5 0.00(2) 2 2
P1 O22 W1 121.3(7) . .
O21 O22 W1 131.8(8) . .
W6 O22 W1 93.6(5) . .
V5 O22 W1 93.4(5) 2 .
W5 O22 W1 93.4(5) 2 .
P2 O23 Cu2 127.5(5) . 2_666
P2 O24 Cu2 130.8(5) . .
P2 O24 Cu1 112.7(4) . 2_666
Cu2 O24 Cu1 104.7(3) . 2_666
P2 O25 H25 107(9) . .
P2 O26 Cu1 127.0(5) . .
H2WB O2W H2WA 109.8(19) . .
Cu1 O1W H1WA 93(7) . .
Cu1 O1W H1WB 148(8) . .
H1WA O1W H1WB 109.9(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O10 1.665(8) .
W1 O2 1.859(10) .
W1 O6 1.883(11) .
W1 O7 1.898(11) .
W1 O4 1.925(10) .
W1 O22 2.448(14) .
W1 O20 2.516(13) 2
W2 O1 1.652(9) .
W2 O14 1.866(9) .
W2 O11 1.879(9) .
W2 O16 1.910(10) .
W2 O15 1.927(9) .
W2 O19 2.435(12) .
W2 O21 2.515(14) .
W3 O9 1.643(8) .
W3 O11 1.873(9) 2
W3 O4 1.892(8) .
W3 O8 1.898(9) .
W3 O18 1.906(9) .
W3 O20 2.408(16) 2
W3 O21 2.469(15) 2
W4 O13 1.681(8) .
W4 O3 1.874(9) .
W4 O18 1.878(10) .
W4 O16 1.894(10) .
W4 O2 1.905(9) .
W4 O20 2.466(12) 2
W4 O19 2.473(12) .
W5 O17 1.683(8) .
W5 O15 1.853(11) .
W5 O7 1.869(11) 2
W5 O3 1.904(10) .
W5 O5 1.907(13) .
W5 O22 2.435(13) 2
W5 O19 2.499(12) .
W6 O12 1.661(8) .
W6 O8 1.876(10) 2
W6 O5 1.881(11) 2
W6 O6 1.884(10) .
W6 O14 1.912(9) .
W6 O22 2.407(13) .
P2 O26 1.503(9) .
P2 O24 1.515(7) .
P2 O23 1.524(8) .
P2 O25 1.581(8) .
P1 O21 1.459(15) 2
P1 O21 1.459(15) .
P1 O19 1.520(12) .
P1 O19 1.520(12) 2
P1 O20 1.524(16) 2
P1 O20 1.524(16) .
P1 O22 1.589(13) 2
P1 O22 1.589(13) .
Cu2 O23 1.919(8) 2_666
Cu2 O24 1.968(7) .
Cu2 N3 1.991(9) .
Cu2 N4 2.006(9) .
Cu1 O26 1.915(8) .
Cu1 N2 1.982(9) .
Cu1 N1 2.001(9) .
Cu1 O1W 2.113(8) .
Cu1 O24 2.305(8) 2_666
C11 C9 1.36(2) .
C11 C5 1.41(2) .
C11 H11 0.9300 .
C1 C16 1.37(2) .
C1 C15 1.39(2) .
C1 H1 0.9300 .
C2 N1 1.327(14) .
C2 C3 1.386(16) .
C2 C7 1.496(17) .
C3 C12 1.38(2) .
C3 H3 0.9300 .
C4 C10 1.36(3) .
C4 C19 1.393(18) .
C4 H4 0.9300 .
C5 C7 1.375(16) .
C5 H5 0.9300 .
C13 C20 1.366(19) .
C13 C12 1.38(2) .
C13 H13 0.9300 .
C6 N4 1.349(15) .
C6 C16 1.373(18) .
C6 H6 0.9300 .
C7 N2 1.334(15) .
C8 C17 1.373(18) .
C8 C10 1.39(3) .
C8 H8 0.9300 .
C15 C14 1.380(16) .
C15 H15 0.9300 .
C9 C18 1.383(16) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C12 H12 0.9300 .
C14 N4 1.333(14) .
C14 C19 1.476(17) .
C16 H16 0.9300 .
C17 N3 1.316(14) .
C17 H17 0.9300 .
C18 N2 1.346(14) .
C18 H18 0.9300 .
C19 N3 1.354(14) .
C20 N1 1.347(14) .
C20 H20 0.9300 .
O5 V6 1.881(11) 2
O5 W6 1.881(11) 2
O7 V5 1.869(11) 2
O7 W5 1.869(11) 2
O8 V6 1.876(10) 2
O8 W6 1.876(10) 2
O11 V3 1.873(9) 2
O11 W3 1.873(9) 2
O19 O21 1.668(18) .
O19 O20 1.78(2) 2
O20 O21 1.640(19) .
O20 O19 1.78(2) 2
O20 V3 2.408(16) 2
O20 W3 2.408(16) 2
O20 V4 2.466(12) 2
O20 W4 2.466(12) 2
O20 W1 2.516(13) 2
O21 O22 1.76(2) .
O21 V3 2.469(15) 2
O21 W3 2.469(15) 2
O22 V5 2.435(13) 2
O22 W5 2.435(13) 2
O23 Cu2 1.919(8) 2_666
O24 Cu1 2.305(8) 2_666
O25 H25 0.85(9) .
O2W H2WB 1.11(5) .
O2W H2WA 1.11(5) .
O1W H1WA 0.849(10) .
O1W H1WB 0.849(10) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WB O17 0.849(10) 1.99(6) 2.718(12) 143(9) 2_565
O2W H2WA O2W 1.11(5) 2.5(3) 2.82(8) 101(22) 2_565
O2W H2WA O17 1.11(5) 2.4(2) 3.12(4) 139(26) 2_565
O2W H2WA O3 1.11(5) 2.97(10) 3.09(3) 87(8) 2_565
