#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/30/4503076.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_4503076
loop_
_publ_author_name
'Wang, Jingping'
'Li, Suzhi'
'Shen, Yue'
'Niu, Jingyang'
_publ_section_title
;
 Novel Tungstovanadate Wells−Dawson Organic--Inorganic
 Heteropolyoxometalate Compound: Synthesis and Crystal Structure of
 [Cu2(2,2′-bipy)2(Inic)2(H2O)2][Y(Inic)2(H2O)5]H3[V2W18O62]·5.5H2O
 (Where 2,2′-bipy = 2,2′-Bipyridine, Inic = γ-Picolinic
 Acid)
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              372
_journal_paper_doi               10.1021/cg070234v
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C44 H60 Cu2 N8 O82.5 V2 W18 Y'
_chemical_formula_weight         5647.95
_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                 106.909(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.061(4)
_cell_length_b                   19.050(5)
_cell_length_c                   18.765(5)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     5151(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  R-axis-IV
_diffrn_measurement_method       ω
_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  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0847
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25342
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    21.247
_exptl_absorpt_correction_T_max  0.2034
_exptl_absorpt_correction_T_min  0.1428
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5030
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.483
_refine_diff_density_min         -3.166
_refine_diff_density_rms         0.356
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         9318
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0465
_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)+(0.0612P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                6631
_reflns_number_total             9318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070234v-file001.cif
_cod_data_source_block           njy1
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_original_formula_sum        'C44 H60 Cu2 N8 O82.50 V2 W18 Y'
_cod_database_code               4503076
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 1.83510(18) 0.7500 0.84988(12) 0.0287(6) Uani 1 2 d S
Cu2 Cu 1.61381(18) 0.7500 0.77699(13) 0.0306(6) Uani 1 2 d S
Y1 Y 1.06209(19) 0.7500 0.63812(14) 0.0537(6) Uani 1 2 d SU
V1 V 0.7225(2) 0.2500 0.79564(14) 0.0131(6) Uani 1 2 d S
V2 V 0.4724(2) 0.2500 0.67573(15) 0.0159(7) Uani 1 2 d S
W1 W 0.96278(6) 0.2500 0.80575(5) 0.0320(2) Uani 1 2 d S
W2 W 0.89821(4) 0.33829(3) 0.93753(3) 0.03154(17) Uani 1 1 d .
W3 W 0.78827(4) 0.34748(3) 0.65729(3) 0.02402(15) Uani 1 1 d .
W4 W 0.72436(4) 0.43544(3) 0.78891(3) 0.02735(16) Uani 1 1 d .
W5 W 0.65290(4) 0.33928(3) 0.93605(3) 0.02760(16) Uani 1 1 d .
W6 W 0.53982(4) 0.34789(3) 0.53947(3) 0.02514(15) Uani 1 1 d .
W7 W 0.47605(4) 0.43638(3) 0.67207(3) 0.02715(16) Uani 1 1 d .
W8 W 0.40495(4) 0.33858(3) 0.81787(3) 0.02901(16) Uani 1 1 d .
W9 W 0.31733(6) 0.2500 0.49243(4) 0.0275(2) Uani 1 2 d S
W10 W 0.25309(4) 0.33837(3) 0.62317(3) 0.03424(17) Uani 1 1 d .
O1 O 1.0644(9) 0.2500 0.7867(7) 0.029(3) Uani 1 2 d S
O2 O 0.9594(7) 0.3964(4) 1.0022(5) 0.035(2) Uani 1 1 d .
O3 O 0.8483(6) 0.3759(4) 0.5995(5) 0.028(2) Uani 1 1 d .
O4 O 0.7408(7) 0.5218(4) 0.8121(5) 0.034(3) Uani 1 1 d .
O5 O 0.6530(7) 0.3961(5) 1.0064(5) 0.037(3) Uani 1 1 d .
O6 O 0.5478(7) 0.3760(5) 0.4544(5) 0.036(2) Uani 1 1 d .
O7 O 0.4455(7) 0.5215(4) 0.6746(5) 0.037(3) Uani 1 1 d .
O8 O 0.3533(7) 0.3958(5) 0.8632(5) 0.040(3) Uani 1 1 d .
O9 O 0.2651(9) 0.2500 0.3989(7) 0.032(3) Uani 1 2 d S
O10 O 0.1644(7) 0.3946(5) 0.6148(5) 0.043(3) Uani 1 1 d .
O11 O 0.9862(6) 0.3210(4) 0.8828(5) 0.022(2) Uani 1 1 d .
O12 O 0.9382(10) 0.2500 0.9851(7) 0.029(3) Uani 1 2 d S
O13 O 0.8927(6) 0.3172(4) 0.7363(5) 0.025(2) Uani 1 1 d .
O14 O 0.8360(6) 0.3996(4) 0.8591(4) 0.026(2) Uani 1 1 d .
O15 O 0.7863(6) 0.3296(4) 0.9609(5) 0.022(2) Uani 1 1 d .
O16 O 0.7715(9) 0.2500 0.6334(6) 0.020(3) Uani 1 2 d S
O17 O 0.7835(6) 0.4325(4) 0.7118(5) 0.023(2) Uani 1 1 d .
O18 O 0.6640(6) 0.3989(4) 0.8582(4) 0.023(2) Uani 1 1 d .
O19 O 0.6506(9) 0.2500 0.9853(6) 0.024(3) Uani 1 2 d S
O20 O 0.6657(6) 0.3640(4) 0.5955(5) 0.025(2) Uani 1 1 d .
O21 O 0.6053(6) 0.4455(4) 0.7193(5) 0.024(2) Uani 1 1 d .
O22 O 0.5237(7) 0.3330(4) 0.8908(5) 0.027(2) Uani 1 1 d .
O23 O 0.5681(9) 0.2500 0.5387(6) 0.021(3) Uani 1 2 d S
O24 O 0.4997(7) 0.4328(4) 0.5763(5) 0.028(2) Uani 1 1 d .
O25 O 0.4618(7) 0.3994(4) 0.7624(5) 0.029(2) Uani 1 1 d .
O26 O 0.3708(9) 0.2500 0.8511(7) 0.031(3) Uani 1 2 d S
O27 O 0.4116(6) 0.3175(4) 0.5056(4) 0.023(2) Uani 1 1 d .
O28 O 0.3532(6) 0.3991(4) 0.6265(5) 0.027(2) Uani 1 1 d .
O29 O 0.3070(7) 0.3309(4) 0.7287(5) 0.030(2) Uani 1 1 d .
O30 O 0.2399(6) 0.3191(4) 0.5201(5) 0.027(2) Uani 1 1 d .
O31 O 0.1918(9) 0.2500 0.6267(7) 0.028(3) Uani 1 2 d S
O32 O 0.7099(6) 0.3232(4) 0.7429(5) 0.023(2) Uani 1 1 d .
O33 O 0.6568(9) 0.2500 0.8539(6) 0.023(3) Uani 1 2 d S
O34 O 0.8378(8) 0.2500 0.8517(6) 0.020(3) Uani 1 2 d S
O35 O 0.5216(6) 0.3235(4) 0.6544(5) 0.022(2) Uani 1 1 d .
O36 O 0.4675(9) 0.2500 0.7647(6) 0.023(3) Uani 1 2 d S
O37 O 0.3565(9) 0.2500 0.6191(6) 0.022(3) Uani 1 2 d S
O1A O 1.6611(8) 0.6752(5) 0.7273(5) 0.035(2) Uani 1 1 d .
O2A O 1.8165(8) 0.6785(5) 0.7720(5) 0.040(3) Uani 1 1 d .
O3A O 1.1170(9) 0.6180(6) 0.6610(6) 0.0584(12) Uani 1 1 d U
O4A O 1.0792(9) 0.6781(6) 0.7459(6) 0.0562(9) Uani 1 1 d U
N1 N 1.8298(8) 0.6818(6) 0.9303(6) 0.028(3) Uani 1 1 d .
N2 N 1.5798(9) 0.6821(6) 0.8437(7) 0.038(3) Uani 1 1 d .
N3 N 1.7531(9) 0.5174(5) 0.5546(7) 0.034(3) Uani 1 1 d .
N4 N 1.0289(15) 0.4391(8) 0.8158(11) 0.090(4) Uani 1 1 d U
C1 C 1.8357(11) 0.6136(7) 0.9273(7) 0.038(4) Uani 1 1 d D
H1A H 1.8523 0.5938 0.8878 0.046 Uiso 1 1 calc R
C2 C 1.8188(12) 0.5705(7) 0.9789(7) 0.049(5) Uani 1 1 d D
H2A H 1.8269 0.5222 0.9770 0.058 Uiso 1 1 calc R
C3 C 1.7896(13) 0.6001(8) 1.0333(10) 0.063(6) Uani 1 1 d D
H3A H 1.7721 0.5712 1.0668 0.076 Uiso 1 1 calc R
C4 C 1.7848(13) 0.6707(7) 1.0410(8) 0.055(5) Uani 1 1 d D
H4A H 1.7698 0.6909 1.0811 0.066 Uiso 1 1 calc R
C5 C 1.8030(10) 0.7102(7) 0.9867(7) 0.035(4) Uani 1 1 d D
C6 C 1.5776(12) 0.6109(8) 0.8372(10) 0.058(5) Uani 1 1 d D
H6A H 1.5900 0.5899 0.7964 0.069 Uiso 1 1 calc R
C7 C 1.5575(14) 0.5706(9) 0.8898(10) 0.071(6) Uani 1 1 d D
H7A H 1.5582 0.5220 0.8859 0.085 Uiso 1 1 calc R
C8 C 1.5365(15) 0.6010(9) 0.9478(11) 0.084(7) Uani 1 1 d D
H8A H 1.5234 0.5729 0.9841 0.101 Uiso 1 1 calc R
C9 C 1.5342(13) 0.6713(9) 0.9539(8) 0.060(5) Uani 1 1 d D
H9A H 1.5180 0.6921 0.9932 0.072 Uiso 1 1 calc R
C10 C 1.5561(10) 0.7113(8) 0.9016(7) 0.036(4) Uani 1 1 d D
C11 C 1.8288(12) 0.5455(7) 0.5996(8) 0.044(4) Uani 1 1 d D
H11A H 1.8860 0.5356 0.5924 0.053 Uiso 1 1 calc R
C12 C 1.8250(9) 0.5884(7) 0.6563(7) 0.042(4) Uani 1 1 d D
H12A H 1.8803 0.6065 0.6870 0.051 Uiso 1 1 calc R
C13 C 1.7445(8) 0.6064(6) 0.6705(6) 0.026(3) Uani 1 1 d D
C14 C 1.6685(9) 0.5754(6) 0.6229(6) 0.032(4) Uani 1 1 d D
H14A H 1.6112 0.5844 0.6305 0.039 Uiso 1 1 calc R
C15 C 1.6697(12) 0.5325(6) 0.5652(6) 0.038(4) Uani 1 1 d D
H15A H 1.6150 0.5139 0.5340 0.045 Uiso 1 1 calc R
C16 C 1.7413(11) 0.6543(5) 0.7251(6) 0.028(3) Uani 1 1 d D
C17 C 1.0233(16) 0.5007(8) 0.8478(11) 0.078(7) Uani 1 1 d D
H17A H 1.0034 0.5039 0.8901 0.094 Uiso 1 1 calc R
C18 C 1.0480(14) 0.5585(8) 0.8159(11) 0.089(8) Uani 1 1 d D
H18A H 1.0418 0.6018 0.8368 0.107 Uiso 1 1 calc R
C19 C 1.0809(13) 0.5581(7) 0.7560(9) 0.0574(12) Uani 1 1 d DU
C20 C 1.0873(17) 0.4928(7) 0.7296(12) 0.090(4) Uani 1 1 d DU
H20A H 1.1101 0.4877 0.6889 0.109 Uiso 1 1 calc R
C21 C 1.0618(18) 0.4344(9) 0.7600(12) 0.090(4) Uani 1 1 d DU
H21A H 1.0683 0.3906 0.7403 0.109 Uiso 1 1 calc R
C22 C 1.0950(13) 0.6194(8) 0.7225(10) 0.0574(10) Uani 1 1 d DU
O1W O 1.9867(12) 0.7500 0.8617(8) 0.049(4) Uani 1 2 d SU
O2W O 1.4823(17) 0.7755(10) 0.6866(12) 0.063(7) Uani 0.50 1 d PU
O3W O 1.1123(16) 0.7500 0.5352(12) 0.092(7) Uani 1 2 d SU
O4W O 0.9231(15) 0.7500 0.6788(11) 0.082(6) Uani 1 2 d SU
O5W O 0.9551(10) 0.8270(6) 0.5554(8) 0.074(4) Uani 1 1 d U
O6W O 1.2202(13) 0.7500 0.6863(10) 0.066(5) Uani 1 2 d SU
O7W O 1.000(2) 0.7500 0.3932(14) 0.033(6) Uani 0.50 2 d SPU
O8W O 0.7464(15) 0.0652(10) 0.4345(11) 0.043(5) Uani 0.50 1 d PU
O9W O 0.7065(16) 0.4579(10) 1.1523(12) 0.049(6) Uani 0.50 1 d PU
O10W O 1.0267(19) 0.5686(12) 0.4870(14) 0.067(7) Uani 0.50 1 d PU
O11W O 1.341(3) 0.8558(18) 0.751(2) 0.032(9) Uani 0.25 1 d PU
O12W O 1.289(2) 0.7500 0.5393(17) 0.053(8) Uani 0.50 2 d SPU
O13W O 1.370(3) 0.843(2) 0.655(2) 0.047(11) Uani 0.25 1 d PU
O14W O 0.743(5) 0.2500 1.136(3) 0.145(18) Uani 0.50 2 d SPU
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'
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'
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'
Y Y -2.7962 3.5667 '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
O2A Cu1 O2A 88.2(6) 4_575 .
O2A Cu1 N1 94.7(4) 4_575 4_575
O2A Cu1 N1 169.0(5) . 4_575
O2A Cu1 N1 169.0(5) 4_575 .
O2A Cu1 N1 94.7(4) . .
N1 Cu1 N1 80.5(6) 4_575 .
O2A Cu1 O1W 89.7(5) 4_575 .
O2A Cu1 O1W 89.7(5) . .
N1 Cu1 O1W 100.9(5) 4_575 .
N1 Cu1 O1W 100.9(5) . .
O1A Cu2 O1A 94.1(6) 4_575 .
O1A Cu2 N2 91.3(5) 4_575 4_575
O1A Cu2 N2 169.8(5) . 4_575
O1A Cu2 N2 169.8(5) 4_575 .
O1A Cu2 N2 91.3(5) . .
N2 Cu2 N2 82.2(7) 4_575 .
O1A Cu2 O2W 99.3(6) 4_575 4_575
O1A Cu2 O2W 81.1(7) . 4_575
N2 Cu2 O2W 106.6(7) 4_575 4_575
N2 Cu2 O2W 90.1(7) . 4_575
O1A Cu2 O2W 81.1(7) 4_575 .
O1A Cu2 O2W 99.3(6) . .
N2 Cu2 O2W 90.1(7) 4_575 .
N2 Cu2 O2W 106.6(7) . .
O2W Cu2 O2W 24.9(10) 4_575 .
O3W Y1 O6W 76.7(7) . .
O3W Y1 O5W 77.0(6) . 4_575
O6W Y1 O5W 133.2(4) . 4_575
O3W Y1 O5W 77.0(6) . .
O6W Y1 O5W 133.2(4) . .
O5W Y1 O5W 75.8(6) 4_575 .
O3W Y1 O4A 137.6(4) . 4_575
O6W Y1 O4A 79.8(5) . 4_575
O5W Y1 O4A 142.0(5) 4_575 4_575
O5W Y1 O4A 94.8(4) . 4_575
O3W Y1 O4A 137.6(4) . .
O6W Y1 O4A 79.8(5) . .
O5W Y1 O4A 94.8(4) 4_575 .
O5W Y1 O4A 142.0(5) . .
O4A Y1 O4A 69.8(6) 4_575 .
O3W Y1 O4W 143.0(7) . .
O6W Y1 O4W 140.3(7) . .
O5W Y1 O4W 74.0(5) 4_575 .
O5W Y1 O4W 74.0(5) . .
O4A Y1 O4W 68.0(5) 4_575 .
O4A Y1 O4W 68.0(5) . .
O3W Y1 O3A 88.4(3) . 4_575
O6W Y1 O3A 72.3(3) . 4_575
O5W Y1 O3A 144.1(4) 4_575 4_575
O5W Y1 O3A 69.0(4) . 4_575
O4A Y1 O3A 50.7(4) 4_575 4_575
O4A Y1 O3A 117.1(4) . 4_575
O4W Y1 O3A 101.9(3) . 4_575
O3W Y1 O3A 88.4(3) . .
O6W Y1 O3A 72.3(3) . .
O5W Y1 O3A 69.0(4) 4_575 .
O5W Y1 O3A 144.1(4) . .
O4A Y1 O3A 117.1(4) 4_575 .
O4A Y1 O3A 50.7(4) . .
O4W Y1 O3A 101.9(3) . .
O3A Y1 O3A 144.2(5) 4_575 .
O3W Y1 C22 114.6(5) . 4_575
O6W Y1 C22 78.0(4) . 4_575
O5W Y1 C22 148.7(5) 4_575 4_575
O5W Y1 C22 78.7(5) . 4_575
O4A Y1 C22 24.8(4) 4_575 4_575
O4A Y1 C22 94.0(5) . 4_575
O4W Y1 C22 81.7(5) . 4_575
O3A Y1 C22 26.3(4) 4_575 4_575
O3A Y1 C22 136.8(4) . 4_575
O3W Y1 C22 114.6(5) . .
O6W Y1 C22 78.0(4) . .
O5W Y1 C22 78.7(5) 4_575 .
O5W Y1 C22 148.7(5) . .
O4A Y1 C22 94.0(5) 4_575 .
O4A Y1 C22 24.8(4) . .
O4W Y1 C22 81.7(5) . .
O3A Y1 C22 136.8(4) 4_575 .
O3A Y1 C22 26.3(4) . .
C22 Y1 C22 117.3(7) 4_575 .
O33 V1 O32 113.3(4) . 4_565
O33 V1 O32 113.3(4) . .
O32 V1 O32 111.4(6) 4_565 .
O33 V1 O34 106.3(6) . .
O32 V1 O34 106.0(4) 4_565 .
O32 V1 O34 106.0(4) . .
O35 V2 O35 112.3(7) . 4_565
O35 V2 O36 112.5(4) . .
O35 V2 O36 112.5(4) 4_565 .
O35 V2 O37 106.5(4) . .
O35 V2 O37 106.5(4) 4_565 .
O36 V2 O37 106.0(6) . .
O1 W1 O13 102.3(4) . 4_565
O1 W1 O13 102.3(4) . .
O13 W1 O13 84.2(5) 4_565 .
O1 W1 O11 100.4(4) . .
O13 W1 O11 157.2(4) 4_565 .
O13 W1 O11 89.2(4) . .
O1 W1 O11 100.4(4) . 4_565
O13 W1 O11 89.2(4) 4_565 4_565
O13 W1 O11 157.2(4) . 4_565
O11 W1 O11 88.6(5) . 4_565
O1 W1 O34 170.7(5) . .
O13 W1 O34 84.5(4) 4_565 .
O13 W1 O34 84.5(4) . .
O11 W1 O34 73.1(3) . .
O11 W1 O34 73.1(3) 4_565 .
O2 W2 O15 103.2(4) . .
O2 W2 O14 101.3(4) . .
O15 W2 O14 87.8(4) . .
O2 W2 O12 101.9(4) . .
O15 W2 O12 89.7(5) . .
O14 W2 O12 156.6(4) . .
O2 W2 O11 100.2(4) . .
O15 W2 O11 156.6(3) . .
O14 W2 O11 87.3(4) . .
O12 W2 O11 85.8(5) . .
O2 W2 O34 170.6(4) . .
O15 W2 O34 84.3(4) . .
O14 W2 O34 84.4(3) . .
O12 W2 O34 72.2(4) . .
O11 W2 O34 72.4(4) . .
O3 W3 O20 99.3(4) . .
O3 W3 O16 102.7(5) . .
O20 W3 O16 88.8(4) . .
O3 W3 O13 97.0(4) . .
O20 W3 O13 163.5(4) . .
O16 W3 O13 84.9(4) . .
O3 W3 O17 100.4(4) . .
O20 W3 O17 90.3(3) . .
O16 W3 O17 156.7(5) . .
O13 W3 O17 89.5(4) . .
O3 W3 O32 172.5(3) . .
O20 W3 O32 81.6(3) . .
O16 W3 O32 84.8(4) . .
O13 W3 O32 82.6(4) . .
O17 W3 O32 72.1(3) . .
O4 W4 O21 96.7(4) . .
O4 W4 O17 99.1(4) . .
O21 W4 O17 92.1(4) . .
O4 W4 O18 103.8(4) . .
O21 W4 O18 88.0(4) . .
O17 W4 O18 156.9(3) . .
O4 W4 O14 97.7(4) . .
O21 W4 O14 164.9(3) . .
O17 W4 O14 90.1(4) . .
O18 W4 O14 84.2(4) . .
O4 W4 O32 171.5(4) . .
O21 W4 O32 82.4(3) . .
O17 W4 O32 72.6(3) . .
O18 W4 O32 84.6(3) . .
O14 W4 O32 84.0(3) . .
O5 W5 O22 99.0(4) . .
O5 W5 O18 103.6(4) . .
O22 W5 O18 90.1(4) . .
O5 W5 O15 96.1(4) . .
O22 W5 O15 164.8(3) . .
O18 W5 O15 85.7(4) . .
O5 W5 O19 100.6(5) . .
O22 W5 O19 90.0(4) . .
O18 W5 O19 155.5(4) . .
O15 W5 O19 87.8(4) . .
O5 W5 O33 171.8(4) . .
O22 W5 O33 82.9(4) . .
O18 W5 O33 84.4(3) . .
O15 W5 O33 82.2(4) . .
O19 W5 O33 71.3(4) . .
O6 W6 O20 97.8(4) . .
O6 W6 O23 102.8(5) . .
O20 W6 O23 88.5(4) . .
O6 W6 O24 100.7(4) . .
O20 W6 O24 91.9(4) . .
O23 W6 O24 156.3(5) . .
O6 W6 O27 96.9(4) . .
O20 W6 O27 164.9(3) . .
O23 W6 O27 84.8(4) . .
O24 W6 O27 88.9(4) . .
O6 W6 O35 173.0(4) . .
O20 W6 O35 83.5(3) . .
O23 W6 O35 84.1(4) . .
O24 W6 O35 72.4(3) . .
O27 W6 O35 82.4(3) . .
O7 W7 O21 98.6(4) . .
O7 W7 O25 103.2(4) . .
O21 W7 O25 89.1(4) . .
O7 W7 O24 100.6(4) . .
O21 W7 O24 89.8(4) . .
O25 W7 O24 156.0(3) . .
O7 W7 O28 97.6(4) . .
O21 W7 O28 163.7(3) . .
O25 W7 O28 85.2(4) . .
O24 W7 O28 89.3(4) . .
O7 W7 O35 172.6(4) . .
O21 W7 O35 81.1(3) . .
O25 W7 O35 84.2(3) . .
O24 W7 O35 72.0(3) . .
O28 W7 O35 83.1(3) . .
O8 W8 O29 98.0(4) . .
O8 W8 O22 98.4(4) . .
O29 W8 O22 163.2(4) . .
O8 W8 O25 103.0(5) . .
O29 W8 O25 85.6(4) . .
O22 W8 O25 87.1(4) . .
O8 W8 O26 101.3(5) . .
O29 W8 O26 90.3(5) . .
O22 W8 O26 90.1(5) . .
O25 W8 O26 155.7(5) . .
O8 W8 O36 172.5(4) . .
O29 W8 O36 82.6(4) . .
O22 W8 O36 81.6(4) . .
O25 W8 O36 84.5(4) . .
O26 W8 O36 71.2(4) . .
O9 W9 O27 103.9(4) . .
O9 W9 O27 103.9(4) . 4_565
O27 W9 O27 86.5(5) . 4_565
O9 W9 O30 98.3(4) . 4_565
O27 W9 O30 157.8(3) . 4_565
O27 W9 O30 89.5(4) 4_565 4_565
O9 W9 O30 98.3(4) . .
O27 W9 O30 89.5(4) . .
O27 W9 O30 157.8(3) 4_565 .
O30 W9 O30 86.1(5) 4_565 .
O9 W9 O37 168.1(6) . .
O27 W9 O37 84.6(3) . .
O27 W9 O37 84.6(3) 4_565 .
O30 W9 O37 73.3(3) 4_565 .
O30 W9 O37 73.3(3) . .
O10 W10 O28 102.6(5) . .
O10 W10 O29 103.3(4) . .
O28 W10 O29 85.2(4) . .
O10 W10 O30 100.4(4) . .
O28 W10 O30 89.9(4) . .
O29 W10 O30 156.3(4) . .
O10 W10 O31 100.6(5) . .
O28 W10 O31 156.8(4) . .
O29 W10 O31 87.9(5) . .
O30 W10 O31 87.5(5) . .
O10 W10 O37 170.1(4) . .
O28 W10 O37 84.7(4) . .
O29 W10 O37 83.8(4) . .
O30 W10 O37 72.6(4) . .
O31 W10 O37 72.5(4) . .
W2 O11 W1 120.9(4) . .
W2 O12 W2 122.6(6) 4_565 .
W3 O13 W1 153.9(5) . .
W2 O14 W4 151.7(5) . .
W2 O15 W5 151.5(5) . .
W3 O16 W3 153.0(6) . 4_565
W4 O17 W3 121.7(4) . .
W5 O18 W4 154.7(5) . .
W5 O19 W5 122.4(6) 4_565 .
W3 O20 W6 160.8(5) . .
W4 O21 W7 161.5(5) . .
W5 O22 W8 161.0(5) . .
W6 O23 W6 154.1(8) . 4_565
W6 O24 W7 121.7(4) . .
W7 O25 W8 152.9(5) . .
W8 O26 W8 123.0(7) . 4_565
W9 O27 W6 153.0(4) . .
W10 O28 W7 153.2(5) . .
W8 O29 W10 153.9(6) . .
W10 O30 W9 120.5(4) . .
W10 O31 W10 121.4(7) . 4_565
V1 O32 W4 124.6(5) . .
V1 O32 W3 125.6(4) . .
W4 O32 W3 93.7(3) . .
V1 O33 W5 124.8(4) . .
V1 O33 W5 124.8(4) . 4_565
W5 O33 W5 95.0(4) . 4_565
V1 O34 W1 123.8(6) . .
V1 O34 W2 122.4(4) . .
W1 O34 W2 93.6(4) . .
V1 O34 W2 122.4(4) . 4_565
W1 O34 W2 93.6(4) . 4_565
W2 O34 W2 92.7(4) . 4_565
V2 O35 W6 124.9(4) . .
V2 O35 W7 124.7(5) . .
W6 O35 W7 93.9(3) . .
V2 O36 W8 124.7(3) . .
V2 O36 W8 124.7(3) . 4_565
W8 O36 W8 94.5(5) . 4_565
V2 O37 W9 122.7(7) . .
V2 O37 W10 122.7(3) . 4_565
W9 O37 W10 93.6(3) . 4_565
V2 O37 W10 122.7(3) . .
W9 O37 W10 93.6(3) . .
W10 O37 W10 93.6(5) 4_565 .
C16 O1A Cu2 136.1(9) . .
C16 O2A Cu1 131.3(10) . .
C22 O3A Y1 88.7(9) . .
C22 O4A Y1 101.5(10) . .
C1 N1 C5 118.2(12) . .
C1 N1 Cu1 126.4(10) . .
C5 N1 Cu1 114.6(9) . .
C10 N2 C6 118.3(13) . .
C10 N2 Cu2 114.6(9) . .
C6 N2 Cu2 127.1(11) . .
C11 N3 C15 119.0(12) . .
C21 N4 C17 121.2(18) . .
N1 C1 C2 123.1(14) . .
N1 C1 H1A 118.4 . .
C2 C1 H1A 118.4 . .
C3 C2 C1 117.4(15) . .
C3 C2 H2A 121.3 . .
C1 C2 H2A 121.3 . .
C2 C3 C4 122.3(16) . .
C2 C3 H3A 118.8 . .
C4 C3 H3A 118.8 . .
C3 C4 C5 116.2(15) . .
C3 C4 H4A 121.9 . .
C5 C4 H4A 121.9 . .
N1 C5 C4 122.5(14) . .
N1 C5 C5 113.6(7) . 4_575
C4 C5 C5 123.7(10) . 4_575
C7 C6 N2 120.4(17) . .
C7 C6 H6A 119.8 . .
N2 C6 H6A 119.8 . .
C8 C7 C6 120.0(18) . .
C8 C7 H7A 120.0 . .
C6 C7 H7A 120.0 . .
C9 C8 C7 120.8(18) . .
C9 C8 H8A 119.6 . .
C7 C8 H8A 119.6 . .
C8 C9 C10 118.7(17) . .
C8 C9 H9A 120.6 . .
C10 C9 H9A 120.6 . .
C9 C10 N2 121.6(15) . .
C9 C10 C10 124.2(11) . 4_575
N2 C10 C10 114.2(7) . 4_575
N3 C11 C12 121.4(15) . .
N3 C11 H11A 119.3 . .
C12 C11 H11A 119.3 . .
C11 C12 C13 123.4(13) . .
C11 C12 H12A 118.3 . .
C13 C12 H12A 118.3 . .
C12 C13 C14 112.9(11) . .
C12 C13 C16 122.4(11) . .
C14 C13 C16 124.6(12) . .
C15 C14 C13 125.3(13) . .
C15 C14 H14A 117.3 . .
C13 C14 H14A 117.3 . .
N3 C15 C14 118.0(14) . .
N3 C15 H15A 121.0 . .
C14 C15 H15A 121.0 . .
O1A C16 O2A 120.7(11) . .
O1A C16 C13 117.6(12) . .
O2A C16 C13 121.6(13) . .
N4 C17 C18 117.1(19) . .
N4 C17 H17A 121.5 . .
C18 C17 H17A 121.5 . .
C19 C18 C17 125.1(17) . .
C19 C18 H18A 117.5 . .
C17 C18 H18A 117.5 . .
C20 C19 C18 113.0(16) . .
C20 C19 C22 125.3(17) . .
C18 C19 C22 121.2(15) . .
C19 C20 C21 122.8(18) . .
C19 C20 H20A 118.6 . .
C21 C20 H20A 118.6 . .
N4 C21 C20 121(2) . .
N4 C21 H21A 119.7 . .
C20 C21 H21A 119.7 . .
O4A C22 O3A 117.2(14) . .
O4A C22 C19 122.0(18) . .
O3A C22 C19 120.5(17) . .
O4A C22 Y1 53.6(8) . .
O3A C22 Y1 65.1(8) . .
C19 C22 Y1 162.1(14) . .
O2W O2W Cu2 77.5(5) 4_575 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2A 1.958(9) 4_575
Cu1 O2A 1.958(9) .
Cu1 N1 2.011(11) 4_575
Cu1 N1 2.011(11) .
Cu1 O1W 2.229(17) .
Cu2 O1A 1.948(10) 4_575
Cu2 O1A 1.948(10) .
Cu2 N2 1.969(12) 4_575
Cu2 N2 1.969(13) .
Cu2 O2W 2.25(2) 4_575
Cu2 O2W 2.25(2) .
Y1 O3W 2.27(2) .
Y1 O6W 2.288(19) .
Y1 O5W 2.388(13) 4_575
Y1 O5W 2.388(13) .
Y1 O4A 2.393(12) 4_575
Y1 O4A 2.393(12) .
Y1 O4W 2.43(2) .
Y1 O3A 2.642(11) 4_575
Y1 O3A 2.642(11) .
Y1 C22 2.913(15) 4_575
Y1 C22 2.913(15) .
V1 O33 1.675(13) .
V1 O32 1.689(8) 4_565
V1 O32 1.689(8) .
V1 O34 1.750(11) .
V2 O35 1.685(8) .
V2 O35 1.685(8) 4_565
V2 O36 1.692(12) .
V2 O37 1.760(12) .
W1 O1 1.671(14) .
W1 O13 1.911(8) 4_565
W1 O13 1.911(8) .
W1 O11 1.936(8) .
W1 O11 1.936(8) 4_565
W1 O34 2.286(14) .
W2 O2 1.702(9) .
W2 O15 1.869(10) .
W2 O14 1.899(7) .
W2 O12 1.917(6) .
W2 O11 1.926(9) .
W2 O34 2.324(7) .
W3 O3 1.690(10) .
W3 O20 1.900(9) .
W3 O16 1.910(3) .
W3 O13 1.910(8) .
W3 O17 1.927(8) .
W3 O32 2.300(10) .
W4 O4 1.701(8) .
W4 O21 1.897(8) .
W4 O17 1.908(9) .
W4 O18 1.920(9) .
W4 O14 1.933(8) .
W4 O32 2.292(8) .
W5 O5 1.706(9) .
W5 O22 1.887(10) .
W5 O18 1.896(9) .
W5 O15 1.934(9) .
W5 O19 1.941(6) .
W5 O33 2.307(8) .
W6 O6 1.720(9) .
W6 O20 1.906(9) .
W6 O23 1.914(3) .
W6 O24 1.925(9) .
W6 O27 1.938(9) .
W6 O35 2.299(9) .
W7 O7 1.689(8) .
W7 O21 1.898(9) .
W7 O25 1.905(9) .
W7 O24 1.932(10) .
W7 O28 1.933(9) .
W7 O35 2.311(8) .
W8 O8 1.703(10) .
W8 O29 1.888(8) .
W8 O22 1.912(9) .
W8 O25 1.918(9) .
W8 O26 1.920(7) .
W8 O36 2.298(9) .
W9 O9 1.702(12) .
W9 O27 1.878(9) .
W9 O27 1.878(9) 4_565
W9 O30 1.928(9) 4_565
W9 O30 1.928(9) .
W9 O37 2.277(11) .
W10 O10 1.683(10) .
W10 O28 1.887(9) .
W10 O29 1.914(8) .
W10 O30 1.921(9) .
W10 O31 1.930(7) .
W10 O37 2.310(9) .
O12 W2 1.917(6) 4_565
O16 W3 1.910(3) 4_565
O19 W5 1.941(6) 4_565
O23 W6 1.914(3) 4_565
O26 W8 1.920(7) 4_565
O31 W10 1.930(7) 4_565
O33 W5 2.307(8) 4_565
O34 W2 2.324(7) 4_565
O36 W8 2.298(9) 4_565
O37 W10 2.310(9) 4_565
O1A C16 1.284(18) .
O2A C16 1.299(16) .
O3A C22 1.29(2) .
O4A C22 1.25(2) .
N1 C1 1.305(17) .
N1 C5 1.350(18) .
N2 C10 1.358(18) .
N2 C6 1.360(19) .
N3 C11 1.318(18) .
N3 C15 1.36(2) .
N4 C21 1.28(3) .
N4 C17 1.33(2) .
C1 C2 1.348(9) .
C1 H1A 0.9300 .
C2 C3 1.347(10) .
C2 H2A 0.9300 .
C3 C4 1.356(9) .
C3 H3A 0.9300 .
C4 C5 1.357(9) .
C4 H4A 0.9300 .
C5 C5 1.52(3) 4_575
C6 C7 1.351(10) .
C6 H6A 0.9300 .
C7 C8 1.350(10) .
C7 H7A 0.9300 .
C8 C9 1.347(10) .
C8 H8A 0.9300 .
C9 C10 1.357(9) .
C9 H9A 0.9300 .
C10 C10 1.47(3) 4_575
C11 C12 1.356(9) .
C11 H11A 0.9300 .
C12 C13 1.359(9) .
C12 H12A 0.9300 .
C13 C14 1.364(9) .
C13 C16 1.383(9) .
C14 C15 1.362(9) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C17 C18 1.356(10) .
C17 H17A 0.9300 .
C18 C19 1.354(10) .
C18 H18A 0.9300 .
C19 C20 1.352(10) .
C19 C22 1.373(10) .
C20 C21 1.354(10) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
O2W O2W 0.97(4) 4_575
