#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/77/7207748.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_7207748
loop_
_publ_author_name
'Chi, Ying-Nan'
'Cui, Feng-Yun'
'Jia, Ai-Rui'
'Ma, Xiao-Yu'
'Hu, Chang-Wen'
_publ_section_title
;
 pH-Dependent syntheses of copper--quinoxaline--polyoxotungatate hybrids:
 variable role of Keggin-type polyanion in different pH conditions
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3183
_journal_paper_doi               10.1039/c2ce06327a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C32 H28 Cu5 N8 O40.5 P W11'
_chemical_formula_weight         3543.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/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                 108.225(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.232(5)
_cell_length_b                   13.209(3)
_cell_length_c                   11.173(3)
_cell_measurement_reflns_used    2219
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      2.23
_cell_volume                     3116.5(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12593
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    21.996
_exptl_absorpt_correction_T_max  0.2171
_exptl_absorpt_correction_T_min  0.0582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             3132
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.906
_refine_diff_density_min         -2.769
_refine_diff_density_rms         0.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3709
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0493P)²+195.0150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                3261
_reflns_number_total             3709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06327a.txt
_cod_data_source_block           bo326
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3116.5(12)
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C32 H28 Cu5 N8 O40.50 P W11'
_cod_database_code               7207748
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.0000 0.0000 0.5000 0.0165(14) Uani 1 4 d S . .
W1 W 0.11942(3) 0.13380(4) 0.41472(7) 0.02930(19) Uani 1 1 d . . .
W2 W 0.0000 0.26831(6) 0.5000 0.0234(2) Uani 1 2 d S . .
W3 W 0.11739(3) 0.13355(4) 0.73717(6) 0.02285(17) Uani 1 1 d . . .
W4 W -0.00232(7) 0.0000 0.81643(13) 0.0299(3) Uani 0.50 2 d SP . 1
Cu2 Cu -0.00232(7) 0.0000 0.81643(13) 0.0299(3) Uani 0.50 2 d SP . 2
C1 C 0.2184(9) 0.4464(13) 0.3035(18) 0.040(4) Uani 1 1 d . . .
H1 H 0.2343 0.4112 0.3813 0.048 Uiso 1 1 calc R . .
C2 C 0.1743(8) 0.4457(11) 0.0885(15) 0.029(3) Uani 1 1 d . . .
C3 C 0.1496(9) 0.3940(14) -0.0291(18) 0.044(4) Uani 1 1 d . . .
H3 H 0.1489 0.3221 -0.0309 0.053 Uiso 1 1 calc R . .
C4 C 0.1277(12) 0.4460(17) -0.1362(19) 0.062(6) Uani 1 1 d . . .
H4 H 0.1118 0.4106 -0.2137 0.074 Uiso 1 1 calc R . .
C5 C 0.1726(12) 0.0524(15) 0.099(2) 0.057(6) Uani 1 1 d . . .
H5 H 0.1417 0.0868 0.0331 0.068 Uiso 1 1 calc R . .
C6 C 0.2574(9) 0.0538(11) 0.2736(16) 0.036(4) Uani 1 1 d . . .
C7 C 0.3037(9) 0.1051(14) 0.367(2) 0.047(5) Uani 1 1 d . . .
H7 H 0.3054 0.1769 0.3648 0.056 Uiso 1 1 calc R . .
C8 C 0.3466(10) 0.0541(17) 0.462(2) 0.063(6) Uani 1 1 d . . .
H8 H 0.3764 0.0902 0.5275 0.076 Uiso 1 1 calc R . .
Cu1 Cu 0.20535(15) 0.24953(16) 0.1986(3) 0.0593(8) Uani 1 1 d . . .
N1 N 0.1967(6) 0.3938(10) 0.1976(13) 0.032(3) Uani 1 1 d . . .
N2 N 0.2129(8) 0.1055(11) 0.1841(15) 0.042(4) Uani 1 1 d . . .
O1 O 0.1767(5) 0.2036(9) 0.3827(10) 0.035(3) Uani 1 1 d . . .
O2 O 0.0630(6) 0.2384(13) 0.4234(13) 0.063(4) Uani 1 1 d . . .
O3 O 0.1483(6) 0.1388(13) 0.5940(14) 0.064(5) Uani 1 1 d . . .
O4 O 0.1506(10) 0.0000 0.432(2) 0.064(6) Uani 1 2 d SU . .
O5 O 0.0647(7) 0.1027(11) 0.2552(14) 0.064(4) Uani 1 1 d U . .
O6 O 0.0464(11) 0.0000 0.409(2) 0.014(5) Uani 0.50 2 d SPU . .
O7 O 0.0440(12) 0.0000 0.633(3) 0.020(6) Uani 0.50 2 d SP . .
O8 O 0.0614(6) 0.2395(13) 0.6574(13) 0.060(4) Uani 1 1 d . . .
O9 O 0.0000 0.3946(13) 0.5000 0.057(5) Uani 1 2 d S . .
O10 O 0.0613(7) 0.1014(9) 0.8242(14) 0.055(4) Uani 1 1 d . . .
O11 O 0.1481(11) 0.0000 0.760(2) 0.058(6) Uani 1 2 d S . .
O12 O 0.1753(6) 0.1963(10) 0.8444(13) 0.055(4) Uani 1 1 d . . .
O13 O 0.0000 0.0000 1.0000 0.058(8) Uani 1 4 d S . .
O14 O 0.0000 0.5000 0.0000 0.047(15) Uani 0.50 4 d SP A 1
O7' O 0.0389(9) 0.0964(14) 0.5302(18) 0.021(4) Uani 0.50 1 d PU . .
O14' O 0.965(3) 0.5000 0.800(6) 0.097(18) Uani 0.50 2 d SPU B 2
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'
P P 0.1023 0.0942 '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 -0.8490 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
O7 P1 O7 180 5_556 .
O7 P1 O7' 68.3(8) 5_556 5_556
O7 P1 O7' 111.7(8) . 5_556
O7 P1 O7' 68.3(8) 5_556 2_556
O7 P1 O7' 111.7(8) . 2_556
O7' P1 O7' 114.2(13) 5_556 2_556
O7 P1 O7' 111.7(8) 5_556 .
O7 P1 O7' 68.3(8) . .
O7' P1 O7' 180 5_556 .
O7' P1 O7' 65.8(13) 2_556 .
O7 P1 O7' 111.7(8) 5_556 6
O7 P1 O7' 68.3(8) . 6
O7' P1 O7' 65.8(13) 5_556 6
O7' P1 O7' 180 2_556 6
O7' P1 O7' 114.2(13) . 6
O7 P1 O6 105.5(13) 5_556 5_556
O7 P1 O6 74.5(13) . 5_556
O7' P1 O6 73.5(8) 5_556 5_556
O7' P1 O6 73.5(8) 2_556 5_556
O7' P1 O6 106.5(8) . 5_556
O7' P1 O6 106.5(8) 6 5_556
O7 P1 O6 74.5(13) 5_556 .
O7 P1 O6 105.5(13) . .
O7' P1 O6 106.5(8) 5_556 .
O7' P1 O6 106.5(8) 2_556 .
O7' P1 O6 73.5(8) . .
O7' P1 O6 73.5(8) 6 .
O6 P1 O6 180 5_556 .
O1 W1 O5 103.1(7) . .
O1 W1 O4 104.8(8) . .
O5 W1 O4 90.1(7) . .
O1 W1 O2 99.7(6) . .
O5 W1 O2 88.0(7) . .
O4 W1 O2 155.3(9) . .
O1 W1 O3 100.0(6) . .
O5 W1 O3 156.8(7) . .
O4 W1 O3 86.1(8) . .
O2 W1 O3 86.1(6) . .
O1 W1 O6 160.9(7) . .
O5 W1 O6 64.9(8) . .
O4 W1 O6 62.2(8) . .
O2 W1 O6 94.9(7) . .
O3 W1 O6 93.2(8) . .
O9 W2 O2 102.0(5) . 2_556
O9 W2 O2 102.0(5) . .
O2 W2 O2 156.0(10) 2_556 .
O9 W2 O8 101.6(5) . 2_556
O2 W2 O8 87.6(5) 2_556 2_556
O2 W2 O8 87.6(6) . 2_556
O9 W2 O8 101.6(5) . .
O2 W2 O8 87.6(6) 2_556 .
O2 W2 O8 87.6(5) . .
O8 W2 O8 156.9(11) 2_556 .
O9 W2 O7' 160.1(4) . 2_556
O2 W2 O7' 65.5(6) 2_556 2_556
O2 W2 O7' 91.4(7) . 2_556
O8 W2 O7' 63.9(7) 2_556 2_556
O8 W2 O7' 93.6(7) . 2_556
O9 W2 O7' 160.1(4) . .
O2 W2 O7' 91.4(7) 2_556 .
O2 W2 O7' 65.5(6) . .
O8 W2 O7' 93.6(7) 2_556 .
O8 W2 O7' 63.9(7) . .
O7' W2 O7' 39.9(9) 2_556 .
O12 W3 O10 103.3(7) . .
O12 W3 O11 101.7(9) . .
O10 W3 O11 89.4(6) . .
O12 W3 O8 102.4(7) . .
O10 W3 O8 88.0(6) . .
O11 W3 O8 155.8(9) . .
O12 W3 O3 100.4(7) . .
O10 W3 O3 156.3(7) . .
O11 W3 O3 86.4(7) . .
O8 W3 O3 86.3(5) . .
O12 W3 O7 161.5(7) . .
O10 W3 O7 68.0(8) . .
O11 W3 O7 63.0(8) . .
O8 W3 O7 93.8(7) . .
O3 W3 O7 89.4(8) . .
O12 W3 O7' 157.8(7) . .
O10 W3 O7' 93.0(7) . .
O11 W3 O7' 93.5(8) . .
O8 W3 O7' 62.6(7) . .
O3 W3 O7' 64.0(6) . .
O7 W3 O7' 40.4(7) . .
O5 W4 O5 89.5(8) 5_556 2_556
O5 W4 O10 158.4(7) 5_556 .
O5 W4 O10 87.3(6) 2_556 .
O5 W4 O10 87.3(6) 5_556 6
O5 W4 O10 158.4(7) 2_556 6
O10 W4 O10 87.9(7) . 6
O5 W4 O13 101.9(5) 5_556 .
O5 W4 O13 101.9(5) 2_556 .
O10 W4 O13 99.6(4) . .
O10 W4 O13 99.6(4) 6 .
O5 W4 O6 63.8(6) 5_556 5_556
O5 W4 O6 63.8(6) 2_556 5_556
O10 W4 O6 95.8(6) . 5_556
O10 W4 O6 95.8(6) 6 5_556
O13 W4 O6 158.6(6) . 5_556
N1 C1 C1 121.6(9) . 6_565
N1 C1 H1 119.2 . .
C1 C1 H1 119.2 6_565 .
N1 C2 C3 120.9(14) . .
N1 C2 C2 120.5(9) . 6_565
C3 C2 C2 118.6(9) . 6_565
C4 C3 C2 120.4(17) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C4 121.0(12) . 6_565
C3 C4 H4 119.5 . .
C4 C4 H4 119.5 6_565 .
N2 C5 C5 122.9(12) . 6
N2 C5 H5 118.6 . .
C5 C5 H5 118.6 6 .
N2 C6 C7 120.5(15) . .
N2 C6 C6 120.3(9) . 6
C7 C6 C6 119.1(11) . 6
C8 C7 C6 121.1(17) . .
C8 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
C7 C8 C8 119.7(12) . 6
C7 C8 H8 120.2 . .
C8 C8 H8 120.2 6 .
N1 Cu1 N2 175.0(6) . .
N1 Cu1 O1 101.7(5) . .
N2 Cu1 O1 82.9(5) . .
C1 N1 C2 117.9(14) . .
C1 N1 Cu1 120.5(11) . .
C2 N1 Cu1 121.3(11) . .
C5 N2 C6 116.7(16) . .
C5 N2 Cu1 122.8(14) . .
C6 N2 Cu1 120.0(12) . .
W1 O1 Cu1 137.0(6) . .
W1 O2 W2 140.5(8) . .
W1 O3 W3 141.3(8) . .
W1 O4 W1 139.1(13) 6 .
W1 O5 Cu2 136.3(9) . 5_556
W1 O5 W4 136.3(9) . 5_556
Cu2 O5 W4 0.00(13) 5_556 5_556
P1 O6 W1 122.2(8) . .
P1 O6 W1 122.2(8) . 6
W1 O6 W1 95.5(8) . 6
P1 O6 Cu2 120.9(12) . 5_556
W1 O6 Cu2 94.5(7) . 5_556
W1 O6 Cu2 94.5(7) 6 5_556
P1 O6 W4 120.9(12) . 5_556
W1 O6 W4 94.5(7) . 5_556
W1 O6 W4 94.5(7) 6 5_556
Cu2 O6 W4 0.00(7) 5_556 5_556
P1 O7 O7' 56.3(10) . 6
P1 O7 O7' 56.3(10) . .
O7' O7 O7' 97.5(19) 6 .
P1 O7 W3 127.2(8) . .
O7' O7 W3 139.6(15) 6 .
O7' O7 W3 70.9(8) . .
P1 O7 W3 127.2(8) . 6
O7' O7 W3 70.9(8) 6 6
O7' O7 W3 139.6(15) . 6
W3 O7 W3 92.7(8) . 6
W3 O8 W2 139.4(9) . .
W3 O10 W4 137.6(8) . .
W3 O11 W3 139.6(14) 6 .
Cu2 O13 W4 0.00(8) 5_557 5_557
Cu2 O13 W4 180 5_557 .
W4 O13 W4 180 5_557 .
P1 O7' O7' 57.1(7) . 2_556
P1 O7' O7 55.4(10) . .
O7' O7' O7 96.7(14) 2_556 .
P1 O7' W2 127.2(10) . .
O7' O7' W2 70.1(4) 2_556 .
O7 O7' W2 138.3(13) . .
P1 O7' W3 124.1(10) . .
O7' O7' W3 136.6(16) 2_556 .
O7 O7' W3 68.7(10) . .
W2 O7' W3 93.5(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O7 1.50(3) 5_556
P1 O7 1.50(3) .
P1 O7' 1.517(19) 5_556
P1 O7' 1.517(19) 2_556
P1 O7' 1.517(19) .
P1 O7' 1.517(19) 6
P1 O6 1.66(2) 5_556
P1 O6 1.66(2) .
W1 O1 1.699(11) .
W1 O5 1.863(13) .
W1 O4 1.886(8) .
W1 O2 1.890(14) .
W1 O3 1.904(15) .
W1 O6 2.387(16) .
W2 O9 1.668(17) .
W2 O2 1.896(13) 2_556
W2 O2 1.896(13) .
W2 O8 1.898(13) 2_556
W2 O8 1.898(13) .
W2 O7' 2.415(18) 2_556
W2 O7' 2.415(18) .
W3 O12 1.677(11) .
W3 O10 1.854(12) .
W3 O11 1.880(8) .
W3 O8 1.899(13) .
W3 O3 1.930(13) .
W3 O7 2.437(17) .
W3 O7' 2.472(19) .
W4 O5 1.925(14) 5_556
W4 O5 1.925(14) 2_556
W4 O10 1.931(13) .
W4 O10 1.931(13) 6
W4 O13 2.0355(15) .
W4 O6 2.40(2) 5_556
C1 N1 1.33(2) .
C1 C1 1.42(3) 6_565
C1 H1 0.9500 .
C2 N1 1.35(2) .
C2 C3 1.43(2) .
C2 C2 1.43(3) 6_565
C3 C4 1.33(3) .
C3 H3 0.9500 .
C4 C4 1.43(4) 6_565
C4 H4 0.9500 .
C5 N2 1.29(3) .
C5 C5 1.38(4) 6
C5 H5 0.9500 .
C6 N2 1.35(2) .
C6 C7 1.39(3) .
C6 C6 1.42(3) 6
C7 C8 1.36(3) .
C7 H7 0.9500 .
C8 C8 1.43(5) 6
C8 H8 0.9500 .
Cu1 N1 1.915(13) .
Cu1 N2 1.921(14) .
Cu1 O1 2.413(11) .
O4 W1 1.886(8) 6
O5 Cu2 1.925(14) 5_556
O5 W4 1.925(14) 5_556
O6 W1 2.387(16) 6
O6 Cu2 2.40(2) 5_556
O6 W4 2.40(2) 5_556
O7 O7' 1.69(3) 6
O7 O7' 1.69(3) .
O7 W3 2.437(17) 6
O11 W3 1.880(8) 6
O13 Cu2 2.0355(15) 5_557
O13 W4 2.0355(15) 5_557
O7' O7' 1.65(4) 2_556
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C2 C3 C4 -179.9(18) . .
C2 C2 C3 C4 1(2) 6_565 .
C2 C3 C4 C4 -1(2) . 6_565
N2 C6 C7 C8 176.2(17) . .
C6 C6 C7 C8 -4(2) 6 .
C6 C7 C8 C8 4(2) . 6
C1 C1 N1 C2 -0.1(17) 6_565 .
C1 C1 N1 Cu1 173.5(5) 6_565 .
C3 C2 N1 C1 -179.4(15) . .
C2 C2 N1 C1 0.1(17) 6_565 .
C3 C2 N1 Cu1 7(2) . .
C2 C2 N1 Cu1 -173.5(5) 6_565 .
N2 Cu1 N1 C1 -161(7) . .
O1 Cu1 N1 C1 43.4(13) . .
N2 Cu1 N1 C2 13(8) . .
O1 Cu1 N1 C2 -143.2(12) . .
C5 C5 N2 C6 2.1(19) 6 .
C5 C5 N2 Cu1 -170.5(5) 6 .
C7 C6 N2 C5 178.2(17) . .
C6 C6 N2 C5 -2.0(18) 6 .
C7 C6 N2 Cu1 -9(2) . .
C6 C6 N2 Cu1 170.8(5) 6 .
N1 Cu1 N2 C5 -49(8) . .
O1 Cu1 N2 C5 107.7(15) . .
N1 Cu1 N2 C6 139(7) . .
O1 Cu1 N2 C6 -64.6(12) . .
O5 W1 O1 Cu1 -7.9(10) . .
O4 W1 O1 Cu1 85.7(11) . .
O2 W1 O1 Cu1 -98.0(9) . .
O3 W1 O1 Cu1 174.3(9) . .
O6 W1 O1 Cu1 41(2) . .
N1 Cu1 O1 W1 117.9(10) . .
N2 Cu1 O1 W1 -60.0(10) . .
O1 W1 O2 W2 -153.3(14) . .
O5 W1 O2 W2 103.7(15) . .
O4 W1 O2 W2 18(3) . .
O3 W1 O2 W2 -53.8(15) . .
O6 W1 O2 W2 39.1(15) . .
O9 W2 O2 W1 156.5(13) . .
O2 W2 O2 W1 -23.5(13) 2_556 .
O8 W2 O2 W1 -102.2(15) 2_556 .
O8 W2 O2 W1 55.1(15) . .
O7' W2 O2 W1 -38.4(15) 2_556 .
O7' W2 O2 W1 -7.1(13) . .
O1 W1 O3 W3 151.9(14) . .
O5 W1 O3 W3 -23(3) . .
O4 W1 O3 W3 -103.8(16) . .
O2 W1 O3 W3 52.8(14) . .
O6 W1 O3 W3 -41.9(15) . .
O12 W3 O3 W1 -155.1(14) . .
O10 W3 O3 W1 23(2) . .
O11 W3 O3 W1 103.7(16) . .
O8 W3 O3 W1 -53.2(15) . .
O7 W3 O3 W1 40.7(15) . .
O7' W3 O3 W1 8.0(13) . .
O1 W1 O4 W1 -154.2(18) . 6
O5 W1 O4 W1 -51(2) . 6
O2 W1 O4 W1 35(3) . 6
O3 W1 O4 W1 106(2) . 6
O6 W1 O4 W1 10.7(17) . 6
O1 W1 O5 Cu2 157.3(12) . 5_556
O4 W1 O5 Cu2 52.1(15) . 5_556
O2 W1 O5 Cu2 -103.3(13) . 5_556
O3 W1 O5 Cu2 -28(2) . 5_556
O6 W1 O5 Cu2 -6.9(11) . 5_556
O1 W1 O5 W4 157.3(12) . 5_556
O4 W1 O5 W4 52.1(15) . 5_556
O2 W1 O5 W4 -103.3(13) . 5_556
O3 W1 O5 W4 -28(2) . 5_556
O6 W1 O5 W4 -6.9(11) . 5_556
O7 P1 O6 W1 119.0(10) 5_556 .
O7 P1 O6 W1 -61.0(10) . .
O7' P1 O6 W1 -179.9(11) 5_556 .
O7' P1 O6 W1 57.9(15) 2_556 .
O7' P1 O6 W1 0.1(11) . .
O7' P1 O6 W1 -122.1(15) 6 .
O6 P1 O6 W1 119.0(10) 5_556 .
O7 P1 O6 W1 -119.0(10) 5_556 6
O7 P1 O6 W1 61.0(10) . 6
O7' P1 O6 W1 -57.9(15) 5_556 6
O7' P1 O6 W1 179.9(11) 2_556 6
O7' P1 O6 W1 122.1(15) . 6
O7' P1 O6 W1 -0.1(11) 6 6
O6 P1 O6 W1 -119(3) 5_556 6
O7 P1 O6 Cu2 0.000(1) 5_556 5_556
O7 P1 O6 Cu2 180 . 5_556
O7' P1 O6 Cu2 61.1(7) 5_556 5_556
O7' P1 O6 Cu2 -61.1(7) 2_556 5_556
O7' P1 O6 Cu2 -118.9(7) . 5_556
O7' P1 O6 Cu2 118.9(7) 6 5_556
O6 P1 O6 Cu2 0.0(19) 5_556 5_556
O7 P1 O6 W4 0.000(1) 5_556 5_556
O7 P1 O6 W4 180 . 5_556
O7' P1 O6 W4 61.1(7) 5_556 5_556
O7' P1 O6 W4 -61.1(7) 2_556 5_556
O7' P1 O6 W4 -118.9(7) . 5_556
O7' P1 O6 W4 118.9(7) 6 5_556
O6 P1 O6 W4 0.0(19) 5_556 5_556
O1 W1 O6 P1 178.4(12) . .
O5 W1 O6 P1 -127.4(14) . .
O4 W1 O6 P1 128.3(16) . .
O2 W1 O6 P1 -41.9(13) . .
O3 W1 O6 P1 44.4(12) . .
O1 W1 O6 W1 45(2) . 6
O5 W1 O6 W1 98.8(9) . 6
O4 W1 O6 W1 -5.6(9) . 6
O2 W1 O6 W1 -175.8(7) . 6
O3 W1 O6 W1 -89.4(8) . 6
O1 W1 O6 Cu2 -50(2) . 5_556
O5 W1 O6 Cu2 3.8(6) . 5_556
O4 W1 O6 Cu2 -100.5(10) . 5_556
O2 W1 O6 Cu2 89.3(6) . 5_556
O3 W1 O6 Cu2 175.6(6) . 5_556
O1 W1 O6 W4 -50(2) . 5_556
O5 W1 O6 W4 3.8(6) . 5_556
O4 W1 O6 W4 -100.5(10) . 5_556
O2 W1 O6 W4 89.3(6) . 5_556
O3 W1 O6 W4 175.6(6) . 5_556
O7 P1 O7 O7' 115(3) 5_556 6
O7' P1 O7 O7' 50.7(16) 5_556 6
O7' P1 O7 O7' 180 2_556 6
O7' P1 O7 O7' -129.3(16) . 6
O6 P1 O7 O7' 115.3(8) 5_556 6
O6 P1 O7 O7' -64.7(8) . 6
O7 P1 O7 O7' -115(3) 5_556 .
O7' P1 O7 O7' 180 5_556 .
O7' P1 O7 O7' -50.7(16) 2_556 .
O7' P1 O7 O7' 129.3(16) 6 .
O6 P1 O7 O7' -115.3(8) 5_556 .
O6 P1 O7 O7' 64.7(8) . .
O7 P1 O7 W3 -115(2) 5_556 .
O7' P1 O7 W3 -179.4(13) 5_556 .
O7' P1 O7 W3 -50.0(19) 2_556 .
O7' P1 O7 W3 0.6(13) . .
O7' P1 O7 W3 130.0(19) 6 .
O6 P1 O7 W3 -114.7(14) 5_556 .
O6 P1 O7 W3 65.3(14) . .
O7 P1 O7 W3 115(4) 5_556 6
O7' P1 O7 W3 50.0(19) 5_556 6
O7' P1 O7 W3 179.4(13) 2_556 6
O7' P1 O7 W3 -130.0(19) . 6
O7' P1 O7 W3 -0.6(13) 6 6
O6 P1 O7 W3 114.7(14) 5_556 6
O6 P1 O7 W3 -65.3(14) . 6
O12 W3 O7 P1 -171.6(15) . .
O10 W3 O7 P1 123.5(17) . .
O11 W3 O7 P1 -135.4(19) . .
O8 W3 O7 P1 37.2(16) . .
O3 W3 O7 P1 -49.1(16) . .
O7' W3 O7 P1 -0.6(11) . .
O12 W3 O7 O7' -92(3) . 6
O10 W3 O7 O7' -157(2) . 6
O11 W3 O7 O7' -56.0(19) . 6
O8 W3 O7 O7' 116.6(19) . 6
O3 W3 O7 O7' 30(2) . 6
O7' W3 O7 O7' 79(2) . 6
O12 W3 O7 O7' -171.0(19) . .
O10 W3 O7 O7' 124.1(11) . .
O11 W3 O7 O7' -134.8(13) . .
O8 W3 O7 O7' 37.8(10) . .
O3 W3 O7 O7' -48.5(10) . .
O12 W3 O7 W3 -29(3) . 6
O10 W3 O7 W3 -93.8(8) . 6
O11 W3 O7 W3 7.3(7) . 6
O8 W3 O7 W3 179.9(7) . 6
O3 W3 O7 W3 93.7(8) . 6
O7' W3 O7 W3 142.2(14) . 6
O12 W3 O8 W2 153.4(12) . .
O10 W3 O8 W2 -103.4(12) . .
O11 W3 O8 W2 -19(2) . .
O3 W3 O8 W2 53.5(12) . .
O7 W3 O8 W2 -35.6(13) . .
O7' W3 O8 W2 -9.1(10) . .
O9 W2 O8 W3 -156.4(10) . .
O2 W2 O8 W3 101.9(12) 2_556 .
O2 W2 O8 W3 -54.6(12) . .
O8 W2 O8 W3 23.6(10) 2_556 .
O7' W2 O8 W3 36.6(12) 2_556 .
O7' W2 O8 W3 9.2(10) . .
O12 W3 O10 W4 -154.7(12) . .
O11 W3 O10 W4 -52.9(13) . .
O8 W3 O10 W4 103.0(12) . .
O3 W3 O10 W4 27(2) . .
O7 W3 O10 W4 8.1(11) . .
O7' W3 O10 W4 40.6(12) . .
O5 W4 O10 W3 -23(2) 5_556 .
O5 W4 O10 W3 -104.7(12) 2_556 .
O10 W4 O10 W3 54.3(15) 6 .
O13 W4 O10 W3 153.7(11) . .
O6 W4 O10 W3 -41.3(12) 5_556 .
O12 W3 O11 W3 154.2(16) . 6
O10 W3 O11 W3 50.7(16) . 6
O8 W3 O11 W3 -33(3) . 6
O3 W3 O11 W3 -105.9(16) . 6
O7 W3 O11 W3 -14.8(15) . 6
O7' W3 O11 W3 -42.2(16) . 6
O5 W4 O13 Cu2 134(9) 5_556 5_557
O5 W4 O13 Cu2 -134(9) 2_556 5_557
O10 W4 O13 Cu2 -45(9) . 5_557
O10 W4 O13 Cu2 45(9) 6 5_557
O6 W4 O13 Cu2 180 5_556 5_557
O5 W4 O13 W4 134(9) 5_556 5_557
O5 W4 O13 W4 -134(9) 2_556 5_557
O10 W4 O13 W4 -45(9) . 5_557
O10 W4 O13 W4 45(9) 6 5_557
O6 W4 O13 W4 180 5_556 5_557
O7 P1 O7' O7' 52.0(16) 5_556 2_556
O7 P1 O7' O7' -128.0(16) . 2_556
O7' P1 O7' O7' 153(11) 5_556 2_556
O7' P1 O7' O7' 180 . 2_556
O6 P1 O7' O7' -62.7(14) 5_556 2_556
O6 P1 O7' O7' 117.3(14) . 2_556
O7 P1 O7' O7 180 5_556 .
O7' P1 O7' O7 -79(12) 5_556 .
O7' P1 O7' O7 128.0(16) 2_556 .
O7' P1 O7' O7 -52.0(16) 6 .
O6 P1 O7' O7 65.3(13) 5_556 .
O6 P1 O7' O7 -114.7(13) . .
O7 P1 O7' W2 52.0(16) 5_556 .
O7 P1 O7' W2 -128.0(16) . .
O7' P1 O7' W2 153.3(15) 5_556 .
O7' P1 O7' W2 0.000(1) 2_556 .
O7' P1 O7' W2 180 6 .
O6 P1 O7' W2 -62.7(14) 5_556 .
O6 P1 O7' W2 117.3(14) . .
O7 P1 O7' W3 179.4(12) 5_556 .
O7 P1 O7' W3 -0.6(12) . .
O7' P1 O7' W3 -79.3(10) 5_556 .
O7' P1 O7' W3 127.4(19) 2_556 .
O7' P1 O7' W3 -52.6(19) 6 .
O6 P1 O7' W3 64.7(13) 5_556 .
O6 P1 O7' W3 -115.3(13) . .
O7' O7 O7' P1 40.5(12) 6 .
W3 O7 O7' P1 -179.5(11) . .
W3 O7 O7' P1 109.7(19) 6 .
P1 O7 O7' O7' 41.8(10) . 2_556
O7' O7 O7' O7' 82.3(17) 6 2_556
W3 O7 O7' O7' -137.7(12) . 2_556
W3 O7 O7' O7' 151.5(17) 6 2_556
P1 O7 O7' W2 109.2(17) . .
O7' O7 O7' W2 149.7(10) 6 .
W3 O7 O7' W2 -70.2(17) . .
W3 O7 O7' W2 -141.1(14) 6 .
P1 O7 O7' W3 179.5(11) . .
O7' O7 O7' W3 -140.1(13) 6 .
W3 O7 O7' W3 -70.9(18) 6 .
O9 W2 O7' P1 180 . .
O2 W2 O7' P1 47.5(13) 2_556 .
O2 W2 O7' P1 -125.9(15) . .
O8 W2 O7' P1 -40.2(13) 2_556 .
O8 W2 O7' P1 134.2(15) . .
O7' W2 O7' P1 0.000(1) 2_556 .
O9 W2 O7' O7' 180 . 2_556
O2 W2 O7' O7' 47.5(13) 2_556 2_556
O2 W2 O7' O7' -125.9(15) . 2_556
O8 W2 O7' O7' -40.2(13) 2_556 2_556
O8 W2 O7' O7' 134.2(15) . 2_556
O9 W2 O7' O7 103(2) . .
O2 W2 O7' O7 -29.8(19) 2_556 .
O2 W2 O7' O7 157(2) . .
O8 W2 O7' O7 -117.5(19) 2_556 .
O8 W2 O7' O7 56.9(18) . .
O7' W2 O7' O7 -77(2) 2_556 .
O9 W2 O7' W3 41.2(16) . .
O2 W2 O7' W3 -91.3(6) 2_556 .
O2 W2 O7' W3 95.3(7) . .
O8 W2 O7' W3 -178.9(6) 2_556 .
O8 W2 O7' W3 -4.6(5) . .
O7' W2 O7' W3 -138.8(16) 2_556 .
O12 W3 O7' P1 173.0(12) . .
O10 W3 O7' P1 -49.7(12) . .
O11 W3 O7' P1 39.8(13) . .
O8 W3 O7' P1 -136.0(13) . .
O3 W3 O7' P1 124.1(13) . .
O7 W3 O7' P1 0.5(10) . .
O12 W3 O7' O7' -110.8(18) . 2_556
O10 W3 O7' O7' 26.5(9) . 2_556
O11 W3 O7' O7' 116.1(9) . 2_556
O8 W3 O7' O7' -59.8(8) . 2_556
O3 W3 O7' O7' -159.6(11) . 2_556
O7 W3 O7' O7' 76.8(14) . 2_556
O12 W3 O7' O7 172.5(15) . .
O10 W3 O7' O7 -50.3(11) . .
O11 W3 O7' O7 39.3(11) . .
O8 W3 O7' O7 -136.5(12) . .
O3 W3 O7' O7 123.6(12) . .
O12 W3 O7' W2 -46.4(18) . .
O10 W3 O7' W2 90.9(6) . .
O11 W3 O7' W2 -179.6(7) . .
O8 W3 O7' W2 4.6(5) . .
O3 W3 O7' W2 -95.2(7) . .
O7 W3 O7' W2 141.1(12) . .
