#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:59:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180406 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/75/7207546.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_7207546
loop_
_publ_author_name
'Zhao, Junwei'
'Shi, Dongying'
'Chen, Lijuan'
'Cai, Xiaomeng'
'Wang, Zhiqiao'
'Ma, Pengtao'
'Wang, Jingping'
'Niu, Jingyang'
_publ_section_title
;
 Two organic--inorganic hybrid 1-D and 3-D polyoxotungstates constructed
 from hexa-CuII substituted sandwich-type arsenotungstate units
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2797
_journal_paper_doi               10.1039/c2ce06298d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C24 H92 As2 Cu9 N16 O74 W18'
_chemical_formula_weight         5820.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 113.405(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.502(2)
_cell_length_b                   31.969(5)
_cell_length_c                   12.229(2)
_cell_measurement_reflns_used    1588
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.62
_cell_measurement_theta_min      2.29
_cell_volume                     4844.3(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24268
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    23.983
_exptl_absorpt_correction_T_max  0.1141
_exptl_absorpt_correction_T_min  0.0313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    3.990
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             5198
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.276
_refine_diff_density_min         -2.835
_refine_diff_density_rms         0.350
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         8473
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0432
_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)+(0.0566P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                6894
_reflns_number_total             8473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06298d.txt
_cod_data_source_block           2
_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 '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.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' 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        4844.3(14)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7207546
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.71890(5) 0.341239(18) 0.86688(5) 0.01919(15) Uani 1 1 d .
W2 W 0.56711(5) 0.312510(18) 1.05530(5) 0.01879(15) Uani 1 1 d .
W3 W 0.83622(4) 0.363814(19) 1.19241(5) 0.02081(15) Uani 1 1 d .
W4 W 0.85916(4) 0.465304(19) 1.11809(5) 0.01826(15) Uani 1 1 d .
W5 W 0.74023(4) 0.441869(18) 0.78887(5) 0.01708(14) Uani 1 1 d .
W6 W 0.49355(4) 0.395697(18) 0.68026(5) 0.01767(15) Uani 1 1 d .
W7 W 0.34786(4) 0.370642(18) 0.87425(5) 0.01686(15) Uani 1 1 d .
W8 W 0.46282(4) 0.390469(18) 1.17343(5) 0.01596(14) Uani 1 1 d .
W9 W 0.72760(4) 0.443599(18) 1.30113(5) 0.01758(15) Uani 1 1 d .
As1 As 0.59901(10) 0.42317(4) 0.98678(12) 0.0152(3) Uani 1 1 d .
Cu1 Cu 0.54581(19) 0.20941(7) 0.8750(2) 0.0431(6) Uani 1 1 d .
Cu2 Cu 1.0000 0.5000 1.5000 0.0348(7) Uani 1 2 d S
Cu3 Cu 0.75718(14) 0.53419(6) 0.91220(16) 0.0242(4) Uani 1 1 d .
Cu4 Cu 0.51369(12) 0.50272(5) 0.77078(14) 0.0162(4) Uani 1 1 d .
Cu5 Cu 0.38369(13) 0.47894(5) 0.93599(15) 0.0171(4) Uani 1 1 d .
O1 O 0.7785(9) 0.2973(3) 0.8389(10) 0.034(3) Uani 1 1 d .
O1W O 0.4950(9) 0.5333(4) 0.5912(9) 0.036(3) Uani 1 1 d .
O2W O 0.3059(9) 0.4726(4) 0.4616(9) 0.045(3) Uani 1 1 d .
O3W O 0.979(2) 0.2447(9) 0.349(3) 0.068 Uiso 0.50 1 d P
O4W O 0.220(2) 0.2409(9) 0.390(3) 0.070 Uiso 0.50 1 d P
O2 O 0.8079(7) 0.3548(3) 1.0263(9) 0.022(2) Uani 1 1 d .
O3 O 0.5931(8) 0.3468(3) 0.7233(8) 0.023(2) Uani 1 1 d .
O4 O 0.6265(7) 0.4065(3) 0.8707(8) 0.019(2) Uani 1 1 d .
O5 O 0.7866(7) 0.3838(3) 0.8173(8) 0.020(2) Uani 1 1 d .
O6 O 0.6243(7) 0.3174(3) 0.9353(8) 0.018(2) Uani 1 1 d .
O7 O 0.5765(8) 0.2596(3) 1.0793(9) 0.024(2) Uani 1 1 d .
O8 O 0.4286(8) 0.3170(3) 0.9342(8) 0.023(2) Uani 1 1 d .
O9 O 0.5223(7) 0.3868(3) 1.0146(7) 0.014(2) Uani 1 1 d .
O10 O 0.5171(7) 0.3317(3) 1.1710(8) 0.019(2) Uani 1 1 d U
O11 O 0.7084(7) 0.3325(3) 1.1615(8) 0.023(2) Uani 1 1 d .
O12 O 0.9357(8) 0.3293(3) 1.2657(8) 0.026(2) Uani 1 1 d .
O13 O 0.8168(7) 0.3924(3) 1.3170(8) 0.019(2) Uani 1 1 d .
O14 O 0.7154(7) 0.4244(3) 1.1084(7) 0.014(2) Uani 1 1 d U
O15 O 0.9197(7) 0.4128(3) 1.1814(8) 0.020(2) Uani 1 1 d .
O16 O 0.9757(7) 0.4943(3) 1.1554(8) 0.027(2) Uani 1 1 d .
O17 O 0.8399(7) 0.4716(3) 1.2716(8) 0.019(2) Uani 1 1 d .
O18 O 0.7508(7) 0.5063(3) 1.0544(8) 0.017(2) Uani 1 1 d U
O19 O 0.8334(7) 0.4492(3) 0.9614(8) 0.022(2) Uani 1 1 d .
O20 O 0.8220(8) 0.4616(3) 0.7232(9) 0.032(3) Uani 1 1 d .
O21 O 0.6671(7) 0.4894(3) 0.8076(9) 0.023(2) Uani 1 1 d .
O22 O 0.6200(7) 0.4224(3) 0.6598(8) 0.020(2) Uani 1 1 d .
O23 O 0.4180(8) 0.3832(3) 0.5355(9) 0.026(2) Uani 1 1 d .
O24 O 0.4536(7) 0.4486(3) 0.6953(8) 0.020(2) Uani 1 1 d .
O25 O 0.4166(7) 0.3700(3) 0.7593(8) 0.019(2) Uani 1 1 d .
O26 O 0.2225(8) 0.3506(3) 0.7933(9) 0.028(3) Uani 1 1 d .
O27 O 0.3290(7) 0.4261(3) 0.8593(8) 0.024(2) Uani 1 1 d .
O28 O 0.3429(7) 0.3718(3) 1.0315(8) 0.023(2) Uani 1 1 d .
O29 O 0.4132(8) 0.3824(3) 1.2803(8) 0.025(2) Uani 1 1 d .
O30 O 0.4260(7) 0.4453(3) 1.1336(8) 0.016(2) Uani 1 1 d .
O31 O 0.6099(7) 0.4049(3) 1.2649(8) 0.021(2) Uani 1 1 d .
O32 O 0.6281(7) 0.4838(3) 1.2282(8) 0.017(2) Uani 1 1 d U
O33 O 0.7630(8) 0.4526(3) 1.4498(8) 0.024(2) Uani 1 1 d .
O34 O 0.5382(7) 0.4708(3) 0.9595(8) 0.018(2) Uani 1 1 d .
N1 N 0.3994(15) 0.1994(6) 0.8731(17) 0.073(6) Uani 1 1 d .
H1A H 0.3875 0.1717 0.8724 0.088 Uiso 1 1 calc R
H1B H 0.3963 0.2100 0.9398 0.088 Uiso 1 1 calc R
N2 N 0.4742(12) 0.2553(4) 0.7548(14) 0.045(4) Uani 1 1 d .
H2A H 0.4938 0.2805 0.7893 0.055 Uiso 1 1 calc R
H2B H 0.4951 0.2535 0.6936 0.055 Uiso 1 1 calc R
N3 N 0.6157(14) 0.1618(5) 0.9899(13) 0.054(5) Uani 1 1 d .
H3A H 0.6038 0.1654 1.0566 0.064 Uiso 1 1 calc R
H3B H 0.5849 0.1374 0.9564 0.064 Uiso 1 1 calc R
N4 N 0.6956(12) 0.2187(5) 0.8901(14) 0.055(5) Uani 1 1 d .
H4A H 0.7067 0.2050 0.8316 0.066 Uiso 1 1 calc R
H4B H 0.7068 0.2461 0.8833 0.066 Uiso 1 1 calc R
N5 N 1.0096(11) 0.5425(4) 1.3837(12) 0.040(4) Uani 1 1 d .
H5A H 1.0785 0.5450 1.3917 0.049 Uiso 1 1 calc R
H5B H 0.9696 0.5341 1.3088 0.049 Uiso 1 1 calc R
N6 N 0.9204(11) 0.5457(5) 1.5467(12) 0.042(4) Uani 1 1 d .
H6A H 0.8618 0.5348 1.5537 0.050 Uiso 1 1 calc R
H6B H 0.9636 0.5564 1.6179 0.050 Uiso 1 1 calc R
N7 N 0.8032(11) 0.5590(5) 0.7899(11) 0.043(4) Uani 1 1 d .
H7A H 0.8536 0.5427 0.7806 0.052 Uiso 1 1 calc R
H7B H 0.7463 0.5607 0.7194 0.052 Uiso 1 1 calc R
N8 N 0.8534(10) 0.5771(4) 1.0155(11) 0.032(3) Uani 1 1 d .
H8A H 0.8135 0.5950 1.0378 0.038 Uiso 1 1 calc R
H8B H 0.9002 0.5646 1.0818 0.038 Uiso 1 1 calc R
C1 C 0.3146(18) 0.2188(7) 0.768(2) 0.072 Uiso 1 1 d D
H1C H 0.2784 0.1972 0.7100 0.086 Uiso 1 1 calc R
H1D H 0.2615 0.2319 0.7917 0.086 Uiso 1 1 calc R
C2 C 0.3587(16) 0.2504(6) 0.7119(17) 0.062 Uiso 1 1 d D
H2C H 0.3468 0.2744 0.7551 0.074 Uiso 1 1 calc R
C3 C 0.2870(16) 0.2650(7) 0.5923(17) 0.063 Uiso 1 1 d D
H3C H 0.3260 0.2836 0.5622 0.094 Uiso 1 1 calc R
H3D H 0.2265 0.2795 0.5970 0.094 Uiso 1 1 calc R
H3E H 0.2617 0.2414 0.5399 0.094 Uiso 1 1 calc R
C4 C 0.7330(18) 0.1595(7) 1.021(2) 0.071(7) Uani 1 1 d .
H4C H 0.7476 0.1405 0.9677 0.085 Uiso 1 1 calc R
H4D H 0.7695 0.1491 1.1019 0.085 Uiso 1 1 calc R
C5 C 0.7737(18) 0.2026(8) 1.011(2) 0.069(7) Uani 1 1 d .
H5C H 0.7647 0.2201 1.0726 0.083 Uiso 1 1 calc R
C6 C 0.8909(18) 0.2059(11) 1.027(2) 0.115(12) Uani 1 1 d .
H6C H 0.9368 0.1955 1.1044 0.172 Uiso 1 1 calc R
H6D H 0.9083 0.2346 1.0203 0.172 Uiso 1 1 calc R
H6E H 0.9017 0.1897 0.9669 0.172 Uiso 1 1 calc R
C7 C 0.9694(16) 0.5838(6) 1.406(2) 0.060(6) Uani 1 1 d .
H7C H 1.0297 0.6000 1.4601 0.072 Uiso 1 1 calc R
H7D H 0.9374 0.5990 1.3318 0.072 Uiso 1 1 calc R
C8 C 0.8878(19) 0.5787(7) 1.4590(18) 0.063(6) Uani 1 1 d .
H8C H 0.8232 0.5680 1.3939 0.075 Uiso 1 1 calc R
C9 C 0.8505(14) 0.6187(6) 1.5012(18) 0.055(6) Uani 1 1 d .
H9A H 0.7984 0.6117 1.5334 0.083 Uiso 1 1 calc R
H9B H 0.8185 0.6374 1.4350 0.083 Uiso 1 1 calc R
H9C H 0.9115 0.6321 1.5616 0.083 Uiso 1 1 calc R
C10 C 0.8470(13) 0.6004(5) 0.8285(16) 0.039(5) Uani 1 1 d .
H10A H 0.7885 0.6204 0.8088 0.047 Uiso 1 1 calc R
H10B H 0.8921 0.6085 0.7871 0.047 Uiso 1 1 calc R
C11 C 0.9137(13) 0.6007(5) 0.9631(14) 0.032(4) Uani 1 1 d .
H11A H 0.9806 0.5853 0.9777 0.038 Uiso 1 1 calc R
C12 C 0.9453(15) 0.6442(6) 1.0170(17) 0.052(5) Uani 1 1 d .
H12D H 0.9867 0.6417 1.1012 0.078 Uiso 1 1 calc R
H12A H 0.8814 0.6602 1.0030 0.078 Uiso 1 1 calc R
H12B H 0.9879 0.6579 0.9808 0.078 Uiso 1 1 calc 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 0.0000 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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
O1 W1 O5 101.7(5) . .
O1 W1 O2 103.7(5) . .
O5 W1 O2 88.6(4) . .
O1 W1 O3 102.1(5) . .
O5 W1 O3 90.3(4) . .
O2 W1 O3 153.9(4) . .
O1 W1 O6 101.8(5) . .
O5 W1 O6 156.5(4) . .
O2 W1 O6 84.4(4) . .
O3 W1 O6 86.3(4) . .
O1 W1 O4 170.2(4) . .
O5 W1 O4 72.8(3) . .
O2 W1 O4 84.5(3) . .
O3 W1 O4 70.3(4) . .
O6 W1 O4 84.2(3) . .
O7 W2 O8 101.2(4) . .
O7 W2 O10 102.4(4) . .
O8 W2 O10 91.4(4) . .
O7 W2 O6 100.8(4) . .
O8 W2 O6 88.2(4) . .
O10 W2 O6 156.4(4) . .
O7 W2 O11 103.0(4) . .
O8 W2 O11 155.6(4) . .
O10 W2 O11 86.6(4) . .
O6 W2 O11 84.1(4) . .
O7 W2 O9 170.6(4) . .
O8 W2 O9 71.2(3) . .
O10 W2 O9 72.9(3) . .
O6 W2 O9 84.7(3) . .
O11 W2 O9 85.1(3) . .
O12 W3 O13 102.9(4) . .
O12 W3 O11 103.2(5) . .
O13 W3 O11 90.5(4) . .
O12 W3 O2 104.1(4) . .
O13 W3 O2 152.8(4) . .
O11 W3 O2 85.8(4) . .
O12 W3 O15 101.5(4) . .
O13 W3 O15 86.4(4) . .
O11 W3 O15 155.1(4) . .
O2 W3 O15 85.8(4) . .
O12 W3 O14 169.1(4) . .
O13 W3 O14 71.1(3) . .
O11 W3 O14 86.1(3) . .
O2 W3 O14 81.8(3) . .
O15 W3 O14 69.5(3) . .
O16 W4 O19 101.4(4) . .
O16 W4 O18 102.3(4) . .
O19 W4 O18 88.3(4) . .
O16 W4 O15 99.7(4) . .
O19 W4 O15 92.8(4) . .
O18 W4 O15 157.4(4) . .
O16 W4 O17 98.2(4) . .
O19 W4 O17 160.4(4) . .
O18 W4 O17 87.1(4) . .
O15 W4 O17 84.3(4) . .
O16 W4 O14 168.6(4) . .
O19 W4 O14 88.9(4) . .
O18 W4 O14 82.8(3) . .
O15 W4 O14 74.7(3) . .
O17 W4 O14 71.6(3) . .
O20 W5 O22 103.3(4) . .
O20 W5 O21 103.1(5) . .
O22 W5 O21 92.9(4) . .
O20 W5 O5 102.3(5) . .
O22 W5 O5 86.8(4) . .
O21 W5 O5 154.0(4) . .
O20 W5 O19 101.5(4) . .
O22 W5 O19 154.9(4) . .
O21 W5 O19 85.3(4) . .
O5 W5 O19 84.2(4) . .
O20 W5 O4 173.4(4) . .
O22 W5 O4 73.3(3) . .
O21 W5 O4 83.0(4) . .
O5 W5 O4 72.1(3) . .
O19 W5 O4 81.6(3) . .
O23 W6 O24 104.2(4) . .
O23 W6 O25 102.0(4) . .
O24 W6 O25 96.3(4) . .
O23 W6 O3 98.8(4) . .
O24 W6 O3 154.9(4) . .
O25 W6 O3 88.5(4) . .
O23 W6 O22 99.1(4) . .
O24 W6 O22 85.3(4) . .
O25 W6 O22 157.7(4) . .
O3 W6 O22 81.3(4) . .
O23 W6 O4 168.0(4) . .
O24 W6 O4 84.4(4) . .
O25 W6 O4 85.1(4) . .
O3 W6 O4 71.4(3) . .
O22 W6 O4 73.0(3) . .
O26 W7 O27 104.1(5) . .
O26 W7 O28 99.4(4) . .
O27 W7 O28 91.2(4) . .
O26 W7 O25 102.8(4) . .
O27 W7 O25 91.5(4) . .
O28 W7 O25 156.2(4) . .
O26 W7 O8 99.2(5) . .
O27 W7 O8 156.6(4) . .
O28 W7 O8 83.3(4) . .
O25 W7 O8 84.9(4) . .
O26 W7 O9 167.8(4) . .
O27 W7 O9 85.3(4) . .
O28 W7 O9 72.2(3) . .
O25 W7 O9 84.5(3) . .
O8 W7 O9 71.4(3) . .
O29 W8 O30 101.6(4) . .
O29 W8 O31 102.8(4) . .
O30 W8 O31 92.0(4) . .
O29 W8 O28 101.3(4) . .
O30 W8 O28 90.8(4) . .
O31 W8 O28 154.7(4) . .
O29 W8 O10 97.1(4) . .
O30 W8 O10 161.1(4) . .
O31 W8 O10 86.2(4) . .
O28 W8 O10 83.1(4) . .
O29 W8 O9 168.0(4) . .
O30 W8 O9 88.5(3) . .
O31 W8 O9 83.1(4) . .
O28 W8 O9 71.8(4) . .
O10 W8 O9 72.6(3) . .
O33 W9 O32 104.0(4) . .
O33 W9 O17 102.3(4) . .
O32 W9 O17 93.6(4) . .
O33 W9 O31 102.1(4) . .
O32 W9 O31 87.7(4) . .
O17 W9 O31 154.4(4) . .
O33 W9 O13 97.6(4) . .
O32 W9 O13 158.2(4) . .
O17 W9 O13 84.8(4) . .
O31 W9 O13 84.6(4) . .
O33 W9 O14 167.8(4) . .
O32 W9 O14 87.1(4) . .
O17 W9 O14 71.5(3) . .
O31 W9 O14 83.1(4) . .
O13 W9 O14 71.7(3) . .
O9 As1 O14 105.7(4) . .
O9 As1 O4 108.1(4) . .
O14 As1 O4 108.1(4) . .
O9 As1 O34 111.8(4) . .
O14 As1 O34 111.2(4) . .
O4 As1 O34 111.6(5) . .
N4 Cu1 N1 175.7(7) . .
N4 Cu1 N2 97.7(6) . .
N1 Cu1 N2 85.6(7) . .
N4 Cu1 N3 82.6(6) . .
N1 Cu1 N3 94.2(7) . .
N2 Cu1 N3 177.7(6) . .
N5 Cu2 N5 180.000(5) 3_768 .
N5 Cu2 N6 84.4(6) 3_768 3_768
N5 Cu2 N6 95.6(6) . 3_768
N5 Cu2 N6 95.6(6) 3_768 .
N5 Cu2 N6 84.4(6) . .
N6 Cu2 N6 180.000(5) 3_768 .
N8 Cu3 O21 176.9(5) . .
N8 Cu3 O18 89.9(5) . .
O21 Cu3 O18 90.7(4) . .
N8 Cu3 N7 83.1(6) . .
O21 Cu3 N7 95.6(5) . .
O18 Cu3 N7 165.5(5) . .
N8 Cu3 O30 108.5(4) . 3_667
O21 Cu3 O30 74.6(3) . 3_667
O18 Cu3 O30 85.9(3) . 3_667
N7 Cu3 O30 108.4(5) . 3_667
O32 Cu4 O24 88.6(4) 3_667 .
O32 Cu4 O21 167.6(4) 3_667 .
O24 Cu4 O21 96.7(4) . .
O32 Cu4 O30 89.2(4) 3_667 3_667
O24 Cu4 O30 172.7(4) . 3_667
O21 Cu4 O30 84.2(4) . 3_667
O32 Cu4 O1W 100.0(4) 3_667 .
O24 Cu4 O1W 93.2(4) . .
O21 Cu4 O1W 90.9(4) . .
O30 Cu4 O1W 94.0(4) 3_667 .
O32 Cu4 O34 81.5(3) 3_667 .
O24 Cu4 O34 87.2(3) . .
O21 Cu4 O34 87.6(4) . .
O30 Cu4 O34 85.6(3) 3_667 .
O1W Cu4 O34 178.5(3) . .
O18 Cu5 O27 93.2(4) 3_667 .
O18 Cu5 O34 167.3(4) 3_667 .
O27 Cu5 O34 97.5(4) . .
O18 Cu5 O34 91.9(4) 3_667 3_667
O27 Cu5 O34 170.1(4) . 3_667
O34 Cu5 O34 76.5(4) . 3_667
O18 Cu5 O32 100.8(4) 3_667 3_667
O27 Cu5 O32 98.6(4) . 3_667
O34 Cu5 O32 84.2(4) . 3_667
O34 Cu5 O32 88.8(3) 3_667 3_667
W1 O2 W3 153.8(5) . .
W1 O3 W6 125.3(5) . .
As1 O4 W6 123.1(5) . .
As1 O4 W5 125.9(5) . .
W6 O4 W5 91.1(3) . .
As1 O4 W1 124.8(5) . .
W6 O4 W1 92.9(3) . .
W5 O4 W1 88.8(3) . .
W1 O5 W5 126.0(5) . .
W2 O6 W1 153.8(5) . .
W2 O8 W7 125.5(5) . .
As1 O9 W7 121.5(4) . .
As1 O9 W8 124.5(5) . .
W7 O9 W8 92.4(3) . .
As1 O9 W2 126.1(4) . .
W7 O9 W2 91.7(3) . .
W8 O9 W2 91.0(3) . .
W2 O10 W8 123.4(4) . .
W3 O11 W2 151.8(5) . .
W3 O13 W9 126.3(5) . .
As1 O14 W4 122.0(4) . .
As1 O14 W9 123.8(5) . .
W4 O14 W9 94.4(3) . .
As1 O14 W3 125.4(4) . .
W4 O14 W3 91.1(3) . .
W9 O14 W3 90.9(3) . .
W4 O15 W3 124.7(5) . .
W9 O17 W4 122.4(5) . .
W4 O18 Cu5 137.8(5) . 3_667
W4 O18 Cu3 112.2(5) . .
Cu5 O18 Cu3 108.3(4) 3_667 .
W4 O19 W5 153.4(5) . .
W5 O21 Cu3 116.5(4) . .
W5 O21 Cu4 134.3(5) . .
Cu3 O21 Cu4 108.0(4) . .
W5 O22 W6 122.2(4) . .
W6 O24 Cu4 141.6(5) . .
W6 O25 W7 152.0(5) . .
W7 O27 Cu5 143.6(5) . .
W8 O28 W7 123.0(5) . .
W8 O30 Cu4 129.2(5) . 3_667
W8 O30 Cu3 117.9(4) . 3_667
Cu4 O30 Cu3 93.0(4) 3_667 3_667
W8 O31 W9 149.6(5) . .
W9 O32 Cu4 133.1(5) . 3_667
W9 O32 Cu5 125.5(5) . 3_667
Cu4 O32 Cu5 99.4(4) 3_667 3_667
As1 O34 Cu5 122.6(5) . .
As1 O34 Cu5 119.2(5) . 3_667
Cu5 O34 Cu5 103.5(4) . 3_667
As1 O34 Cu4 115.9(5) . .
Cu5 O34 Cu4 93.9(3) . .
Cu5 O34 Cu4 96.0(4) 3_667 .
C1 N1 Cu1 111.3(13) . .
C1 N1 H1A 109.4 . .
Cu1 N1 H1A 109.4 . .
C1 N1 H1B 109.4 . .
Cu1 N1 H1B 109.4 . .
H1A N1 H1B 108.0 . .
C2 N2 Cu1 108.7(12) . .
C2 N2 H2A 110.0 . .
Cu1 N2 H2A 110.0 . .
C2 N2 H2B 110.0 . .
Cu1 N2 H2B 110.0 . .
H2A N2 H2B 108.3 . .
C4 N3 Cu1 111.8(12) . .
C4 N3 H3A 109.3 . .
Cu1 N3 H3A 109.3 . .
C4 N3 H3B 109.3 . .
Cu1 N3 H3B 109.3 . .
H3A N3 H3B 107.9 . .
C5 N4 Cu1 109.0(13) . .
C5 N4 H4A 109.9 . .
Cu1 N4 H4A 109.9 . .
C5 N4 H4B 109.9 . .
Cu1 N4 H4B 109.9 . .
H4A N4 H4B 108.3 . .
C7 N5 Cu2 109.7(11) . .
C7 N5 H5A 109.7 . .
Cu2 N5 H5A 109.7 . .
C7 N5 H5B 109.7 . .
Cu2 N5 H5B 109.7 . .
H5A N5 H5B 108.2 . .
C8 N6 Cu2 110.9(11) . .
C8 N6 H6A 109.5 . .
Cu2 N6 H6A 109.5 . .
C8 N6 H6B 109.5 . .
Cu2 N6 H6B 109.5 . .
H6A N6 H6B 108.0 . .
C10 N7 Cu3 109.1(11) . .
C10 N7 H7A 109.9 . .
Cu3 N7 H7A 109.9 . .
C10 N7 H7B 109.9 . .
Cu3 N7 H7B 109.9 . .
H7A N7 H7B 108.3 . .
C11 N8 Cu3 115.3(10) . .
C11 N8 H8A 108.4 . .
Cu3 N8 H8A 108.4 . .
C11 N8 H8B 108.4 . .
Cu3 N8 H8B 108.4 . .
H8A N8 H8B 107.5 . .
C2 C1 N1 112.2(17) . .
C2 C1 H1C 109.2 . .
N1 C1 H1C 109.2 . .
C2 C1 H1D 109.2 . .
N1 C1 H1D 109.2 . .
H1C C1 H1D 107.9 . .
N2 C2 C1 118.9(17) . .
N2 C2 C3 121.1(17) . .
C1 C2 C3 116.9(18) . .
N2 C2 H2C 95.9 . .
C1 C2 H2C 95.9 . .
C3 C2 H2C 95.9 . .
C2 C3 H3C 109.5 . .
C2 C3 H3D 109.5 . .
H3C C3 H3D 109.5 . .
C2 C3 H3E 109.5 . .
H3C C3 H3E 109.5 . .
H3D C3 H3E 109.5 . .
N3 C4 C5 108.8(17) . .
N3 C4 H4C 109.9 . .
C5 C4 H4C 109.9 . .
N3 C4 H4D 109.9 . .
C5 C4 H4D 109.9 . .
H4C C4 H4D 108.3 . .
C4 C5 C6 117(2) . .
C4 C5 N4 104.6(18) . .
C6 C5 N4 112.4(19) . .
C4 C5 H5C 107.6 . .
C6 C5 H5C 107.6 . .
N4 C5 H5C 107.6 . .
C5 C6 H6C 109.5 . .
C5 C6 H6D 109.5 . .
H6C C6 H6D 109.5 . .
C5 C6 H6E 109.5 . .
H6C C6 H6E 109.5 . .
H6D C6 H6E 109.5 . .
C8 C7 N5 111.6(16) . .
C8 C7 H7C 109.3 . .
N5 C7 H7C 109.3 . .
C8 C7 H7D 109.3 . .
N5 C7 H7D 109.3 . .
H7C C7 H7D 108.0 . .
N6 C8 C7 110.0(17) . .
N6 C8 C9 113.7(17) . .
C7 C8 C9 116.8(19) . .
N6 C8 H8C 105.0 . .
C7 C8 H8C 105.0 . .
C9 C8 H8C 105.0 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N7 C10 C11 110.2(13) . .
N7 C10 H10A 109.6 . .
C11 C10 H10A 109.6 . .
N7 C10 H10B 109.6 . .
C11 C10 H10B 109.6 . .
H10A C10 H10B 108.1 . .
N8 C11 C12 113.4(14) . .
N8 C11 C10 106.3(12) . .
C12 C11 C10 114.5(14) . .
N8 C11 H11A 107.4 . .
C12 C11 H11A 107.4 . .
C10 C11 H11A 107.4 . .
C11 C12 H12D 109.5 . .
C11 C12 H12A 109.5 . .
H12D C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12D C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O1 1.720(10) .
W1 O5 1.868(10) .
W1 O2 1.890(10) .
W1 O3 1.905(9) .
W1 O6 1.938(9) .
W1 O4 2.440(9) .
W2 O7 1.712(10) .
W2 O8 1.874(9) .
W2 O10 1.896(10) .
W2 O6 1.918(9) .
W2 O11 1.940(9) .
W2 O9 2.454(9) .
W3 O12 1.694(9) .
W3 O13 1.882(9) .
W3 O11 1.899(9) .
W3 O2 1.933(10) .
W3 O15 1.966(9) .
W3 O14 2.477(9) .
W4 O16 1.724(10) .
W4 O19 1.878(9) .
W4 O18 1.887(9) .
W4 O15 1.892(9) .
W4 O17 2.005(9) .
W4 O14 2.305(9) .
W5 O20 1.722(11) .
W5 O22 1.865(9) .
W5 O21 1.876(9) .
W5 O5 1.947(9) .
W5 O19 1.995(9) .
W5 O4 2.421(9) .
W6 O23 1.703(9) .
W6 O24 1.805(9) .
W6 O25 1.867(9) .
W6 O3 1.992(10) .
W6 O22 2.012(9) .
W6 O4 2.334(9) .
W7 O26 1.710(9) .
W7 O27 1.791(10) .
W7 O28 1.952(10) .
W7 O25 1.968(9) .
W7 O8 2.008(9) .
W7 O9 2.356(8) .
W8 O29 1.708(10) .
W8 O30 1.836(9) .
W8 O31 1.908(9) .
W8 O28 1.938(9) .
W8 O10 2.021(9) .
W8 O9 2.381(8) .
W9 O33 1.711(9) .
W9 O32 1.817(9) .
W9 O17 1.914(9) .
W9 O31 1.923(9) .
W9 O13 1.996(9) .
W9 O14 2.377(8) .
As1 O9 1.679(9) .
As1 O14 1.681(8) .
As1 O4 1.690(9) .
As1 O34 1.698(10) .
Cu1 N4 1.979(16) .
Cu1 N1 1.994(18) .
Cu1 N2 2.029(15) .
Cu1 N3 2.032(16) .
Cu2 N5 2.008(14) 3_768
Cu2 N5 2.008(14) .
Cu2 N6 2.026(14) 3_768
Cu2 N6 2.026(14) .
Cu3 N8 1.966(12) .
Cu3 O21 1.981(9) .
Cu3 O18 1.986(9) .
Cu3 N7 1.998(13) .
Cu3 O30 2.399(9) 3_667
Cu4 O32 1.967(9) 3_667
Cu4 O24 1.978(9) .
Cu4 O21 1.983(9) .
Cu4 O30 2.007(9) 3_667
Cu4 O1W 2.325(10) .
Cu4 O34 2.423(9) .
Cu5 O18 1.925(9) 3_667
Cu5 O27 1.930(10) .
Cu5 O34 2.007(9) .
Cu5 O34 2.064(9) 3_667
Cu5 O32 2.285(9) 3_667
O18 Cu5 1.925(9) 3_667
O30 Cu4 2.007(9) 3_667
O30 Cu3 2.399(9) 3_667
O32 Cu4 1.967(9) 3_667
O32 Cu5 2.285(9) 3_667
O34 Cu5 2.064(9) 3_667
N1 C1 1.48(3) .
N1 H1A 0.9000 .
N1 H1B 0.9000 .
N2 C2 1.44(2) .
N2 H2A 0.9000 .
N2 H2B 0.9000 .
N3 C4 1.48(3) .
N3 H3A 0.9000 .
N3 H3B 0.9000 .
N4 C5 1.53(3) .
N4 H4A 0.9000 .
N4 H4B 0.9000 .
N5 C7 1.49(2) .
N5 H5A 0.9000 .
N5 H5B 0.9000 .
N6 C8 1.44(2) .
N6 H6A 0.9000 .
N6 H6B 0.9000 .
N7 C10 1.45(2) .
N7 H7A 0.9000 .
N7 H7B 0.9000 .
N8 C11 1.43(2) .
N8 H8A 0.9000 .
N8 H8B 0.9000 .
C1 C2 1.471(17) .
C1 H1C 0.9700 .
C1 H1D 0.9700 .
C2 C3 1.472(17) .
C2 H2C 0.9800 .
C3 H3C 0.9600 .
C3 H3D 0.9600 .
C3 H3E 0.9600 .
C4 C5 1.51(3) .
C4 H4C 0.9700 .
C4 H4D 0.9700 .
C5 C6 1.52(3) .
C5 H5C 0.9800 .
C6 H6C 0.9600 .
C6 H6D 0.9600 .
C6 H6E 0.9600 .
C7 C8 1.49(3) .
C7 H7C 0.9700 .
C7 H7D 0.9700 .
C8 C9 1.54(3) .
C8 H8C 0.9800 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C11 1.53(2) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.52(2) .
C11 H11A 0.9800 .
C12 H12D 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
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
N1 H1A O29 0.90 2.16 2.88(2) 136.5 4_565
N1 H1A O23 0.90 2.56 3.25(2) 133.9 4_566
N2 H2A O6 0.90 2.28 3.061(17) 145.4 .
N2 H2A O8 0.90 2.55 3.188(17) 128.1 .
N2 H2B O7 0.90 2.14 3.016(18) 165.7 4_565
N3 H3A O3 0.90 2.13 3.001(17) 161.2 4_566
N3 H3B O29 0.90 2.54 3.234(19) 134.6 4_565
N4 H4A O11 0.90 2.41 3.30(2) 171.7 4_565
N4 H4B O1 0.90 2.08 2.918(19) 154.6 .
N5 H5A O33 0.90 2.25 2.938(16) 133.3 3_768
N5 H5A O20 0.90 2.31 3.044(18) 138.9 3_767
N5 H5B O16 0.90 2.29 3.060(17) 142.8 .
N5 H5B O17 0.90 2.58 3.126(16) 120.1 .
N6 H6A O2W 0.90 2.21 3.074(18) 160.9 3_667
N6 H6B O15 0.90 2.53 3.431(17) 178.4 3_768
N6 H6B O17 0.90 2.61 3.162(16) 120.4 3_768
N7 H7A O16 0.90 2.43 3.268(18) 155.6 3_767
N7 H7B O2W 0.90 2.30 3.009(17) 135.4 3_666
N8 H8A O28 0.90 2.21 2.967(16) 141.8 3_667
N8 H8B O16 0.90 2.48 3.229(17) 140.3 .
