#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/06/4500695.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_4500695
loop_
_publ_author_name
'Niu, Jingyang'
'Zhang, Shaowei'
'Chen, Huanni'
'Zhao, Junwei'
'Ma, Pengtao'
'Wang, Jingping'
_publ_section_title
;
 1-D, 2-D, and 3-D Organic--Inorganic Hybrids Assembled from Keggin-type
 Polyoxometalates and 3d-4f Heterometals
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3769
_journal_paper_doi               10.1021/cg2001249
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C36 H102 Cu5 Er N20 O88.5 P2 W22'
_chemical_formula_weight         6822.69
_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                105.130(2)
_cell_angle_beta                 104.1910(10)
_cell_angle_gamma                99.847(2)
_cell_formula_units_Z            2
_cell_length_a                   13.7089(13)
_cell_length_b                   19.2704(18)
_cell_length_c                   25.333(2)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.35
_cell_volume                     6062.6(9)
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31396
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    22.445
_exptl_absorpt_correction_T_max  0.1584
_exptl_absorpt_correction_T_min  0.0748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    3.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             6072
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.148
_refine_diff_density_min         -2.623
_refine_diff_density_rms         0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1588
_refine_ls_number_reflns         21249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0381
_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)+(0.0401P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                17139
_reflns_number_total             21249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2001249_si_001.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 2.4.1 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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6062.6(10)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C36 H102 Cu5 Er N20 O88.50 P2 W22'
_cod_database_code               4500695
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
Er1 Er 0.20340(3) -0.20670(2) 0.213823(17) 0.01519(10) Uani 1 1 d .
W1 W 0.48197(3) 0.18611(2) 0.200897(16) 0.01661(9) Uani 1 1 d .
W2 W 0.21470(3) 0.13226(2) 0.157438(16) 0.01631(9) Uani 1 1 d .
W3 W 0.34747(3) 0.04593(2) 0.074024(15) 0.01567(9) Uani 1 1 d .
W4 W 0.08524(3) -0.05245(2) 0.167058(15) 0.01508(9) Uani 1 1 d .
W5 W 0.21093(3) -0.13805(2) 0.082672(15) 0.01443(9) Uani 1 1 d .
W6 W 0.50128(3) -0.07668(2) 0.123527(15) 0.01580(9) Uani 1 1 d .
W7 W 0.50392(3) -0.10810(2) 0.252174(16) 0.01647(9) Uani 1 1 d .
W8 W 0.63736(3) 0.06093(2) 0.249649(16) 0.01714(9) Uani 1 1 d .
W9 W 0.36100(3) -0.01695(2) 0.340146(15) 0.01632(9) Uani 1 1 d .
W10 W 0.23184(3) 0.10808(2) 0.298566(16) 0.01769(9) Uani 1 1 d .
W11 W 0.49641(3) 0.15615(2) 0.341949(16) 0.01756(9) Uani 1 1 d .
W12 W 0.07215(3) -0.56244(2) 0.317348(16) 0.01906(9) Uani 1 1 d .
W13 W 0.13912(3) -0.58380(2) 0.193142(16) 0.01657(9) Uani 1 1 d .
W14 W 0.20734(3) -0.41450(2) 0.148885(15) 0.01431(9) Uani 1 1 d .
W15 W -0.09621(3) -0.55008(2) 0.196691(16) 0.01711(9) Uani 1 1 d .
W16 W -0.02677(3) -0.38363(2) 0.148686(15) 0.01472(9) Uani 1 1 d .
W17 W -0.11342(3) -0.36668(2) 0.280232(16) 0.01799(9) Uani 1 1 d .
W18 W 0.11114(3) -0.22705(2) 0.349540(15) 0.01723(9) Uani 1 1 d .
W19 W 0.05152(3) -0.37700(2) 0.400644(16) 0.02013(10) Uani 1 1 d .
W20 W 0.36265(3) -0.26227(2) 0.348341(15) 0.01552(9) Uani 1 1 d .
W21 W 0.38138(3) -0.43757(2) 0.279228(15) 0.01578(9) Uani 1 1 d .
W22 W 0.31001(3) -0.41105(2) 0.401426(16) 0.01895(10) Uani 1 1 d .
P1 P 0.35577(16) 0.01170(13) 0.20597(9) 0.0121(5) Uani 1 1 d .
P2 P 0.13048(16) -0.40410(13) 0.27197(9) 0.0123(6) Uani 1 1 d .
Cu1 Cu 0.0000 0.5000 0.0000 0.0261(4) Uani 1 2 d S
Cu2 Cu 0.81733(10) 0.82475(8) 0.13010(6) 0.0373(4) Uani 1 1 d .
Cu3 Cu 0.18816(9) 0.83653(8) 0.86555(5) 0.0281(3) Uani 1 1 d .
Cu4 Cu 0.04747(9) -0.74515(8) 0.48420(5) 0.0287(3) Uani 1 1 d .
Cu5 Cu 0.5000 0.0000 0.5000 0.0253(4) Uani 1 2 d S
Cu6 Cu 0.46823(9) -0.39768(8) 0.74496(5) 0.0293(3) Uani 1 1 d .
O1 O 0.5614(5) 0.2717(4) 0.2106(3) 0.0225(17) Uani 1 1 d .
O2 O 0.1281(5) 0.1833(4) 0.1413(3) 0.0287(18) Uani 1 1 d .
O3 O 0.3427(5) 0.0432(4) 0.0056(3) 0.0235(17) Uani 1 1 d .
O4 O -0.0456(5) -0.0552(4) 0.1510(3) 0.0237(17) Uani 1 1 d .
O5 O 0.1636(5) -0.1936(4) 0.0111(3) 0.0275(19) Uani 1 1 d .
O6 O 0.5494(5) -0.1226(4) 0.0720(3) 0.0236(17) Uani 1 1 d .
O7 O 0.5641(5) -0.1678(4) 0.2790(3) 0.0267(18) Uani 1 1 d .
O8 O 0.7681(5) 0.1015(4) 0.2726(3) 0.0272(19) Uani 1 1 d .
O9 O 0.3742(5) -0.0381(4) 0.4022(3) 0.0264(18) Uani 1 1 d .
O10 O 0.1488(5) 0.1497(4) 0.3289(3) 0.0259(18) Uani 1 1 d .
O11 O 0.5771(5) 0.2298(4) 0.3983(3) 0.032(2) Uani 1 1 d .
O12 O 0.0902(5) -0.1300(4) 0.1916(3) 0.0202(16) Uani 1 1 d .
O13 O 0.3610(4) -0.1302(3) 0.0984(2) 0.0151(15) Uani 1 1 d .
O14 O 0.5319(4) -0.1294(3) 0.1771(2) 0.0124(14) Uani 1 1 d .
O15 O 0.1942(4) -0.2026(4) 0.1196(2) 0.0181(16) Uani 1 1 d .
O16 O 0.6250(4) -0.0002(3) 0.1729(2) 0.0164(15) Uani 1 1 d .
O17 O 0.4706(5) 0.0849(4) 0.3766(3) 0.0228(18) Uani 1 1 d .
O18 O 0.4570(4) -0.0018(4) 0.0943(3) 0.0184(16) Uani 1 1 d .
O19 O 0.6313(4) -0.0225(4) 0.2729(3) 0.0210(17) Uani 1 1 d .
O20 O 0.4792(4) 0.1924(4) 0.2762(3) 0.0182(16) Uani 1 1 d .
O21 O 0.3484(4) 0.2080(3) 0.1841(3) 0.0184(16) Uani 1 1 d .
O22 O 0.3737(5) -0.1615(4) 0.2179(3) 0.0214(17) Uani 1 1 d .
O23 O 0.3615(5) 0.1745(4) 0.3423(3) 0.0205(17) Uani 1 1 d .
O24 O 0.2319(5) 0.1482(4) 0.2383(3) 0.0209(17) Uani 1 1 d .
O25 O 0.5812(4) 0.1274(4) 0.2118(3) 0.0193(16) Uani 1 1 d .
O26 O 0.4522(4) 0.1386(3) 0.1199(3) 0.0173(16) Uani 1 1 d .
O27 O 0.2660(4) 0.0478(4) 0.3466(2) 0.0166(16) Uani 1 1 d .
O28 O 0.2539(4) -0.0407(4) 0.0642(3) 0.0188(16) Uani 1 1 d .
O29 O 0.1301(4) 0.0408(4) 0.1435(2) 0.0185(16) Uani 1 1 d .
O30 O 0.1396(4) 0.0212(4) 0.2412(2) 0.0181(16) Uani 1 1 d .
O31 O 0.2694(5) -0.0935(4) 0.2874(2) 0.0202(17) Uani 1 1 d .
O32 O 0.0892(4) -0.1045(4) 0.0911(2) 0.0186(16) Uani 1 1 d .
O33 O 0.2458(5) 0.1023(4) 0.0863(3) 0.0222(17) Uani 1 1 d .
O34 O 0.5913(4) 0.1088(4) 0.3117(3) 0.0213(17) Uani 1 1 d .
O35 O 0.4731(5) -0.0477(4) 0.3152(2) 0.0180(16) Uani 1 1 d .
O36 O 0.3556(4) 0.0712(3) 0.1754(2) 0.0143(15) Uani 1 1 d .
O37 O 0.2595(4) -0.0513(4) 0.1744(2) 0.0157(16) Uani 1 1 d .
O38 O 0.4566(4) -0.0151(3) 0.2074(2) 0.0134(15) Uani 1 1 d .
O39 O 0.3587(4) 0.0480(4) 0.2684(2) 0.0169(16) Uani 1 1 d .
O40 O 0.0555(5) -0.6253(4) 0.3536(3) 0.035(2) Uani 1 1 d .
O41 O 0.1664(5) -0.6594(4) 0.1524(3) 0.0280(19) Uani 1 1 d .
O42 O 0.2539(5) -0.4463(4) 0.0922(3) 0.0262(18) Uani 1 1 d .
O43 O -0.2181(5) -0.6069(4) 0.1580(3) 0.0276(19) Uani 1 1 d .
O44 O -0.1326(4) -0.3962(4) 0.0911(3) 0.0207(17) Uani 1 1 d .
O45 O -0.2431(5) -0.3642(4) 0.2669(3) 0.0293(19) Uani 1 1 d .
O46 O 0.1187(5) -0.1385(4) 0.3892(3) 0.0278(19) Uani 1 1 d .
O47 O 0.0256(5) -0.3813(4) 0.4627(3) 0.0256(18) Uani 1 1 d .
O48 O 0.4630(5) -0.1874(4) 0.3868(3) 0.0235(18) Uani 1 1 d .
O49 O 0.4888(5) -0.4648(4) 0.2667(3) 0.0272(18) Uani 1 1 d .
O50 O 0.3733(5) -0.4243(4) 0.4628(3) 0.0279(18) Uani 1 1 d .
O51 O 0.3207(4) -0.4129(4) 0.2109(2) 0.0183(16) Uani 1 1 d .
O52 O 0.2416(4) -0.3171(3) 0.1637(2) 0.0136(15) Uani 1 1 d .
O53 O 0.1488(5) -0.5172(4) 0.1531(3) 0.0219(17) Uani 1 1 d .
O54 O 0.0303(5) -0.4798(4) 0.3583(3) 0.0257(18) Uani 1 1 d .
O55 O -0.0698(4) -0.4883(4) 0.1539(3) 0.0196(16) Uani 1 1 d .
O56 O 0.1204(4) -0.2197(4) 0.2834(3) 0.0207(17) Uani 1 1 d .
O57 O 0.3916(4) -0.4485(3) 0.3523(3) 0.0180(16) Uani 1 1 d .
O58 O 0.1966(5) -0.3785(4) 0.4195(3) 0.0249(18) Uani 1 1 d .
O59 O 0.0399(5) -0.2908(4) 0.1619(3) 0.0197(16) Uani 1 1 d .
O60 O 0.1222(4) -0.6152(4) 0.2586(3) 0.0204(17) Uani 1 1 d .
O61 O 0.4367(4) -0.3328(4) 0.3157(3) 0.0183(16) Uani 1 1 d .
O62 O -0.0113(5) -0.6104(4) 0.1654(3) 0.0243(18) Uani 1 1 d .
O63 O 0.2492(5) -0.2374(4) 0.3748(3) 0.0205(17) Uani 1 1 d .
O64 O 0.2768(5) -0.5277(4) 0.2438(2) 0.0206(17) Uani 1 1 d .
O65 O 0.3122(5) -0.2472(3) 0.2824(2) 0.0186(16) Uani 1 1 d .
O66 O 0.3800(4) -0.3165(4) 0.4097(2) 0.0184(16) Uani 1 1 d .
O67 O 0.0634(4) -0.4254(3) 0.1081(2) 0.0144(15) Uani 1 1 d .
O68 O 0.2083(5) -0.5057(4) 0.3586(3) 0.0211(17) Uani 1 1 d .
O69 O -0.0853(5) -0.3837(4) 0.3525(2) 0.0206(16) Uani 1 1 d .
O70 O -0.0625(4) -0.5903(4) 0.2606(3) 0.0224(17) Uani 1 1 d .
O71 O -0.0419(5) -0.2673(4) 0.3182(3) 0.0198(17) Uani 1 1 d .
O72 O 0.0866(5) -0.2779(4) 0.4107(3) 0.0237(17) Uani 1 1 d .
O73 O -0.0845(4) -0.3602(4) 0.2110(2) 0.0167(16) Uani 1 1 d .
O74 O -0.1287(5) -0.4723(4) 0.2469(3) 0.0219(17) Uani 1 1 d .
O75 O 0.0818(4) -0.4896(3) 0.2551(2) 0.0154(15) Uani 1 1 d .
O76 O 0.1207(4) -0.3833(4) 0.2174(2) 0.0161(16) Uani 1 1 d .
O77 O 0.0711(4) -0.3618(3) 0.3087(2) 0.0149(15) Uani 1 1 d .
O78 O 0.2439(4) -0.3868(4) 0.3081(2) 0.0168(15) Uani 1 1 d .
N1 N 0.0619(6) 0.4156(5) 0.0147(4) 0.028(2) Uani 1 1 d .
H1C H 0.1001 0.4034 -0.0089 0.034 Uiso 1 1 calc R
H1D H 0.1034 0.4297 0.0512 0.034 Uiso 1 1 calc R
N2 N -0.1233(7) 0.4441(5) 0.0154(3) 0.030(2) Uani 1 1 d .
H2C H -0.1327 0.4724 0.0473 0.036 Uiso 1 1 calc R
H2D H -0.1808 0.4356 -0.0141 0.036 Uiso 1 1 calc R
N3 N 0.8802(8) 0.7606(6) 0.0772(4) 0.047(3) Uani 1 1 d .
H3C H 0.9500 0.7746 0.0915 0.057 Uiso 1 1 calc R
H3D H 0.8591 0.7127 0.0749 0.057 Uiso 1 1 calc R
N4 N 0.7493(7) 0.8488(6) 0.0589(4) 0.043(3) Uani 1 1 d .
H4C H 0.6849 0.8535 0.0583 0.052 Uiso 1 1 calc R
H4D H 0.7867 0.8918 0.0585 0.052 Uiso 1 1 calc R
N5 N 0.7579(7) 0.8875(6) 0.1831(4) 0.050(3) Uani 1 1 d .
H5C H 0.7594 0.9313 0.1765 0.060 Uiso 1 1 calc R
H5D H 0.6914 0.8647 0.1772 0.060 Uiso 1 1 calc R
N6 N 0.8895(6) 0.8021(6) 0.2011(4) 0.041(3) Uani 1 1 d .
H6C H 0.8778 0.7526 0.1935 0.049 Uiso 1 1 calc R
H6D H 0.9585 0.8212 0.2108 0.049 Uiso 1 1 calc R
N7 N 0.2311(7) 0.7652(5) 0.9069(4) 0.032(2) Uani 1 1 d .
H7C H 0.2013 0.7668 0.9350 0.038 Uiso 1 1 calc R
H7D H 0.2097 0.7186 0.8822 0.038 Uiso 1 1 calc R
N8 N 0.3353(6) 0.9000(5) 0.9083(4) 0.031(2) Uani 1 1 d .
H8C H 0.3738 0.8989 0.8842 0.037 Uiso 1 1 calc R
H8D H 0.3345 0.9475 0.9241 0.037 Uiso 1 1 calc R
N9 N 0.1477(6) 0.9084(5) 0.8238(4) 0.031(2) Uani 1 1 d .
H9C H 0.1548 0.9525 0.8496 0.037 Uiso 1 1 calc R
H9D H 0.1906 0.9153 0.8028 0.037 Uiso 1 1 calc R
N10 N 0.0481(7) 0.7711(5) 0.8174(4) 0.040(3) Uani 1 1 d .
H10C H 0.0510 0.7234 0.8060 0.048 Uiso 1 1 calc R
H10D H 0.0021 0.7749 0.8373 0.048 Uiso 1 1 calc R
N11 N 0.1866(6) -0.6696(6) 0.5128(4) 0.033(3) Uani 1 1 d .
N12 N 0.1195(6) -0.7795(5) 0.5481(4) 0.034(2) Uani 1 1 d .
N13 N -0.0973(6) -0.8070(5) 0.4681(3) 0.031(2) Uani 1 1 d .
H13B H -0.1010 -0.8550 0.4510 0.037 Uiso 1 1 calc R
H13C H -0.1117 -0.8032 0.5014 0.037 Uiso 1 1 calc R
N14 N -0.0232(6) -0.7064(6) 0.4220(4) 0.038(3) Uani 1 1 d .
H14B H -0.0329 -0.6616 0.4380 0.045 Uiso 1 1 calc R
H14C H 0.0173 -0.7012 0.3994 0.045 Uiso 1 1 calc R
N15 N 0.4304(6) -0.0996(5) 0.5013(4) 0.031(2) Uani 1 1 d .
H15A H 0.4244 -0.1350 0.4686 0.037 Uiso 1 1 calc R
H15B H 0.4683 -0.1105 0.5310 0.037 Uiso 1 1 calc R
N16 N 0.3945(7) 0.0365(5) 0.5369(4) 0.036(3) Uani 1 1 d .
H16A H 0.4272 0.0745 0.5695 0.043 Uiso 1 1 calc R
H16B H 0.3505 0.0524 0.5129 0.043 Uiso 1 1 calc R
N17 N 0.5869(6) -0.3676(5) 0.8169(4) 0.033(2) Uani 1 1 d .
H17B H 0.6297 -0.3979 0.8133 0.040 Uiso 1 1 calc R
H17C H 0.6233 -0.3208 0.8243 0.040 Uiso 1 1 calc R
N18 N 0.3868(7) -0.4426(6) 0.7892(4) 0.039(3) Uani 1 1 d .
H18B H 0.3388 -0.4174 0.7953 0.047 Uiso 1 1 calc R
H18C H 0.3531 -0.4899 0.7683 0.047 Uiso 1 1 calc R
N19 N 0.3500(6) -0.4186(5) 0.6736(3) 0.027(2) Uani 1 1 d .
N20 N 0.5514(5) -0.3657(5) 0.6968(3) 0.022(2) Uani 1 1 d .
C1 C -0.0235(10) 0.3517(7) 0.0044(6) 0.057(4) Uani 1 1 d .
H1A H -0.0487 0.3242 -0.0363 0.069 Uiso 1 1 calc R
H1B H 0.0025 0.3191 0.0246 0.069 Uiso 1 1 calc R
C2 C -0.1096(10) 0.3732(7) 0.0230(7) 0.063(4) Uani 1 1 d .
H2A H -0.0970 0.3771 0.0631 0.076 Uiso 1 1 calc R
H2B H -0.1731 0.3348 0.0011 0.076 Uiso 1 1 calc R
C3 C 0.8470(11) 0.7689(9) 0.0190(6) 0.076(5) Uani 1 1 d .
H3A H 0.8983 0.8079 0.0160 0.091 Uiso 1 1 calc R
H3B H 0.8416 0.7229 -0.0099 0.091 Uiso 1 1 calc R
C4 C 0.7446(10) 0.7876(9) 0.0091(6) 0.066(5) Uani 1 1 d .
H4A H 0.7288 0.8022 -0.0253 0.079 Uiso 1 1 calc R
H4B H 0.6903 0.7447 0.0040 0.079 Uiso 1 1 calc R
C5 C 0.8198(11) 0.8998(9) 0.2425(6) 0.075(5) Uani 1 1 d .
H5A H 0.8808 0.9406 0.2535 0.090 Uiso 1 1 calc R
H5B H 0.7789 0.9133 0.2681 0.090 Uiso 1 1 calc R
C6 C 0.8520(11) 0.8332(9) 0.2483(5) 0.067(4) Uani 1 1 d .
H6A H 0.9066 0.8455 0.2843 0.080 Uiso 1 1 calc R
H6B H 0.7936 0.7970 0.2485 0.080 Uiso 1 1 calc R
C7 C 0.3784(8) 0.8688(7) 0.9531(4) 0.034(3) Uani 1 1 d .
H7A H 0.3556 0.8874 0.9862 0.041 Uiso 1 1 calc R
H7B H 0.4537 0.8844 0.9650 0.041 Uiso 1 1 calc R
C8 C 0.3437(9) 0.7855(7) 0.9314(5) 0.045(3) Uani 1 1 d .
H8A H 0.3754 0.7658 0.9024 0.054 Uiso 1 1 calc R
H8B H 0.3638 0.7654 0.9626 0.054 Uiso 1 1 calc R
C9 C 0.0383(8) 0.8803(7) 0.7854(5) 0.039(3) Uani 1 1 d .
H9A H -0.0090 0.8964 0.8060 0.047 Uiso 1 1 calc R
H9B H 0.0301 0.8990 0.7529 0.047 Uiso 1 1 calc R
C10 C 0.0163(11) 0.7980(8) 0.7655(6) 0.066(5) Uani 1 1 d .
H10A H 0.0549 0.7822 0.7391 0.079 Uiso 1 1 calc R
H10B H -0.0572 0.7768 0.7454 0.079 Uiso 1 1 calc R
C11 C 0.2157(9) -0.6133(7) 0.4924(6) 0.046(4) Uani 1 1 d .
H11A H 0.1676 -0.6051 0.4631 0.056 Uiso 1 1 calc R
C12 C 0.3151(9) -0.5685(8) 0.5144(6) 0.053(4) Uani 1 1 d .
H12A H 0.3340 -0.5312 0.4990 0.064 Uiso 1 1 calc R
C13 C 0.3835(9) -0.5774(8) 0.5565(6) 0.058(5) Uani 1 1 d .
H13A H 0.4507 -0.5470 0.5708 0.070 Uiso 1 1 calc R
C14 C 0.3552(10) -0.6324(8) 0.5800(7) 0.063(5) Uani 1 1 d .
H14A H 0.4021 -0.6381 0.6110 0.076 Uiso 1 1 calc R
C15 C 0.2579(7) -0.6775(7) 0.5566(5) 0.038(3) Uani 1 1 d .
C16 C 0.2196(8) -0.7448(7) 0.5739(4) 0.039(3) Uani 1 1 d .
C17 C 0.2857(10) -0.7677(9) 0.6130(5) 0.063(5) Uani 1 1 d .
H17A H 0.3550 -0.7418 0.6305 0.075 Uiso 1 1 calc R
C18 C 0.2458(11) -0.8290(10) 0.6248(6) 0.076(5) Uani 1 1 d .
H18A H 0.2880 -0.8461 0.6507 0.091 Uiso 1 1 calc R
C19 C 0.1398(10) -0.8673(8) 0.5978(5) 0.054(4) Uani 1 1 d .
H19A H 0.1108 -0.9097 0.6051 0.065 Uiso 1 1 calc R
C20 C 0.0815(9) -0.8387(8) 0.5600(5) 0.051(4) Uani 1 1 d .
H20A H 0.0115 -0.8627 0.5422 0.062 Uiso 1 1 calc R
C21 C -0.1747(8) -0.7821(8) 0.4305(5) 0.051(4) Uani 1 1 d .
H21A H -0.1935 -0.7404 0.4530 0.061 Uiso 1 1 calc R
H21B H -0.2371 -0.8220 0.4101 0.061 Uiso 1 1 calc R
C22 C -0.1237(9) -0.7586(8) 0.3874(5) 0.047(4) Uani 1 1 d .
H22A H -0.1139 -0.8015 0.3611 0.056 Uiso 1 1 calc R
H22B H -0.1672 -0.7348 0.3653 0.056 Uiso 1 1 calc R
C23 C 0.3256(8) -0.0964(7) 0.5072(5) 0.042(3) Uani 1 1 d .
H23A H 0.2779 -0.1004 0.4706 0.050 Uiso 1 1 calc R
H23B H 0.2983 -0.1371 0.5196 0.050 Uiso 1 1 calc R
C24 C 0.3367(10) -0.0255(8) 0.5497(5) 0.056(4) Uani 1 1 d .
H24A H 0.3730 -0.0260 0.5875 0.067 Uiso 1 1 calc R
H24B H 0.2684 -0.0184 0.5498 0.067 Uiso 1 1 calc R
C25 C 0.4529(11) -0.4410(9) 0.8440(6) 0.068(5) Uani 1 1 d .
H25A H 0.4779 -0.4857 0.8399 0.081 Uiso 1 1 calc R
H25B H 0.4147 -0.4379 0.8718 0.081 Uiso 1 1 calc R
C26 C 0.5436(12) -0.3727(10) 0.8637(5) 0.076(6) Uani 1 1 d .
H26A H 0.5201 -0.3284 0.8769 0.092 Uiso 1 1 calc R
H26B H 0.5974 -0.3752 0.8956 0.092 Uiso 1 1 calc R
C27 C 0.2466(8) -0.4409(7) 0.6641(5) 0.040(3) Uani 1 1 d .
H27A H 0.2245 -0.4547 0.6926 0.048 Uiso 1 1 calc R
C28 C 0.1740(8) -0.4446(7) 0.6172(5) 0.039(3) Uani 1 1 d .
H28A H 0.1041 -0.4620 0.6130 0.047 Uiso 1 1 calc R
C29 C 0.2037(8) -0.4218(7) 0.5737(6) 0.045(4) Uani 1 1 d .
H29A H 0.1542 -0.4239 0.5405 0.054 Uiso 1 1 calc R
C30 C 0.3079(7) -0.3964(6) 0.5820(5) 0.032(3) Uani 1 1 d .
H30A H 0.3307 -0.3795 0.5549 0.039 Uiso 1 1 calc R
C31 C 0.3777(7) -0.3966(6) 0.6312(4) 0.024(3) Uani 1 1 d .
C32 C 0.4930(7) -0.3737(6) 0.6417(4) 0.026(3) Uani 1 1 d .
C33 C 0.5379(8) -0.3595(7) 0.6021(5) 0.037(3) Uani 1 1 d .
H33A H 0.4965 -0.3662 0.5652 0.044 Uiso 1 1 calc R
C34 C 0.6464(7) -0.3348(6) 0.6167(4) 0.026(3) Uani 1 1 d .
H34A H 0.6780 -0.3250 0.5899 0.031 Uiso 1 1 calc R
C35 C 0.7030(8) -0.3258(7) 0.6704(5) 0.038(3) Uani 1 1 d .
H35A H 0.7749 -0.3083 0.6816 0.045 Uiso 1 1 calc R
C36 C 0.6539(7) -0.3427(6) 0.7100(5) 0.027(3) Uani 1 1 d .
H36A H 0.6949 -0.3375 0.7467 0.032 Uiso 1 1 calc R
O1W O 0.0933(7) -0.8396(6) 0.4255(4) 0.082(3) Uani 1 1 d .
O2W O 0.1066(8) 0.8994(7) 0.9370(4) 0.087(4) Uani 1 1 d .
O9W O 0.5705(11) -0.3393(9) 0.2010(6) 0.125(5) Uani 1 1 d .
O3W O 0.4382(5) -0.2888(4) 0.2252(3) 0.0225(17) Uani 1 1 d .
O4W O 0.2852(8) 0.1226(6) 0.4634(4) 0.073(3) Uani 1 1 d .
O5W O 0.5496(8) -0.2426(7) 0.5129(4) 0.087(4) Uani 1 1 d .
O6W O 0.2205(9) 0.7349(7) 0.7688(6) 0.104(5) Uani 1 1 d .
O7W O 0.0800(12) 1.0431(8) 0.9751(6) 0.129(6) Uani 1 1 d .
O8W O -0.1238(11) -0.9555(8) 0.3814(5) 0.116(5) Uani 1 1 d .
O10W O 0.0486(12) -0.0199(10) 0.3503(10) 0.076(6) Uani 0.50 1 d P
O11W O 0.3927(12) -0.2774(9) 0.1126(8) 0.062(6) Uani 0.50 1 d P
O12W O 0.6452(18) 0.7173(13) 0.1116(9) 0.096(9) Uani 0.50 1 d P
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'
Er Er -0.2586 4.9576 '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
O22 Er1 O31 72.4(2) . .
O22 Er1 O56 134.0(2) . .
O31 Er1 O56 75.0(2) . .
O22 Er1 O59 148.2(2) . .
O31 Er1 O59 137.8(2) . .
O56 Er1 O59 74.5(2) . .
O22 Er1 O15 75.0(2) . .
O31 Er1 O15 116.2(2) . .
O56 Er1 O15 150.09(19) . .
O59 Er1 O15 80.3(2) . .
O22 Er1 O65 72.5(2) . .
O31 Er1 O65 82.0(2) . .
O56 Er1 O65 71.5(2) . .
O59 Er1 O65 114.6(2) . .
O15 Er1 O65 135.2(2) . .
O22 Er1 O12 114.6(2) . .
O31 Er1 O12 73.8(2) . .
O56 Er1 O12 85.7(2) . .
O59 Er1 O12 75.4(2) . .
O15 Er1 O12 72.4(2) . .
O65 Er1 O12 150.4(2) . .
O22 Er1 O52 78.9(2) . .
O31 Er1 O52 145.72(19) . .
O56 Er1 O52 114.9(2) . .
O59 Er1 O52 74.8(2) . .
O15 Er1 O52 72.5(2) . .
O65 Er1 O52 71.64(19) . .
O12 Er1 O52 137.00(19) . .
O1 W1 O20 102.7(3) . .
O1 W1 O21 100.1(3) . .
O20 W1 O21 89.9(3) . .
O1 W1 O26 101.4(3) . .
O20 W1 O26 155.8(3) . .
O21 W1 O26 87.9(2) . .
O1 W1 O25 102.0(3) . .
O20 W1 O25 86.5(3) . .
O21 W1 O25 157.9(3) . .
O26 W1 O25 86.6(3) . .
O1 W1 O36 171.3(3) . .
O20 W1 O36 83.4(2) . .
O21 W1 O36 73.5(2) . .
O26 W1 O36 72.8(2) . .
O25 W1 O36 84.4(2) . .
O2 W2 O29 102.8(3) . .
O2 W2 O33 100.7(3) . .
O29 W2 O33 93.0(3) . .
O2 W2 O24 101.6(3) . .
O29 W2 O24 87.3(3) . .
O33 W2 O24 157.1(3) . .
O2 W2 O21 101.4(3) . .
O29 W2 O21 155.7(3) . .
O33 W2 O21 85.1(3) . .
O24 W2 O21 85.3(3) . .
O2 W2 O36 171.3(3) . .
O29 W2 O36 84.6(2) . .
O33 W2 O36 74.1(2) . .
O24 W2 O36 83.1(2) . .
O21 W2 O36 71.5(2) . .
O3 W3 O28 103.6(3) . .
O3 W3 O18 102.3(3) . .
O28 W3 O18 88.0(3) . .
O3 W3 O33 100.4(3) . .
O28 W3 O33 90.7(3) . .
O18 W3 O33 156.9(3) . .
O3 W3 O26 102.4(3) . .
O28 W3 O26 154.0(3) . .
O18 W3 O26 85.3(3) . .
O33 W3 O26 85.9(3) . .
O3 W3 O36 170.8(3) . .
O28 W3 O36 83.5(2) . .
O18 W3 O36 83.7(2) . .
O33 W3 O36 73.3(2) . .
O26 W3 O36 70.8(2) . .
O4 W4 O12 101.8(3) . .
O4 W4 O30 101.5(3) . .
O12 W4 O30 96.3(3) . .
O4 W4 O32 99.3(3) . .
O12 W4 O32 93.8(3) . .
O30 W4 O32 154.4(3) . .
O4 W4 O29 96.7(3) . .
O12 W4 O29 161.5(3) . .
O30 W4 O29 80.2(3) . .
O32 W4 O29 82.7(3) . .
O4 W4 O37 171.5(3) . .
O12 W4 O37 82.3(3) . .
O30 W4 O37 85.3(2) . .
O32 W4 O37 72.8(2) . .
O29 W4 O37 79.3(2) . .
O5 W5 O15 102.8(3) . .
O5 W5 O32 99.8(3) . .
O15 W5 O32 94.2(3) . .
O5 W5 O13 101.2(3) . .
O15 W5 O13 93.3(3) . .
O32 W5 O13 155.5(2) . .
O5 W5 O28 94.5(3) . .
O15 W5 O28 162.6(2) . .
O32 W5 O28 85.0(3) . .
O13 W5 O28 81.0(3) . .
O5 W5 O37 171.2(3) . .
O15 W5 O37 83.4(3) . .
O32 W5 O37 73.3(2) . .
O13 W5 O37 84.5(2) . .
O28 W5 O37 79.7(2) . .
O6 W6 O13 102.7(3) . .
O6 W6 O14 99.4(3) . .
O13 W6 O14 89.7(3) . .
O6 W6 O18 102.7(3) . .
O13 W6 O18 88.1(3) . .
O14 W6 O18 157.7(3) . .
O6 W6 O16 100.4(3) . .
O13 W6 O16 157.0(3) . .
O14 W6 O16 86.6(3) . .
O18 W6 O16 86.7(3) . .
O6 W6 O38 170.6(2) . .
O13 W6 O38 83.0(2) . .
O14 W6 O38 72.9(2) . .
O18 W6 O38 84.8(2) . .
O16 W6 O38 74.2(2) . .
O7 W7 O22 103.2(3) . .
O7 W7 O35 104.8(3) . .
O22 W7 O35 94.2(3) . .
O7 W7 O14 99.3(3) . .
O22 W7 O14 90.3(3) . .
O35 W7 O14 153.7(3) . .
O7 W7 O19 98.6(3) . .
O22 W7 O19 157.6(3) . .
O35 W7 O19 85.3(3) . .
O14 W7 O19 80.8(2) . .
O7 W7 O38 165.9(3) . .
O22 W7 O38 87.3(3) . .
O35 W7 O38 83.4(2) . .
O14 W7 O38 71.0(2) . .
O19 W7 O38 70.3(2) . .
O8 W8 O19 102.4(3) . .
O8 W8 O34 103.3(3) . .
O19 W8 O34 90.4(3) . .
O8 W8 O16 99.0(3) . .
O19 W8 O16 89.2(3) . .
O34 W8 O16 157.2(2) . .
O8 W8 O25 102.1(3) . .
O19 W8 O25 155.4(2) . .
O34 W8 O25 85.7(3) . .
O16 W8 O25 85.2(3) . .
O8 W8 O38 170.6(3) . .
O19 W8 O38 72.9(2) . .
O34 W8 O38 85.0(2) . .
O16 W8 O38 73.1(2) . .
O25 W8 O38 82.6(2) . .
O9 W9 O31 104.8(3) . .
O9 W9 O35 103.0(3) . .
O31 W9 O35 91.6(3) . .
O9 W9 O27 100.6(3) . .
O31 W9 O27 96.1(3) . .
O35 W9 O27 152.4(3) . .
O9 W9 O17 95.8(3) . .
O31 W9 O17 159.3(3) . .
O35 W9 O17 82.1(3) . .
O27 W9 O17 81.4(2) . .
O9 W9 O39 164.5(3) . .
O31 W9 O39 89.3(3) . .
O35 W9 O39 82.4(2) . .
O27 W9 O39 71.2(2) . .
O17 W9 O39 70.3(2) . .
O10 W10 O23 101.7(3) . .
O10 W10 O24 101.8(3) . .
O23 W10 O24 89.8(3) . .
O10 W10 O30 102.4(3) . .
O23 W10 O30 156.0(3) . .
O24 W10 O30 86.1(3) . .
O10 W10 O27 100.3(3) . .
O23 W10 O27 86.6(3) . .
O24 W10 O27 157.8(3) . .
O30 W10 O27 88.4(3) . .
O10 W10 O39 172.3(3) . .
O23 W10 O39 74.9(2) . .
O24 W10 O39 85.2(2) . .
O30 W10 O39 81.1(2) . .
O27 W10 O39 72.8(2) . .
O11 W11 O17 102.3(3) . .
O11 W11 O34 102.7(3) . .
O17 W11 O34 90.7(3) . .
O11 W11 O23 101.1(3) . .
O17 W11 O23 88.6(3) . .
O34 W11 O23 155.7(2) . .
O11 W11 O20 104.5(3) . .
O17 W11 O20 153.2(2) . .
O34 W11 O20 84.3(3) . .
O23 W11 O20 85.4(3) . .
O11 W11 O39 171.0(3) . .
O17 W11 O39 72.6(2) . .
O34 W11 O39 84.9(2) . .
O23 W11 O39 71.7(2) . .
O20 W11 O39 80.7(2) . .
O40 W12 O68 101.7(3) . .
O40 W12 O60 101.5(3) . .
O68 W12 O60 89.7(3) . .
O40 W12 O54 103.5(3) . .
O68 W12 O54 85.3(3) . .
O60 W12 O54 155.1(3) . .
O40 W12 O70 101.2(3) . .
O68 W12 O70 157.0(3) . .
O60 W12 O70 87.9(3) . .
O54 W12 O70 87.3(3) . .
O40 W12 O75 171.9(3) . .
O68 W12 O75 84.7(3) . .
O60 W12 O75 73.3(3) . .
O54 W12 O75 81.9(3) . .
O70 W12 O75 72.7(2) . .
O41 W13 O53 103.5(3) . .
O41 W13 O62 101.2(3) . .
O53 W13 O62 92.4(3) . .
O41 W13 O64 101.4(3) . .
O53 W13 O64 87.1(3) . .
O62 W13 O64 156.9(3) . .
O41 W13 O60 101.8(3) . .
O53 W13 O60 154.6(3) . .
O62 W13 O60 85.4(3) . .
O64 W13 O60 85.3(3) . .
O41 W13 O75 171.1(3) . .
O53 W13 O75 83.9(3) . .
O62 W13 O75 73.3(2) . .
O64 W13 O75 83.7(2) . .
O60 W13 O75 71.2(2) . .
O42 W14 O52 102.8(3) . .
O42 W14 O51 99.8(3) . .
O52 W14 O51 93.7(3) . .
O42 W14 O67 100.5(3) . .
O52 W14 O67 93.9(3) . .
O51 W14 O67 156.2(3) . .
O42 W14 O53 95.7(3) . .
O52 W14 O53 161.6(3) . .
O51 W14 O53 83.1(3) . .
O67 W14 O53 82.5(3) . .
O42 W14 O76 171.6(2) . .
O52 W14 O76 82.3(3) . .
O51 W14 O76 86.4(2) . .
O67 W14 O76 72.3(2) . .
O53 W14 O76 79.4(2) . .
O43 W15 O55 104.6(3) . .
O43 W15 O74 101.3(3) . .
O55 W15 O74 89.3(3) . .
O43 W15 O62 100.0(3) . .
O55 W15 O62 89.6(3) . .
O74 W15 O62 158.3(2) . .
O43 W15 O70 100.3(3) . .
O55 W15 O70 155.1(2) . .
O74 W15 O70 87.4(3) . .
O62 W15 O70 84.5(3) . .
O43 W15 O75 169.8(3) . .
O55 W15 O75 83.8(2) . .
O74 W15 O75 84.5(2) . .
O62 W15 O75 73.8(2) . .
O70 W15 O75 71.3(2) . .
O44 W16 O59 101.8(3) . .
O44 W16 O73 101.1(3) . .
O59 W16 O73 94.8(3) . .
O44 W16 O67 99.3(3) . .
O59 W16 O67 93.8(3) . .
O73 W16 O67 155.7(3) . .
O44 W16 O55 94.8(3) . .
O59 W16 O55 163.4(3) . .
O73 W16 O55 81.1(3) . .
O67 W16 O55 84.2(3) . .
O44 W16 O76 170.9(3) . .
O59 W16 O76 83.6(3) . .
O73 W16 O76 85.6(2) . .
O67 W16 O76 72.8(2) . .
O55 W16 O76 80.0(2) . .
O45 W17 O71 103.3(3) . .
O45 W17 O69 101.2(3) . .
O71 W17 O69 88.8(3) . .
O45 W17 O73 103.4(3) . .
O71 W17 O73 90.6(3) . .
O69 W17 O73 154.9(3) . .
O45 W17 O74 100.4(3) . .
O71 W17 O74 156.3(3) . .
O69 W17 O74 86.3(3) . .
O73 W17 O74 84.2(3) . .
O45 W17 O77 174.1(3) . .
O71 W17 O77 72.6(2) . .
O69 W17 O77 74.8(2) . .
O73 W17 O77 81.0(2) . .
O74 W17 O77 83.7(2) . .
O46 W18 O56 104.5(3) . .
O46 W18 O63 103.6(3) . .
O56 W18 O63 94.4(3) . .
O46 W18 O71 100.5(3) . .
O56 W18 O71 92.1(3) . .
O63 W18 O71 152.6(3) . .
O46 W18 O72 96.8(3) . .
O56 W18 O72 158.5(3) . .
O63 W18 O72 83.8(3) . .
O71 W18 O72 80.6(3) . .
O46 W18 O77 164.4(3) . .
O56 W18 O77 89.0(3) . .
O63 W18 O77 82.8(2) . .
O71 W18 O77 70.7(2) . .
O72 W18 O77 69.5(2) . .
O47 W19 O72 103.9(3) . .
O47 W19 O54 102.9(3) . .
O72 W19 O54 153.2(3) . .
O47 W19 O69 101.0(3) . .
O72 W19 O69 89.3(3) . .
O54 W19 O69 86.6(3) . .
O47 W19 O58 100.9(3) . .
O72 W19 O58 90.7(3) . .
O54 W19 O58 83.3(3) . .
O69 W19 O58 157.4(3) . .
O47 W19 O77 172.5(3) . .
O72 W19 O77 72.3(2) . .
O54 W19 O77 81.3(3) . .
O69 W19 O77 72.9(2) . .
O58 W19 O77 85.7(2) . .
O48 W20 O65 105.0(3) . .
O48 W20 O63 103.4(3) . .
O65 W20 O63 92.3(3) . .
O48 W20 O61 100.5(3) . .
O65 W20 O61 93.0(3) . .
O63 W20 O61 153.2(3) . .
O48 W20 O66 96.2(3) . .
O65 W20 O66 158.7(3) . .
O63 W20 O66 84.1(3) . .
O61 W20 O66 81.5(3) . .
O48 W20 O78 164.9(3) . .
O65 W20 O78 88.4(2) . .
O63 W20 O78 82.4(2) . .
O61 W20 O78 71.4(2) . .
O66 W20 O78 70.3(2) . .
O49 W21 O64 101.7(3) . .
O49 W21 O57 101.1(3) . .
O64 W21 O57 90.6(3) . .
O49 W21 O61 101.5(3) . .
O64 W21 O61 156.4(3) . .
O57 W21 O61 88.8(3) . .
O49 W21 O51 103.1(3) . .
O64 W21 O51 84.9(3) . .
O57 W21 O51 155.8(3) . .
O61 W21 O51 86.0(3) . .
O49 W21 O78 172.7(2) . .
O64 W21 O78 84.7(2) . .
O57 W21 O78 75.1(2) . .
O61 W21 O78 72.4(2) . .
O51 W21 O78 80.8(2) . .
O50 W22 O66 102.4(3) . .
O50 W22 O58 102.4(3) . .
O66 W22 O58 92.5(3) . .
O50 W22 O68 103.9(3) . .
O66 W22 O68 153.5(3) . .
O58 W22 O68 84.9(3) . .
O50 W22 O57 100.1(3) . .
O66 W22 O57 87.8(3) . .
O58 W22 O57 156.8(3) . .
O68 W22 O57 84.6(3) . .
O50 W22 O78 170.9(3) . .
O66 W22 O78 72.5(2) . .
O58 W22 O78 85.5(2) . .
O68 W22 O78 81.0(2) . .
O57 W22 O78 72.6(2) . .
O37 P1 O39 111.0(4) . .
O37 P1 O36 109.2(3) . .
O39 P1 O36 108.5(4) . .
O37 P1 O38 111.7(3) . .
O39 P1 O38 108.0(3) . .
O36 P1 O38 108.2(4) . .
O76 P2 O78 111.7(4) . .
O76 P2 O77 110.5(4) . .
O78 P2 O77 108.7(3) . .
O76 P2 O75 108.6(3) . .
O78 P2 O75 108.5(4) . .
O77 P2 O75 108.7(3) . .
N2 Cu1 N2 179.999(1) 2_565 .
N2 Cu1 N1 83.1(4) 2_565 2_565
N2 Cu1 N1 96.9(4) . 2_565
N2 Cu1 N1 96.9(4) 2_565 .
N2 Cu1 N1 83.1(4) . .
N1 Cu1 N1 179.998(1) 2_565 .
N5 Cu2 N6 83.8(4) . .
N5 Cu2 N4 97.0(4) . .
N6 Cu2 N4 178.3(4) . .
N5 Cu2 N3 178.9(4) . .
N6 Cu2 N3 95.1(4) . .
N4 Cu2 N3 84.0(4) . .
N10 Cu3 N7 96.0(4) . .
N10 Cu3 N9 84.7(4) . .
N7 Cu3 N9 179.0(4) . .
N10 Cu3 N8 174.8(4) . .
N7 Cu3 N8 84.8(4) . .
N9 Cu3 N8 94.4(4) . .
N12 Cu4 N13 97.6(4) . .
N12 Cu4 N14 177.8(4) . .
N13 Cu4 N14 83.6(4) . .
N12 Cu4 N11 81.0(4) . .
N13 Cu4 N11 169.0(4) . .
N14 Cu4 N11 97.5(4) . .
N12 Cu4 O1W 84.8(4) . .
N13 Cu4 O1W 93.4(4) . .
N14 Cu4 O1W 97.0(4) . .
N11 Cu4 O1W 97.4(4) . .
N15 Cu5 N15 179.998(1) . 2_656
N15 Cu5 N16 95.6(4) . 2_656
N15 Cu5 N16 84.4(4) 2_656 2_656
N15 Cu5 N16 84.4(4) . .
N15 Cu5 N16 95.6(4) 2_656 .
N16 Cu5 N16 180.000(3) 2_656 .
N17 Cu6 N20 96.2(4) . .
N17 Cu6 N19 175.1(4) . .
N20 Cu6 N19 82.2(3) . .
N17 Cu6 N18 84.7(4) . .
N20 Cu6 N18 172.9(4) . .
N19 Cu6 N18 97.5(4) . .
W4 O12 Er1 141.3(3) . .
W6 O13 W5 153.3(4) . .
W6 O14 W7 125.5(3) . .
W5 O15 Er1 140.4(3) . .
W6 O16 W8 123.6(3) . .
W11 O17 W9 126.9(3) . .
W6 O18 W3 147.8(4) . .
W8 O19 W7 126.8(3) . .
W1 O20 W11 152.9(4) . .
W1 O21 W2 124.0(3) . .
W7 O22 Er1 154.6(3) . .
W10 O23 W11 125.7(3) . .
W10 O24 W2 148.9(4) . .
W1 O25 W8 149.2(4) . .
W1 O26 W3 125.5(3) . .
W10 O27 W9 125.7(3) . .
W3 O28 W5 152.5(3) . .
W2 O29 W4 151.7(3) . .
W10 O30 W4 155.9(4) . .
W9 O31 Er1 159.0(4) . .
W5 O32 W4 119.6(3) . .
W2 O33 W3 124.1(3) . .
W11 O34 W8 152.5(4) . .
W7 O35 W9 143.1(3) . .
P1 O36 W1 128.2(3) . .
P1 O36 W2 123.8(3) . .
W1 O36 W2 90.9(2) . .
P1 O36 W3 123.6(3) . .
W1 O36 W3 90.7(2) . .
W2 O36 W3 88.31(19) . .
P1 O37 W5 130.3(4) . .
P1 O37 W4 129.1(4) . .
W5 O37 W4 91.16(18) . .
P1 O38 W6 125.0(3) . .
P1 O38 W7 123.9(4) . .
W6 O38 W7 90.4(2) . .
P1 O38 W8 127.5(3) . .
W6 O38 W8 88.77(19) . .
W7 O38 W8 89.98(18) . .
P1 O39 W10 126.2(3) . .
P1 O39 W9 124.8(4) . .
W10 O39 W9 90.3(2) . .
P1 O39 W11 126.3(4) . .
W10 O39 W11 87.52(19) . .
W9 O39 W11 90.08(18) . .
W14 O51 W21 153.5(4) . .
W14 O52 Er1 141.2(3) . .
W13 O53 W14 151.2(3) . .
W12 O54 W19 153.7(4) . .
W15 O55 W16 150.0(3) . .
W18 O56 Er1 156.6(3) . .
W21 O57 W22 125.1(3) . .
W22 O58 W19 152.3(3) . .
W16 O59 Er1 140.4(3) . .
W12 O60 W13 124.8(4) . .
W21 O61 W20 126.3(3) . .
W13 O62 W15 123.5(3) . .
W18 O63 W20 143.1(3) . .
W21 O64 W13 150.9(4) . .
W20 O65 Er1 157.8(3) . .
W22 O66 W20 127.2(3) . .
W14 O67 W16 120.2(3) . .
W12 O68 W22 151.8(4) . .
W17 O69 W19 124.7(3) . .
W12 O70 W15 124.4(3) . .
W17 O71 W18 126.7(3) . .
W19 O72 W18 127.3(3) . .
W16 O73 W17 156.4(4) . .
W15 O74 W17 149.3(4) . .
P2 O75 W12 127.9(3) . .
P2 O75 W15 123.5(3) . .
W12 O75 W15 91.5(2) . .
P2 O75 W13 123.2(3) . .
W12 O75 W13 90.6(2) . .
W15 O75 W13 89.18(18) . .
P2 O76 W16 129.7(3) . .
P2 O76 W14 128.4(4) . .
W16 O76 W14 92.2(2) . .
P2 O77 W17 126.9(3) . .
P2 O77 W18 124.7(3) . .
W17 O77 W18 89.9(2) . .
P2 O77 W19 125.6(4) . .
W17 O77 W19 87.2(2) . .
W18 O77 W19 90.91(19) . .
P2 O78 W21 126.9(3) . .
P2 O78 W20 124.4(4) . .
W21 O78 W20 89.9(2) . .
P2 O78 W22 126.7(4) . .
W21 O78 W22 86.96(19) . .
W20 O78 W22 90.03(17) . .
C1 N1 Cu1 108.3(7) . .
C1 N1 H1C 110.0 . .
Cu1 N1 H1C 110.0 . .
C1 N1 H1D 110.0 . .
Cu1 N1 H1D 110.0 . .
H1C N1 H1D 108.4 . .
C2 N2 Cu1 112.3(7) . .
C2 N2 H2C 109.1 . .
Cu1 N2 H2C 109.1 . .
C2 N2 H2D 109.1 . .
Cu1 N2 H2D 109.1 . .
H2C N2 H2D 107.9 . .
C3 N3 Cu2 109.4(8) . .
C3 N3 H3C 109.8 . .
Cu2 N3 H3C 109.8 . .
C3 N3 H3D 109.8 . .
Cu2 N3 H3D 109.8 . .
H3C N3 H3D 108.2 . .
C4 N4 Cu2 107.4(8) . .
C4 N4 H4C 110.2 . .
Cu2 N4 H4C 110.2 . .
C4 N4 H4D 110.2 . .
Cu2 N4 H4D 110.2 . .
H4C N4 H4D 108.5 . .
C5 N5 Cu2 108.7(7) . .
C5 N5 H5C 110.0 . .
Cu2 N5 H5C 110.0 . .
C5 N5 H5D 110.0 . .
Cu2 N5 H5D 110.0 . .
H5C N5 H5D 108.3 . .
C6 N6 Cu2 110.7(7) . .
C6 N6 H6C 109.5 . .
Cu2 N6 H6C 109.5 . .
C6 N6 H6D 109.5 . .
Cu2 N6 H6D 109.5 . .
H6C N6 H6D 108.1 . .
C8 N7 Cu3 109.4(8) . .
C8 N7 H7C 109.8 . .
Cu3 N7 H7C 109.8 . .
C8 N7 H7D 109.8 . .
Cu3 N7 H7D 109.8 . .
H7C N7 H7D 108.2 . .
C7 N8 Cu3 106.7(7) . .
C7 N8 H8C 110.4 . .
Cu3 N8 H8C 110.4 . .
C7 N8 H8D 110.4 . .
Cu3 N8 H8D 110.4 . .
H8C N8 H8D 108.6 . .
C9 N9 Cu3 111.4(7) . .
C9 N9 H9C 109.3 . .
Cu3 N9 H9C 109.3 . .
C9 N9 H9D 109.3 . .
Cu3 N9 H9D 109.3 . .
H9C N9 H9D 108.0 . .
C10 N10 Cu3 106.1(8) . .
C10 N10 H10C 110.5 . .
Cu3 N10 H10C 110.5 . .
C10 N10 H10D 110.5 . .
Cu3 N10 H10D 110.5 . .
H10C N10 H10D 108.7 . .
C15 N11 C11 117.3(10) . .
C15 N11 Cu4 115.3(8) . .
C11 N11 Cu4 127.5(7) . .
C20 N12 C16 118.4(11) . .
C20 N12 Cu4 125.6(8) . .
C16 N12 Cu4 115.2(8) . .
C21 N13 Cu4 110.7(8) . .
C21 N13 H13B 109.5 . .
Cu4 N13 H13B 109.5 . .
C21 N13 H13C 109.5 . .
Cu4 N13 H13C 109.5 . .
H13B N13 H13C 108.1 . .
C22 N14 Cu4 109.6(8) . .
C22 N14 H14B 109.8 . .
Cu4 N14 H14B 109.8 . .
C22 N14 H14C 109.8 . .
Cu4 N14 H14C 109.8 . .
H14B N14 H14C 108.2 . .
C23 N15 Cu5 107.9(7) . .
C23 N15 H15A 110.1 . .
Cu5 N15 H15A 110.1 . .
C23 N15 H15B 110.1 . .
Cu5 N15 H15B 110.1 . .
H15A N15 H15B 108.4 . .
C24 N16 Cu5 108.3(8) . .
C24 N16 H16A 110.0 . .
Cu5 N16 H16A 110.0 . .
C24 N16 H16B 110.0 . .
Cu5 N16 H16B 110.0 . .
H16A N16 H16B 108.4 . .
C26 N17 Cu6 107.6(7) . .
C26 N17 H17B 110.2 . .
Cu6 N17 H17B 110.2 . .
C26 N17 H17C 110.2 . .
Cu6 N17 H17C 110.2 . .
H17B N17 H17C 108.5 . .
C25 N18 Cu6 112.0(8) . .
C25 N18 H18B 109.2 . .
Cu6 N18 H18B 109.2 . .
C25 N18 H18C 109.2 . .
Cu6 N18 H18C 109.2 . .
H18B N18 H18C 107.9 . .
C27 N19 C31 114.9(9) . .
C27 N19 Cu6 130.1(8) . .
C31 N19 Cu6 114.3(6) . .
C36 N20 C32 117.3(9) . .
C36 N20 Cu6 128.3(7) . .
C32 N20 Cu6 114.3(6) . .
C2 C1 N1 112.7(10) . .
C2 C1 H1A 109.1 . .
N1 C1 H1A 109.1 . .
C2 C1 H1B 109.1 . .
N1 C1 H1B 109.1 . .
H1A C1 H1B 107.8 . .
C1 C2 N2 112.1(12) . .
C1 C2 H2A 109.2 . .
N2 C2 H2A 109.2 . .
C1 C2 H2B 109.2 . .
N2 C2 H2B 109.2 . .
H2A C2 H2B 107.9 . .
C4 C3 N3 109.7(13) . .
C4 C3 H3A 109.7 . .
N3 C3 H3A 109.7 . .
C4 C3 H3B 109.7 . .
N3 C3 H3B 109.7 . .
H3A C3 H3B 108.2 . .
N4 C4 C3 108.6(11) . .
N4 C4 H4A 110.0 . .
C3 C4 H4A 110.0 . .
N4 C4 H4B 110.0 . .
C3 C4 H4B 110.0 . .
H4A C4 H4B 108.3 . .
C6 C5 N5 110.8(12) . .
C6 C5 H5A 109.5 . .
N5 C5 H5A 109.5 . .
C6 C5 H5B 109.5 . .
N5 C5 H5B 109.5 . .
H5A C5 H5B 108.1 . .
N6 C6 C5 109.8(12) . .
N6 C6 H6A 109.7 . .
C5 C6 H6A 109.7 . .
N6 C6 H6B 109.7 . .
C5 C6 H6B 109.7 . .
H6A C6 H6B 108.2 . .
N8 C7 C8 110.7(8) . .
N8 C7 H7A 109.5 . .
C8 C7 H7A 109.5 . .
N8 C7 H7B 109.5 . .
C8 C7 H7B 109.5 . .
H7A C7 H7B 108.1 . .
N7 C8 C7 107.3(10) . .
N7 C8 H8A 110.3 . .
C7 C8 H8A 110.3 . .
N7 C8 H8B 110.3 . .
C7 C8 H8B 110.3 . .
H8A C8 H8B 108.5 . .
C10 C9 N9 106.6(10) . .
C10 C9 H9A 110.4 . .
N9 C9 H9A 110.4 . .
C10 C9 H9B 110.4 . .
N9 C9 H9B 110.4 . .
H9A C9 H9B 108.6 . .
C9 C10 N10 109.2(10) . .
C9 C10 H10A 109.8 . .
N10 C10 H10A 109.8 . .
C9 C10 H10B 109.8 . .
N10 C10 H10B 109.8 . .
H10A C10 H10B 108.3 . .
N11 C11 C12 120.9(12) . .
N11 C11 H11A 119.6 . .
C12 C11 H11A 119.6 . .
C13 C12 C11 121.0(15) . .
C13 C12 H12A 119.5 . .
C11 C12 H12A 119.5 . .
C12 C13 C14 119.7(12) . .
C12 C13 H13A 120.1 . .
C14 C13 H13A 120.1 . .
C15 C14 C13 118.5(13) . .
C15 C14 H14A 120.8 . .
C13 C14 H14A 120.8 . .
N11 C15 C14 122.6(13) . .
N11 C15 C16 113.0(9) . .
C14 C15 C16 124.2(12) . .
N12 C16 C17 123.4(13) . .
N12 C16 C15 115.0(10) . .
C17 C16 C15 121.6(11) . .
C18 C17 C16 117.7(12) . .
C18 C17 H17A 121.2 . .
C16 C17 H17A 121.2 . .
C17 C18 C19 120.1(13) . .
C17 C18 H18A 119.9 . .
C19 C18 H18A 119.9 . .
C20 C19 C18 116.9(14) . .
C20 C19 H19A 121.5 . .
C18 C19 H19A 121.5 . .
N12 C20 C19 123.5(12) . .
N12 C20 H20A 118.3 . .
C19 C20 H20A 118.3 . .
N13 C21 C22 107.0(9) . .
N13 C21 H21A 110.3 . .
C22 C21 H21A 110.3 . .
N13 C21 H21B 110.3 . .
C22 C21 H21B 110.3 . .
H21A C21 H21B 108.6 . .
N14 C22 C21 106.2(8) . .
N14 C22 H22A 110.5 . .
C21 C22 H22A 110.5 . .
N14 C22 H22B 110.5 . .
C21 C22 H22B 110.5 . .
H22A C22 H22B 108.7 . .
C24 C23 N15 107.7(9) . .
C24 C23 H23A 110.2 . .
N15 C23 H23A 110.2 . .
C24 C23 H23B 110.2 . .
N15 C23 H23B 110.2 . .
H23A C23 H23B 108.5 . .
C23 C24 N16 111.1(10) . .
C23 C24 H24A 109.4 . .
N16 C24 H24A 109.4 . .
C23 C24 H24B 109.4 . .
N16 C24 H24B 109.4 . .
H24A C24 H24B 108.0 . .
N18 C25 C26 106.6(13) . .
N18 C25 H25A 110.4 . .
C26 C25 H25A 110.4 . .
N18 C25 H25B 110.4 . .
C26 C25 H25B 110.4 . .
H25A C25 H25B 108.6 . .
N17 C26 C25 111.1(11) . .
N17 C26 H26A 109.4 . .
C25 C26 H26A 109.4 . .
N17 C26 H26B 109.4 . .
C25 C26 H26B 109.4 . .
H26A C26 H26B 108.0 . .
C28 C27 N19 125.1(12) . .
C28 C27 H27A 117.4 . .
N19 C27 H27A 117.4 . .
C27 C28 C29 119.4(10) . .
C27 C28 H28A 120.3 . .
C29 C28 H28A 120.3 . .
C30 C29 C28 118.0(11) . .
C30 C29 H29A 121.0 . .
C28 C29 H29A 121.0 . .
C29 C30 C31 118.6(12) . .
C29 C30 H30A 120.7 . .
C31 C30 H30A 120.7 . .
N19 C31 C30 124.0(9) . .
N19 C31 C32 114.3(9) . .
C30 C31 C32 121.6(10) . .
C33 C32 N20 121.9(9) . .
C33 C32 C31 124.3(9) . .
N20 C32 C31 113.8(9) . .
C32 C33 C34 120.3(10) . .
C32 C33 H33A 119.8 . .
C34 C33 H33A 119.8 . .
C35 C34 C33 117.8(11) . .
C35 C34 H34A 121.1 . .
C33 C34 H34A 121.1 . .
C34 C35 C36 120.3(10) . .
C34 C35 H35A 119.9 . .
C36 C35 H35A 119.9 . .
N20 C36 C35 122.4(10) . .
N20 C36 H36A 118.8 . .
C35 C36 H36A 118.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O22 2.316(6) .
Er1 O31 2.330(6) .
Er1 O56 2.361(7) .
Er1 O59 2.362(6) .
Er1 O15 2.382(6) .
Er1 O65 2.384(6) .
Er1 O12 2.387(6) .
Er1 O52 2.389(6) .
W1 O1 1.735(7) .
W1 O20 1.890(6) .
W1 O21 1.920(6) .
W1 O26 1.923(6) .
W1 O25 1.928(6) .
W1 O36 2.390(6) .
W2 O2 1.709(7) .
W2 O29 1.830(6) .
W2 O33 1.918(6) .
W2 O24 1.937(6) .
W2 O21 1.977(6) .
W2 O36 2.439(6) .
W3 O3 1.706(7) .
W3 O28 1.840(6) .
W3 O18 1.925(6) .
W3 O33 1.942(6) .
W3 O26 1.955(6) .
W3 O36 2.457(6) .
W4 O4 1.728(6) .
W4 O12 1.768(7) .
W4 O30 1.913(6) .
W4 O32 1.944(6) .
W4 O29 2.080(7) .
W4 O37 2.347(6) .
W5 O5 1.740(6) .
W5 O15 1.758(7) .
W5 O32 1.928(6) .
W5 O13 1.969(5) .
W5 O28 2.074(7) .
W5 O37 2.338(5) .
W6 O6 1.716(6) .
W6 O13 1.882(5) .
W6 O14 1.907(6) .
W6 O18 1.907(7) .
W6 O16 1.938(6) .
W6 O38 2.422(6) .
W7 O7 1.710(7) .
W7 O22 1.773(6) .
W7 O35 1.901(6) .
W7 O14 1.985(6) .
W7 O19 2.040(6) .
W7 O38 2.454(7) .
W8 O8 1.714(6) .
W8 O19 1.847(7) .
W8 O34 1.910(6) .
W8 O16 1.941(6) .
W8 O25 1.940(7) .
W8 O38 2.464(5) .
W9 O9 1.700(7) .
W9 O31 1.747(6) .
W9 O35 1.924(6) .
W9 O27 1.957(6) .
W9 O17 2.080(6) .
W9 O39 2.457(7) .
W10 O10 1.718(6) .
W10 O23 1.882(6) .
W10 O24 1.884(7) .
W10 O30 1.902(6) .
W10 O27 1.923(7) .
W10 O39 2.414(6) .
W11 O11 1.706(7) .
W11 O17 1.844(8) .
W11 O34 1.909(6) .
W11 O23 1.944(6) .
W11 O20 1.947(7) .
W11 O39 2.506(6) .
W12 O40 1.718(8) .
W12 O68 1.876(6) .
W12 O60 1.915(6) .
W12 O54 1.919(7) .
W12 O70 1.929(6) .
W12 O75 2.382(7) .
W13 O41 1.709(6) .
W13 O53 1.839(7) .
W13 O62 1.936(6) .
W13 O64 1.941(6) .
W13 O60 1.959(7) .
W13 O75 2.445(6) .
W14 O42 1.724(7) .
W14 O52 1.769(6) .
W14 O51 1.909(6) .
W14 O67 1.937(5) .
W14 O53 2.044(7) .
W14 O76 2.345(6) .
W15 O43 1.721(6) .
W15 O55 1.856(7) .
W15 O74 1.889(6) .
W15 O62 1.941(6) .
W15 O70 1.960(7) .
W15 O75 2.420(5) .
W16 O44 1.716(6) .
W16 O59 1.767(7) .
W16 O73 1.918(6) .
W16 O67 1.941(6) .
W16 O55 2.050(7) .
W16 O76 2.320(5) .
W17 O45 1.738(6) .
W17 O71 1.867(6) .
W17 O69 1.903(6) .
W17 O73 1.921(6) .
W17 O74 1.942(7) .
W17 O77 2.433(6) .
W18 O46 1.710(7) .
W18 O56 1.752(7) .
W18 O63 1.906(6) .
W18 O71 1.985(6) .
W18 O72 2.100(7) .
W18 O77 2.439(6) .
W19 O47 1.714(7) .
W19 O72 1.820(7) .
W19 O54 1.924(7) .
W19 O69 1.933(6) .
W19 O58 1.936(6) .
W19 O77 2.494(6) .
W20 O48 1.690(6) .
W20 O65 1.764(6) .
W20 O63 1.923(6) .
W20 O61 1.964(6) .
W20 O66 2.078(7) .
W20 O78 2.454(6) .
W21 O49 1.718(7) .
W21 O64 1.892(6) .
W21 O57 1.891(6) .
W21 O61 1.914(6) .
W21 O51 1.942(6) .
W21 O78 2.445(6) .
W22 O50 1.689(7) .
W22 O66 1.841(7) .
W22 O58 1.884(7) .
W22 O68 1.951(6) .
W22 O57 1.952(6) .
W22 O78 2.510(6) .
P1 O37 1.511(6) .
P1 O39 1.541(6) .
P1 O36 1.542(7) .
P1 O38 1.552(6) .
P2 O76 1.518(7) .
P2 O78 1.527(6) .
P2 O77 1.548(6) .
P2 O75 1.568(7) .
Cu1 N2 2.023(9) 2_565
Cu1 N2 2.023(9) .
Cu1 N1 2.034(9) 2_565
Cu1 N1 2.034(9) .
Cu2 N5 1.988(10) .
Cu2 N6 2.022(10) .
Cu2 N4 2.024(9) .
Cu2 N3 2.033(9) .
Cu3 N10 1.996(8) .
Cu3 N7 2.015(10) .
Cu3 N9 2.020(9) .
Cu3 N8 2.033(8) .
Cu4 N12 2.009(10) .
Cu4 N13 2.017(8) .
Cu4 N14 2.023(10) .
Cu4 N11 2.026(8) .
Cu4 O1W 2.314(9) .
Cu5 N15 2.003(9) .
Cu5 N15 2.003(9) 2_656
Cu5 N16 2.031(9) 2_656
Cu5 N16 2.031(9) .
Cu6 N17 1.994(8) .
Cu6 N20 2.000(8) .
Cu6 N19 2.004(8) .
Cu6 N18 2.011(10) .
N1 C1 1.463(15) .
N1 H1C 0.9000 .
N1 H1D 0.9000 .
N2 C2 1.465(16) .
N2 H2C 0.9000 .
N2 H2D 0.9000 .
N3 C3 1.491(18) .
N3 H3C 0.9000 .
N3 H3D 0.9000 .
N4 C4 1.463(16) .
N4 H4C 0.9000 .
N4 H4D 0.9000 .
N5 C5 1.471(16) .
N5 H5C 0.9000 .
N5 H5D 0.9000 .
N6 C6 1.445(15) .
N6 H6C 0.9000 .
N6 H6D 0.9000 .
N7 C8 1.455(14) .
N7 H7C 0.9000 .
N7 H7D 0.9000 .
N8 C7 1.465(14) .
N8 H8C 0.9000 .
N8 H8D 0.9000 .
N9 C9 1.490(12) .
N9 H9C 0.9000 .
N9 H9D 0.9000 .
N10 C10 1.530(18) .
N10 H10C 0.9000 .
N10 H10D 0.9000 .
N11 C15 1.349(14) .
N11 C11 1.359(17) .
N12 C20 1.310(16) .
N12 C16 1.332(13) .
N13 C21 1.478(15) .
N13 H13B 0.9000 .
N13 H13C 0.9000 .
N14 C22 1.467(13) .
N14 H14B 0.9000 .
N14 H14C 0.9000 .
N15 C23 1.491(14) .
N15 H15A 0.9000 .
N15 H15B 0.9000 .
N16 C24 1.469(17) .
N16 H16A 0.9000 .
N16 H16B 0.9000 .
N17 C26 1.466(17) .
N17 H17B 0.9000 .
N17 H17C 0.9000 .
N18 C25 1.450(16) .
N18 H18B 0.9000 .
N18 H18C 0.9000 .
N19 C27 1.349(13) .
N19 C31 1.365(14) .
N20 C36 1.328(12) .
N20 C32 1.381(12) .
C1 C2 1.458(19) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.487(18) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.46(2) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.502(17) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.485(18) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.375(16) .
C11 H11A 0.9300 .
C12 C13 1.308(18) .
C12 H12A 0.9300 .
C13 C14 1.39(2) .
C13 H13A 0.9300 .
C14 C15 1.354(16) .
C14 H14A 0.9300 .
C15 C16 1.525(19) .
C16 C17 1.388(17) .
C17 C18 1.35(2) .
C17 H17A 0.9300 .
C18 C19 1.416(18) .
C18 H18A 0.9300 .
C19 C20 1.381(17) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C21 C22 1.552(18) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.459(17) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.52(2) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.326(15) .
C27 H27A 0.9300 .
C28 C29 1.406(19) .
C28 H28A 0.9300 .
C29 C30 1.373(14) .
C29 H29A 0.9300 .
C30 C31 1.375(14) .
C30 H30A 0.9300 .
C31 C32 1.502(13) .
C32 C33 1.359(16) .
C33 C34 1.405(14) .
C33 H33A 0.9300 .
C34 C35 1.339(14) .
C34 H34A 0.9300 .
C35 C36 1.412(16) .
C35 H35A 0.9300 .
C36 H36A 0.9300 .
