#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/06/4500691.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_4500691
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            'C26 H80 Ce Cu3.5 N18 O80 P2 W22'
_chemical_formula_weight         6393.95
_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                95.816(11)
_cell_angle_beta                 93.135(11)
_cell_angle_gamma                96.147(12)
_cell_formula_units_Z            2
_cell_length_a                   12.923(8)
_cell_length_b                   19.427(13)
_cell_length_c                   21.115(14)
_cell_measurement_reflns_used    4687
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.31
_cell_volume                     5232(6)
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0787
_diffrn_reflns_av_sigmaI/netI    0.1828
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25472
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    25.328
_exptl_absorpt_correction_T_max  0.1510
_exptl_absorpt_correction_T_min  0.0612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    4.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5631
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.705
_refine_diff_density_min         -4.574
_refine_diff_density_rms         0.658
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1339
_refine_ls_number_reflns         18017
_refine_ls_number_restraints     609
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1637
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0405P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1545
_reflns_number_gt                9454
_reflns_number_total             18017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2001249_si_001.cif
_cod_data_source_block           1
_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_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C26 H80 Ce Cu3.50 N18 O80 P2 W22'
_cod_database_code               4500691
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
W1 W -0.24393(4) 0.68647(3) 0.74997(2) 0.01282(15) Uani 1 1 d .
W2 W -0.17419(4) 0.67708(3) 0.59766(2) 0.01196(15) Uani 1 1 d .
W3 W -0.09951(4) 0.55724(3) 0.69514(3) 0.01426(15) Uani 1 1 d .
W4 W -0.04418(4) 0.74081(3) 0.88207(2) 0.01449(15) Uani 1 1 d .
W5 W 0.09859(4) 0.61110(3) 0.82878(3) 0.01427(15) Uani 1 1 d .
W6 W 0.20886(4) 0.78541(3) 0.85013(2) 0.01291(15) Uani 1 1 d .
W7 W 0.17642(4) 0.60313(3) 0.66254(3) 0.01386(15) Uani 1 1 d .
W8 W 0.28626(4) 0.77644(3) 0.68713(2) 0.01372(15) Uani 1 1 d .
W9 W 0.10068(4) 0.72172(3) 0.56596(2) 0.01404(15) Uani 1 1 d .
W10 W -0.05421(4) 0.86412(3) 0.62403(2) 0.01284(15) Uani 1 1 d .
W11 W -0.11910(4) 0.87365(3) 0.77657(2) 0.01289(15) Uani 1 1 d .
W12 W 0.12877(4) 1.15828(3) 0.74111(3) 0.01486(15) Uani 1 1 d .
W13 W 0.22091(4) 1.12221(3) 0.88394(2) 0.01529(15) Uani 1 1 d .
W14 W 0.32245(4) 1.32028(3) 0.75561(3) 0.01731(16) Uani 1 1 d .
W15 W 0.41928(4) 1.28196(3) 0.89870(3) 0.01999(17) Uani 1 1 d .
W16 W 0.50688(4) 1.11004(3) 0.91399(3) 0.01773(16) Uani 1 1 d .
W17 W 0.58269(4) 1.30568(3) 0.77931(3) 0.02049(17) Uani 1 1 d .
W18 W 0.67156(4) 1.13137(3) 0.79580(3) 0.01925(16) Uani 1 1 d .
W19 W 0.57220(4) 1.17416(3) 0.63877(3) 0.02016(17) Uani 1 1 d .
W20 W 0.48672(4) 0.98469(3) 0.78512(3) 0.01534(15) Uani 1 1 d .
W21 W 0.38704(4) 1.02751(3) 0.63110(2) 0.01469(15) Uani 1 1 d .
W22 W 0.31280(4) 1.19100(3) 0.61559(2) 0.01719(16) Uani 1 1 d .
Ce1 Ce 0.16752(5) 0.95828(4) 0.75103(3) 0.0143(2) Uani 1 1 d .
P1 P 0.0196(2) 0.73614(16) 0.72239(14) 0.004 Uiso 1 1 d U
P2 P 0.3992(2) 1.15163(16) 0.76672(14) 0.003 Uiso 1 1 d U
Cu1 Cu -0.47036(12) 0.67350(9) 0.85962(8) 0.0247(5) Uani 1 1 d .
Cu2 Cu 0.25229(12) 0.44898(9) 0.54820(8) 0.0224(5) Uani 1 1 d .
Cu3 Cu 0.0000 1.0000 0.5000 0.0348(8) Uani 1 2 d S
Cu4 Cu 0.1158(2) 0.65308(14) 0.12883(15) 0.1106(12) Uani 1 1 d .
O1 O -0.3677(6) 0.6776(4) 0.7776(4) 0.0167(7) Uani 1 1 d U
O2 O -0.2585(6) 0.6560(4) 0.5295(3) 0.0072(6) Uani 1 1 d U
O3 O -0.1344(6) 0.4683(4) 0.6874(4) 0.0168(7) Uani 1 1 d U
O4 O -0.0978(6) 0.7483(4) 0.9525(4) 0.0194(7) Uani 1 1 d U
O5 O 0.1240(7) 0.5423(5) 0.8656(4) 0.0276(7) Uani 1 1 d U
O6 O 0.3117(6) 0.8081(4) 0.9062(4) 0.0187(7) Uani 1 1 d U
O7 O 0.2323(7) 0.5294(4) 0.6438(4) 0.0219(7) Uani 1 1 d U
O8 O 0.4189(7) 0.7983(5) 0.6828(4) 0.0339(7) Uani 1 1 d U
O9 O 0.1113(6) 0.7205(4) 0.4852(4) 0.0172(7) Uani 1 1 d U
O10 O -0.1086(6) 0.9018(4) 0.5601(4) 0.021(3) Uani 1 1 d .
O11 O -0.2155(6) 0.9158(4) 0.8099(4) 0.0212(7) Uani 1 1 d U
O12 O 0.0504(6) 0.9281(4) 0.6537(4) 0.0196(7) Uani 1 1 d U
O13 O 0.0933(6) 0.7808(4) 0.9059(4) 0.0161(7) Uani 1 1 d U
O14 O 0.2378(6) 0.7627(4) 0.6003(4) 0.0126(6) Uani 1 1 d U
O15 O -0.0135(6) 0.9364(5) 0.7867(4) 0.030(3) Uani 1 1 d .
O16 O -0.0243(7) 0.5705(4) 0.7762(4) 0.022(3) Uani 1 1 d .
O17 O -0.2174(6) 0.7784(4) 0.7517(4) 0.0205(7) Uani 1 1 d U
O18 O 0.0425(7) 0.8036(5) 0.5862(4) 0.0277(7) Uani 1 1 d U
O19 O 0.2351(6) 0.8545(4) 0.6986(4) 0.0135(6) Uani 1 1 d U
O20 O 0.0281(7) 0.5664(4) 0.6581(4) 0.023(3) Uani 1 1 d .
O21 O -0.1606(6) 0.6943(4) 0.8284(4) 0.0165(7) Uani 1 1 d U
O22 O -0.0401(6) 0.6727(4) 0.5665(4) 0.0153(6) Uani 1 1 d U
O23 O 0.1423(6) 0.6319(4) 0.5790(4) 0.0113(6) Uani 1 1 d U
O24 O -0.1498(6) 0.7712(4) 0.6082(4) 0.0125(6) Uani 1 1 d U
O25 O -0.2737(6) 0.6796(4) 0.6592(4) 0.0121(6) Uani 1 1 d U
O26 O 0.1983(6) 0.6840(4) 0.8611(3) 0.0079(6) Uani 1 1 d U
O27 O -0.1441(6) 0.8852(4) 0.6882(3) 0.0093(6) Uani 1 1 d U
O28 O 0.1814(6) 0.8660(4) 0.8287(4) 0.0120(6) Uani 1 1 d U
O29 O 0.0030(6) 0.6519(4) 0.8849(4) 0.0188(7) Uani 1 1 d U
O30 O 0.2741(6) 0.7633(4) 0.7754(4) 0.0127(6) Uani 1 1 d U
O31 O -0.2141(6) 0.5899(4) 0.7384(4) 0.0145(6) Uani 1 1 d U
O32 O 0.2870(6) 0.6705(4) 0.6748(3) 0.0100(6) Uani 1 1 d U
O33 O 0.1695(6) 0.6010(4) 0.7526(3) 0.0072(6) Uani 1 1 d U
O34 O -0.1657(6) 0.5841(4) 0.6173(4) 0.0104(6) Uani 1 1 d U
O35 O -0.0766(6) 0.8216(4) 0.8466(4) 0.0197(7) Uani 1 1 d U
O36 O -0.0799(5) 0.6858(4) 0.7028(3) 0.0034(17) Uiso 1 1 d .
O37 O 0.0546(6) 0.7252(4) 0.7898(3) 0.0064(3) Uani 1 1 d U
O38 O 0.1037(5) 0.7179(4) 0.6799(3) 0.0045(4) Uiso 1 1 d U
O39 O -0.0067(6) 0.8132(4) 0.7185(3) 0.0090(6) Uani 1 1 d U
O40 O 0.0091(7) 1.1856(5) 0.7216(4) 0.0245(7) Uani 1 1 d U
O41 O 0.1621(6) 1.1272(4) 0.9552(4) 0.0140(6) Uani 1 1 d U
O42 O 0.2675(7) 1.3906(5) 0.7368(4) 0.0299(7) Uani 1 1 d U
O43 O 0.4216(8) 1.3315(6) 0.9696(4) 0.048(4) Uani 1 1 d .
O44 O 0.5337(7) 1.0997(5) 0.9923(4) 0.0328(7) Uani 1 1 d U
O45 O 0.6872(7) 1.3683(5) 0.7791(4) 0.0252(7) Uani 1 1 d U
O46 O 0.8025(7) 1.1384(5) 0.8035(4) 0.0240(7) Uani 1 1 d U
O47 O 0.6668(7) 1.1915(4) 0.5899(4) 0.0214(7) Uani 1 1 d U
O48 O 0.5204(6) 0.9033(4) 0.7821(4) 0.0178(5) Uani 1 1 d U
O49 O 0.2528(7) 1.2199(5) 0.5505(4) 0.037(3) Uani 1 1 d .
O50 O 0.3888(7) 0.9611(4) 0.5696(4) 0.0222(7) Uani 1 1 d U
O51 O 0.5069(6) 1.0178(5) 0.8768(4) 0.027(3) Uani 1 1 d .
O52 O 0.2741(7) 1.0096(4) 0.6707(4) 0.0240(7) Uani 1 1 d U
O53 O 0.4699(7) 1.3552(5) 0.7523(4) 0.034(3) Uani 1 1 d .
O54 O 0.5205(7) 1.0845(5) 0.6055(4) 0.0239(7) Uani 1 1 d U
O55 O 0.6460(7) 1.1294(5) 0.8809(4) 0.0244(7) Uani 1 1 d U
O56 O 0.3011(7) 1.2197(4) 0.8995(4) 0.0236(7) Uani 1 1 d U
O57 O 0.5786(7) 1.2573(5) 0.6979(4) 0.0287(7) Uani 1 1 d U
O58 O 0.3578(6) 1.1000(4) 0.9097(4) 0.0150(6) Uani 1 1 d U
O59 O 0.4591(7) 1.2060(5) 0.5947(4) 0.0264(7) Uani 1 1 d U
O60 O 0.3483(7) 1.3396(5) 0.8452(4) 0.0306(7) Uani 1 1 d U
O61 O 0.6333(7) 1.0367(5) 0.7854(4) 0.0262(7) Uani 1 1 d U
O62 O 0.5444(7) 1.3224(5) 0.8635(4) 0.0250(7) Uani 1 1 d U
O63 O 0.2094(6) 1.2552(4) 0.7623(4) 0.0116(6) Uani 1 1 d U
O64 O 0.6451(6) 1.1358(4) 0.7090(4) 0.0164(7) Uani 1 1 d U
O65 O 0.0964(6) 1.0675(4) 0.7293(4) 0.0109(6) Uani 1 1 d U
O66 O 0.3200(7) 1.0977(5) 0.5838(4) 0.0256(7) Uani 1 1 d U
O67 O 0.4952(7) 1.2047(4) 0.9188(4) 0.0216(7) Uani 1 1 d U
O68 O 0.3506(6) 0.9720(4) 0.7905(4) 0.0199(7) Uani 1 1 d U
O69 O 0.1209(6) 1.1635(4) 0.8306(4) 0.0139(6) Uani 1 1 d U
O70 O 0.3349(6) 1.2754(4) 0.6718(4) 0.0138(6) Uani 1 1 d U
O71 O 0.2019(6) 1.1618(4) 0.6634(4) 0.0140(6) Uani 1 1 d U
O72 O 0.1793(6) 1.0338(4) 0.8552(4) 0.0195(7) Uani 1 1 d U
O73 O 0.4786(6) 1.0010(4) 0.6975(3) 0.0082(3) Uani 1 1 d U
O74 O 0.6457(7) 1.2286(4) 0.8054(4) 0.0214(7) Uani 1 1 d U
O75 O 0.2903(5) 1.1266(4) 0.7854(3) 0.0043(5) Uani 1 1 d U
O76 O 0.4229(6) 1.2317(4) 0.7895(4) 0.0117(6) Uani 1 1 d U
O77 O 0.4804(6) 1.1128(4) 0.8032(4) 0.0204(7) Uani 1 1 d U
O78 O 0.4090(6) 1.1411(4) 0.6962(4) 0.0121(6) Uani 1 1 d U
N1 N -0.3417(8) 0.7089(6) 0.9174(5) 0.0286(7) Uani 1 1 d U
H1C H -0.3449 0.6902 0.9546 0.034 Uiso 1 1 calc R
H1D H -0.2841 0.6971 0.8988 0.034 Uiso 1 1 calc R
N2 N -0.4908(8) 0.7777(5) 0.8563(5) 0.0260(7) Uani 1 1 d U
H2C H -0.5083 0.7857 0.8161 0.031 Uiso 1 1 calc R
H2D H -0.5420 0.7894 0.8812 0.031 Uiso 1 1 calc R
N3 N -0.5926(8) 0.6345(6) 0.8047(5) 0.034(4) Uani 1 1 d .
H3C H -0.6490 0.6524 0.8198 0.041 Uiso 1 1 calc R
H3D H -0.5849 0.6475 0.7654 0.041 Uiso 1 1 calc R
N4 N -0.4631(9) 0.5737(6) 0.8771(6) 0.039(3) Uani 1 1 d U
H4C H -0.4035 0.5588 0.8637 0.046 Uiso 1 1 calc R
H4D H -0.4651 0.5700 0.9191 0.046 Uiso 1 1 calc R
N5 N 0.2126(7) 0.3718(5) 0.5969(4) 0.0130(7) Uani 1 1 d U
H5C H 0.2492 0.3362 0.5852 0.016 Uiso 1 1 calc R
H5D H 0.2285 0.3852 0.6387 0.016 Uiso 1 1 calc R
N6 N 0.0917(8) 0.4538(5) 0.5298(5) 0.0180(7) Uani 1 1 d U
H6C H 0.0763 0.4981 0.5349 0.022 Uiso 1 1 calc R
H6D H 0.0700 0.4348 0.4901 0.022 Uiso 1 1 calc R
N7 N 0.3030(8) 0.5311(6) 0.5035(5) 0.0255(7) Uani 1 1 d U
N8 N 0.4034(8) 0.4611(6) 0.5814(5) 0.024(3) Uani 1 1 d .
N9 N 0.1360(9) 0.9626(6) 0.5255(5) 0.0352(7) Uani 1 1 d U
H9B H 0.1881 0.9976 0.5330 0.042 Uiso 1 1 calc R
H9C H 0.1294 0.9411 0.5611 0.042 Uiso 1 1 calc R
N10 N -0.0009(10) 0.9276(7) 0.4263(6) 0.057(5) Uani 1 1 d .
H10B H -0.0663 0.9066 0.4169 0.068 Uiso 1 1 calc R
H10C H 0.0202 0.9477 0.3919 0.068 Uiso 1 1 calc R
N11 N 0.1154(14) 0.7111(9) 0.2092(8) 0.0961(7) Uani 1 1 d U
H11A H 0.1806 0.7316 0.2203 0.115 Uiso 1 1 calc R
H11B H 0.0745 0.7450 0.2038 0.115 Uiso 1 1 calc R
N12 N 0.0384(18) 0.5814(9) 0.1760(10) 0.196(10) Uani 1 1 d .
H12A H -0.0153 0.5588 0.1505 0.235 Uiso 1 1 calc R
H12B H 0.0814 0.5499 0.1859 0.235 Uiso 1 1 calc R
N13 N 0.1908(12) 0.7228(8) 0.0870(7) 0.076(3) Uani 1 1 d U
H13B H 0.1481 0.7542 0.0766 0.092 Uiso 1 1 calc R
H13C H 0.2432 0.7452 0.1137 0.092 Uiso 1 1 calc R
N14 N 0.1261(4) 0.5854(7) 0.0593(3) 0.097 Uiso 1 1 d D
H14B H 0.1364 0.5447 0.0741 0.116 Uiso 1 1 calc R
H14C H 0.0658 0.5790 0.0349 0.116 Uiso 1 1 calc R
N15 N 0.6293(9) 0.8358(6) 0.6619(5) 0.0292(7) Uani 1 1 d U
H15A H 0.5980 0.8744 0.6672 0.044 Uiso 1 1 calc R
H15B H 0.6965 0.8454 0.6748 0.044 Uiso 1 1 calc R
H15C H 0.5993 0.8040 0.6847 0.044 Uiso 1 1 calc R
N16 N 0.5763(9) 0.9105(6) 0.5381(5) 0.0381(7) Uani 1 1 d U
H16A H 0.6211 0.9344 0.5680 0.057 Uiso 1 1 calc R
H16B H 0.5192 0.9320 0.5346 0.057 Uiso 1 1 calc R
H16C H 0.6057 0.9077 0.5009 0.057 Uiso 1 1 calc R
N17 N 0.7939(11) 0.0174(7) 0.9100(6) 0.064(6) Uani 1 1 d .
H17A H 0.7835 0.0593 0.8991 0.095 Uiso 1 1 calc R
H17B H 0.7755 -0.0144 0.8768 0.095 Uiso 1 1 calc R
H17C H 0.8610 0.0169 0.9216 0.095 Uiso 1 1 calc R
N18 N 0.6847(9) 0.0439(6) 1.0718(5) 0.0298(7) Uani 1 1 d U
H18A H 0.6277 0.0647 1.0645 0.045 Uiso 1 1 calc R
H18B H 0.7171 0.0625 1.1088 0.045 Uiso 1 1 calc R
H18C H 0.6667 -0.0014 1.0733 0.045 Uiso 1 1 calc R
C1 C -0.3380(11) 0.7877(7) 0.9289(7) 0.0330(3) Uani 1 1 d U
H1A H -0.3697 0.7993 0.9686 0.040 Uiso 1 1 calc R
H1B H -0.2654 0.8073 0.9345 0.040 Uiso 1 1 calc R
C2 C -0.3878(15) 0.8202(10) 0.8805(9) 0.0765(7) Uani 1 1 d U
H2A H -0.3428 0.8244 0.8454 0.092 Uiso 1 1 calc R
H2B H -0.4005 0.8667 0.8973 0.092 Uiso 1 1 calc R
C3 C -0.6117(19) 0.5567(12) 0.7998(11) 0.118(2) Uani 1 1 d U
H3A H -0.6845 0.5428 0.8059 0.141 Uiso 1 1 calc R
H3B H -0.5971 0.5374 0.7575 0.141 Uiso 1 1 calc R
C4 C -0.5538(19) 0.5320(13) 0.8419(11) 0.120 Uiso 1 1 d U
H4A H -0.5284 0.4911 0.8206 0.145 Uiso 1 1 calc R
H4B H -0.5994 0.5157 0.8735 0.145 Uiso 1 1 calc R
C5 C 0.1020(10) 0.3483(7) 0.5869(6) 0.0250(7) Uani 1 1 d U
H5A H 0.0778 0.3260 0.6232 0.030 Uiso 1 1 calc R
H5B H 0.0890 0.3149 0.5492 0.030 Uiso 1 1 calc R
C6 C 0.0439(12) 0.4127(8) 0.5783(7) 0.0432(7) Uani 1 1 d U
H6A H -0.0287 0.3976 0.5651 0.052 Uiso 1 1 calc R
H6B H 0.0467 0.4416 0.6187 0.052 Uiso 1 1 calc R
C7 C 0.2397(11) 0.5598(7) 0.4610(6) 0.0291(7) Uani 1 1 d U
H7A H 0.1759 0.5360 0.4450 0.035 Uiso 1 1 calc R
C8 C 0.2724(12) 0.6243(7) 0.4427(7) 0.038(5) Uani 1 1 d .
H8A H 0.2341 0.6413 0.4103 0.045 Uiso 1 1 calc R
C9 C 0.3626(14) 0.6649(8) 0.4720(7) 0.053(6) Uani 1 1 d .
H9A H 0.3805 0.7106 0.4635 0.063 Uiso 1 1 calc R
C10 C 0.4256(13) 0.6315(8) 0.5159(7) 0.0461(7) Uani 1 1 d U
H10A H 0.4915 0.6518 0.5319 0.055 Uiso 1 1 calc R
C11 C 0.3849(10) 0.5700(7) 0.5324(6) 0.0236(7) Uani 1 1 d U
C12 C 0.4485(11) 0.5263(7) 0.5765(6) 0.0284(7) Uani 1 1 d U
C13 C 0.5408(11) 0.5517(8) 0.6044(7) 0.0367(7) Uani 1 1 d U
H13A H 0.5718 0.5958 0.5983 0.044 Uiso 1 1 calc R
C14 C 0.5875(11) 0.5110(7) 0.6420(6) 0.0290(7) Uani 1 1 d U
H14A H 0.6501 0.5290 0.6644 0.035 Uiso 1 1 calc R
C15 C 0.5466(11) 0.4426(8) 0.6491(7) 0.0354(7) Uani 1 1 d U
H15D H 0.5798 0.4137 0.6741 0.042 Uiso 1 1 calc R
C16 C 0.4525(12) 0.4226(8) 0.6154(7) 0.0402(7) Uani 1 1 d U
H16D H 0.4220 0.3774 0.6174 0.048 Uiso 1 1 calc R
C17 C 0.1571(13) 0.9141(9) 0.4727(8) 0.0546(7) Uani 1 1 d U
H17D H 0.1929 0.9400 0.4419 0.066 Uiso 1 1 calc R
H17E H 0.2043 0.8831 0.4884 0.066 Uiso 1 1 calc R
C18 C 0.0705(13) 0.8741(8) 0.4417(8) 0.048(6) Uani 1 1 d .
H18D H 0.0384 0.8421 0.4692 0.058 Uiso 1 1 calc R
H18E H 0.0888 0.8479 0.4031 0.058 Uiso 1 1 calc R
C19 C 0.077(2) 0.6714(11) 0.2634(10) 0.132(7) Uani 1 1 d U
H19A H 0.0425 0.7010 0.2932 0.158 Uiso 1 1 calc R
H19B H 0.1348 0.6544 0.2861 0.158 Uiso 1 1 calc R
C20 C 0.001(2) 0.6108(16) 0.2315(14) 0.167(3) Uani 1 1 d U
H20A H -0.0104 0.5757 0.2607 0.200 Uiso 1 1 calc R
H20B H -0.0658 0.6273 0.2214 0.200 Uiso 1 1 calc R
C21 C 0.238(2) 0.6892(12) 0.0235(11) 0.1176(7) Uani 1 1 d U
H21A H 0.2061 0.7060 -0.0139 0.141 Uiso 1 1 calc R
H21B H 0.3125 0.7022 0.0249 0.141 Uiso 1 1 calc R
C22 C 0.2125(5) 0.6066(9) 0.0202(4) 0.182 Uiso 1 1 d D
H22A H 0.1946 0.5877 -0.0238 0.219 Uiso 1 1 calc R
H22B H 0.2745 0.5871 0.0347 0.219 Uiso 1 1 calc R
C23 C 0.6196(12) 0.8090(8) 0.5954(7) 0.0397(7) Uani 1 1 d U
H23A H 0.6877 0.8160 0.5784 0.048 Uiso 1 1 calc R
H23B H 0.5991 0.7592 0.5923 0.048 Uiso 1 1 calc R
C24 C 0.5476(12) 0.8388(8) 0.5562(7) 0.0388(7) Uani 1 1 d U
H24A H 0.4832 0.8393 0.5777 0.047 Uiso 1 1 calc R
H24B H 0.5325 0.8078 0.5171 0.047 Uiso 1 1 calc R
C25 C 0.7328(14) 0.0021(9) 0.9616(7) 0.062(6) Uani 1 1 d .
H25A H 0.7444 -0.0436 0.9734 0.074 Uiso 1 1 calc R
H25B H 0.6595 0.0008 0.9482 0.074 Uiso 1 1 calc R
C26 C 0.7584(11) 0.0542(7) 1.0176(6) 0.0315(7) Uani 1 1 d U
H26A H 0.7550 0.1003 1.0044 0.038 Uiso 1 1 calc R
H26B H 0.8294 0.0516 1.0338 0.038 Uiso 1 1 calc R
O1W O 0.6815(7) 0.9847(5) 0.6486(4) 0.032(3) Uani 1 1 d .
O2W O 0.8756(7) 0.0476(5) 0.6911(5) 0.037(3) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ce Ce -0.2486 2.6331 '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 O17 101.9(4) . .
O1 W1 O21 100.6(4) . .
O17 W1 O21 87.3(4) . .
O1 W1 O25 102.0(3) . .
O17 W1 O25 89.6(3) . .
O21 W1 O25 157.4(3) . .
O1 W1 O31 101.6(4) . .
O17 W1 O31 156.4(4) . .
O21 W1 O31 86.4(3) . .
O25 W1 O31 87.4(3) . .
O1 W1 O36 172.8(3) . .
O17 W1 O36 83.8(3) . .
O21 W1 O36 83.9(3) . .
O25 W1 O36 73.4(3) . .
O31 W1 O36 72.9(3) . .
O2 W2 O24 106.0(3) . .
O2 W2 O25 98.8(3) . .
O24 W2 O25 90.4(3) . .
O2 W2 O22 103.7(3) . .
O24 W2 O22 89.7(3) . .
O25 W2 O22 156.5(3) . .
O2 W2 O34 96.8(3) . .
O24 W2 O34 157.1(3) . .
O25 W2 O34 85.0(3) . .
O22 W2 O34 85.9(3) . .
O2 W2 O36 167.3(3) . .
O24 W2 O36 83.8(3) . .
O25 W2 O36 72.6(3) . .
O22 W2 O36 84.1(3) . .
O34 W2 O36 73.4(3) . .
O3 W3 O20 103.4(4) . .
O3 W3 O16 100.8(4) . .
O20 W3 O16 88.0(4) . .
O3 W3 O31 101.2(4) . .
O20 W3 O31 155.4(3) . .
O16 W3 O31 86.6(4) . .
O3 W3 O34 102.1(3) . .
O20 W3 O34 88.8(4) . .
O16 W3 O34 157.0(3) . .
O31 W3 O34 86.9(3) . .
O3 W3 O36 170.7(3) . .
O20 W3 O36 84.0(3) . .
O16 W3 O36 84.7(3) . .
O31 W3 O36 71.6(3) . .
O34 W3 O36 72.2(3) . .
O4 W4 O13 100.8(4) . .
O4 W4 O35 102.7(4) . .
O13 W4 O35 91.6(4) . .
O4 W4 O29 99.3(4) . .
O13 W4 O29 88.2(4) . .
O35 W4 O29 157.7(3) . .
O4 W4 O21 100.5(4) . .
O13 W4 O21 158.6(3) . .
O35 W4 O21 85.3(3) . .
O29 W4 O21 86.8(3) . .
O4 W4 O37 171.5(3) . .
O13 W4 O37 72.9(3) . .
O35 W4 O37 83.4(3) . .
O29 W4 O37 75.2(3) . .
O21 W4 O37 85.7(3) . .
O5 W5 O26 106.7(4) . .
O5 W5 O33 103.9(4) . .
O26 W5 O33 89.7(3) . .
O5 W5 O29 101.1(4) . .
O26 W5 O29 87.5(3) . .
O33 W5 O29 154.5(3) . .
O5 W5 O16 99.5(4) . .
O26 W5 O16 153.7(4) . .
O33 W5 O16 85.4(3) . .
O29 W5 O16 85.9(4) . .
O6 W6 O28 102.3(4) . .
O6 W6 O30 103.2(4) . .
O28 W6 O30 93.4(4) . .
O6 W6 O13 99.9(4) . .
O28 W6 O13 91.7(4) . .
O30 W6 O13 154.6(3) . .
O6 W6 O26 94.5(3) . .
O28 W6 O26 162.7(3) . .
O30 W6 O26 86.8(3) . .
O13 W6 O26 81.2(3) . .
O6 W6 O37 163.1(3) . .
O28 W6 O37 92.5(3) . .
O30 W6 O37 83.8(3) . .
O13 W6 O37 71.2(3) . .
O26 W6 O37 70.3(3) . .
O7 W7 O32 103.4(4) . .
O7 W7 O33 100.2(4) . .
O32 W7 O33 91.1(3) . .
O7 W7 O23 102.4(4) . .
O32 W7 O23 90.3(3) . .
O33 W7 O23 156.5(3) . .
O7 W7 O20 101.1(4) . .
O32 W7 O20 155.4(3) . .
O33 W7 O20 84.8(3) . .
O23 W7 O20 84.3(3) . .
O7 W7 O38 173.5(3) . .
O32 W7 O38 73.0(3) . .
O33 W7 O38 85.5(3) . .
O23 W7 O38 72.5(3) . .
O20 W7 O38 82.5(3) . .
O19 W8 O8 105.3(4) . .
O19 W8 O14 92.1(4) . .
O8 W8 O14 102.3(4) . .
O19 W8 O30 90.6(4) . .
O8 W8 O30 103.1(4) . .
O14 W8 O30 152.8(3) . .
O19 W8 O32 157.6(3) . .
O8 W8 O32 97.1(4) . .
O14 W8 O32 82.8(3) . .
O30 W8 O32 84.4(3) . .
O19 W8 O38 87.6(3) . .
O8 W8 O38 166.3(4) . .
O14 W8 O38 72.0(3) . .
O30 W8 O38 81.1(3) . .
O32 W8 O38 70.1(3) . .
O9 W9 O18 102.6(4) . .
O9 W9 O23 100.2(4) . .
O18 W9 O23 156.4(4) . .
O9 W9 O14 102.5(4) . .
O18 W9 O14 92.5(4) . .
O23 W9 O14 88.4(3) . .
O9 W9 O22 99.8(3) . .
O18 W9 O22 87.2(4) . .
O23 W9 O22 83.0(3) . .
O14 W9 O22 157.2(3) . .
O9 W9 O38 173.7(3) . .
O18 W9 O38 82.5(3) . .
O23 W9 O38 75.2(3) . .
O14 W9 O38 73.3(3) . .
O22 W9 O38 84.1(3) . .
O10 W10 O12 102.1(4) . .
O10 W10 O27 101.8(4) . .
O12 W10 O27 96.4(3) . .
O10 W10 O18 105.1(4) . .
O12 W10 O18 91.3(4) . .
O27 W10 O18 149.8(4) . .
O10 W10 O24 95.8(3) . .
O12 W10 O24 161.6(4) . .
O27 W10 O24 84.0(3) . .
O18 W10 O24 79.8(3) . .
O10 W10 O39 170.7(3) . .
O12 W10 O39 82.5(3) . .
O27 W10 O39 69.5(3) . .
O18 W10 O39 82.7(3) . .
O24 W10 O39 80.4(3) . .
O11 W11 O15 102.8(4) . .
O11 W11 O27 101.4(4) . .
O15 W11 O27 93.2(4) . .
O11 W11 O35 100.8(4) . .
O15 W11 O35 96.3(4) . .
O27 W11 O35 153.3(3) . .
O11 W11 O17 93.9(4) . .
O15 W11 O17 163.3(4) . .
O27 W11 O17 83.5(3) . .
O35 W11 O17 80.2(3) . .
O11 W11 O39 171.4(3) . .
O15 W11 O39 82.4(4) . .
O27 W11 O39 71.3(3) . .
O35 W11 O39 85.3(3) . .
O17 W11 O39 81.0(3) . .
O40 W12 O65 100.4(4) . .
O40 W12 O69 98.5(4) . .
O65 W12 O69 94.1(3) . .
O40 W12 O71 104.1(4) . .
O65 W12 O71 94.1(3) . .
O69 W12 O71 154.1(3) . .
O40 W12 O63 96.9(4) . .
O65 W12 O63 162.7(3) . .
O69 W12 O63 83.0(3) . .
O71 W12 O63 81.9(3) . .
O40 W12 O75 170.9(3) . .
O65 W12 O75 82.5(3) . .
O69 W12 O75 72.6(3) . .
O71 W12 O75 84.2(3) . .
O63 W12 O75 80.3(3) . .
O41 W13 O72 99.8(4) . .
O41 W13 O58 101.9(4) . .
O72 W13 O58 91.6(4) . .
O41 W13 O69 100.4(4) . .
O72 W13 O69 96.9(4) . .
O58 W13 O69 154.4(3) . .
O41 W13 O56 95.3(4) . .
O72 W13 O56 163.7(4) . .
O58 W13 O56 79.3(3) . .
O69 W13 O56 86.3(3) . .
O41 W13 O75 173.3(3) . .
O72 W13 O75 84.2(3) . .
O58 W13 O75 83.3(3) . .
O69 W13 O75 73.7(3) . .
O56 W13 O75 81.4(3) . .
O42 W14 O63 103.5(4) . .
O42 W14 O60 102.1(4) . .
O63 W14 O60 93.3(4) . .
O42 W14 O70 99.8(4) . .
O63 W14 O70 87.7(3) . .
O60 W14 O70 157.2(4) . .
O42 W14 O53 99.6(4) . .
O63 W14 O53 156.6(4) . .
O60 W14 O53 84.8(4) . .
O70 W14 O53 85.3(4) . .
O42 W14 O76 171.4(3) . .
O63 W14 O76 84.2(3) . .
O60 W14 O76 73.3(3) . .
O70 W14 O76 84.2(3) . .
O53 W14 O76 73.0(4) . .
O43 W15 O56 103.2(4) . .
O43 W15 O60 99.4(5) . .
O56 W15 O60 92.3(4) . .
O43 W15 O62 101.5(4) . .
O56 W15 O62 155.3(4) . .
O60 W15 O62 84.6(4) . .
O43 W15 O67 103.5(4) . .
O56 W15 O67 85.3(4) . .
O60 W15 O67 156.9(4) . .
O62 W15 O67 88.1(4) . .
O43 W15 O76 169.3(4) . .
O56 W15 O76 84.3(3) . .
O60 W15 O76 72.5(3) . .
O62 W15 O76 71.3(3) . .
O67 W15 O76 84.4(3) . .
O44 W16 O67 101.3(4) . .
O44 W16 O51 100.2(4) . .
O67 W16 O51 158.4(4) . .
O44 W16 O58 100.7(4) . .
O67 W16 O58 84.7(4) . .
O51 W16 O58 91.0(3) . .
O44 W16 O55 103.9(4) . .
O67 W16 O55 88.3(4) . .
O51 W16 O55 86.9(4) . .
O58 W16 O55 155.3(3) . .
O44 W16 O77 173.3(4) . .
O67 W16 O77 84.7(3) . .
O51 W16 O77 73.8(3) . .
O58 W16 O77 82.7(3) . .
O55 W16 O77 73.1(3) . .
O45 W17 O57 103.1(4) . .
O45 W17 O62 101.0(4) . .
O57 W17 O62 155.7(4) . .
O45 W17 O74 102.8(4) . .
O57 W17 O74 84.1(4) . .
O62 W17 O74 87.3(4) . .
O45 W17 O53 101.0(4) . .
O57 W17 O53 90.2(4) . .
O62 W17 O53 88.5(4) . .
O74 W17 O53 156.2(4) . .
O45 W17 O76 170.9(4) . .
O57 W17 O76 84.3(3) . .
O62 W17 O76 72.2(3) . .
O74 W17 O76 83.2(3) . .
O53 W17 O76 73.2(3) . .
O46 W18 O61 103.6(4) . .
O46 W18 O55 98.3(4) . .
O61 W18 O55 87.4(4) . .
O46 W18 O64 102.6(4) . .
O61 W18 O64 90.7(4) . .
O55 W18 O64 158.9(4) . .
O46 W18 O74 101.7(4) . .
O61 W18 O74 154.7(4) . .
O55 W18 O74 87.5(4) . .
O64 W18 O74 85.3(4) . .
O46 W18 O77 169.8(4) . .
O61 W18 O77 72.9(3) . .
O55 W18 O77 72.2(3) . .
O64 W18 O77 87.2(3) . .
O74 W18 O77 82.0(3) . .
O47 W19 O54 100.7(4) . .
O47 W19 O59 100.5(4) . .
O54 W19 O59 88.1(4) . .
O47 W19 O57 104.6(4) . .
O54 W19 O57 154.7(4) . .
O59 W19 O57 87.8(4) . .
O47 W19 O64 103.1(4) . .
O54 W19 O64 89.2(4) . .
O59 W19 O64 156.4(4) . .
O57 W19 O64 84.7(4) . .
O48 W20 O68 102.9(4) . .
O48 W20 O73 102.8(4) . .
O68 W20 O73 94.6(3) . .
O48 W20 O51 102.9(4) . .
O68 W20 O51 90.7(3) . .
O73 W20 O51 151.7(4) . .
O48 W20 O61 98.1(4) . .
O68 W20 O61 158.7(4) . .
O73 W20 O61 83.6(3) . .
O51 W20 O61 81.5(3) . .
O48 W20 O77 165.8(3) . .
O68 W20 O77 89.2(3) . .
O73 W20 O77 83.1(3) . .
O51 W20 O77 69.2(3) . .
O61 W20 O77 69.5(3) . .
O50 W21 O52 107.6(4) . .
O50 W21 O73 103.2(4) . .
O52 W21 O73 94.4(4) . .
O50 W21 O66 100.2(4) . .
O52 W21 O66 90.9(4) . .
O73 W21 O66 153.2(3) . .
O50 W21 O54 94.0(4) . .
O52 W21 O54 158.0(4) . .
O73 W21 O54 84.5(3) . .
O66 W21 O54 80.9(4) . .
O50 W21 O78 163.7(3) . .
O52 W21 O78 86.2(3) . .
O73 W21 O78 83.8(3) . .
O66 W21 O78 70.3(3) . .
O54 W21 O78 71.8(3) . .
O49 W22 O71 103.7(4) . .
O49 W22 O66 100.0(4) . .
O71 W22 O66 89.4(4) . .
O49 W22 O70 100.2(4) . .
O71 W22 O70 88.3(3) . .
O66 W22 O70 159.6(4) . .
O49 W22 O59 100.3(4) . .
O71 W22 O59 156.0(4) . .
O66 W22 O59 85.1(4) . .
O70 W22 O59 88.8(3) . .
O49 W22 O78 172.1(4) . .
O71 W22 O78 81.3(3) . .
O66 W22 O78 73.7(3) . .
O70 W22 O78 86.0(3) . .
O59 W22 O78 74.8(3) . .
O68 Ce1 O52 71.2(3) . .
O68 Ce1 O12 143.1(3) . .
O52 Ce1 O12 78.8(3) . .
O68 Ce1 O19 76.6(3) . .
O52 Ce1 O19 78.6(3) . .
O12 Ce1 O19 76.9(3) . .
O68 Ce1 O65 115.1(3) . .
O52 Ce1 O65 73.1(3) . .
O12 Ce1 O65 74.3(3) . .
O19 Ce1 O65 142.8(3) . .
O68 Ce1 O15 142.1(3) . .
O52 Ce1 O15 144.7(3) . .
O12 Ce1 O15 73.2(3) . .
O19 Ce1 O15 114.5(3) . .
O65 Ce1 O15 78.9(3) . .
O68 Ce1 O72 73.5(3) . .
O52 Ce1 O72 113.0(3) . .
O12 Ce1 O72 139.9(3) . .
O19 Ce1 O72 141.6(3) . .
O65 Ce1 O72 73.3(3) . .
O15 Ce1 O72 78.0(3) . .
O68 Ce1 O28 74.8(3) . .
O52 Ce1 O28 137.5(3) . .
O12 Ce1 O28 118.2(3) . .
O19 Ce1 O28 69.4(3) . .
O65 Ce1 O28 146.4(3) . .
O15 Ce1 O28 76.0(3) . .
O72 Ce1 O28 79.9(3) . .
O38 P1 O37 108.0(4) . .
O38 P1 O36 109.2(4) . .
O37 P1 O36 107.6(4) . .
O38 P1 O39 112.2(4) . .
O37 P1 O39 111.0(4) . .
O36 P1 O39 108.7(4) . .
O78 P2 O75 112.5(4) . .
O78 P2 O77 111.0(5) . .
O75 P2 O77 108.5(5) . .
O78 P2 O76 108.4(5) . .
O75 P2 O76 108.4(4) . .
O77 P2 O76 107.8(4) . .
N3 Cu1 N4 84.0(5) . .
N3 Cu1 N1 177.0(5) . .
N4 Cu1 N1 93.0(5) . .
N3 Cu1 N2 97.2(5) . .
N4 Cu1 N2 170.0(5) . .
N1 Cu1 N2 85.8(4) . .
N3 Cu1 O1 92.9(4) . .
N4 Cu1 O1 99.6(4) . .
N1 Cu1 O1 87.3(4) . .
N2 Cu1 O1 90.2(4) . .
N5 Cu2 N7 175.2(4) . .
N5 Cu2 N8 94.6(4) . .
N7 Cu2 N8 81.1(4) . .
N5 Cu2 N6 86.7(4) . .
N7 Cu2 N6 97.0(4) . .
N8 Cu2 N6 167.3(4) . .
N10 Cu3 N10 180.000(3) 2_576 .
N10 Cu3 N9 97.6(5) 2_576 .
N10 Cu3 N9 82.4(5) . .
N10 Cu3 N9 82.4(5) 2_576 2_576
N10 Cu3 N9 97.6(5) . 2_576
N9 Cu3 N9 180.000(3) . 2_576
N14 Cu4 N13 91.1(6) . .
N14 Cu4 N11 170.0(6) . .
N13 Cu4 N11 94.9(7) . .
N14 Cu4 N12 90.7(7) . .
N13 Cu4 N12 177.9(7) . .
N11 Cu4 N12 83.2(8) . .
W1 O1 Cu1 149.4(4) . .
W10 O12 Ce1 138.4(4) . .
W4 O13 W6 125.9(4) . .
W8 O14 W9 126.6(4) . .
W11 O15 Ce1 140.0(5) . .
W3 O16 W5 148.9(5) . .
W1 O17 W11 151.6(5) . .
W9 O18 W10 157.5(5) . .
W8 O19 Ce1 161.5(4) . .
W3 O20 W7 150.3(5) . .
W1 O21 W4 148.9(5) . .
W2 O22 W9 145.1(4) . .
W9 O23 W7 123.9(4) . .
W2 O24 W10 153.4(5) . .
W2 O25 W1 125.6(4) . .
W5 O26 W6 130.8(4) . .
W10 O27 W11 125.1(4) . .
W6 O28 Ce1 154.2(4) . .
W4 O29 W5 126.2(4) . .
W6 O30 W8 147.3(5) . .
W3 O31 W1 125.4(4) . .
W7 O32 W8 128.5(4) . .
W5 O33 W7 151.9(4) . .
W2 O34 W3 125.8(4) . .
W4 O35 W11 154.0(5) . .
P1 O36 W1 126.7(4) . .
P1 O36 W2 123.6(4) . .
W1 O36 W2 88.4(2) . .
P1 O36 W3 127.7(4) . .
W1 O36 W3 89.7(2) . .
W2 O36 W3 88.5(2) . .
P1 O37 W4 126.1(4) . .
P1 O37 W6 125.5(4) . .
W4 O37 W6 90.0(2) . .
P1 O38 W9 126.4(4) . .
P1 O38 W8 126.1(4) . .
W9 O38 W8 88.1(2) . .
P1 O38 W7 127.5(4) . .
W9 O38 W7 87.7(2) . .
W8 O38 W7 88.3(2) . .
P1 O39 W11 128.8(4) . .
P1 O39 W10 126.7(4) . .
W11 O39 W10 91.7(3) . .
W16 O51 W20 126.5(5) . .
W21 O52 Ce1 155.7(5) . .
W17 O53 W14 123.4(5) . .
W19 O54 W21 126.2(5) . .
W18 O55 W16 125.1(4) . .
W15 O56 W13 152.8(5) . .
W17 O57 W19 153.9(5) . .
W16 O58 W13 155.4(5) . .
W19 O59 W22 125.4(5) . .
W14 O60 W15 124.7(5) . .
W18 O61 W20 128.1(5) . .
W17 O62 W15 126.6(4) . .
W14 O63 W12 152.2(4) . .
W18 O64 W19 150.2(5) . .
W12 O65 Ce1 140.9(4) . .
W22 O66 W21 125.2(4) . .
W16 O67 W15 150.7(5) . .
W20 O68 Ce1 156.2(5) . .
W12 O69 W13 121.0(4) . .
W22 O70 W14 147.1(5) . .
W22 O71 W12 154.1(4) . .
W13 O72 Ce1 137.4(4) . .
W20 O73 W21 143.0(4) . .
W17 O74 W18 152.9(5) . .
P2 O75 W13 131.7(4) . .
P2 O75 W12 125.9(4) . .
W13 O75 W12 90.3(3) . .
P2 O76 W14 125.0(4) . .
P2 O76 W15 124.3(4) . .
W14 O76 W15 89.4(3) . .
P2 O76 W17 126.9(4) . .
W14 O76 W17 90.3(3) . .
W15 O76 W17 89.7(2) . .
P2 O77 W16 127.9(5) . .
P2 O77 W18 125.0(5) . .
W16 O77 W18 89.4(3) . .
P2 O77 W20 123.1(4) . .
W16 O77 W20 90.5(3) . .
W18 O77 W20 89.6(3) . .
P2 O78 W22 127.0(5) . .
P2 O78 W21 125.0(5) . .
W22 O78 W21 90.7(2) . .
C1 N1 Cu1 107.5(8) . .
C1 N1 H1C 110.2 . .
Cu1 N1 H1C 110.2 . .
C1 N1 H1D 110.2 . .
Cu1 N1 H1D 110.2 . .
H1C N1 H1D 108.5 . .
C2 N2 Cu1 107.2(10) . .
C2 N2 H2C 110.3 . .
Cu1 N2 H2C 110.3 . .
C2 N2 H2D 110.3 . .
Cu1 N2 H2D 110.3 . .
H2C N2 H2D 108.5 . .
C3 N3 Cu1 113.7(12) . .
C3 N3 H3C 108.8 . .
Cu1 N3 H3C 108.8 . .
C3 N3 H3D 108.8 . .
Cu1 N3 H3D 108.8 . .
H3C N3 H3D 107.7 . .
C4 N4 Cu1 106.9(12) . .
C4 N4 H4C 110.3 . .
Cu1 N4 H4C 110.3 . .
C4 N4 H4D 110.3 . .
Cu1 N4 H4D 110.3 . .
H4C N4 H4D 108.6 . .
C5 N5 Cu2 111.6(8) . .
C5 N5 H5C 109.3 . .
Cu2 N5 H5C 109.3 . .
C5 N5 H5D 109.3 . .
Cu2 N5 H5D 109.3 . .
H5C N5 H5D 108.0 . .
C6 N6 Cu2 102.9(8) . .
C6 N6 H6C 111.2 . .
Cu2 N6 H6C 111.2 . .
C6 N6 H6D 111.2 . .
Cu2 N6 H6D 111.2 . .
H6C N6 H6D 109.1 . .
C11 N7 C7 118.8(12) . .
C11 N7 Cu2 114.6(9) . .
C7 N7 Cu2 122.6(9) . .
C16 N8 C12 117.9(12) . .
C16 N8 Cu2 129.5(10) . .
C12 N8 Cu2 111.1(9) . .
C17 N9 Cu3 106.5(9) . .
C17 N9 H9B 110.4 . .
Cu3 N9 H9B 110.4 . .
C17 N9 H9C 110.4 . .
Cu3 N9 H9C 110.4 . .
H9B N9 H9C 108.6 . .
C18 N10 Cu3 110.3(9) . .
C18 N10 H10B 109.6 . .
Cu3 N10 H10B 109.6 . .
C18 N10 H10C 109.6 . .
Cu3 N10 H10C 109.6 . .
H10B N10 H10C 108.1 . .
C19 N11 Cu4 113.6(12) . .
C19 N11 H11A 108.8 . .
Cu4 N11 H11A 108.8 . .
C19 N11 H11B 108.8 . .
Cu4 N11 H11B 108.8 . .
H11A N11 H11B 107.7 . .
C20 N12 Cu4 112.0(16) . .
C20 N12 H12A 109.2 . .
Cu4 N12 H12A 109.2 . .
C20 N12 H12B 109.2 . .
Cu4 N12 H12B 109.2 . .
H12A N12 H12B 107.9 . .
C21 N13 Cu4 111.0(12) . .
C21 N13 H13B 109.4 . .
Cu4 N13 H13B 109.4 . .
C21 N13 H13C 109.4 . .
Cu4 N13 H13C 109.4 . .
H13B N13 H13C 108.0 . .
C22 N14 Cu4 111.5(8) . .
C22 N14 H14B 109.3 . .
Cu4 N14 H14B 109.3 . .
C22 N14 H14C 109.3 . .
Cu4 N14 H14C 109.3 . .
H14B N14 H14C 108.0 . .
C23 N15 H15A 109.5 . .
C23 N15 H15B 109.5 . .
H15A N15 H15B 109.5 . .
C23 N15 H15C 109.5 . .
H15A N15 H15C 109.5 . .
H15B N15 H15C 109.5 . .
C24 N16 H16A 109.5 . .
C24 N16 H16B 109.5 . .
H16A N16 H16B 109.5 . .
C24 N16 H16C 109.5 . .
H16A N16 H16C 109.5 . .
H16B N16 H16C 109.5 . .
C25 N17 H17A 109.5 . .
C25 N17 H17B 109.5 . .
H17A N17 H17B 109.5 . .
C25 N17 H17C 109.5 . .
H17A N17 H17C 109.5 . .
H17B N17 H17C 109.5 . .
C26 N18 H18A 109.5 . .
C26 N18 H18B 109.5 . .
H18A N18 H18B 109.5 . .
C26 N18 H18C 109.5 . .
H18A N18 H18C 109.5 . .
H18B N18 H18C 109.5 . .
C2 C1 N1 116.0(12) . .
C2 C1 H1A 108.3 . .
N1 C1 H1A 108.3 . .
C2 C1 H1B 108.3 . .
N1 C1 H1B 108.3 . .
H1A C1 H1B 107.4 . .
C1 C2 N2 110.2(14) . .
C1 C2 H2A 109.6 . .
N2 C2 H2A 109.6 . .
C1 C2 H2B 109.6 . .
N2 C2 H2B 109.6 . .
H2A C2 H2B 108.1 . .
C4 C3 N3 111.4(19) . .
C4 C3 H3A 109.3 . .
N3 C3 H3A 109.3 . .
C4 C3 H3B 109.3 . .
N3 C3 H3B 109.3 . .
H3A C3 H3B 108.0 . .
C3 C4 N4 122(2) . .
C3 C4 H4A 106.7 . .
N4 C4 H4A 106.7 . .
C3 C4 H4B 106.7 . .
N4 C4 H4B 106.7 . .
H4A C4 H4B 106.6 . .
N5 C5 C6 107.9(11) . .
N5 C5 H5A 110.1 . .
C6 C5 H5A 110.1 . .
N5 C5 H5B 110.1 . .
C6 C5 H5B 110.1 . .
H5A C5 H5B 108.4 . .
N6 C6 C5 110.7(12) . .
N6 C6 H6A 109.5 . .
C5 C6 H6A 109.5 . .
N6 C6 H6B 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 108.1 . .
C8 C7 N7 119.1(12) . .
C8 C7 H7A 120.5 . .
N7 C7 H7A 120.5 . .
C7 C8 C9 121.4(14) . .
C7 C8 H8A 119.3 . .
C9 C8 H8A 119.3 . .
C8 C9 C10 116.2(14) . .
C8 C9 H9A 121.9 . .
C10 C9 H9A 121.9 . .
C11 C10 C9 117.1(14) . .
C11 C10 H10A 121.5 . .
C9 C10 H10A 121.5 . .
N7 C11 C10 125.6(13) . .
N7 C11 C12 110.5(11) . .
C10 C11 C12 121.8(12) . .
C13 C12 N8 123.3(14) . .
C13 C12 C11 121.6(13) . .
N8 C12 C11 115.1(11) . .
C12 C13 C14 116.9(14) . .
C12 C13 H13A 121.5 . .
C14 C13 H13A 121.5 . .
C13 C14 C15 123.2(13) . .
C13 C14 H14A 118.4 . .
C15 C14 H14A 118.4 . .
C16 C15 C14 113.1(14) . .
C16 C15 H15D 123.4 . .
C14 C15 H15D 123.4 . .
N8 C16 C15 125.4(15) . .
N8 C16 H16D 117.3 . .
C15 C16 H16D 117.3 . .
C18 C17 N9 115.4(14) . .
C18 C17 H17D 108.4 . .
N9 C17 H17D 108.4 . .
C18 C17 H17E 108.4 . .
N9 C17 H17E 108.4 . .
H17D C17 H17E 107.5 . .
C17 C18 N10 103.2(13) . .
C17 C18 H18D 111.1 . .
N10 C18 H18D 111.1 . .
C17 C18 H18E 111.1 . .
N10 C18 H18E 111.1 . .
H18D C18 H18E 109.1 . .
N11 C19 C20 105.3(19) . .
N11 C19 H19A 110.7 . .
C20 C19 H19A 110.7 . .
N11 C19 H19B 110.7 . .
C20 C19 H19B 110.7 . .
H19A C19 H19B 108.8 . .
N12 C20 C19 111(2) . .
N12 C20 H20A 109.4 . .
C19 C20 H20A 109.4 . .
N12 C20 H20B 109.4 . .
C19 C20 H20B 109.4 . .
H20A C20 H20B 108.0 . .
C22 C21 N13 107.7(16) . .
C22 C21 H21A 110.2 . .
N13 C21 H21A 110.2 . .
C22 C21 H21B 110.2 . .
N13 C21 H21B 110.2 . .
H21A C21 H21B 108.5 . .
N14 C22 C21 112.5(14) . .
N14 C22 H22A 109.1 . .
C21 C22 H22A 109.1 . .
N14 C22 H22B 109.1 . .
C21 C22 H22B 109.1 . .
H22A C22 H22B 107.8 . .
C24 C23 N15 116.0(13) . .
C24 C23 H23A 108.3 . .
N15 C23 H23A 108.3 . .
C24 C23 H23B 108.3 . .
N15 C23 H23B 108.3 . .
H23A C23 H23B 107.4 . .
C23 C24 N16 119.1(12) . .
C23 C24 H24A 107.5 . .
N16 C24 H24A 107.5 . .
C23 C24 H24B 107.5 . .
N16 C24 H24B 107.5 . .
H24A C24 H24B 107.0 . .
N17 C25 C26 111.8(14) . .
N17 C25 H25A 109.2 . .
C26 C25 H25A 109.2 . .
N17 C25 H25B 109.2 . .
C26 C25 H25B 109.2 . .
H25A C25 H25B 107.9 . .
C25 C26 N18 113.1(12) . .
C25 C26 H26A 109.0 . .
N18 C26 H26A 109.0 . .
C25 C26 H26B 109.0 . .
N18 C26 H26B 109.0 . .
H26A C26 H26B 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O1 1.729(8) .
W1 O17 1.779(9) .
W1 O21 1.908(8) .
W1 O25 1.922(8) .
W1 O31 1.949(8) .
W1 O36 2.392(7) .
W2 O2 1.743(7) .
W2 O24 1.811(8) .
W2 O25 1.878(8) .
W2 O22 1.894(8) .
W2 O34 1.906(8) .
W2 O36 2.454(7) .
W3 O3 1.728(8) .
W3 O20 1.862(9) .
W3 O16 1.901(8) .
W3 O31 1.914(8) .
W3 O34 1.955(8) .
W3 O36 2.472(7) .
W4 O4 1.674(8) .
W4 O13 1.882(8) .
W4 O35 1.883(9) .
W4 O29 1.897(9) .
W4 O21 1.919(8) .
W4 O37 2.399(7) .
W5 O5 1.665(9) .
W5 O26 1.858(7) .
W5 O33 1.898(7) .
W5 O29 1.933(8) .
W5 O16 1.934(8) .
W6 O6 1.720(8) .
W6 O28 1.741(8) .
W6 O30 1.863(8) .
W6 O13 1.951(8) .
W6 O26 1.998(8) .
W6 O37 2.426(7) .
W7 O7 1.693(9) .
W7 O32 1.820(7) .
W7 O33 1.913(7) .
W7 O23 1.945(8) .
W7 O20 1.967(8) .
W7 O38 2.512(8) .
W8 O19 1.718(8) .
W8 O8 1.731(9) .
W8 O14 1.889(8) .
W8 O30 1.919(8) .
W8 O32 2.049(8) .
W8 O38 2.497(7) .
W9 O9 1.716(8) .
W9 O18 1.852(9) .
W9 O23 1.922(8) .
W9 O14 1.933(7) .
W9 O22 1.962(8) .
W9 O38 2.413(7) .
W10 O10 1.749(9) .
W10 O12 1.776(8) .
W10 O27 1.875(8) .
W10 O18 1.953(9) .
W10 O24 2.062(7) .
W10 O39 2.394(8) .
W11 O11 1.708(9) .
W11 O15 1.719(8) .
W11 O27 1.916(8) .
W11 O35 1.961(9) .
W11 O17 2.130(8) .
W11 O39 2.293(8) .
W12 O40 1.731(9) .
W12 O65 1.757(8) .
W12 O69 1.891(8) .
W12 O71 1.941(8) .
W12 O63 2.047(7) .
W12 O75 2.407(7) .
W13 O41 1.721(8) .
W13 O72 1.777(8) .
W13 O58 1.929(8) .
W13 O69 1.956(8) .
W13 O56 2.046(8) .
W13 O75 2.316(7) .
W14 O42 1.677(10) .
W14 O63 1.848(8) .
W14 O60 1.896(9) .
W14 O70 1.915(8) .
W14 O53 1.961(9) .
W14 O76 2.404(8) .
W15 O43 1.693(9) .
W15 O56 1.846(8) .
W15 O60 1.931(10) .
W15 O62 1.940(9) .
W15 O67 1.947(9) .
W15 O76 2.416(8) .
W16 O44 1.706(9) .
W16 O67 1.855(9) .
W16 O51 1.883(9) .
W16 O58 1.911(8) .
W16 O55 1.977(9) .
W16 O77 2.353(8) .
W17 O45 1.719(9) .
W17 O57 1.869(9) .
W17 O62 1.878(9) .
W17 O74 1.893(9) .
W17 O53 1.922(10) .
W17 O76 2.419(8) .
W18 O46 1.681(9) .
W18 O61 1.840(9) .
W18 O55 1.849(9) .
W18 O64 1.858(8) .
W18 O74 1.947(9) .
W18 O77 2.473(9) .
W19 O47 1.671(9) .
W19 O54 1.851(8) .
W19 O59 1.883(9) .
W19 O57 1.930(9) .
W19 O64 1.966(8) .
W20 O48 1.680(9) .
W20 O68 1.762(8) .
W20 O73 1.908(8) .
W20 O51 1.971(9) .
W20 O61 2.048(9) .
W20 O77 2.491(9) .
W21 O50 1.739(8) .
W21 O52 1.742(9) .
W21 O73 1.930(8) .
W21 O66 2.011(9) .
W21 O54 2.075(9) .
W21 O78 2.459(8) .
W22 O49 1.714(9) .
W22 O71 1.870(8) .
W22 O66 1.881(9) .
W22 O70 1.910(8) .
W22 O59 1.962(9) .
W22 O78 2.397(8) .
Ce1 O68 2.442(8) .
Ce1 O52 2.464(9) .
Ce1 O12 2.466(8) .
Ce1 O19 2.467(8) .
Ce1 O65 2.475(8) .
Ce1 O15 2.503(9) .
Ce1 O72 2.506(8) .
Ce1 O28 2.562(8) .
P1 O38 1.495(8) .
P1 O37 1.512(8) .
P1 O36 1.539(7) .
P1 O39 1.580(8) .
P2 O78 1.496(8) .
P2 O75 1.524(8) .
P2 O77 1.569(9) .
P2 O76 1.574(8) .
Cu1 N3 1.944(10) .
Cu1 N4 2.021(12) .
Cu1 N1 2.022(11) .
Cu1 N2 2.077(11) .
Cu1 O1 2.241(8) .
Cu2 N5 1.943(10) .
Cu2 N7 2.003(11) .
Cu2 N8 2.020(10) .
Cu2 N6 2.105(10) .
Cu3 N10 1.988(13) 2_576
Cu3 N10 1.988(13) .
Cu3 N9 2.038(12) .
Cu3 N9 2.038(12) 2_576
Cu4 N14 1.889(10) .
Cu4 N13 1.901(16) .
Cu4 N11 1.941(16) .
Cu4 N12 2.01(2) .
N1 C1 1.519(17) .
N1 H1C 0.9000 .
N1 H1D 0.9000 .
N2 C2 1.52(2) .
N2 H2C 0.9000 .
N2 H2D 0.9000 .
N3 C3 1.50(3) .
N3 H3C 0.9000 .
N3 H3D 0.9000 .
N4 C4 1.47(3) .
N4 H4C 0.9000 .
N4 H4D 0.9000 .
N5 C5 1.449(15) .
N5 H5C 0.9000 .
N5 H5D 0.9000 .
N6 C6 1.482(18) .
N6 H6C 0.9000 .
N6 H6D 0.9000 .
N7 C11 1.315(16) .
N7 C7 1.379(18) .
N8 C16 1.279(19) .
N8 C12 1.353(17) .
N9 C17 1.44(2) .
N9 H9B 0.9000 .
N9 H9C 0.9000 .
N10 C18 1.51(2) .
N10 H10B 0.9000 .
N10 H10C 0.9000 .
N11 C19 1.52(3) .
N11 H11A 0.9000 .
N11 H11B 0.9000 .
N12 C20 1.39(4) .
N12 H12A 0.9000 .
N12 H12B 0.9000 .
N13 C21 1.61(3) .
N13 H13B 0.9000 .
N13 H13C 0.9000 .
N14 C22 1.473(8) .
N14 H14B 0.9000 .
N14 H14C 0.9000 .
N15 C23 1.441(17) .
N15 H15A 0.8900 .
N15 H15B 0.8900 .
N15 H15C 0.8900 .
N16 C24 1.495(18) .
N16 H16A 0.8900 .
N16 H16B 0.8900 .
N16 H16C 0.8900 .
N17 C25 1.42(2) .
N17 H17A 0.8900 .
N17 H17B 0.8900 .
N17 H17C 0.8900 .
N18 C26 1.542(18) .
N18 H18A 0.8900 .
N18 H18B 0.8900 .
N18 H18C 0.8900 .
C1 C2 1.42(2) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.29(3) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.55(2) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.38(2) .
C7 H7A 0.9300 .
C8 C9 1.41(2) .
C8 H8A 0.9300 .
C9 C10 1.45(2) .
C9 H9A 0.9300 .
C10 C11 1.34(2) .
C10 H10A 0.9300 .
C11 C12 1.58(2) .
C12 C13 1.324(19) .
C13 C14 1.34(2) .
C13 H13A 0.9300 .
C14 C15 1.40(2) .
C14 H14A 0.9300 .
C15 C16 1.37(2) .
C15 H15D 0.9300 .
C16 H16D 0.9300 .
C17 C18 1.38(2) .
C17 H17D 0.9700 .
C17 H17E 0.9700 .
C18 H18D 0.9700 .
C18 H18E 0.9700 .
C19 C20 1.53(4) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.60(3) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.42(2) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.48(2) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
