#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:35:18 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179537 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/06/4500693.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_4500693
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 H101 Cu5 Gd N20 O88 P2 W22'
_chemical_formula_weight         6803.68
_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                105.421(2)
_cell_angle_beta                 104.048(2)
_cell_angle_gamma                99.871(2)
_cell_formula_units_Z            2
_cell_length_a                   13.7083(16)
_cell_length_b                   19.323(2)
_cell_length_c                   25.369(3)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.37
_cell_volume                     6080.9(12)
_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 0.940
_diffrn_measured_fraction_theta_max 0.940
_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  0.0946
_diffrn_reflns_av_sigmaI/netI    0.0864
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29833
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    22.232
_exptl_absorpt_correction_T_max  0.1162
_exptl_absorpt_correction_T_min  0.0625
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    3.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6054
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         4.780
_refine_diff_density_min         -3.967
_refine_diff_density_rms         0.550
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1576
_refine_ls_number_reflns         20156
_refine_ls_number_restraints     213
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1068P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1669
_reflns_number_gt                16144
_reflns_number_total             20156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2001249_si_001.cif
_cod_data_source_block           3
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6080.8(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4500693
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 -0.36355(2) -0.236548(16) 0.651479(12) 0.01998(8) Uani 1 1 d .
W2 W -0.38103(2) -0.061706(16) 0.720823(13) 0.02077(8) Uani 1 1 d .
W3 W -0.31066(2) -0.088836(17) 0.598559(13) 0.02349(9) Uani 1 1 d .
W4 W -0.11197(2) -0.271392(17) 0.649119(13) 0.02196(9) Uani 1 1 d .
W5 W -0.05219(2) -0.122113(18) 0.598811(13) 0.02468(9) Uani 1 1 d .
W6 W 0.11241(2) -0.131820(17) 0.718603(13) 0.02277(9) Uani 1 1 d .
W7 W -0.07279(2) 0.062930(17) 0.682049(13) 0.02320(9) Uani 1 1 d .
W8 W 0.09567(2) 0.051381(16) 0.802066(13) 0.02139(9) Uani 1 1 d .
W9 W -0.13889(2) 0.084792(16) 0.806374(13) 0.02101(8) Uani 1 1 d .
W10 W 0.02790(2) -0.113166(16) 0.850869(12) 0.01881(8) Uani 1 1 d .
W11 W -0.20692(2) -0.082927(16) 0.850980(12) 0.01855(8) Uani 1 1 d .
W12 W -0.08582(2) -0.446553(16) 0.833361(12) 0.01938(8) Uani 1 1 d .
W13 W -0.21292(2) -0.361600(16) 0.917658(12) 0.01874(8) Uani 1 1 d .
W14 W -0.50548(2) -0.392491(17) 0.747728(13) 0.02176(9) Uani 1 1 d .
W15 W -0.50344(2) -0.423283(16) 0.875915(12) 0.02046(8) Uani 1 1 d .
W16 W -0.63848(2) -0.561178(17) 0.750040(13) 0.02188(9) Uani 1 1 d .
W17 W -0.48326(2) -0.685416(16) 0.798126(13) 0.02047(8) Uani 1 1 d .
W18 W -0.35044(2) -0.545195(16) 0.924989(12) 0.01975(8) Uani 1 1 d .
W19 W -0.21635(2) -0.630937(16) 0.841993(13) 0.02041(8) Uani 1 1 d .
W20 W -0.49661(2) -0.655737(17) 0.657780(13) 0.02219(9) Uani 1 1 d .
W21 W -0.23216(2) -0.606745(17) 0.701532(13) 0.02230(9) Uani 1 1 d .
W22 W -0.36174(2) -0.483356(17) 0.659621(12) 0.02121(9) Uani 1 1 d .
Gd1 Gd -0.20318(3) -0.29135(2) 0.786464(15) 0.02016(10) Uani 1 1 d .
P1 P -0.35718(13) -0.51070(10) 0.79389(7) 0.0155(5) Uani 1 1 d .
P2 P -0.13071(13) -0.09417(10) 0.72797(8) 0.0178(5) Uani 1 1 d .
O1 O -0.4653(4) -0.3138(3) 0.6126(2) 0.0322(18) Uani 1 1 d .
O2 O -0.4890(4) -0.0346(3) 0.7339(2) 0.040(2) Uani 1 1 d .
O3 O -0.3731(4) -0.0756(3) 0.5369(2) 0.0307(17) Uani 1 1 d .
O4 O -0.1182(4) -0.3597(3) 0.6099(2) 0.0279(16) Uani 1 1 d .
O5 O -0.0270(4) -0.1196(3) 0.5360(2) 0.0363(19) Uani 1 1 d .
O6 O 0.2411(4) -0.1353(3) 0.7322(2) 0.0322(17) Uani 1 1 d .
O7 O -0.0564(5) 0.1261(4) 0.6458(2) 0.044(2) Uani 1 1 d .
O8 O 0.2184(4) 0.1089(3) 0.8404(2) 0.0283(17) Uani 1 1 d .
O9 O -0.1678(4) 0.1592(3) 0.8471(2) 0.0326(7) Uani 1 1 d U
O10 O 0.1358(4) -0.0975(3) 0.9089(2) 0.0390(19) Uani 1 1 d .
O11 O -0.2510(4) -0.0493(3) 0.9088(2) 0.0273(7) Uani 1 1 d U
O12 O -0.3922(3) -0.0502(3) 0.6490(2) 0.0228(7) Uani 1 1 d U
O13 O -0.4382(4) -0.1682(3) 0.6845(2) 0.0300(17) Uani 1 1 d .
O14 O -0.3797(4) -0.1811(3) 0.58994(19) 0.0221(15) Uani 1 1 d .
O15 O -0.3148(4) -0.2515(3) 0.71646(18) 0.0198(14) Uani 1 1 d .
O16 O -0.0316(4) -0.0195(3) 0.6411(2) 0.0283(7) Uani 1 1 d U
O17 O 0.0396(3) -0.2320(3) 0.6798(2) 0.0301(18) Uani 1 1 d .
O18 O -0.2441(4) -0.1800(3) 0.83668(18) 0.0205(14) Uani 1 1 d U
O19 O 0.1279(4) -0.0269(3) 0.7518(2) 0.0266(16) Uani 1 1 d .
O20 O -0.1217(4) 0.1169(3) 0.7414(2) 0.0262(16) Uani 1 1 d .
O21 O 0.0823(4) -0.1386(3) 0.7873(2) 0.0311(17) Uani 1 1 d .
O22 O -0.2478(4) -0.2612(3) 0.6252(2) 0.0253(15) Uani 1 1 d .
O23 O 0.0114(3) 0.1126(3) 0.8334(2) 0.0257(16) Uani 1 1 d .
O24 O -0.0612(3) -0.0699(3) 0.8919(2) 0.0194(14) Uani 1 1 d .
O25 O 0.0824(4) -0.1152(3) 0.6470(2) 0.0361(19) Uani 1 1 d .
O26 O 0.0622(4) 0.0927(3) 0.7387(2) 0.0275(17) Uani 1 1 d .
O27 O -0.0884(4) -0.2214(3) 0.5892(2) 0.0230(15) Uani 1 1 d .
O28 O -0.1964(4) -0.1206(3) 0.5807(2) 0.0260(16) Uani 1 1 d .
O29 O -0.2106(4) 0.0071(3) 0.6403(2) 0.0312(17) Uani 1 1 d .
O30 O -0.1185(4) -0.2783(3) 0.7150(2) 0.0234(15) Uani 1 1 d .
O31 O 0.0710(4) -0.0100(3) 0.8450(2) 0.0241(4) Uani 1 1 d U
O32 O -0.1466(4) 0.0199(3) 0.8471(2) 0.0343(18) Uani 1 1 d .
O33 O -0.0364(3) -0.2049(3) 0.83859(18) 0.0149(4) Uani 1 1 d U
O34 O -0.2777(4) 0.0291(3) 0.7563(2) 0.0215(15) Uani 1 1 d .
O35 O -0.3203(4) -0.0852(3) 0.78783(19) 0.0202(15) Uani 1 1 d .
O36 O -0.2462(3) -0.1136(3) 0.6900(2) 0.0207(15) Uani 1 1 d .
O37 O -0.0810(3) -0.0086(3) 0.7455(2) 0.0267(16) Uani 1 1 d .
O38 O -0.0701(4) -0.1354(3) 0.6910(2) 0.0212(14) Uani 1 1 d U
O39 O -0.1190(4) -0.1150(3) 0.7814(2) 0.0291(17) Uani 1 1 d .
O40 O 0.0422(4) -0.4440(3) 0.8479(2) 0.0253(16) Uani 1 1 d .
O41 O -0.1664(4) -0.3068(3) 0.9890(2) 0.0330(18) Uani 1 1 d .
O42 O -0.5653(4) -0.3341(3) 0.7212(2) 0.0309(7) Uani 1 1 d U
O43 O -0.5497(4) -0.3754(3) 0.9293(2) 0.0272(16) Uani 1 1 d .
O44 O -0.7718(4) -0.6023(3) 0.7255(2) 0.0310(17) Uani 1 1 d .
O45 O -0.5629(4) -0.7692(3) 0.7877(2) 0.0247(4) Uani 1 1 d U
O46 O -0.3451(4) -0.5433(3) 0.9929(2) 0.0276(16) Uani 1 1 d .
O47 O -0.1286(4) -0.6810(3) 0.8583(2) 0.0342(18) Uani 1 1 d .
O48 O -0.5795(4) -0.7298(3) 0.6008(2) 0.0256(16) Uani 1 1 d .
O49 O -0.1490(4) -0.6482(3) 0.6717(2) 0.0332(18) Uani 1 1 d .
O50 O -0.3758(4) -0.4636(3) 0.5979(2) 0.0294(17) Uani 1 1 d .
O51 O -0.5823(4) -0.6262(3) 0.7865(2) 0.0265(16) Uani 1 1 d .
O52 O -0.2468(3) -0.6000(3) 0.9125(2) 0.0216(7) Uani 1 1 d U
O53 O -0.3751(4) -0.3381(3) 0.7834(2) 0.0256(7) Uani 1 1 d U
O54 O -0.5935(3) -0.6106(3) 0.6883(2) 0.0220(15) Uani 1 1 d .
O55 O -0.5346(3) -0.3702(3) 0.8231(2) 0.0239(15) Uani 1 1 d .
O56 O -0.3619(3) -0.3705(3) 0.90229(19) 0.0177(7) Uani 1 1 d U
O57 O -0.1395(3) -0.5197(3) 0.7585(2) 0.0208(14) Uani 1 1 d .
O58 O -0.3634(3) -0.6742(3) 0.6571(2) 0.0191(14) Uani 1 1 d .
O59 O -0.1335(3) -0.5405(3) 0.8574(2) 0.0212(4) Uani 1 1 d U
O60 O -0.3496(4) -0.7074(3) 0.8158(2) 0.0330(17) Uani 1 1 d .
O61 O -0.4606(3) -0.4969(3) 0.9048(2) 0.0222(15) Uani 1 1 d .
O62 O -0.4712(4) -0.5844(3) 0.6234(2) 0.0228(4) Uani 1 1 d U
O63 O -0.4727(4) -0.4518(3) 0.68461(19) 0.0223(15) Uani 1 1 d .
O64 O -0.2699(4) -0.4077(3) 0.71205(19) 0.0206(14) Uani 1 1 d .
O65 O -0.6325(3) -0.4778(3) 0.7274(2) 0.0213(15) Uani 1 1 d .
O66 O -0.4547(3) -0.6392(3) 0.8789(2) 0.0317(17) Uani 1 1 d .
O67 O -0.4818(4) -0.6915(3) 0.7228(2) 0.0264(15) Uani 1 1 d U
O68 O -0.0919(4) -0.3945(3) 0.90885(19) 0.0220(15) Uani 1 1 d .
O69 O -0.1944(3) -0.2959(3) 0.8819(2) 0.0204(4) Uani 1 1 d U
O70 O -0.2658(3) -0.5484(3) 0.6551(2) 0.0223(15) Uani 1 1 d .
O71 O -0.0900(4) -0.3689(3) 0.8084(2) 0.0260(16) Uani 1 1 d .
O72 O -0.2338(4) -0.6460(3) 0.7617(2) 0.0263(16) Uani 1 1 d .
O73 O -0.2577(3) -0.4608(3) 0.93605(19) 0.0162(4) Uani 1 1 d U
O74 O -0.6257(3) -0.4991(3) 0.8262(2) 0.0223(4) Uani 1 1 d U
O75 O -0.3568(3) -0.5709(3) 0.82362(18) 0.0154(4) Uani 1 1 d U
O76 O -0.4559(4) -0.4828(3) 0.7927(2) 0.0221(15) Uani 1 1 d .
O77 O -0.2606(3) -0.4473(3) 0.82635(18) 0.0159(13) Uani 1 1 d .
O78 O -0.3594(3) -0.5474(2) 0.73121(18) 0.0156(13) Uani 1 1 d .
N1 N -0.8882(6) -0.3003(5) 0.7976(4) 0.062(3) Uani 1 1 d .
H1C H -0.9565 -0.3223 0.7864 0.075 Uiso 1 1 calc R
H1D H -0.8804 -0.2511 0.8056 0.075 Uiso 1 1 calc R
N2 N -0.7617(7) -0.3856(6) 0.8146(6) 0.108(6) Uani 1 1 d .
H2C H -0.6961 -0.3627 0.8186 0.129 Uiso 1 1 calc R
H2D H -0.7605 -0.4283 0.8224 0.129 Uiso 1 1 calc R
N3 N -0.7501(7) -0.3514(6) 0.9407(4) 0.071(4) Uani 1 1 d .
H3C H -0.7896 -0.3937 0.9406 0.085 Uiso 1 1 calc R
H3D H -0.6854 -0.3565 0.9426 0.085 Uiso 1 1 calc R
N4 N -0.8776(7) -0.2572(5) 0.9214(4) 0.071(3) Uani 1 1 d .
H4C H -0.8536 -0.2093 0.9250 0.085 Uiso 1 1 calc R
H4D H -0.9472 -0.2696 0.9064 0.085 Uiso 1 1 calc R
N5 N 0.0945(5) 0.3056(5) 0.5305(3) 0.042(3) Uani 1 1 d .
H5C H 0.1109 0.2980 0.4975 0.051 Uiso 1 1 calc R
H5D H 0.0962 0.3539 0.5443 0.051 Uiso 1 1 calc R
N6 N 0.0249(5) 0.2070(4) 0.5768(3) 0.036(2) Uani 1 1 d .
H6C H -0.0154 0.2008 0.5993 0.043 Uiso 1 1 calc R
H6D H 0.0355 0.1626 0.5606 0.043 Uiso 1 1 calc R
N7 N -0.1863(6) 0.1665(5) 0.4911(3) 0.050(3) Uani 1 1 d .
N8 N -0.1194(5) 0.2743(4) 0.4518(3) 0.0412(7) Uani 1 1 d U
N9 N 0.5915(6) 0.1339(5) 0.8151(3) 0.0508(19) Uani 1 1 d U
H9B H 0.6372 0.1065 0.8096 0.061 Uiso 1 1 calc R
H9C H 0.6238 0.1820 0.8243 0.061 Uiso 1 1 calc R
N10 N 0.3889(5) 0.0579(4) 0.7876(3) 0.044(2) Uani 1 1 d .
H10B H 0.3365 0.0795 0.7906 0.053 Uiso 1 1 calc R
H10C H 0.3609 0.0094 0.7678 0.053 Uiso 1 1 calc R
N11 N 0.3519(5) 0.0823(4) 0.6735(3) 0.033(2) Uani 1 1 d .
N12 N 0.5519(5) 0.1351(3) 0.6954(3) 0.029(2) Uani 1 1 d .
N13 N -0.6047(5) -0.4641(4) 0.5388(3) 0.036(2) Uani 1 1 d .
H13B H -0.5711 -0.4267 0.5717 0.043 Uiso 1 1 calc R
H13C H -0.6485 -0.4471 0.5157 0.043 Uiso 1 1 calc R
N14 N -0.5683(5) -0.5989(4) 0.5000(3) 0.0367(7) Uani 1 1 d U
H14B H -0.5763 -0.6334 0.4664 0.044 Uiso 1 1 calc R
H14C H -0.5289 -0.6109 0.5284 0.044 Uiso 1 1 calc R
N15 N 0.0631(5) -0.0834(4) 1.0123(3) 0.033(2) Uani 1 1 d .
H15B H 0.1018 -0.0933 0.9885 0.040 Uiso 1 1 calc R
H15C H 0.1053 -0.0691 1.0485 0.040 Uiso 1 1 calc R
N16 N -0.1238(5) -0.0565(4) 1.0146(3) 0.0337(19) Uani 1 1 d U
H16B H -0.1364 -0.0272 1.0450 0.040 Uiso 1 1 calc R
H16C H -0.1801 -0.0677 0.9839 0.040 Uiso 1 1 calc R
N17 N -0.2321(5) -0.2653(4) 1.0935(3) 0.040(2) Uani 1 1 d .
H17C H -0.2103 -0.2183 1.1175 0.048 Uiso 1 1 calc R
H17D H -0.2042 -0.2682 1.0646 0.048 Uiso 1 1 calc R
N18 N -0.3329(4) -0.3968(4) 1.0926(3) 0.034(2) Uani 1 1 d .
H18C H -0.3316 -0.4444 1.0784 0.040 Uiso 1 1 calc R
H18D H -0.3708 -0.3947 1.1172 0.040 Uiso 1 1 calc R
N19 N -0.1483(5) -0.4080(4) 1.1756(3) 0.0362(7) Uani 1 1 d U
H19B H -0.1903 -0.4149 1.1970 0.043 Uiso 1 1 calc R
H19C H -0.1562 -0.4520 1.1494 0.043 Uiso 1 1 calc R
N20 N -0.0457(6) -0.2710(4) 1.1847(3) 0.047(2) Uani 1 1 d U
H20B H 0.0008 -0.2759 1.1651 0.057 Uiso 1 1 calc R
H20C H -0.0471 -0.2230 1.1959 0.057 Uiso 1 1 calc R
Cu1 Cu -0.81482(10) -0.32232(8) 0.86905(6) 0.0646(5) Uani 1 1 d .
Cu2 Cu -0.04892(7) 0.24278(6) 0.51551(4) 0.0313(3) Uani 1 1 d .
Cu3 Cu 0.46914(8) 0.10315(6) 0.74464(4) 0.0333(3) Uani 1 1 d .
Cu4 Cu -0.5000 -0.5000 0.5000 0.0289(4) Uani 1 2 d S
Cu5 Cu 0.0000 0.0000 1.0000 0.0316(4) Uani 1 2 d S
Cu6 Cu -0.18717(7) -0.33552(6) 1.13605(4) 0.0321(3) Uani 1 1 d .
C1 C -0.8445(10) -0.3278(7) 0.7514(6) 0.083 Uiso 1 1 d .
H1A H -0.7808 -0.2930 0.7557 0.100 Uiso 1 1 calc R
H1B H -0.8935 -0.3360 0.7142 0.100 Uiso 1 1 calc R
C2 C -0.8232(9) -0.4017(7) 0.7576(5) 0.071(3) Uani 1 1 d U
H2A H -0.8880 -0.4378 0.7496 0.085 Uiso 1 1 calc R
H2B H -0.7868 -0.4218 0.7311 0.085 Uiso 1 1 calc R
C3 C -0.7490(8) -0.2905(8) 0.9859(7) 0.114(7) Uani 1 1 d .
H3A H -0.6941 -0.2487 0.9899 0.137 Uiso 1 1 calc R
H3B H -0.7325 -0.3026 1.0212 0.137 Uiso 1 1 calc R
C4 C -0.8490(9) -0.2676(7) 0.9784(5) 0.092(5) Uani 1 1 d .
H4A H -0.9029 -0.3056 0.9805 0.111 Uiso 1 1 calc R
H4B H -0.8405 -0.2218 1.0084 0.111 Uiso 1 1 calc R
C5 C 0.1709(7) 0.2855(6) 0.5727(5) 0.057(4) Uani 1 1 d .
H5A H 0.1981 0.2472 0.5522 0.069 Uiso 1 1 calc R
H5B H 0.2285 0.3286 0.5944 0.069 Uiso 1 1 calc R
C6 C 0.1249(8) 0.2588(6) 0.6124(4) 0.052(4) Uani 1 1 d .
H6A H 0.1695 0.2338 0.6323 0.063 Uiso 1 1 calc R
H6B H 0.1150 0.2998 0.6406 0.063 Uiso 1 1 calc R
C7 C -0.2151(6) 0.1097(5) 0.5088(4) 0.043(3) Uani 1 1 d .
H7A H -0.1676 0.0995 0.5370 0.052 Uiso 1 1 calc R
C8 C -0.3110(7) 0.0676(6) 0.4864(4) 0.051(4) Uani 1 1 d .
H8A H -0.3246 0.0278 0.5000 0.061 Uiso 1 1 calc R
C9 C -0.3858(8) 0.0728(6) 0.4502(5) 0.065(4) Uani 1 1 d .
H9A H -0.4533 0.0444 0.4408 0.078 Uiso 1 1 calc R
C10 C -0.3574(7) 0.1267(6) 0.4245(5) 0.069(4) Uani 1 1 d .
H10A H -0.4048 0.1300 0.3927 0.083 Uiso 1 1 calc R
C11 C -0.2608(7) 0.1736(5) 0.4464(5) 0.054(4) Uani 1 1 d .
C12 C -0.2265(7) 0.2347(6) 0.4252(4) 0.055(4) Uani 1 1 d .
C13 C -0.2885(7) 0.2638(3) 0.3854(3) 0.069(3) Uani 1 1 d DU
H13A H -0.3579 0.2391 0.3662 0.082 Uiso 1 1 calc R
C14 C -0.2460(7) 0.3278(3) 0.3754(3) 0.070(3) Uani 1 1 d DU
H14A H -0.2868 0.3466 0.3505 0.083 Uiso 1 1 calc R
C15 C -0.1444(9) 0.3625(7) 0.4024(5) 0.068(3) Uani 1 1 d U
H15A H -0.1147 0.4046 0.3951 0.081 Uiso 1 1 calc R
C16 C -0.0833(8) 0.3353(5) 0.4416(4) 0.051(2) Uani 1 1 d U
H16A H -0.0147 0.3616 0.4610 0.061 Uiso 1 1 calc R
C17 C 0.5499(9) 0.1214(7) 0.8609(4) 0.065(2) Uani 1 1 d U
H17A H 0.6028 0.1089 0.8872 0.078 Uiso 1 1 calc R
H17B H 0.5402 0.1683 0.8820 0.078 Uiso 1 1 calc R
C18 C 0.4539(12) 0.0657(9) 0.8459(5) 0.105(6) Uani 1 1 d .
H18A H 0.4169 0.0801 0.8734 0.126 Uiso 1 1 calc R
H18B H 0.4688 0.0186 0.8467 0.126 Uiso 1 1 calc R
C19 C 0.2503(7) 0.0567(5) 0.6643(4) 0.042(2) Uani 1 1 d U
H19A H 0.2304 0.0400 0.6922 0.051 Uiso 1 1 calc R
C20 C 0.1765(8) 0.0534(7) 0.6190(5) 0.066(4) Uani 1 1 d .
H20A H 0.1071 0.0355 0.6158 0.079 Uiso 1 1 calc R
C21 C 0.2049(7) 0.0785(5) 0.5724(4) 0.048(3) Uani 1 1 d .
H21A H 0.1551 0.0768 0.5395 0.057 Uiso 1 1 calc R
C22 C 0.3078(6) 0.1038(5) 0.5815(4) 0.035(3) Uani 1 1 d .
H22A H 0.3309 0.1220 0.5551 0.042 Uiso 1 1 calc R
C23 C 0.3800(6) 0.1025(5) 0.6312(3) 0.035(3) Uani 1 1 d .
C24 C 0.4934(6) 0.1277(4) 0.6417(3) 0.029(2) Uani 1 1 d .
C25 C 0.5412(6) 0.1411(4) 0.6030(3) 0.028(2) Uani 1 1 d .
H25A H 0.5000 0.1327 0.5658 0.034 Uiso 1 1 calc R
C26 C 0.6447(6) 0.1658(4) 0.6155(4) 0.031(2) Uani 1 1 d .
H26A H 0.6747 0.1751 0.5881 0.038 Uiso 1 1 calc R
C27 C 0.7033(6) 0.1765(4) 0.6697(3) 0.031(2) Uani 1 1 d U
H27A H 0.7747 0.1965 0.6811 0.037 Uiso 1 1 calc R
C28 C 0.6548(6) 0.1569(4) 0.7085(4) 0.038(3) Uani 1 1 d .
H28A H 0.6958 0.1592 0.7443 0.045 Uiso 1 1 calc R
C29 C -0.6635(7) -0.5259(6) 0.5509(4) 0.051(3) Uani 1 1 d .
H29A H -0.7327 -0.5196 0.5497 0.061 Uiso 1 1 calc R
H29B H -0.6290 -0.5260 0.5891 0.061 Uiso 1 1 calc R
C30 C -0.6712(7) -0.5967(5) 0.5084(4) 0.043(2) Uani 1 1 d U
H30A H -0.7213 -0.6023 0.4722 0.052 Uiso 1 1 calc R
H30B H -0.6952 -0.6374 0.5215 0.052 Uiso 1 1 calc R
C31 C -0.0210(9) -0.1546(6) 1.0012(6) 0.080(5) Uani 1 1 d .
H31A H 0.0069 -0.1863 1.0217 0.097 Uiso 1 1 calc R
H31B H -0.0488 -0.1824 0.9606 0.097 Uiso 1 1 calc R
C32 C -0.1083(7) -0.1233(5) 1.0255(4) 0.055(3) Uani 1 1 d .
H32A H -0.1736 -0.1610 1.0083 0.065 Uiso 1 1 calc R
H32B H -0.0887 -0.1142 1.0666 0.065 Uiso 1 1 calc R
C33 C -0.3421(7) -0.2862(5) 1.0716(3) 0.040(3) Uani 1 1 d .
H33A H -0.3646 -0.2663 1.0407 0.048 Uiso 1 1 calc R
H33B H -0.3717 -0.2664 1.1016 0.048 Uiso 1 1 calc R
C34 C -0.3808(6) -0.3742(6) 1.0484(4) 0.060(4) Uani 1 1 d .
H34A H -0.4558 -0.3901 1.0389 0.072 Uiso 1 1 calc R
H34B H -0.3608 -0.3944 1.0145 0.072 Uiso 1 1 calc R
C35 C -0.0389(6) -0.3797(4) 1.2127(4) 0.037(3) Uani 1 1 d .
H35A H -0.0282 -0.4009 1.2436 0.044 Uiso 1 1 calc R
H35B H 0.0075 -0.3931 1.1906 0.044 Uiso 1 1 calc R
C36 C -0.0176(9) -0.2981(6) 1.2363(5) 0.065(3) Uani 1 1 d U
H36A H 0.0551 -0.2766 1.2582 0.079 Uiso 1 1 calc R
H36B H -0.0596 -0.2843 1.2613 0.079 Uiso 1 1 calc R
O1W O -0.0996(6) 0.3363(4) 0.5729(3) 0.078(3) Uani 1 1 d .
O2W O -0.2846(6) 0.3784(4) 0.5354(3) 0.067(3) Uani 1 1 d .
O3W O -0.5481(6) -0.2590(5) 0.4880(3) 0.077(3) Uani 1 1 d .
O4W O -0.2190(6) -0.2352(5) 1.2321(5) 0.106(4) Uani 1 1 d .
O5W O -0.0978(8) -0.3959(6) 1.0609(3) 0.118(4) Uani 1 1 d .
O6W O -0.0851(10) -0.5504(8) 1.0234(6) 0.157(5) Uiso 1 1 d .
O7W O -0.6531(18) -0.2243(11) 0.8871(10) 0.135(10) Uani 0.50 1 d P
O8W O -0.4468(6) -0.2077(4) 0.7792(4) 0.094(3) Uani 1 1 d .
O9W O 0.4311(11) -0.1603(10) 0.7977(8) 0.088(7) Uani 0.50 1 d P
O10W O -0.3872(11) -0.2197(9) 0.8973(7) 0.067(3) Uani 0.50 1 d PU
O11W O -1.0528(19) -0.4766(15) 0.6497(11) 0.136(9) Uiso 0.50 1 d P
O12W O -0.0784(15) -0.4795(12) 0.9667(8) 0.099(6) Uiso 0.50 1 d P
O13W O 0.1203(12) 0.4529(8) 0.6151(7) 0.073(6) 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'
Gd Gd -0.1653 3.9035 '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 O15 104.0(3) . .
O1 W1 O13 100.3(2) . .
O15 W1 O13 92.1(2) . .
O1 W1 O22 103.6(2) . .
O15 W1 O22 92.3(2) . .
O13 W1 O22 153.9(2) . .
O1 W1 O14 97.5(2) . .
O15 W1 O14 158.48(18) . .
O13 W1 O14 82.5(2) . .
O22 W1 O14 84.0(2) . .
O1 W1 O36 165.2(2) . .
O15 W1 O36 89.45(19) . .
O13 W1 O36 72.65(19) . .
O22 W1 O36 81.68(19) . .
O14 W1 O36 69.05(16) . .
O2 W2 O12 100.7(3) . .
O2 W2 O34 101.1(2) . .
O12 W2 O34 90.3(2) . .
O2 W2 O35 103.1(3) . .
O12 W2 O35 156.2(2) . .
O34 W2 O35 84.8(2) . .
O2 W2 O13 100.9(3) . .
O12 W2 O13 90.1(2) . .
O34 W2 O13 157.5(2) . .
O35 W2 O13 85.7(2) . .
O2 W2 O36 171.77(19) . .
O12 W2 O36 75.1(2) . .
O34 W2 O36 86.13(19) . .
O35 W2 O36 81.3(2) . .
O13 W2 O36 72.3(2) . .
O3 W3 O14 102.4(2) . .
O3 W3 O28 102.1(3) . .
O14 W3 O28 93.0(2) . .
O3 W3 O29 102.3(2) . .
O14 W3 O29 155.1(2) . .
O28 W3 O29 85.0(2) . .
O3 W3 O12 100.8(3) . .
O14 W3 O12 88.2(2) . .
O28 W3 O12 156.2(2) . .
O29 W3 O12 84.0(2) . .
O3 W3 O36 171.3(2) . .
O14 W3 O36 72.29(18) . .
O28 W3 O36 85.3(2) . .
O29 W3 O36 82.8(2) . .
O12 W3 O36 72.5(2) . .
O4 W4 O30 104.0(3) . .
O4 W4 O22 104.5(2) . .
O30 W4 O22 94.9(2) . .
O4 W4 O17 99.6(2) . .
O30 W4 O17 91.1(2) . .
O22 W4 O17 152.9(2) . .
O4 W4 O27 97.2(2) . .
O30 W4 O27 158.2(2) . .
O22 W4 O27 84.0(2) . .
O17 W4 O27 80.8(2) . .
O4 W4 O38 164.2(2) . .
O30 W4 O38 88.9(2) . .
O22 W4 O38 83.07(19) . .
O17 W4 O38 70.6(2) . .
O27 W4 O38 69.43(18) . .
O5 W5 O27 103.6(3) . .
O5 W5 O25 101.9(3) . .
O27 W5 O25 89.4(2) . .
O5 W5 O16 103.8(3) . .
O27 W5 O16 152.6(2) . .
O25 W5 O16 86.6(2) . .
O5 W5 O28 101.2(3) . .
O27 W5 O28 90.2(2) . .
O25 W5 O28 156.4(2) . .
O16 W5 O28 82.9(2) . .
O5 W5 O38 172.2(2) . .
O27 W5 O38 72.28(19) . .
O25 W5 O38 71.8(2) . .
O16 W5 O38 80.7(2) . .
O28 W5 O38 85.6(2) . .
O6 W6 O17 102.9(2) . .
O6 W6 O25 102.9(3) . .
O17 W6 O25 88.3(3) . .
O6 W6 O21 103.1(2) . .
O17 W6 O21 90.3(2) . .
O25 W6 O21 153.7(2) . .
O6 W6 O19 100.9(2) . .
O17 W6 O19 156.2(2) . .
O25 W6 O19 86.1(3) . .
O21 W6 O19 84.6(2) . .
O6 W6 O38 174.67(19) . .
O17 W6 O38 73.00(19) . .
O25 W6 O38 73.9(2) . .
O21 W6 O38 80.6(2) . .
O19 W6 O38 83.19(18) . .
O7 W7 O29 100.9(3) . .
O7 W7 O16 103.8(3) . .
O29 W7 O16 85.8(2) . .
O7 W7 O20 100.9(3) . .
O29 W7 O20 89.9(2) . .
O16 W7 O20 155.3(3) . .
O7 W7 O26 100.4(3) . .
O29 W7 O26 158.7(3) . .
O16 W7 O26 88.1(2) . .
O20 W7 O26 87.1(2) . .
O7 W7 O37 171.1(2) . .
O29 W7 O37 86.0(2) . .
O16 W7 O37 82.2(2) . .
O20 W7 O37 73.2(2) . .
O26 W7 O37 72.9(2) . .
O8 W8 O31 104.5(2) . .
O8 W8 O19 101.3(2) . .
O31 W8 O19 88.8(2) . .
O8 W8 O23 99.7(2) . .
O31 W8 O23 90.5(2) . .
O19 W8 O23 158.47(18) . .
O8 W8 O26 99.4(2) . .
O31 W8 O26 156.06(19) . .
O19 W8 O26 88.3(2) . .
O23 W8 O26 83.7(2) . .
O8 W8 O37 169.7(2) . .
O31 W8 O37 83.8(2) . .
O19 W8 O37 84.85(19) . .
O23 W8 O37 73.69(17) . .
O26 W8 O37 72.3(2) . .
O9 W9 O32 102.6(3) . .
O9 W9 O23 101.7(2) . .
O32 W9 O23 92.4(2) . .
O9 W9 O34 100.0(2) . .
O32 W9 O34 87.9(2) . .
O23 W9 O34 157.7(2) . .
O9 W9 O20 101.7(3) . .
O32 W9 O20 155.6(2) . .
O23 W9 O20 84.6(2) . .
O34 W9 O20 85.9(2) . .
O9 W9 O37 172.0(3) . .
O32 W9 O37 84.0(2) . .
O23 W9 O37 73.12(18) . .
O34 W9 O37 84.77(18) . .
O20 W9 O37 72.0(2) . .
O10 W10 O33 102.5(3) . .
O10 W10 O21 102.1(3) . .
O33 W10 O21 93.8(2) . .
O10 W10 O24 98.9(2) . .
O33 W10 O24 94.8(2) . .
O21 W10 O24 155.0(2) . .
O10 W10 O31 93.4(2) . .
O33 W10 O31 164.04(19) . .
O21 W10 O31 81.3(2) . .
O24 W10 O31 84.1(2) . .
O10 W10 O39 170.5(2) . .
O33 W10 O39 84.2(2) . .
O21 W10 O39 83.8(2) . .
O24 W10 O39 73.72(19) . .
O31 W10 O39 80.16(18) . .
O11 W11 O18 102.4(3) . .
O11 W11 O35 101.3(2) . .
O18 W11 O35 93.2(2) . .
O11 W11 O24 99.4(2) . .
O18 W11 O24 95.9(2) . .
O35 W11 O24 154.9(2) . .
O11 W11 O32 94.9(3) . .
O18 W11 O32 162.7(2) . .
O35 W11 O32 83.5(2) . .
O24 W11 O32 80.9(2) . .
O11 W11 O39 170.33(18) . .
O18 W11 O39 83.6(2) . .
O35 W11 O39 85.7(2) . .
O24 W11 O39 72.19(19) . .
O32 W11 O39 79.2(2) . .
O40 W12 O71 101.0(3) . .
O40 W12 O57 100.5(2) . .
O71 W12 O57 95.4(2) . .
O40 W12 O68 100.9(2) . .
O71 W12 O68 94.1(2) . .
O57 W12 O68 154.4(2) . .
O40 W12 O59 97.9(2) . .
O71 W12 O59 161.1(2) . .
O57 W12 O59 81.2(2) . .
O68 W12 O59 82.1(2) . .
O40 W12 O77 172.3(2) . .
O71 W12 O77 82.6(2) . .
O57 W12 O77 85.83(18) . .
O68 W12 O77 71.89(18) . .
O59 W12 O77 78.66(19) . .
O41 W13 O69 102.2(3) . .
O41 W13 O68 100.0(2) . .
O69 W13 O68 93.6(2) . .
O41 W13 O56 101.1(2) . .
O69 W13 O56 94.4(2) . .
O68 W13 O56 155.21(18) . .
O41 W13 O73 94.2(2) . .
O69 W13 O73 163.45(17) . .
O68 W13 O73 85.5(2) . .
O56 W13 O73 80.1(2) . .
O41 W13 O77 171.2(2) . .
O69 W13 O77 84.00(19) . .
O68 W13 O77 73.11(17) . .
O56 W13 O77 84.49(17) . .
O73 W13 O77 79.93(18) . .
O42 W14 O53 103.4(3) . .
O42 W14 O63 104.4(3) . .
O53 W14 O63 94.4(2) . .
O42 W14 O55 98.9(3) . .
O53 W14 O55 89.5(2) . .
O63 W14 O55 154.8(2) . .
O42 W14 O65 98.5(2) . .
O53 W14 O65 157.1(2) . .
O63 W14 O65 86.5(2) . .
O55 W14 O65 80.54(19) . .
O42 W14 O76 166.5(2) . .
O53 W14 O76 86.3(2) . .
O63 W14 O76 83.9(2) . .
O55 W14 O76 71.5(2) . .
O65 W14 O76 71.09(18) . .
O43 W15 O61 102.2(3) . .
O43 W15 O56 101.2(2) . .
O61 W15 O56 87.4(2) . .
O43 W15 O55 99.0(2) . .
O61 W15 O55 158.6(2) . .
O56 W15 O55 91.0(2) . .
O43 W15 O74 102.0(2) . .
O61 W15 O74 86.8(2) . .
O56 W15 O74 156.7(2) . .
O55 W15 O74 86.3(2) . .
O43 W15 O76 171.6(2) . .
O61 W15 O76 85.5(2) . .
O56 W15 O76 82.29(18) . .
O55 W15 O76 73.2(2) . .
O74 W15 O76 74.76(19) . .
O44 W16 O65 101.8(2) . .
O44 W16 O54 102.1(2) . .
O65 W16 O54 91.7(2) . .
O44 W16 O51 103.2(3) . .
O65 W16 O51 155.01(19) . .
O54 W16 O51 84.5(2) . .
O44 W16 O74 100.0(2) . .
O65 W16 O74 88.2(2) . .
O54 W16 O74 157.42(19) . .
O51 W16 O74 86.2(2) . .
O44 W16 O76 170.3(2) . .
O65 W16 O76 72.21(19) . .
O54 W16 O76 85.85(17) . .
O51 W16 O76 82.88(19) . .
O74 W16 O76 72.61(18) . .
O45 W17 O67 102.2(2) . .
O45 W17 O66 101.1(2) . .
O67 W17 O66 156.6(2) . .
O45 W17 O60 100.6(2) . .
O67 W17 O60 91.4(2) . .
O66 W17 O60 87.2(2) . .
O45 W17 O51 101.6(2) . .
O67 W17 O51 85.1(2) . .
O66 W17 O51 87.4(2) . .
O60 W17 O51 157.7(2) . .
O45 W17 O75 172.2(2) . .
O67 W17 O75 83.48(18) . .
O66 W17 O75 73.7(2) . .
O60 W17 O75 73.7(2) . .
O51 W17 O75 84.06(18) . .
O46 W18 O73 102.9(2) . .
O46 W18 O61 103.1(2) . .
O73 W18 O61 88.5(2) . .
O46 W18 O52 100.0(2) . .
O73 W18 O52 89.3(2) . .
O61 W18 O52 156.7(2) . .
O46 W18 O66 102.0(2) . .
O73 W18 O66 155.2(2) . .
O61 W18 O66 86.2(2) . .
O52 W18 O66 86.1(2) . .
O46 W18 O75 169.8(2) . .
O73 W18 O75 84.27(18) . .
O61 W18 O75 84.13(19) . .
O52 W18 O75 72.59(19) . .
O66 W18 O75 71.1(2) . .
O47 W19 O59 102.3(2) . .
O47 W19 O52 101.0(3) . .
O59 W19 O52 91.1(2) . .
O47 W19 O72 102.2(3) . .
O59 W19 O72 88.2(2) . .
O52 W19 O72 156.4(2) . .
O47 W19 O60 101.4(2) . .
O59 W19 O60 156.3(2) . .
O52 W19 O60 85.3(2) . .
O72 W19 O60 85.9(2) . .
O47 W19 O75 171.9(2) . .
O59 W19 O75 84.53(19) . .
O52 W19 O75 74.21(19) . .
O72 W19 O75 82.2(2) . .
O60 W19 O75 71.89(19) . .
O48 W20 O62 102.2(2) . .
O48 W20 O54 101.1(2) . .
O62 W20 O54 91.7(2) . .
O48 W20 O58 101.6(2) . .
O62 W20 O58 89.0(2) . .
O54 W20 O58 156.56(17) . .
O48 W20 O67 104.4(2) . .
O62 W20 O67 153.47(18) . .
O54 W20 O67 82.7(2) . .
O58 W20 O67 86.3(2) . .
O48 W20 O78 171.5(2) . .
O62 W20 O78 72.49(17) . .
O54 W20 O78 85.84(16) . .
O58 W20 O78 72.04(16) . .
O67 W20 O78 81.24(17) . .
O49 W21 O70 100.9(3) . .
O49 W21 O72 102.2(3) . .
O70 W21 O72 156.9(2) . .
O49 W21 O57 101.8(2) . .
O70 W21 O57 88.2(2) . .
O72 W21 O57 86.5(2) . .
O49 W21 O58 101.8(2) . .
O70 W21 O58 86.4(2) . .
O72 W21 O58 89.5(2) . .
O57 W21 O58 156.3(2) . .
O49 W21 O78 172.5(2) . .
O70 W21 O78 72.4(2) . .
O72 W21 O78 84.5(2) . .
O57 W21 O78 81.72(18) . .
O58 W21 O78 74.66(18) . .
O50 W22 O64 105.6(2) . .
O50 W22 O63 102.7(2) . .
O64 W22 O63 91.7(2) . .
O50 W22 O70 102.1(3) . .
O64 W22 O70 94.9(2) . .
O63 W22 O70 151.6(2) . .
O50 W22 O62 95.2(2) . .
O64 W22 O62 159.1(2) . .
O63 W22 O62 82.3(2) . .
O70 W22 O62 81.73(19) . .
O50 W22 O78 164.1(2) . .
O64 W22 O78 89.0(2) . .
O63 W22 O78 82.6(2) . .
O70 W22 O78 69.9(2) . .
O62 W22 O78 70.43(17) . .
O53 Gd1 O64 72.47(18) . .
O53 Gd1 O71 113.57(19) . .
O64 Gd1 O71 72.94(16) . .
O53 Gd1 O33 148.27(16) . .
O64 Gd1 O33 137.52(17) . .
O71 Gd1 O33 76.08(16) . .
O53 Gd1 O69 74.11(16) . .
O64 Gd1 O69 115.25(17) . .
O71 Gd1 O69 72.27(18) . .
O33 Gd1 O69 81.09(16) . .
O53 Gd1 O30 134.49(16) . .
O64 Gd1 O30 75.35(17) . .
O71 Gd1 O30 85.96(19) . .
O33 Gd1 O30 74.14(15) . .
O69 Gd1 O30 150.34(16) . .
O53 Gd1 O18 78.52(17) . .
O64 Gd1 O18 145.38(16) . .
O71 Gd1 O18 137.78(15) . .
O33 Gd1 O18 75.49(15) . .
O69 Gd1 O18 73.02(18) . .
O30 Gd1 O18 115.00(18) . .
O53 Gd1 O15 73.02(19) . .
O64 Gd1 O15 82.23(16) . .
O71 Gd1 O15 150.04(17) . .
O33 Gd1 O15 114.50(17) . .
O69 Gd1 O15 135.28(17) . .
O30 Gd1 O15 71.49(18) . .
O18 Gd1 O15 71.40(15) . .
O77 P1 O76 110.6(3) . .
O77 P1 O75 109.1(3) . .
O76 P1 O75 109.6(3) . .
O77 P1 O78 111.4(3) . .
O76 P1 O78 108.5(3) . .
O75 P1 O78 107.6(3) . .
O39 P2 O38 109.8(3) . .
O39 P2 O36 113.1(3) . .
O38 P2 O36 107.8(3) . .
O39 P2 O37 108.4(3) . .
O38 P2 O37 107.6(3) . .
O36 P2 O37 110.0(3) . .
W2 O12 W3 124.5(3) . .
W1 O13 W2 124.8(3) . .
W3 O14 W1 127.4(2) . .
W1 O15 Gd1 157.6(3) . .
W7 O16 W5 154.1(3) . .
W6 O17 W4 126.5(3) . .
W11 O18 Gd1 139.4(3) . .
W8 O19 W6 149.4(3) . .
W7 O20 W9 124.1(3) . .
W6 O21 W10 156.5(3) . .
W4 O22 W1 144.2(3) . .
W9 O23 W8 122.9(2) . .
W10 O24 W11 119.7(2) . .
W6 O25 W5 126.3(3) . .
W7 O26 W8 123.3(3) . .
W5 O27 W4 128.1(2) . .
W3 O28 W5 153.0(3) . .
W7 O29 W3 149.8(3) . .
W4 O30 Gd1 155.6(3) . .
W8 O31 W10 150.6(3) . .
W9 O32 W11 150.0(3) . .
W10 O33 Gd1 139.9(3) . .
W2 O34 W9 150.0(3) . .
W2 O35 W11 154.5(3) . .
P2 O36 W1 125.0(3) . .
P2 O36 W2 124.4(3) . .
W1 O36 W2 90.29(16) . .
P2 O36 W3 126.8(3) . .
W1 O36 W3 91.26(13) . .
W2 O36 W3 87.65(16) . .
P2 O37 W8 124.2(3) . .
P2 O37 W7 126.7(3) . .
W8 O37 W7 91.57(18) . .
P2 O37 W9 123.1(3) . .
W8 O37 W9 90.03(14) . .
W7 O37 W9 90.7(2) . .
P2 O38 W6 127.8(2) . .
P2 O38 W4 123.5(3) . .
W6 O38 W4 89.78(17) . .
P2 O38 W5 126.3(3) . .
W6 O38 W5 87.57(18) . .
W4 O38 W5 90.17(15) . .
P2 O39 W10 131.1(3) . .
P2 O39 W11 127.1(3) . .
W10 O39 W11 91.61(19) . .
W16 O51 W17 150.6(3) . .
W19 O52 W18 124.7(3) . .
W14 O53 Gd1 153.1(3) . .
W16 O54 W20 152.7(3) . .
W15 O55 W14 124.4(3) . .
W15 O56 W13 154.4(3) . .
W21 O57 W12 154.8(3) . .
W21 O58 W20 125.4(2) . .
W19 O59 W12 151.0(3) . .
W17 O60 W19 123.3(3) . .
W15 O61 W18 147.7(3) . .
W20 O62 W22 127.0(2) . .
W14 O63 W22 144.0(2) . .
W22 O64 Gd1 158.2(3) . .
W16 O65 W14 127.0(2) . .
W17 O66 W18 124.8(3) . .
W17 O67 W20 153.9(3) . .
W13 O68 W12 120.6(2) . .
W13 O69 Gd1 139.8(2) . .
W21 O70 W22 127.4(3) . .
W12 O71 Gd1 141.1(3) . .
W21 O72 W19 149.7(3) . .
W18 O73 W13 151.7(2) . .
W15 O74 W16 124.5(3) . .
P1 O75 W17 128.5(2) . .
P1 O75 W19 124.4(3) . .
W17 O75 W19 91.12(17) . .
P1 O75 W18 122.7(2) . .
W17 O75 W18 90.38(17) . .
W19 O75 W18 88.42(15) . .
P1 O76 W15 125.6(3) . .
P1 O76 W14 125.4(3) . .
W15 O76 W14 90.92(18) . .
P1 O76 W16 125.9(3) . .
W15 O76 W16 87.89(17) . .
W14 O76 W16 89.65(16) . .
P1 O77 W13 130.6(3) . .
P1 O77 W12 128.6(3) . .
W13 O77 W12 91.50(13) . .
P1 O78 W21 126.2(3) . .
P1 O78 W22 124.8(3) . .
W21 O78 W22 90.27(17) . .
P1 O78 W20 126.1(3) . .
W21 O78 W20 87.75(14) . .
W22 O78 W20 90.01(14) . .
C1 N1 Cu1 110.0(8) . .
C1 N1 H1C 109.7 . .
Cu1 N1 H1C 109.7 . .
C1 N1 H1D 109.7 . .
Cu1 N1 H1D 109.7 . .
H1C N1 H1D 108.2 . .
C2 N2 Cu1 111.6(9) . .
C2 N2 H2C 109.3 . .
Cu1 N2 H2C 109.3 . .
C2 N2 H2D 109.3 . .
Cu1 N2 H2D 109.3 . .
H2C N2 H2D 108.0 . .
C3 N3 Cu1 102.0(10) . .
C3 N3 H3C 111.4 . .
Cu1 N3 H3C 111.4 . .
C3 N3 H3D 111.4 . .
Cu1 N3 H3D 111.4 . .
H3C N3 H3D 109.2 . .
C4 N4 Cu1 109.0(7) . .
C4 N4 H4C 109.9 . .
Cu1 N4 H4C 109.9 . .
C4 N4 H4D 109.9 . .
Cu1 N4 H4D 109.9 . .
H4C N4 H4D 108.3 . .
C5 N5 Cu2 109.4(6) . .
C5 N5 H5C 109.8 . .
Cu2 N5 H5C 109.8 . .
C5 N5 H5D 109.8 . .
Cu2 N5 H5D 109.8 . .
H5C N5 H5D 108.2 . .
C6 N6 Cu2 112.1(7) . .
C6 N6 H6C 109.2 . .
Cu2 N6 H6C 109.2 . .
C6 N6 H6D 109.2 . .
Cu2 N6 H6D 109.2 . .
H6C N6 H6D 107.9 . .
C7 N7 C11 115.2(7) . .
C7 N7 Cu2 131.2(6) . .
C11 N7 Cu2 113.5(7) . .
C16 N8 C12 120.1(9) . .
C16 N8 Cu2 125.0(6) . .
C12 N8 Cu2 113.2(7) . .
C17 N9 Cu3 106.0(6) . .
C17 N9 H9B 110.5 . .
Cu3 N9 H9B 110.5 . .
C17 N9 H9C 110.5 . .
Cu3 N9 H9C 110.5 . .
H9B N9 H9C 108.7 . .
C18 N10 Cu3 112.4(8) . .
C18 N10 H10B 109.1 . .
Cu3 N10 H10B 109.1 . .
C18 N10 H10C 109.1 . .
Cu3 N10 H10C 109.1 . .
H10B N10 H10C 107.8 . .
C19 N11 C23 116.8(7) . .
C19 N11 Cu3 128.5(7) . .
C23 N11 Cu3 114.5(5) . .
C28 N12 C24 118.2(8) . .
C28 N12 Cu3 127.4(6) . .
C24 N12 Cu3 114.2(5) . .
C29 N13 Cu4 109.3(6) . .
C29 N13 H13B 109.8 . .
Cu4 N13 H13B 109.8 . .
C29 N13 H13C 109.8 . .
Cu4 N13 H13C 109.8 . .
H13B N13 H13C 108.3 . .
C30 N14 Cu4 108.7(6) . .
C30 N14 H14B 109.9 . .
Cu4 N14 H14B 109.9 . .
C30 N14 H14C 109.9 . .
Cu4 N14 H14C 109.9 . .
H14B N14 H14C 108.3 . .
C31 N15 Cu5 111.9(6) . .
C31 N15 H15B 109.2 . .
Cu5 N15 H15B 109.2 . .
C31 N15 H15C 109.2 . .
Cu5 N15 H15C 109.2 . .
H15B N15 H15C 107.9 . .
C32 N16 Cu5 112.7(6) . .
C32 N16 H16B 109.0 . .
Cu5 N16 H16B 109.0 . .
C32 N16 H16C 109.0 . .
Cu5 N16 H16C 109.0 . .
H16B N16 H16C 107.8 . .
C33 N17 Cu6 108.1(6) . .
C33 N17 H17C 110.1 . .
Cu6 N17 H17C 110.1 . .
C33 N17 H17D 110.1 . .
Cu6 N17 H17D 110.1 . .
H17C N17 H17D 108.4 . .
C34 N18 Cu6 113.6(6) . .
C34 N18 H18C 108.8 . .
Cu6 N18 H18C 108.8 . .
C34 N18 H18D 108.8 . .
Cu6 N18 H18D 108.8 . .
H18C N18 H18D 107.7 . .
C35 N19 Cu6 109.9(6) . .
C35 N19 H19B 109.7 . .
Cu6 N19 H19B 109.7 . .
C35 N19 H19C 109.7 . .
Cu6 N19 H19C 109.7 . .
H19B N19 H19C 108.2 . .
C36 N20 Cu6 105.3(6) . .
C36 N20 H20B 110.7 . .
Cu6 N20 H20B 110.7 . .
C36 N20 H20C 110.7 . .
Cu6 N20 H20C 110.7 . .
H20B N20 H20C 108.8 . .
N2 Cu1 N4 176.5(4) . .
N2 Cu1 N1 82.2(5) . .
N4 Cu1 N1 94.6(4) . .
N2 Cu1 N3 97.9(5) . .
N4 Cu1 N3 85.2(4) . .
N1 Cu1 N3 175.6(4) . .
N8 Cu2 N6 176.9(3) . .
N8 Cu2 N5 96.6(3) . .
N6 Cu2 N5 82.9(3) . .
N8 Cu2 N7 83.4(3) . .
N6 Cu2 N7 96.5(3) . .
N5 Cu2 N7 170.3(3) . .
N8 Cu2 O1W 85.0(3) . .
N6 Cu2 O1W 98.2(3) . .
N5 Cu2 O1W 94.5(3) . .
N7 Cu2 O1W 95.1(3) . .
N10 Cu3 N11 97.6(3) . .
N10 Cu3 N9 86.7(3) . .
N11 Cu3 N9 174.3(4) . .
N10 Cu3 N12 172.1(3) . .
N11 Cu3 N12 81.4(3) . .
N9 Cu3 N12 94.8(3) . .
N14 Cu4 N14 179.998(2) 2_446 .
N14 Cu4 N13 84.6(3) 2_446 2_446
N14 Cu4 N13 95.4(3) . 2_446
N14 Cu4 N13 95.4(3) 2_446 .
N14 Cu4 N13 84.6(3) . .
N13 Cu4 N13 179.997(1) 2_446 .
N15 Cu5 N15 180.0(3) . 2_557
N15 Cu5 N16 95.6(3) . 2_557
N15 Cu5 N16 84.4(3) 2_557 2_557
N15 Cu5 N16 84.4(3) . .
N15 Cu5 N16 95.6(3) 2_557 .
N16 Cu5 N16 179.997(1) 2_557 .
N19 Cu6 N20 84.7(3) . .
N19 Cu6 N18 95.0(3) . .
N20 Cu6 N18 175.4(3) . .
N19 Cu6 N17 177.6(2) . .
N20 Cu6 N17 97.7(3) . .
N18 Cu6 N17 82.6(3) . .
N1 C1 C2 104.2(12) . .
N1 C1 H1A 110.9 . .
C2 C1 H1A 110.9 . .
N1 C1 H1B 110.9 . .
C2 C1 H1B 110.9 . .
H1A C1 H1B 108.9 . .
N2 C2 C1 106.7(10) . .
N2 C2 H2A 110.4 . .
C1 C2 H2A 110.4 . .
N2 C2 H2B 110.4 . .
C1 C2 H2B 110.4 . .
H2A C2 H2B 108.6 . .
N3 C3 C4 114.4(10) . .
N3 C3 H3A 108.7 . .
C4 C3 H3A 108.7 . .
N3 C3 H3B 108.7 . .
C4 C3 H3B 108.7 . .
H3A C3 H3B 107.6 . .
N4 C4 C3 107.3(12) . .
N4 C4 H4A 110.3 . .
C3 C4 H4A 110.3 . .
N4 C4 H4B 110.3 . .
C3 C4 H4B 110.3 . .
H4A C4 H4B 108.5 . .
C6 C5 N5 112.4(8) . .
C6 C5 H5A 109.1 . .
N5 C5 H5A 109.1 . .
C6 C5 H5B 109.1 . .
N5 C5 H5B 109.1 . .
H5A C5 H5B 107.9 . .
N6 C6 C5 105.8(7) . .
N6 C6 H6A 110.6 . .
C5 C6 H6A 110.6 . .
N6 C6 H6B 110.6 . .
C5 C6 H6B 110.6 . .
H6A C6 H6B 108.7 . .
C8 C7 N7 120.0(10) . .
C8 C7 H7A 120.0 . .
N7 C7 H7A 120.0 . .
C9 C8 C7 130.0(12) . .
C9 C8 H8A 115.0 . .
C7 C8 H8A 115.0 . .
C8 C9 C10 112.7(10) . .
C8 C9 H9A 123.6 . .
C10 C9 H9A 123.6 . .
C11 C10 C9 119.9(11) . .
C11 C10 H10A 120.0 . .
C9 C10 H10A 120.0 . .
C10 C11 N7 121.3(11) . .
C10 C11 C12 123.9(10) . .
N7 C11 C12 114.8(8) . .
N8 C12 C13 116.4(9) . .
N8 C12 C11 114.8(9) . .
C13 C12 C11 128.6(8) . .
C14 C13 C12 121.1(8) . .
C14 C13 H13A 119.5 . .
C12 C13 H13A 119.5 . .
C15 C14 C13 119.2(9) . .
C15 C14 H14A 120.4 . .
C13 C14 H14A 120.4 . .
C14 C15 C16 120.4(11) . .
C14 C15 H15A 119.8 . .
C16 C15 H15A 119.8 . .
N8 C16 C15 122.7(9) . .
N8 C16 H16A 118.6 . .
C15 C16 H16A 118.6 . .
C18 C17 N9 119.2(9) . .
C18 C17 H17A 107.5 . .
N9 C17 H17A 107.5 . .
C18 C17 H17B 107.5 . .
N9 C17 H17B 107.5 . .
H17A C17 H17B 107.0 . .
C17 C18 N10 109.2(12) . .
C17 C18 H18A 109.8 . .
N10 C18 H18A 109.8 . .
C17 C18 H18B 109.8 . .
N10 C18 H18B 109.8 . .
H18A C18 H18B 108.3 . .
C20 C19 N11 125.0(11) . .
C20 C19 H19A 117.5 . .
N11 C19 H19A 117.5 . .
C19 C20 C21 119.5(9) . .
C19 C20 H20A 120.3 . .
C21 C20 H20A 120.3 . .
C22 C21 C20 115.5(9) . .
C22 C21 H21A 122.3 . .
C20 C21 H21A 122.3 . .
C21 C22 C23 119.8(10) . .
C21 C22 H22A 120.1 . .
C23 C22 H22A 120.1 . .
N11 C23 C22 123.3(8) . .
N11 C23 C24 115.4(7) . .
C22 C23 C24 121.2(9) . .
C25 C24 N12 119.5(7) . .
C25 C24 C23 126.5(7) . .
N12 C24 C23 114.0(8) . .
C26 C25 C24 123.7(8) . .
C26 C25 H25A 118.1 . .
C24 C25 H25A 118.1 . .
C25 C26 C27 117.1(9) . .
C25 C26 H26A 121.4 . .
C27 C26 H26A 121.4 . .
C26 C27 C28 119.2(7) . .
C26 C27 H27A 120.4 . .
C28 C27 H27A 120.4 . .
N12 C28 C27 121.9(8) . .
N12 C28 H28A 119.0 . .
C27 C28 H28A 119.0 . .
N13 C29 C30 110.1(8) . .
N13 C29 H29A 109.6 . .
C30 C29 H29A 109.6 . .
N13 C29 H29B 109.6 . .
C30 C29 H29B 109.6 . .
H29A C29 H29B 108.1 . .
C29 C30 N14 110.0(7) . .
C29 C30 H30A 109.7 . .
N14 C30 H30A 109.7 . .
C29 C30 H30B 109.7 . .
N14 C30 H30B 109.7 . .
H30A C30 H30B 108.2 . .
N15 C31 C32 103.2(8) . .
N15 C31 H31A 111.1 . .
C32 C31 H31A 111.1 . .
N15 C31 H31B 111.1 . .
C32 C31 H31B 111.1 . .
H31A C31 H31B 109.1 . .
N16 C32 C31 114.1(10) . .
N16 C32 H32A 108.7 . .
C31 C32 H32A 108.7 . .
N16 C32 H32B 108.7 . .
C31 C32 H32B 108.7 . .
H32A C32 H32B 107.6 . .
N17 C33 C34 109.1(8) . .
N17 C33 H33A 109.9 . .
C34 C33 H33A 109.9 . .
N17 C33 H33B 109.9 . .
C34 C33 H33B 109.9 . .
H33A C33 H33B 108.3 . .
N18 C34 C33 104.9(7) . .
N18 C34 H34A 110.8 . .
C33 C34 H34A 110.8 . .
N18 C34 H34B 110.8 . .
C33 C34 H34B 110.8 . .
H34A C34 H34B 108.8 . .
C36 C35 N19 107.7(8) . .
C36 C35 H35A 110.2 . .
N19 C35 H35A 110.2 . .
C36 C35 H35B 110.2 . .
N19 C35 H35B 110.2 . .
H35A C35 H35B 108.5 . .
C35 C36 N20 106.0(8) . .
C35 C36 H36A 110.5 . .
N20 C36 H36A 110.5 . .
C35 C36 H36B 110.5 . .
N20 C36 H36B 110.5 . .
H36A C36 H36B 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O1 1.727(4) .
W1 O15 1.741(5) .
W1 O13 1.944(6) .
W1 O22 1.947(6) .
W1 O14 2.106(5) .
W1 O36 2.424(4) .
W2 O2 1.728(6) .
W2 O12 1.867(6) .
W2 O34 1.892(4) .
W2 O35 1.908(5) .
W2 O13 1.946(5) .
W2 O36 2.439(5) .
W3 O3 1.698(6) .
W3 O14 1.800(5) .
W3 O28 1.888(5) .
W3 O29 1.954(5) .
W3 O12 1.979(5) .
W3 O36 2.477(5) .
W4 O4 1.706(5) .
W4 O30 1.733(5) .
W4 O22 1.874(5) .
W4 O17 1.965(4) .
W4 O27 2.065(6) .
W4 O38 2.463(5) .
W5 O5 1.722(6) .
W5 O27 1.830(5) .
W5 O25 1.910(5) .
W5 O16 1.922(5) .
W5 O28 1.924(5) .
W5 O38 2.485(5) .
W6 O6 1.729(6) .
W6 O17 1.887(5) .
W6 O25 1.888(6) .
W6 O21 1.917(6) .
W6 O19 1.930(5) .
W6 O38 2.412(5) .
W7 O7 1.728(7) .
W7 O29 1.891(5) .
W7 O16 1.910(6) .
W7 O20 1.923(5) .
W7 O26 1.930(4) .
W7 O37 2.394(6) .
W8 O8 1.732(4) .
W8 O31 1.853(6) .
W8 O19 1.893(5) .
W8 O23 1.944(5) .
W8 O26 1.969(6) .
W8 O37 2.394(4) .
W9 O9 1.701(6) .
W9 O32 1.830(7) .
W9 O23 1.935(4) .
W9 O34 1.947(4) .
W9 O20 1.959(6) .
W9 O37 2.424(5) .
W10 O10 1.733(5) .
W10 O33 1.748(5) .
W10 O21 1.921(6) .
W10 O24 1.944(5) .
W10 O31 2.035(6) .
W10 O39 2.320(5) .
W11 O11 1.732(6) .
W11 O18 1.770(5) .
W11 O35 1.928(5) .
W11 O24 1.953(4) .
W11 O32 2.054(6) .
W11 O39 2.379(6) .
W12 O40 1.692(5) .
W12 O71 1.780(6) .
W12 O57 1.919(4) .
W12 O68 1.941(5) .
W12 O59 2.114(6) .
W12 O77 2.356(5) .
W13 O41 1.730(5) .
W13 O69 1.764(6) .
W13 O68 1.917(5) .
W13 O56 1.952(4) .
W13 O73 2.117(5) .
W13 O77 2.321(4) .
W14 O42 1.690(6) .
W14 O53 1.784(4) .
W14 O63 1.906(5) .
W14 O55 1.998(5) .
W14 O65 2.035(5) .
W14 O76 2.428(6) .
W15 O43 1.745(5) .
W15 O61 1.880(6) .
W15 O56 1.892(4) .
W15 O55 1.906(6) .
W15 O74 1.923(4) .
W15 O76 2.416(5) .
W16 O44 1.746(5) .
W16 O65 1.845(6) .
W16 O54 1.903(5) .
W16 O51 1.906(6) .
W16 O74 1.932(5) .
W16 O76 2.499(4) .
W17 O45 1.705(5) .
W17 O67 1.889(6) .
W17 O66 1.914(5) .
W17 O60 1.926(5) .
W17 O51 1.938(5) .
W17 O75 2.387(4) .
W18 O46 1.698(6) .
W18 O73 1.796(5) .
W18 O61 1.943(5) .
W18 O52 1.949(5) .
W18 O66 1.970(5) .
W18 O75 2.463(5) .
W19 O47 1.711(6) .
W19 O59 1.799(5) .
W19 O52 1.900(5) .
W19 O72 1.928(5) .
W19 O60 1.981(5) .
W19 O75 2.427(5) .
W20 O48 1.724(4) .
W20 O62 1.845(6) .
W20 O54 1.914(5) .
W20 O58 1.924(5) .
W20 O67 1.931(6) .
W20 O78 2.503(4) .
W21 O49 1.709(6) .
W21 O70 1.870(6) .
W21 O72 1.879(6) .
W21 O57 1.901(4) .
W21 O58 1.906(4) .
W21 O78 2.406(5) .
W22 O50 1.681(6) .
W22 O64 1.736(4) .
W22 O63 1.914(5) .
W22 O70 1.971(5) .
W22 O62 2.069(4) .
W22 O78 2.451(5) .
Gd1 O53 2.349(5) .
Gd1 O64 2.378(4) .
Gd1 O71 2.405(6) .
Gd1 O33 2.411(4) .
Gd1 O69 2.421(5) .
Gd1 O30 2.422(6) .
Gd1 O18 2.422(5) .
Gd1 O15 2.429(5) .
P1 O77 1.520(4) .
P1 O76 1.537(6) .
P1 O75 1.546(6) .
P1 O78 1.550(5) .
P2 O39 1.494(6) .
P2 O38 1.553(6) .
P2 O36 1.562(4) .
P2 O37 1.572(6) .
N1 C1 1.461(17) .
N1 Cu1 2.036(10) .
N1 H1C 0.9000 .
N1 H1D 0.9000 .
N2 C2 1.404(17) .
N2 Cu1 1.958(13) .
N2 H2C 0.9000 .
N2 H2D 0.9000 .
N3 C3 1.402(17) .
N3 Cu1 2.083(11) .
N3 H3C 0.9000 .
N3 H3D 0.9000 .
N4 C4 1.480(17) .
N4 Cu1 2.031(10) .
N4 H4C 0.9000 .
N4 H4D 0.9000 .
N5 C5 1.486(13) .
N5 Cu2 2.014(7) .
N5 H5C 0.9000 .
N5 H5D 0.9000 .
N6 C6 1.465(10) .
N6 Cu2 1.993(8) .
N6 H6C 0.9000 .
N6 H6D 0.9000 .
N7 C7 1.329(14) .
N7 C11 1.385(13) .
N7 Cu2 2.024(7) .
N8 C16 1.314(14) .
N8 C12 1.433(11) .
N8 Cu2 1.971(8) .
N9 C17 1.468(16) .
N9 Cu3 2.000(7) .
N9 H9B 0.9000 .
N9 H9C 0.9000 .
N10 C18 1.483(15) .
N10 Cu3 1.980(9) .
N10 H10B 0.9000 .
N10 H10C 0.9000 .
N11 C19 1.335(11) .
N11 C23 1.349(13) .
N11 Cu3 1.997(6) .
N12 C28 1.331(9) .
N12 C24 1.359(10) .
N12 Cu3 2.021(8) .
N13 C29 1.468(13) .
N13 Cu4 2.044(8) .
N13 H13B 0.9000 .
N13 H13C 0.9000 .
N14 C30 1.483(12) .
N14 Cu4 1.978(8) .
N14 H14B 0.9000 .
N14 H14C 0.9000 .
N15 C31 1.548(13) .
N15 Cu5 2.013(8) .
N15 H15B 0.9000 .
N15 H15C 0.9000 .
N16 C32 1.429(13) .
N16 Cu5 2.023(8) .
N16 H16B 0.9000 .
N16 H16C 0.9000 .
N17 C33 1.418(11) .
N17 Cu6 2.031(9) .
N17 H17C 0.9000 .
N17 H17D 0.9000 .
N18 C34 1.372(14) .
N18 Cu6 2.009(5) .
N18 H18C 0.9000 .
N18 H18D 0.9000 .
N19 C35 1.481(9) .
N19 Cu6 1.999(8) .
N19 H19B 0.9000 .
N19 H19C 0.9000 .
N20 C36 1.527(16) .
N20 Cu6 2.007(7) .
N20 H20B 0.9000 .
N20 H20C 0.9000 .
Cu2 O1W 2.322(8) .
Cu4 N14 1.978(8) 2_446
Cu4 N13 2.044(8) 2_446
Cu5 N15 2.013(8) 2_557
Cu5 N16 2.023(8) 2_557
C1 C2 1.55(2) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.495(18) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.467(17) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.318(12) .
C7 H7A 0.9300 .
C8 C9 1.239(15) .
C8 H8A 0.9300 .
C9 C10 1.417(19) .
C9 H9A 0.9300 .
C10 C11 1.358(13) .
C10 H10A 0.9300 .
C11 C12 1.474(17) .
C12 C13 1.454(14) .
C13 C14 1.386(7) .
C13 H13A 0.9300 .
C14 C15 1.353(13) .
C14 H14A 0.9300 .
C15 C16 1.411(17) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 C18 1.445(19) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.313(14) .
C19 H19A 0.9300 .
C20 C21 1.498(18) .
C20 H20A 0.9300 .
C21 C22 1.352(12) .
C21 H21A 0.9300 .
C22 C23 1.411(12) .
C22 H22A 0.9300 .
C23 C24 1.482(11) .
C24 C25 1.358(13) .
C25 C26 1.346(11) .
C25 H25A 0.9300 .
C26 C27 1.354(12) .
C26 H26A 0.9300 .
C27 C28 1.408(14) .
C27 H27A 0.9300 .
C28 H28A 0.9300 .
C29 C30 1.469(13) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.609(18) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.589(14) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.478(14) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
