#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/54/4505495.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_4505495
loop_
_publ_author_name
'Zhang, Shaowei'
'Zhao, Junwei'
'Ma, Pengtao'
'Chen, Huanni'
'Niu, Jingyang'
'Wang, Jingping'
_publ_section_title
;
 Organic--Inorganic Hybrids Based on Monovacant Keggin-type
 Silicotungstates and 3d-4f Heterometals
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1263
_journal_paper_doi               10.1021/cg2012759
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C18 H91 Cu4 N18 O85 Si2 Sm W22'
_chemical_formula_weight         6425.18
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.2010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.2470(7)
_cell_length_b                   11.7997(4)
_cell_length_c                   39.9452(13)
_cell_measurement_reflns_used    8533
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.38
_cell_volume                     10249.1(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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            51976
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    26.078
_exptl_absorpt_correction_T_max  0.1212
_exptl_absorpt_correction_T_min  0.0691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    4.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11128
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.725
_refine_diff_density_min         -3.895
_refine_diff_density_rms         0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1279
_refine_ls_number_reflns         17946
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0437
_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)+(0.0464P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                13643
_reflns_number_total             17946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2012759_si_001.cif
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C18 H91Cu4 N18 O85 Si2 Sm W22'
_cod_database_code               4505495
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
W1 W -0.16963(2) 0.91405(4) 0.373842(13) 0.01744(12) Uani 1 1 d .
W2 W -0.16363(2) 0.73721(4) 0.441476(13) 0.01542(12) Uani 1 1 d .
W3 W -0.20135(2) 0.63924(4) 0.358798(13) 0.01850(13) Uani 1 1 d .
W4 W -0.30343(2) 0.62148(4) 0.460360(13) 0.01555(12) Uani 1 1 d .
W5 W -0.34372(2) 0.51607(4) 0.378182(13) 0.01866(13) Uani 1 1 d .
W6 W -0.44099(2) 0.68249(4) 0.409723(13) 0.01749(13) Uani 1 1 d .
W7 W -0.35426(2) 0.72330(5) 0.306710(13) 0.01895(13) Uani 1 1 d .
W8 W -0.44895(2) 0.88956(5) 0.340671(13) 0.01963(13) Uani 1 1 d .
W9 W -0.32007(3) 0.99896(5) 0.322819(13) 0.01970(13) Uani 1 1 d .
W10 W -0.39749(2) 0.98338(4) 0.432918(13) 0.01485(12) Uani 1 1 d .
W11 W -0.27178(2) 1.09122(4) 0.415420(13) 0.01454(12) Uani 1 1 d .
W12 W -0.18586(3) 1.22435(5) 0.661209(14) 0.02412(14) Uani 1 1 d .
W13 W -0.05134(3) 1.09857(5) 0.658303(14) 0.02356(14) Uani 1 1 d .
W14 W -0.14139(3) 0.99257(5) 0.708413(14) 0.02636(15) Uani 1 1 d .
W15 W -0.04950(2) 0.81963(5) 0.617763(14) 0.02107(13) Uani 1 1 d .
W16 W -0.13983(3) 0.70867(5) 0.666623(14) 0.02299(14) Uani 1 1 d .
W17 W -0.18259(2) 0.69873(4) 0.578934(14) 0.01977(13) Uani 1 1 d .
W18 W -0.28787(3) 0.84676(5) 0.670611(14) 0.02336(14) Uani 1 1 d .
W19 W -0.32874(2) 0.83170(4) 0.582895(13) 0.01856(13) Uani 1 1 d .
W20 W -0.33164(2) 1.08193(5) 0.624158(14) 0.02108(13) Uani 1 1 d .
W21 W -0.23633(2) 1.18917(4) 0.564938(13) 0.01680(12) Uani 1 1 d .
W22 W -0.10438(2) 1.06959(4) 0.562077(13) 0.01680(12) Uani 1 1 d .
Sm1 Sm -0.24848(3) 0.92945(5) 0.503359(16) 0.01462(15) Uani 1 1 d .
Cu1 Cu 0.0000 0.5000 0.0000 0.0243(6) Uani 1 2 d S
Cu2 Cu 0.5000 0.5000 0.0000 0.0288(6) Uani 1 2 d S
Cu3 Cu 0.26289(8) -0.29062(16) 0.71287(4) 0.0330(5) Uani 1 1 d .
Cu4 Cu -0.08451(12) 0.5621(2) 0.75491(6) 0.0711(8) Uani 1 1 d G
N9 N -0.0814(3) 0.7281(2) 0.76891(7) 0.063(5) Uani 1 1 d G
H9C H -0.0428 0.7462 0.7796 0.076 Uiso 1 1 calc R
H9D H -0.0917 0.7717 0.7501 0.076 Uiso 1 1 calc R
N10 N -0.16680(13) 0.5759(6) 0.76747(7) 0.116 Uiso 1 1 d G
H10C H -0.1962 0.5462 0.7508 0.139 Uiso 1 1 calc R
H10D H -0.1667 0.5377 0.7870 0.139 Uiso 1 1 calc R
C9 C -0.1213(3) 0.7497(4) 0.79049(8) 0.116 Uiso 1 1 d GD
H9A H -0.1254 0.8305 0.7939 0.139 Uiso 1 1 calc R
H9B H -0.1073 0.7135 0.8126 0.139 Uiso 1 1 calc R
C10 C -0.1799(2) 0.7006(6) 0.77223(9) 0.103(9) Uiso 1 1 d GD
H10A H -0.1937 0.7373 0.7502 0.124 Uiso 1 1 calc R
H10B H -0.2113 0.7094 0.7855 0.124 Uiso 1 1 calc R
N11 N -0.1068(3) 0.4002(2) 0.74614(7) 0.121 Uiso 1 1 d GD
H11C H -0.1169 0.3656 0.7643 0.145 Uiso 1 1 calc R
H11D H -0.1366 0.3899 0.7273 0.145 Uiso 1 1 calc R
N12 N -0.00022(12) 0.5553(6) 0.74448(8) 0.103 Uiso 1 1 d GD
H12C H 0.0047 0.6092 0.7294 0.124 Uiso 1 1 calc R
H12D H 0.0292 0.5631 0.7636 0.124 Uiso 1 1 calc R
C11 C -0.0456(3) 0.3681(3) 0.74106(8) 0.124 Uiso 1 1 d GDU
H11A H -0.0526 0.3056 0.7249 0.149 Uiso 1 1 calc R
H11B H -0.0246 0.3358 0.7627 0.149 Uiso 1 1 calc R
C12 C 0.0012(2) 0.4414(6) 0.72973(8) 0.126 Uiso 1 1 d GDU
H12A H 0.0418 0.4086 0.7372 0.151 Uiso 1 1 calc R
H12B H -0.0077 0.4462 0.7049 0.151 Uiso 1 1 calc R
N13 N -0.2428(4) 0.3087(8) 0.48138(11) 0.044(3) Uiso 1 1 d GDU
H13C H -0.2624 0.3717 0.4772 0.053 Uiso 1 1 calc R
H13D H -0.2619 0.2485 0.4853 0.053 Uiso 1 1 calc R
N14 N -0.1412(4) 0.4878(7) 0.50629(9) 0.1106(6) Uani 1 1 d GU
H14C H -0.1777 0.5227 0.5044 0.133 Uiso 1 1 calc R
H14D H -0.1141 0.5427 0.5043 0.133 Uiso 1 1 calc R
C13 C -0.1766(5) 0.3040(8) 0.48179(11) 0.068(2) Uani 1 1 d GDU
H13A H -0.1700 0.2488 0.4649 0.081 Uiso 1 1 calc R
H13B H -0.1553 0.2771 0.5041 0.081 Uiso 1 1 calc R
C14 C -0.1474(4) 0.4187(8) 0.47428(10) 0.070(4) Uani 1 1 d GU
H14A H -0.1075 0.4062 0.4688 0.084 Uiso 1 1 calc R
H14B H -0.1736 0.4570 0.4551 0.084 Uiso 1 1 calc R
Cu5 Cu -0.11885(17) 0.4403(3) 0.55352(9) 0.1109(5) Uani 1 1 d U
Si1 Si -0.30789(15) 0.8111(3) 0.39273(8) 0.0116(8) Uani 1 1 d .
Si2 Si -0.18878(16) 0.9614(3) 0.61891(8) 0.0136(8) Uani 1 1 d .
O1 O -0.1111(4) 0.9939(8) 0.3633(2) 0.032(3) Uani 1 1 d .
O2 O -0.0984(4) 0.6834(8) 0.4690(2) 0.030(3) Uani 1 1 d .
O3 O -0.1663(4) 0.5446(7) 0.3356(2) 0.026(2) Uani 1 1 d .
O4 O -0.2882(4) 0.5272(7) 0.4939(2) 0.022(2) Uani 1 1 d .
O5 O -0.3570(4) 0.3841(7) 0.3609(2) 0.029(2) Uani 1 1 d .
O6 O -0.5122(4) 0.6494(8) 0.4168(2) 0.033(3) Uani 1 1 d .
O7 O -0.3669(4) 0.6470(8) 0.2689(2) 0.028(2) Uani 1 1 d .
O8 O -0.5222(4) 0.9304(8) 0.3233(2) 0.034(3) Uani 1 1 d .
O9 O -0.3127(4) 1.1045(7) 0.2942(2) 0.031(3) Uani 1 1 d .
O10 O -0.4624(4) 1.0499(7) 0.4394(2) 0.025(2) Uani 1 1 d .
O11 O -0.2534(4) 1.2298(7) 0.4100(2) 0.028(2) Uani 1 1 d .
O12 O -0.1235(4) 0.8424(7) 0.4158(2) 0.021(2) Uani 1 1 d .
O13 O -0.4596(4) 0.7578(7) 0.3670(2) 0.019(2) Uani 1 1 d .
O14 O -0.2048(4) 1.0163(6) 0.4002(2) 0.016(2) Uani 1 1 d .
O15 O -0.1579(4) 0.7746(7) 0.3511(2) 0.022(2) Uani 1 1 d .
O16 O -0.3565(4) 1.1150(7) 0.4202(2) 0.021(2) Uani 1 1 d .
O17 O -0.2250(4) 0.6300(7) 0.4478(2) 0.021(2) Uani 1 1 d .
O18 O -0.3529(4) 0.9747(7) 0.4748(2) 0.019(2) Uani 1 1 d .
O19 O -0.2622(4) 0.5430(7) 0.3720(2) 0.022(2) Uani 1 1 d .
O20 O -0.2357(4) 0.9492(7) 0.3366(2) 0.021(2) Uani 1 1 d U
O21 O -0.2970(4) 0.7530(7) 0.4807(2) 0.019(2) Uani 1 1 d .
O22 O -0.3104(4) 1.0734(7) 0.3629(2) 0.022(2) Uani 1 1 d .
O23 O -0.3325(4) 0.8692(8) 0.2909(2) 0.023(2) Uani 1 1 d .
O24 O -0.4314(4) 0.9711(8) 0.3802(2) 0.023(2) Uani 1 1 d .
O25 O -0.2410(4) 1.0688(7) 0.4601(2) 0.020(2) Uani 1 1 d U
O26 O -0.1529(4) 0.6253(7) 0.4021(2) 0.019(2) Uani 1 1 d .
O27 O -0.4348(4) 0.7819(8) 0.3052(2) 0.024(2) Uani 1 1 d U
O28 O -0.3167(4) 0.4860(7) 0.4240(2) 0.023(2) Uani 1 1 d .
O29 O -0.2693(3) 0.6945(7) 0.3239(2) 0.017(2) Uani 1 1 d .
O30 O -0.1883(4) 0.8417(7) 0.4660(2) 0.021(2) Uani 1 1 d .
O31 O -0.4247(4) 0.5467(7) 0.3863(2) 0.022(2) Uani 1 1 d .
O32 O -0.4097(4) 0.9980(7) 0.3163(2) 0.023(2) Uani 1 1 d .
O33 O -0.4269(4) 0.8280(7) 0.4300(2) 0.017(2) Uani 1 1 d .
O34 O -0.3916(4) 0.6180(7) 0.4511(2) 0.016(2) Uani 1 1 d .
O35 O -0.3687(4) 0.6088(7) 0.3374(2) 0.023(2) Uani 1 1 d .
O36 O -0.2361(4) 0.7835(7) 0.3923(2) 0.015(2) Uani 1 1 d .
O37 O -0.3377(3) 0.6988(6) 0.40617(19) 0.0108(18) Uani 1 1 d U
O38 O -0.3446(4) 0.8431(7) 0.3537(2) 0.015(2) Uani 1 1 d .
O39 O -0.3139(3) 0.9183(7) 0.4166(2) 0.014(2) Uani 1 1 d .
O40 O -0.1994(5) 1.3575(8) 0.6749(2) 0.034(3) Uani 1 1 d .
O41 O 0.0213(5) 1.1582(9) 0.6694(3) 0.039(3) Uani 1 1 d .
O42 O -0.1257(5) 0.9753(9) 0.7526(2) 0.041(3) Uani 1 1 d .
O43 O 0.0225(4) 0.7796(8) 0.6158(2) 0.028(2) Uani 1 1 d .
O44 O -0.1232(4) 0.6041(9) 0.6974(2) 0.033(3) Uani 1 1 d .
O45 O -0.1941(5) 0.5690(8) 0.5597(2) 0.035(3) Uani 1 1 d U
O46 O -0.3184(4) 0.7894(8) 0.7029(2) 0.034(3) Uani 1 1 d .
O47 O -0.3906(4) 0.7464(8) 0.5642(2) 0.031(3) Uani 1 1 d .
O48 O -0.3911(4) 1.1707(8) 0.6247(2) 0.032(3) Uani 1 1 d .
O49 O -0.2610(4) 1.3249(8) 0.5529(2) 0.025(2) Uani 1 1 d .
O50 O -0.0413(4) 1.1243(8) 0.5482(2) 0.029(2) Uani 1 1 d .
O51 O -0.1699(4) 1.1442(8) 0.7051(2) 0.027(2) Uani 1 1 d .
O52 O -0.0703(4) 1.1267(7) 0.6125(2) 0.023(2) Uani 1 1 d .
O53 O -0.0346(4) 0.9435(8) 0.6493(2) 0.026(2) Uani 1 1 d .
O54 O -0.1656(4) 0.6237(8) 0.6282(2) 0.027(2) Uani 1 1 d .
O55 O -0.3063(4) 0.8955(7) 0.5478(2) 0.020(2) Uani 1 1 d .
O56 O -0.0701(4) 0.9292(8) 0.5819(2) 0.021(2) Uani 1 1 d .
O57 O -0.1949(4) 0.7949(7) 0.5451(2) 0.020(2) Uani 1 1 d .
O58 O -0.0932(4) 0.7065(7) 0.5877(2) 0.025(2) Uani 1 1 d .
O59 O -0.2648(4) 0.7195(7) 0.5886(2) 0.020(2) Uani 1 1 d .
O60 O -0.2675(4) 1.1571(7) 0.6537(2) 0.025(2) Uani 1 1 d .
O61 O -0.2248(4) 0.9418(8) 0.6962(2) 0.028(2) Uani 1 1 d .
O62 O -0.3730(4) 0.9647(7) 0.5934(2) 0.019(2) Uani 1 1 d .
O63 O -0.2625(4) 1.1154(7) 0.5271(2) 0.021(2) Uani 1 1 d .
O64 O -0.1213(4) 0.8421(8) 0.6946(2) 0.031(3) Uani 1 1 d .
O65 O -0.0984(4) 1.2311(8) 0.6669(2) 0.024(2) Uani 1 1 d .
O66 O -0.1523(4) 1.2080(7) 0.5586(2) 0.017(2) Uani 1 1 d .
O67 O -0.3378(4) 0.7798(8) 0.6323(2) 0.026(2) Uani 1 1 d .
O68 O -0.1467(4) 1.0071(7) 0.5244(2) 0.018(2) Uani 1 1 d U
O69 O -0.2243(4) 0.7431(8) 0.6685(2) 0.028(2) Uani 1 1 d .
O70 O -0.2995(4) 1.1412(7) 0.5877(2) 0.023(2) Uani 1 1 d .
O71 O -0.0614(4) 0.7259(8) 0.6554(2) 0.030(3) Uani 1 1 d .
O72 O -0.0630(4) 1.0448(7) 0.7028(2) 0.0227(16) Uani 1 1 d U
O73 O -0.1983(4) 1.2420(7) 0.6147(2) 0.025(2) Uani 1 1 d .
O74 O -0.3383(4) 0.9795(8) 0.6620(2) 0.027(2) Uani 1 1 d .
O75 O -0.1551(4) 1.0401(7) 0.6513(2) 0.020(2) Uani 1 1 d .
O76 O -0.1532(3) 0.8395(7) 0.6202(2) 0.014(2) Uani 1 1 d .
O77 O -0.2586(4) 0.9344(7) 0.6216(2) 0.021(2) Uani 1 1 d .
O78 O -0.1861(4) 1.0304(7) 0.58418(19) 0.016(2) Uani 1 1 d .
N1 N 0.0332(5) 0.6583(10) 0.0000(3) 0.028(3) Uani 1 1 d .
H1C H 0.0584 0.6735 0.0202 0.033 Uiso 1 1 calc R
H1D H 0.0548 0.6657 -0.0166 0.033 Uiso 1 1 calc R
N2 N -0.0796(5) 0.5690(9) -0.0246(3) 0.026(3) Uani 1 1 d .
H2C H -0.0947 0.5292 -0.0438 0.032 Uiso 1 1 calc R
H2D H -0.1072 0.5665 -0.0112 0.032 Uiso 1 1 calc R
N3 N 0.5805(5) 0.5296(9) 0.0326(3) 0.026(3) Uani 1 1 d .
H3C H 0.5921 0.4677 0.0455 0.031 Uiso 1 1 calc R
H3D H 0.6097 0.5451 0.0208 0.031 Uiso 1 1 calc R
N4 N 0.4725(5) 0.6478(10) 0.0172(3) 0.032(3) Uani 1 1 d .
H4C H 0.4501 0.6879 -0.0002 0.038 Uiso 1 1 calc R
H4D H 0.4494 0.6349 0.0328 0.038 Uiso 1 1 calc R
N5 N 0.2331(5) -0.3109(10) 0.6620(3) 0.032(3) Uani 1 1 d .
H5C H 0.2612 -0.2823 0.6511 0.038 Uiso 1 1 calc R
H5D H 0.2292 -0.3853 0.6571 0.038 Uiso 1 1 calc R
N6 N 0.1848(6) -0.2042(14) 0.7082(4) 0.066(5) Uani 1 1 d .
H6C H 0.1678 -0.2186 0.7262 0.079 Uiso 1 1 calc R
H6D H 0.1927 -0.1294 0.7079 0.079 Uiso 1 1 calc R
N7 N 0.2922(6) -0.2690(13) 0.7634(3) 0.056(4) Uani 1 1 d .
H7C H 0.2979 -0.1950 0.7685 0.067 Uiso 1 1 calc R
H7D H 0.2646 -0.2970 0.7748 0.067 Uiso 1 1 calc R
N8 N 0.3400(6) -0.3777(12) 0.7162(3) 0.046(4) Uani 1 1 d .
H8C H 0.3310 -0.4512 0.7118 0.055 Uiso 1 1 calc R
H8D H 0.3603 -0.3520 0.7005 0.055 Uiso 1 1 calc R
N15 N -0.0963(10) 0.4054(18) 0.6031(5) 0.1106(7) Uani 1 1 d U
H15C H -0.1244 0.4359 0.6136 0.133 Uiso 1 1 calc R
H15D H -0.0967 0.3298 0.6060 0.133 Uiso 1 1 calc R
N16 N 0.0269(5) 0.2839(10) 0.6035(3) 0.038(3) Uani 1 1 d U
H16C H 0.0010 0.2363 0.6086 0.046 Uiso 1 1 calc R
H16D H 0.0587 0.2600 0.5965 0.046 Uiso 1 1 calc R
N17 N 0.3323(5) 0.4822(10) 0.4441(3) 0.028(3) Uani 1 1 d .
H17C H 0.2934 0.4756 0.4432 0.034 Uiso 1 1 calc R
H17D H 0.3582 0.4618 0.4622 0.034 Uiso 1 1 calc R
N18 N 0.2852(7) 0.4675(12) 0.3607(4) 0.058(5) Uani 1 1 d .
H18C H 0.2994 0.4001 0.3650 0.070 Uiso 1 1 calc R
H18D H 0.2577 0.4806 0.3425 0.070 Uiso 1 1 calc R
C1 C -0.0180(7) 0.7352(12) -0.0060(4) 0.038(4) Uani 1 1 d .
H1A H -0.0050 0.8086 -0.0128 0.045 Uiso 1 1 calc R
H1B H -0.0329 0.7450 0.0150 0.045 Uiso 1 1 calc R
C2 C -0.0691(7) 0.6894(13) -0.0338(5) 0.047(5) Uani 1 1 d .
H2A H -0.1063 0.7336 -0.0350 0.057 Uiso 1 1 calc R
H2B H -0.0574 0.6930 -0.0558 0.057 Uiso 1 1 calc R
C3 C 0.5735(8) 0.6249(13) 0.0545(4) 0.046(5) Uani 1 1 d .
H3A H 0.6129 0.6613 0.0628 0.056 Uiso 1 1 calc R
H3B H 0.5576 0.5994 0.0740 0.056 Uiso 1 1 calc R
C4 C 0.5280(7) 0.7088(13) 0.0327(4) 0.037(4) Uani 1 1 d .
H4A H 0.5183 0.7696 0.0470 0.044 Uiso 1 1 calc R
H4B H 0.5464 0.7418 0.0149 0.044 Uiso 1 1 calc R
C5 C 0.1755(8) -0.2562(16) 0.6496(4) 0.056(5) Uani 1 1 d .
H5A H 0.1495 -0.3040 0.6328 0.068 Uiso 1 1 calc R
H5B H 0.1821 -0.1853 0.6386 0.068 Uiso 1 1 calc R
C6 C 0.1444(9) -0.2335(18) 0.6786(5) 0.063(6) Uani 1 1 d .
H6A H 0.1148 -0.1727 0.6722 0.076 Uiso 1 1 calc R
H6B H 0.1219 -0.3007 0.6828 0.076 Uiso 1 1 calc R
C7 C 0.3506(12) -0.331(2) 0.7725(7) 0.106(7) Uani 1 1 d U
H7A H 0.3794 -0.2827 0.7877 0.127 Uiso 1 1 calc R
H7B H 0.3435 -0.3966 0.7859 0.127 Uiso 1 1 calc R
C8 C 0.3779(12) -0.367(2) 0.7494(6) 0.123(10) Uani 1 1 d .
H8A H 0.3960 -0.4401 0.7563 0.148 Uiso 1 1 calc R
H8B H 0.4112 -0.3151 0.7481 0.148 Uiso 1 1 calc R
C15 C -0.0366(5) 0.4486(16) 0.6184(5) 0.072(4) Uani 1 1 d DU
H15A H -0.0300 0.4365 0.6429 0.086 Uiso 1 1 calc R
H15B H -0.0370 0.5298 0.6147 0.086 Uiso 1 1 calc R
C16 C 0.0174(7) 0.4007(16) 0.6065(6) 0.076(4) Uani 1 1 d DU
H16A H 0.0167 0.4335 0.5842 0.091 Uiso 1 1 calc R
H16B H 0.0538 0.4302 0.6218 0.091 Uiso 1 1 calc R
C17 C 0.3543(7) 0.5287(14) 0.4146(4) 0.037(4) Uani 1 1 d .
H17A H 0.3795 0.5946 0.4223 0.045 Uiso 1 1 calc R
H17B H 0.3808 0.4725 0.4074 0.045 Uiso 1 1 calc R
C18 C 0.3081(8) 0.5615(14) 0.3848(4) 0.046(4) Uani 1 1 d U
H18A H 0.3252 0.6199 0.3725 0.055 Uiso 1 1 calc R
H18B H 0.2734 0.5943 0.3926 0.055 Uiso 1 1 calc R
O1W O 0.5374(4) -0.1227(10) 0.6277(3) 0.048(3) Uani 1 1 d .
O2W O 0.2149(8) -0.4784(14) 0.7302(3) 0.100(6) Uani 1 1 d .
O3W O 0.4321(5) 0.5045(12) 0.4992(4) 0.080(5) Uani 1 1 d .
O4W O 0.3957(7) -0.3191(12) 0.5567(4) 0.105(5) Uani 1 1 d .
O5W O 0.5344(8) -0.2412(15) 0.6813(4) 0.110 Uiso 1 1 d .
O6W O -0.5037(8) 0.5364(18) 0.3073(5) 0.144(8) Uani 1 1 d .
O7W O -0.2112(13) 1.053(2) 0.7896(7) 0.077(7) Uani 0.50 1 d PU
O8W O -0.4857(12) 0.676(2) 0.2280(7) 0.079(7) Uani 0.50 1 d PU
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'
Si Si 0.0817 0.0704 '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'
Sm Sm -0.1638 3.4418 '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 O14 102.2(4) . .
O1 W1 O20 100.8(4) . .
O14 W1 O20 87.4(3) . .
O1 W1 O15 99.5(4) . .
O14 W1 O15 158.2(4) . .
O20 W1 O15 88.6(3) . .
O1 W1 O12 99.1(4) . .
O14 W1 O12 90.1(3) . .
O20 W1 O12 160.0(4) . .
O15 W1 O12 86.4(4) . .
O1 W1 O36 170.3(4) . .
O14 W1 O36 83.2(3) . .
O20 W1 O36 87.5(3) . .
O15 W1 O36 75.3(3) . .
O12 W1 O36 72.6(3) . .
O30 W2 O2 102.9(4) . .
O30 W2 O17 94.3(4) . .
O2 W2 O17 101.4(4) . .
O30 W2 O12 94.6(4) . .
O2 W2 O12 98.7(4) . .
O17 W2 O12 155.6(3) . .
O30 W2 O26 165.3(3) . .
O2 W2 O26 91.8(4) . .
O17 W2 O26 83.2(3) . .
O12 W2 O26 82.5(3) . .
O30 W2 O36 93.7(3) . .
O2 W2 O36 162.3(4) . .
O17 W2 O36 83.1(3) . .
O12 W2 O36 73.6(3) . .
O26 W2 O36 71.6(3) . .
O3 W3 O26 101.7(4) . .
O3 W3 O19 100.8(4) . .
O26 W3 O19 89.8(4) . .
O3 W3 O15 98.7(4) . .
O26 W3 O15 90.6(4) . .
O19 W3 O15 160.0(4) . .
O3 W3 O29 101.7(4) . .
O26 W3 O29 156.5(4) . .
O19 W3 O29 84.8(3) . .
O15 W3 O29 87.0(3) . .
O3 W3 O36 171.9(3) . .
O26 W3 O36 74.4(3) . .
O19 W3 O36 86.4(3) . .
O15 W3 O36 74.5(3) . .
O29 W3 O36 82.4(3) . .
O4 W4 O21 103.3(4) . .
O4 W4 O17 101.4(4) . .
O21 W4 O17 94.9(4) . .
O4 W4 O34 99.2(4) . .
O21 W4 O34 95.1(4) . .
O17 W4 O34 154.3(3) . .
O4 W4 O28 91.3(4) . .
O21 W4 O28 165.4(4) . .
O17 W4 O28 82.2(3) . .
O34 W4 O28 82.2(3) . .
O4 W4 O37 162.1(3) . .
O21 W4 O37 93.6(3) . .
O17 W4 O37 82.7(3) . .
O34 W4 O37 73.1(3) . .
O28 W4 O37 71.9(3) . .
O5 W5 O28 102.7(4) . .
O5 W5 O19 100.8(4) . .
O28 W5 O19 92.4(4) . .
O5 W5 O31 98.7(4) . .
O28 W5 O31 89.4(4) . .
O19 W5 O31 159.5(4) . .
O5 W5 O35 100.4(4) . .
O28 W5 O35 156.9(4) . .
O19 W5 O35 84.8(4) . .
O31 W5 O35 85.5(4) . .
O5 W5 O37 171.8(4) . .
O28 W5 O37 74.8(3) . .
O19 W5 O37 87.1(3) . .
O31 W5 O37 73.7(3) . .
O35 W5 O37 82.1(3) . .
O6 W6 O13 102.9(4) . .
O6 W6 O33 102.1(4) . .
O13 W6 O33 86.8(3) . .
O6 W6 O31 99.6(4) . .
O13 W6 O31 88.8(4) . .
O33 W6 O31 158.3(4) . .
O6 W6 O34 98.4(4) . .
O13 W6 O34 158.7(4) . .
O33 W6 O34 88.8(3) . .
O31 W6 O34 87.6(3) . .
O6 W6 O37 169.6(4) . .
O13 W6 O37 86.4(3) . .
O33 W6 O37 82.9(3) . .
O31 W6 O37 75.6(3) . .
O34 W6 O37 72.3(3) . .
O7 W7 O35 100.1(4) . .
O7 W7 O29 100.9(4) . .
O35 W7 O29 86.0(4) . .
O7 W7 O27 100.5(4) . .
O35 W7 O27 89.5(4) . .
O29 W7 O27 158.6(3) . .
O7 W7 O23 100.6(4) . .
O35 W7 O23 159.3(4) . .
O29 W7 O23 88.8(4) . .
O27 W7 O23 88.0(4) . .
O7 W7 O38 173.0(4) . .
O35 W7 O38 84.8(3) . .
O29 W7 O38 84.4(3) . .
O27 W7 O38 74.4(3) . .
O23 W7 O38 74.7(3) . .
O8 W8 O24 102.5(4) . .
O8 W8 O13 103.6(4) . .
O24 W8 O13 88.9(4) . .
O8 W8 O32 95.9(4) . .
O24 W8 O32 92.8(4) . .
O13 W8 O32 159.5(4) . .
O8 W8 O27 100.0(4) . .
O24 W8 O27 157.5(4) . .
O13 W8 O27 85.9(4) . .
O32 W8 O27 84.7(4) . .
O8 W8 O38 168.4(4) . .
O24 W8 O38 84.8(3) . .
O13 W8 O38 85.4(3) . .
O32 W8 O38 74.5(3) . .
O27 W8 O38 73.0(3) . .
O9 W9 O22 103.2(4) . .
O9 W9 O20 100.7(4) . .
O22 W9 O20 88.2(4) . .
O9 W9 O32 98.8(4) . .
O22 W9 O32 92.7(4) . .
O20 W9 O32 159.7(4) . .
O9 W9 O23 98.7(4) . .
O22 W9 O23 158.1(4) . .
O20 W9 O23 86.7(3) . .
O32 W9 O23 84.8(4) . .
O9 W9 O38 169.5(4) . .
O22 W9 O38 84.9(3) . .
O20 W9 O38 86.1(3) . .
O32 W9 O38 73.8(3) . .
O23 W9 O38 73.4(3) . .
O10 W10 O18 102.0(4) . .
O10 W10 O16 97.6(4) . .
O18 W10 O16 95.4(4) . .
O10 W10 O33 99.0(4) . .
O18 W10 O33 96.7(3) . .
O16 W10 O33 156.8(4) . .
O10 W10 O24 92.8(4) . .
O18 W10 O24 165.2(4) . .
O16 W10 O24 83.1(4) . .
O33 W10 O24 80.2(3) . .
O10 W10 O39 169.7(4) . .
O18 W10 O39 85.4(3) . .
O16 W10 O39 74.3(3) . .
O33 W10 O39 87.1(3) . .
O24 W10 O39 80.1(3) . .
O11 W11 O25 102.5(4) . .
O11 W11 O14 100.1(4) . .
O25 W11 O14 95.0(4) . .
O11 W11 O16 97.8(4) . .
O25 W11 O16 95.6(4) . .
O14 W11 O16 156.6(3) . .
O11 W11 O22 91.5(4) . .
O25 W11 O22 165.7(4) . .
O14 W11 O22 79.7(3) . .
O16 W11 O22 84.9(4) . .
O11 W11 O39 168.9(4) . .
O25 W11 O39 85.3(3) . .
O14 W11 O39 86.8(3) . .
O16 W11 O39 73.4(3) . .
O22 W11 O39 81.2(3) . .
O40 W12 O73 102.7(4) . .
O40 W12 O65 99.6(4) . .
O73 W12 O65 92.7(4) . .
O40 W12 O60 101.7(4) . .
O73 W12 O60 87.3(4) . .
O65 W12 O60 158.1(4) . .
O40 W12 O51 99.7(4) . .
O73 W12 O51 157.5(4) . .
O65 W12 O51 85.8(4) . .
O60 W12 O51 85.9(4) . .
O40 W12 O75 170.2(4) . .
O73 W12 O75 85.5(3) . .
O65 W12 O75 74.4(3) . .
O60 W12 O75 83.8(3) . .
O51 W12 O75 72.4(3) . .
O41 W13 O52 100.9(4) . .
O41 W13 O53 103.2(4) . .
O52 W13 O53 89.9(4) . .
O41 W13 O65 97.8(4) . .
O52 W13 O65 90.6(4) . .
O53 W13 O65 158.5(4) . .
O41 W13 O72 101.2(4) . .
O52 W13 O72 157.8(4) . .
O53 W13 O72 86.0(4) . .
O65 W13 O72 85.5(4) . .
O41 W13 O75 169.0(4) . .
O52 W13 O75 85.5(3) . .
O53 W13 O75 85.6(3) . .
O65 W13 O75 73.1(3) . .
O72 W13 O75 72.5(3) . .
O42 W14 O51 100.0(4) . .
O42 W14 O72 99.6(4) . .
O51 W14 O72 89.3(4) . .
O42 W14 O61 101.4(4) . .
O51 W14 O61 89.2(4) . .
O72 W14 O61 158.9(4) . .
O42 W14 O64 100.0(4) . .
O51 W14 O64 160.0(4) . .
O72 W14 O64 89.5(4) . .
O61 W14 O64 84.8(4) . .
O42 W14 O75 171.8(4) . .
O51 W14 O75 74.3(3) . .
O72 W14 O75 74.8(3) . .
O61 W14 O75 84.5(3) . .
O64 W14 O75 86.1(3) . .
O43 W15 O56 103.6(4) . .
O43 W15 O53 102.1(4) . .
O56 W15 O53 87.5(4) . .
O43 W15 O58 97.9(4) . .
O56 W15 O58 89.5(4) . .
O53 W15 O58 159.9(4) . .
O43 W15 O71 99.4(4) . .
O56 W15 O71 157.0(4) . .
O53 W15 O71 87.6(4) . .
O58 W15 O71 87.3(4) . .
O43 W15 O76 169.5(4) . .
O56 W15 O76 83.2(3) . .
O53 W15 O76 86.1(3) . .
O58 W15 O76 73.8(3) . .
O71 W15 O76 74.1(3) . .
O44 W16 O54 100.9(4) . .
O44 W16 O71 100.1(4) . .
O54 W16 O71 90.0(4) . .
O44 W16 O64 100.5(4) . .
O54 W16 O64 158.5(4) . .
O71 W16 O64 87.4(4) . .
O44 W16 O69 100.7(4) . .
O54 W16 O69 90.7(4) . .
O71 W16 O69 158.6(4) . .
O64 W16 O69 84.1(4) . .
O44 W16 O76 172.1(4) . .
O54 W16 O76 74.7(3) . .
O71 W16 O76 73.5(3) . .
O64 W16 O76 84.2(3) . .
O69 W16 O76 86.1(3) . .
O45 W17 O57 104.6(4) . .
O45 W17 O58 100.0(4) . .
O57 W17 O58 95.5(4) . .
O45 W17 O59 98.2(4) . .
O57 W17 O59 94.1(4) . .
O58 W17 O59 156.6(4) . .
O45 W17 O54 91.3(4) . .
O57 W17 O54 164.0(4) . .
O58 W17 O54 83.0(4) . .
O59 W17 O54 82.0(3) . .
O45 W17 O76 161.5(4) . .
O57 W17 O76 93.4(3) . .
O58 W17 O76 73.5(3) . .
O59 W17 O76 84.6(3) . .
O54 W17 O76 70.9(3) . .
O46 W18 O67 100.8(4) . .
O46 W18 O69 101.4(4) . .
O67 W18 O69 90.6(4) . .
O46 W18 O61 101.1(4) . .
O67 W18 O61 158.1(4) . .
O69 W18 O61 86.1(4) . .
O46 W18 O74 98.5(4) . .
O67 W18 O74 88.6(4) . .
O69 W18 O74 160.0(4) . .
O61 W18 O74 87.3(4) . .
O46 W18 O77 172.5(4) . .
O67 W18 O77 74.5(3) . .
O69 W18 O77 84.8(3) . .
O61 W18 O77 83.6(3) . .
O74 W18 O77 75.7(3) . .
O47 W19 O55 103.7(4) . .
O47 W19 O59 98.6(4) . .
O55 W19 O59 93.5(4) . .
O47 W19 O62 99.8(4) . .
O55 W19 O62 94.0(4) . .
O59 W19 O62 157.9(3) . .
O47 W19 O67 90.7(4) . .
O55 W19 O67 165.6(4) . .
O59 W19 O67 84.5(4) . .
O62 W19 O67 83.1(4) . .
O47 W19 O77 163.2(4) . .
O55 W19 O77 92.5(3) . .
O59 W19 O77 84.5(3) . .
O62 W19 O77 74.4(3) . .
O67 W19 O77 73.1(3) . .
O48 W20 O60 101.2(4) . .
O48 W20 O70 101.8(4) . .
O60 W20 O70 87.0(4) . .
O48 W20 O62 100.4(4) . .
O60 W20 O62 158.4(4) . .
O70 W20 O62 89.0(4) . .
O48 W20 O74 100.6(4) . .
O60 W20 O74 88.8(4) . .
O70 W20 O74 157.5(4) . .
O62 W20 O74 86.9(4) . .
O48 W20 O77 171.5(4) . .
O60 W20 O77 86.4(3) . .
O70 W20 O77 82.3(3) . .
O62 W20 O77 72.0(3) . .
O74 W20 O77 75.5(3) . .
O49 W21 O63 101.2(4) . .
O49 W21 O70 100.7(4) . .
O63 W21 O70 97.0(4) . .
O49 W21 O66 96.6(4) . .
O63 W21 O66 95.6(4) . .
O70 W21 O66 156.2(3) . .
O49 W21 O73 91.7(4) . .
O63 W21 O73 167.1(4) . .
O70 W21 O73 80.0(3) . .
O66 W21 O73 83.3(3) . .
O49 W21 O78 168.5(4) . .
O63 W21 O78 86.0(3) . .
O70 W21 O78 87.3(3) . .
O66 W21 O78 73.5(3) . .
O73 W21 O78 81.4(3) . .
O50 W22 O68 101.8(4) . .
O50 W22 O56 100.1(4) . .
O68 W22 O56 94.9(4) . .
O50 W22 O66 97.7(4) . .
O68 W22 O66 96.0(4) . .
O56 W22 O66 156.8(4) . .
O50 W22 O52 92.0(4) . .
O68 W22 O52 166.2(4) . .
O56 W22 O52 81.4(3) . .
O66 W22 O52 83.1(3) . .
O50 W22 O78 169.6(4) . .
O68 W22 O78 85.3(3) . .
O56 W22 O78 86.7(3) . .
O66 W22 O78 73.8(3) . .
O52 W22 O78 81.2(3) . .
O25 Sm1 O68 77.8(3) . .
O25 Sm1 O18 73.5(3) . .
O68 Sm1 O18 144.4(3) . .
O25 Sm1 O57 147.0(3) . .
O68 Sm1 O57 73.8(3) . .
O18 Sm1 O57 138.8(3) . .
O25 Sm1 O21 114.1(3) . .
O68 Sm1 O21 139.7(3) . .
O18 Sm1 O21 72.9(3) . .
O57 Sm1 O21 79.1(3) . .
O25 Sm1 O55 139.5(3) . .
O68 Sm1 O55 114.1(3) . .
O18 Sm1 O55 77.2(3) . .
O57 Sm1 O55 69.5(3) . .
O21 Sm1 O55 82.5(3) . .
O25 Sm1 O63 72.5(3) . .
O68 Sm1 O63 73.2(3) . .
O18 Sm1 O63 78.2(3) . .
O57 Sm1 O63 114.0(3) . .
O21 Sm1 O63 146.4(3) . .
O55 Sm1 O63 74.6(3) . .
O25 Sm1 O30 73.8(3) . .
O68 Sm1 O30 77.2(3) . .
O18 Sm1 O30 113.7(3) . .
O57 Sm1 O30 83.6(3) . .
O21 Sm1 O30 70.5(3) . .
O55 Sm1 O30 145.1(3) . .
O63 Sm1 O30 138.8(3) . .
N2 Cu1 N2 180.0(8) 3_565 .
N2 Cu1 N1 84.8(4) 3_565 3_565
N2 Cu1 N1 95.2(4) . 3_565
N2 Cu1 N1 95.2(4) 3_565 .
N2 Cu1 N1 84.8(4) . .
N1 Cu1 N1 180.0(6) 3_565 .
N3 Cu2 N3 180.0(7) . 3_665
N3 Cu2 N4 94.5(4) . 3_665
N3 Cu2 N4 85.5(4) 3_665 3_665
N3 Cu2 N4 85.5(4) . .
N3 Cu2 N4 94.5(4) 3_665 .
N4 Cu2 N4 180.0(8) 3_665 .
N8 Cu3 N6 178.4(6) . .
N8 Cu3 N7 84.6(6) . .
N6 Cu3 N7 97.0(6) . .
N8 Cu3 N5 95.8(5) . .
N6 Cu3 N5 82.6(5) . .
N7 Cu3 N5 179.5(6) . .
N11 Cu4 N10 85.1 . .
N11 Cu4 N12 97.7 . .
N10 Cu4 N12 176.6 . .
N11 Cu4 N9 165.3 . .
N10 Cu4 N9 80.4 . .
N12 Cu4 N9 96.7 . .
N11 Cu4 O44 90.3(3) . .
N10 Cu4 O44 93.6(3) . .
N12 Cu4 O44 88.3(3) . .
N9 Cu4 O44 92.9(3) . .
C9 N9 Cu4 111.0 . .
C9 N9 H9C 109.4 . .
Cu4 N9 H9C 109.4 . .
C9 N9 H9D 109.4 . .
Cu4 N9 H9D 109.4 . .
H9C N9 H9D 108.0 . .
C10 N10 Cu4 108.6 . .
C10 N10 H10C 110.0 . .
Cu4 N10 H10C 110.0 . .
C10 N10 H10D 110.0 . .
Cu4 N10 H10D 110.0 . .
H10C N10 H10D 108.4 . .
N9 C9 C10 103.6 . .
N9 C9 H9A 111.0 . .
C10 C9 H9A 111.0 . .
N9 C9 H9B 111.0 . .
C10 C9 H9B 111.0 . .
H9A C9 H9B 109.0 . .
C9 C10 N10 105.7 . .
C9 C10 H10A 110.6 . .
N10 C10 H10A 110.6 . .
C9 C10 H10B 110.6 . .
N10 C10 H10B 110.6 . .
H10A C10 H10B 108.7 . .
C11 N11 Cu4 93.9 . .
C11 N11 H11C 112.9 . .
Cu4 N11 H11C 112.9 . .
C11 N11 H11D 112.9 . .
Cu4 N11 H11D 112.9 . .
H11C N11 H11D 110.4 . .
C12 N12 Cu4 102.7 . .
C12 N12 H12C 111.2 . .
Cu4 N12 H12C 111.2 . .
C12 N12 H12D 111.2 . .
Cu4 N12 H12D 111.2 . .
H12C N12 H12D 109.1 . .
N11 C11 C12 128.1 . .
N11 C11 H11A 105.3 . .
C12 C11 H11A 105.3 . .
N11 C11 H11B 105.3 . .
C12 C11 H11B 105.3 . .
H11A C11 H11B 106.0 . .
N12 C12 C11 109.4 . .
N12 C12 H12A 109.8 . .
C11 C12 H12A 109.8 . .
N12 C12 H12B 109.8 . .
C11 C12 H12B 109.8 . .
H12A C12 H12B 108.2 . .
C13 N13 H13C 120.0 . .
C13 N13 H13D 120.0 . .
H13C N13 H13D 120.0 . .
C14 N14 Cu5 129.4(2) . .
C14 N14 H14C 104.9 . .
Cu5 N14 H14C 104.9 . .
C14 N14 H14D 104.9 . .
Cu5 N14 H14D 104.9 . .
H14C N14 H14D 105.8 . .
N13 C13 C14 115.0 . .
N13 C13 H13A 108.5 . .
C14 C13 H13A 108.5 . .
N13 C13 H13B 108.5 . .
C14 C13 H13B 108.5 . .
H13A C13 H13B 107.5 . .
N14 C14 C13 106.0 . .
N14 C14 H14A 110.5 . .
C13 C14 H14A 110.5 . .
N14 C14 H14B 110.5 . .
C13 C14 H14B 110.5 . .
H14A C14 H14B 108.7 . .
N14 Cu5 N15 175.1(7) . .
N14 Cu5 O45 82.6(4) . .
N15 Cu5 O45 93.8(7) . .
O39 Si1 O37 110.8(4) . .
O39 Si1 O36 111.6(4) . .
O37 Si1 O36 108.0(4) . .
O39 Si1 O38 107.2(4) . .
O37 Si1 O38 110.2(4) . .
O36 Si1 O38 109.0(4) . .
O77 Si2 O78 111.5(4) . .
O77 Si2 O76 106.8(5) . .
O78 Si2 O76 111.3(4) . .
O77 Si2 O75 110.3(5) . .
O78 Si2 O75 107.4(5) . .
O76 Si2 O75 109.6(4) . .
W2 O12 W1 120.7(4) . .
W6 O13 W8 147.9(5) . .
W1 O14 W11 155.2(5) . .
W1 O15 W3 120.7(5) . .
W10 O16 W11 115.5(4) . .
W4 O17 W2 141.5(5) . .
W10 O18 Sm1 138.9(5) . .
W5 O19 W3 151.2(5) . .
W1 O20 W9 146.2(5) . .
W4 O21 Sm1 157.2(5) . .
W9 O22 W11 152.1(5) . .
W7 O23 W9 119.3(4) . .
W8 O24 W10 151.4(5) . .
W11 O25 Sm1 138.0(4) . .
W3 O26 W2 120.6(4) . .
W7 O27 W8 120.1(4) . .
W5 O28 W4 120.1(4) . .
W7 O29 W3 152.1(5) . .
W2 O30 Sm1 158.2(5) . .
W6 O31 W5 121.0(4) . .
W8 O32 W9 119.7(4) . .
W6 O33 W10 154.6(5) . .
W4 O34 W6 121.9(4) . .
W7 O35 W5 152.2(5) . .
Si1 O36 W2 122.8(4) . .
Si1 O36 W1 123.5(4) . .
W2 O36 W1 92.8(3) . .
Si1 O36 W3 125.4(4) . .
W2 O36 W3 93.3(3) . .
W1 O36 W3 89.5(3) . .
Si1 O37 W4 123.5(4) . .
Si1 O37 W6 124.2(4) . .
W4 O37 W6 92.5(3) . .
Si1 O37 W5 124.2(4) . .
W4 O37 W5 93.2(3) . .
W6 O37 W5 89.7(2) . .
Si1 O38 W7 124.7(4) . .
Si1 O38 W8 122.4(4) . .
W7 O38 W8 92.6(3) . .
Si1 O38 W9 123.8(4) . .
W7 O38 W9 92.6(3) . .
W8 O38 W9 91.7(3) . .
Si1 O39 W10 128.5(4) . .
Si1 O39 W11 127.8(5) . .
W10 O39 W11 94.1(3) . .
W16 O44 Cu4 146.5(5) . .
W17 O45 Cu5 126.4(5) . .
W14 O51 W12 120.9(5) . .
W13 O52 W22 149.7(5) . .
W15 O53 W13 147.2(5) . .
W16 O54 W17 121.0(5) . .
W19 O55 Sm1 159.5(5) . .
W15 O56 W22 154.5(5) . .
W17 O57 Sm1 159.0(5) . .
W15 O58 W17 120.6(5) . .
W19 O59 W17 139.5(5) . .
W20 O60 W12 148.6(5) . .
W14 O61 W18 151.9(5) . .
W19 O62 W20 121.1(4) . .
W21 O63 Sm1 138.1(4) . .
W16 O64 W14 151.7(5) . .
W12 O65 W13 121.1(5) . .
W22 O66 W21 115.0(4) . .
W18 O67 W19 119.0(4) . .
W22 O68 Sm1 138.3(4) . .
W18 O69 W16 151.6(5) . .
W20 O70 W21 155.9(5) . .
W16 O71 W15 122.0(5) . .
W14 O72 W13 120.9(4) . .
W12 O73 W21 151.3(5) . .
W18 O74 W20 120.2(5) . .
Si2 O75 W14 125.9(5) . .
Si2 O75 W12 124.0(4) . .
W14 O75 W12 92.3(3) . .
Si2 O75 W13 122.0(5) . .
W14 O75 W13 91.8(3) . .
W12 O75 W13 91.2(3) . .
Si2 O76 W17 122.8(4) . .
Si2 O76 W15 124.1(4) . .
W17 O76 W15 91.7(3) . .
Si2 O76 W16 125.1(4) . .
W17 O76 W16 93.4(3) . .
W15 O76 W16 90.3(3) . .
Si2 O77 W19 126.0(5) . .
Si2 O77 W20 122.0(4) . .
W19 O77 W20 92.4(3) . .
Si2 O77 W18 124.4(4) . .
W19 O77 W18 93.4(3) . .
W20 O77 W18 88.6(3) . .
Si2 O78 W22 128.6(4) . .
Si2 O78 W21 127.6(5) . .
W22 O78 W21 94.6(3) . .
C1 N1 Cu1 107.9(8) . .
C1 N1 H1C 110.1 . .
Cu1 N1 H1C 110.1 . .
C1 N1 H1D 110.1 . .
Cu1 N1 H1D 110.1 . .
H1C N1 H1D 108.4 . .
C2 N2 Cu1 109.7(8) . .
C2 N2 H2C 109.7 . .
Cu1 N2 H2C 109.7 . .
C2 N2 H2D 109.7 . .
Cu1 N2 H2D 109.7 . .
H2C N2 H2D 108.2 . .
C3 N3 Cu2 109.3(9) . .
C3 N3 H3C 109.8 . .
Cu2 N3 H3C 109.8 . .
C3 N3 H3D 109.8 . .
Cu2 N3 H3D 109.8 . .
H3C N3 H3D 108.3 . .
C4 N4 Cu2 106.4(9) . .
C4 N4 H4C 110.5 . .
Cu2 N4 H4C 110.5 . .
C4 N4 H4D 110.5 . .
Cu2 N4 H4D 110.5 . .
H4C N4 H4D 108.6 . .
C5 N5 Cu3 112.1(10) . .
C5 N5 H5C 109.2 . .
Cu3 N5 H5C 109.2 . .
C5 N5 H5D 109.2 . .
Cu3 N5 H5D 109.2 . .
H5C N5 H5D 107.9 . .
C6 N6 Cu3 110.7(12) . .
C6 N6 H6C 109.5 . .
Cu3 N6 H6C 109.5 . .
C6 N6 H6D 109.5 . .
Cu3 N6 H6D 109.5 . .
H6C N6 H6D 108.1 . .
C7 N7 Cu3 105.7(13) . .
C7 N7 H7C 110.6 . .
Cu3 N7 H7C 110.6 . .
C7 N7 H7D 110.6 . .
Cu3 N7 H7D 110.6 . .
H7C N7 H7D 108.7 . .
C8 N8 Cu3 110.6(12) . .
C8 N8 H8C 109.5 . .
Cu3 N8 H8C 109.5 . .
C8 N8 H8D 109.5 . .
Cu3 N8 H8D 109.5 . .
H8C N8 H8D 108.1 . .
C15 N15 Cu5 111.7(16) . .
C15 N15 H15C 109.3 . .
Cu5 N15 H15C 109.3 . .
C15 N15 H15D 109.3 . .
Cu5 N15 H15D 109.3 . .
H15C N15 H15D 107.9 . .
C16 N16 H16C 120.0 . .
C16 N16 H16D 120.0 . .
H16C N16 H16D 120.0 . .
C17 N17 H17C 120.0 . .
C17 N17 H17D 120.0 . .
H17C N17 H17D 120.0 . .
C18 N18 H18C 120.0 . .
C18 N18 H18D 120.0 . .
H18C N18 H18D 120.0 . .
N1 C1 C2 110.1(12) . .
N1 C1 H1A 109.6 . .
C2 C1 H1A 109.6 . .
N1 C1 H1B 109.6 . .
C2 C1 H1B 109.6 . .
H1A C1 H1B 108.2 . .
N2 C2 C1 107.0(12) . .
N2 C2 H2A 110.3 . .
C1 C2 H2A 110.3 . .
N2 C2 H2B 110.3 . .
C1 C2 H2B 110.3 . .
H2A C2 H2B 108.6 . .
N3 C3 C4 107.3(12) . .
N3 C3 H3A 110.3 . .
C4 C3 H3A 110.3 . .
N3 C3 H3B 110.3 . .
C4 C3 H3B 110.3 . .
H3A C3 H3B 108.5 . .
N4 C4 C3 108.6(13) . .
N4 C4 H4A 110.0 . .
C3 C4 H4A 110.0 . .
N4 C4 H4B 110.0 . .
C3 C4 H4B 110.0 . .
H4A C4 H4B 108.4 . .
N5 C5 C6 110.0(14) . .
N5 C5 H5A 109.7 . .
C6 C5 H5A 109.7 . .
N5 C5 H5B 109.7 . .
C6 C5 H5B 109.7 . .
H5A C5 H5B 108.2 . .
N6 C6 C5 112.7(16) . .
N6 C6 H6A 109.0 . .
C5 C6 H6A 109.0 . .
N6 C6 H6B 109.0 . .
C5 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
C8 C7 N7 121(2) . .
C8 C7 H7A 107.1 . .
N7 C7 H7A 107.1 . .
C8 C7 H7B 107.1 . .
N7 C7 H7B 107.1 . .
H7A C7 H7B 106.8 . .
C7 C8 N8 115(2) . .
C7 C8 H8A 108.5 . .
N8 C8 H8A 108.5 . .
C7 C8 H8B 108.5 . .
N8 C8 H8B 108.5 . .
H8A C8 H8B 107.5 . .
N15 C15 C16 117.6(17) . .
N15 C15 H15A 107.9 . .
C16 C15 H15A 107.9 . .
N15 C15 H15B 107.9 . .
C16 C15 H15B 107.9 . .
H15A C15 H15B 107.2 . .
N16 C16 C15 123.1(16) . .
N16 C16 H16A 106.6 . .
C15 C16 H16A 106.6 . .
N16 C16 H16B 106.6 . .
C15 C16 H16B 106.6 . .
H16A C16 H16B 106.5 . .
C18 C17 N17 117.1(13) . .
C18 C17 H17A 108.0 . .
N17 C17 H17A 108.0 . .
C18 C17 H17B 108.0 . .
N17 C17 H17B 108.0 . .
H17A C17 H17B 107.3 . .
C17 C18 N18 114.7(14) . .
C17 C18 H18A 108.6 . .
N18 C18 H18A 108.6 . .
C17 C18 H18B 108.6 . .
N18 C18 H18B 108.6 . .
H18A C18 H18B 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O1 1.731(9) .
W1 O14 1.879(8) .
W1 O20 1.903(8) .
W1 O15 1.924(9) .
W1 O12 1.962(8) .
W1 O36 2.359(8) .
W2 O30 1.735(8) .
W2 O2 1.745(9) .
W2 O17 1.917(8) .
W2 O12 1.943(9) .
W2 O26 2.104(8) .
W2 O36 2.327(7) .
W3 O3 1.738(9) .
W3 O26 1.842(8) .
W3 O19 1.923(9) .
W3 O15 1.926(9) .
W3 O29 1.939(8) .
W3 O36 2.392(8) .
W4 O4 1.719(8) .
W4 O21 1.743(8) .
W4 O17 1.916(9) .
W4 O34 1.918(8) .
W4 O28 2.139(8) .
W4 O37 2.324(8) .
W5 O5 1.703(9) .
W5 O28 1.835(8) .
W5 O19 1.909(9) .
W5 O31 1.931(9) .
W5 O35 1.943(9) .
W5 O37 2.419(7) .
W6 O6 1.713(10) .
W6 O13 1.890(8) .
W6 O33 1.896(8) .
W6 O31 1.928(8) .
W6 O34 1.937(8) .
W6 O37 2.341(8) .
W7 O7 1.729(9) .
W7 O35 1.898(9) .
W7 O29 1.901(8) .
W7 O27 1.910(9) .
W7 O23 1.931(9) .
W7 O38 2.323(8) .
W8 O8 1.701(9) .
W8 O24 1.818(9) .
W8 O13 1.920(8) .
W8 O32 1.925(9) .
W8 O27 1.976(9) .
W8 O38 2.335(8) .
W9 O9 1.721(9) .
W9 O22 1.800(8) .
W9 O20 1.933(8) .
W9 O32 1.956(9) .
W9 O23 1.975(9) .
W9 O38 2.342(8) .
W10 O10 1.711(9) .
W10 O18 1.757(8) .
W10 O16 1.924(8) .
W10 O33 1.942(8) .
W10 O24 2.088(8) .
W10 O39 2.231(8) .
W11 O11 1.711(9) .
W11 O25 1.792(8) .
W11 O14 1.936(8) .
W11 O16 1.953(8) .
W11 O22 2.102(8) .
W11 O39 2.250(8) .
W12 O40 1.711(9) .
W12 O73 1.832(9) .
W12 O65 1.912(9) .
W12 O60 1.946(9) .
W12 O51 1.959(9) .
W12 O75 2.338(9) .
W13 O41 1.732(10) .
W13 O52 1.818(9) .
W13 O53 1.917(9) .
W13 O65 1.952(9) .
W13 O72 1.955(9) .
W13 O75 2.369(8) .
W14 O42 1.738(10) .
W14 O51 1.893(9) .
W14 O72 1.906(9) .
W14 O61 1.912(9) .
W14 O64 1.939(10) .
W14 O75 2.306(8) .
W15 O43 1.687(9) .
W15 O56 1.911(9) .
W15 O53 1.912(9) .
W15 O58 1.918(9) .
W15 O71 1.927(9) .
W15 O76 2.342(8) .
W16 O44 1.727(10) .
W16 O54 1.822(9) .
W16 O71 1.903(10) .
W16 O64 1.924(10) .
W16 O69 1.940(9) .
W16 O76 2.382(8) .
W17 O45 1.707(9) .
W17 O57 1.741(8) .
W17 O58 1.946(9) .
W17 O59 1.962(9) .
W17 O54 2.117(9) .
W17 O76 2.334(8) .
W18 O46 1.718(10) .
W18 O67 1.864(9) .
W18 O69 1.885(9) .
W18 O61 1.915(9) .
W18 O74 1.915(9) .
W18 O77 2.423(9) .
W19 O47 1.741(9) .
W19 O55 1.754(8) .
W19 O59 1.922(8) .
W19 O62 1.945(8) .
W19 O67 2.118(9) .
W19 O77 2.295(8) .
W20 O48 1.691(10) .
W20 O60 1.871(9) .
W20 O70 1.886(9) .
W20 O62 1.947(8) .
W20 O74 1.966(9) .
W20 O77 2.398(9) .
W21 O49 1.729(9) .
W21 O63 1.736(8) .
W21 O70 1.914(9) .
W21 O66 1.951(8) .
W21 O73 2.084(9) .
W21 O78 2.233(8) .
W22 O50 1.740(9) .
W22 O68 1.761(8) .
W22 O56 1.923(9) .
W22 O66 1.939(8) .
W22 O52 2.108(9) .
W22 O78 2.231(8) .
Sm1 O25 2.416(8) .
Sm1 O68 2.422(8) .
Sm1 O18 2.422(8) .
Sm1 O57 2.426(8) .
Sm1 O21 2.431(8) .
Sm1 O55 2.435(9) .
Sm1 O63 2.435(8) .
Sm1 O30 2.436(8) .
Cu1 N2 2.007(10) 3_565
Cu1 N2 2.007(10) .
Cu1 N1 2.009(12) 3_565
Cu1 N1 2.009(12) .
Cu2 N3 2.009(10) .
Cu2 N3 2.009(10) 3_665
Cu2 N4 2.016(11) 3_665
Cu2 N4 2.016(11) .
Cu3 N8 1.979(13) .
Cu3 N6 1.989(14) .
Cu3 N7 2.001(13) .
Cu3 N5 2.015(11) .
Cu4 N11 1.9863 .
Cu4 N10 2.0044 .
Cu4 N12 2.0066 .
Cu4 N9 2.0344 .
Cu4 O44 2.328(9) .
N9 C9 1.3855 .
N9 H9C 0.9000 .
N9 H9D 0.9000 .
N10 C10 1.5196 .
N10 H10C 0.9000 .
N10 H10D 0.9000 .
C9 C10 1.4700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
N11 C11 1.4698 .
N11 H11C 0.9000 .
N11 H11D 0.9000 .
N12 C12 1.4700 .
N12 H12C 0.9000 .
N12 H12D 0.9000 .
C11 C12 1.4945 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
N13 C13 1.4699 .
N13 H13C 0.8600 .
N13 H13D 0.8600 .
N14 C14 1.4980 .
N14 Cu5 1.930(6) .
N14 H14C 0.9000 .
N14 H14D 0.9000 .
C13 C14 1.5580 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
Cu5 N15 1.98(2) .
Cu5 O45 2.313(11) .
Si1 O39 1.608(9) .
Si1 O37 1.622(8) .
Si1 O36 1.634(9) .
Si1 O38 1.644(8) .
Si2 O77 1.612(9) .
Si2 O78 1.620(8) .
Si2 O76 1.638(8) .
Si2 O75 1.639(9) .
N1 C1 1.438(18) .
N1 H1C 0.9000 .
N1 H1D 0.9000 .
N2 C2 1.498(18) .
N2 H2C 0.9000 .
N2 H2D 0.9000 .
N3 C3 1.452(18) .
N3 H3C 0.9000 .
N3 H3D 0.9000 .
N4 C4 1.450(18) .
N4 H4C 0.9000 .
N4 H4D 0.9000 .
N5 C5 1.43(2) .
N5 H5C 0.9000 .
N5 H5D 0.9000 .
N6 C6 1.37(2) .
N6 H6C 0.9000 .
N6 H6D 0.9000 .
N7 C7 1.47(3) .
N7 H7C 0.9000 .
N7 H7D 0.9000 .
N8 C8 1.42(2) .
N8 H8C 0.9000 .
N8 H8D 0.9000 .
N15 C15 1.43(2) .
N15 H15C 0.9000 .
N15 H15D 0.9000 .
N16 C16 1.40(2) .
N16 H16C 0.8600 .
N16 H16D 0.8600 .
N17 C17 1.475(18) .
N17 H17C 0.8600 .
N17 H17D 0.8600 .
N18 C18 1.487(19) .
N18 H18C 0.8600 .
N18 H18D 0.8600 .
C1 C2 1.51(2) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.55(2) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.49(2) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.28(3) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C15 C16 1.491(10) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.45(2) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
