#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/00/1520093.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_1520093
loop_
_publ_author_name
'Chen, Lijuan'
'Zhang, Fang'
'Ma, Xing'
'Luo, Jie'
'Zhao, Junwei'
_publ_section_title
;
 Two types of novel tetra-iron substituted sandwich-type arsenotungastates
 with supporting lanthanide pendants.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12598
_journal_page_last               12612
_journal_paper_doi               10.1039/c5dt00696a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C8 H106 As2 Fe4 N2 Nd2 O116 W18'
_chemical_formula_weight         6057.79
_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
_audit_update_record
;
2015-05-18 deposited with the CCDC.
2015-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                107.1270(10)
_cell_angle_beta                 99.7630(10)
_cell_angle_gamma                96.8760(10)
_cell_formula_units_Z            1
_cell_length_a                   12.6668(10)
_cell_length_b                   13.5691(11)
_cell_length_c                   16.3027(13)
_cell_measurement_reflns_used    8997
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.72
_cell_volume                     2595.8(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13219
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    22.134
_exptl_absorpt_correction_T_max  0.1360
_exptl_absorpt_correction_T_min  0.0367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    3.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flaky
_exptl_crystal_F_000             2717
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.884
_refine_diff_density_min         -3.923
_refine_diff_density_rms         0.436
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         8997
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0502
_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)+(0.0574P)²+71.9268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                7903
_reflns_number_total             8997
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00696a3.cif
_cod_data_source_block           7-Nd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1520091--1520099.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1520093
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
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.21343(5) 0.31173(5) 0.59522(4) 0.01343(15) Uani 1 1 d . . .
W2 W 0.46796(5) 0.44210(5) 0.68077(4) 0.01277(15) Uani 1 1 d . . .
W3 W 0.24673(5) 0.57499(5) 0.75513(4) 0.01240(15) Uani 1 1 d . . .
W4 W 0.35715(4) 0.61374(4) 0.97134(4) 0.00958(14) Uani 1 1 d . . .
W5 W 0.09519(5) 0.48715(5) 0.87863(4) 0.01162(14) Uani 1 1 d . . .
W6 W 0.15114(5) 0.25743(5) 0.94419(4) 0.01333(15) Uani 1 1 d . . .
W7 W 0.24825(5) 0.09088(5) 0.79087(4) 0.01391(15) Uani 1 1 d . . .
W8 W 0.41462(5) 0.18434(5) 0.65418(4) 0.01479(15) Uani 1 1 d . . .
W9 W 0.04427(5) 0.21447(5) 0.73135(4) 0.01239(15) Uani 1 1 d . . .
Nd1 Nd 0.11650(8) 0.23378(8) 0.32795(6) 0.0302(2) Uani 1 1 d . . .
As1 As 0.34012(11) 0.35986(11) 0.83588(9) 0.0083(3) Uani 1 1 d . . .
Fe1 Fe 0.38158(16) 0.43033(16) 1.09924(13) 0.0113(4) Uani 1 1 d . . .
O1W O 0.2416(9) 0.4519(10) 1.1538(8) 0.028(3) Uani 1 1 d . . .
O2W O 0.4115(10) 0.3157(9) 1.1627(7) 0.026(3) Uani 1 1 d . . .
O3W O 0.5520(12) 0.0463(10) 0.9296(9) 0.038(3) Uani 1 1 d U . .
O4W O 0.6874(11) 0.1182(11) 0.8248(10) 0.047(4) Uani 1 1 d . . .
O5W O 0.2553(16) 0.1427(15) 0.3806(13) 0.078(6) Uani 1 1 d . . .
O6W O 0.2790(14) 0.3774(15) 0.4056(10) 0.065(5) Uani 1 1 d . . .
O7W O -0.055(3) 0.180(3) 0.215(2) 0.086(9) Uiso 0.70 1 d P . .
O7M O -0.070(3) 0.219(3) 0.332(3) 0.033(10) Uiso 0.30 1 d P . .
O8W O 0.082(2) 0.048(2) 0.2095(18) 0.117(9) Uiso 1 1 d . . .
O9W O 0.2409(18) 0.2229(19) 0.2246(14) 0.091(7) Uani 1 1 d . . .
O10W O 0.094(3) 0.353(3) 0.237(2) 0.079(8) Uiso 0.70 1 d P . .
O10M O 0.042(5) 0.298(5) 0.203(4) 0.055(14) Uiso 0.30 1 d P . .
O11W O 0.045(3) 0.084(3) 0.378(2) 0.071(9) Uiso 0.60 1 d P . .
O11M O -0.013(3) 0.111(3) 0.373(2) 0.031(7) Uiso 0.40 1 d P . .
O12W O 0.047(3) 0.405(3) 0.384(2) 0.081(10) Uiso 0.60 1 d P . .
O12M O -0.018(3) 0.345(3) 0.386(3) 0.052(10) Uiso 0.40 1 d P . .
O13W O 0.116(2) -0.201(2) 0.9454(16) 0.104(8) Uiso 1 1 d . . .
O14W O 0.208(4) 0.013(4) 1.077(3) 0.090(13) Uiso 0.50 1 d P . .
O15W O 0.068(4) 0.529(4) 0.505(3) 0.086(12) Uiso 0.50 1 d P . .
O16W O 0.305(3) -0.061(3) 0.359(2) 0.075(9) Uiso 0.60 1 d P . .
O16M O 0.322(5) -0.130(5) 0.413(4) 0.11(2) Uiso 0.40 1 d P . .
O17W O 0.3775(17) 0.1306(13) 1.0417(10) 0.067(5) Uani 1 1 d . . .
O18W O 0.365(2) -0.1165(19) 0.8991(16) 0.057(6) Uiso 0.70 1 d P . .
O18M O 0.303(4) -0.122(4) 0.915(3) 0.035(10) Uiso 0.30 1 d P . .
O19W O -0.1659(10) 0.2895(11) 0.8701(8) 0.036(3) Uani 1 1 d . . .
O20W O 0.7432(16) 0.3519(17) 0.7305(13) 0.085(7) Uani 1 1 d . . .
O21W O -0.0961(19) 0.3974(15) 0.6332(12) 0.080(6) Uani 1 1 d . . .
O22W O 0.1187(18) 0.0047(17) 0.5094(14) 0.083(6) Uiso 1 1 d . . .
O23W O 0.1370(17) -0.2002(16) 0.5083(11) 0.074(6) Uani 1 1 d . . .
O1 O 0.1333(9) 0.2894(8) 0.4918(7) 0.018(2) Uani 1 1 d . . .
O2 O 0.2898(8) 0.1964(8) 0.5698(6) 0.014(2) Uani 1 1 d . . .
O3 O 0.1849(8) 0.4401(8) 0.6665(6) 0.015(2) Uani 1 1 d U . .
O4 O 0.3421(8) 0.3320(8) 0.7202(6) 0.011(2) Uani 1 1 d . . .
O5 O 0.1154(8) 0.2390(8) 0.6420(6) 0.013(2) Uani 1 1 d . . .
O6 O 0.3396(9) 0.3934(9) 0.5817(6) 0.019(2) Uani 1 1 d . . .
O7 O 0.5552(10) 0.5120(10) 0.6382(7) 0.029(3) Uani 1 1 d . . .
O8 O 0.4958(9) 0.2996(9) 0.6348(7) 0.021(2) Uani 1 1 d . . .
O9 O 0.5447(8) 0.4620(8) 0.7908(6) 0.014(2) Uani 1 1 d U . .
O10 O 0.3839(9) 0.5497(8) 0.7302(7) 0.020(2) Uani 1 1 d . . .
O11 O 0.2223(9) 0.6640(9) 0.6997(7) 0.020(2) Uani 1 1 d U . .
O12 O 0.1121(8) 0.5603(8) 0.7937(6) 0.014(2) Uani 1 1 d U . .
O13 O 0.2743(7) 0.4733(7) 0.8511(6) 0.0085(19) Uani 1 1 d U . .
O14 O 0.3148(8) 0.6693(8) 0.8681(6) 0.012(2) Uani 1 1 d U . .
O15 O 0.4820(9) 0.5913(8) 0.9381(7) 0.020(2) Uani 1 1 d . . .
O16 O 0.3553(9) 0.5280(8) 1.0373(7) 0.017(2) Uani 1 1 d U . .
O17 O 0.3935(8) 0.7405(8) 1.0506(6) 0.016(2) Uani 1 1 d . . .
O18 O 0.1935(8) 0.6011(8) 0.9645(6) 0.013(2) Uani 1 1 d . . .
O19 O -0.0271(8) 0.5193(9) 0.8978(7) 0.021(2) Uani 1 1 d U . .
O20 O 0.0484(8) 0.3629(8) 0.7757(6) 0.014(2) Uani 1 1 d . . .
O21 O 0.1216(8) 0.3937(8) 0.9443(6) 0.014(2) Uani 1 1 d . . .
O22 O 0.2226(8) 0.2626(7) 0.8199(6) 0.009(2) Uani 1 1 d . . .
O23 O 0.2888(8) 0.3154(7) 1.0037(7) 0.012(2) Uani 1 1 d . . .
O24 O 0.0859(9) 0.2383(9) 1.0250(7) 0.022(2) Uani 1 1 d . . .
O25 O 0.0216(8) 0.2117(8) 0.8436(7) 0.015(2) Uani 1 1 d . . .
O26 O 0.1826(8) 0.1197(8) 0.8939(7) 0.017(2) Uani 1 1 d . . .
O27 O 0.2358(10) -0.0445(9) 0.7677(8) 0.026(3) Uani 1 1 d . . .
O28 O 0.1019(8) 0.0877(8) 0.7200(7) 0.015(2) Uani 1 1 d . . .
O29 O 0.3858(9) 0.1419(8) 0.8621(7) 0.018(2) Uani 1 1 d . . .
O30 O 0.3039(9) 0.1071(8) 0.6940(7) 0.019(2) Uani 1 1 d U . .
O31 O 0.4536(10) 0.0795(9) 0.5811(7) 0.026(3) Uani 1 1 d . . .
O32 O 0.5066(9) 0.2074(9) 0.7597(7) 0.021(2) Uani 1 1 d . . .
O33 O -0.0883(8) 0.1688(9) 0.6712(7) 0.022(2) Uani 1 1 d . . .
O34 O 0.4816(10) -0.0059(9) 0.7478(8) 0.029(3) Uani 1 1 d DU . .
Fe2 Fe 0.53352(17) 0.13563(16) 0.84587(14) 0.0149(5) Uani 1 1 d . . .
O35 O 0.616(2) -0.041(2) 0.681(2) 0.049(8) Uiso 0.50 1 d PD A 1
O36 O 0.513(3) -0.273(3) 0.670(3) 0.085(9) Uiso 0.50 1 d PD B 1
H36 H 0.5360 -0.3288 0.6571 0.128 Uiso 0.50 1 d PR B 1
N1 N 0.327(3) -0.148(3) 0.631(2) 0.043(6) Uiso 0.50 1 d PD A 1
H1A H 0.2902 -0.1997 0.5834 0.051 Uiso 0.50 1 d PR A 1
H1B H 0.3185 -0.1633 0.6787 0.051 Uiso 0.50 1 d PR A 1
H1C H 0.3010 -0.0890 0.6318 0.051 Uiso 0.50 1 d PR A 1
C1 C 0.522(2) -0.059(3) 0.692(2) 0.027(8) Uiso 0.50 1 d PD A 1
C2 C 0.448(3) -0.147(2) 0.617(2) 0.037(7) Uiso 0.50 1 d PD A 1
H2 H 0.4506 -0.1295 0.5627 0.045 Uiso 0.50 1 calc PR A 1
C3 C 0.457(2) -0.259(2) 0.5984(17) 0.056(6) Uani 1 1 d DU . .
C4 C 0.381(3) -0.344(2) 0.5316(19) 0.080(9) Uani 1 1 d U B .
H4A H 0.3528 -0.3278 0.4798 0.120 Uiso 1 1 d R . .
H4B H 0.4173 -0.4031 0.5160 0.120 Uiso 1 1 d R . .
H4C H 0.3230 -0.3600 0.5587 0.120 Uiso 1 1 d R . .
O35' O 0.557(3) -0.131(3) 0.771(3) 0.083(12) Uiso 0.50 1 d PD A 2
O36' O 0.514(3) -0.215(3) 0.552(3) 0.085(9) Uiso 0.50 1 d PD B 2
H36' H 0.4987 -0.1590 0.5474 0.128 Uiso 0.50 1 d PR B 2
N1' N 0.347(3) -0.115(3) 0.596(2) 0.043(6) Uiso 0.50 1 d PD A 2
H1'A H 0.2965 -0.1584 0.5512 0.064 Uiso 0.50 1 d PR A 2
H1'B H 0.3152 -0.0679 0.6299 0.064 Uiso 0.50 1 d PR A 2
H1'C H 0.3967 -0.0823 0.5767 0.064 Uiso 0.50 1 d PR A 2
C1' C 0.490(3) -0.097(2) 0.728(2) 0.037(9) Uiso 0.50 1 d PD A 2
C2' C 0.406(3) -0.178(3) 0.653(2) 0.037(7) Uiso 0.50 1 d PD A 2
H2' H 0.3526 -0.2115 0.6780 0.045 Uiso 0.50 1 calc PR A 2
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
Nd Nd -0.1943 3.0179 '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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 W1 O5 99.5(5) . .
O1 W1 O3 105.0(4) . .
O5 W1 O3 88.9(4) . .
O1 W1 O6 97.7(5) . .
O5 W1 O6 162.9(4) . .
O3 W1 O6 86.6(5) . .
O1 W1 O2 99.9(4) . .
O5 W1 O2 91.2(4) . .
O3 W1 O2 154.7(4) . .
O6 W1 O2 86.0(5) . .
O1 W1 O4 170.4(4) . .
O5 W1 O4 86.8(4) . .
O3 W1 O4 82.2(4) . .
O6 W1 O4 76.2(4) . .
O2 W1 O4 72.5(4) . .
O7 W2 O9 103.4(5) . .
O7 W2 O8 102.1(5) . .
O9 W2 O8 93.4(4) . .
O7 W2 O10 100.6(5) . .
O9 W2 O10 89.6(5) . .
O8 W2 O10 155.7(5) . .
O7 W2 O6 100.1(5) . .
O9 W2 O6 156.3(5) . .
O8 W2 O6 84.2(5) . .
O10 W2 O6 83.4(5) . .
O7 W2 O4 172.6(4) . .
O9 W2 O4 82.7(4) . .
O8 W2 O4 73.2(4) . .
O10 W2 O4 83.4(4) . .
O6 W2 O4 74.0(4) . .
O11 W3 O14 99.6(5) . .
O11 W3 O10 99.6(5) . .
O14 W3 O10 91.0(4) . .
O11 W3 O12 99.5(5) . .
O14 W3 O12 89.6(4) . .
O10 W3 O12 160.5(4) . .
O11 W3 O3 103.5(5) . .
O14 W3 O3 156.8(4) . .
O10 W3 O3 86.7(4) . .
O12 W3 O3 85.1(4) . .
O11 W3 O13 170.7(4) . .
O14 W3 O13 72.9(4) . .
O10 W3 O13 86.2(4) . .
O12 W3 O13 75.4(4) . .
O3 W3 O13 83.9(4) . .
O17 W4 O15 103.1(5) . .
O17 W4 O16 103.3(5) . .
O15 W4 O16 97.6(5) . .
O17 W4 O18 95.9(4) . .
O15 W4 O18 159.0(4) . .
O16 W4 O18 86.4(4) . .
O17 W4 O14 93.8(4) . .
O15 W4 O14 89.3(4) . .
O16 W4 O14 159.5(4) . .
O18 W4 O14 80.6(4) . .
O17 W4 O13 163.4(4) . .
O15 W4 O13 86.4(4) . .
O16 W4 O13 88.7(4) . .
O18 W4 O13 73.1(4) . .
O14 W4 O13 72.5(4) . .
O19 W5 O18 101.0(5) . .
O19 W5 O21 103.2(5) . .
O18 W5 O21 93.0(4) . .
O19 W5 O20 101.5(5) . .
O18 W5 O20 157.1(4) . .
O21 W5 O20 86.5(4) . .
O19 W5 O12 97.7(5) . .
O18 W5 O12 87.9(4) . .
O21 W5 O12 158.5(4) . .
O20 W5 O12 84.5(4) . .
O19 W5 O13 169.8(4) . .
O18 W5 O13 72.7(4) . .
O21 W5 O13 85.3(4) . .
O20 W5 O13 84.4(4) . .
O12 W5 O13 74.4(4) . .
O24 W6 O23 103.3(5) . .
O24 W6 O26 101.0(5) . .
O23 W6 O26 95.2(4) . .
O24 W6 O21 100.9(5) . .
O23 W6 O21 90.2(4) . .
O26 W6 O21 155.5(4) . .
O24 W6 O25 98.4(5) . .
O23 W6 O25 157.8(4) . .
O26 W6 O25 84.9(4) . .
O21 W6 O25 81.2(4) . .
O24 W6 O22 171.9(4) . .
O23 W6 O22 83.7(4) . .
O26 W6 O22 74.1(4) . .
O21 W6 O22 82.9(4) . .
O25 W6 O22 75.0(4) . .
O27 W7 O29 103.3(5) . .
O27 W7 O30 100.2(5) . .
O29 W7 O30 89.7(5) . .
O27 W7 O26 97.7(5) . .
O29 W7 O26 90.8(5) . .
O30 W7 O26 161.5(4) . .
O27 W7 O28 96.2(5) . .
O29 W7 O28 160.4(4) . .
O30 W7 O28 86.1(4) . .
O26 W7 O28 87.3(4) . .
O27 W7 O22 166.9(5) . .
O29 W7 O22 87.7(4) . .
O30 W7 O22 86.6(4) . .
O26 W7 O22 74.9(4) . .
O28 W7 O22 73.0(4) . .
O31 W8 O32 104.8(5) . .
O31 W8 O8 100.5(5) . .
O32 W8 O8 91.9(5) . .
O31 W8 O30 99.8(5) . .
O32 W8 O30 88.3(5) . .
O8 W8 O30 158.9(5) . .
O31 W8 O2 96.3(5) . .
O32 W8 O2 158.6(5) . .
O8 W8 O2 87.8(4) . .
O30 W8 O2 84.5(4) . .
O31 W8 O4 165.8(4) . .
O32 W8 O4 88.6(4) . .
O8 W8 O4 74.1(4) . .
O30 W8 O4 84.8(4) . .
O2 W8 O4 70.7(4) . .
O33 W9 O25 99.1(5) . .
O33 W9 O28 102.7(5) . .
O25 W9 O28 87.7(4) . .
O33 W9 O20 102.3(5) . .
O25 W9 O20 86.2(4) . .
O28 W9 O20 154.9(4) . .
O33 W9 O5 100.2(5) . .
O25 W9 O5 160.6(4) . .
O28 W9 O5 90.0(4) . .
O20 W9 O5 87.9(4) . .
O33 W9 O22 174.0(4) . .
O25 W9 O22 76.8(4) . .
O28 W9 O22 73.0(4) . .
O20 W9 O22 81.9(4) . .
O5 W9 O22 84.1(4) . .
O7M Nd1 O5W 130.6(12) . .
O7M Nd1 O7W 45.5(12) . .
O5W Nd1 O7W 135.1(9) . .
O7M Nd1 O9W 141.7(12) . .
O5W Nd1 O9W 76.0(8) . .
O7W Nd1 O9W 96.4(9) . .
O7M Nd1 O10W 90.1(13) . .
O5W Nd1 O10W 138.9(9) . .
O7W Nd1 O10W 66.4(11) . .
O9W Nd1 O10W 65.7(9) . .
O7M Nd1 O1 80.8(10) . .
O5W Nd1 O1 75.3(6) . .
O7W Nd1 O1 126.3(8) . .
O9W Nd1 O1 137.2(6) . .
O10W Nd1 O1 124.5(8) . .
O7M Nd1 O6W 133.0(12) . .
O5W Nd1 O6W 76.1(7) . .
O7W Nd1 O6W 145.0(8) . .
O9W Nd1 O6W 73.6(7) . .
O10W Nd1 O6W 79.1(9) . .
O1 Nd1 O6W 69.1(4) . .
O7M Nd1 O12M 39.7(14) . .
O5W Nd1 O12M 139.2(11) . .
O7W Nd1 O12M 72.0(12) . .
O9W Nd1 O12M 139.5(11) . .
O10W Nd1 O12M 74.3(12) . .
O1 Nd1 O12M 64.2(9) . .
O6W Nd1 O12M 93.7(11) . .
O7M Nd1 O10M 78.3(17) . .
O5W Nd1 O10M 144.4(14) . .
O7W Nd1 O10M 46.5(16) . .
O9W Nd1 O10M 68.9(14) . .
O10W Nd1 O10M 20.7(13) . .
O1 Nd1 O10M 137.0(13) . .
O6W Nd1 O10M 99.5(15) . .
O12M Nd1 O10M 75.9(16) . .
O7M Nd1 O11W 66.1(13) . .
O5W Nd1 O11W 64.9(10) . .
O7W Nd1 O11W 86.1(11) . .
O9W Nd1 O11W 124.7(10) . .
O10W Nd1 O11W 152.1(11) . .
O1 Nd1 O11W 68.0(8) . .
O6W Nd1 O11W 127.5(8) . .
O12M Nd1 O11W 93.8(13) . .
O10M Nd1 O11W 132.6(16) . .
O7M Nd1 O11M 46.6(13) . .
O5W Nd1 O11M 84.2(9) . .
O7W Nd1 O11M 72.8(10) . .
O9W Nd1 O11M 138.8(10) . .
O10W Nd1 O11M 135.1(11) . .
O1 Nd1 O11M 67.9(8) . .
O6W Nd1 O11M 135.9(8) . .
O12M Nd1 O11M 76.1(13) . .
O10M Nd1 O11M 118.4(16) . .
O11W Nd1 O11M 19.6(9) . .
O7M Nd1 O12W 63.4(13) . .
O5W Nd1 O12W 138.3(9) . .
O7W Nd1 O12W 84.6(11) . .
O9W Nd1 O12W 118.4(10) . .
O10W Nd1 O12W 58.7(11) . .
O1 Nd1 O12W 68.6(8) . .
O6W Nd1 O12W 72.1(10) . .
O12M Nd1 O12W 25.0(10) . .
O10M Nd1 O12W 68.4(16) . .
O11W Nd1 O12W 116.8(12) . .
O11M Nd1 O12W 100.4(12) . .
O22 As1 O13 98.4(4) . .
O22 As1 O4 96.1(4) . .
O13 As1 O4 98.7(4) . .
O16 Fe1 O23 91.9(4) . .
O16 Fe1 O9 94.3(4) . 2_667
O23 Fe1 O9 168.5(5) . 2_667
O16 Fe1 O15 93.4(5) . 2_667
O23 Fe1 O15 96.4(4) . 2_667
O9 Fe1 O15 92.9(4) 2_667 2_667
O16 Fe1 O1W 92.0(5) . .
O23 Fe1 O1W 87.2(5) . .
O9 Fe1 O1W 83.0(4) 2_667 .
O15 Fe1 O1W 173.4(5) 2_667 .
O16 Fe1 O2W 177.2(5) . .
O23 Fe1 O2W 86.0(4) . .
O9 Fe1 O2W 88.1(4) 2_667 .
O15 Fe1 O2W 85.0(5) 2_667 .
O1W Fe1 O2W 89.7(5) . .
O12M O7M Nd1 76(2) . .
O10M O10W Nd1 81(4) . .
O10W O10M Nd1 78(4) . .
O11M O11W Nd1 81(3) . .
O11W O11M Nd1 79(3) . .
O12M O12W Nd1 76(3) . .
O12W O12M O7M 138(4) . .
O12W O12M Nd1 79(3) . .
O7M O12M Nd1 65(2) . .
W1 O1 Nd1 148.3(6) . .
W1 O2 W8 122.5(5) . .
W1 O3 W3 146.2(6) . .
As1 O4 W1 134.6(5) . .
As1 O4 W8 116.8(5) . .
W1 O4 W8 94.1(3) . .
As1 O4 W2 118.3(4) . .
W1 O4 W2 91.5(3) . .
W8 O4 W2 91.4(3) . .
W1 O5 W9 156.1(6) . .
W1 O6 W2 117.9(5) . .
W8 O8 W2 121.3(6) . .
W2 O9 Fe1 143.1(6) . 2_667
W3 O10 W2 145.4(6) . .
W3 O12 W5 120.7(5) . .
As1 O13 W4 115.0(4) . .
As1 O13 W3 127.6(5) . .
W4 O13 W3 94.5(3) . .
As1 O13 W5 127.8(5) . .
W4 O13 W5 93.5(3) . .
W3 O13 W5 89.4(3) . .
W3 O14 W4 120.1(5) . .
W4 O15 Fe1 178.6(7) . 2_667
W4 O16 Fe1 167.6(7) . .
W4 O17 Fe2 163.9(6) . 2_667
W5 O18 W4 120.5(5) . .
W9 O20 W5 144.8(6) . .
W5 O21 W6 147.7(5) . .
As1 O22 W7 117.0(5) . .
As1 O22 W9 135.9(5) . .
W7 O22 W9 93.3(3) . .
As1 O22 W6 118.2(4) . .
W7 O22 W6 91.5(3) . .
W9 O22 W6 90.1(3) . .
W6 O23 Fe1 145.9(6) . .
W9 O25 W6 117.9(5) . .
W6 O26 W7 119.5(5) . .
W9 O28 W7 120.5(5) . .
W7 O29 Fe2 135.3(6) . .
W7 O30 W8 146.7(6) . .
W8 O32 Fe2 137.7(6) . .
C1' O34 C1 48(2) . .
C1' O34 Fe2 143.3(18) . .
C1 O34 Fe2 134.6(17) . .
O32 Fe2 O29 88.5(5) . .
O32 Fe2 O17 98.3(5) . 2_667
O29 Fe2 O17 96.7(4) . 2_667
O32 Fe2 O34 89.8(5) . .
O29 Fe2 O34 91.0(5) . .
O17 Fe2 O34 168.9(5) 2_667 .
O32 Fe2 O4W 92.9(6) . .
O29 Fe2 O4W 176.1(5) . .
O17 Fe2 O4W 86.6(5) 2_667 .
O34 Fe2 O4W 85.4(5) . .
O32 Fe2 O3W 174.5(5) . .
O29 Fe2 O3W 89.6(5) . .
O17 Fe2 O3W 87.0(5) 2_667 .
O34 Fe2 O3W 85.1(5) . .
O4W Fe2 O3W 88.7(6) . .
C3 O36 H36 111.3 . .
C2 N1 H1A 101.1 . .
C2 N1 H1B 111.9 . .
H1A N1 H1B 109.4 . .
C2 N1 H1C 115.1 . .
H1A N1 H1C 109.6 . .
H1B N1 H1C 109.3 . .
C2 N1 H1'A 88.4 . .
H1A N1 H1'A 44.8 . .
H1B N1 H1'A 151.6 . .
H1C N1 H1'A 76.9 . .
C2 N1 H1'B 100.9 . .
H1A N1 H1'B 115.0 . .
H1B N1 H1'B 117.1 . .
H1C N1 H1'B 14.2 . .
H1'A N1 H1'B 75.8 . .
O34 C1 O35 127(3) . .
O34 C1 C2 118(3) . .
O35 C1 C2 114(3) . .
C3 C2 C1 123(3) . .
C3 C2 N1 102(2) . .
C1 C2 N1 108(3) . .
C3 C2 H2 107.5 . .
C1 C2 H2 107.5 . .
N1 C2 H2 107.5 . .
C3 C2 H36' 81.0 . .
C1 C2 H36' 105.3 . .
N1 C2 H36' 136.8 . .
H2 C2 H36' 35.1 . .
C3 C2 H1'C 139.6 . .
C1 C2 H1'C 96.4 . .
N1 C2 H1'C 69.2 . .
H2 C2 H1'C 46.0 . .
H36' C2 H1'C 80.9 . .
O36 C3 O36' 117(3) . .
O36 C3 C4 121(3) . .
O36' C3 C4 103(3) . .
O36 C3 C2 110(3) . .
O36' C3 C2 69(3) . .
C4 C3 C2 124(3) . .
O36 C3 C2' 91(3) . .
O36' C3 C2' 108(3) . .
C4 C3 C2' 115(3) . .
C2 C3 C2' 39(2) . .
C3 C4 H4A 114.4 . .
C3 C4 H4B 108.6 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 105.3 . .
H4A C4 H4C 109.3 . .
H4B C4 H4C 109.6 . .
C3 O36' H36' 116.3 . .
C2' N1' H1A 69.7 . .
C2' N1' H1C 98.9 . .
H1A N1' H1C 84.7 . .
C2' N1' H1'A 110.8 . .
H1A N1' H1'A 46.1 . .
H1C N1' H1'A 98.1 . .
C2' N1' H1'B 109.7 . .
H1A N1' H1'B 105.5 . .
H1C N1' H1'B 21.1 . .
H1'A N1' H1'B 109.5 . .
C2' N1' H1'C 107.8 . .
H1A N1' H1'C 143.2 . .
H1C N1' H1'C 130.6 . .
H1'A N1' H1'C 109.5 . .
H1'B N1' H1'C 109.5 . .
O34 C1' O35' 123(3) . .
O34 C1' C2' 120(3) . .
O35' C1' C2' 116(3) . .
C3 C2' C1' 112(3) . .
C3 C2' N1' 111(3) . .
C1' C2' N1' 107(3) . .
C3 C2' H1B 142.0 . .
C1' C2' H1B 101.6 . .
N1' C2' H1B 73.4 . .
C3 C2' H2' 109.0 . .
C1' C2' H2' 109.0 . .
N1' C2' H2' 109.0 . .
H1B C2' H2' 40.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O1 1.735(10) .
W1 O5 1.889(10) .
W1 O3 1.901(10) .
W1 O6 1.916(11) .
W1 O2 1.916(10) .
W1 O4 2.306(9) .
W2 O7 1.731(12) .
W2 O9 1.815(10) .
W2 O8 1.956(11) .
W2 O10 1.971(11) .
W2 O6 1.978(10) .
W2 O4 2.351(10) .
W3 O11 1.734(10) .
W3 O14 1.892(10) .
W3 O10 1.898(11) .
W3 O12 1.924(10) .
W3 O3 1.941(10) .
W3 O13 2.382(9) .
W4 O17 1.771(10) .
W4 O15 1.788(11) .
W4 O16 1.803(10) .
W4 O18 2.040(10) .
W4 O14 2.057(9) .
W4 O13 2.280(9) .
W5 O19 1.713(11) .
W5 O18 1.891(10) .
W5 O21 1.908(10) .
W5 O20 1.941(10) .
W5 O12 1.951(10) .
W5 O13 2.405(9) .
W6 O24 1.733(11) .
W6 O23 1.802(9) .
W6 O26 1.926(11) .
W6 O21 1.930(10) .
W6 O25 2.003(10) .
W6 O22 2.371(9) .
W7 O27 1.745(11) .
W7 O29 1.848(10) .
W7 O30 1.893(11) .
W7 O26 1.958(11) .
W7 O28 2.000(10) .
W7 O22 2.311(9) .
W8 O31 1.748(11) .
W8 O32 1.824(11) .
W8 O8 1.903(11) .
W8 O30 1.960(11) .
W8 O2 1.970(10) .
W8 O4 2.350(10) .
W9 O33 1.732(10) .
W9 O25 1.909(11) .
W9 O28 1.919(10) .
W9 O20 1.920(10) .
W9 O5 1.924(10) .
W9 O22 2.366(9) .
Nd1 O7M 2.36(4) .
Nd1 O5W 2.447(16) .
Nd1 O7W 2.48(3) .
Nd1 O9W 2.48(2) .
Nd1 O10W 2.50(3) .
Nd1 O1 2.516(11) .
Nd1 O6W 2.517(16) .
Nd1 O12M 2.53(4) .
Nd1 O10M 2.53(6) .
Nd1 O11W 2.53(3) .
Nd1 O11M 2.54(3) .
Nd1 O12W 2.55(4) .
As1 O22 1.795(9) .
As1 O13 1.811(9) .
As1 O4 1.816(9) .
Fe1 O16 1.914(10) .
Fe1 O23 1.936(10) .
Fe1 O9 1.945(10) 2_667
Fe1 O15 1.954(12) 2_667
Fe1 O1W 2.128(12) .
Fe1 O2W 2.142(12) .
O3W Fe2 2.078(12) .
O4W Fe2 2.065(14) .
O7M O12M 1.66(6) .
O10W O10M 0.90(6) .
O11W O11M 0.86(4) .
O12W O12M 1.10(5) .
O15W O15W 1.76(9) 2_566
O16W O16M 1.48(7) .
O18W O18M 0.86(5) .
O9 Fe1 1.945(10) 2_667
O15 Fe1 1.954(11) 2_667
O17 Fe2 1.990(10) 2_667
O29 Fe2 1.942(11) .
O32 Fe2 1.940(11) .
O34 C1' 1.20(3) .
O34 C1 1.21(3) .
O34 Fe2 2.052(12) .
Fe2 O17 1.990(10) 2_667
O35 C1 1.23(4) .
O36 C3 1.34(3) .
O36 H36 0.8207 .
N1 C2 1.59(4) .
N1 H1A 0.8892 .
N1 H1B 0.8872 .
N1 H1C 0.8902 .
N1 H1'A 1.2487 .
N1 H1'B 1.1115 .
C1 C2 1.51(4) .
C2 C3 1.49(4) .
C2 H2 0.9800 .
C2 H36' 1.3741 .
C2 H1'C 1.3907 .
C3 O36' 1.35(3) .
C3 C4 1.44(4) .
C3 C2' 1.49(4) .
C4 H4A 0.9572 .
C4 H4B 0.9612 .
C4 H4C 0.9586 .
O35' C1' 1.23(4) .
O36' H36' 0.8196 .
N1' C2' 1.59(4) .
N1' H1A 1.2195 .
N1' H1C 0.9115 .
N1' H1'A 0.8888 .
N1' H1'B 0.8909 .
N1' H1'C 0.8882 .
C1' C2' 1.52(4) .
C2' H1B 1.2651 .
C2' H2' 0.9800 .
