#------------------------------------------------------------------------------
#$Date: 2018-11-30 05:34:13 +0200 (Fri, 30 Nov 2018) $
#$Revision: 212254 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/13/2021392.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021392
loop_
_publ_author_name
'Parbhakar, Swati'
'Kaushik, Reetam'
'Hussain, Firasat'
_publ_section_title
;
 Synthesis and characterization of self-assembled inorganic--organic
 hybrid arsenotungstates
;
_journal_coeditor_code           JR3013
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S2053229618014171
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
;
K2 {[Cu2 (H2 O) (C12 H8 N2)2 (C2 H3 O2)2]4 [Gd2 (H2 O)2 (C2 H3 O2)2 
(As W11 O39)2]}, 22H2 O1
;
_chemical_formula_moiety         'C116 H92 As2 Cu8 Gd2 K2 N16 O110 W22, 16(O)'
_chemical_formula_sum            'C116 H92 As2 Cu8 Gd2 K2 N16 O126 W22'
_chemical_formula_weight         8821.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-05-09
_audit_creation_method
;
OLEX2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.131(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.5038(7)
_cell_length_b                   14.1439(4)
_cell_length_c                   48.2029(12)
_cell_measurement_reflns_used    19211
_cell_measurement_temperature    190(20)
_cell_measurement_theta_max      28.3750
_cell_measurement_theta_min      3.1490
_cell_volume                     19764.2(9)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      190(20)
_diffrn_detector_area_resol_mean 15.9853
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -85.00    5.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0952  -57.0000  120.0000 90

#__ type_ start__ end____ width___ exp.time_
  2 omega  -54.00   34.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0952   91.0000   65.2166 88

#__ type_ start__ end____ width___ exp.time_
  3 omega  -71.00    5.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0952  -57.0000    0.0000 76

#__ type_ start__ end____ width___ exp.time_
  4 omega  -36.00   53.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0952   57.0000  -90.0000 89

#__ type_ start__ end____ width___ exp.time_
  5 omega  -21.00   62.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3140  -99.0000    0.0000 83

#__ type_ start__ end____ width___ exp.time_
  6 omega  -42.00   49.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3140  -77.0000 -180.0000 91

#__ type_ start__ end____ width___ exp.time_
  7 omega   -9.00   90.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3140   77.0000  -60.0000 99

#__ type_ start__ end____ width___ exp.time_
  8 omega   -4.00   66.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3140   38.0000  -90.0000 70
;
_diffrn_measurement_device_type  'Agulent Xcalibur Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0126285000
_diffrn_orient_matrix_UB_12      0.0314381000
_diffrn_orient_matrix_UB_13      0.0110609000
_diffrn_orient_matrix_UB_21      0.0051302500
_diffrn_orient_matrix_UB_22      -0.0377561500
_diffrn_orient_matrix_UB_23      0.0102096500
_diffrn_orient_matrix_UB_31      0.0203175000
_diffrn_orient_matrix_UB_32      -0.0101340000
_diffrn_orient_matrix_UB_33      -0.0036363000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            123422
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         3.065
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    14.725
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.965
_exptl_crystal_description       block
_exptl_crystal_F_000             16000
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.977
_refine_diff_density_min         -1.847
_refine_diff_density_rms         0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         18730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0228P)²+986.8466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1003
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15124
_reflns_number_total             18730
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jr3013sup1.cif
_cod_data_source_block           fhsp21c
_cod_database_code               2021392
_publcif_datablock.id            {3295d2d5-87ac-415a-a35d-89fdd9060950}
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'Cu Gd As W o C N Na K'
_chemical_oxdiff_usercomment     22-11-2016
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_exptl_absorpt_special_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: K1(0.66667) K2(0.33333)
3.a Secondary CH2 refined with riding coordinates:
 C54(H54A,H54B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C25(H25),
  C26(H26), C27(H27), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
 C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46)
3.c Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C56(H56A,H56B,H56C), C58(H58A,H58B,
 H58C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.2858(4) 0.3884(10) 0.1072(3) 0.023(3) Uiso 1 1 d . . .
H1 H 0.264117 0.395093 0.116998 0.028 Uiso 1 1 calc R . .
C2 C 0.2710(5) 0.3752(11) 0.0773(3) 0.029(3) Uiso 1 1 d . . .
H2 H 0.239600 0.373320 0.067221 0.035 Uiso 1 1 calc R . .
C3 C 0.3021(5) 0.3648(11) 0.0624(3) 0.033(3) Uiso 1 1 d . . .
H3 H 0.291659 0.355373 0.042326 0.039 Uiso 1 1 calc R . .
C4 C 0.3496(5) 0.3681(11) 0.0771(3) 0.027(3) Uiso 1 1 d . . .
C5 C 0.3848(5) 0.3583(12) 0.0640(3) 0.040(4) Uiso 1 1 d . . .
H5 H 0.377094 0.353217 0.043833 0.048 Uiso 1 1 calc R . .
C6 C 0.4295(5) 0.3561(12) 0.0805(3) 0.039(4) Uiso 1 1 d . . .
H6 H 0.452146 0.346746 0.071506 0.047 Uiso 1 1 calc R . .
C7 C 0.4427(4) 0.3677(11) 0.1111(3) 0.026(3) Uiso 1 1 d . . .
C8 C 0.4892(5) 0.3639(11) 0.1299(3) 0.031(3) Uiso 1 1 d . . .
H8 H 0.512882 0.351858 0.122110 0.037 Uiso 1 1 calc R . .
C9 C 0.4991(5) 0.3773(12) 0.1587(3) 0.038(4) Uiso 1 1 d . . .
H9 H 0.529422 0.375050 0.170888 0.045 Uiso 1 1 calc R . .
C10 C 0.4621(5) 0.3951(11) 0.1702(3) 0.030(3) Uiso 1 1 d . . .
H10 H 0.468907 0.406531 0.190047 0.036 Uiso 1 1 calc R . .
C11 C 0.4094(4) 0.3824(11) 0.1248(3) 0.027(3) Uiso 1 1 d . . .
C12 C 0.3617(4) 0.3820(9) 0.1072(2) 0.017(3) Uiso 1 1 d . . .
C13 C 0.3330(5) 0.1618(11) 0.1239(3) 0.033(3) Uiso 1 1 d . . .
H13 H 0.304991 0.173831 0.127098 0.040 Uiso 1 1 calc R . .
C14 C 0.3326(5) 0.1355(12) 0.0967(3) 0.039(4) Uiso 1 1 d . . .
H14 H 0.304864 0.130808 0.081609 0.047 Uiso 1 1 calc R . .
C15 C 0.3736(6) 0.1160(13) 0.0916(4) 0.048(4) Uiso 1 1 d . . .
H15 H 0.373801 0.099153 0.072942 0.058 Uiso 1 1 calc R . .
C16 C 0.4145(5) 0.1214(12) 0.1142(3) 0.039(4) Uiso 1 1 d . . .
C17 C 0.4605(6) 0.1049(14) 0.1119(4) 0.056(5) Uiso 1 1 d . . .
H17 H 0.463660 0.090424 0.093760 0.067 Uiso 1 1 calc R . .
C18 C 0.4986(7) 0.1102(15) 0.1355(4) 0.061(5) Uiso 1 1 d . . .
H18 H 0.527042 0.095958 0.133270 0.073 Uiso 1 1 calc R . .
C19 C 0.4972(5) 0.1365(13) 0.1636(3) 0.041(4) Uiso 1 1 d . . .
C20 C 0.5350(6) 0.1441(14) 0.1885(4) 0.053(5) Uiso 1 1 d . . .
H20 H 0.564408 0.129555 0.187818 0.064 Uiso 1 1 calc R . .
C21 C 0.5288(6) 0.1729(14) 0.2139(4) 0.050(5) Uiso 1 1 d . . .
H21 H 0.553978 0.178314 0.230685 0.060 Uiso 1 1 calc R . .
C22 C 0.4848(5) 0.1944(13) 0.2148(4) 0.042(4) Uiso 1 1 d . . .
H22 H 0.481206 0.214064 0.232425 0.051 Uiso 1 1 calc R . .
C23 C 0.4529(5) 0.1573(12) 0.1659(3) 0.035(4) Uiso 1 1 d . . .
C24 C 0.4122(5) 0.1491(11) 0.1413(3) 0.030(3) Uiso 1 1 d . . .
C25 C 0.1019(4) 1.1980(10) 0.1276(3) 0.020(3) Uiso 1 1 d . . .
H25 H 0.124680 1.205602 0.118693 0.025 Uiso 1 1 calc R . .
C26 C 0.1140(5) 1.2046(10) 0.1580(3) 0.026(3) Uiso 1 1 d . . .
H26 H 0.144277 1.218279 0.169002 0.032 Uiso 1 1 calc R . .
C27 C 0.0813(4) 1.1908(11) 0.1715(3) 0.028(3) Uiso 1 1 d . . .
H27 H 0.088939 1.194672 0.191658 0.033 Uiso 1 1 calc R . .
C28 C 0.0357(4) 1.1706(11) 0.1542(3) 0.027(3) Uiso 1 1 d . . .
C29 C -0.0018(5) 1.1577(12) 0.1665(3) 0.038(4) Uiso 1 1 d . . .
H29 H 0.004148 1.159768 0.186635 0.046 Uiso 1 1 calc R . .
C30 C -0.0451(5) 1.1426(12) 0.1488(3) 0.039(4) Uiso 1 1 d . . .
H30 H -0.068627 1.134862 0.157104 0.047 Uiso 1 1 calc R . .
C31 C -0.0561(5) 1.1382(11) 0.1175(3) 0.028(3) Uiso 1 1 d . . .
C32 C -0.1007(5) 1.1262(11) 0.0977(3) 0.035(4) Uiso 1 1 d . . .
H32 H -0.126080 1.120717 0.104409 0.042 Uiso 1 1 calc R . .
C33 C -0.1059(5) 1.1229(12) 0.0686(3) 0.036(4) Uiso 1 1 d . . .
H33 H -0.135097 1.113574 0.055317 0.043 Uiso 1 1 calc R . .
C34 C -0.0686(4) 1.1330(10) 0.0584(3) 0.028(3) Uiso 1 1 d . . .
H34 H -0.073342 1.129195 0.038467 0.033 Uiso 1 1 calc R . .
C35 C -0.0202(4) 1.1504(10) 0.1059(3) 0.024(3) Uiso 1 1 d . . .
C36 C 0.0262(4) 1.1690(10) 0.1247(3) 0.019(3) Uiso 1 1 d . . .
C37 C 0.0602(5) 1.4131(10) 0.1160(3) 0.027(3) Uiso 1 1 d . . .
H37 H 0.088491 1.419883 0.112734 0.033 Uiso 1 1 calc R . .
C38 C 0.0585(5) 1.4200(11) 0.1451(3) 0.031(3) Uiso 1 1 d . . .
H38 H 0.085083 1.433372 0.160360 0.038 Uiso 1 1 calc R . .
C39 C 0.0183(5) 1.4073(11) 0.1503(3) 0.034(4) Uiso 1 1 d . . .
H39 H 0.017253 1.408210 0.169388 0.041 Uiso 1 1 calc R . .
C40 C -0.0231(4) 1.3923(11) 0.1266(3) 0.027(3) Uiso 1 1 d . . .
C41 C -0.0684(5) 1.3815(11) 0.1294(3) 0.034(3) Uiso 1 1 d . . .
H41 H -0.071971 1.379822 0.147837 0.041 Uiso 1 1 calc R . .
C42 C -0.1051(5) 1.3739(11) 0.1061(3) 0.032(3) Uiso 1 1 d . . .
H42 H -0.134074 1.369524 0.108520 0.039 Uiso 1 1 calc R . .
C43 C -0.1013(5) 1.3723(11) 0.0770(3) 0.029(3) Uiso 1 1 d . . .
C44 C -0.1381(5) 1.3607(11) 0.0513(3) 0.030(3) Uiso 1 1 d . . .
H44 H -0.167863 1.351838 0.052160 0.036 Uiso 1 1 calc R . .
C45 C -0.1304(5) 1.3622(11) 0.0248(3) 0.034(3) Uiso 1 1 d . . .
H45 H -0.154876 1.361026 0.007537 0.040 Uiso 1 1 calc R . .
C46 C -0.0853(4) 1.3657(10) 0.0243(3) 0.026(3) Uiso 1 1 d . . .
H46 H -0.080068 1.362155 0.006326 0.031 Uiso 1 1 calc R . .
C47 C -0.0575(4) 1.3777(10) 0.0737(3) 0.022(3) Uiso 1 1 d . . .
C48 C -0.0181(4) 1.3892(10) 0.0989(3) 0.019(3) Uiso 1 1 d . . .
C49 C 0.1060(4) 1.2822(11) 0.0626(3) 0.025(3) Uiso 1 1 d . . .
C50 C 0.1569(5) 1.2932(13) 0.0661(3) 0.042(4) Uiso 1 1 d . . .
H50A H 0.171712 1.232562 0.069801 0.062 Uiso 1 1 calc GR . .
H50B H 0.170855 1.334916 0.082100 0.062 Uiso 1 1 calc GR . .
H50C H 0.160428 1.319214 0.048469 0.062 Uiso 1 1 calc GR . .
C51 C 0.0016(4) 1.2173(9) 0.0073(2) 0.015(3) Uiso 1 1 d . . .
C52 C -0.0068(5) 1.1911(12) -0.0232(3) 0.038(4) Uiso 1 1 d . . .
H52A H -0.003116 1.124066 -0.024584 0.058 Uiso 1 1 calc GR . .
H52B H 0.014756 1.223380 -0.030707 0.058 Uiso 1 1 calc GR . .
H52C H -0.037680 1.208712 -0.034347 0.058 Uiso 1 1 calc GR . .
C53 C 0.2907(4) 0.3022(10) 0.1780(3) 0.024(3) Uiso 1 1 d . . .
C54 C 0.2431(5) 0.2936(11) 0.1808(3) 0.030(3) Uiso 1 1 d . . .
H54A H 0.218212 0.294682 0.162445 0.036 Uiso 1 1 calc R . .
H54B H 0.237002 0.335337 0.195143 0.036 Uiso 1 1 calc R . .
C55 C 0.4032(5) 0.3738(13) 0.2260(3) 0.040(4) Uiso 1 1 d . . .
C56 C 0.4195(10) 0.414(2) 0.2561(6) 0.129(11) Uiso 1 1 d . . .
H56A H 0.425382 0.480251 0.255113 0.194 Uiso 1 1 calc GR . .
H56B H 0.447293 0.382425 0.267182 0.194 Uiso 1 1 calc GR . .
H56C H 0.396140 0.404710 0.265390 0.194 Uiso 1 1 calc GR . .
C57 C 0.2416(4) 0.5854(10) 0.2410(3) 0.020(3) Uiso 1 1 d . . .
C58 C 0.2510(5) 0.5131(12) 0.2198(3) 0.039(4) Uiso 1 1 d . . .
H58A H 0.263820 0.456714 0.230343 0.059 Uiso 1 1 calc GR . .
H58B H 0.272454 0.539227 0.210958 0.059 Uiso 1 1 calc GR . .
H58C H 0.222663 0.497965 0.204960 0.059 Uiso 1 1 calc GR . .
As1 As 0.20447(3) 0.79665(8) 0.12498(2) 0.0069(2) Uiso 1 1 d . . .
Cu1 Cu 0.36109(5) 0.41223(12) 0.16475(3) 0.0223(4) Uani 1 1 d . . .
Cu2 Cu 0.38088(5) 0.21146(13) 0.18734(4) 0.0265(4) Uani 1 1 d . . .
Cu3 Cu 0.03308(5) 1.16401(12) 0.06775(3) 0.0187(3) Uani 1 1 d . . .
Cu4 Cu 0.01738(5) 1.36939(12) 0.05206(3) 0.0194(3) Uani 1 1 d . . .
Gd1 Gd 0.27088(2) 0.79110(4) 0.21485(2) 0.01296(13) Uani 1 1 d . . .
K1 K 0.21958(12) 0.4292(3) 0.29370(8) 0.0131(8) Uiso 0.6667 1 d . . .
K2 K 0.1494(2) 1.0655(5) 0.03776(14) 0.0082(14) Uiso 0.3333 1 d . . .
N1 N 0.3307(3) 0.3918(8) 0.1223(2) 0.023(2) Uiso 1 1 d . . .
N2 N 0.4188(4) 0.3961(8) 0.1537(2) 0.024(3) Uiso 1 1 d . . .
N3 N 0.4475(4) 0.1877(10) 0.1914(3) 0.036(3) Uiso 1 1 d . . .
N4 N 0.3720(4) 0.1712(9) 0.1464(2) 0.026(3) Uiso 1 1 d . . .
N5 N 0.0589(3) 1.1812(8) 0.1111(2) 0.019(2) Uiso 1 1 d . . .
N6 N -0.0256(3) 1.1482(8) 0.0764(2) 0.023(2) Uiso 1 1 d . . .
N7 N 0.0233(3) 1.3974(8) 0.0937(2) 0.020(2) Uiso 1 1 d . . .
N8 N -0.0489(3) 1.3738(8) 0.0483(2) 0.020(2) Uiso 1 1 d . . .
O1 O 0.2640(3) 0.5750(6) 0.05761(17) 0.0203(19) Uiso 1 1 d . . .
O2 O 0.1118(3) 0.8081(7) 0.01183(18) 0.023(2) Uiso 1 1 d . . .
O3 O 0.2865(3) 0.9605(6) 0.05721(17) 0.0195(19) Uiso 1 1 d . . .
O4 O 0.1975(3) 0.8818(6) 0.04340(17) 0.0184(19) Uiso 1 1 d . . .
O5 O 0.1860(2) 0.6950(6) 0.04424(16) 0.0128(17) Uiso 1 1 d . . .
O6 O 0.2695(3) 0.7712(6) 0.06476(17) 0.0176(18) Uiso 1 1 d . . .
O7 O 0.2841(3) 0.6632(6) 0.11240(16) 0.0151(18) Uiso 1 1 d . . .
O8 O 0.2033(3) 0.5868(6) 0.09148(16) 0.0151(18) Uiso 1 1 d . . .
O9 O 0.1174(3) 0.7202(6) 0.06561(16) 0.0139(17) Uiso 1 1 d . . .
O10 O 0.1278(3) 0.9004(6) 0.06551(17) 0.0170(18) Uiso 1 1 d . . .
O11 O 0.2260(3) 0.9919(6) 0.09033(16) 0.0148(17) Uiso 1 1 d . . .
O12 O 0.2965(3) 0.8819(6) 0.11194(16) 0.0152(18) Uiso 1 1 d . . .
O13 O 0.2099(2) 0.7919(6) 0.09140(15) 0.0102(16) Uiso 1 1 d . . .
O14 O 0.3440(3) 0.5668(6) 0.16013(17) 0.0190(19) Uiso 1 1 d . . .
O15 O 0.1883(3) 0.4298(6) 0.12443(17) 0.0181(19) Uiso 1 1 d . . .
O16 O 0.0364(3) 0.6530(6) 0.07587(17) 0.0175(18) Uiso 1 1 d . . .
O17 O 0.0544(3) 1.0059(6) 0.07538(17) 0.0183(19) Uiso 1 1 d . . .
O18 O 0.2273(3) 1.1619(6) 0.12113(17) 0.0181(18) Uiso 1 1 d . . .
O19 O 0.3645(3) 0.9588(6) 0.16001(17) 0.0188(19) Uiso 1 1 d . . .
O20 O 0.2458(3) 0.5857(6) 0.14771(17) 0.0166(18) Uiso 1 1 d . . .
O21 O 0.1227(2) 0.5702(6) 0.09960(16) 0.0117(17) Uiso 1 1 d . . .
O22 O 0.0847(2) 0.8231(6) 0.09796(16) 0.0119(17) Uiso 1 1 d . . .
O23 O 0.1485(3) 1.0504(6) 0.09834(16) 0.0151(17) Uiso 1 1 d . . .
O24 O 0.2679(3) 0.9893(6) 0.14624(16) 0.0164(18) Uiso 1 1 d . . .
O25 O 0.3400(2) 0.7679(6) 0.15592(16) 0.0119(17) Uiso 1 1 d . . .
O26 O 0.2553(2) 0.7872(6) 0.15077(15) 0.0111(16) Uiso 1 1 d . . .
O27 O 0.1686(3) 0.7104(6) 0.12766(16) 0.0143(17) Uiso 1 1 d . . .
O28 O 0.1786(2) 0.9000(6) 0.12721(16) 0.0117(17) Uiso 1 1 d . . .
O29 O 0.3053(3) 0.6738(6) 0.19342(17) 0.0163(18) Uiso 1 1 d . . .
O30 O 0.1618(3) 0.5680(6) 0.15700(17) 0.0170(18) Uiso 1 1 d . . .
O31 O 0.0903(3) 0.6779(6) 0.13383(16) 0.0146(18) Uiso 1 1 d . . .
O32 O 0.1068(3) 0.9749(6) 0.13336(16) 0.0139(17) Uiso 1 1 d . . .
O33 O 0.1894(3) 1.0527(6) 0.15590(16) 0.0163(18) Uiso 1 1 d . . .
O34 O 0.3148(3) 0.8855(6) 0.19282(16) 0.0161(18) Uiso 1 1 d . . .
O35 O 0.1327(2) 0.8241(6) 0.16664(16) 0.0126(17) Uiso 1 1 d . . .
O36 O 0.2155(3) 0.9029(6) 0.19043(16) 0.0152(18) Uiso 1 1 d . . .
O37 O 0.2030(3) 0.7106(6) 0.19110(16) 0.0152(18) Uiso 1 1 d . . .
O38 O 0.1398(3) 0.9998(7) 0.19513(18) 0.022(2) Uiso 1 1 d . . .
O39 O 0.1188(3) 0.6549(7) 0.19540(17) 0.0209(19) Uiso 1 1 d . . .
O40 O 0.3486(3) 0.7711(7) 0.24835(19) 0.028(2) Uiso 1 1 d . . .
O41 O 0.3048(3) 0.3838(7) 0.1743(2) 0.030(2) Uiso 1 1 d . . .
O42 O 0.3147(3) 0.2275(7) 0.18089(19) 0.027(2) Uiso 1 1 d . . .
O43 O 0.3962(3) 0.4326(8) 0.2054(2) 0.033(2) Uiso 1 1 d . . .
O44 O 0.3962(3) 0.2859(8) 0.2237(2) 0.036(2) Uiso 1 1 d . . .
O45 O 0.3775(3) 0.0761(8) 0.2099(2) 0.034(2) Uiso 1 1 d . . .
O46 O 0.0034(3) 1.1531(7) 0.0263(2) 0.030(2) Uiso 1 1 d . . .
O47 O 0.0069(3) 1.3037(7) 0.01430(18) 0.024(2) Uiso 1 1 d . . .
O48 O 0.0901(3) 1.2007(7) 0.06119(18) 0.023(2) Uiso 1 1 d . . .
O49 O 0.0838(3) 1.3577(7) 0.06145(19) 0.029(2) Uiso 1 1 d . . .
O50 O 0.0202(3) 1.5065(8) 0.0309(2) 0.043(3) Uiso 1 1 d . . .
O51 O 0.2118(3) 0.5673(6) 0.25312(17) 0.0175(18) Uiso 1 1 d . . .
O60 O 0.2940(4) 0.3566(9) 0.2755(2) 0.051(3) Uiso 1 1 d . . .
O53 O 0.250000 0.5089(12) 0.000000 0.042(4) Uiso 1 2 d S T P
O54 O 0.1774(4) 0.4092(10) 0.0086(3) 0.066(4) Uiso 1 1 d . . .
O55 O 0.4560(4) 0.5971(11) 0.2101(3) 0.066(4) Uiso 1 1 d . . .
O56 O 0.0608(7) 1.0106(17) 0.0056(5) 0.142(8) Uiso 1 1 d . . .
O57 O 0.3334(4) 0.2031(10) 0.2535(3) 0.064(4) Uiso 1 1 d . . .
O58 O 0.1230(3) 0.5164(8) 0.0371(2) 0.041(3) Uiso 1 1 d . . .
O59 O 0.4138(5) 0.7653(12) 0.2125(3) 0.080(4) Uiso 1 1 d . . .
O52 O 0.2647(3) 0.6607(6) 0.24620(16) 0.0147(17) Uiso 1 1 d . . .
W1 W 0.24198(2) 0.65823(4) 0.07560(2) 0.01242(11) Uani 1 1 d . . .
W2 W 0.14882(2) 0.80162(4) 0.04626(2) 0.01327(11) Uani 1 1 d . . .
W3 W 0.25671(2) 0.89631(4) 0.07489(2) 0.01261(11) Uani 1 1 d . . .
W4 W 0.30355(2) 0.65509(4) 0.15660(2) 0.01154(10) Uani 1 1 d . . .
W5 W 0.18532(2) 0.54976(4) 0.12534(2) 0.01255(11) Uani 1 1 d . . .
W6 W 0.09119(2) 0.68787(4) 0.09543(2) 0.01235(11) Uani 1 1 d . . .
W7 W 0.10402(2) 0.94962(4) 0.09536(2) 0.01290(11) Uani 1 1 d . . .
W8 W 0.21144(2) 1.04653(4) 0.12272(2) 0.01250(10) Uani 1 1 d . . .
W9 W 0.31549(2) 0.89373(4) 0.15608(2) 0.01125(10) Uani 1 1 d . . .
W10 W 0.16043(2) 0.94565(4) 0.16979(2) 0.01275(11) Uani 1 1 d . . .
W11 W 0.14485(2) 0.68943(4) 0.17006(2) 0.01261(11) Uani 1 1 d . . .
O0AA O 0.250000 0.7198(18) 0.000000 0.092(7) Uiso 1 2 d S T P
O1AA O 0.1211(5) 1.4495(13) 0.2163(4) 0.095(5) Uiso 1 1 d . . .
O2AA O 0.5456(6) 0.5373(14) 0.2382(4) 0.104(6) Uiso 1 1 d . . .
O3AA O 0.3654(7) 0.5843(18) 0.2504(5) 0.145(8) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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'
K K 0.2009 0.2494 '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'
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
N1 C1 C2 121.2(12) . .
C3 C2 C1 120.6(13) . .
C2 C3 C4 120.6(13) . .
C3 C4 C5 125.5(13) . .
C12 C4 C3 115.4(12) . .
C12 C4 C5 119.1(12) . .
C6 C5 C4 120.7(15) . .
C5 C6 C7 121.2(15) . .
C6 C7 C8 124.3(13) . .
C11 C7 C6 120.0(12) . .
C11 C7 C8 115.7(12) . .
C9 C8 C7 120.9(14) . .
C8 C9 C10 118.5(14) . .
N2 C10 C9 122.4(13) . .
C7 C11 C12 118.3(12) . .
N2 C11 C7 124.1(12) . .
N2 C11 C12 117.6(11) . .
C4 C12 C11 120.5(11) . .
N1 C12 C4 124.3(11) . .
N1 C12 C11 115.1(11) . .
N4 C13 C14 123.1(14) . .
C13 C14 C15 119.4(15) . .
C14 C15 C16 119.7(16) . .
C15 C16 C17 125.6(16) . .
C15 C16 C24 117.7(15) . .
C24 C16 C17 116.7(14) . .
C18 C17 C16 121.2(18) . .
C17 C18 C19 123.2(18) . .
C18 C19 C23 116.2(15) . .
C20 C19 C18 125.7(16) . .
C20 C19 C23 118.1(15) . .
C21 C20 C19 119.4(17) . .
C20 C21 C22 120.2(17) . .
N3 C22 C21 122.3(16) . .
C19 C23 C24 121.2(14) . .
N3 C23 C19 121.5(13) . .
N3 C23 C24 117.2(13) . .
C16 C24 C23 121.4(13) . .
N4 C24 C16 123.2(13) . .
N4 C24 C23 115.4(12) . .
N5 C25 C26 122.0(12) . .
C27 C26 C25 119.6(13) . .
C26 C27 C28 118.9(13) . .
C27 C28 C29 122.9(13) . .
C36 C28 C27 118.0(12) . .
C36 C28 C29 119.0(12) . .
C30 C29 C28 120.2(14) . .
C29 C30 C31 122.1(14) . .
C32 C31 C30 125.1(13) . .
C35 C31 C30 117.4(12) . .
C35 C31 C32 117.5(13) . .
C33 C32 C31 118.6(14) . .
C32 C33 C34 121.1(14) . .
N6 C34 C33 122.3(13) . .
C31 C35 C36 120.7(12) . .
N6 C35 C31 123.7(12) . .
N6 C35 C36 115.6(11) . .
C28 C36 C35 120.5(11) . .
C28 C36 N5 123.5(11) . .
N5 C36 C35 115.9(11) . .
N7 C37 C38 122.4(13) . .
C39 C38 C37 119.6(13) . .
C38 C39 C40 120.1(14) . .
C39 C40 C41 125.2(13) . .
C48 C40 C39 116.1(12) . .
C48 C40 C41 118.7(12) . .
C42 C41 C40 121.0(14) . .
C41 C42 C43 121.8(14) . .
C44 C43 C42 125.4(13) . .
C47 C43 C42 118.5(12) . .
C47 C43 C44 116.0(12) . .
C45 C44 C43 120.1(13) . .
C44 C45 C46 118.5(13) . .
N8 C46 C45 123.5(13) . .
C43 C47 C48 119.5(12) . .
N8 C47 C43 124.8(11) . .
N8 C47 C48 115.6(11) . .
C40 C48 C47 120.4(11) . .
N7 C48 C40 123.7(11) . .
N7 C48 C47 115.8(11) . .
O48 C49 C50 118.0(13) . .
O48 C49 O49 126.1(12) . .
O49 C49 C50 115.8(13) . .
C49 C50 K2 85.5(9) . .
O46 C51 C52 119.8(13) . .
O47 C51 C52 118.8(12) . .
O47 C51 O46 121.4(11) . .
O41 C53 C54 118.0(12) . .
O41 C53 O42 124.5(12) . .
O42 C53 C54 117.4(13) . .
C53 C54 K1 83.4(8) . 7
O43 C55 C56 116.1(19) . .
O43 C55 O44 126.8(15) . .
O44 C55 C56 117.1(18) . .
C58 C57 Gd1 174.3(10) . 7_565
O51 C57 C58 119.2(12) . .
O51 C57 Gd1 59.6(6) . 7_565
O51 C57 O52 121.5(12) . .
O52 C57 C58 119.3(11) . .
O52 C57 Gd1 62.1(6) . 7_565
O26 As1 O13 111.6(3) . .
O26 As1 O27 111.4(4) . .
O26 As1 O28 111.7(4) . .
O27 As1 O13 108.0(4) . .
O27 As1 O28 107.4(4) . .
O28 As1 O13 106.6(4) . .
N1 Cu1 Cu2 102.2(3) . .
N1 Cu1 N2 82.8(4) . .
N1 Cu1 O14 91.2(4) . .
N2 Cu1 Cu2 84.0(3) . .
N2 Cu1 O14 106.3(4) . .
O14 Cu1 Cu2 164.2(2) . .
O41 Cu1 Cu2 79.3(3) . .
O41 Cu1 N1 92.9(4) . .
O41 Cu1 N2 161.5(5) . .
O41 Cu1 O14 91.7(4) . .
O43 Cu1 Cu2 77.9(3) . .
O43 Cu1 N1 174.5(4) . .
O43 Cu1 N2 91.7(4) . .
O43 Cu1 O14 89.6(4) . .
O43 Cu1 O41 92.5(4) . .
Cu1 Cu2 K1 117.88(8) . 7
N3 Cu2 Cu1 105.9(4) . .
N3 Cu2 K1 136.0(4) . 7
N3 Cu2 O45 90.4(5) . .
N4 Cu2 Cu1 87.8(4) . .
N4 Cu2 K1 101.9(3) . 7
N4 Cu2 N3 82.6(5) . .
N4 Cu2 O45 103.1(4) . .
O42 Cu2 Cu1 75.8(3) . .
O42 Cu2 K1 42.8(3) . 7
O42 Cu2 N3 175.6(5) . .
O42 Cu2 N4 93.5(4) . .
O42 Cu2 O44 91.5(4) . .
O42 Cu2 O45 88.6(4) . .
O44 Cu2 Cu1 77.6(3) . .
O44 Cu2 K1 92.8(3) . 7
O44 Cu2 N3 92.8(5) . .
O44 Cu2 N4 162.9(5) . .
O44 Cu2 O45 93.4(4) . .
O45 Cu2 Cu1 161.6(3) . .
O45 Cu2 K1 45.8(2) . 7
N5 Cu3 Cu4 97.2(3) . .
N5 Cu3 O17 87.2(4) . .
N6 Cu3 Cu4 94.5(3) . .
N6 Cu3 N5 83.1(4) . .
N6 Cu3 O17 94.9(4) . .
O17 Cu3 Cu4 170.0(2) . .
O46 Cu3 Cu4 80.2(3) . .
O46 Cu3 N5 174.8(4) . .
O46 Cu3 N6 92.6(4) . .
O46 Cu3 O17 96.0(4) . .
O46 Cu3 O48 90.5(4) . .
O48 Cu3 Cu4 77.3(3) . .
O48 Cu3 N5 93.3(4) . .
O48 Cu3 N6 170.6(4) . .
O48 Cu3 O17 93.6(3) . .
N7 Cu4 Cu3 88.9(3) . .
N7 Cu4 O50 106.6(4) . .
N8 Cu4 Cu3 97.6(3) . .
N8 Cu4 N7 81.8(4) . .
N8 Cu4 O47 93.5(4) . .
N8 Cu4 O50 96.6(4) . .
O47 Cu4 Cu3 75.2(3) . .
O47 Cu4 N7 162.8(4) . .
O47 Cu4 O50 90.3(4) . .
O49 Cu4 Cu3 77.6(3) . .
O49 Cu4 N7 91.2(4) . .
O49 Cu4 N8 171.6(4) . .
O49 Cu4 O47 91.9(4) . .
O49 Cu4 O50 89.7(4) . .
O50 Cu4 Cu3 160.2(3) . .
C57 Gd1 K1 60.3(3) 7_565 7_565
O29 Gd1 C57 158.5(3) . 7_565
O29 Gd1 K1 126.3(2) . 7_565
O29 Gd1 O40 74.6(3) . .
O29 Gd1 O51 143.1(3) . 7_565
O29 Gd1 O52 149.5(3) . 7_565
O29 Gd1 O52 82.5(3) . .
O34 Gd1 C57 102.4(3) . 7_565
O34 Gd1 K1 47.6(2) . 7_565
O34 Gd1 O29 79.0(3) . .
O34 Gd1 O40 78.0(3) . .
O34 Gd1 O51 77.5(3) . 7_565
O34 Gd1 O52 150.8(3) . .
O34 Gd1 O52 127.8(3) . 7_565
O36 Gd1 C57 73.8(3) . 7_565
O36 Gd1 K1 49.1(2) . 7_565
O36 Gd1 O29 127.0(3) . .
O36 Gd1 O34 79.3(3) . .
O36 Gd1 O40 144.3(3) . .
O36 Gd1 O51 75.5(3) . 7_565
O36 Gd1 O52 129.9(3) . .
O36 Gd1 O52 77.5(3) . 7_565
O37 Gd1 C57 111.0(3) . 7_565
O37 Gd1 K1 121.0(2) . 7_565
O37 Gd1 O29 83.7(3) . .
O37 Gd1 O34 126.7(3) . .
O37 Gd1 O36 72.0(3) . .
O37 Gd1 O40 143.5(3) . .
O37 Gd1 O51 133.2(3) . 7_565
O37 Gd1 O52 88.6(3) . 7_565
O37 Gd1 O52 72.9(3) . .
O40 Gd1 C57 84.6(3) . 7_565
O40 Gd1 K1 95.5(2) . 7_565
O40 Gd1 O51 72.9(3) . 7_565
O40 Gd1 O52 95.4(3) . 7_565
O51 Gd1 C57 25.8(3) 7_565 7_565
O51 Gd1 K1 42.07(19) 7_565 7_565
O51 Gd1 O52 51.7(3) 7_565 7_565
O52 Gd1 C57 26.0(3) 7_565 7_565
O52 Gd1 C57 86.9(3) . 7_565
O52 Gd1 K1 146.9(2) . 7_565
O52 Gd1 K1 82.6(2) 7_565 7_565
O52 Gd1 O40 75.4(3) . .
O52 Gd1 O51 105.6(3) . 7_565
O52 Gd1 O52 67.0(3) . 7_565
C54 K1 W8 72.7(2) 7 7_565
C54 K1 W9 119.7(3) 7 7_565
O24 K1 C54 94.5(3) 7_565 7
O24 K1 O33 53.1(2) 7_565 7_565
O24 K1 O36 65.3(2) 7_565 7_565
O24 K1 W8 28.38(15) 7_565 7_565
O24 K1 W9 29.56(16) 7_565 7_565
O33 K1 C54 71.2(3) 7_565 7
O33 K1 W8 28.58(15) 7_565 7_565
O33 K1 W9 79.01(17) 7_565 7_565
O34 K1 C54 146.0(3) 7_565 7
O34 K1 O24 53.3(2) 7_565 7_565
O34 K1 O33 92.7(2) 7_565 7_565
O34 K1 O36 60.1(2) 7_565 7_565
O34 K1 O57 125.0(3) 7_565 7
O34 K1 W8 79.16(17) 7_565 7_565
O34 K1 W9 26.35(15) 7_565 7_565
O36 K1 C54 120.6(3) 7_565 7
O36 K1 O33 51.6(2) 7_565 7_565
O36 K1 W8 64.83(16) 7_565 7_565
O36 K1 W9 67.68(16) 7_565 7_565
O42 K1 C54 42.9(3) 7 7
O42 K1 O24 80.8(3) 7 7_565
O42 K1 O33 94.9(3) 7 7_565
O42 K1 O34 112.7(3) 7 7_565
O42 K1 O36 142.1(3) 7 7_565
O42 K1 O45 60.6(3) 7 7
O42 K1 O57 70.2(3) 7 7
O42 K1 W8 77.35(19) 7 7_565
O42 K1 W9 91.4(2) 7 7_565
O45 K1 C54 102.4(3) 7 7
O45 K1 O24 83.7(3) 7 7_565
O45 K1 O33 134.4(3) 7 7_565
O45 K1 O34 67.3(3) 7 7_565
O45 K1 O36 127.4(3) 7 7_565
O45 K1 O57 69.0(3) 7 7
O45 K1 W8 105.9(2) 7 7_565
O45 K1 W9 65.1(2) 7 7_565
O51 K1 C54 149.1(3) . 7
O51 K1 O24 111.8(3) . 7_565
O51 K1 O33 111.3(3) . 7_565
O51 K1 O34 64.3(2) . 7_565
O51 K1 O36 61.5(2) . 7_565
O51 K1 O42 153.6(3) . 7
O51 K1 O45 96.7(3) . 7
O51 K1 O60 86.4(3) . .
O51 K1 O57 89.8(3) . 7
O51 K1 W8 124.9(2) . 7_565
O51 K1 W9 90.3(2) . 7_565
O60 K1 C54 64.9(3) . 7
O60 K1 O24 123.5(3) . 7_565
O60 K1 O33 70.4(3) . 7_565
O60 K1 O34 138.7(3) . 7_565
O60 K1 O36 80.8(3) . 7_565
O60 K1 O42 106.3(3) . 7
O60 K1 O45 149.3(3) . 7
O60 K1 O57 80.5(4) . 7
O60 K1 W8 97.0(2) . 7_565
O60 K1 W9 145.6(3) . 7_565
O57 K1 C54 74.9(4) 7 7
O57 K1 O24 147.2(3) 7 7_565
O57 K1 O33 142.2(3) 7 7_565
O57 K1 O36 146.6(3) 7 7_565
O57 K1 W8 145.1(3) 7 7_565
O57 K1 W9 133.8(3) 7 7_565
W9 K1 W8 57.70(5) 7_565 7_565
C50 K2 W2 151.6(3) . .
C50 K2 W3 115.7(3) . .
C50 K2 W7 96.1(3) . .
C50 K2 W8 72.8(3) . .
O4 K2 C50 143.9(4) . .
O4 K2 O11 52.6(2) . .
O4 K2 O48 147.6(3) . .
O4 K2 W2 30.10(17) . .
O4 K2 W3 28.24(17) . .
O4 K2 W7 80.7(2) . .
O4 K2 W8 77.4(2) . .
O10 K2 C50 124.6(4) . .
O10 K2 O4 54.6(3) . .
O10 K2 O11 64.0(3) . .
O10 K2 O23 53.3(3) . .
O10 K2 O48 95.1(3) . .
O10 K2 W2 29.57(18) . .
O10 K2 W3 65.1(2) . .
O10 K2 W7 29.22(18) . .
O10 K2 W8 64.3(2) . .
O11 K2 C50 92.9(3) . .
O11 K2 O48 107.1(3) . .
O11 K2 W2 66.3(2) . .
O11 K2 W3 27.66(16) . .
O11 K2 W7 66.90(19) . .
O11 K2 W8 28.15(16) . .
O23 K2 C50 72.4(3) . .
O23 K2 O4 90.1(3) . .
O23 K2 O11 52.4(2) . .
O23 K2 O48 59.5(3) . .
O23 K2 W2 79.5(2) . .
O23 K2 W3 76.8(2) . .
O23 K2 W7 29.74(17) . .
O23 K2 W8 27.60(16) . .
O48 K2 C50 41.9(3) . .
O48 K2 W2 123.6(3) . .
O48 K2 W3 134.4(3) . .
O48 K2 W7 67.3(2) . .
O48 K2 W8 79.0(2) . .
O56 K2 C50 114.3(6) . .
O56 K2 O4 100.0(6) . .
O56 K2 O10 73.0(5) . .
O56 K2 O11 136.9(6) . .
O56 K2 O23 103.1(5) . .
O56 K2 O48 78.3(5) . .
O56 K2 W2 75.3(5) . .
O56 K2 W3 127.0(6) . .
O56 K2 W7 77.1(5) . .
O56 K2 W8 129.0(5) . .
W2 K2 W3 52.24(9) . .
W2 K2 W7 58.75(11) . .
W2 K2 W8 80.59(13) . .
W7 K2 W3 81.37(13) . .
W7 K2 W8 52.03(9) . .
W8 K2 W3 55.54(9) . .
C1 N1 C12 118.0(11) . .
C1 N1 Cu1 129.4(9) . .
C12 N1 Cu1 112.7(8) . .
C10 N2 C11 118.4(12) . .
C10 N2 Cu1 129.9(9) . .
C11 N2 Cu1 111.7(8) . .
C22 N3 C23 118.5(13) . .
C22 N3 Cu2 129.9(11) . .
C23 N3 Cu2 111.6(9) . .
C13 N4 C24 116.8(12) . .
C13 N4 Cu2 130.0(10) . .
C24 N4 Cu2 113.2(9) . .
C25 N5 C36 117.8(10) . .
C25 N5 Cu3 129.9(8) . .
C36 N5 Cu3 112.3(8) . .
C34 N6 C35 116.7(11) . .
C34 N6 Cu3 130.4(9) . .
C35 N6 Cu3 112.9(8) . .
C37 N7 C48 118.0(11) . .
C37 N7 Cu4 130.1(9) . .
C48 N7 Cu4 111.5(8) . .
C46 N8 Cu4 129.1(9) . .
C47 N8 C46 116.8(11) . .
C47 N8 Cu4 113.9(8) . .
W2 O4 K2 98.9(3) . .
W2 O4 W3 123.5(4) . .
W3 O4 K2 106.8(4) . .
W2 O5 W1 123.9(4) . .
W3 O6 W1 123.5(4) . .
W1 O7 W4 154.0(4) . .
W1 O8 W5 149.1(4) . .
W6 O9 W2 154.5(5) . .
W2 O10 K2 102.1(3) . .
W2 O10 W7 153.2(5) . .
W7 O10 K2 104.3(4) . .
W3 O11 K2 105.0(3) . .
W8 O11 K2 103.2(3) . .
W8 O11 W3 149.8(5) . .
W3 O12 W9 154.1(4) . .
As1 O13 W1 121.2(4) . .
As1 O13 W2 126.3(4) . .
As1 O13 W3 123.5(4) . .
W1 O13 W2 92.1(3) . .
W3 O13 W1 92.2(2) . .
W3 O13 W2 92.2(3) . .
W4 O14 Cu1 148.4(5) . .
W7 O17 Cu3 133.6(4) . .
W5 O20 W4 156.4(5) . .
W6 O21 W5 124.1(4) . .
W7 O22 W6 152.8(4) . .
W7 O23 K2 101.7(3) . .
W8 O23 K2 107.1(3) . .
W8 O23 W7 124.6(4) . .
W8 O24 K1 103.1(3) . 7_565
W8 O24 W9 155.1(5) . .
W9 O24 K1 99.8(3) . 7_565
W9 O25 W4 122.0(4) . .
As1 O26 W4 124.0(4) . .
As1 O26 W9 123.4(4) . .
W9 O26 W4 93.4(3) . .
As1 O27 W5 123.2(4) . .
As1 O27 W6 125.5(4) . .
As1 O27 W11 122.5(4) . .
W5 O27 W6 91.5(3) . .
W5 O27 W11 92.8(3) . .
W11 O27 W6 92.2(3) . .
As1 O28 W7 125.4(4) . .
As1 O28 W8 122.8(4) . .
As1 O28 W10 122.2(4) . .
W8 O28 W7 91.7(3) . .
W8 O28 W10 93.5(3) . .
W10 O28 W7 92.4(3) . .
W4 O29 Gd1 131.3(4) . .
W5 O30 W11 125.7(4) . .
W6 O31 W11 126.3(4) . .
W7 O32 W10 126.4(4) . .
W8 O33 K1 101.3(3) . 7_565
W8 O33 W10 123.9(4) . .
W10 O33 K1 100.7(3) . 7_565
Gd1 O34 K1 96.4(3) . 7_565
W9 O34 Gd1 131.8(4) . .
W9 O34 K1 105.9(4) . 7_565
W10 O35 W11 144.4(4) . .
Gd1 O36 K1 95.2(2) . 7_565
W10 O36 Gd1 157.1(5) . .
W10 O36 K1 107.7(4) . 7_565
W11 O37 Gd1 160.5(5) . .
C53 O41 Cu1 125.8(9) . .
C53 O42 Cu2 130.1(9) . .
C53 O42 K1 114.6(8) . 7
Cu2 O42 K1 109.6(4) . 7
C55 O43 Cu1 127.0(11) . .
C55 O44 Cu2 126.3(10) . .
Cu2 O45 K1 101.2(4) . 7
C51 O46 Cu3 126.0(9) . .
C51 O47 Cu4 132.0(8) . .
C49 O48 Cu3 126.5(9) . .
C49 O48 K2 109.3(8) . .
Cu3 O48 K2 123.7(4) . .
C49 O49 Cu4 126.2(9) . .
C57 O51 Gd1 94.7(8) . 7_565
C57 O51 K1 124.8(8) . .
Gd1 O51 K1 100.3(3) 7_565 .
C57 O52 Gd1 92.0(7) . 7_565
C57 O52 Gd1 131.7(7) . .
Gd1 O52 Gd1 113.0(3) . 7_565
O1 W1 O5 100.1(3) . .
O1 W1 O6 99.1(4) . .
O1 W1 O7 104.3(4) . .
O1 W1 O8 103.3(4) . .
O1 W1 O13 167.9(3) . .
O5 W1 O13 71.9(3) . .
O6 W1 O5 85.4(3) . .
O6 W1 O13 71.7(3) . .
O7 W1 O5 155.5(3) . .
O7 W1 O6 89.8(3) . .
O7 W1 O8 88.1(3) . .
O7 W1 O13 83.8(3) . .
O8 W1 O5 87.2(3) . .
O8 W1 O6 157.4(3) . .
O8 W1 O13 85.6(3) . .
O2 W2 K2 82.2(3) . .
O2 W2 O4 101.2(4) . .
O2 W2 O5 102.6(4) . .
O2 W2 O9 103.1(4) . .
O2 W2 O10 102.5(4) . .
O2 W2 O13 171.4(3) . .
O4 W2 K2 51.0(3) . .
O4 W2 O5 88.7(3) . .
O4 W2 O9 155.7(3) . .
O4 W2 O13 72.3(3) . .
O5 W2 K2 139.2(3) . .
O5 W2 O9 86.8(3) . .
O5 W2 O13 72.1(3) . .
O9 W2 K2 132.1(3) . .
O9 W2 O13 83.6(3) . .
O10 W2 K2 48.3(3) . .
O10 W2 O4 89.2(4) . .
O10 W2 O5 154.7(3) . .
O10 W2 O9 84.8(3) . .
O10 W2 O13 83.3(3) . .
O13 W2 K2 97.4(2) . .
O3 W3 K2 86.9(3) . .
O3 W3 O4 100.1(4) . .
O3 W3 O6 100.6(4) . .
O3 W3 O11 102.8(4) . .
O3 W3 O12 104.8(4) . .
O3 W3 O13 169.5(3) . .
O4 W3 K2 45.0(3) . .
O4 W3 O13 71.9(3) . .
O6 W3 K2 130.1(3) . .
O6 W3 O4 85.3(3) . .
O6 W3 O11 156.2(3) . .
O6 W3 O13 72.5(3) . .
O11 W3 K2 47.4(2) . .
O11 W3 O4 86.0(3) . .
O11 W3 O13 83.7(3) . .
O12 W3 K2 134.8(3) . .
O12 W3 O4 155.1(3) . .
O12 W3 O6 91.1(4) . .
O12 W3 O11 87.5(3) . .
O12 W3 O13 83.5(3) . .
O13 W3 K2 91.7(2) . .
O7 W4 O26 82.0(3) . .
O14 W4 O7 96.4(3) . .
O14 W4 O20 103.2(4) . .
O14 W4 O25 101.5(4) . .
O14 W4 O26 173.0(3) . .
O14 W4 O29 102.1(4) . .
O20 W4 O7 81.2(3) . .
O20 W4 O25 153.1(3) . .
O20 W4 O26 83.3(3) . .
O25 W4 O7 85.3(3) . .
O25 W4 O26 71.7(3) . .
O29 W4 O7 161.3(3) . .
O29 W4 O20 92.2(3) . .
O29 W4 O25 93.2(3) . .
O29 W4 O26 79.9(3) . .
O8 W5 O21 84.4(3) . .
O8 W5 O27 84.4(3) . .
O15 W5 O8 102.5(4) . .
O15 W5 O20 103.4(4) . .
O15 W5 O21 100.4(4) . .
O15 W5 O27 169.9(3) . .
O15 W5 O30 101.1(4) . .
O20 W5 O8 85.8(3) . .
O20 W5 O21 155.7(4) . .
O20 W5 O27 84.3(3) . .
O20 W5 O30 92.9(3) . .
O21 W5 O27 72.6(3) . .
O30 W5 O8 156.0(4) . .
O30 W5 O21 87.2(3) . .
O30 W5 O27 71.7(3) . .
O9 W6 O22 83.4(3) . .
O9 W6 O27 84.1(3) . .
O16 W6 O9 102.8(3) . .
O16 W6 O21 100.4(4) . .
O16 W6 O22 102.6(4) . .
O16 W6 O27 169.6(4) . .
O16 W6 O31 102.1(3) . .
O21 W6 O9 88.4(3) . .
O21 W6 O22 156.8(3) . .
O21 W6 O27 71.7(3) . .
O22 W6 O27 85.8(3) . .
O31 W6 O9 155.0(3) . .
O31 W6 O21 89.6(3) . .
O31 W6 O22 88.8(3) . .
O31 W6 O27 71.6(3) . .
O10 W7 K2 46.4(3) . .
O10 W7 O23 84.5(3) . .
O10 W7 O28 82.6(3) . .
O17 W7 K2 81.3(3) . .
O17 W7 O10 102.7(4) . .
O17 W7 O22 103.7(4) . .
O17 W7 O23 100.1(4) . .
O17 W7 O28 169.1(4) . .
O17 W7 O32 103.2(4) . .
O22 W7 K2 129.7(2) . .
O22 W7 O10 84.6(3) . .
O22 W7 O23 155.5(3) . .
O22 W7 O28 86.2(3) . .
O23 W7 K2 48.6(2) . .
O23 W7 O28 70.6(3) . .
O28 W7 K2 95.9(2) . .
O32 W7 K2 136.2(3) . .
O32 W7 O10 154.0(3) . .
O32 W7 O22 92.1(3) . .
O32 W7 O23 88.2(3) . .
O32 W7 O28 71.5(3) . .
K1 W8 K2 170.45(12) 7_565 .
O11 W8 K1 133.2(2) . 7_565
O11 W8 K2 48.6(2) . .
O11 W8 O23 87.3(3) . .
O11 W8 O24 85.3(3) . .
O11 W8 O28 86.1(3) . .
O11 W8 O33 158.1(4) . .
O18 W8 K1 83.9(3) . 7_565
O18 W8 K2 86.5(3) . .
O18 W8 O11 102.0(4) . .
O18 W8 O23 100.9(4) . .
O18 W8 O24 102.4(4) . .
O18 W8 O28 169.7(3) . .
O18 W8 O33 99.9(4) . .
O23 W8 K1 137.7(2) . 7_565
O23 W8 K2 45.3(2) . .
O23 W8 O24 156.6(4) . .
O23 W8 O28 72.9(3) . .
O23 W8 O33 88.0(3) . .
O24 W8 K1 48.5(2) . 7_565
O24 W8 K2 133.8(3) . .
O24 W8 O28 84.4(3) . .
O28 W8 K1 95.17(18) . 7_565
O28 W8 K2 94.3(2) . .
O33 W8 K1 50.1(2) . 7_565
O33 W8 K2 132.9(2) . .
O33 W8 O24 90.6(3) . .
O33 W8 O28 72.1(3) . .
O12 W9 K1 131.8(2) . 7_565
O12 W9 O26 82.7(3) . .
O19 W9 K1 89.1(3) . 7_565
O19 W9 O12 96.6(3) . .
O19 W9 O24 102.3(4) . .
O19 W9 O25 99.8(4) . .
O19 W9 O26 172.1(4) . .
O19 W9 O34 101.8(4) . .
O24 W9 K1 50.6(2) . 7_565
O24 W9 O12 81.5(3) . .
O24 W9 O25 155.0(3) . .
O24 W9 O26 85.4(3) . .
O25 W9 K1 141.6(2) . 7_565
O25 W9 O12 84.5(3) . .
O25 W9 O26 72.3(3) . .
O26 W9 K1 97.25(19) . 7_565
O34 W9 K1 47.7(3) . 7_565
O34 W9 O12 161.5(3) . .
O34 W9 O24 92.8(3) . .
O34 W9 O25 93.9(3) . .
O34 W9 O26 79.3(3) . .
O28 W10 K1 94.20(18) . 7_565
O32 W10 K1 132.7(2) . 7_565
O32 W10 O28 69.6(3) . .
O33 W10 K1 50.0(2) . 7_565
O33 W10 O28 70.5(3) . .
O33 W10 O32 82.9(3) . .
O35 W10 K1 140.2(2) . 7_565
O35 W10 O28 84.4(3) . .
O35 W10 O32 84.0(3) . .
O35 W10 O33 154.5(3) . .
O36 W10 K1 47.0(3) . 7_565
O36 W10 O28 87.5(3) . .
O36 W10 O32 157.1(3) . .
O36 W10 O33 90.4(3) . .
O36 W10 O35 93.3(4) . .
O38 W10 K1 88.7(3) . 7_565
O38 W10 O28 166.1(3) . .
O38 W10 O32 98.5(3) . .
O38 W10 O33 101.6(4) . .
O38 W10 O35 101.9(4) . .
O38 W10 O36 104.3(4) . .
O30 W11 O27 69.7(3) . .
O30 W11 O31 83.1(3) . .
O31 W11 O27 69.9(3) . .
O35 W11 O27 84.6(3) . .
O35 W11 O30 154.1(3) . .
O35 W11 O31 85.4(3) . .
O37 W11 O27 87.3(3) . .
O37 W11 O30 90.9(4) . .
O37 W11 O31 157.1(3) . .
O37 W11 O35 90.8(4) . .
O39 W11 O27 166.2(3) . .
O39 W11 O30 101.9(4) . .
O39 W11 O31 98.8(3) . .
O39 W11 O35 102.8(4) . .
O39 W11 O37 104.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.383(18) .
C1 N1 1.338(16) .
C2 C3 1.361(19) .
C3 C4 1.403(19) .
C4 C5 1.414(19) .
C4 C12 1.392(17) .
C5 C6 1.35(2) .
C6 C7 1.415(19) .
C7 C8 1.425(18) .
C7 C11 1.390(18) .
C8 C9 1.335(19) .
C9 C10 1.425(19) .
C10 N2 1.313(16) .
C11 C12 1.438(17) .
C11 N2 1.343(16) .
C12 N1 1.366(15) .
C13 C14 1.36(2) .
C13 N4 1.344(17) .
C14 C15 1.38(2) .
C15 C16 1.38(2) .
C16 C17 1.46(2) .
C16 C24 1.38(2) .
C17 C18 1.35(2) .
C18 C19 1.42(2) .
C19 C20 1.38(2) .
C19 C23 1.42(2) .
C20 C21 1.36(2) .
C21 C22 1.39(2) .
C22 N3 1.332(19) .
C23 C24 1.431(19) .
C23 N3 1.360(18) .
C24 N4 1.362(17) .
C25 C26 1.399(17) .
C25 N5 1.328(15) .
C26 C27 1.362(18) .
C27 C28 1.409(18) .
C28 C29 1.454(19) .
C28 C36 1.360(17) .
C29 C30 1.35(2) .
C30 C31 1.445(19) .
C31 C32 1.406(19) .
C31 C35 1.387(18) .
C32 C33 1.37(2) .
C33 C34 1.377(19) .
C34 N6 1.346(16) .
C35 C36 1.448(17) .
C35 N6 1.377(16) .
C36 N5 1.365(15) .
C37 C38 1.421(18) .
C37 N7 1.311(16) .
C38 C39 1.338(19) .
C39 C40 1.430(19) .
C40 C41 1.440(19) .
C40 C48 1.390(17) .
C41 C42 1.318(19) .
C42 C43 1.443(19) .
C43 C44 1.399(18) .
C43 C47 1.397(18) .
C44 C45 1.367(19) .
C45 C46 1.384(18) .
C46 N8 1.335(16) .
C47 C48 1.426(17) .
C47 N8 1.334(15) .
C48 N7 1.368(15) .
C49 C50 1.519(19) .
C49 O48 1.244(16) .
C49 O49 1.257(16) .
C50 K2 3.478(19) .
C51 C52 1.459(18) .
C51 O46 1.280(15) .
C51 O47 1.264(15) .
C53 C54 1.506(18) .
C53 O41 1.264(16) .
C53 O42 1.269(16) .
C54 K1 3.445(15) 7
C55 C56 1.49(3) .
C55 O43 1.261(18) .
C55 O44 1.261(19) .
C57 C58 1.533(19) .
C57 Gd1 2.870(13) 7_565
C57 O51 1.251(14) .
C57 O52 1.258(15) .
As1 O13 1.679(7) .
As1 O26 1.664(7) .
As1 O27 1.671(8) .
As1 O28 1.679(8) .
Cu1 Cu2 3.034(2) .
Cu1 N1 1.989(10) .
Cu1 N2 2.005(11) .
Cu1 O14 2.243(9) .
Cu1 O41 1.951(9) .
Cu1 O43 1.939(9) .
Cu2 K1 3.991(4) 7
Cu2 N3 2.009(12) .
Cu2 N4 1.988(11) .
Cu2 O42 1.959(9) .
Cu2 O44 1.970(10) .
Cu2 O45 2.220(11) .
Cu3 Cu4 3.002(2) .
Cu3 N5 2.004(10) .
Cu3 N6 1.975(10) .
Cu3 O17 2.326(9) .
Cu3 O46 1.924(9) .
Cu3 O48 1.932(9) .
Cu4 N7 1.998(10) .
Cu4 N8 1.973(10) .
Cu4 O47 1.979(9) .
Cu4 O49 1.940(9) .
Cu4 O50 2.207(12) .
Gd1 K1 3.997(4) 7_565
Gd1 O29 2.366(8) .
Gd1 O34 2.365(8) .
Gd1 O36 2.345(8) .
Gd1 O37 2.328(8) .
Gd1 O40 2.435(9) .
Gd1 O51 2.483(8) 7_565
Gd1 O52 2.429(8) .
Gd1 O52 2.537(8) 7_565
K1 O24 3.027(9) 7_565
K1 O33 3.079(8) 7_565
K1 O34 2.969(9) 7_565
K1 O36 3.033(9) 7_565
K1 O42 2.880(10) 7
K1 O45 2.914(10) 7
K1 O51 2.722(9) .
K1 O60 2.866(12) .
K1 O57 3.000(14) 7
K1 W8 3.937(4) 7_565
K1 W9 3.858(4) 7_565
K2 O4 2.954(11) .
K2 O10 2.868(11) .
K2 O11 3.045(10) .
K2 O23 2.937(10) .
K2 O48 3.079(11) .
K2 O56 2.78(2) .
K2 W2 3.755(7) .
K2 W3 3.999(7) .
K2 W7 3.834(7) .
K2 W8 3.950(6) .
O1 W1 1.719(9) .
O2 W2 1.695(8) .
O3 W3 1.690(8) .
O4 W2 1.906(8) .
O4 W3 1.976(8) .
O5 W1 1.965(7) .
O5 W2 1.909(8) .
O6 W1 1.951(9) .
O6 W3 1.908(9) .
O7 W1 1.839(7) .
O7 W4 2.029(7) .
O8 W1 1.888(8) .
O8 W5 1.948(8) .
O9 W2 1.916(8) .
O9 W6 1.906(7) .
O10 W2 1.895(8) .
O10 W7 1.932(8) .
O11 W3 1.922(8) .
O11 W8 1.914(8) .
O12 W3 1.831(7) .
O12 W9 2.031(7) .
O13 W1 2.360(8) .
O13 W2 2.388(7) .
O13 W3 2.358(7) .
O14 W4 1.726(8) .
O15 W5 1.700(9) .
O16 W6 1.717(8) .
O17 W7 1.716(8) .
O18 W8 1.711(9) .
O19 W9 1.714(8) .
O20 W4 1.944(8) .
O20 W5 1.894(8) .
O21 W5 1.949(7) .
O21 W6 1.901(8) .
O22 W6 1.931(8) .
O22 W7 1.900(8) .
O23 W7 1.942(8) .
O23 W8 1.915(7) .
O24 W8 1.921(8) .
O24 W9 1.932(8) .
O25 W4 1.952(8) .
O25 W9 1.932(8) .
O26 W4 2.340(8) .
O26 W9 2.327(8) .
O27 W5 2.339(8) .
O27 W6 2.409(7) .
O27 W11 2.390(7) .
O28 W7 2.420(7) .
O28 W8 2.341(8) .
O28 W10 2.377(7) .
O29 W4 1.779(8) .
O30 W5 1.895(8) .
O30 W11 1.954(9) .
O31 W6 1.866(7) .
O31 W11 2.010(7) .
O32 W7 1.842(7) .
O32 W10 2.036(7) .
O33 W8 1.921(8) .
O33 W10 1.972(8) .
O34 W9 1.781(8) .
O35 W10 1.901(8) .
O35 W11 1.938(8) .
O36 W10 1.772(8) .
O37 W11 1.773(7) .
O38 W10 1.719(8) .
O39 W11 1.722(8) .

_cod_database_fobs_code 2021392
