#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:17:19 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186350 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/58/7225879.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_7225879
loop_
_publ_author_name
'Najafi, Atefeh'
'Mirzaei, Masoud'
'Mague, Joel T.'
_publ_section_title
;
 Structural scope of six new layered to pillar-layered hybrid
 inorganic--organic networks bearing [BW12O40]5−and
 lanthanoid-cluster; database study toward ligand role in assemblies
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              6724
_journal_paper_doi               10.1039/C6CE01183G
_journal_volume                  18
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C28 H44 N4 Nd4 O32, K, B O40 W12, 2(H2 O)'
_chemical_formula_sum            'C28 H48 B K N4 Nd4 O74 W12'
_chemical_formula_weight         4457.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-11 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 132.930(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.4412(13)
_cell_length_b                   15.5369(7)
_cell_length_c                   21.9253(10)
_cell_measurement_reflns_used    9789
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.0516
_cell_measurement_theta_min      2.3963
_cell_volume                     7592.6(6)
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_collection       'APEX2 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2012)'
_computing_publication_material  'SHELXTL (Bruker, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015a)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            69377
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        28.750
_diffrn_reflns_theta_max         29.150
_diffrn_reflns_theta_min         1.827
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    20.962
_exptl_absorpt_correction_T_max  0.53
_exptl_absorpt_correction_T_min  0.11
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Bruker, 2015)'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    3.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             7952
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   0.697
_exptl_transmission_factor_min   0.149
_refine_diff_density_max         18.708
_refine_diff_density_min         -10.823
_refine_diff_density_rms         0.550
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.19(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1094
_refine_ls_number_reflns         19864
_refine_ls_number_restraints     638
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0048P)²+1546.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1405
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                16177
_reflns_number_total             19864
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce01183g2.cif
_cod_data_source_block           JTM461a_0m_b
_cod_depositor_comments
'Adding full bibliography for 7225877--7225882.cif.'
_cod_database_code               7225879
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.176
_shelx_estimated_absorpt_t_max   0.527
_solvent_exptl_crystal_recrystallization_method water
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Nd1 Nd 1.16854(8) -0.12837(12) 0.77385(12) 0.0096(4) Uani 1 1 d . .
Nd2 Nd 1.10979(9) -0.14027(13) 0.43267(12) 0.0129(4) Uani 1 1 d . .
Nd3 Nd 0.82984(8) -0.12762(12) 0.24630(12) 0.0093(4) Uani 1 1 d . .
Nd4 Nd 0.88961(9) 0.13903(13) 0.08820(13) 0.0135(4) Uani 1 1 d . .
O1 O 1.2478(12) -0.2296(18) 0.8878(17) 0.016(6) Uani 1 1 d . U
O2 O 1.2759(12) -0.3472(18) 0.9610(17) 0.016(5) Uani 1 1 d . U
O3 O 1.0592(13) -0.146(2) 0.6844(19) 0.022(6) Uani 1 1 d . U
O4 O 0.9789(12) -0.2179(19) 0.6440(18) 0.020(6) Uani 1 1 d . U
O5 O 1.1338(12) -0.2397(19) 0.6584(18) 0.020(5) Uani 1 1 d . U
H5A H 1.1354 -0.2912 0.6754 0.029 Uiso 1 1 d R U
H5B H 1.1576 -0.2366 0.6496 0.029 Uiso 1 1 d R U
O6 O 1.2463(13) -0.1568(19) 0.769(2) 0.024(6) Uani 1 1 d . U
H6A H 1.2497 -0.2121 0.7667 0.035 Uiso 1 1 d R U
H6B H 1.2804 -0.1360 0.8136 0.035 Uiso 1 1 d R U
O7 O 1.2496(15) -0.022(2) 0.865(2) 0.034(8) Uani 1 1 d . U
H7A H 1.2369 0.0198 0.8764 0.050 Uiso 1 1 d R U
H7B H 1.2601 -0.0009 0.8398 0.050 Uiso 1 1 d R U
O8 O 1.1175(12) 0.0155(17) 0.7423(17) 0.016(5) Uani 1 1 d . U
H8A H 1.1034 0.0344 0.6945 0.024 Uiso 1 1 d R U
H8B H 1.1433 0.0523 0.7811 0.024 Uiso 1 1 d R U
O9 O 1.1464(12) -0.0493(19) 0.6604(18) 0.017(6) Uani 1 1 d . U
O10 O 1.1146(13) -0.1182(19) 0.5504(19) 0.022(6) Uani 1 1 d . U
O11 O 1.1359(13) -0.0311(18) 0.3812(18) 0.020(6) Uani 1 1 d . U
O12 O 1.1706(13) 0.097(2) 0.3842(18) 0.021(6) Uani 1 1 d . U
O13 O 1.0268(13) -0.0206(19) 0.377(2) 0.026(7) Uani 1 1 d . U
H13A H 1.0406 0.0298 0.3797 0.038 Uiso 1 1 d R U
H13B H 1.0180 -0.0211 0.4070 0.038 Uiso 1 1 d R U
O15 O 1.0300(17) -0.136(2) 0.274(2) 0.035(8) Uani 1 1 d . U
H15A H 1.0172 -0.1885 0.2548 0.053 Uiso 1 1 d R U
H15B H 1.0453 -0.1154 0.2551 0.053 Uiso 1 1 d R U
O16 O 1.1613(15) -0.218(2) 0.397(2) 0.034(8) Uani 1 1 d . U
H16A H 1.1991 -0.2237 0.4413 0.051 Uiso 1 1 d R U
H16B H 1.1575 -0.1884 0.3597 0.051 Uiso 1 1 d R U
O17 O 1.1355(15) -0.283(2) 0.502(2) 0.033(8) Uani 1 1 d . U
H17A H 1.1033 -0.3141 0.4742 0.049 Uiso 1 1 d R U
H17B H 1.1504 -0.2747 0.5523 0.049 Uiso 1 1 d R U
O18 O 1.0211(12) -0.2170(18) 0.3824(18) 0.018(6) Uani 1 1 d . U
O19 O 0.9406(13) -0.1480(19) 0.3415(19) 0.020(6) Uani 1 1 d . U
O20 O 0.7527(11) -0.2278(17) 0.1354(17) 0.014(5) Uani 1 1 d . U
O21 O 0.7206(13) -0.3496(19) 0.0549(19) 0.020(6) Uani 1 1 d . U
O22 O 0.7489(11) -0.1588(17) 0.2476(16) 0.012(5) Uani 1 1 d . U
H22A H 0.7448 -0.2142 0.2478 0.018 Uiso 1 1 d R U
H22B H 0.7151 -0.1367 0.2034 0.018 Uiso 1 1 d R U
O23 O 0.8628(11) -0.2434(17) 0.3603(17) 0.016 Uani 1 1 d . U
H23A H 0.8597 -0.2949 0.3421 0.024 Uiso 1 1 d R U
H23B H 0.8397 -0.2390 0.3703 0.024 Uiso 1 1 d R U
O24 O 0.8795(16) 0.015(2) 0.275(2) 0.033(8) Uani 1 1 d . U
H24A H 0.8920 0.0365 0.3209 0.050 Uiso 1 1 d R U
H24B H 0.8536 0.0505 0.2338 0.050 Uiso 1 1 d R U
O25 O 0.7457(15) -0.026(2) 0.150(2) 0.034(8) Uani 1 1 d . U
H25A H 0.7119 -0.0519 0.1267 0.052 Uiso 1 1 d R U
H25B H 0.7457 -0.0096 0.1126 0.052 Uiso 1 1 d R U
O26 O 0.8242(13) -0.0953(19) 0.1339(19) 0.021(6) Uani 1 1 d . U
O27 O 0.8671(12) 0.0301(17) 0.1458(17) 0.016(6) Uani 1 1 d . U
O28 O 0.8896(11) 0.1134(16) -0.0217(16) 0.012(5) Uani 1 1 d . U
O29 O 0.8497(15) 0.047(2) -0.143(2) 0.030(7) Uani 1 1 d . U
O30 O 0.9748(13) 0.0174(19) 0.1452(19) 0.022(6) Uani 1 1 d . U
H30A H 0.9607 -0.0331 0.1409 0.033 Uiso 1 1 d R U
H30B H 1.0065 0.0277 0.1972 0.033 Uiso 1 1 d R U
O31 O 0.9671(13) 0.1359(18) 0.2472(18) 0.020(6) Uani 1 1 d . U
H31A H 0.9793 0.0833 0.2643 0.030 Uiso 1 1 d R U
H31B H 0.9507 0.1548 0.2651 0.030 Uiso 1 1 d R U
O32 O 0.8387(15) 0.210(2) 0.129(2) 0.033(8) Uani 1 1 d . U
H32A H 0.8082 0.1788 0.1113 0.050 Uiso 1 1 d R U
H32B H 0.8262 0.2608 0.1061 0.050 Uiso 1 1 d R U
O33 O 0.8665(15) 0.283(2) 0.023(2) 0.035(8) Uani 1 1 d . U
H33A H 0.8989 0.3140 0.0541 0.053 Uiso 1 1 d R U
H33B H 0.8393 0.3072 0.0203 0.053 Uiso 1 1 d R U
N1 N 1.1337(13) -0.265(2) 0.7954(19) 0.011(6) Uani 1 1 d . U
N2 N 1.1594(12) -0.0009(19) 0.5181(18) 0.008(5) Uani 1 1 d . U
N3 N 0.8638(12) -0.2651(19) 0.2238(18) 0.007(5) Uani 1 1 d . U
N4 N 0.8420(14) 0.001(2) 0.008(2) 0.016(6) Uani 1 1 d . U
C1 C 1.2387(14) -0.296(2) 0.906(2) 0.006(6) Uani 1 1 d . U
C2 C 1.1731(16) -0.325(2) 0.853(2) 0.012(7) Uani 1 1 d . U
C3 C 1.1565(14) -0.400(2) 0.868(2) 0.005(6) Uani 1 1 d . U
H3 H 1.1854 -0.4400 0.9096 0.006 Uiso 1 1 calc R U
C4 C 1.0944(17) -0.414(3) 0.817(2) 0.015(7) Uani 1 1 d . U
H4 H 1.0804 -0.4640 0.8240 0.018 Uiso 1 1 calc R U
C5 C 1.0546(15) -0.354(2) 0.758(2) 0.007(6) Uani 1 1 d . U
H5 H 1.0128 -0.3628 0.7246 0.008 Uiso 1 1 calc R U
C6 C 1.0748(16) -0.280(2) 0.746(2) 0.012(7) Uani 1 1 d . U
C7 C 1.0350(16) -0.211(2) 0.688(2) 0.013(6) Uani 1 1 d . U
C8 C 1.1410(16) -0.053(2) 0.599(2) 0.012(7) Uani 1 1 d . U
C9 C 1.1708(17) 0.006(2) 0.586(2) 0.016(7) Uani 1 1 d . U
C10 C 1.2144(17) 0.072(2) 0.646(2) 0.018(7) Uani 1 1 d . U
H10 H 1.2235 0.0805 0.6967 0.021 Uiso 1 1 calc R U
C11 C 1.2423(15) 0.123(2) 0.628(2) 0.013(7) Uani 1 1 d . U
H11 H 1.2734 0.1617 0.6690 0.016 Uiso 1 1 calc R U
C12 C 1.225(2) 0.117(3) 0.554(3) 0.023(9) Uani 1 1 d . U
H12 H 1.2392 0.1567 0.5375 0.027 Uiso 1 1 calc R U
C13 C 1.1851(15) 0.051(2) 0.501(2) 0.010(6) Uani 1 1 d . U
C14 C 1.1609(15) 0.041(2) 0.414(2) 0.009(6) Uani 1 1 d . U
C15 C 0.9669(15) -0.208(2) 0.337(2) 0.011 Uani 1 1 d . U
C16 C 0.9240(16) -0.278(2) 0.272(2) 0.011(7) Uani 1 1 d . U
C17 C 0.946(2) -0.353(3) 0.265(3) 0.025(9) Uani 1 1 d . U
H17 H 0.9884 -0.3619 0.3003 0.030 Uiso 1 1 calc R U
C18 C 0.904(2) -0.414(3) 0.205(3) 0.030(10) Uani 1 1 d . U
H18 H 0.9169 -0.4663 0.1990 0.036 Uiso 1 1 calc R U
C19 C 0.8480(19) -0.396(3) 0.158(3) 0.022(8) Uani 1 1 d . U
H19 H 0.8195 -0.4363 0.1154 0.026 Uiso 1 1 calc R U
C20 C 0.8272(15) -0.322(2) 0.165(2) 0.010(6) Uani 1 1 d . U
C21 C 0.7602(16) -0.303(2) 0.113(2) 0.011(7) Uani 1 1 d . U
C22 C 0.8351(17) -0.039(3) 0.106(3) 0.017(8) Uani 1 1 d . U
C23 C 0.8183(18) -0.054(3) 0.026(3) 0.020(8) Uani 1 1 d . U
C24 C 0.7750(19) -0.111(3) -0.032(3) 0.019(8) Uani 1 1 d . U
H24 H 0.7516 -0.1405 -0.0240 0.023 Uiso 1 1 calc R U
C25 C 0.7654(17) -0.125(2) -0.106(2) 0.020(8) Uani 1 1 d . U
H25 H 0.7412 -0.1714 -0.1434 0.025 Uiso 1 1 calc R U
C26 C 0.7924(17) -0.071(3) -0.119(3) 0.020(8) Uani 1 1 d . U
H26 H 0.7850 -0.0751 -0.1684 0.023 Uiso 1 1 calc R U
C27 C 0.8274(16) -0.014(2) -0.066(2) 0.013(7) Uani 1 1 d . U
C28 C 0.8567(18) 0.058(3) -0.080(3) 0.018(8) Uani 1 1 d . U
K1 K 0.9994(6) -0.1355(4) 0.5094(8) 0.0225(12) Uani 1 1 d . .
W1 W 0.98668(8) 0.14078(8) 0.50271(13) 0.0323(5) Uani 1 1 d . .
W2 W 0.86648(8) 0.25410(11) 0.35253(11) 0.0314(5) Uani 1 1 d . .
W3 W 0.91986(8) 0.25241(12) 0.54896(10) 0.0204(4) Uani 1 1 d . .
W4 W 1.07469(8) 0.25178(11) 0.46847(10) 0.0212(4) Uani 1 1 d . .
W5 W 0.94697(7) 0.36318(10) 0.31094(9) 0.0135(3) Uani 1 1 d . .
W6 W 0.87257(8) 0.48352(16) 0.35416(12) 0.0344(5) Uani 1 1 d . .
W7 W 1.05312(7) 0.36467(10) 0.71159(9) 0.0139(3) Uani 1 1 d . .
W8 W 0.92207(7) 0.48103(14) 0.54876(10) 0.0242(4) Uani 1 1 d . .
W9 W 1.12768(8) 0.25038(11) 0.67175(11) 0.0287(4) Uani 1 1 d . .
W10 W 1.07569(7) 0.47191(13) 0.46898(11) 0.0240(4) Uani 1 1 d . .
W11 W 1.13003(8) 0.46828(16) 0.67338(12) 0.0345(5) Uani 1 1 d . .
W12 W 0.99912(9) 0.58941(6) 0.51191(15) 0.0188(2) Uani 1 1 d . .
O34 O 1.0010(18) 0.0299(14) 0.510(3) 0.030(5) Uani 1 1 d . U
O35 O 0.7983(13) 0.2156(19) 0.2642(18) 0.033(6) Uani 1 1 d . U
O36 O 0.8821(13) 0.217(2) 0.5759(19) 0.035(7) Uani 1 1 d . U
O37 O 1.1064(13) 0.179(2) 0.4520(19) 0.036(7) Uani 1 1 d . U
O38 O 0.9126(17) 0.361(3) 0.212(3) 0.050(10) Uani 1 1 d . U
O39 O 0.8105(12) 0.5367(17) 0.2724(17) 0.018(6) Uani 1 1 d . U
O40 O 1.0735(12) 0.3631(17) 0.8060(17) 0.022(6) Uani 1 1 d . U
O41 O 0.8810(15) 0.529(2) 0.567(2) 0.037(8) Uani 1 1 d . U
O42 O 1.1825(13) 0.179(2) 0.7421(18) 0.035(7) Uani 1 1 d . U
O43 O 1.1140(13) 0.534(2) 0.4553(19) 0.023(6) Uani 1 1 d . U
O44 O 1.1938(13) 0.5289(19) 0.7474(19) 0.025(6) Uani 1 1 d . U
O45 O 1.0162(11) 0.6972(16) 0.5258(17) 0.028(6) Uani 1 1 d . U
O46 O 0.9069(11) 0.1488(16) 0.3935(16) 0.026(5) Uani 1 1 d . U
O47 O 0.9488(12) 0.1429(17) 0.5471(16) 0.027(5) Uani 1 1 d . U
O48 O 1.0586(11) 0.1741(16) 0.6097(15) 0.024(5) Uani 1 1 d . U
O49 O 1.0190(11) 0.1774(16) 0.4598(16) 0.025(5) Uani 1 1 d . U
O50 O 0.8544(12) 0.2408(17) 0.4293(16) 0.025(5) Uani 1 1 d . U
O51 O 0.9017(12) 0.2816(17) 0.3137(17) 0.025(5) Uani 1 1 d . U
O52 O 0.8456(13) 0.3761(19) 0.3433(19) 0.035(7) Uani 1 1 d . U
O53 O 1.1232(11) 0.2516(16) 0.5867(15) 0.021(5) Uani 1 1 d . U
O54 O 1.1082(13) 0.358(2) 0.4752(18) 0.033(6) Uani 1 1 d . U
O55 O 1.0059(12) 0.2745(18) 0.3506(18) 0.027(6) Uani 1 1 d . U
O56 O 0.9097(11) 0.4525(15) 0.3194(15) 0.020(5) Uani 1 1 d . U
O57 O 1.0103(11) 0.4454(16) 0.3547(16) 0.022(5) Uani 1 1 d . U
O58 O 0.8591(11) 0.5098(17) 0.4291(16) 0.025(5) Uani 1 1 d . U
O59 O 0.9214(10) 0.5941(15) 0.4048(14) 0.018(5) Uani 1 1 d . U
O60 O 0.9913(11) 0.2753(16) 0.6494(15) 0.018(5) Uani 1 1 d . U
O61 O 0.8934(13) 0.3678(19) 0.5267(18) 0.031(6) Uani 1 1 d . U
O62 O 0.9946(9) 0.4477(14) 0.6537(13) 0.011 Uani 1 1 d . U
O63 O 1.1087(11) 0.2755(16) 0.7414(16) 0.021(5) Uani 1 1 d . U
O64 O 1.1148(12) 0.4422(17) 0.7458(17) 0.027(6) Uani 1 1 d . U
O65 O 1.1691(12) 0.3529(18) 0.7101(17) 0.028(6) Uani 1 1 d . U
O66 O 1.0293(12) 0.5484(18) 0.4653(17) 0.027(6) Uani 1 1 d . U
O67 O 0.9603(11) 0.5860(17) 0.5541(16) 0.024(5) Uani 1 1 d . U
O68 O 1.0713(12) 0.5476(18) 0.6196(17) 0.029(6) Uani 1 1 d . U
O69 O 1.1254(10) 0.4605(16) 0.5864(15) 0.020(5) Uani 1 1 d . U
B1 B 1.0006(18) 0.3636(14) 0.508(3) 0.002 Uani 1 1 d . .
O70 O 0.9565(11) 0.2860(15) 0.4867(15) 0.021(5) Uani 1 1 d . U
O71 O 1.0161(8) 0.3611(12) 0.4613(12) 0.008(4) Uani 1 1 d . U
O72 O 0.9633(9) 0.4477(14) 0.4923(13) 0.015(4) Uani 1 1 d . U
O73 O 1.0546(10) 0.3606(14) 0.6056(13) 0.016(4) Uani 1 1 d . U
O74 O 0.7433(17) 0.852(2) 0.606(3) 0.041(9) Uani 1 1 d . U
H74A H 0.7541 0.8320 0.6514 0.061 Uiso 1 1 d R U
H74B H 0.7043 0.8542 0.5696 0.061 Uiso 1 1 d R U
O75 O 0.2576(15) 0.142(2) 0.913(2) 0.033(8) Uani 1 1 d . U
H75A H 0.2552 0.0893 0.8976 0.049 Uiso 1 1 d R U
H75B H 0.2369 0.1757 0.8704 0.049 Uiso 1 1 d R U
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'
B B 0.0013 0.0007 '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'
Nd Nd -0.1943 3.0179 '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'
K K 0.2009 0.2494 '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
O9 Nd1 O12 136.2(10) . 2
O9 Nd1 O3 87.7(10) . .
O12 Nd1 O3 85.4(10) 2 .
O9 Nd1 O7 85.3(11) . .
O12 Nd1 O7 74.0(12) 2 .
O3 Nd1 O7 141.1(11) . .
O9 Nd1 O6 69.6(10) . .
O12 Nd1 O6 134.5(10) 2 .
O3 Nd1 O6 139.0(10) . .
O7 Nd1 O6 72.5(11) . .
O9 Nd1 O1 138.1(9) . .
O12 Nd1 O1 77.3(10) 2 .
O3 Nd1 O1 125.6(10) . .
O7 Nd1 O1 82.1(11) . .
O6 Nd1 O1 68.5(10) . .
O9 Nd1 O8 65.3(9) . .
O12 Nd1 O8 71.9(10) 2 .
O3 Nd1 O8 68.7(10) . .
O7 Nd1 O8 73.6(10) . .
O6 Nd1 O8 124.8(10) . .
O1 Nd1 O8 144.8(9) . .
O9 Nd1 N1 138.6(10) . .
O12 Nd1 N1 73.5(10) 2 .
O3 Nd1 N1 63.4(10) . .
O7 Nd1 N1 135.9(11) . .
O6 Nd1 N1 112.8(10) . .
O1 Nd1 N1 62.3(9) . .
O8 Nd1 N1 121.9(9) . .
O9 Nd1 O5 72.3(9) . .
O12 Nd1 O5 144.6(10) 2 .
O3 Nd1 O5 73.8(10) . .
O7 Nd1 O5 138.4(11) . .
O6 Nd1 O5 67.1(9) . .
O1 Nd1 O5 91.7(9) . .
O8 Nd1 O5 123.3(9) . .
N1 Nd1 O5 71.6(9) . .
O18 Nd2 O11 137.9(10) . .
O18 Nd2 O16 111.4(10) . .
O11 Nd2 O16 73.6(10) . .
O18 Nd2 O17 68.3(10) . .
O11 Nd2 O17 146.2(11) . .
O16 Nd2 O17 76.1(12) . .
O18 Nd2 O21 136.7(10) . 4_545
O11 Nd2 O21 85.0(10) . 4_545
O16 Nd2 O21 68.3(11) . 4_545
O17 Nd2 O21 69.9(10) . 4_545
O18 Nd2 O10 78.5(10) . .
O11 Nd2 O10 124.7(10) . .
O16 Nd2 O10 141.6(11) . .
O17 Nd2 O10 73.7(11) . .
O21 Nd2 O10 79.3(10) 4_545 .
O18 Nd2 O15 70.2(11) . .
O11 Nd2 O15 70.2(10) . .
O16 Nd2 O15 78.4(12) . .
O17 Nd2 O15 117.7(12) . .
O21 Nd2 O15 143.0(11) 4_545 .
O10 Nd2 O15 137.4(11) . .
O18 Nd2 N2 131.6(9) . .
O11 Nd2 N2 62.6(9) . .
O16 Nd2 N2 117.0(10) . .
O17 Nd2 N2 121.3(11) . .
O21 Nd2 N2 65.1(9) 4_545 .
O10 Nd2 N2 62.7(10) . .
O15 Nd2 N2 121.0(10) . .
O18 Nd2 O13 73.8(9) . .
O11 Nd2 O13 78.9(10) . .
O16 Nd2 O13 142.5(11) . .
O17 Nd2 O13 134.9(11) . .
O21 Nd2 O13 134.3(10) 4_545 .
O10 Nd2 O13 75.6(10) . .
O15 Nd2 O13 68.5(11) . .
N2 Nd2 O13 69.6(9) . .
O26 Nd3 O29 135.9(11) . 2
O26 Nd3 O20 76.4(10) . .
O29 Nd3 O20 137.5(10) 2 .
O26 Nd3 O25 71.7(11) . .
O29 Nd3 O25 86.0(12) 2 .
O20 Nd3 O25 79.9(10) . .
O26 Nd3 O19 89.8(10) . .
O29 Nd3 O19 87.4(10) 2 .
O20 Nd3 O19 125.5(9) . .
O25 Nd3 O19 144.9(11) . .
O26 Nd3 O24 71.3(11) . .
O29 Nd3 O24 66.4(12) 2 .
O20 Nd3 O24 144.1(10) . .
O25 Nd3 O24 75.4(11) . .
O19 Nd3 O24 70.4(11) . .
O26 Nd3 O22 131.4(9) . .
O29 Nd3 O22 70.5(10) 2 .
O20 Nd3 O22 67.0(9) . .
O25 Nd3 O22 71.2(11) . .
O19 Nd3 O22 137.5(9) . .
O24 Nd3 O22 126.4(10) . .
O26 Nd3 N3 74.5(10) . .
O29 Nd3 N3 140.2(10) 2 .
O20 Nd3 N3 61.5(9) . .
O25 Nd3 N3 133.4(11) . .
O19 Nd3 N3 64.1(9) . .
O24 Nd3 N3 122.0(10) . .
O22 Nd3 N3 111.5(9) . .
O26 Nd3 O23 145.4(10) . .
O29 Nd3 O23 74.2(10) 2 .
O20 Nd3 O23 89.8(9) . .
O25 Nd3 O23 137.5(11) . .
O19 Nd3 O23 72.5(9) . .
O24 Nd3 O23 126.0(10) . .
O22 Nd3 O23 66.8(8) . .
N3 Nd3 O23 71.0(9) . .
O4 Nd4 O28 80.1(9) 2_554 .
O4 Nd4 O27 134.0(9) 2_554 .
O28 Nd4 O27 125.3(9) . .
O4 Nd4 O33 67.4(11) 2_554 .
O28 Nd4 O33 76.8(11) . .
O27 Nd4 O33 147.3(11) . .
O4 Nd4 O32 110.5(11) 2_554 .
O28 Nd4 O32 146.9(10) . .
O27 Nd4 O32 70.5(10) . .
O33 Nd4 O32 78.7(12) . .
O4 Nd4 N4 134.3(10) 2_554 .
O28 Nd4 N4 63.7(10) . .
O27 Nd4 N4 63.0(10) . .
O33 Nd4 N4 124.3(11) . .
O32 Nd4 N4 115.1(11) . .
O4 Nd4 O31 69.2(10) 2_554 .
O28 Nd4 O31 136.3(9) . .
O27 Nd4 O31 67.0(9) . .
O33 Nd4 O31 116.0(11) . .
O32 Nd4 O31 75.1(11) . .
N4 Nd4 O31 119.7(10) . .
O4 Nd4 O2 136.3(9) 2_554 3_454
O28 Nd4 O2 81.3(9) . 3_454
O27 Nd4 O2 88.5(9) . 3_454
O33 Nd4 O2 70.0(10) . 3_454
O32 Nd4 O2 69.5(10) . 3_454
N4 Nd4 O2 66.7(10) . 3_454
O31 Nd4 O2 142.1(10) . 3_454
O4 Nd4 O30 74.3(9) 2_554 .
O28 Nd4 O30 72.5(9) . .
O27 Nd4 O30 78.4(9) . .
O33 Nd4 O30 134.2(11) . .
O32 Nd4 O30 140.0(10) . .
N4 Nd4 O30 69.2(10) . .
O31 Nd4 O30 69.8(10) . .
O2 Nd4 O30 135.2(9) 3_454 .
C1 O1 Nd1 126(2) . .
C1 O2 Nd4 141(2) . 3_546
C7 O3 Nd1 124(2) . .
C7 O3 K1 105(2) . .
Nd1 O3 K1 109.5(11) . .
C7 O4 Nd4 144(2) . 2
Nd1 O5 H5A 109.0 . .
Nd1 O5 H5B 109.2 . .
H5A O5 H5B 109.5 . .
Nd1 O6 H6A 109.4 . .
Nd1 O6 H6B 109.1 . .
H6A O6 H6B 109.5 . .
Nd1 O7 H7A 109.6 . .
Nd1 O7 H7B 109.3 . .
H7A O7 H7B 109.5 . .
Nd1 O8 H8A 109.4 . .
Nd1 O8 H8B 109.5 . .
H8A O8 H8B 109.5 . .
C8 O9 Nd1 146(3) . .
C8 O10 Nd2 121(2) . .
C8 O10 K1 106(2) . .
Nd2 O10 K1 116.4(11) . .
C14 O11 Nd2 127(3) . .
C14 O12 Nd1 144(3) . 2_554
Nd2 O13 H13A 109.6 . .
Nd2 O13 H13B 109.3 . .
H13A O13 H13B 109.5 . .
Nd2 O15 H15A 109.4 . .
Nd2 O15 H15B 109.5 . .
H15A O15 H15B 109.5 . .
Nd2 O16 H16A 109.5 . .
Nd2 O16 H16B 109.3 . .
H16A O16 H16B 109.5 . .
Nd2 O17 H17A 109.5 . .
Nd2 O17 H17B 108.7 . .
H17A O17 H17B 109.5 . .
C15 O18 Nd2 141(3) . .
C15 O19 Nd3 126(2) . .
C15 O19 K1 106(2) . .
Nd3 O19 K1 112.3(11) . .
C21 O20 Nd3 129(2) . .
C21 O21 Nd2 143(3) . 4_444
Nd3 O22 H22A 109.4 . .
Nd3 O22 H22B 109.5 . .
H22A O22 H22B 109.5 . .
Nd3 O23 H23A 109.7 . .
Nd3 O23 H23B 109.4 . .
H23A O23 H23B 109.5 . .
Nd3 O24 H24A 109.3 . .
Nd3 O24 H24B 109.2 . .
H24A O24 H24B 109.5 . .
Nd3 O25 H25A 109.6 . .
Nd3 O25 H25B 109.1 . .
H25A O25 H25B 109.5 . .
C22 O26 Nd3 143(3) . .
C22 O27 Nd4 124(2) . .
C28 O28 Nd4 124(2) . .
C28 O28 K1 108(2) . 2_554
Nd4 O28 K1 121.1(10) . 2_554
C28 O29 Nd3 141(3) . 2_554
Nd4 O30 H30A 109.2 . .
Nd4 O30 H30B 109.5 . .
H30A O30 H30B 109.5 . .
Nd4 O31 H31A 109.4 . .
Nd4 O31 H31B 109.2 . .
H31A O31 H31B 109.5 . .
Nd4 O32 H32A 109.1 . .
Nd4 O32 H32B 109.4 . .
H32A O32 H32B 109.5 . .
Nd4 O33 H33A 109.3 . .
Nd4 O33 H33B 108.7 . .
H33A O33 H33B 109.5 . .
C6 N1 C2 119(3) . .
C6 N1 Nd1 119(2) . .
C2 N1 Nd1 122(2) . .
C9 N2 C13 122(3) . .
C9 N2 Nd2 118(2) . .
C13 N2 Nd2 118(2) . .
C20 N3 C16 117(3) . .
C20 N3 Nd3 124(2) . .
C16 N3 Nd3 118(2) . .
C23 N4 C27 116(3) . .
C23 N4 Nd4 120(3) . .
C27 N4 Nd4 123(2) . .
O1 C1 O2 128(3) . .
O1 C1 C2 118(3) . .
O2 C1 C2 115(3) . .
N1 C2 C3 124(3) . .
N1 C2 C1 112(3) . .
C3 C2 C1 123(3) . .
C2 C3 C4 117(3) . .
C2 C3 H3 121.7 . .
C4 C3 H3 121.7 . .
C5 C4 C3 119(3) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C4 C5 C6 121(3) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
N1 C6 C5 120(3) . .
N1 C6 C7 116(3) . .
C5 C6 C7 124(3) . .
O4 C7 O3 124(3) . .
O4 C7 C6 119(3) . .
O3 C7 C6 117(3) . .
O9 C8 O10 118(3) . .
O9 C8 C9 123(3) . .
O10 C8 C9 118(3) . .
N2 C9 C8 118(3) . .
N2 C9 C10 117(3) . .
C8 C9 C10 125(3) . .
C11 C10 C9 120(3) . .
C11 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
C12 C11 C10 120(4) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C11 C12 C13 117(4) . .
C11 C12 H12 121.3 . .
C13 C12 H12 121.3 . .
N2 C13 C12 123(3) . .
N2 C13 C14 114(3) . .
C12 C13 C14 122(3) . .
O12 C14 O11 126(4) . .
O12 C14 C13 120(3) . .
O11 C14 C13 114(3) . .
O18 C15 O19 126(3) . .
O18 C15 C16 120(3) . .
O19 C15 C16 114(3) . .
N3 C16 C17 122(3) . .
N3 C16 C15 117(3) . .
C17 C16 C15 121(3) . .
C18 C17 C16 117(4) . .
C18 C17 H17 121.4 . .
C16 C17 H17 121.4 . .
C19 C18 C17 118(5) . .
C19 C18 H18 120.8 . .
C17 C18 H18 120.8 . .
C18 C19 C20 123(4) . .
C18 C19 H19 118.4 . .
C20 C19 H19 118.4 . .
N3 C20 C19 122(3) . .
N3 C20 C21 114(3) . .
C19 C20 C21 124(3) . .
O21 C21 O20 127(3) . .
O21 C21 C20 121(3) . .
O20 C21 C20 112(3) . .
O26 C22 O27 125(4) . .
O26 C22 C23 119(4) . .
O27 C22 C23 116(4) . .
N4 C23 C24 121(4) . .
N4 C23 C22 116(4) . .
C24 C23 C22 123(4) . .
C23 C24 C25 118(4) . .
C23 C24 H24 121.0 . .
C25 C24 H24 121.0 . .
C26 C25 C24 117(4) . .
C26 C25 H25 121.6 . .
C24 C25 H25 121.6 . .
C27 C26 C25 121(4) . .
C27 C26 H26 119.6 . .
C25 C26 H26 119.6 . .
C26 C27 N4 126(4) . .
C26 C27 C28 124(4) . .
N4 C27 C28 109(3) . .
O29 C28 O28 128(4) . .
O29 C28 C27 114(4) . .
O28 C28 C27 117(3) . .
O34 K1 O45 171.0(12) . 1_545
O34 K1 O19 94.0(13) . .
O45 K1 O19 90.1(9) 1_545 .
O34 K1 O3 93.2(13) . .
O45 K1 O3 82.9(9) 1_545 .
O19 K1 O3 172.8(6) . .
O34 K1 O28 84.2(11) . 2
O45 K1 O28 103.4(8) 1_545 2
O19 K1 O28 95.5(9) . 2
O3 K1 O28 84.5(8) . 2
O34 K1 O10 83.9(12) . .
O45 K1 O10 88.2(9) 1_545 .
O19 K1 O10 88.2(9) . .
O3 K1 O10 93.2(9) . .
O28 K1 O10 167.8(6) 2 .
O34 W1 O49 99.4(17) . .
O34 W1 O48 98.6(16) . .
O49 W1 O48 88.8(11) . .
O34 W1 O46 101.6(16) . .
O49 W1 O46 90.2(11) . .
O48 W1 O46 159.7(11) . .
O34 W1 O47 99.5(17) . .
O49 W1 O47 161.1(11) . .
O48 W1 O47 87.4(11) . .
O46 W1 O47 86.9(11) . .
O34 W1 O70 173.6(14) . .
O49 W1 O70 85.3(10) . .
O48 W1 O70 85.8(10) . .
O46 W1 O70 73.9(10) . .
O47 W1 O70 75.9(10) . .
O35 W2 O51 101.5(13) . .
O35 W2 O46 97.6(13) . .
O51 W2 O46 91.4(11) . .
O35 W2 O50 98.2(12) . .
O51 W2 O50 160.3(12) . .
O46 W2 O50 86.7(11) . .
O35 W2 O52 99.3(13) . .
O51 W2 O52 88.7(12) . .
O46 W2 O52 162.7(12) . .
O50 W2 O52 87.4(12) . .
O35 W2 O70 168.0(12) . .
O51 W2 O70 88.8(10) . .
O46 W2 O70 75.9(10) . .
O50 W2 O70 71.7(10) . .
O52 W2 O70 86.9(11) . .
O36 W3 O60 100.3(13) . .
O36 W3 O61 97.1(14) . .
O60 W3 O61 94.4(12) . .
O36 W3 O47 98.6(13) . .
O60 W3 O47 90.7(11) . .
O61 W3 O47 162.3(12) . .
O36 W3 O50 97.2(13) . .
O60 W3 O50 162.5(11) . .
O61 W3 O50 82.8(12) . .
O47 W3 O50 87.3(11) . .
O36 W3 O70 168.4(12) . .
O60 W3 O70 90.6(10) . .
O61 W3 O70 85.8(11) . .
O47 W3 O70 77.2(10) . .
O50 W3 O70 71.9(10) . .
O37 W4 O54 104.0(14) . .
O37 W4 O53 105.3(13) . .
O54 W4 O53 91.0(12) . .
O37 W4 O49 99.9(13) . .
O54 W4 O49 155.6(12) . .
O53 W4 O49 87.1(10) . .
O37 W4 O55 95.3(13) . .
O54 W4 O55 88.9(12) . .
O53 W4 O55 158.7(11) . .
O49 W4 O55 84.3(11) . .
O37 W4 O71 167.9(11) . .
O54 W4 O71 74.0(10) . .
O53 W4 O71 86.7(9) . .
O49 W4 O71 81.6(9) . .
O55 W4 O71 72.8(9) . .
O38 W5 O56 104.9(15) . .
O38 W5 O51 101.9(16) . .
O56 W5 O51 89.5(11) . .
O38 W5 O55 98.3(16) . .
O56 W5 O55 156.6(11) . .
O51 W5 O55 88.9(11) . .
O38 W5 O57 100.9(15) . .
O56 W5 O57 85.9(10) . .
O51 W5 O57 157.2(11) . .
O55 W5 O57 86.7(11) . .
O38 W5 O71 168.1(14) . .
O56 W5 O71 84.2(9) . .
O51 W5 O71 85.7(9) . .
O55 W5 O71 72.4(10) . .
O57 W5 O71 71.6(9) . .
O39 W6 O52 103.5(13) . .
O39 W6 O56 104.6(12) . .
O52 W6 O56 93.2(12) . .
O39 W6 O58 93.8(12) . .
O52 W6 O58 88.2(12) . .
O56 W6 O58 160.7(11) . .
O39 W6 O59 92.3(11) . .
O52 W6 O59 162.0(12) . .
O56 W6 O59 91.2(10) . .
O58 W6 O59 82.1(10) . .
O39 W6 O72 161.9(11) . .
O52 W6 O72 88.9(11) . .
O56 W6 O72 87.6(9) . .
O58 W6 O72 73.2(9) . .
O59 W6 O72 73.8(8) . .
O40 W7 O62 103.2(12) . .
O40 W7 O64 94.9(13) . .
O62 W7 O64 93.4(11) . .
O40 W7 O63 94.0(12) . .
O62 W7 O63 162.8(11) . .
O64 W7 O63 85.3(11) . .
O40 W7 O60 102.5(12) . .
O62 W7 O60 89.8(10) . .
O64 W7 O60 161.1(11) . .
O63 W7 O60 86.1(10) . .
O40 W7 O73 163.6(11) . .
O62 W7 O73 89.9(9) . .
O64 W7 O73 74.3(10) . .
O63 W7 O73 73.3(9) . .
O60 W7 O73 87.1(9) . .
O41 W8 O61 100.7(15) . .
O41 W8 O62 105.8(14) . .
O61 W8 O62 90.6(11) . .
O41 W8 O67 96.7(15) . .
O61 W8 O67 161.7(12) . .
O62 W8 O67 90.1(10) . .
O41 W8 O58 90.3(14) . .
O61 W8 O58 90.5(12) . .
O62 W8 O58 163.3(10) . .
O67 W8 O58 83.7(11) . .
O41 W8 O72 162.3(14) . .
O61 W8 O72 88.9(10) . .
O62 W8 O72 88.8(9) . .
O67 W8 O72 72.9(9) . .
O58 W8 O72 74.6(9) . .
O42 W9 O53 106.7(13) . .
O42 W9 O65 102.0(14) . .
O53 W9 O65 90.5(12) . .
O42 W9 O48 99.3(13) . .
O53 W9 O48 90.0(11) . .
O65 W9 O48 157.6(11) . .
O42 W9 O63 92.8(12) . .
O53 W9 O63 160.4(11) . .
O65 W9 O63 86.9(11) . .
O48 W9 O63 85.2(10) . .
O42 W9 O73 164.0(11) . .
O53 W9 O73 88.9(10) . .
O65 W9 O73 73.7(10) . .
O48 W9 O73 84.0(9) . .
O63 W9 O73 71.8(9) . .
O43 W10 O66 103.0(13) . .
O43 W10 O57 96.9(13) . .
O66 W10 O57 89.9(11) . .
O43 W10 O69 106.4(13) . .
O66 W10 O69 90.0(11) . .
O57 W10 O69 156.1(10) . .
O43 W10 O54 98.9(13) . .
O66 W10 O54 158.0(12) . .
O57 W10 O54 85.6(12) . .
O69 W10 O54 85.6(11) . .
O43 W10 O71 165.6(12) . .
O66 W10 O71 86.5(10) . .
O57 W10 O71 72.1(9) . .
O69 W10 O71 84.1(8) . .
O54 W10 O71 71.6(10) . .
O44 W11 O68 102.8(13) . .
O44 W11 O69 104.8(13) . .
O68 W11 O69 91.5(12) . .
O44 W11 O64 94.9(13) . .
O68 W11 O64 89.7(12) . .
O69 W11 O64 159.5(11) . .
O44 W11 O65 97.5(13) . .
O68 W11 O65 159.1(12) . .
O69 W11 O65 87.9(11) . .
O64 W11 O65 83.8(11) . .
O44 W11 O73 163.6(12) . .
O68 W11 O73 88.1(10) . .
O69 W11 O73 86.9(9) . .
O64 W11 O73 72.6(9) . .
O65 W11 O73 71.0(9) . .
O45 W12 O59 98.9(11) . .
O45 W12 O66 103.0(12) . .
O59 W12 O66 89.9(11) . .
O45 W12 O67 98.7(12) . .
O59 W12 O67 86.6(10) . .
O66 W12 O67 158.3(13) . .
O45 W12 O68 98.9(12) . .
O59 W12 O68 161.9(12) . .
O66 W12 O68 88.9(11) . .
O67 W12 O68 87.9(11) . .
O45 W12 O72 170.7(10) . .
O59 W12 O72 77.2(9) . .
O66 W12 O72 85.5(10) . .
O67 W12 O72 72.8(9) . .
O68 W12 O72 84.8(10) . .
W1 O34 K1 168(2) . .
W12 O45 K1 159.0(13) . 1_565
W2 O46 W1 120.9(14) . .
W3 O47 W1 117.3(13) . .
W1 O48 W9 145.3(14) . .
W1 O49 W4 149.1(15) . .
W3 O50 W2 122.0(14) . .
W2 O51 W5 147.4(16) . .
W6 O52 W2 142.5(17) . .
W9 O53 W4 148.9(15) . .
W4 O54 W10 123.8(15) . .
W5 O55 W4 123.6(15) . .
W6 O56 W5 146.2(14) . .
W10 O57 W5 126.3(13) . .
W8 O58 W6 119.3(13) . .
W12 O59 W6 118.5(12) . .
W3 O60 W7 141.9(14) . .
W8 O61 W3 141.4(16) . .
W7 O62 W8 145.1(13) . .
W7 O63 W9 121.7(13) . .
W7 O64 W11 121.5(14) . .
W9 O65 W11 124.0(14) . .
W10 O66 W12 148.3(16) . .
W12 O67 W8 121.7(13) . .
W11 O68 W12 145.4(16) . .
W11 O69 W10 146.3(14) . .
O71 B1 O73 116(3) . .
O71 B1 O72 114(2) . .
O73 B1 O72 105(2) . .
O71 B1 O70 113(2) . .
O73 B1 O70 106(2) . .
O72 B1 O70 103(2) . .
B1 O70 W2 123.9(19) . .
B1 O70 W3 128.7(19) . .
W2 O70 W3 94.0(8) . .
B1 O70 W1 120.5(17) . .
W2 O70 W1 89.3(8) . .
W3 O70 W1 89.5(8) . .
B1 O71 W4 125.8(16) . .
B1 O71 W5 126(2) . .
W4 O71 W5 90.9(6) . .
B1 O71 W10 122.9(16) . .
W4 O71 W10 90.6(6) . .
W5 O71 W10 90.0(6) . .
B1 O72 W8 128.1(18) . .
B1 O72 W12 123.3(17) . .
W8 O72 W12 92.6(8) . .
B1 O72 W6 120.1(19) . .
W8 O72 W6 92.6(7) . .
W12 O72 W6 90.3(7) . .
B1 O73 W7 129.1(18) . .
B1 O73 W9 122.1(15) . .
W7 O73 W9 93.3(8) . .
B1 O73 W11 120.0(16) . .
W7 O73 W11 91.4(8) . .
W9 O73 W11 91.2(7) . .
H74A O74 H74B 105.8 . .
H75A O75 H75B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O9 2.42(3) .
Nd1 O12 2.43(3) 2
Nd1 O3 2.47(3) .
Nd1 O7 2.47(3) .
Nd1 O6 2.48(3) .
Nd1 O1 2.51(3) .
Nd1 O8 2.54(3) .
Nd1 N1 2.56(3) .
Nd1 O5 2.62(3) .
Nd2 O18 2.42(3) .
Nd2 O11 2.45(3) .
Nd2 O16 2.49(4) .
Nd2 O17 2.49(3) .
Nd2 O21 2.50(3) 4_545
Nd2 O10 2.51(3) .
Nd2 O15 2.55(4) .
Nd2 N2 2.57(3) .
Nd2 O13 2.67(3) .
Nd3 O26 2.40(3) .
Nd3 O29 2.42(4) 2
Nd3 O20 2.46(3) .
Nd3 O25 2.47(3) .
Nd3 O19 2.50(3) .
Nd3 O24 2.52(3) .
Nd3 O22 2.53(2) .
Nd3 N3 2.56(3) .
Nd3 O23 2.66(3) .
Nd4 O4 2.42(3) 2_554
Nd4 O28 2.44(3) .
Nd4 O27 2.47(3) .
Nd4 O33 2.48(3) .
Nd4 O32 2.51(4) .
Nd4 N4 2.52(3) .
Nd4 O31 2.55(3) .
Nd4 O2 2.58(3) 3_454
Nd4 O30 2.73(3) .
O1 C1 1.21(4) .
O2 C1 1.22(4) .
O2 Nd4 2.58(3) 3_546
O3 C7 1.28(5) .
O3 K1 2.92(3) .
O4 C7 1.27(5) .
O4 Nd4 2.42(3) 2
O5 H5A 0.8701 .
O5 H5B 0.8701 .
O6 H6A 0.8701 .
O6 H6B 0.8700 .
O7 H7A 0.8700 .
O7 H7B 0.8701 .
O8 H8A 0.8700 .
O8 H8B 0.8700 .
O9 C8 1.25(5) .
O10 C8 1.28(5) .
O10 K1 2.98(3) .
O11 C14 1.26(4) .
O12 C14 1.24(5) .
O12 Nd1 2.43(3) 2_554
O13 H13A 0.8699 .
O13 H13B 0.8699 .
O15 H15A 0.8700 .
O15 H15B 0.8700 .
O16 H16A 0.8699 .
O16 H16B 0.8700 .
O17 H17A 0.8699 .
O17 H17B 0.8700 .
O18 C15 1.22(4) .
O19 C15 1.27(5) .
O19 K1 2.80(3) .
O20 C21 1.33(4) .
O21 C21 1.24(4) .
O21 Nd2 2.50(3) 4_444
O22 H22A 0.8699 .
O22 H22B 0.8700 .
O23 H23A 0.8700 .
O23 H23B 0.8700 .
O24 H24A 0.8701 .
O24 H24B 0.8700 .
O25 H25A 0.8700 .
O25 H25B 0.8699 .
O26 C22 1.24(5) .
O27 C22 1.31(5) .
O28 C28 1.27(5) .
O28 K1 2.94(3) 2_554
O29 C28 1.26(5) .
O29 Nd3 2.42(4) 2_554
O30 H30A 0.8699 .
O30 H30B 0.8699 .
O31 H31A 0.8700 .
O31 H31B 0.8701 .
O32 H32A 0.8699 .
O32 H32B 0.8700 .
O33 H33A 0.8699 .
O33 H33B 0.8699 .
N1 C6 1.34(5) .
N1 C2 1.35(5) .
N2 C9 1.28(5) .
N2 C13 1.34(4) .
N3 C20 1.32(4) .
N3 C16 1.37(4) .
N4 C23 1.35(5) .
N4 C27 1.38(5) .
C1 C2 1.54(5) .
C2 C3 1.40(5) .
C3 C4 1.41(5) .
C3 H3 0.9500 .
C4 C5 1.36(5) .
C4 H4 0.9500 .
C5 C6 1.42(5) .
C5 H5 0.9500 .
C6 C7 1.46(5) .
C8 C9 1.44(5) .
C9 C10 1.48(5) .
C10 C11 1.40(5) .
C10 H10 0.9500 .
C11 C12 1.33(6) .
C11 H11 0.9500 .
C12 C13 1.41(6) .
C12 H12 0.9500 .
C13 C14 1.51(5) .
C15 C16 1.54(5) .
C16 C17 1.41(6) .
C17 C18 1.41(7) .
C17 H17 0.9500 .
C18 C19 1.29(6) .
C18 H18 0.9500 .
C19 C20 1.38(5) .
C19 H19 0.9500 .
C20 C21 1.54(5) .
C22 C23 1.46(6) .
C23 C24 1.36(6) .
C24 C25 1.47(6) .
C24 H24 0.9500 .
C25 C26 1.34(5) .
C25 H25 0.9500 .
C26 C27 1.25(5) .
C26 H26 0.9500 .
C27 C28 1.58(5) .
K1 O34 2.57(2) .
K1 O45 2.63(3) 1_545
K1 O28 2.94(3) 2
W1 O34 1.76(2) .
W1 O49 1.85(3) .
W1 O48 1.89(3) .
W1 O46 1.93(3) .
W1 O47 1.95(3) .
W1 O70 2.37(2) .
W2 O35 1.71(3) .
W2 O51 1.82(3) .
W2 O46 1.87(3) .
W2 O50 1.96(3) .
W2 O52 1.97(3) .
W2 O70 2.33(2) .
W3 O36 1.70(3) .
W3 O60 1.78(2) .
W3 O61 1.89(3) .
W3 O47 1.93(3) .
W3 O50 1.94(3) .
W3 O70 2.34(2) .
W4 O37 1.67(3) .
W4 O54 1.89(3) .
W4 O53 1.92(3) .
W4 O49 1.95(3) .
W4 O55 1.95(3) .
W4 O71 2.389(19) .
W5 O38 1.64(4) .
W5 O56 1.88(2) .
W5 O51 1.90(3) .
W5 O55 1.94(3) .
W5 O57 1.94(3) .
W5 O71 2.419(19) .
W6 O39 1.69(3) .
W6 O52 1.80(3) .
W6 O56 1.81(2) .
W6 O58 1.99(3) .
W6 O59 2.04(2) .
W6 O72 2.39(2) .
W7 O40 1.71(3) .
W7 O62 1.84(2) .
W7 O64 1.90(3) .
W7 O63 1.93(2) .
W7 O60 1.96(2) .
W7 O73 2.35(2) .
W8 O41 1.72(4) .
W8 O61 1.87(3) .
W8 O62 1.87(2) .
W8 O67 1.96(3) .
W8 O58 1.98(3) .
W8 O72 2.34(2) .
W9 O42 1.70(3) .
W9 O53 1.77(3) .
W9 O65 1.84(3) .
W9 O48 1.94(3) .
W9 O63 2.00(3) .
W9 O73 2.36(2) .
W10 O43 1.69(3) .
W10 O66 1.80(3) .
W10 O57 1.90(3) .
W10 O69 1.91(2) .
W10 O54 1.99(3) .
W10 O71 2.422(19) .
W11 O44 1.73(3) .
W11 O68 1.80(3) .
W11 O69 1.82(2) .
W11 O64 1.98(3) .
W11 O65 1.99(3) .
W11 O73 2.37(2) .
W12 O45 1.72(3) .
W12 O59 1.88(2) .
W12 O66 1.89(3) .
W12 O67 1.94(3) .
W12 O68 1.94(3) .
W12 O72 2.36(2) .
O45 K1 2.63(3) 1_565
B1 O71 1.40(4) .
B1 O73 1.57(5) .
B1 O72 1.60(4) .
B1 O70 1.62(4) .
O74 H74A 0.8708 .
O74 H74B 0.8699 .
O75 H75A 0.8700 .
O75 H75B 0.8699 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6A O22 0.87 2.05 2.91(2) 174 4_545
O7 H7A O75 0.87 1.99 2.70(5) 138 1_655
O8 H8A O48 0.87 2.56 3.26(4) 138 .
O15 H15A O60 0.87 2.30 3.02(5) 140 2_554
O22 H22A O6 0.87 2.05 2.91(2) 171 4_444
O23 H23A O59 0.87 2.21 2.85(3) 131 1_545
O24 H24A O46 0.87 2.19 2.97(4) 149 .
O25 H25A O69 0.87 2.56 3.07(4) 118 4_454
O30 H30A O47 0.87 2.50 3.02(4) 119 2_554
O31 H31A O13 0.87 2.43 3.20(4) 148 .
O32 H32A O74 0.87 1.95 2.76(5) 153 2_564
O33 H33A O67 0.87 2.43 3.18(4) 145 2_564
C10 H10 O42 0.95 2.56 3.30(5) 134 .
C17 H17 O40 0.95 2.51 3.33(5) 145 2_554
O74 H74A O35 0.87 1.99 2.84(5) 166 2_565
O74 H74B O54 0.87 2.15 3.01(5) 177 3_455
O75 H75A O7 0.87 1.83 2.70(5) 179 1_455
O75 H75B O42 0.87 2.08 2.82(5) 144 1_455
