#------------------------------------------------------------------------------
#$Date: 2024-03-12 11:54:07 +0200 (Tue, 12 Mar 2024) $
#$Revision: 290444 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/45/7224542.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_7224542
loop_
_publ_author_name
'Reddy, Pulikanti Guruprasad'
'Mamidi, Narsimha'
'Pradeep, Chullikkattil P.'
_publ_section_title
;
 An organic--inorganic hybrid supramolecular framework material based on a
 [P2W18O62]6−cluster and Yb & Na complexes of
 pyridine-2,6-dicarboxylic acid: a catalyst for selective oxidation of
 sulfides in water with H2O2
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4272
_journal_paper_doi               10.1039/C5CE02546J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C56 H80 N8 Na4 O116 P2 W18 Yb2'
_chemical_formula_sum            'C56 H80 N8 Na4 O116 P2 W18 Yb2'
_chemical_formula_weight         6530.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-12-24 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.071(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2405(16)
_cell_length_b                   35.036(2)
_cell_length_c                   22.8447(14)
_cell_measurement_reflns_used    5329
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.9200
_cell_measurement_theta_min      2.3550
_cell_volume                     14327.8(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014) and OlEX2'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0903
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            23691
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.401
_diffrn_reflns_theta_min         1.817
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    15.827
_exptl_absorpt_correction_T_max  0.292
_exptl_absorpt_correction_T_min  0.016
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    3.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11784
_exptl_crystal_size_max          0.4668
_exptl_crystal_size_mid          0.0692
_exptl_crystal_size_min          0.0437
_refine_diff_density_max         7.785
_refine_diff_density_min         -4.047
_refine_diff_density_rms         0.657
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     864
_refine_ls_number_reflns         15635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0849
_refine_ls_shift/su_max          0.197
_refine_ls_shift/su_mean         0.065
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1626P)²+1120.9960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2288
_refine_ls_wR_factor_ref         0.2872
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10879
_reflns_number_total             15635
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce02546j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
         Adding full bibliography for 7224542.cif.

2024-03-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C28 H40 N4 Na2 O58 P W9 Yb'
_cod_original_formula_weight         3265.28
_cod_original_formula_moiety         'C28 H40 N4 Na2 O58 P W9 Yb'
_cod_original_formula_units_Z            8
_cod_original_cell_volume        14327.7(18)
_cod_database_code               7224542
_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.
;
_shelxl_version_number           2014-3
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'
'-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
W6 W 0.01293(5) 0.57936(2) 0.58028(4) 0.0248(2) Uani 1 1 d . .
W5 W -0.04582(5) 0.67001(2) 0.63752(4) 0.0246(2) Uani 1 1 d . .
W4 W -0.13497(5) 0.66988(2) 0.75371(4) 0.0257(2) Uani 1 1 d . .
W8 W 0.19319(5) 0.57969(3) 0.68902(4) 0.0266(2) Uani 1 1 d . .
W7 W -0.04182(6) 0.49699(2) 0.63239(4) 0.0274(2) Uani 1 1 d . .
W1 W -0.18574(5) 0.60759(3) 0.54850(4) 0.0278(2) Uani 1 1 d . .
W9 W 0.13918(5) 0.49705(3) 0.74098(4) 0.0283(2) Uani 1 1 d . .
W2 W -0.28212(5) 0.61164(3) 0.66025(4) 0.0289(2) Uani 1 1 d . .
W3 W -0.23783(5) 0.52611(3) 0.60865(4) 0.0307(2) Uani 1 1 d . .
Yb1 Yb 0.02681(6) 0.78954(3) 0.44552(4) 0.0326(3) Uani 1 1 d . .
P1 P -0.0944(3) 0.58212(13) 0.6930(2) 0.0146(10) Uani 1 1 d . .
O17 O -0.0379(9) 0.5617(4) 0.6637(6) 0.027(3) Uani 1 1 d . .
O23 O 0.2524(9) 0.5857(5) 0.6413(7) 0.033(4) Uiso 1 1 d . .
O7 O -0.1705(10) 0.5815(4) 0.6467(6) 0.029(4) Uani 1 1 d . .
O15 O 0.0437(10) 0.5865(4) 0.5160(9) 0.042(5) Uani 1 1 d . .
O14 O 0.0064(8) 0.6290(4) 0.6090(6) 0.025(3) Uani 1 1 d . .
O3 O -0.2705(10) 0.6245(5) 0.5829(7) 0.035(4) Uani 1 1 d . .
O20 O 0.1029(10) 0.5717(4) 0.6304(7) 0.031(4) Uani 1 1 d . .
O9 O -0.0974(8) 0.5867(4) 0.5453(7) 0.026(3) Uiso 1 1 d . .
O25 O 0.2000(9) 0.5261(5) 0.6975(7) 0.031(4) Uani 1 1 d . .
O36 O -0.0638(9) 0.7831(5) 0.3528(8) 0.036(4) Uani 1 1 d . .
O40 O 0.0894(9) 0.7633(5) 0.3764(7) 0.033(4) Uani 1 1 d . .
O10 O -0.1326(9) 0.6491(4) 0.5892(6) 0.024(3) Uani 1 1 d . .
O35 O -0.1799(9) 0.7786(5) 0.3052(7) 0.033(4) Uani 1 1 d . .
H35 H -0.1609 0.7772 0.2755 0.049 Uiso 1 1 calc R U
O19 O -0.1023(8) 0.6953(4) 0.6892(6) 0.024(3) Uani 1 1 d . .
O21 O 0.0586(9) 0.4979(4) 0.6787(7) 0.032(4) Uani 1 1 d . .
O8 O -0.2196(9) 0.6499(4) 0.6960(7) 0.030(4) Uani 1 1 d . .
O31 O -0.0011(14) 0.6660(6) 0.4666(12) 0.068(6) Uani 1 1 d . .
O27 O 0.2123(9) 0.5088(5) 0.8123(8) 0.038(4) Uani 1 1 d . .
O41 O 0.0390(11) 0.5480(5) 0.3956(7) 0.037(4) Uani 1 1 d . .
O16 O -0.0077(9) 0.5251(4) 0.5739(7) 0.030(3) Uani 1 1 d . .
O1 O -0.2943(9) 0.4907(5) 0.5758(8) 0.037(4) Uani 1 1 d . .
O22 O 0.1557(9) 0.6293(4) 0.6987(6) 0.030(3) Uani 1 1 d . .
O5 O -0.2094(10) 0.6250(5) 0.4784(7) 0.035(4) Uani 1 1 d . .
O28 O 0.2604(9) 0.5874(5) 0.7622(8) 0.038(4) Uani 1 1 d . .
O13 O 0.0415(8) 0.6761(4) 0.6981(6) 0.022(3) Uani 1 1 d . .
N3 N 0.0586(12) 0.8349(7) 0.3731(9) 0.040(5) Uani 1 1 d . .
O2 O -0.3103(9) 0.5604(5) 0.6297(7) 0.036(4) Uani 1 1 d . .
O18 O -0.0735(8) 0.4880(4) 0.7067(6) 0.026(3) Uiso 1 1 d . .
O26 O 0.1713(10) 0.4520(5) 0.7323(7) 0.039(4) Uani 1 1 d . .
Na1 Na 0.0383(14) 0.6136(4) 0.4216(6) 0.113(8) Uani 1 1 d . .
O33 O -0.0629(13) 0.8094(7) 0.6089(8) 0.063(6) Uani 1 1 d . .
H33 H -0.1070 0.8144 0.6080 0.094 Uiso 1 1 calc R U
O12 O -0.0317(10) 0.7069(4) 0.5932(6) 0.031(4) Uani 1 1 d . .
O6 O -0.1418(9) 0.5096(5) 0.5983(7) 0.032(4) Uani 1 1 d . .
O37 O -0.0159(13) 0.9149(5) 0.4307(10) 0.053(5) Uani 1 1 d . .
H37 H -0.0364 0.9166 0.4596 0.080 Uiso 1 1 calc R U
N2 N -0.1037(10) 0.7903(5) 0.4545(8) 0.028(4) Uani 1 1 d . .
O32 O -0.0153(9) 0.7267(5) 0.4422(8) 0.038(4) Uani 1 1 d . .
O34 O 0.0091(12) 0.7941(6) 0.5448(8) 0.047(5) Uani 1 1 d . .
O38 O -0.0085(12) 0.8533(5) 0.4595(8) 0.044(5) Uani 1 1 d . .
O39 O 0.1377(10) 0.7655(6) 0.2930(7) 0.041(4) Uani 1 1 d . .
H39 H 0.1442 0.7427 0.3007 0.061 Uiso 1 1 calc R U
N1 N 0.1117(10) 0.7449(5) 0.5052(8) 0.027(4) Uiso 1 1 d . .
O4 O -0.2351(8) 0.5591(5) 0.5402(7) 0.029(3) Uani 1 1 d . .
O30 O 0.1387(12) 0.8168(6) 0.4895(8) 0.050(5) Uani 1 1 d . .
C9 C -0.1208(18) 0.7952(7) 0.5087(10) 0.041(7) Uani 1 1 d . .
O29 O 0.2470(14) 0.8154(7) 0.5570(11) 0.073(7) Uani 1 1 d . .
H29 H 0.2475 0.8380 0.5482 0.109 Uiso 1 1 calc R U
C12 C -0.2342(15) 0.7867(7) 0.4120(13) 0.041(6) Uani 1 1 d . .
H12 H -0.2725 0.7834 0.3791 0.049 Uiso 1 1 calc R U
C10 C -0.1938(17) 0.7965(7) 0.5171(10) 0.038(6) Uani 1 1 d . .
H10 H -0.2044 0.8001 0.5550 0.046 Uiso 1 1 calc R U
C13 C -0.1574(18) 0.7865(6) 0.4065(13) 0.045(7) Uani 1 1 d . .
C18 C 0.0917(16) 0.8847(9) 0.2882(12) 0.047(7) Uani 1 1 d . .
H18 H 0.1026 0.9019 0.2600 0.057 Uiso 1 1 calc R U
C6 C 0.0920(15) 0.7094(7) 0.5088(11) 0.039(6) Uani 1 1 d . .
C2 C 0.1754(13) 0.7586(7) 0.5380(11) 0.035(5) Uani 1 1 d . .
C5 C 0.1360(16) 0.6846(7) 0.5479(13) 0.045(7) Uani 1 1 d . .
H5 H 0.1217 0.6593 0.5512 0.054 Uiso 1 1 calc R U
C11 C -0.2491(19) 0.7923(8) 0.4692(13) 0.050(8) Uani 1 1 d . .
H11 H -0.2984 0.7931 0.4743 0.060 Uiso 1 1 calc R U
C4 C 0.2002(19) 0.6980(10) 0.5813(15) 0.060(9) Uani 1 1 d . .
H4 H 0.2313 0.6818 0.6071 0.072 Uiso 1 1 calc R U
C1 C 0.1874(19) 0.7999(8) 0.5283(13) 0.049(7) Uani 1 1 d . .
C19 C 0.1091(15) 0.8475(9) 0.2857(11) 0.044(7) Uani 1 1 d . .
H19 H 0.1331 0.8388 0.2558 0.052 Uiso 1 1 calc R U
O11 O -0.0738(8) 0.6237(4) 0.7058(6) 0.024(3) Uani 1 1 d . .
O24 O 0.1096(8) 0.5613(4) 0.7518(6) 0.020(3) Uani 1 1 d . .
C21 C 0.1083(12) 0.7810(7) 0.3320(10) 0.030(5) Uani 1 1 d . .
C8 C -0.0547(17) 0.7978(9) 0.5583(12) 0.048(7) Uani 1 1 d . .
C7 C 0.0215(15) 0.6995(8) 0.4694(13) 0.044(7) Uani 1 1 d . .
C20 C 0.0910(14) 0.8216(6) 0.3282(11) 0.034(6) Uani 1 1 d . .
C14 C -0.1287(16) 0.7838(7) 0.3515(13) 0.040(6) Uani 1 1 d . .
C15 C 0.0040(16) 0.8801(8) 0.4249(12) 0.042(6) Uani 1 1 d . .
C3 C 0.2197(16) 0.7358(9) 0.5771(11) 0.044(7) Uani 1 1 d . .
H3 H 0.2629 0.7454 0.6010 0.053 Uiso 1 1 calc R U
C17 C 0.0570(16) 0.8969(8) 0.3341(15) 0.052(8) Uani 1 1 d . .
H17 H 0.0440 0.9225 0.3362 0.063 Uiso 1 1 calc R U
C16 C 0.0414(17) 0.8719(7) 0.3763(13) 0.044(6) Uani 1 1 d . .
O43 O 0.172(2) 0.6123(13) 0.440(2) 0.152(17) Uani 1 1 d . .
O44 O -0.105(2) 0.6078(11) 0.382(2) 0.138(15) Uani 1 1 d . .
O50 O 0.1812(10) 0.7070(5) 0.7204(8) 0.036(4) Uani 1 1 d . .
O51 O 0.3671(8) 0.6298(5) 0.8382(7) 0.037(4) Uani 1 1 d . .
C22 C -0.350(4) 0.496(2) 0.400(3) 0.14(2) Uiso 1 1 d . .
O55 O 0.842(2) 0.6921(12) 0.4185(18) 0.120(12) Uani 1 1 d G .
H55A H 0.8569 0.6691 0.4191 0.181 Uiso 1 1 d G U
H55B H 0.8395 0.7013 0.3837 0.181 Uiso 1 1 d G U
C26 C -0.131(2) 0.5339(11) 0.4336(17) 0.071(10) Uiso 1 1 d . .
H26 H -0.0823 0.5426 0.4392 0.085 Uiso 1 1 calc R U
O58 O 0.832(3) 0.6944(16) 0.2311(14) 0.16(2) Uani 1 1 d G .
H58A H 0.8401 0.7128 0.2088 0.238 Uiso 1 1 d G U
H58B H 0.8237 0.6741 0.2103 0.238 Uiso 1 1 d G U
C24 C -0.221(2) 0.4887(11) 0.4479(16) 0.063(9) Uiso 1 1 d . .
H24 H -0.2350 0.4660 0.4635 0.076 Uiso 1 1 calc R U
O45 O -0.232(2) 0.6092(10) 0.3384(15) 0.125(14) Uani 1 1 d . .
O56 O 0.958(3) 0.7051(10) 0.2968(16) 0.114(12) Uani 1 1 d G .
H56A H 0.9407 0.7136 0.3260 0.170 Uiso 1 1 d G U
H56B H 0.9933 0.7197 0.2904 0.170 Uiso 1 1 d G U
C25 C -0.144(2) 0.5027(10) 0.4593(16) 0.062(9) Uiso 1 1 d . .
H25 H -0.1057 0.4895 0.4840 0.074 Uiso 1 1 calc R U
N4 N -0.258(2) 0.5427(11) 0.3871(16) 0.083(10) Uiso 1 1 d . .
O54 O 0.331(7) 0.593(4) 0.509(5) 0.80(15) Uani 1 1 d G .
H54A H 0.2855 0.5875 0.5088 1.194 Uiso 1 1 d G U
H54B H 0.3587 0.5795 0.5357 1.194 Uiso 1 1 d G U
C23 C -0.269(2) 0.5116(12) 0.4131(18) 0.076(10) Uiso 1 1 d . .
O47 O -0.368(3) 0.4720(16) 0.4345(19) 0.16(2) Uani 1 1 d . .
H47 H -0.4117 0.4661 0.4233 0.245 Uiso 1 1 calc R U
O46 O -0.4010(12) 0.5198(8) 0.3635(10) 0.071(7) Uani 1 1 d . .
C27 C -0.185(2) 0.5555(12) 0.3984(18) 0.078(11) Uiso 1 1 d . .
C28 C -0.172(3) 0.5933(14) 0.369(2) 0.082(11) Uiso 1 1 d . .
O53 O 0.881(4) 0.685(2) 0.132(2) 0.19(2) Uiso 1 1 d G .
H53A H 0.8384 0.6791 0.1112 0.285 Uiso 1 1 d G U
H53B H 0.8755 0.6928 0.1659 0.285 Uiso 1 1 d G U
O42 O 0.041(4) 0.6389(10) 0.3306(19) 0.19(3) Uani 1 1 d . .
Na2 Na -0.3581(15) 0.5822(7) 0.3220(9) 0.130(9) Uani 1 1 d . .
O49 O -0.367(3) 0.6168(13) 0.405(2) 0.152(16) Uiso 1 1 d . .
O57 O 0.632(3) 0.4839(19) 0.233(2) 0.162(17) Uiso 1 1 d G .
H57A H 0.6483 0.5061 0.2432 0.243 Uiso 1 1 d G U
H57B H 0.6471 0.4775 0.2011 0.243 Uiso 1 1 d G U
O48 O -0.337(4) 0.5531(19) 0.229(3) 0.22(2) Uiso 1 1 d . .
O52 O 0.8984(16) 0.9299(9) 0.5083(14) 0.083(8) Uiso 1 1 d G .
H52A H 0.8892 0.9537 0.5097 0.125 Uiso 1 1 d G U
H52B H 0.8615 0.9173 0.5159 0.125 Uiso 1 1 d G 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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
O15 W6 O20 99.1(8) . .
O15 W6 O14 102.8(7) . .
O20 W6 O14 91.6(7) . .
O15 W6 O16 99.9(7) . .
O20 W6 O16 92.3(7) . .
O14 W6 O16 156.1(6) . .
O15 W6 O9 96.2(8) . .
O20 W6 O9 164.7(6) . .
O14 W6 O9 84.0(6) . .
O16 W6 O9 86.0(6) . .
O15 W6 O17 172.1(7) . .
O20 W6 O17 84.3(6) . .
O14 W6 O17 84.2(6) . .
O16 W6 O17 72.7(6) . .
O9 W6 O17 80.7(6) . .
O12 W5 O10 98.8(7) . .
O12 W5 O14 103.1(7) . .
O10 W5 O14 85.8(6) . .
O12 W5 O13 98.4(7) . .
O10 W5 O13 162.2(6) . .
O14 W5 O13 86.0(6) . .
O12 W5 O19 100.2(7) . .
O10 W5 O19 92.8(6) . .
O14 W5 O19 156.6(6) . .
O13 W5 O19 88.5(6) . .
O12 W5 O11 172.9(6) . .
O10 W5 O11 81.8(6) . .
O14 W5 O11 84.0(6) . .
O13 W5 O11 81.7(6) . .
O19 W5 O11 72.7(5) . .
O50 W4 O13 99.3(8) 2_556 2_556
O50 W4 O22 102.0(7) 2_556 2_556
O13 W4 O22 90.6(7) 2_556 2_556
O50 W4 O19 99.2(7) 2_556 .
O13 W4 O19 90.9(6) 2_556 .
O22 W4 O19 158.2(6) 2_556 .
O50 W4 O8 97.3(8) 2_556 .
O13 W4 O8 163.3(6) 2_556 .
O22 W4 O8 84.1(7) 2_556 .
O19 W4 O8 88.3(6) . .
O50 W4 O11 172.1(7) 2_556 .
O13 W4 O11 83.9(6) 2_556 .
O22 W4 O11 85.1(6) 2_556 .
O19 W4 O11 73.4(5) . .
O8 W4 O11 79.9(6) . .
O23 W8 O25 98.8(7) . .
O23 W8 O28 99.6(8) . .
O25 W8 O28 91.9(8) . .
O23 W8 O22 104.5(7) . .
O25 W8 O22 156.5(6) . .
O28 W8 O22 87.3(7) . .
O23 W8 O20 97.8(7) . .
O25 W8 O20 87.6(7) . .
O28 W8 O20 162.5(6) . .
O22 W8 O20 86.3(6) . .
O23 W8 O24 171.3(6) . .
O25 W8 O24 72.9(5) . .
O28 W8 O24 83.6(6) . .
O22 W8 O24 83.7(6) . .
O20 W8 O24 79.5(5) . .
O41 W7 O16 100.4(7) 5_566 .
O41 W7 O6 99.1(8) 5_566 .
O16 W7 O6 90.6(7) . .
O41 W7 O18 102.5(7) 5_566 .
O16 W7 O18 157.0(6) . .
O6 W7 O18 88.4(7) . .
O41 W7 O21 97.3(8) 5_566 .
O16 W7 O21 88.4(7) . .
O6 W7 O21 163.5(6) . .
O18 W7 O21 86.1(7) . .
O41 W7 O17 173.7(7) 5_566 .
O16 W7 O17 73.5(6) . .
O6 W7 O17 82.6(6) . .
O18 W7 O17 83.6(6) . .
O21 W7 O17 81.3(6) . .
O5 W1 O9 100.2(8) . .
O5 W1 O10 101.6(7) . .
O9 W1 O10 87.4(7) . .
O5 W1 O4 101.4(8) . .
O9 W1 O4 92.5(7) . .
O10 W1 O4 156.6(6) . .
O5 W1 O3 101.1(8) . .
O9 W1 O3 158.6(7) . .
O10 W1 O3 86.5(6) . .
O4 W1 O3 85.1(7) . .
O5 W1 O7 172.0(8) . .
O9 W1 O7 86.4(6) . .
O10 W1 O7 82.9(6) . .
O4 W1 O7 73.8(6) . .
O3 W1 O7 72.4(6) . .
O26 W9 O21 99.5(8) . .
O26 W9 O18 101.1(8) . 2_556
O21 W9 O18 89.0(7) . 2_556
O26 W9 O25 100.7(8) . .
O21 W9 O25 92.7(7) . .
O18 W9 O25 157.5(6) 2_556 .
O26 W9 O27 95.7(8) . .
O21 W9 O27 164.6(7) . .
O18 W9 O27 85.4(7) 2_556 .
O25 W9 O27 87.1(7) . .
O26 W9 O24 173.1(7) . .
O21 W9 O24 84.3(6) . .
O18 W9 O24 84.7(6) 2_556 .
O25 W9 O24 73.2(6) . .
O27 W9 O24 80.9(6) . .
O51 W2 O8 102.1(8) 2_556 .
O51 W2 O3 101.5(8) 2_556 .
O8 W2 O3 94.1(7) . .
O51 W2 O28 100.1(7) 2_556 2_556
O8 W2 O28 85.0(7) . 2_556
O3 W2 O28 158.1(8) . 2_556
O51 W2 O2 100.1(8) 2_556 .
O8 W2 O2 157.1(7) . .
O3 W2 O2 87.3(7) . .
O28 W2 O2 85.3(7) 2_556 .
O51 W2 O7 172.3(7) 2_556 .
O8 W2 O7 84.8(6) . .
O3 W2 O7 74.2(7) . .
O28 W2 O7 83.9(6) 2_556 .
O2 W2 O7 73.6(6) . .
O1 W3 O27 102.0(8) . 2_556
O1 W3 O6 102.6(8) . .
O27 W3 O6 87.5(7) 2_556 .
O1 W3 O2 100.4(8) . .
O27 W3 O2 91.0(7) 2_556 .
O6 W3 O2 156.7(7) . .
O1 W3 O4 100.7(8) . .
O27 W3 O4 157.2(7) 2_556 .
O6 W3 O4 85.1(6) . .
O2 W3 O4 87.4(7) . .
O1 W3 O7 172.1(7) . .
O27 W3 O7 84.0(6) 2_556 .
O6 W3 O7 82.5(6) . .
O2 W3 O7 74.2(6) . .
O4 W3 O7 73.6(6) . .
O30 Yb1 O40 87.1(6) . .
O30 Yb1 O32 131.7(7) . .
O40 Yb1 O32 78.7(6) . .
O30 Yb1 O34 80.0(7) . .
O40 Yb1 O34 149.5(6) . .
O32 Yb1 O34 89.4(7) . .
O30 Yb1 O38 77.9(7) . .
O40 Yb1 O38 130.7(6) . .
O32 Yb1 O38 143.3(7) . .
O34 Yb1 O38 73.4(6) . .
O30 Yb1 N1 66.8(7) . .
O40 Yb1 N1 77.4(6) . .
O32 Yb1 N1 65.1(6) . .
O34 Yb1 N1 72.2(6) . .
O38 Yb1 N1 134.0(7) . .
O30 Yb1 N2 139.4(7) . .
O40 Yb1 N2 133.1(6) . .
O32 Yb1 N2 72.0(6) . .
O34 Yb1 N2 66.4(7) . .
O38 Yb1 N2 71.4(7) . .
N1 Yb1 N2 119.3(6) . .
O30 Yb1 O36 144.6(6) . .
O40 Yb1 O36 73.2(6) . .
O32 Yb1 O36 73.7(6) . .
O34 Yb1 O36 130.4(7) . .
O38 Yb1 O36 92.7(6) . .
N1 Yb1 O36 133.0(6) . .
N2 Yb1 O36 64.0(6) . .
O30 Yb1 N3 73.7(7) . .
O40 Yb1 N3 65.4(7) . .
O32 Yb1 N3 135.5(7) . .
O34 Yb1 N3 134.6(7) . .
O38 Yb1 N3 65.3(7) . .
N1 Yb1 N3 126.2(7) . .
N2 Yb1 N3 114.5(7) . .
O36 Yb1 N3 71.4(7) . .
O30 Yb1 C1 19.4(7) . .
O40 Yb1 C1 86.1(7) . .
O32 Yb1 C1 112.8(7) . .
O34 Yb1 C1 72.7(8) . .
O38 Yb1 C1 93.1(7) . .
N1 Yb1 C1 47.6(7) . .
N2 Yb1 C1 138.8(7) . .
O36 Yb1 C1 156.9(7) . .
N3 Yb1 C1 90.9(8) . .
O30 Yb1 C7 112.8(7) . .
O40 Yb1 C7 76.1(6) . .
O32 Yb1 C7 19.0(7) . .
O34 Yb1 C7 83.6(7) . .
O38 Yb1 C7 152.8(7) . .
N1 Yb1 C7 46.2(7) . .
N2 Yb1 C7 86.3(7) . .
O36 Yb1 C7 91.1(7) . .
N3 Yb1 C7 140.7(7) . .
C1 Yb1 C7 93.8(7) . .
O17 P1 O11 112.0(8) . .
O17 P1 O24 112.9(8) . 2_556
O11 P1 O24 112.0(8) . 2_556
O17 P1 O7 106.5(9) . .
O11 P1 O7 107.2(8) . .
O24 P1 O7 105.7(8) 2_556 .
P1 O17 W6 129.9(8) . .
P1 O17 W7 126.9(9) . .
W6 O17 W7 90.1(5) . .
P1 O7 W2 125.1(8) . .
P1 O7 W3 125.8(8) . .
W2 O7 W3 90.9(6) . .
P1 O7 W1 123.6(9) . .
W2 O7 W1 90.2(5) . .
W3 O7 W1 90.6(5) . .
W6 O15 Na1 154.0(12) . .
W6 O14 W5 152.9(9) . .
W2 O3 W1 123.1(10) . .
W6 O20 W8 162.5(9) . .
W1 O9 W6 150.3(9) . .
W8 O25 W9 123.3(7) . .
C14 O36 Yb1 122.0(18) . .
C21 O40 Yb1 126.0(15) . .
W1 O10 W5 151.1(9) . .
C14 O35 H35 109.5 . .
W4 O19 W5 122.8(7) . .
W9 O21 W7 163.1(10) . .
W2 O8 W4 154.0(10) . .
C7 O31 Na1 131(2) . .
W3 O27 W9 151.6(9) 2_556 .
W7 O41 Na1 172.0(10) 5_566 .
W7 O16 W6 123.5(8) . .
W4 O22 W8 151.8(8) 2_556 .
W8 O28 W2 148.7(9) . 2_556
W4 O13 W5 163.6(9) 2_556 .
C16 N3 C20 121(2) . .
C16 N3 Yb1 120.3(18) . .
C20 N3 Yb1 118.7(16) . .
W3 O2 W2 121.3(9) . .
W9 O18 W7 150.8(9) 2_556 .
O42 Na1 O31 99.3(13) . .
O42 Na1 O15 176(2) . .
O31 Na1 O15 82.7(9) . .
O42 Na1 O41 98.5(12) . .
O31 Na1 O41 155.0(13) . .
O15 Na1 O41 80.5(7) . .
O42 Na1 O43 88(2) . .
O31 Na1 O43 109.5(15) . .
O15 Na1 O43 88.2(13) . .
O41 Na1 O43 88.4(14) . .
O42 Na1 O44 85(2) . .
O31 Na1 O44 80.6(13) . .
O15 Na1 O44 98.5(13) . .
O41 Na1 O44 83.7(12) . .
O43 Na1 O44 168.6(16) . .
C8 O33 H33 109.4 . .
W7 O6 W3 149.1(9) . .
C15 O37 H37 109.5 . .
C13 N2 C9 120(2) . .
C13 N2 Yb1 120.5(16) . .
C9 N2 Yb1 119.0(18) . .
C7 O32 Yb1 123.9(17) . .
C8 O34 Yb1 123.0(18) . .
C15 O38 Yb1 121.8(16) . .
C21 O39 H39 109.5 . .
C6 N1 C2 122(2) . .
C6 N1 Yb1 119.8(17) . .
C2 N1 Yb1 118.2(15) . .
W1 O4 W3 122.0(8) . .
C1 O30 Yb1 123.6(19) . .
N2 C9 C10 122(3) . .
N2 C9 C8 114(2) . .
C10 C9 C8 124(2) . .
C1 O29 H29 109.5 . .
C11 C12 C13 117(3) . .
C11 C12 H12 121.6 . .
C13 C12 H12 121.6 . .
C11 C10 C9 118(2) . .
C11 C10 H10 120.8 . .
C9 C10 H10 120.8 . .
N2 C13 C12 120(2) . .
N2 C13 C14 113(3) . .
C12 C13 C14 127(3) . .
C19 C18 C17 118(3) . .
C19 C18 H18 120.9 . .
C17 C18 H18 120.8 . .
N1 C6 C5 120(3) . .
N1 C6 C7 114(2) . .
C5 C6 C7 125(3) . .
N1 C2 C3 120(3) . .
N1 C2 C1 114(2) . .
C3 C2 C1 126(3) . .
C4 C5 C6 118(3) . .
C4 C5 H5 120.9 . .
C6 C5 H5 120.7 . .
C10 C11 C12 122(3) . .
C10 C11 H11 119.1 . .
C12 C11 H11 119.2 . .
C5 C4 C3 120(3) . .
C5 C4 H4 119.9 . .
C3 C4 H4 120.0 . .
O29 C1 O30 125(3) . .
O29 C1 C2 118(3) . .
O30 C1 C2 117(3) . .
O29 C1 Yb1 161(2) . .
O30 C1 Yb1 37.0(14) . .
C2 C1 Yb1 80.4(16) . .
C18 C19 C20 120(3) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.9 . .
P1 O11 W4 128.9(8) . .
P1 O11 W5 127.3(8) . .
W4 O11 W5 91.0(5) . .
P1 O24 W9 128.9(8) 2_556 .
P1 O24 W8 127.5(8) 2_556 .
W9 O24 W8 90.5(4) . .
O39 C21 O40 125(2) . .
O39 C21 C20 120(2) . .
O40 C21 C20 115(2) . .
O33 C8 O34 122(3) . .
O33 C8 C9 120(3) . .
O34 C8 C9 117(2) . .
O31 C7 O32 123(3) . .
O31 C7 C6 120(3) . .
O32 C7 C6 117(3) . .
O31 C7 Yb1 160(2) . .
O32 C7 Yb1 37.1(12) . .
C6 C7 Yb1 79.6(15) . .
N3 C20 C19 119(2) . .
N3 C20 C21 114(2) . .
C19 C20 C21 126(2) . .
O36 C14 O35 126(2) . .
O36 C14 C13 120(3) . .
O35 C14 C13 113(2) . .
O38 C15 O37 123(2) . .
O38 C15 C16 120(2) . .
O37 C15 C16 117(2) . .
C2 C3 C4 119(3) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C16 C17 C18 121(3) . .
C16 C17 H17 119.3 . .
C18 C17 H17 119.4 . .
N3 C16 C17 120(3) . .
N3 C16 C15 113(2) . .
C17 C16 C15 127(2) . .
C28 O44 Na1 161(4) . .
O47 C22 O46 124(7) . .
O47 C22 C23 118(7) . .
O46 C22 C23 114(6) . .
H55A O55 H55B 109.5 . .
C25 C26 C27 125(4) . .
C25 C26 H26 117.7 . .
C27 C26 H26 117.7 . .
H58A O58 H58B 109.5 . .
C23 C24 C25 114(4) . .
C23 C24 H24 123.2 . .
C25 C24 H24 123.1 . .
C28 O45 Na2 126(3) . .
H56A O56 H56B 109.5 . .
C26 C25 C24 117(4) . .
C26 C25 H25 121.6 . .
C24 C25 H25 121.5 . .
C23 N4 C27 115(4) . .
C23 N4 Na2 125(3) . .
C27 N4 Na2 120(3) . .
H54A O54 H54B 109.5 . .
N4 C23 C24 131(4) . .
N4 C23 C22 116(5) . .
C24 C23 C22 113(5) . .
C22 O47 H47 109.1 . .
C22 O46 Na2 121(4) . .
C26 C27 N4 119(4) . .
C26 C27 C28 126(4) . .
N4 C27 C28 115(4) . .
O44 C28 O45 128(5) . .
O44 C28 C27 117(4) . .
O45 C28 C27 115(4) . .
H53A O53 H53B 109.5 . .
O49 Na2 O48 171(2) . .
O49 Na2 O45 83.4(17) . .
O48 Na2 O45 89.7(18) . .
O49 Na2 N4 88.0(16) . .
O48 Na2 N4 93.8(18) . .
O45 Na2 N4 64.5(13) . .
O49 Na2 O46 94.1(15) . .
O48 Na2 O46 94.3(18) . .
O45 Na2 O46 128.0(13) . .
N4 Na2 O46 63.6(11) . .
H57A O57 H57B 109.5 . .
H52A O52 H52B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W6 O15 1.688(18) .
W6 O20 1.832(18) .
W6 O14 1.871(15) .
W6 O16 1.940(16) .
W6 O9 2.033(15) .
W6 O17 2.355(14) .
W5 O12 1.692(14) .
W5 O10 1.894(15) .
W5 O14 1.906(15) .
W5 O13 1.912(15) .
W5 O19 1.924(14) .
W5 O11 2.372(14) .
W4 O50 1.716(15) 2_556
W4 O13 1.856(15) 2_556
W4 O22 1.874(15) 2_556
W4 O19 1.912(13) .
W4 O8 1.957(16) .
W4 O11 2.351(14) .
W8 O23 1.690(16) .
W8 O25 1.889(16) .
W8 O28 1.892(18) .
W8 O22 1.894(16) .
W8 O20 1.933(18) .
W8 O24 2.373(13) .
W7 O41 1.706(15) 5_566
W7 O16 1.860(15) .
W7 O6 1.893(16) .
W7 O18 1.920(14) .
W7 O21 1.931(17) .
W7 O17 2.375(14) .
W1 O5 1.690(16) .
W1 O9 1.785(15) .
W1 O10 1.891(14) .
W1 O4 1.916(16) .
W1 O3 1.956(17) .
W1 O7 2.388(14) .
W9 O26 1.709(16) .
W9 O21 1.839(17) .
W9 O18 1.876(14) 2_556
W9 O25 1.917(15) .
W9 O27 1.941(19) .
W9 O24 2.340(14) .
W2 O51 1.683(16) 2_556
W2 O8 1.845(16) .
W2 O3 1.875(15) .
W2 O28 1.937(18) 2_556
W2 O2 1.958(17) .
W2 O7 2.367(17) .
W3 O1 1.693(16) .
W3 O27 1.877(19) 2_556
W3 O6 1.901(17) .
W3 O2 1.914(17) .
W3 O4 1.951(16) .
W3 O7 2.369(16) .
Yb1 O30 2.30(2) .
Yb1 O40 2.310(16) .
Yb1 O32 2.330(17) .
Yb1 O34 2.356(17) .
Yb1 O38 2.363(17) .
Yb1 N1 2.427(19) .
Yb1 N2 2.428(18) .
Yb1 O36 2.435(17) .
Yb1 N3 2.44(2) .
Yb1 C1 3.19(3) .
Yb1 C7 3.21(3) .
P1 O17 1.512(15) .
P1 O11 1.520(15) .
P1 O24 1.529(13) 2_556
P1 O7 1.576(18) .
O15 Na1 2.34(2) .
O36 C14 1.18(3) .
O40 C21 1.29(3) .
O35 C14 1.28(3) .
O35 H35 0.8200 .
O31 C7 1.24(3) .
O31 Na1 2.29(3) .
O27 W3 1.877(19) 2_556
O41 W7 1.706(15) 5_566
O41 Na1 2.38(2) .
O22 W4 1.874(15) 2_556
O28 W2 1.937(18) 2_556
O13 W4 1.855(14) 2_556
N3 C16 1.34(3) .
N3 C20 1.36(3) .
O18 W9 1.876(14) 2_556
Na1 O42 2.27(4) .
Na1 O43 2.40(5) .
Na1 O44 2.61(5) .
O33 C8 1.26(3) .
O33 H33 0.8200 .
O37 C15 1.29(3) .
O37 H37 0.8200 .
N2 C13 1.33(4) .
N2 C9 1.34(3) .
O32 C7 1.26(3) .
O34 C8 1.27(3) .
O38 C15 1.28(3) .
O39 C21 1.25(3) .
O39 H39 0.8200 .
N1 C6 1.30(3) .
N1 C2 1.34(3) .
O30 C1 1.27(4) .
C9 C10 1.38(4) .
C9 C8 1.49(4) .
O29 C1 1.28(4) .
O29 H29 0.8200 .
C12 C11 1.40(4) .
C12 C13 1.43(4) .
C12 H12 0.9300 .
C10 C11 1.35(4) .
C10 H10 0.9300 .
C13 C14 1.45(4) .
C18 C19 1.35(4) .
C18 C17 1.39(4) .
C18 H18 0.9300 .
C6 C5 1.39(4) .
C6 C7 1.46(4) .
C2 C3 1.35(4) .
C2 C1 1.49(4) .
C5 C4 1.35(5) .
C5 H5 0.9300 .
C11 H11 0.9300 .
C4 C3 1.38(4) .
C4 H4 0.9300 .
C19 C20 1.41(3) .
C19 H19 0.9300 .
O24 P1 1.529(13) 2_556
C21 C20 1.46(3) .
C15 C16 1.44(4) .
C3 H3 0.9300 .
C17 C16 1.37(4) .
C17 H17 0.9300 .
O44 C28 1.30(6) .
O50 W4 1.716(15) 2_556
O51 W2 1.683(16) 2_556
C22 O47 1.24(8) .
C22 O46 1.40(8) .
C22 C23 1.55(8) .
O55 H55A 0.8497 .
O55 H55B 0.8503 .
C26 C25 1.28(5) .
C26 C27 1.37(5) .
C26 H26 0.9300 .
O58 H58A 0.8500 .
O58 H58B 0.8499 .
C24 C23 1.33(5) .
C24 C25 1.46(5) .
C24 H24 0.9300 .
O45 C28 1.30(5) .
O45 Na2 2.45(6) .
O56 H56A 0.8501 .
O56 H56B 0.8501 .
C25 H25 0.9300 .
N4 C23 1.27(5) .
N4 C27 1.37(5) .
N4 Na2 2.54(4) .
O54 H54A 0.8498 .
O54 H54B 0.8499 .
O47 H47 0.8200 .
O46 Na2 2.57(4) .
C27 C28 1.53(6) .
O53 H53A 0.8501 .
O53 H53B 0.8498 .
Na2 O49 2.27(5) .
Na2 O48 2.45(7) .
O57 H57A 0.8505 .
O57 H57B 0.8492 .
O52 H52A 0.8498 .
O52 H52B 0.8503 .
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
O35 H35 O39 0.82 1.75 2.55(2) 165.4 2
O33 H33 O49 0.82 2.46 2.87(5) 112.0 7_466
O37 H37 O52 0.82 1.84 2.63(4) 162.3 1_455
O39 H39 O58 0.82 1.92 2.63(5) 143.9 2_655
O39 H39 O53 0.82 2.64 3.36(8) 147.0 2_655
O29 H29 O43 0.82 2.26 2.93(4) 139.0 7_566
C12 H12 O19 0.93 2.61 3.46(3) 151.7 7_466
C19 H19 O51 0.93 2.41 3.05(3) 125.7 7_566
C3 H3 O40 0.93 2.66 3.44(3) 141.4 7_566
O55 H55A O5 0.85 2.51 2.96(4) 114.1 1_655
O55 H55A O44 0.85 2.46 3.26(6) 159.2 1_655
C26 H26 O41 0.93 2.60 3.42(4) 146.7 .
O58 H58A O35 0.85 3.26 3.43(6) 94.5 1_655
O58 H58A O39 0.85 1.89 2.63(5) 144.5 2_655
O56 H56B O40 0.85 2.82 3.39(4) 126.4 1_655
O56 H56B O53 0.85 2.89 3.15(8) 100.0 2_755
O54 H54A O43 0.85 2.50 3.10(11) 128.3 .
O47 H47 O37 0.82 2.65 3.35(5) 145.1 3_445
O53 H53B O58 0.85 1.81 2.61(7) 154.7 .
O53 H53B O56 0.85 3.02 3.15(8) 91.2 2_755
O53 H53A O29 0.85 1.89 2.70(7) 159.6 8_565
O57 H57B O27 0.85 2.68 3.21(6) 121.4 5_666
O57 H57B O2 0.85 2.35 3.16(6) 160.6 6_665
O57 H57B O28 0.85 2.86 3.16(6) 103.3 5_666
O52 H52B O4 0.85 2.55 3.00(3) 113.8 7_566
O52 H52B O49 0.85 2.16 2.72(6) 123.0 7_566
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O11 P1 O17 W6 -50.0(14) . .
O24 P1 O17 W6 -177.5(9) 2_556 .
O7 P1 O17 W6 66.9(13) . .
O11 P1 O17 W7 -179.1(9) . .
O24 P1 O17 W7 53.4(13) 2_556 .
O7 P1 O17 W7 -62.2(11) . .
O17 P1 O7 W2 -176.0(8) . .
O11 P1 O7 W2 -56.0(10) . .
O24 P1 O7 W2 63.7(10) 2_556 .
O17 P1 O7 W3 62.0(11) . .
O11 P1 O7 W3 -178.0(9) . .
O24 P1 O7 W3 -58.3(11) 2_556 .
O17 P1 O7 W1 -57.8(11) . .
O11 P1 O7 W1 62.2(11) . .
O24 P1 O7 W1 -178.1(8) 2_556 .
O20 W6 O15 Na1 -148(2) . .
O14 W6 O15 Na1 -55(2) . .
O16 W6 O15 Na1 118(2) . .
O9 W6 O15 Na1 31(2) . .
O15 W6 O14 W5 125.8(19) . .
O20 W6 O14 W5 -134.5(18) . .
O16 W6 O14 W5 -35(3) . .
O9 W6 O14 W5 30.8(18) . .
O17 W6 O14 W5 -50.4(18) . .
O51 W2 O3 W1 -174.4(10) 2_556 .
O8 W2 O3 W1 82.4(10) . .
O28 W2 O3 W1 -4(3) 2_556 .
O2 W2 O3 W1 -74.6(10) . .
O7 W2 O3 W1 -0.9(8) . .
O15 W6 O20 W8 100(3) . .
O14 W6 O20 W8 -4(3) . .
O16 W6 O20 W8 -160(3) . .
O9 W6 O20 W8 -76(4) . .
O17 W6 O20 W8 -88(3) . .
O5 W1 O9 W6 130.5(17) . .
O10 W1 O9 W6 29.2(17) . .
O4 W1 O9 W6 -127.4(17) . .
O3 W1 O9 W6 -44(3) . .
O7 W1 O9 W6 -53.9(17) . .
O23 W8 O25 W9 -174.0(10) . .
O28 W8 O25 W9 86.0(11) . .
O22 W8 O25 W9 -2(2) . .
O20 W8 O25 W9 -76.5(10) . .
O24 W8 O25 W9 3.4(9) . .
O5 W1 O10 W5 -124.6(17) . .
O9 W1 O10 W5 -24.7(17) . .
O4 W1 O10 W5 66(3) . .
O3 W1 O10 W5 134.8(17) . .
O7 W1 O10 W5 62.1(17) . .
O12 W5 O10 W1 126.3(17) . .
O14 W5 O10 W1 23.6(17) . .
O13 W5 O10 W1 -39(3) . .
O19 W5 O10 W1 -133.0(17) . .
O11 W5 O10 W1 -60.9(16) . .
O26 W9 O21 W7 105(3) . .
O18 W9 O21 W7 4(3) 2_556 .
O25 W9 O21 W7 -154(3) . .
O27 W9 O21 W7 -65(5) . .
O24 W9 O21 W7 -81(3) . .
O51 W2 O8 W4 129.7(18) 2_556 .
O3 W2 O8 W4 -127.6(19) . .
O28 W2 O8 W4 30.4(18) 2_556 .
O2 W2 O8 W4 -35(3) . .
O7 W2 O8 W4 -53.9(18) . .
O41 W7 O16 W6 -173.8(10) 5_566 .
O6 W7 O16 W6 86.8(10) . .
O18 W7 O16 W6 0(2) . .
O21 W7 O16 W6 -76.7(10) . .
O17 W7 O16 W6 4.7(9) . .
O23 W8 O22 W4 -129(2) . 2_556
O25 W8 O22 W4 59(3) . 2_556
O28 W8 O22 W4 -29(2) . 2_556
O20 W8 O22 W4 134(2) . 2_556
O24 W8 O22 W4 54.4(19) . 2_556
O23 W8 O28 W2 133.2(19) . 2_556
O25 W8 O28 W2 -128(2) . 2_556
O22 W8 O28 W2 29(2) . 2_556
O20 W8 O28 W2 -40(4) . 2_556
O24 W8 O28 W2 -55.0(19) . 2_556
O41 W7 O6 W3 124.5(18) 5_566 .
O16 W7 O6 W3 -134.9(18) . .
O18 W7 O6 W3 22.1(18) . .
O21 W7 O6 W3 -49(4) . .
O17 W7 O6 W3 -61.6(18) . .
C13 N2 C9 C10 0(4) . .
Yb1 N2 C9 C10 179.1(17) . .
C13 N2 C9 C8 178(2) . .
Yb1 N2 C9 C8 -3(3) . .
N2 C9 C10 C11 1(4) . .
C8 C9 C10 C11 -177(3) . .
C9 N2 C13 C12 -1(3) . .
Yb1 N2 C13 C12 179.7(16) . .
C9 N2 C13 C14 177(2) . .
Yb1 N2 C13 C14 -3(3) . .
C11 C12 C13 N2 2(3) . .
C11 C12 C13 C14 -176(2) . .
C2 N1 C6 C5 1(4) . .
Yb1 N1 C6 C5 -172.6(18) . .
C2 N1 C6 C7 -179(2) . .
Yb1 N1 C6 C7 7(3) . .
C6 N1 C2 C3 -2(4) . .
Yb1 N1 C2 C3 171.9(19) . .
C6 N1 C2 C1 -179(2) . .
Yb1 N1 C2 C1 -5(3) . .
N1 C6 C5 C4 -1(4) . .
C7 C6 C5 C4 180(3) . .
C9 C10 C11 C12 0(4) . .
C13 C12 C11 C10 -1(4) . .
C6 C5 C4 C3 2(4) . .
Yb1 O30 C1 O29 -174(2) . .
Yb1 O30 C1 C2 10(3) . .
N1 C2 C1 O29 -179(3) . .
C3 C2 C1 O29 4(4) . .
N1 C2 C1 O30 -3(4) . .
C3 C2 C1 O30 -179(3) . .
N1 C2 C1 Yb1 3.4(19) . .
C3 C2 C1 Yb1 -173(3) . .
C17 C18 C19 C20 1(4) . .
O17 P1 O11 W4 -177.3(9) . .
O24 P1 O11 W4 -49.3(13) 2_556 .
O7 P1 O11 W4 66.3(12) . .
O17 P1 O11 W5 52.8(13) . .
O24 P1 O11 W5 -179.2(9) 2_556 .
O7 P1 O11 W5 -63.6(12) . .
Yb1 O40 C21 O39 -175.0(16) . .
Yb1 O40 C21 C20 3(3) . .
Yb1 O34 C8 O33 -162(2) . .
Yb1 O34 C8 C9 6(3) . .
N2 C9 C8 O33 167(3) . .
C10 C9 C8 O33 -15(4) . .
N2 C9 C8 O34 -2(4) . .
C10 C9 C8 O34 176(2) . .
Na1 O31 C7 O32 110(3) . .
Na1 O31 C7 C6 -75(4) . .
Na1 O31 C7 Yb1 108(6) . .
Yb1 O32 C7 O31 -179(2) . .
Yb1 O32 C7 C6 5(3) . .
N1 C6 C7 O31 176(3) . .
C5 C6 C7 O31 -4(4) . .
N1 C6 C7 O32 -8(3) . .
C5 C6 C7 O32 172(2) . .
N1 C6 C7 Yb1 -4.6(18) . .
C5 C6 C7 Yb1 175(2) . .
C16 N3 C20 C19 2(4) . .
Yb1 N3 C20 C19 179.4(19) . .
C16 N3 C20 C21 178(2) . .
Yb1 N3 C20 C21 -5(3) . .
C18 C19 C20 N3 -3(4) . .
C18 C19 C20 C21 -178(3) . .
O39 C21 C20 N3 180(2) . .
O40 C21 C20 N3 1(3) . .
O39 C21 C20 C19 -5(4) . .
O40 C21 C20 C19 177(2) . .
Yb1 O36 C14 O35 -176.0(17) . .
Yb1 O36 C14 C13 -3(3) . .
N2 C13 C14 O36 4(3) . .
C12 C13 C14 O36 -179(2) . .
N2 C13 C14 O35 177(2) . .
C12 C13 C14 O35 -5(3) . .
Yb1 O38 C15 O37 179(2) . .
Yb1 O38 C15 C16 -1(4) . .
N1 C2 C3 C4 3(4) . .
C1 C2 C3 C4 179(3) . .
C5 C4 C3 C2 -2(4) . .
C19 C18 C17 C16 1(5) . .
C20 N3 C16 C17 0(4) . .
Yb1 N3 C16 C17 -177(2) . .
C20 N3 C16 C15 177(2) . .
Yb1 N3 C16 C15 0(3) . .
C18 C17 C16 N3 -1(5) . .
C18 C17 C16 C15 -178(3) . .
O38 C15 C16 N3 1(4) . .
O37 C15 C16 N3 -179(3) . .
O38 C15 C16 C17 178(3) . .
O37 C15 C16 C17 -2(5) . .
C27 C26 C25 C24 2(6) . .
C23 C24 C25 C26 -2(5) . .
C27 N4 C23 C24 -3(7) . .
Na2 N4 C23 C24 -180(3) . .
C27 N4 C23 C22 -179(4) . .
Na2 N4 C23 C22 4(6) . .
C25 C24 C23 N4 2(7) . .
C25 C24 C23 C22 178(4) . .
O47 C22 C23 N4 -162(6) . .
O46 C22 C23 N4 -4(7) . .
O47 C22 C23 C24 21(8) . .
O46 C22 C23 C24 180(4) . .
O47 C22 O46 Na2 159(5) . .
C23 C22 O46 Na2 2(7) . .
C25 C26 C27 N4 -3(6) . .
C25 C26 C27 C28 178(4) . .
C23 N4 C27 C26 2(6) . .
Na2 N4 C27 C26 -180(3) . .
C23 N4 C27 C28 -178(4) . .
Na2 N4 C27 C28 -1(5) . .
Na1 O44 C28 O45 -173(7) . .
Na1 O44 C28 C27 16(13) . .
Na2 O45 C28 O44 -175(4) . .
Na2 O45 C28 C27 -3(6) . .
C26 C27 C28 O44 -6(7) . .
N4 C27 C28 O44 175(4) . .
C26 C27 C28 O45 -179(4) . .
N4 C27 C28 O45 2(6) . .
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-06-28T19:06:00+03:00
;
 Removed the '_chemical_name_systematic' data item that had an incorrect value.
;
