#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:29:33 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179633 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/97/4509712.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4509712
loop_
_publ_author_name
'Ling, Irene'
'Alias, Yatimah'
'Sobolev, Alexandre N.'
'Raston, Colin L.'
_publ_section_title
;
 Constructing Multicomponent Materials Containing Cavitands, and
 Phosphonium and Imidazolium Cations
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4497
_journal_paper_doi               10.1021/cg900710c
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety
'2(C28 H20 O16 S4), 2(C24 H20 P), C16 H20 N4, Gd, Na, 24(H2 O)'
_chemical_formula_sum            'C120 H148 Gd N4 Na O56 P2 S8'
_chemical_formula_weight         3041.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.758(2)
_cell_angle_beta                 90.418(1)
_cell_angle_gamma                104.350(1)
_cell_formula_units_Z            2
_cell_length_a                   14.6966(2)
_cell_length_b                   23.2019(4)
_cell_length_c                   24.7174(4)
_cell_measurement_reflns_used    33827
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      2.63
_cell_volume                     7479.3(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_collection
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-S, Sapphire CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            117862
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3154
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         7.059
_refine_diff_density_min         -1.793
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1610
_refine_ls_number_reflns         26324
_refine_ls_number_restraints     260
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1926
_refine_ls_R_factor_gt           0.1500
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1800P)²+120.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3651
_refine_ls_wR_factor_ref         0.3943
_reflns_number_gt                17881
_reflns_number_total             26324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900710csup1.cif
_cod_data_source_block           141108k
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4509712
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.13072(5) 0.67709(3) 0.57885(3) 0.0481(2) Uani 1 1 d D . .
O01W O 0.2691(7) 0.7316(4) 0.5478(4) 0.051(2) Uani 1 1 d . . .
O02W O 0.2220(9) 0.6022(6) 0.5700(6) 0.092(4) Uani 1 1 d . . .
O03W O 0.2422(8) 0.7234(7) 0.6626(5) 0.130(6) Uani 1 1 d DU . .
O04W O 0.1344(10) 0.7906(6) 0.6086(7) 0.101(5) Uani 1 1 d . . .
O05W O 0.1283(8) 0.6207(5) 0.4754(4) 0.072(3) Uani 1 1 d . . .
O06W O 0.0194(7) 0.5748(4) 0.5525(5) 0.059(3) Uani 1 1 d . . .
O07W O 0.0349(8) 0.7006(7) 0.6590(5) 0.077(3) Uani 1 1 d . . .
O08W O -0.0067(11) 0.6841(6) 0.5324(7) 0.105(5) Uani 1 1 d . . .
O09W O 0.150(3) 0.627(2) 0.651(2) 0.165(16) Uiso 0.50 1 d P . .
O1A O 0.5947(5) 0.8203(4) 0.3289(3) 0.0320(17) Uani 1 1 d . . .
C11A C 0.5292(7) 0.7790(5) 0.3459(4) 0.027(2) Uani 1 1 d . . .
C12A C 0.4518(8) 0.7946(5) 0.3741(4) 0.026(2) Uani 1 1 d . . .
C13A C 0.3917(8) 0.7485(5) 0.3904(5) 0.030(2) Uani 1 1 d . . .
H13A H 0.3372 0.7577 0.4085 0.035 Uiso 1 1 calc R . .
C14A C 0.4101(8) 0.6904(5) 0.3805(4) 0.031(2) Uani 1 1 d . . .
C15A C 0.4900(9) 0.6750(5) 0.3531(5) 0.034(3) Uani 1 1 d . . .
H15A H 0.5035 0.6351 0.3469 0.041 Uiso 1 1 calc R . .
C16A C 0.5480(8) 0.7202(5) 0.3355(4) 0.030(2) Uani 1 1 d . . .
S1A S 0.3397(2) 0.63743(13) 0.40917(13) 0.0346(7) Uani 1 1 d . . .
O11A O 0.3551(6) 0.5742(4) 0.3780(4) 0.046(2) Uani 1 1 d . . .
O12A O 0.3750(6) 0.6650(4) 0.4722(3) 0.0365(18) Uani 1 1 d . . .
O13A O 0.2441(6) 0.6400(4) 0.3998(4) 0.043(2) Uani 1 1 d . . .
C1A C 0.4327(8) 0.8605(5) 0.3941(5) 0.030(2) Uani 1 1 d . . .
H1AA H 0.3643 0.8548 0.3856 0.035 Uiso 1 1 calc R . .
H1AB H 0.4676 0.8847 0.3718 0.035 Uiso 1 1 calc R . .
O2A O 0.6155(5) 0.9373(4) 0.4384(3) 0.0336(18) Uani 1 1 d . . .
C21A C 0.5567(7) 0.9363(5) 0.4799(5) 0.028(2) Uani 1 1 d . . .
C22A C 0.5866(7) 0.9705(5) 0.5419(5) 0.032(3) Uani 1 1 d . . .
C23A C 0.5219(8) 0.9654(5) 0.5802(5) 0.034(3) Uani 1 1 d . . .
H23A H 0.5406 0.9882 0.6215 0.041 Uiso 1 1 calc R . .
C24A C 0.4291(7) 0.9278(4) 0.5604(4) 0.029(2) Uani 1 1 d D A .
C25A C 0.3998(7) 0.8960(5) 0.5003(5) 0.026(2) Uani 1 1 d . . .
H25A H 0.3356 0.8720 0.4868 0.032 Uiso 1 1 calc R . .
C26A C 0.4632(8) 0.8993(5) 0.4599(5) 0.028(2) Uani 1 1 d . . .
S2A S 0.3516(2) 0.91588(16) 0.61180(13) 0.0486(9) Uani 1 1 d D . .
O21A O 0.3754(9) 0.9731(5) 0.6651(4) 0.0499(19) Uiso 0.678(18) 1 d PD A 1
O22A O 0.2565(6) 0.8962(7) 0.5853(5) 0.0499(19) Uiso 0.678(18) 1 d PD A 1
O23A O 0.3721(10) 0.8610(5) 0.6222(5) 0.0499(19) Uiso 0.678(18) 1 d PD A 1
O24A O 0.3336(17) 0.8501(6) 0.6049(9) 0.0499(19) Uiso 0.322(18) 1 d PD A 2
O25A O 0.3976(12) 0.9622(10) 0.6696(4) 0.0499(19) Uiso 0.322(18) 1 d PD A 2
O26A O 0.2669(10) 0.9314(14) 0.5970(9) 0.0499(19) Uiso 0.322(18) 1 d PD A 2
C2A C 0.6887(8) 1.0080(5) 0.5644(6) 0.040(3) Uani 1 1 d . . .
H2AA H 0.7161 1.0276 0.5369 0.048 Uiso 1 1 calc R . .
H2AB H 0.6924 1.0435 0.6036 0.048 Uiso 1 1 calc R . .
O3A O 0.8020(5) 0.9531(4) 0.4775(4) 0.0359(18) Uani 1 1 d . . .
C31A C 0.7949(7) 0.9331(5) 0.5232(5) 0.033(3) Uani 1 1 d . . .
C32A C 0.8372(8) 0.8861(6) 0.5245(6) 0.039(3) Uani 1 1 d . . .
C33A C 0.8289(10) 0.8687(7) 0.5728(6) 0.049(3) Uani 1 1 d . . .
H33A H 0.8557 0.8358 0.5738 0.058 Uiso 1 1 calc R . .
C34A C 0.7812(9) 0.8996(6) 0.6196(5) 0.047(3) Uani 1 1 d D B .
C35A C 0.7389(8) 0.9447(6) 0.6169(5) 0.039(3) Uani 1 1 d . . .
H35A H 0.7051 0.9642 0.6485 0.047 Uiso 1 1 calc R . .
C36A C 0.7438(8) 0.9632(5) 0.5691(6) 0.037(3) Uani 1 1 d . . .
S3A S 0.7732(4) 0.8776(2) 0.68063(19) 0.0738(13) Uani 1 1 d D . .
O31A O 0.7792(16) 0.8144(7) 0.6605(8) 0.101(4) Uiso 0.498(13) 1 d PD B 1
O32A O 0.8486(13) 0.9229(9) 0.7228(7) 0.101(4) Uiso 0.498(13) 1 d PD B 1
O33A O 0.6857(11) 0.8852(11) 0.7004(8) 0.101(4) Uiso 0.498(13) 1 d PD B 1
O34A O 0.7838(16) 0.9341(8) 0.7307(6) 0.101(4) Uiso 0.502(13) 1 d PD B 2
O35A O 0.6848(11) 0.8326(9) 0.6704(8) 0.101(4) Uiso 0.502(13) 1 d PD B 2
O36A O 0.8471(13) 0.8483(10) 0.6790(8) 0.101(4) Uiso 0.502(13) 1 d PD B 2
C3A C 0.8928(8) 0.8526(6) 0.4758(6) 0.039(3) Uani 1 1 d . . .
H3AA H 0.9130 0.8798 0.4532 0.046 Uiso 1 1 calc R . .
H3AB H 0.9505 0.8496 0.4942 0.046 Uiso 1 1 calc R . .
O4A O 0.7543(6) 0.8327(4) 0.3894(3) 0.0349(18) Uani 1 1 d . . .
C41A C 0.7671(8) 0.7764(6) 0.3909(5) 0.033(3) Uani 1 1 d . . .
C42A C 0.7135(9) 0.7150(6) 0.3513(5) 0.037(3) Uani 1 1 d . . .
C43A C 0.7331(10) 0.6617(6) 0.3570(5) 0.040(3) Uani 1 1 d . . .
H43A H 0.6973 0.6192 0.3315 0.048 Uiso 1 1 calc R . .
C44A C 0.8008(10) 0.6686(6) 0.3973(5) 0.040(3) Uani 1 1 d . . .
C45A C 0.8538(9) 0.7291(6) 0.4356(5) 0.039(3) Uani 1 1 d . . .
H45A H 0.9015 0.7329 0.4639 0.046 Uiso 1 1 calc R . .
C46A C 0.8375(9) 0.7848(6) 0.4330(5) 0.035(3) Uani 1 1 d . . .
S4A S 0.8166(3) 0.59700(17) 0.40369(15) 0.0510(9) Uani 1 1 d . . .
O41A O 0.7701(7) 0.5428(5) 0.3527(4) 0.056(2) Uiso 1 1 d . . .
O42A O 0.9120(9) 0.6082(6) 0.4106(5) 0.078(3) Uiso 1 1 d . . .
O43A O 0.7782(8) 0.5971(6) 0.4575(5) 0.073(3) Uiso 1 1 d . . .
C4A C 0.6355(9) 0.7049(5) 0.3067(5) 0.034(3) Uani 1 1 d . . .
H4AA H 0.6185 0.6592 0.2775 0.041 Uiso 1 1 calc R . .
H4AB H 0.6578 0.7331 0.2853 0.041 Uiso 1 1 calc R . .
O1B O 0.6685(7) 0.4804(5) 0.0905(4) 0.053(2) Uani 1 1 d . . .
C11B C 0.6377(8) 0.4346(6) 0.1132(5) 0.040(3) Uani 1 1 d . . .
C12B C 0.6850(9) 0.4376(6) 0.1623(5) 0.042(3) Uani 1 1 d . . .
C13B C 0.6503(9) 0.3926(7) 0.1853(5) 0.046(3) Uani 1 1 d . . .
H13B H 0.6828 0.3951 0.2199 0.055 Uiso 1 1 calc R . .
C14B C 0.5690(9) 0.3440(7) 0.1590(6) 0.052(3) Uani 1 1 d D C .
C15B C 0.5211(9) 0.3403(8) 0.1084(7) 0.057(4) Uani 1 1 d . . .
H15B H 0.4644 0.3068 0.0904 0.068 Uiso 1 1 calc R . .
C16B C 0.5544(9) 0.3839(7) 0.0847(5) 0.041(3) Uani 1 1 d . . .
S1B S 0.5278(4) 0.2847(3) 0.1873(2) 0.0988(18) Uani 1 1 d D . .
O11B O 0.4292(10) 0.2792(12) 0.1919(12) 0.112(4) Uiso 0.55(2) 1 d PD C 1
O12B O 0.5426(19) 0.2259(7) 0.1480(9) 0.112(4) Uiso 0.55(2) 1 d PD C 1
O13B O 0.5777(16) 0.3077(10) 0.2443(7) 0.112(4) Uiso 0.55(2) 1 d PD C 1
O14B O 0.4359(13) 0.2484(12) 0.1593(12) 0.112(4) Uiso 0.45(2) 1 d PD C 2
O15B O 0.5918(17) 0.2446(11) 0.1734(13) 0.112(4) Uiso 0.45(2) 1 d PD C 2
O16B O 0.531(2) 0.3169(9) 0.2493(6) 0.112(4) Uiso 0.45(2) 1 d PD C 2
C1B C 0.7779(9) 0.4897(7) 0.1906(5) 0.048(3) Uani 1 1 d . . .
H1BA H 0.7824 0.5254 0.1774 0.057 Uiso 1 1 calc R . .
H1BB H 0.7782 0.5078 0.2341 0.057 Uiso 1 1 calc R . .
O2B O 0.8580(6) 0.4787(5) 0.0862(3) 0.050(2) Uani 1 1 d . . .
C21B C 0.8973(9) 0.4573(6) 0.1207(5) 0.042(3) Uani 1 1 d . . .
C22B C 0.9741(8) 0.4299(7) 0.1049(5) 0.046(3) Uani 1 1 d . . .
C23B C 1.0154(8) 0.4113(7) 0.1428(5) 0.047(3) Uani 1 1 d . . .
H23B H 1.0680 0.3939 0.1325 0.056 Uiso 1 1 calc R . .
C24B C 0.9812(9) 0.4176(7) 0.1957(5) 0.053(4) Uani 1 1 d . . .
C25B C 0.9055(9) 0.4430(7) 0.2113(5) 0.051(4) Uani 1 1 d . . .
H25B H 0.8821 0.4462 0.2478 0.062 Uiso 1 1 calc R . .
C26B C 0.8626(9) 0.4640(7) 0.1752(5) 0.044(3) Uani 1 1 d . . .
S2B S 1.0344(3) 0.3913(2) 0.24348(17) 0.0643(11) Uani 1 1 d . . .
O21B O 1.1074(8) 0.3658(7) 0.2149(5) 0.079(3) Uani 1 1 d . . .
O22B O 1.0748(10) 0.4491(7) 0.2978(5) 0.095(4) Uani 1 1 d . . .
O23B O 0.9603(9) 0.3443(9) 0.2534(7) 0.111(6) Uani 1 1 d . . .
C2B C 1.0114(8) 0.4225(7) 0.0450(5) 0.045(3) Uani 1 1 d . . .
H2BA H 1.0058 0.4591 0.0353 0.054 Uiso 1 1 calc R . .
H2BB H 1.0790 0.4232 0.0474 0.054 Uiso 1 1 calc R . .
O3B O 0.8473(6) 0.4099(4) -0.0248(3) 0.043(2) Uani 1 1 d . . .
C31B C 0.8736(8) 0.3560(6) -0.0350(5) 0.037(3) Uani 1 1 d . . .
C32B C 0.8192(8) 0.2961(6) -0.0784(5) 0.034(3) Uani 1 1 d . . .
C33B C 0.8474(9) 0.2411(7) -0.0872(5) 0.044(3) Uani 1 1 d . . .
H33B H 0.8105 0.2003 -0.1153 0.053 Uiso 1 1 calc R . .
C34B C 0.9277(9) 0.2435(7) -0.0565(6) 0.051(3) Uani 1 1 d D D .
C35B C 0.9795(8) 0.3023(7) -0.0136(6) 0.046(3) Uani 1 1 d . . .
H35B H 1.0335 0.3038 0.0087 0.055 Uiso 1 1 calc R . .
C36B C 0.9542(8) 0.3585(7) -0.0028(5) 0.042(3) Uani 1 1 d . . .
S3B S 0.9657(3) 0.1729(2) -0.0705(2) 0.0807(14) Uani 1 1 d D . .
O31B O 1.0310(11) 0.1869(8) -0.0227(7) 0.105(4) Uiso 0.669(13) 1 d PD D 1
O32B O 0.8830(10) 0.1230(7) -0.0768(8) 0.105(4) Uiso 0.669(13) 1 d PD D 1
O33B O 1.0066(12) 0.1603(8) -0.1245(6) 0.105(4) Uiso 0.669(13) 1 d PD D 1
O34B O 0.9053(17) 0.1223(8) -0.1184(10) 0.105(4) Uiso 0.331(13) 1 d PD D 2
O35B O 1.0608(11) 0.1880(10) -0.0821(14) 0.105(4) Uiso 0.331(13) 1 d PD D 2
O36B O 0.959(2) 0.1624(12) -0.0175(8) 0.105(4) Uiso 0.331(13) 1 d PD D 2
C3B C 0.7363(9) 0.2931(6) -0.1163(5) 0.039(3) Uani 1 1 d . . .
H3BA H 0.7314 0.2575 -0.1556 0.047 Uiso 1 1 calc R . .
H3BB H 0.7492 0.3342 -0.1221 0.047 Uiso 1 1 calc R . .
O4B O 0.6762(6) 0.3935(4) -0.0231(4) 0.0391(19) Uani 1 1 d . . .
C41B C 0.6174(8) 0.3334(6) -0.0465(5) 0.037(3) Uani 1 1 d . . .
C42B C 0.5290(9) 0.3224(7) -0.0244(5) 0.042(3) Uani 1 1 d . . .
C43B C 0.4653(9) 0.2622(7) -0.0503(6) 0.049(3) Uani 1 1 d . . .
H43B H 0.4051 0.2546 -0.0367 0.059 Uiso 1 1 calc R . .
C44B C 0.4887(9) 0.2120(7) -0.0964(5) 0.053(4) Uani 1 1 d D E .
C45B C 0.5768(9) 0.2218(6) -0.1159(5) 0.041(3) Uani 1 1 d . . .
H45B H 0.5931 0.1865 -0.1455 0.050 Uiso 1 1 calc R . .
C46B C 0.6424(9) 0.2827(6) -0.0927(5) 0.037(3) Uani 1 1 d . . .
S4B S 0.4056(3) 0.1357(2) -0.13191(18) 0.0769(13) Uani 1 1 d D . .
O41B O 0.4584(11) 0.0904(6) -0.1488(8) 0.095(3) Uiso 0.682(15) 1 d PD E 1
O42B O 0.3459(11) 0.1278(8) -0.0913(6) 0.095(3) Uiso 0.682(15) 1 d PD E 1
O43B O 0.3609(11) 0.1372(7) -0.1807(6) 0.095(3) Uiso 0.682(15) 1 d PD E 1
O44B O 0.4447(16) 0.1003(9) -0.1802(10) 0.095(3) Uiso 0.318(15) 1 d PD E 2
O45B O 0.392(2) 0.1081(10) -0.0909(9) 0.095(3) Uiso 0.318(15) 1 d PD E 2
O46B O 0.3239(12) 0.1478(9) -0.1482(14) 0.095(3) Uiso 0.318(15) 1 d PD E 2
C4B C 0.5051(10) 0.3764(8) 0.0259(6) 0.059(4) Uani 1 1 d . . .
H4BA H 0.4358 0.3665 0.0269 0.071 Uiso 1 1 calc R . .
H4BB H 0.5265 0.4175 0.0204 0.071 Uiso 1 1 calc R . .
P1 P 1.0420(2) 0.83314(17) 0.30067(13) 0.0364(7) Uani 1 1 d . . .
C111 C 0.9692(8) 0.8894(7) 0.3174(5) 0.039(3) Uani 1 1 d . . .
C112 C 0.8794(9) 0.8676(8) 0.2895(7) 0.054(4) Uani 1 1 d . . .
H112 H 0.8552 0.8239 0.2619 0.064 Uiso 1 1 calc R . .
C113 C 0.8240(10) 0.9110(10) 0.3024(9) 0.068(5) Uani 1 1 d . . .
H113 H 0.7624 0.8970 0.2819 0.082 Uiso 1 1 calc R . .
C114 C 0.8546(12) 0.9701(12) 0.3417(8) 0.073(5) Uani 1 1 d . . .
H114 H 0.8133 0.9975 0.3517 0.087 Uiso 1 1 calc R . .
C115 C 0.9501(13) 0.9949(9) 0.3704(7) 0.072(5) Uani 1 1 d . . .
H115 H 0.9741 1.0388 0.3976 0.086 Uiso 1 1 calc R . .
C116 C 1.0044(10) 0.9525(9) 0.3569(7) 0.064(4) Uani 1 1 d . . .
H116 H 1.0677 0.9669 0.3751 0.077 Uiso 1 1 calc R . .
C121 C 0.9751(8) 0.7572(6) 0.2458(5) 0.039(3) Uani 1 1 d . . .
C122 C 0.8997(9) 0.7190(7) 0.2611(6) 0.053(4) Uani 1 1 d . . .
H122 H 0.8861 0.7329 0.3010 0.064 Uiso 1 1 calc R . .
C123 C 0.8443(9) 0.6610(7) 0.2190(6) 0.049(3) Uani 1 1 d . . .
H123 H 0.7909 0.6363 0.2293 0.058 Uiso 1 1 calc R . .
C124 C 0.8675(8) 0.6393(6) 0.1614(5) 0.042(3) Uani 1 1 d . . .
H124 H 0.8312 0.5989 0.1325 0.050 Uiso 1 1 calc R . .
C125 C 0.9439(9) 0.6768(7) 0.1460(5) 0.049(3) Uani 1 1 d . . .
H125 H 0.9593 0.6618 0.1065 0.059 Uiso 1 1 calc R . .
C126 C 0.9980(8) 0.7360(7) 0.1880(5) 0.043(3) Uani 1 1 d . . .
H126 H 1.0498 0.7616 0.1774 0.051 Uiso 1 1 calc R . .
C131 C 1.1503(7) 0.8638(6) 0.2751(5) 0.036(3) Uani 1 1 d . . .
C132 C 1.1532(9) 0.9061(6) 0.2485(6) 0.048(3) Uani 1 1 d . . .
H132 H 1.0986 0.9193 0.2436 0.057 Uiso 1 1 calc R . .
C133 C 1.2382(11) 0.9299(7) 0.2285(7) 0.068(5) Uani 1 1 d . . .
H133 H 1.2411 0.9590 0.2096 0.081 Uiso 1 1 calc R . .
C134 C 1.3162(10) 0.9110(8) 0.2362(7) 0.065(5) Uani 1 1 d . . .
H134 H 1.3736 0.9273 0.2230 0.078 Uiso 1 1 calc R . .
C135 C 1.3128(9) 0.8687(10) 0.2629(6) 0.066(5) Uani 1 1 d . . .
H135 H 1.3675 0.8555 0.2678 0.080 Uiso 1 1 calc R . .
C136 C 1.2287(8) 0.8448(8) 0.2830(5) 0.054(4) Uani 1 1 d . . .
H136 H 1.2261 0.8158 0.3019 0.065 Uiso 1 1 calc R . .
C141 C 1.0748(7) 0.8181(6) 0.3643(5) 0.035(3) Uani 1 1 d . . .
C142 C 1.1014(7) 0.8693(6) 0.4192(5) 0.038(3) Uani 1 1 d . . .
H142 H 1.0978 0.9114 0.4244 0.045 Uiso 1 1 calc R . .
C143 C 1.1329(7) 0.8588(7) 0.4661(6) 0.042(3) Uani 1 1 d . . .
H143 H 1.1511 0.8936 0.5040 0.050 Uiso 1 1 calc R . .
C144 C 1.1379(8) 0.7968(8) 0.4579(6) 0.049(3) Uani 1 1 d . . .
H144 H 1.1595 0.7892 0.4902 0.059 Uiso 1 1 calc R . .
C145 C 1.1122(13) 0.7478(8) 0.4043(7) 0.069(5) Uani 1 1 d . . .
H145 H 1.1147 0.7054 0.3988 0.083 Uiso 1 1 calc R . .
C146 C 1.0824(12) 0.7589(8) 0.3574(7) 0.064(4) Uani 1 1 d . . .
H146 H 1.0667 0.7244 0.3194 0.076 Uiso 1 1 calc R . .
P2 P 0.6571(2) 0.47787(14) -0.16823(12) 0.0276(6) Uani 1 1 d . . .
C211 C 0.6119(9) 0.5065(5) -0.2182(5) 0.032(3) Uani 1 1 d . . .
C212 C 0.5161(8) 0.4886(6) -0.2353(5) 0.035(3) Uani 1 1 d . . .
H212 H 0.4740 0.4593 -0.2226 0.042 Uiso 1 1 calc R . .
C213 C 0.4814(10) 0.5135(7) -0.2711(6) 0.047(3) Uani 1 1 d . . .
H213 H 0.4157 0.5013 -0.2837 0.057 Uiso 1 1 calc R . .
C214 C 0.5433(12) 0.5556(8) -0.2877(6) 0.057(4) Uani 1 1 d . . .
H214 H 0.5194 0.5728 -0.3121 0.069 Uiso 1 1 calc R . .
C215 C 0.6374(11) 0.5744(7) -0.2714(6) 0.052(4) Uani 1 1 d . . .
H215 H 0.6781 0.6038 -0.2845 0.063 Uiso 1 1 calc R . .
C216 C 0.6732(9) 0.5509(6) -0.2362(5) 0.042(3) Uani 1 1 d . . .
H216 H 0.7391 0.5642 -0.2239 0.050 Uiso 1 1 calc R . .
C221 C 0.5681(8) 0.4116(6) -0.1638(5) 0.034(3) Uani 1 1 d . . .
C222 C 0.4914(9) 0.4249(7) -0.1328(5) 0.043(3) Uani 1 1 d . . .
H222 H 0.4876 0.4683 -0.1130 0.051 Uiso 1 1 calc R . .
C223 C 0.4214(10) 0.3735(8) -0.1316(6) 0.055(4) Uani 1 1 d . . .
H223 H 0.3699 0.3818 -0.1096 0.066 Uiso 1 1 calc R . .
C224 C 0.4251(10) 0.3094(7) -0.1622(6) 0.051(4) Uani 1 1 d . . .
H224 H 0.3755 0.2740 -0.1625 0.061 Uiso 1 1 calc R . .
C225 C 0.5020(10) 0.2989(6) -0.1916(5) 0.046(3) Uani 1 1 d . . .
H225 H 0.5064 0.2556 -0.2111 0.055 Uiso 1 1 calc R . .
C226 C 0.5733(8) 0.3490(5) -0.1938(5) 0.032(3) Uani 1 1 d . . .
H226 H 0.6249 0.3405 -0.2156 0.038 Uiso 1 1 calc R . .
C231 C 0.7597(7) 0.4495(5) -0.1922(5) 0.029(2) Uani 1 1 d . . .
C232 C 0.7808(8) 0.4349(6) -0.2497(5) 0.035(3) Uani 1 1 d . . .
H232 H 0.7421 0.4399 -0.2775 0.042 Uiso 1 1 calc R . .
C233 C 0.8603(10) 0.4128(6) -0.2654(6) 0.048(3) Uani 1 1 d . . .
H233 H 0.8754 0.4022 -0.3048 0.057 Uiso 1 1 calc R . .
C234 C 0.9163(9) 0.4060(7) -0.2263(6) 0.045(3) Uani 1 1 d . . .
H234 H 0.9715 0.3921 -0.2377 0.054 Uiso 1 1 calc R . .
C235 C 0.8925(9) 0.4195(5) -0.1686(6) 0.042(3) Uani 1 1 d . . .
H235 H 0.9300 0.4128 -0.1413 0.050 Uiso 1 1 calc R . .
C236 C 0.8163(8) 0.4419(5) -0.1520(5) 0.034(3) Uani 1 1 d . . .
H236 H 0.8017 0.4526 -0.1126 0.040 Uiso 1 1 calc R . .
C241 C 0.6902(7) 0.5413(5) -0.0955(4) 0.029(2) Uani 1 1 d . . .
C242 C 0.7221(7) 0.6064(6) -0.0885(5) 0.033(3) Uani 1 1 d . . .
H242 H 0.7205 0.6179 -0.1214 0.040 Uiso 1 1 calc R . .
C243 C 0.7563(8) 0.6540(6) -0.0311(6) 0.040(3) Uani 1 1 d . . .
H243 H 0.7781 0.6984 -0.0251 0.048 Uiso 1 1 calc R . .
C244 C 0.7587(8) 0.6374(7) 0.0163(6) 0.043(3) Uani 1 1 d . . .
H244 H 0.7830 0.6698 0.0547 0.052 Uiso 1 1 calc R . .
C245 C 0.7267(9) 0.5751(7) 0.0079(5) 0.047(3) Uani 1 1 d . . .
H245 H 0.7277 0.5644 0.0413 0.056 Uiso 1 1 calc R . .
C246 C 0.6918(9) 0.5253(6) -0.0471(5) 0.038(3) Uani 1 1 d . . .
H246 H 0.6697 0.4815 -0.0514 0.046 Uiso 1 1 calc R . .
C01 C 0.5519(13) 0.8089(7) 0.5282(9) 0.078(5) Uani 1 1 d . . .
H01A H 0.5064 0.8242 0.5552 0.116 Uiso 1 1 calc R . .
H01B H 0.5244 0.7945 0.4873 0.116 Uiso 1 1 calc R . .
H01C H 0.6097 0.8444 0.5366 0.116 Uiso 1 1 calc R . .
N01A N 0.5747(7) 0.7550(5) 0.5363(5) 0.041(2) Uani 1 1 d . . .
C02A C 0.5380(10) 0.7257(6) 0.5686(6) 0.049(3) Uani 1 1 d . . .
H02A H 0.4919 0.7375 0.5942 0.059 Uiso 1 1 calc R . .
N02A N 0.5732(10) 0.6776(6) 0.5611(5) 0.062(4) Uani 1 1 d . . .
C03A C 0.6349(15) 0.6746(8) 0.5204(9) 0.081(6) Uani 1 1 d . . .
H03A H 0.6704 0.6438 0.5060 0.097 Uiso 1 1 calc R . .
C04A C 0.6361(13) 0.7226(8) 0.5047(7) 0.072(5) Uani 1 1 d . . .
H04A H 0.6728 0.7330 0.4766 0.086 Uiso 1 1 calc R . .
C05A C 0.543(2) 0.6305(8) 0.5885(8) 0.113(9) Uani 1 1 d . . .
H05A H 0.4855 0.6371 0.6080 0.135 Uiso 1 1 calc R . .
H05B H 0.5934 0.6374 0.6189 0.135 Uiso 1 1 calc R . .
C06A C 0.5224(15) 0.5630(7) 0.5422(7) 0.074(5) Uani 1 1 d . . .
C07A C 0.4568(16) 0.5433(9) 0.4938(8) 0.085(6) Uani 1 1 d . . .
H07A H 0.4273 0.5736 0.4895 0.102 Uiso 1 1 calc R . .
C08A C 0.5664(15) 0.5189(8) 0.5479(8) 0.078(5) Uani 1 1 d . . .
H08A H 0.6123 0.5318 0.5807 0.093 Uiso 1 1 calc R . .
C01B C 0.767(3) 0.3103(14) 0.0845(16) 0.306(10) Uiso 1 1 d D . .
H01D H 0.8219 0.3212 0.1128 0.459 Uiso 1 1 calc R . .
H01E H 0.7159 0.3259 0.1058 0.459 Uiso 1 1 calc R . .
H01F H 0.7845 0.3312 0.0569 0.459 Uiso 1 1 calc R . .
N01B N 0.7348(19) 0.2405(13) 0.0519(11) 0.306(10) Uiso 1 1 d GD . .
C02B C 0.6599(19) 0.2084(12) 0.0122(14) 0.306(10) Uiso 1 1 d GD . .
H02B H 0.6174 0.2270 -0.0001 0.367 Uiso 1 1 calc R . .
N02B N 0.6544(18) 0.1459(12) -0.0073(13) 0.306(10) Uiso 1 1 d GD . .
C03B C 0.726(2) 0.1394(14) 0.0203(17) 0.306(10) Uiso 1 1 d GD . .
H03B H 0.7394 0.0996 0.0147 0.367 Uiso 1 1 calc R . .
C04B C 0.776(2) 0.1979(17) 0.0569(15) 0.306(10) Uiso 1 1 d GD . .
H04B H 0.8311 0.2075 0.0824 0.367 Uiso 1 1 calc R . .
C05B C 0.580(3) 0.0916(15) -0.0530(18) 0.306(10) Uiso 1 1 d D . .
H05C H 0.6091 0.0688 -0.0882 0.367 Uiso 1 1 calc R . .
H05D H 0.5324 0.1090 -0.0654 0.367 Uiso 1 1 calc R . .
C06B C 0.5329(19) 0.0446(8) -0.0255(8) 0.306(10) Uiso 1 1 d D . .
C07B C 0.529(4) 0.0664(4) 0.0355(8) 0.306(10) Uiso 1 1 d D . .
H07B H 0.5413 0.1115 0.0592 0.367 Uiso 1 1 calc R . .
C08B C 0.493(4) -0.0214(10) -0.0614(4) 0.306(10) Uiso 1 1 d D . .
H08B H 0.4802 -0.0353 -0.1030 0.367 Uiso 1 1 calc R . .
Na1 Na 1.0628(4) 0.0561(2) 0.0733(2) 0.0458(12) Uiso 1 1 d . . .
O10W O 0.5542(5) 0.8986(4) 0.2890(3) 0.0362(18) Uani 1 1 d . . .
O11W O -0.0025(6) 0.5116(4) 0.3950(4) 0.045(2) Uani 1 1 d . . .
O12W O 0.1695(6) 0.4770(4) 0.4874(4) 0.042(2) Uani 1 1 d . . .
O13W O 0.2203(7) 0.4680(4) 0.3776(4) 0.047(2) Uani 1 1 d . . .
O14W O 0.3204(11) 0.5846(6) 0.6528(6) 0.103(5) Uani 1 1 d . . .
O15W O 0.4251(11) 0.7547(9) 0.6826(6) 0.114(5) Uani 1 1 d . . .
O16W O 0.7958(15) 0.7798(10) 0.1413(9) 0.150(7) Uiso 1 1 d . . .
O17W O 0.6829(15) 0.7367(10) 0.7233(9) 0.147(7) Uiso 1 1 d . . .
O18W O 1.1335(16) 0.0250(11) -0.0131(10) 0.070(6) Uiso 0.50 1 d P . .
O19W O 0.941(3) 0.0516(18) -0.0028(16) 0.127(11) Uiso 0.50 1 d P . .
O20W O 0.277(2) 0.2542(14) 0.1060(13) 0.099(8) Uiso 0.50 1 d P . .
O21W O 0.213(2) 0.1673(16) -0.0190(14) 0.113(10) Uiso 0.50 1 d P . .
O22W O -0.130(2) 0.7281(14) 0.6021(13) 0.098(8) Uiso 0.50 1 d P . .
O23W O 0.072(2) 0.8616(15) 0.5970(14) 0.109(9) Uiso 0.50 1 d P . .
O24W O 0.438(3) 0.9687(18) 0.7724(16) 0.128(11) Uiso 0.50 1 d P . .
O25W O 0.042(3) 0.9296(19) 0.7159(17) 0.137(12) Uiso 0.50 1 d P F 1
O26W O 0.741(3) 0.6521(16) 0.6304(15) 0.113(10) Uiso 0.50 1 d P G 1
O27W O 0.820(3) 0.6588(18) 0.6374(17) 0.131(12) Uiso 0.50 1 d P H 2
O28W O 0.927(4) 0.003(3) 0.103(3) 0.106(18) Uiso 0.25 1 d P . .
O29W O 1.114(3) 0.015(2) 0.147(2) 0.077(13) Uiso 0.25 1 d P . .
O30W O 0.515(4) 0.878(3) 0.704(2) 0.086(14) Uiso 0.25 1 d P . .
O31W O 0.771(4) 0.254(2) 0.219(2) 0.082(14) Uiso 0.25 1 d P . .
O32W O 0.632(4) 0.943(3) 0.816(3) 0.111(19) Uiso 0.25 1 d P . .
O33W O 0.234(4) 0.953(2) 0.744(2) 0.084(14) Uiso 0.25 1 d P . .
O34W O 1.050(4) 0.060(3) -0.188(3) 0.110(19) Uiso 0.25 1 d P . .
O35W O 0.010(5) 0.845(3) 0.682(3) 0.112(19) Uiso 0.25 1 d P I 2
O36W O 0.779(4) 0.160(3) 0.242(3) 0.105(18) Uiso 0.25 1 d P . .
O37W O 0.022(5) 0.814(3) 0.748(3) 0.12(2) Uiso 0.25 1 d P . .
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'
S S 0.1246 0.1234 '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'
Na Na 0.0362 0.0249 '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
O03W Gd1 O06W 122.5(4) . .
O03W Gd1 O05W 137.1(5) . .
O06W Gd1 O05W 73.7(4) . .
O03W Gd1 O08W 146.3(5) . .
O06W Gd1 O08W 74.5(4) . .
O05W Gd1 O08W 72.7(5) . .
O03W Gd1 O02W 72.4(5) . .
O06W Gd1 O02W 74.4(4) . .
O05W Gd1 O02W 75.7(5) . .
O08W Gd1 O02W 140.6(4) . .
O03W Gd1 O07W 77.0(4) . .
O06W Gd1 O07W 79.0(4) . .
O05W Gd1 O07W 144.7(4) . .
O08W Gd1 O07W 78.7(5) . .
O02W Gd1 O07W 118.0(5) . .
O03W Gd1 O01W 76.4(4) . .
O06W Gd1 O01W 142.1(3) . .
O05W Gd1 O01W 71.6(3) . .
O08W Gd1 O01W 108.8(5) . .
O02W Gd1 O01W 82.5(4) . .
O07W Gd1 O01W 138.9(4) . .
O03W Gd1 O04W 80.5(6) . .
O06W Gd1 O04W 139.5(4) . .
O05W Gd1 O04W 113.6(5) . .
O08W Gd1 O04W 70.7(5) . .
O02W Gd1 O04W 145.7(5) . .
O07W Gd1 O04W 74.5(4) . .
O01W Gd1 O04W 70.7(4) . .
O03W Gd1 O09W 54.3(11) . .
O06W Gd1 O09W 68.2(11) . .
O05W Gd1 O09W 122.2(11) . .
O08W Gd1 O09W 131.5(11) . .
O02W Gd1 O09W 53.4(11) . .
O07W Gd1 O09W 64.8(11) . .
O01W Gd1 O09W 119.8(11) . .
O04W Gd1 O09W 123.7(11) . .
O1A C11A C16A 114.8(9) . .
O1A C11A C12A 123.9(9) . .
C16A C11A C12A 121.2(10) . .
C11A C12A C13A 118.1(9) . .
C11A C12A C1A 124.8(9) . .
C13A C12A C1A 116.8(9) . .
C14A C13A C12A 121.0(10) . .
C14A C13A H13A 119.5 . .
C12A C13A H13A 119.5 . .
C13A C14A C15A 121.0(10) . .
C13A C14A S1A 119.3(9) . .
C15A C14A S1A 119.3(9) . .
C16A C15A C14A 117.8(10) . .
C16A C15A H15A 121.1 . .
C14A C15A H15A 121.1 . .
C11A C16A C15A 120.8(10) . .
C11A C16A C4A 120.6(9) . .
C15A C16A C4A 118.5(9) . .
O13A S1A O11A 114.4(5) . .
O13A S1A O12A 112.1(5) . .
O11A S1A O12A 112.0(5) . .
O13A S1A C14A 105.5(5) . .
O11A S1A C14A 106.9(5) . .
O12A S1A C14A 105.1(5) . .
C12A C1A C26A 110.7(8) . .
C12A C1A H1AA 109.5 . .
C26A C1A H1AA 109.5 . .
C12A C1A H1AB 109.5 . .
C26A C1A H1AB 109.5 . .
H1AA C1A H1AB 108.1 . .
O2A C21A C26A 116.9(10) . .
O2A C21A C22A 123.0(9) . .
C26A C21A C22A 120.2(10) . .
C23A C22A C21A 118.3(10) . .
C23A C22A C2A 120.8(11) . .
C21A C22A C2A 120.8(10) . .
C22A C23A C24A 121.7(11) . .
C22A C23A H23A 119.2 . .
C24A C23A H23A 119.2 . .
C25A C24A C23A 119.8(10) . .
C25A C24A S2A 120.3(7) . .
C23A C24A S2A 119.7(8) . .
C26A C25A C24A 120.4(10) . .
C26A C25A H25A 119.8 . .
C24A C25A H25A 119.8 . .
C25A C26A C21A 119.6(10) . .
C25A C26A C1A 120.3(10) . .
C21A C26A C1A 120.0(10) . .
O21A S2A O22A 115.5(5) . .
O24A S2A O25A 113.4(6) . .
O24A S2A O26A 112.7(6) . .
O25A S2A O26A 110.5(6) . .
O21A S2A O23A 109.9(5) . .
O22A S2A O23A 109.0(5) . .
O24A S2A C24A 108.3(5) . .
O21A S2A C24A 108.6(5) . .
O22A S2A C24A 109.1(5) . .
O25A S2A C24A 106.5(5) . .
O26A S2A C24A 104.9(5) . .
O23A S2A C24A 104.2(4) . .
C36A C2A C22A 109.7(9) . .
C36A C2A H2AA 109.7 . .
C22A C2A H2AA 109.7 . .
C36A C2A H2AB 109.7 . .
C22A C2A H2AB 109.7 . .
H2AA C2A H2AB 108.2 . .
O3A C31A C32A 121.4(10) . .
O3A C31A C36A 116.6(10) . .
C32A C31A C36A 121.9(11) . .
C31A C32A C33A 118.7(11) . .
C31A C32A C3A 123.3(11) . .
C33A C32A C3A 117.9(11) . .
C32A C33A C34A 120.2(12) . .
C32A C33A H33A 119.9 . .
C34A C33A H33A 119.9 . .
C35A C34A C33A 120.0(12) . .
C35A C34A S3A 120.6(9) . .
C33A C34A S3A 119.4(9) . .
C34A C35A C36A 122.0(11) . .
C34A C35A H35A 119.0 . .
C36A C35A H35A 119.0 . .
C35A C36A C31A 117.1(11) . .
C35A C36A C2A 120.9(11) . .
C31A C36A C2A 121.8(12) . .
O34A S3A O35A 113.8(7) . .
O31A S3A O32A 113.8(7) . .
O31A S3A O33A 113.7(7) . .
O32A S3A O33A 110.9(7) . .
O34A S3A O36A 113.0(7) . .
O35A S3A O36A 111.0(7) . .
O31A S3A C34A 107.0(7) . .
O34A S3A C34A 107.1(7) . .
O35A S3A C34A 106.0(7) . .
O32A S3A C34A 105.4(7) . .
O33A S3A C34A 105.1(7) . .
O36A S3A C34A 105.3(7) . .
C46A C3A C32A 114.0(10) . .
C46A C3A H3AA 108.8 . .
C32A C3A H3AA 108.8 . .
C46A C3A H3AB 108.8 . .
C32A C3A H3AB 108.8 . .
H3AA C3A H3AB 107.7 . .
O4A C41A C46A 115.7(11) . .
O4A C41A C42A 121.6(11) . .
C46A C41A C42A 122.8(10) . .
C43A C42A C41A 116.3(12) . .
C43A C42A C4A 120.0(11) . .
C41A C42A C4A 123.6(10) . .
C44A C43A C42A 122.0(12) . .
C44A C43A H43A 119.0 . .
C42A C43A H43A 119.0 . .
C43A C44A C45A 121.2(11) . .
C43A C44A S4A 118.6(10) . .
C45A C44A S4A 120.1(10) . .
C44A C45A C46A 120.2(11) . .
C44A C45A H45A 119.9 . .
C46A C45A H45A 119.9 . .
C41A C46A C45A 117.6(11) . .
C41A C46A C3A 120.7(10) . .
C45A C46A C3A 121.8(11) . .
O42A S4A O41A 114.7(7) . .
O42A S4A O43A 110.1(7) . .
O41A S4A O43A 113.7(7) . .
O42A S4A C44A 103.6(7) . .
O41A S4A C44A 108.3(6) . .
O43A S4A C44A 105.5(6) . .
C42A C4A C16A 111.6(9) . .
C42A C4A H4AA 109.3 . .
C16A C4A H4AA 109.3 . .
C42A C4A H4AB 109.3 . .
C16A C4A H4AB 109.3 . .
H4AA C4A H4AB 108.0 . .
C12B C11B O1B 121.2(12) . .
C12B C11B C16B 120.5(13) . .
O1B C11B C16B 118.3(11) . .
C11B C12B C13B 119.8(12) . .
C11B C12B C1B 120.3(12) . .
C13B C12B C1B 119.9(12) . .
C12B C13B C14B 120.5(13) . .
C12B C13B H13B 119.8 . .
C14B C13B H13B 119.8 . .
C13B C14B C15B 119.9(13) . .
C13B C14B S1B 120.0(10) . .
C15B C14B S1B 120.1(11) . .
C16B C15B C14B 120.6(13) . .
C16B C15B H15B 119.7 . .
C14B C15B H15B 119.7 . .
C15B C16B C11B 118.7(12) . .
C15B C16B C4B 120.3(13) . .
C11B C16B C4B 121.0(13) . .
O14B S1B O16B 112.8(7) . .
O12B S1B O13B 112.7(7) . .
O12B S1B O11B 111.4(7) . .
O13B S1B O11B 110.1(7) . .
O14B S1B O15B 111.1(7) . .
O16B S1B O15B 110.4(7) . .
O12B S1B C14B 108.4(7) . .
O14B S1B C14B 108.0(7) . .
O16B S1B C14B 107.9(7) . .
O13B S1B C14B 107.4(7) . .
O11B S1B C14B 106.6(7) . .
O15B S1B C14B 106.4(7) . .
C26B C1B C12B 112.6(11) . .
C26B C1B H1BA 109.1 . .
C12B C1B H1BA 109.1 . .
C26B C1B H1BB 109.1 . .
C12B C1B H1BB 109.1 . .
H1BA C1B H1BB 107.8 . .
O2B C21B C26B 118.7(12) . .
O2B C21B C22B 121.8(11) . .
C26B C21B C22B 119.5(12) . .
C23B C22B C21B 120.0(11) . .
C23B C22B C2B 120.8(12) . .
C21B C22B C2B 119.2(12) . .
C22B C23B C24B 120.3(13) . .
C22B C23B H23B 119.9 . .
C24B C23B H23B 119.9 . .
C23B C24B C25B 120.5(14) . .
C23B C24B S2B 119.4(12) . .
C25B C24B S2B 120.1(10) . .
C24B C25B C26B 121.6(11) . .
C24B C25B H25B 119.2 . .
C26B C25B H25B 119.2 . .
C25B C26B C21B 118.1(12) . .
C25B C26B C1B 122.2(11) . .
C21B C26B C1B 119.5(12) . .
O21B S2B O23B 113.6(10) . .
O21B S2B O22B 109.9(8) . .
O23B S2B O22B 112.6(10) . .
O21B S2B C24B 107.2(7) . .
O23B S2B C24B 106.3(7) . .
O22B S2B C24B 106.8(8) . .
C36B C2B C22B 109.3(10) . .
C36B C2B H2BA 109.8 . .
C22B C2B H2BA 109.8 . .
C36B C2B H2BB 109.8 . .
C22B C2B H2BB 109.8 . .
H2BA C2B H2BB 108.3 . .
O3B C31B C36B 120.2(11) . .
O3B C31B C32B 119.6(11) . .
C36B C31B C32B 120.2(12) . .
C33B C32B C31B 118.1(11) . .
C33B C32B C3B 120.8(11) . .
C31B C32B C3B 121.0(11) . .
C34B C33B C32B 121.8(13) . .
C34B C33B H33B 119.1 . .
C32B C33B H33B 119.1 . .
C33B C34B C35B 119.3(13) . .
C33B C34B S3B 121.2(10) . .
C35B C34B S3B 119.5(10) . .
C36B C35B C34B 121.3(12) . .
C36B C35B H35B 119.4 . .
C34B C35B H35B 119.4 . .
C35B C36B C31B 119.2(12) . .
C35B C36B C2B 120.3(12) . .
C31B C36B C2B 120.4(12) . .
O34B S3B O35B 113.5(7) . .
O31B S3B O32B 113.6(7) . .
O34B S3B O36B 112.5(7) . .
O35B S3B O36B 111.3(7) . .
O31B S3B O33B 112.7(7) . .
O32B S3B O33B 111.1(7) . .
O31B S3B C34B 107.1(7) . .
O34B S3B C34B 107.3(7) . .
O35B S3B C34B 106.1(7) . .
O32B S3B C34B 105.9(6) . .
O36B S3B C34B 105.5(7) . .
O33B S3B C34B 105.8(6) . .
C32B C3B C46B 115.7(9) . .
C32B C3B H3BA 108.4 . .
C46B C3B H3BA 108.4 . .
C32B C3B H3BB 108.4 . .
C46B C3B H3BB 108.4 . .
H3BA C3B H3BB 107.4 . .
O4B C41B C46B 120.9(11) . .
O4B C41B C42B 118.2(10) . .
C46B C41B C42B 121.0(12) . .
C43B C42B C41B 119.0(12) . .
C43B C42B C4B 120.9(12) . .
C41B C42B C4B 120.1(12) . .
C42B C43B C44B 120.5(12) . .
C42B C43B H43B 119.8 . .
C44B C43B H43B 119.8 . .
C45B C44B C43B 120.5(12) . .
C45B C44B S4B 118.8(10) . .
C43B C44B S4B 120.7(10) . .
C44B C45B C46B 121.1(12) . .
C44B C45B H45B 119.4 . .
C46B C45B H45B 119.4 . .
C45B C46B C41B 117.8(12) . .
C45B C46B C3B 120.3(11) . .
C41B C46B C3B 121.9(11) . .
O42B S4B O43B 113.7(6) . .
O44B S4B O45B 112.4(7) . .
O44B S4B O46B 112.3(7) . .
O45B S4B O46B 112.1(7) . .
O42B S4B O41B 112.4(6) . .
O43B S4B O41B 111.2(6) . .
O42B S4B C44B 106.9(6) . .
O44B S4B C44B 106.6(7) . .
O43B S4B C44B 106.4(6) . .
O45B S4B C44B 106.5(7) . .
O46B S4B C44B 106.3(7) . .
O41B S4B C44B 105.5(6) . .
C42B C4B C16B 109.4(11) . .
C42B C4B H4BA 109.8 . .
C16B C4B H4BA 109.8 . .
C42B C4B H4BB 109.8 . .
C16B C4B H4BB 109.8 . .
H4BA C4B H4BB 108.2 . .
C121 P1 C131 110.8(5) . .
C121 P1 C111 108.0(6) . .
C131 P1 C111 110.9(6) . .
C121 P1 C141 107.2(6) . .
C131 P1 C141 106.9(5) . .
C111 P1 C141 113.1(5) . .
C112 C111 C116 121.0(13) . .
C112 C111 P1 118.6(11) . .
C116 C111 P1 120.4(9) . .
C111 C112 C113 118.3(16) . .
C111 C112 H112 120.8 . .
C113 C112 H112 120.8 . .
C114 C113 C112 121.6(15) . .
C114 C113 H113 119.2 . .
C112 C113 H113 119.2 . .
C113 C114 C115 121.0(16) . .
C113 C114 H114 119.5 . .
C115 C114 H114 119.5 . .
C116 C115 C114 116.9(17) . .
C116 C115 H115 121.5 . .
C114 C115 H115 121.5 . .
C115 C116 C111 121.0(14) . .
C115 C116 H116 119.5 . .
C111 C116 H116 119.5 . .
C122 C121 C126 120.0(12) . .
C122 C121 P1 119.5(9) . .
C126 C121 P1 120.5(9) . .
C123 C122 C121 120.8(12) . .
C123 C122 H122 119.6 . .
C121 C122 H122 119.6 . .
C122 C123 C124 119.3(12) . .
C122 C123 H123 120.3 . .
C124 C123 H123 120.3 . .
C123 C124 C125 120.1(12) . .
C123 C124 H124 119.9 . .
C125 C124 H124 119.9 . .
C124 C125 C126 120.5(11) . .
C124 C125 H125 119.8 . .
C126 C125 H125 119.8 . .
C125 C126 C121 119.2(12) . .
C125 C126 H126 120.4 . .
C121 C126 H126 120.4 . .
C132 C131 C136 121.0(12) . .
C132 C131 P1 119.6(9) . .
C136 C131 P1 119.4(11) . .
C131 C132 C133 119.4(13) . .
C131 C132 H132 120.3 . .
C133 C132 H132 120.3 . .
C134 C133 C132 119.6(17) . .
C134 C133 H133 120.2 . .
C132 C133 H133 120.2 . .
C133 C134 C135 120.8(14) . .
C133 C134 H134 119.6 . .
C135 C134 H134 119.6 . .
C134 C135 C136 120.0(15) . .
C134 C135 H135 120.0 . .
C136 C135 H135 120.0 . .
C131 C136 C135 119.2(16) . .
C131 C136 H136 120.4 . .
C135 C136 H136 120.4 . .
C146 C141 C142 119.5(12) . .
C146 C141 P1 120.4(10) . .
C142 C141 P1 119.7(10) . .
C143 C142 C141 119.6(13) . .
C143 C142 H142 120.2 . .
C141 C142 H142 120.2 . .
C142 C143 C144 119.5(13) . .
C142 C143 H143 120.2 . .
C144 C143 H143 120.2 . .
C145 C144 C143 120.0(13) . .
C145 C144 H144 120.0 . .
C143 C144 H144 120.0 . .
C144 C145 C146 120.0(15) . .
C144 C145 H145 120.0 . .
C146 C145 H145 120.0 . .
C141 C146 C145 121.2(14) . .
C141 C146 H146 119.4 . .
C145 C146 H146 119.4 . .
C241 P2 C221 108.4(5) . .
C241 P2 C211 110.9(5) . .
C221 P2 C211 109.9(5) . .
C241 P2 C231 107.8(5) . .
C221 P2 C231 107.8(5) . .
C211 P2 C231 112.0(5) . .
C212 C211 C216 119.6(11) . .
C212 C211 P2 120.1(9) . .
C216 C211 P2 120.1(9) . .
C211 C212 C213 119.8(12) . .
C211 C212 H212 120.1 . .
C213 C212 H212 120.1 . .
C214 C213 C212 118.4(13) . .
C214 C213 H213 120.8 . .
C212 C213 H213 120.8 . .
C215 C214 C213 123.4(13) . .
C215 C214 H214 118.3 . .
C213 C214 H214 118.3 . .
C214 C215 C216 119.5(13) . .
C214 C215 H215 120.3 . .
C216 C215 H215 120.3 . .
C215 C216 C211 119.4(13) . .
C215 C216 H216 120.3 . .
C211 C216 H216 120.3 . .
C226 C221 C222 121.5(12) . .
C226 C221 P2 119.8(9) . .
C222 C221 P2 118.6(9) . .
C223 C222 C221 118.3(13) . .
C223 C222 H222 120.9 . .
C221 C222 H222 120.9 . .
C222 C223 C224 121.1(13) . .
C222 C223 H223 119.4 . .
C224 C223 H223 119.4 . .
C225 C224 C223 118.3(13) . .
C225 C224 H224 120.8 . .
C223 C224 H224 120.8 . .
C224 C225 C226 122.2(13) . .
C224 C225 H225 118.9 . .
C226 C225 H225 118.9 . .
C221 C226 C225 118.6(12) . .
C221 C226 H226 120.7 . .
C225 C226 H226 120.7 . .
C236 C231 C232 120.5(10) . .
C236 C231 P2 118.5(8) . .
C232 C231 P2 121.0(9) . .
C231 C232 C233 118.1(11) . .
C231 C232 H232 120.9 . .
C233 C232 H232 120.9 . .
C234 C233 C232 121.7(12) . .
C234 C233 H233 119.2 . .
C232 C233 H233 119.2 . .
C233 C234 C235 119.4(11) . .
C233 C234 H234 120.3 . .
C235 C234 H234 120.3 . .
C236 C235 C234 120.0(12) . .
C236 C235 H235 120.0 . .
C234 C235 H235 120.0 . .
C235 C236 C231 120.2(11) . .
C235 C236 H236 119.9 . .
C231 C236 H236 119.9 . .
C246 C241 C242 120.4(10) . .
C246 C241 P2 119.6(9) . .
C242 C241 P2 119.8(8) . .
C241 C242 C243 117.8(11) . .
C241 C242 H242 121.1 . .
C243 C242 H242 121.1 . .
C244 C243 C242 121.1(12) . .
C244 C243 H243 119.5 . .
C242 C243 H243 119.5 . .
C245 C244 C243 119.3(11) . .
C245 C244 H244 120.3 . .
C243 C244 H244 120.3 . .
C244 C245 C246 123.2(12) . .
C244 C245 H245 118.4 . .
C246 C245 H245 118.4 . .
C241 C246 C245 118.2(12) . .
C241 C246 H246 120.9 . .
C245 C246 H246 120.9 . .
N01A C01 H01A 109.5 . .
N01A C01 H01B 109.5 . .
H01A C01 H01B 109.5 . .
N01A C01 H01C 109.5 . .
H01A C01 H01C 109.5 . .
H01B C01 H01C 109.5 . .
C02A N01A C04A 107.5(11) . .
C02A N01A C01 128.5(13) . .
C04A N01A C01 123.8(14) . .
N01A C02A N02A 109.9(12) . .
N01A C02A H02A 125.0 . .
N02A C02A H02A 125.0 . .
C02A N02A C03A 108.6(12) . .
C02A N02A C05A 124.8(15) . .
C03A N02A C05A 126.4(15) . .
C04A C03A N02A 106.5(14) . .
C04A C03A H03A 126.7 . .
N02A C03A H03A 126.7 . .
C03A C04A N01A 107.5(13) . .
C03A C04A H04A 126.3 . .
N01A C04A H04A 126.3 . .
N02A C05A C06A 109.6(14) . .
N02A C05A H05A 109.7 . .
C06A C05A H05A 109.7 . .
N02A C05A H05B 109.7 . .
C06A C05A H05B 109.7 . .
H05A C05A H05B 108.2 . .
C07A C06A C08A 119.3(15) . .
C07A C06A C05A 119.8(16) . .
C08A C06A C05A 120.8(18) . .
C08A C07A C06A 121.2(14) 2_666 .
C08A C07A H07A 119.4 2_666 .
C06A C07A H07A 119.4 . .
C07A C08A C06A 119.5(16) 2_666 .
C07A C08A H08A 120.3 2_666 .
C06A C08A H08A 120.3 . .
N01B C01B H01D 109.5 . .
N01B C01B H01E 109.5 . .
H01D C01B H01E 109.5 . .
N01B C01B H01F 109.5 . .
H01D C01B H01F 109.5 . .
H01E C01B H01F 109.5 . .
C04B N01B C02B 108.0 . .
C04B N01B C01B 125.8(5) . .
C02B N01B C01B 126.2(5) . .
N02B C02B N01B 108.0 . .
N02B C02B H02B 126.0 . .
N01B C02B H02B 126.0 . .
C02B N02B C03B 108.0 . .
C02B N02B C05B 126.1(5) . .
C03B N02B C05B 125.9(5) . .
N02B C03B C04B 108.0 . .
N02B C03B H03B 126.0 . .
C04B C03B H03B 126.0 . .
N01B C04B C03B 108.0 . .
N01B C04B H04B 126.0 . .
C03B C04B H04B 126.0 . .
N02B C05B C06B 107.9(16) . .
N02B C05B H05C 110.1 . .
C06B C05B H05C 110.1 . .
N02B C05B H05D 110.1 . .
C06B C05B H05D 110.1 . .
H05C C05B H05D 108.4 . .
C07B C06B C08B 119.0(8) . .
C07B C06B C05B 120.8(8) . .
C08B C06B C05B 120.2(8) . .
C08B C07B C06B 119.7(8) 2_655 .
C08B C07B H07B 120.2 2_655 .
C06B C07B H07B 120.2 . .
C07B C08B C06B 119.4(8) 2_655 .
C07B C08B H08B 120.3 2_655 .
C06B C08B H08B 120.3 . .
O18W Na1 O28W 131.8(16) . .
O18W Na1 O19W 50.6(10) . 2_755
O28W Na1 O19W 84.9(18) . 2_755
O18W Na1 O19W 77.0(10) . .
O28W Na1 O19W 81.7(17) . .
O19W Na1 O19W 84.1(13) 2_755 .
O18W Na1 O29W 112.9(12) . .
O28W Na1 O29W 71.5(19) . .
O19W Na1 O29W 82.8(14) 2_755 .
O19W Na1 O29W 151.1(14) . .
O18W Na1 Na1 55.1(6) . 2_755
O28W Na1 Na1 80.9(15) . 2_755
O19W Na1 Na1 43.3(9) 2_755 2_755
O19W Na1 Na1 40.8(8) . 2_755
O29W Na1 Na1 121.4(11) . 2_755
Na1 O19W Na1 95.9(13) 2_755 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O03W 2.341(9) .
Gd1 O06W 2.365(9) .
Gd1 O05W 2.374(10) .
Gd1 O08W 2.387(14) .
Gd1 O02W 2.395(12) .
Gd1 O07W 2.406(11) .
Gd1 O01W 2.413(9) .
Gd1 O04W 2.430(13) .
Gd1 O09W 2.53(5) .
O1A C11A 1.373(13) .
C11A C16A 1.386(15) .
C11A C12A 1.389(15) .
C12A C13A 1.398(15) .
C12A C1A 1.513(14) .
C13A C14A 1.372(15) .
C13A H13A 0.9500 .
C14A C15A 1.412(16) .
C14A S1A 1.772(11) .
C15A C16A 1.390(15) .
C15A H15A 0.9500 .
C16A C4A 1.527(15) .
S1A O13A 1.442(9) .
S1A O11A 1.445(9) .
S1A O12A 1.468(8) .
C1A C26A 1.522(15) .
C1A H1AA 0.9900 .
C1A H1AB 0.9900 .
O2A C21A 1.351(13) .
C21A C26A 1.395(15) .
C21A C22A 1.430(16) .
C22A C23A 1.364(17) .
C22A C2A 1.511(16) .
C23A C24A 1.389(15) .
C23A H23A 0.9500 .
C24A C25A 1.387(14) .
C24A S2A 1.768(11) .
C25A C26A 1.380(15) .
C25A H25A 0.9500 .
S2A O24A 1.423(9) .
S2A O21A 1.424(8) .
S2A O22A 1.425(8) .
S2A O25A 1.447(9) .
S2A O26A 1.460(9) .
S2A O23A 1.490(8) .
C2A C36A 1.504(17) .
C2A H2AA 0.9900 .
C2A H2AB 0.9900 .
O3A C31A 1.375(14) .
C31A C32A 1.390(16) .
C31A C36A 1.413(16) .
C32A C33A 1.398(18) .
C32A C3A 1.526(16) .
C33A C34A 1.403(18) .
C33A H33A 0.9500 .
C34A C35A 1.363(17) .
C34A S3A 1.765(14) .
C35A C36A 1.403(18) .
C35A H35A 0.9500 .
S3A O31A 1.381(12) .
S3A O34A 1.383(13) .
S3A O35A 1.401(13) .
S3A O32A 1.406(13) .
S3A O33A 1.407(13) .
S3A O36A 1.412(13) .
C3A C46A 1.523(18) .
C3A H3AA 0.9900 .
C3A H3AB 0.9900 .
O4A C41A 1.380(13) .
C41A C46A 1.386(17) .
C41A C42A 1.400(18) .
C42A C43A 1.395(16) .
C42A C4A 1.493(17) .
C43A C44A 1.339(18) .
C43A H43A 0.9500 .
C44A C45A 1.375(18) .
C44A S4A 1.798(11) .
C45A C46A 1.396(16) .
C45A H45A 0.9500 .
S4A O42A 1.358(13) .
S4A O41A 1.404(10) .
S4A O43A 1.448(12) .
C4A H4AA 0.9900 .
C4A H4AB 0.9900 .
O1B C11B 1.369(16) .
C11B C12B 1.363(18) .
C11B C16B 1.418(18) .
C12B C13B 1.369(19) .
C12B C1B 1.526(18) .
C13B C14B 1.369(19) .
C13B H13B 0.9500 .
C14B C15B 1.39(2) .
C14B S1B 1.760(15) .
C15B C16B 1.35(2) .
C15B H15B 0.9500 .
C16B C4B 1.547(18) .
S1B O12B 1.405(13) .
S1B O14B 1.408(13) .
S1B O16B 1.417(13) .
S1B O13B 1.420(13) .
S1B O11B 1.432(13) .
S1B O15B 1.434(13) .
C1B C26B 1.500(19) .
C1B H1BA 0.9900 .
C1B H1BB 0.9900 .
O2B C21B 1.330(16) .
C21B C26B 1.409(16) .
C21B C22B 1.416(19) .
C22B C23B 1.367(19) .
C22B C2B 1.542(16) .
C23B C24B 1.371(17) .
C23B H23B 0.9500 .
C24B C25B 1.37(2) .
C24B S2B 1.777(16) .
C25B C26B 1.38(2) .
C25B H25B 0.9500 .
S2B O21B 1.415(12) .
S2B O23B 1.436(14) .
S2B O22B 1.467(13) .
C2B C36B 1.522(18) .
C2B H2BA 0.9900 .
C2B H2BB 0.9900 .
O3B C31B 1.331(15) .
C31B C36B 1.397(17) .
C31B C32B 1.417(17) .
C32B C33B 1.378(18) .
C32B C3B 1.503(17) .
C33B C34B 1.376(18) .
C33B H33B 0.9500 .
C34B C35B 1.384(19) .
C34B S3B 1.768(15) .
C35B C36B 1.373(19) .
C35B H35B 0.9500 .
S3B O31B 1.398(12) .
S3B O34B 1.400(13) .
S3B O35B 1.414(13) .
S3B O32B 1.414(12) .
S3B O36B 1.423(13) .
S3B O33B 1.423(12) .
C3B C46B 1.503(17) .
C3B H3BA 0.9900 .
C3B H3BB 0.9900 .
O4B C41B 1.339(15) .
C41B C46B 1.415(16) .
C41B C42B 1.417(17) .
C42B C43B 1.375(19) .
C42B C4B 1.503(18) .
C43B C44B 1.396(19) .
C43B H43B 0.9500 .
C44B C45B 1.382(18) .
C44B S4B 1.763(14) .
C45B C46B 1.394(18) .
C45B H45B 0.9500 .
S4B O42B 1.375(11) .
S4B O44B 1.384(12) .
S4B O43B 1.386(11) .
S4B O45B 1.386(12) .
S4B O46B 1.389(12) .
S4B O41B 1.397(11) .
C4B H4BA 0.9900 .
C4B H4BB 0.9900 .
P1 C121 1.784(12) .
P1 C131 1.800(11) .
P1 C111 1.817(12) .
P1 C141 1.824(12) .
C111 C112 1.363(18) .
C111 C116 1.37(2) .
C112 C113 1.39(2) .
C112 H112 0.9500 .
C113 C114 1.30(3) .
C113 H113 0.9500 .
C114 C115 1.44(2) .
C114 H114 0.9500 .
C115 C116 1.36(2) .
C115 H115 0.9500 .
C116 H116 0.9500 .
C121 C122 1.390(17) .
C121 C126 1.393(16) .
C122 C123 1.386(19) .
C122 H122 0.9500 .
C123 C124 1.391(17) .
C123 H123 0.9500 .
C124 C125 1.393(18) .
C124 H124 0.9500 .
C125 C126 1.393(18) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C131 C132 1.369(19) .
C131 C136 1.370(18) .
C132 C133 1.411(19) .
C132 H132 0.9500 .
C133 C134 1.36(2) .
C133 H133 0.9500 .
C134 C135 1.37(2) .
C134 H134 0.9500 .
C135 C136 1.40(2) .
C135 H135 0.9500 .
C136 H136 0.9500 .
C141 C146 1.350(19) .
C141 C142 1.385(17) .
C142 C143 1.372(17) .
C142 H142 0.9500 .
C143 C144 1.39(2) .
C143 H143 0.9500 .
C144 C145 1.34(2) .
C144 H144 0.9500 .
C145 C146 1.37(2) .
C145 H145 0.9500 .
C146 H146 0.9500 .
P2 C241 1.794(10) .
P2 C221 1.795(12) .
P2 C211 1.801(11) .
P2 C231 1.807(10) .
C211 C212 1.378(17) .
C211 C216 1.405(17) .
C212 C213 1.381(17) .
C212 H212 0.9500 .
C213 C214 1.35(2) .
C213 H213 0.9500 .
C214 C215 1.35(2) .
C214 H214 0.9500 .
C215 C216 1.354(18) .
C215 H215 0.9500 .
C216 H216 0.9500 .
C221 C226 1.373(16) .
C221 C222 1.401(17) .
C222 C223 1.378(19) .
C222 H222 0.9500 .
C223 C224 1.40(2) .
C223 H223 0.9500 .
C224 C225 1.37(2) .
C224 H224 0.9500 .
C225 C226 1.378(17) .
C225 H225 0.9500 .
C226 H226 0.9500 .
C231 C236 1.379(16) .
C231 C232 1.384(15) .
C232 C233 1.388(17) .
C232 H232 0.9500 .
C233 C234 1.343(18) .
C233 H233 0.9500 .
C234 C235 1.404(18) .
C234 H234 0.9500 .
C235 C236 1.350(17) .
C235 H235 0.9500 .
C236 H236 0.9500 .
C241 C246 1.384(16) .
C241 C242 1.407(16) .
C242 C243 1.410(16) .
C242 H242 0.9500 .
C243 C244 1.370(19) .
C243 H243 0.9500 .
C244 C245 1.334(19) .
C244 H244 0.9500 .
C245 C246 1.389(17) .
C245 H245 0.9500 .
C246 H246 0.9500 .
C01 N01A 1.454(17) .
C01 H01A 0.9800 .
C01 H01B 0.9800 .
C01 H01C 0.9800 .
N01A C02A 1.278(16) .
N01A C04A 1.373(19) .
C02A N02A 1.294(18) .
C02A H02A 0.9500 .
N02A C03A 1.35(2) .
N02A C05A 1.48(2) .
C03A C04A 1.31(2) .
C03A H03A 0.9500 .
C04A H04A 0.9500 .
C05A C06A 1.49(2) .
C05A H05A 0.9900 .
C05A H05B 0.9900 .
C06A C07A 1.38(3) .
C06A C08A 1.39(2) .
C07A C08A 1.36(2) 2_666
C07A H07A 0.9500 .
C08A C07A 1.36(2) 2_666
C08A H08A 0.9500 .
C01B N01B 1.450(10) .
C01B H01D 0.9800 .
C01B H01E 0.9800 .
C01B H01F 0.9800 .
N01B C04B 1.320(2) .
N01B C02B 1.320(2) .
C02B N02B 1.320(2) .
C02B H02B 0.9500 .
N02B C03B 1.320(2) .
N02B C05B 1.503(10) .
C03B C04B 1.320(2) .
C03B H03B 0.9500 .
C04B H04B 0.9500 .
C05B C06B 1.53(3) .
C05B H05C 0.9900 .
C05B H05D 0.9900 .
C06B C07B 1.400(10) .
C06B C08B 1.405(10) .
C07B C08B 1.399(7) 2_655
C07B H07B 0.9500 .
C08B C07B 1.399(7) 2_655
C08B H08B 0.9500 .
Na1 O18W 2.32(2) .
Na1 O28W 2.34(6) .
Na1 O19W 2.42(4) 2_755
Na1 O19W 2.54(4) .
Na1 O29W 2.54(5) .
Na1 Na1 3.681(10) 2_755
O19W Na1 2.42(4) 2_755
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
O1A C11A C12A C13A -178.5(9) . .
C16A C11A C12A C13A -1.7(15) . .
O1A C11A C12A C1A -4.9(16) . .
C16A C11A C12A C1A 171.9(10) . .
C11A C12A C13A C14A 2.0(15) . .
C1A C12A C13A C14A -172.1(10) . .
C12A C13A C14A C15A -0.5(16) . .
C12A C13A C14A S1A 173.0(8) . .
C13A C14A C15A C16A -1.3(16) . .
S1A C14A C15A C16A -174.8(8) . .
O1A C11A C16A C15A 177.0(10) . .
C12A C11A C16A C15A -0.1(16) . .
O1A C11A C16A C4A -0.5(14) . .
C12A C11A C16A C4A -177.6(10) . .
C14A C15A C16A C11A 1.6(16) . .
C14A C15A C16A C4A 179.1(10) . .
C13A C14A S1A O13A 40.9(10) . .
C15A C14A S1A O13A -145.5(9) . .
C13A C14A S1A O11A 163.1(9) . .
C15A C14A S1A O11A -23.3(10) . .
C13A C14A S1A O12A -77.8(10) . .
C15A C14A S1A O12A 95.8(9) . .
C11A C12A C1A C26A -99.8(12) . .
C13A C12A C1A C26A 73.9(12) . .
O2A C21A C22A C23A -178.9(9) . .
C26A C21A C22A C23A 0.3(14) . .
O2A C21A C22A C2A -2.4(15) . .
C26A C21A C22A C2A 176.8(9) . .
C21A C22A C23A C24A 0.7(15) . .
C2A C22A C23A C24A -175.9(9) . .
C22A C23A C24A C25A -2.3(15) . .
C22A C23A C24A S2A 173.2(8) . .
C23A C24A C25A C26A 3.0(14) . .
S2A C24A C25A C26A -172.6(7) . .
C24A C25A C26A C21A -2.0(14) . .
C24A C25A C26A C1A 175.6(9) . .
O2A C21A C26A C25A 179.6(9) . .
C22A C21A C26A C25A 0.4(14) . .
O2A C21A C26A C1A 2.1(13) . .
C22A C21A C26A C1A -177.2(9) . .
C12A C1A C26A C25A -91.6(11) . .
C12A C1A C26A C21A 86.0(11) . .
C25A C24A S2A O24A 65.9(13) . .
C23A C24A S2A O24A -109.6(14) . .
C25A C24A S2A O21A -151.1(9) . .
C23A C24A S2A O21A 33.4(10) . .
C25A C24A S2A O22A -24.4(10) . .
C23A C24A S2A O22A 160.1(9) . .
C25A C24A S2A O25A -171.8(13) . .
C23A C24A S2A O25A 12.7(14) . .
C25A C24A S2A O26A -54.7(13) . .
C23A C24A S2A O26A 129.8(14) . .
C25A C24A S2A O23A 91.8(9) . .
C23A C24A S2A O23A -83.7(10) . .
C23A C22A C2A C36A 90.9(12) . .
C21A C22A C2A C36A -85.6(14) . .
O3A C31A C32A C33A 178.8(11) . .
C36A C31A C32A C33A -0.3(18) . .
O3A C31A C32A C3A -1.0(18) . .
C36A C31A C32A C3A 180.0(11) . .
C31A C32A C33A C34A -1.9(19) . .
C3A C32A C33A C34A 177.9(12) . .
C32A C33A C34A C35A 3(2) . .
C32A C33A C34A S3A -179.1(10) . .
C33A C34A C35A C36A -2.0(19) . .
S3A C34A C35A C36A -179.9(9) . .
C34A C35A C36A C31A -0.1(17) . .
C34A C35A C36A C2A 173.9(11) . .
O3A C31A C36A C35A -177.9(10) . .
C32A C31A C36A C35A 1.2(16) . .
O3A C31A C36A C2A 8.2(15) . .
C32A C31A C36A C2A -172.7(11) . .
C22A C2A C36A C35A -78.7(14) . .
C22A C2A C36A C31A 95.0(13) . .
C35A C34A S3A O31A 151.6(14) . .
C33A C34A S3A O31A -26.3(14) . .
C35A C34A S3A O34A -40.9(14) . .
C33A C34A S3A O34A 141.2(14) . .
C35A C34A S3A O35A 80.9(14) . .
C33A C34A S3A O35A -97.0(14) . .
C35A C34A S3A O32A -86.9(14) . .
C33A C34A S3A O32A 95.2(14) . .
C35A C34A S3A O33A 30.4(14) . .
C33A C34A S3A O33A -147.5(14) . .
C35A C34A S3A O36A -161.4(13) . .
C33A C34A S3A O36A 20.7(14) . .
C31A C32A C3A C46A -100.9(13) . .
C33A C32A C3A C46A 79.3(14) . .
O4A C41A C42A C43A 179.8(9) . .
C46A C41A C42A C43A 1.2(15) . .
O4A C41A C42A C4A -3.2(15) . .
C46A C41A C42A C4A 178.2(10) . .
C41A C42A C43A C44A -1.3(16) . .
C4A C42A C43A C44A -178.4(10) . .
C42A C43A C44A C45A 0.8(18) . .
C42A C43A C44A S4A 176.9(8) . .
C43A C44A C45A C46A 0.0(17) . .
S4A C44A C45A C46A -176.1(8) . .
O4A C41A C46A C45A -179.2(9) . .
C42A C41A C46A C45A -0.6(15) . .
O4A C41A C46A C3A 2.4(14) . .
C42A C41A C46A C3A -178.9(9) . .
C44A C45A C46A C41A -0.1(16) . .
C44A C45A C46A C3A 178.3(10) . .
C32A C3A C46A C41A 74.5(13) . .
C32A C3A C46A C45A -103.8(12) . .
C43A C44A S4A O42A 138.4(10) . .
C45A C44A S4A O42A -45.4(11) . .
C43A C44A S4A O41A 16.2(11) . .
C45A C44A S4A O41A -167.7(9) . .
C43A C44A S4A O43A -105.9(10) . .
C45A C44A S4A O43A 70.3(11) . .
C43A C42A C4A C16A 104.0(11) . .
C41A C42A C4A C16A -72.9(13) . .
C11A C16A C4A C42A 100.5(12) . .
C15A C16A C4A C42A -77.1(13) . .
O1B C11B C12B C13B 177.3(11) . .
C16B C11B C12B C13B -2.1(17) . .
O1B C11B C12B C1B -4.4(17) . .
C16B C11B C12B C1B 176.2(10) . .
C11B C12B C13B C14B 0.9(18) . .
C1B C12B C13B C14B -177.4(11) . .
C12B C13B C14B C15B -0.1(19) . .
C12B C13B C14B S1B 177.4(9) . .
C13B C14B C15B C16B 1(2) . .
S1B C14B C15B C16B -177.0(10) . .
C14B C15B C16B C11B -1.7(19) . .
C14B C15B C16B C4B 175.3(12) . .
C12B C11B C16B C15B 2.5(17) . .
O1B C11B C16B C15B -176.9(11) . .
C12B C11B C16B C4B -174.4(11) . .
O1B C11B C16B C4B 6.1(16) . .
C13B C14B S1B O12B -108.0(16) . .
C15B C14B S1B O12B 69.6(16) . .
C13B C14B S1B O14B 169.5(17) . .
C15B C14B S1B O14B -13.0(17) . .
C13B C14B S1B O16B 47.3(18) . .
C15B C14B S1B O16B -135.2(17) . .
C13B C14B S1B O13B 14.1(16) . .
C15B C14B S1B O13B -168.4(15) . .
C13B C14B S1B O11B 132.0(15) . .
C15B C14B S1B O11B -50.5(16) . .
C13B C14B S1B O15B -71.2(17) . .
C15B C14B S1B O15B 106.3(17) . .
C11B C12B C1B C26B -101.6(14) . .
C13B C12B C1B C26B 76.7(14) . .
O2B C21B C22B C23B 176.9(12) . .
C26B C21B C22B C23B -1.4(19) . .
O2B C21B C22B C2B -2.0(18) . .
C26B C21B C22B C2B 179.7(11) . .
C21B C22B C23B C24B 2(2) . .
C2B C22B C23B C24B -179.5(12) . .
C22B C23B C24B C25B 0(2) . .
C22B C23B C24B S2B 178.5(11) . .
C23B C24B C25B C26B -1(2) . .
S2B C24B C25B C26B 179.9(11) . .
C24B C25B C26B C21B 1(2) . .
C24B C25B C26B C1B 177.9(12) . .
O2B C21B C26B C25B -178.4(12) . .
C22B C21B C26B C25B -0.1(18) . .
O2B C21B C26B C1B 5.0(18) . .
C22B C21B C26B C1B -176.7(11) . .
C12B C1B C26B C25B -95.0(14) . .
C12B C1B C26B C21B 81.4(16) . .
C23B C24B S2B O21B -1.0(14) . .
C25B C24B S2B O21B 178.0(12) . .
C23B C24B S2B O23B -122.8(13) . .
C25B C24B S2B O23B 56.2(15) . .
C23B C24B S2B O22B 116.8(13) . .
C25B C24B S2B O22B -64.2(13) . .
C23B C22B C2B C36B 94.9(14) . .
C21B C22B C2B C36B -86.3(15) . .
O3B C31B C32B C33B -179.0(10) . .
C36B C31B C32B C33B 0.7(15) . .
O3B C31B C32B C3B 4.5(15) . .
C36B C31B C32B C3B -175.8(10) . .
C31B C32B C33B C34B -2.0(17) . .
C3B C32B C33B C34B 174.5(11) . .
C32B C33B C34B C35B 2.8(18) . .
C32B C33B C34B S3B -177.3(9) . .
C33B C34B C35B C36B -2.4(18) . .
S3B C34B C35B C36B 177.7(9) . .
C34B C35B C36B C31B 1.2(17) . .
C34B C35B C36B C2B 179.2(10) . .
O3B C31B C36B C35B 179.4(10) . .
C32B C31B C36B C35B -0.3(16) . .
O3B C31B C36B C2B 1.3(15) . .
C32B C31B C36B C2B -178.4(9) . .
C22B C2B C36B C35B -86.8(13) . .
C22B C2B C36B C31B 91.2(14) . .
C33B C34B S3B O31B -163.9(12) . .
C35B C34B S3B O31B 16.0(12) . .
C33B C34B S3B O34B 4.6(17) . .
C35B C34B S3B O34B -175.5(17) . .
C33B C34B S3B O35B 126.3(17) . .
C35B C34B S3B O35B -53.8(17) . .
C33B C34B S3B O32B -42.3(13) . .
C35B C34B S3B O32B 137.6(12) . .
C33B C34B S3B O36B -115.5(17) . .
C35B C34B S3B O36B 64.4(17) . .
C33B C34B S3B O33B 75.7(12) . .
C35B C34B S3B O33B -104.4(12) . .
C33B C32B C3B C46B 92.9(13) . .
C31B C32B C3B C46B -90.7(13) . .
O4B C41B C42B C43B 176.0(11) . .
C46B C41B C42B C43B -2.8(18) . .
O4B C41B C42B C4B -3.0(17) . .
C46B C41B C42B C4B 178.1(11) . .
C41B C42B C43B C44B 1.9(19) . .
C4B C42B C43B C44B -179.0(12) . .
C42B C43B C44B C45B 1.5(19) . .
C42B C43B C44B S4B -177.2(10) . .
C43B C44B C45B C46B -4.1(18) . .
S4B C44B C45B C46B 174.6(9) . .
C44B C45B C46B C41B 3.1(16) . .
C44B C45B C46B C3B -177.3(11) . .
O4B C41B C46B C45B -178.5(10) . .
C42B C41B C46B C45B 0.3(16) . .
O4B C41B C46B C3B 1.9(17) . .
C42B C41B C46B C3B -179.3(11) . .
C32B C3B C46B C45B -103.0(13) . .
C32B C3B C46B C41B 76.6(14) . .
C45B C44B S4B O42B 153.3(12) . .
C43B C44B S4B O42B -28.0(13) . .
C45B C44B S4B O44B -7.0(18) . .
C43B C44B S4B O44B 171.7(18) . .
C45B C44B S4B O43B -84.8(12) . .
C43B C44B S4B O43B 93.9(13) . .
C45B C44B S4B O45B 113.2(18) . .
C43B C44B S4B O45B -68.0(18) . .
C45B C44B S4B O46B -127.1(18) . .
C43B C44B S4B O46B 51.7(18) . .
C45B C44B S4B O41B 33.5(12) . .
C43B C44B S4B O41B -147.8(12) . .
C43B C42B C4B C16B 101.9(14) . .
C41B C42B C4B C16B -79.1(16) . .
C15B C16B C4B C42B -74.8(16) . .
C11B C16B C4B C42B 102.1(15) . .
C121 P1 C111 C112 1.8(12) . .
C131 P1 C111 C112 123.3(10) . .
C141 P1 C111 C112 -116.6(10) . .
C121 P1 C111 C116 -177.7(12) . .
C131 P1 C111 C116 -56.2(13) . .
C141 P1 C111 C116 63.8(13) . .
C116 C111 C112 C113 0(2) . .
P1 C111 C112 C113 -179.9(11) . .
C111 C112 C113 C114 -3(2) . .
C112 C113 C114 C115 5(3) . .
C113 C114 C115 C116 -4(3) . .
C114 C115 C116 C111 0(3) . .
C112 C111 C116 C115 1(2) . .
P1 C111 C116 C115 -179.0(13) . .
C131 P1 C121 C122 166.5(11) . .
C111 P1 C121 C122 -71.9(12) . .
C141 P1 C121 C122 50.2(12) . .
C131 P1 C121 C126 -13.4(13) . .
C111 P1 C121 C126 108.2(11) . .
C141 P1 C121 C126 -129.7(11) . .
C126 C121 C122 C123 -3(2) . .
P1 C121 C122 C123 177.5(11) . .
C121 C122 C123 C124 3(2) . .
C122 C123 C124 C125 -2(2) . .
C123 C124 C125 C126 0(2) . .
C124 C125 C126 C121 0(2) . .
C122 C121 C126 C125 1(2) . .
P1 C121 C126 C125 -179.4(10) . .
C121 P1 C131 C132 93.8(11) . .
C111 P1 C131 C132 -26.0(12) . .
C141 P1 C131 C132 -149.7(10) . .
C121 P1 C131 C136 -86.7(11) . .
C111 P1 C131 C136 153.5(10) . .
C141 P1 C131 C136 29.8(11) . .
C136 C131 C132 C133 0.6(19) . .
P1 C131 C132 C133 -179.9(10) . .
C131 C132 C133 C134 -1(2) . .
C132 C133 C134 C135 0(2) . .
C133 C134 C135 C136 -1(2) . .
C132 C131 C136 C135 -0.6(19) . .
P1 C131 C136 C135 179.9(10) . .
C134 C135 C136 C131 1(2) . .
C121 P1 C141 C146 26.0(12) . .
C131 P1 C141 C146 -92.8(12) . .
C111 P1 C141 C146 144.9(11) . .
C121 P1 C141 C142 -160.4(9) . .
C131 P1 C141 C142 80.7(10) . .
C111 P1 C141 C142 -41.5(11) . .
C146 C141 C142 C143 -1.5(17) . .
P1 C141 C142 C143 -175.1(8) . .
C141 C142 C143 C144 0.1(16) . .
C142 C143 C144 C145 0.1(19) . .
C143 C144 C145 C146 1(2) . .
C142 C141 C146 C145 3(2) . .
P1 C141 C146 C145 176.3(13) . .
C144 C145 C146 C141 -2(3) . .
C241 P2 C211 C212 -104.6(9) . .
C221 P2 C211 C212 15.2(10) . .
C231 P2 C211 C212 135.0(9) . .
C241 P2 C211 C216 70.6(10) . .
C221 P2 C211 C216 -169.6(9) . .
C231 P2 C211 C216 -49.8(10) . .
C216 C211 C212 C213 1.3(16) . .
P2 C211 C212 C213 176.5(9) . .
C211 C212 C213 C214 -0.7(17) . .
C212 C213 C214 C215 0(2) . .
C213 C214 C215 C216 -1(2) . .
C214 C215 C216 C211 1(2) . .
C212 C211 C216 C215 -1.5(17) . .
P2 C211 C216 C215 -176.7(10) . .
C241 P2 C221 C226 -136.2(9) . .
C211 P2 C221 C226 102.5(9) . .
C231 P2 C221 C226 -19.8(10) . .
C241 P2 C221 C222 48.0(10) . .
C211 P2 C221 C222 -73.3(10) . .
C231 P2 C221 C222 164.5(9) . .
C226 C221 C222 C223 1.7(17) . .
P2 C221 C222 C223 177.4(9) . .
C221 C222 C223 C224 -2.1(19) . .
C222 C223 C224 C225 3(2) . .
C223 C224 C225 C226 -2.6(18) . .
C222 C221 C226 C225 -1.7(16) . .
P2 C221 C226 C225 -177.4(8) . .
C224 C225 C226 C221 2.2(17) . .
C241 P2 C231 C236 41.3(10) . .
C221 P2 C231 C236 -75.5(10) . .
C211 P2 C231 C236 163.5(9) . .
C241 P2 C231 C232 -139.3(10) . .
C221 P2 C231 C232 103.9(10) . .
C211 P2 C231 C232 -17.1(11) . .
C236 C231 C232 C233 -0.1(17) . .
P2 C231 C232 C233 -179.5(9) . .
C231 C232 C233 C234 -1(2) . .
C232 C233 C234 C235 2(2) . .
C233 C234 C235 C236 -3(2) . .
C234 C235 C236 C231 2.3(18) . .
C232 C231 C236 C235 -0.8(17) . .
P2 C231 C236 C235 178.6(9) . .
C221 P2 C241 C246 34.7(10) . .
C211 P2 C241 C246 155.4(9) . .
C231 P2 C241 C246 -81.7(10) . .
C221 P2 C241 C242 -150.7(8) . .
C211 P2 C241 C242 -30.0(10) . .
C231 P2 C241 C242 92.9(9) . .
C246 C241 C242 C243 0.8(15) . .
P2 C241 C242 C243 -173.8(8) . .
C241 C242 C243 C244 0.2(16) . .
C242 C243 C244 C245 -1.1(17) . .
C243 C244 C245 C246 1.1(19) . .
C242 C241 C246 C245 -0.8(17) . .
P2 C241 C246 C245 173.8(9) . .
C244 C245 C246 C241 -0.1(19) . .
C04A N01A C02A N02A 1.5(17) . .
C01 N01A C02A N02A 176.0(14) . .
N01A C02A N02A C03A -1.5(19) . .
N01A C02A N02A C05A -176.0(16) . .
C02A N02A C03A C04A 1(2) . .
C05A N02A C03A C04A 175.2(18) . .
N02A C03A C04A N01A 0(2) . .
C02A N01A C04A C03A -1(2) . .
C01 N01A C04A C03A -175.8(15) . .
C02A N02A C05A C06A 129(2) . .
C03A N02A C05A C06A -44(3) . .
N02A C05A C06A C07A -57(3) . .
N02A C05A C06A C08A 125(2) . .
C08A C06A C07A C08A 1(3) . 2_666
C05A C06A C07A C08A -177(2) . 2_666
C07A C06A C08A C07A -1(3) . 2_666
C05A C06A C08A C07A 177(2) . 2_666
C04B N01B C02B N02B 0.0 . .
C01B N01B C02B N02B -179.99(14) . .
N01B C02B N02B C03B 0.0 . .
N01B C02B N02B C05B -180.0(4) . .
C02B N02B C03B C04B 0.0 . .
C05B N02B C03B C04B 180.0(4) . .
C02B N01B C04B C03B 0.0 . .
C01B N01B C04B C03B 180.00(14) . .
N02B C03B C04B N01B 0.0 . .
C02B N02B C05B C06B -123(2) . .
C03B N02B C05B C06B 57(2) . .
N02B C05B C06B C07B 28(2) . .
N02B C05B C06B C08B -152(2) . .
C08B C06B C07B C08B 16(5) . 2_655
C05B C06B C07B C08B -164(5) . 2_655
C07B C06B C08B C07B -16(5) . 2_655
C05B C06B C08B C07B 164(5) . 2_655
O18W Na1 O19W Na1 50.8(10) . 2_755
O28W Na1 O19W Na1 -85.7(18) . 2_755
O19W Na1 O19W Na1 0.000(2) 2_755 2_755
O29W Na1 O19W Na1 -63(3) . 2_755
