#------------------------------------------------------------------------------
#$Date: 2016-10-29 08:29:17 +0200 (Sat 29 de Oct de 2016) $
#$Revision: 187683 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/69/7226966.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_7226966
loop_
_publ_author_name
'Ling, Irene'
'Sobolev, Alexandre N.'
'Raston, Colin L.'
_publ_section_title
;
 Functional heterocyclic molecular inclusion in p-sulfonatocalix[5]arene
 and lanthanide(iii) complexes
;
_journal_issue                   104
_journal_name_full               'RSC Adv.'
_journal_page_first              102695
_journal_paper_doi               10.1039/C6RA23283C
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety
'6(C35 H26 O20 S5), 4(Gd), 4(Na), 8(C10 H19 N2), 39(H2 O)'
_chemical_formula_sum            'C290 H386 Gd4 N16 Na4 O159 S30'
_chemical_formula_weight         8322.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-19 deposited with the CCDC.
2016-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                97.634(2)
_cell_angle_beta                 95.167(2)
_cell_angle_gamma                100.468(2)
_cell_formula_units_Z            1
_cell_length_a                   11.1318(2)
_cell_length_b                   17.7181(4)
_cell_length_c                   52.0066(12)
_cell_measurement_reflns_used    15404
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.478
_cell_measurement_theta_min      3.309
_cell_volume                     9928.5(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0099381
_diffrn_orient_matrix_UB_12      -0.0252611
_diffrn_orient_matrix_UB_13      0.0270788
_diffrn_orient_matrix_UB_21      -0.0104913
_diffrn_orient_matrix_UB_22      -0.0852949
_diffrn_orient_matrix_UB_23      -0.0123225
_diffrn_orient_matrix_UB_31      0.1409729
_diffrn_orient_matrix_UB_32      0.0095143
_diffrn_orient_matrix_UB_33      0.0045363
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            78155
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.638
_diffrn_reflns_theta_max         67.638
_diffrn_reflns_theta_min         3.357
_exptl_absorpt_coefficient_mu    6.558
_exptl_absorpt_correction_T_max  0.645
_exptl_absorpt_correction_T_min  0.277
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       needle
_exptl_crystal_F_000             4290
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_refine_diff_density_max         4.306
_refine_diff_density_min         -1.887
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2186
_refine_ls_number_reflns         35236
_refine_ls_number_restraints     927
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.1650
_refine_ls_R_factor_gt           0.1409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1200P)²+90.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3344
_refine_ls_wR_factor_ref         0.3502
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26185
_reflns_number_total             35236
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra23283c2.cif
_cod_data_source_block           complex3
_cod_database_code               7226966
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.236
_shelx_estimated_absorpt_t_max   0.590
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.47964(6) 0.29979(5) 0.14620(2) 0.0620(2) Uani 1 1 d . . . . .
Gd2 Gd -0.27567(12) 0.64976(7) 0.28523(3) 0.0462(3) Uani 0.5 1 d . . P . .
Gd3 Gd 0.53349(9) 0.07199(7) 0.53137(2) 0.0387(3) Uani 0.5 1 d . . P . .
Na1 Na -0.1658(12) -0.1186(8) 0.2587(3) 0.095(4) Uani 0.5 1 d . . P . .
Na2 Na 0.4269(11) 0.4468(7) 0.2208(3) 0.086(3) Uani 0.5 1 d . . P A 2
Na3 Na -0.0703(13) 0.7015(8) 0.0434(3) 0.097(4) Uani 0.5 1 d . . P B 2
Na4 Na -0.167(2) 0.5240(16) 0.5843(4) 0.089(7) Uani 0.25 1 d . . P C 1
Na5 Na -0.198(3) 0.4496(18) 0.3228(7) 0.127(11) Uani 0.25 1 d . . P . .
O01W O 0.7268(17) 0.4819(12) 0.2100(4) 0.077(5) Uani 0.5 1 d . . P D 2
O02W O 0.2782(9) 0.0076(5) 0.03876(17) 0.074(3) Uani 1 1 d . . . . .
O03W O 0.2892(8) 0.2416(6) 0.1206(2) 0.095(4) Uani 1 1 d . . . . .
O04W O 0.4333(5) 0.0705(3) 0.48399(11) 0.0289(12) Uani 1 1 d . . . . .
O05W O 0.4369(13) 0.1427(10) 0.5608(3) 0.140(6) Uani 1 1 d . . . . .
O06W O 0.7127(12) 0.1360(9) 0.5604(4) 0.109(6) Uani 0.75 1 d . . P S .
O07W O -0.146(2) 0.6017(13) 0.3121(4) 0.093(6) Uiso 0.5 1 d . . P . .
O08W O -0.2578(15) 0.5215(9) 0.2625(3) 0.059(4) Uiso 0.5 1 d . . P . .
O09W O -0.1861(16) 0.6618(10) 0.2443(3) 0.067(4) Uiso 0.5 1 d . . P . .
O10W O -0.0837(12) 0.7499(8) 0.2944(3) 0.044(3) Uiso 0.5 1 d . . P . .
O11W O -0.406(2) 0.5652(13) 0.3075(4) 0.092(6) Uiso 0.5 1 d . . P . .
O12W O -0.4668(14) 0.5977(9) 0.2548(3) 0.055(4) Uiso 0.5 1 d . . P . .
O13W O -0.3357(16) 0.7619(10) 0.2719(3) 0.066(4) Uiso 0.5 1 d . . P . .
O14W O -0.2944(18) 0.7184(12) 0.3274(4) 0.080(5) Uiso 0.5 1 d . . P . .
O15W O 0.4579(19) 0.7861(13) 0.2470(4) 0.086(6) Uiso 0.5 1 d . . P . .
O16W O 0.313(2) 0.0917(14) 0.5999(5) 0.100(7) Uiso 0.5 1 d . . P . .
O17W O -0.620(2) 0.4705(15) 0.2910(5) 0.109(8) Uiso 0.5 1 d . . P . .
O18W O 0.629(3) 0.2235(19) 0.0579(6) 0.135(10) Uiso 0.5 1 d . . P . .
O19W O -0.168(3) 0.3905(19) 0.3660(6) 0.142(11) Uiso 0.5 1 d . . P . .
O20W O 0.184(3) 0.2197(19) 0.0263(6) 0.140(11) Uiso 0.5 1 d . . P . .
O21W O 0.034(3) 0.600(2) 0.3604(7) 0.142(11) Uiso 0.5 1 d . . P . .
O22W O 0.010(3) 0.073(2) -0.0273(7) 0.164(13) Uiso 0.5 1 d . . P E 1
O23W O 0.163(2) 0.0738(14) 0.0930(5) 0.082(6) Uiso 0.5 1 d . . P F 1
O24W O 0.571(2) 0.3637(14) 0.5940(4) 0.107(7) Uiso 0.5 1 d D . P G 1
O25W O 0.5894(15) 0.2414(10) 0.1166(3) 0.056(4) Uiso 0.5 1 d . . P H 1
O26W O 0.6082(15) 0.2831(8) 0.1831(3) 0.062(2) Uiso 0.5 1 d D . P H 1
O27W O 0.4253(15) 0.4183(10) 0.1552(3) 0.062(2) Uiso 0.5 1 d D . P H 1
O28W O 0.5309(11) 0.4012(7) 0.1966(2) 0.041(3) Uiso 0.5 1 d D . P I 1
O29W O 0.136(3) 0.736(2) 0.4422(7) 0.152(12) Uiso 0.5 1 d . . P J 1
O30W O 0.197(4) 0.709(3) 0.4216(9) 0.092(12) Uiso 0.25 1 d . . P K 2
O31W O 0.5383(17) 0.2177(11) 0.1057(4) 0.066(4) Uiso 0.5 1 d . . P H 2
O32W O 0.5913(16) 0.3169(10) 0.1910(3) 0.062(2) Uiso 0.5 1 d . . P H 2
O33W O 0.4671(16) 0.4299(10) 0.1687(3) 0.062(2) Uiso 0.5 1 d . . P A 2
O34W O 0.199(3) 0.059(2) 0.0839(7) 0.127(11) Uiso 0.5 1 d . . P L 2
O35W O 0.371(3) 0.5587(19) 0.4157(6) 0.134(10) Uiso 0.5 1 d . . P M 2
O101 O -0.1604(7) 0.6602(5) 0.09068(18) 0.066(2) Uani 1 1 d . . . . .
C110 C -0.2295(10) 0.5141(8) 0.0621(2) 0.057(3) Uani 1 1 d . . . . .
H11A H -0.3149 0.4843 0.0576 0.069 Uiso 1 1 calc R U . . .
H11B H -0.2269 0.5652 0.0562 0.069 Uiso 1 1 calc R U . . .
C111 C -0.1686(8) 0.6021(6) 0.1054(2) 0.044(2) Uani 1 1 d . . . . .
C112 C -0.1555(8) 0.6149(6) 0.1326(2) 0.044(2) Uani 1 1 d . . . . .
C113 C -0.1636(8) 0.5534(6) 0.1461(2) 0.042(2) Uani 1 1 d . . . . .
H113 H -0.1563 0.5620 0.1646 0.050 Uiso 1 1 calc R U . . .
C114 C -0.1825(7) 0.4788(4) 0.13273(17) 0.046(2) Uani 1 1 d D . . . .
C115 C -0.2067(9) 0.4656(6) 0.1058(2) 0.046(2) Uani 1 1 d . . . . .
H115 H -0.2291 0.4138 0.0968 0.055 Uiso 1 1 calc R U . . .
C116 C -0.1987(8) 0.5270(6) 0.0918(2) 0.043(2) Uani 1 1 d . . . . .
S101 S -0.1987(2) 0.39815(15) 0.14943(6) 0.0536(7) Uani 1 1 d D . . . .
O111 O -0.0935(10) 0.3607(7) 0.1447(3) 0.0648(18) Uiso 0.5 1 d D . P N 1
O112 O -0.3147(9) 0.3467(6) 0.1386(2) 0.0648(18) Uiso 0.5 1 d D . P N 1
O113 O -0.1957(12) 0.4269(7) 0.17718(16) 0.0648(18) Uiso 0.5 1 d D . P N 1
O114 O -0.1654(12) 0.3356(6) 0.1322(2) 0.0648(18) Uiso 0.5 1 d D . P N 2
O115 O -0.3294(8) 0.3821(7) 0.1533(3) 0.0648(18) Uiso 0.5 1 d D . P N 2
O116 O -0.1185(11) 0.4221(7) 0.17382(19) 0.0648(18) Uiso 0.5 1 d D . P N 2
O102 O 0.0638(7) 0.7401(4) 0.12427(15) 0.0514(17) Uani 1 1 d . . . . .
C120 C -0.1451(9) 0.6973(6) 0.1483(2) 0.049(3) Uani 1 1 d . . . . .
H12A H -0.1646 0.7323 0.1359 0.059 Uiso 1 1 calc R U . . .
H12B H -0.2086 0.6946 0.1605 0.059 Uiso 1 1 calc R U . . .
C121 C 0.0804(9) 0.7576(6) 0.1510(2) 0.045(2) Uani 1 1 d . . . . .
C122 C 0.1919(8) 0.7989(5) 0.1648(2) 0.043(2) Uani 1 1 d . . . . .
C123 C 0.1985(9) 0.8127(6) 0.1918(2) 0.049(3) Uani 1 1 d . . . . .
H123 H 0.2736 0.8403 0.2015 0.059 Uiso 1 1 calc R U . . .
C124 C 0.1023(8) 0.7885(5) 0.20505(15) 0.049(3) Uani 1 1 d D . . . .
C125 C -0.0097(10) 0.7491(6) 0.1908(2) 0.050(3) Uani 1 1 d . . . . .
H125 H -0.0780 0.7329 0.1999 0.060 Uiso 1 1 calc R U . . .
C126 C -0.0220(8) 0.7335(5) 0.1639(2) 0.040(2) Uani 1 1 d . . . . .
S102 S 0.1156(3) 0.81358(18) 0.23934(6) 0.0624(7) Uani 1 1 d D . . . .
O121 O 0.2452(7) 0.8334(6) 0.24829(19) 0.0652(18) Uiso 0.6667 1 d D . P O 1
O122 O 0.0605(9) 0.8819(5) 0.24399(19) 0.0652(18) Uiso 0.6667 1 d D . P O 1
O123 O 0.0511(9) 0.7496(5) 0.24955(19) 0.0652(18) Uiso 0.6667 1 d D . P O 1
O124 O 0.0065(12) 0.7684(9) 0.2473(3) 0.0652(18) Uiso 0.3333 1 d D . P O 2
O125 O 0.2244(12) 0.7895(11) 0.2497(2) 0.0652(18) Uiso 0.3333 1 d D . P O 2
O126 O 0.1206(18) 0.8946(5) 0.2453(3) 0.0652(18) Uiso 0.3333 1 d D . P O 2
O103 O 0.3572(7) 0.7684(5) 0.10152(17) 0.061(2) Uani 1 1 d . . . . .
C130 C 0.3006(10) 0.8283(6) 0.1513(3) 0.054(3) Uani 1 1 d . . . . .
H13A H 0.3492 0.8767 0.1618 0.065 Uiso 1 1 calc R U . . .
H13B H 0.2714 0.8407 0.1341 0.065 Uiso 1 1 calc R U . . .
C131 C 0.4094(9) 0.7406(6) 0.1220(2) 0.049(3) Uani 1 1 d . . . . .
C132 C 0.4903(9) 0.6886(6) 0.1190(2) 0.047(2) Uani 1 1 d . . . . .
C133 C 0.5369(9) 0.6606(6) 0.1411(2) 0.049(2) Uani 1 1 d . . . . .
H133 H 0.5887 0.6236 0.1392 0.059 Uiso 1 1 calc R U . . .
C134 C 0.5081(8) 0.6863(5) 0.16517(17) 0.051(3) Uani 1 1 d D . . . .
C135 C 0.4283(9) 0.7406(6) 0.1680(2) 0.049(3) Uani 1 1 d . . . . .
H135 H 0.4077 0.7572 0.1849 0.059 Uiso 1 1 calc R U . . .
C136 C 0.3817(9) 0.7688(7) 0.1475(2) 0.049(3) Uani 1 1 d . . . . .
S103 S 0.5720(3) 0.65338(18) 0.19280(6) 0.0598(7) Uani 1 1 d D . . . .
O131 O 0.4820(8) 0.6523(6) 0.21127(16) 0.092(3) Uani 1 1 d D . . . .
O132 O 0.5939(8) 0.5772(4) 0.18372(18) 0.079(3) Uani 1 1 d D . . . .
O133 O 0.6848(6) 0.7085(5) 0.20267(16) 0.070(2) Uani 1 1 d D . . . .
O104 O 0.3299(7) 0.6587(5) 0.05695(16) 0.059(2) Uani 1 1 d . . . . .
C140 C 0.5291(9) 0.6618(6) 0.0927(2) 0.046(2) Uani 1 1 d . . . . .
H14A H 0.6152 0.6543 0.0951 0.056 Uiso 1 1 calc R U . . .
H14B H 0.5254 0.7022 0.0814 0.056 Uiso 1 1 calc R U . . .
C141 C 0.3468(9) 0.5854(7) 0.0612(2) 0.046(2) Uani 1 1 d . . . . .
C142 C 0.2735(9) 0.5175(6) 0.04781(19) 0.043(2) Uani 1 1 d . . . . .
C143 C 0.2988(8) 0.4475(6) 0.0547(2) 0.043(2) Uani 1 1 d . . . . .
H143 H 0.2508 0.3995 0.0459 0.051 Uiso 1 1 calc R U . . .
C144 C 0.3932(7) 0.4476(5) 0.07407(17) 0.044(2) Uani 1 1 d D . . . .
C145 C 0.4682(8) 0.5157(6) 0.0857(2) 0.044(2) Uani 1 1 d . . . . .
H145 H 0.5361 0.5148 0.0980 0.052 Uiso 1 1 calc R U . . .
C146 C 0.4460(8) 0.5859(6) 0.07960(19) 0.042(2) Uani 1 1 d . . . . .
S104 S 0.4272(2) 0.35962(16) 0.08195(6) 0.0550(7) Uani 1 1 d D . . . .
O141 O 0.4583(6) 0.3718(4) 0.11020(13) 0.060(2) Uani 1 1 d D . . . .
O142 O 0.3160(7) 0.3013(4) 0.07350(16) 0.074(3) Uani 1 1 d D . . . .
O143 O 0.5299(7) 0.3455(5) 0.06807(17) 0.079(3) Uani 1 1 d D . . . .
O105 O 0.0226(7) 0.5826(4) 0.05620(15) 0.0514(17) Uani 1 1 d . . . . .
C150 C 0.1752(9) 0.5158(7) 0.0257(2) 0.049(3) Uani 1 1 d . . . . .
H15A H 0.2009 0.4923 0.0092 0.059 Uiso 1 1 calc R U . . .
H15B H 0.1685 0.5699 0.0239 0.059 Uiso 1 1 calc R U . . .
C151 C -0.0281(9) 0.5079(6) 0.04399(19) 0.039(2) Uani 1 1 d . . . . .
C152 C -0.1456(9) 0.4716(6) 0.0469(2) 0.042(2) Uani 1 1 d . . . . .
C153 C -0.1871(9) 0.3954(6) 0.0345(2) 0.049(3) Uani 1 1 d . . . . .
H153 H -0.2676 0.3689 0.0362 0.059 Uiso 1 1 calc R U . . .
C154 C -0.1101(9) 0.3576(5) 0.01954(16) 0.053(3) Uani 1 1 d D . . . .
C155 C 0.0063(10) 0.3969(6) 0.01707(19) 0.045(2) Uani 1 1 d . . . . .
H155 H 0.0574 0.3715 0.0067 0.054 Uiso 1 1 calc R U . . .
C156 C 0.0494(9) 0.4711(6) 0.02916(19) 0.043(2) Uani 1 1 d . . . . .
S105 S -0.1639(3) 0.26423(17) 0.00129(6) 0.0697(9) Uani 1 1 d D . . . .
O151 O -0.2394(12) 0.2188(7) 0.0171(2) 0.079(2) Uiso 0.5 1 d D . P P 1
O152 O -0.2280(13) 0.2741(8) -0.0231(2) 0.079(2) Uiso 0.5 1 d D . P P 1
O153 O -0.0520(10) 0.2329(7) -0.0033(3) 0.079(2) Uiso 0.5 1 d D . P P 1
O154 O -0.2846(10) 0.2361(7) 0.0089(3) 0.079(2) Uiso 0.5 1 d D . P P 2
O155 O -0.1696(14) 0.2741(7) -0.02610(17) 0.079(2) Uiso 0.5 1 d D . P P 2
O156 O -0.0757(12) 0.2167(7) 0.0081(3) 0.079(2) Uiso 0.5 1 d D . P P 2
O201 O 0.1581(7) 0.0354(4) 0.24909(15) 0.0501(17) Uani 1 1 d . . . . .
C210 C 0.1392(9) -0.0139(5) 0.1917(2) 0.043(2) Uani 1 1 d . . . . .
H21A H 0.2148 -0.0190 0.1835 0.052 Uiso 1 1 calc R U . . .
H21B H 0.1328 -0.0485 0.2051 0.052 Uiso 1 1 calc R U . . .
C211 C 0.1715(8) 0.0887(5) 0.2322(2) 0.040(2) Uani 1 1 d . . . . .
C212 C 0.2059(8) 0.1662(6) 0.2444(2) 0.042(2) Uani 1 1 d . . . . .
C213 C 0.2146(8) 0.2253(6) 0.2288(2) 0.046(2) Uani 1 1 d . . . . .
H213 H 0.2367 0.2783 0.2367 0.055 Uiso 1 1 calc R U . . .
C214 C 0.1908(7) 0.2062(4) 0.20219(18) 0.044(2) Uani 1 1 d D . . . .
C215 C 0.1646(9) 0.1293(6) 0.1900(2) 0.046(2) Uani 1 1 d . . . . .
H215 H 0.1533 0.1176 0.1715 0.056 Uiso 1 1 calc R U . . .
C216 C 0.1550(8) 0.0688(5) 0.2052(2) 0.039(2) Uani 1 1 d . . . . .
S201 S 0.2098(2) 0.28189(15) 0.18290(6) 0.0557(7) Uani 1 1 d D . . . .
O211 O 0.3357(7) 0.2902(4) 0.17668(18) 0.081(3) Uani 1 1 d D . . . .
O212 O 0.1224(8) 0.2562(6) 0.15983(16) 0.098(4) Uani 1 1 d D U . . .
O213 O 0.1888(9) 0.3502(4) 0.1986(2) 0.110(4) Uani 1 1 d D . . . .
O202 O -0.0070(6) 0.0948(4) 0.27801(14) 0.0483(17) Uani 1 1 d . . . . .
C220 C 0.2398(10) 0.1853(7) 0.2736(2) 0.055(3) Uani 1 1 d . . . . .
H22A H 0.3166 0.2251 0.2770 0.066 Uiso 1 1 calc R U . . .
H22B H 0.2584 0.1381 0.2800 0.066 Uiso 1 1 calc R U . . .
C221 C 0.0304(9) 0.1684(6) 0.29119(19) 0.041(2) Uani 1 1 d . . . . .
C222 C -0.0532(9) 0.1948(6) 0.3070(2) 0.044(2) Uani 1 1 d . . . . .
C223 C -0.0197(10) 0.2674(6) 0.3215(2) 0.054(3) Uani 1 1 d . . . . .
H223 H -0.0752 0.2859 0.3324 0.065 Uiso 1 1 calc R U . . .
C224 C 0.0925(9) 0.3141(5) 0.32047(18) 0.061(3) Uani 1 1 d D . . . .
C225 C 0.1754(10) 0.2878(6) 0.3045(2) 0.054(3) Uani 1 1 d . . . . .
H225 H 0.2527 0.3201 0.3038 0.064 Uiso 1 1 calc R U . . .
C226 C 0.1453(9) 0.2147(6) 0.2897(2) 0.047(2) Uani 1 1 d . . . . .
S202 S 0.1409(3) 0.40305(18) 0.34191(8) 0.0758(10) Uani 1 1 d D . . . .
O221 O 0.2607(10) 0.4375(7) 0.3365(3) 0.080(2) Uiso 0.5 1 d D . P Q 1
O222 O 0.0501(11) 0.4496(7) 0.3375(3) 0.080(2) Uiso 0.5 1 d D . P Q 1
O223 O 0.1439(14) 0.3824(8) 0.36824(18) 0.080(2) Uiso 0.5 1 d D . P Q 1
O224 O 0.2251(12) 0.4522(7) 0.3282(3) 0.080(2) Uiso 0.5 1 d D . P Q 2
O225 O 0.0336(10) 0.4351(7) 0.3461(3) 0.080(2) Uiso 0.5 1 d D . P Q 2
O226 O 0.2030(13) 0.3863(8) 0.3653(2) 0.080(2) Uiso 0.5 1 d D . P Q 2
O203 O -0.3300(7) 0.0104(4) 0.27067(15) 0.0510(18) Uani 1 1 d . . . . .
C230 C -0.1756(9) 0.1421(6) 0.3081(2) 0.046(2) Uani 1 1 d . . . . .
H23A H -0.2030 0.1547 0.3255 0.055 Uiso 1 1 calc R U . . .
H23B H -0.1641 0.0876 0.3061 0.055 Uiso 1 1 calc R U . . .
C231 C -0.3482(9) 0.0854(6) 0.2707(2) 0.044(2) Uani 1 1 d . . . . .
C232 C -0.4427(9) 0.0941(6) 0.2525(2) 0.043(2) Uani 1 1 d . . . . .
C233 C -0.4646(9) 0.1676(6) 0.2506(2) 0.047(2) Uani 1 1 d . . . . .
H233 H -0.5295 0.1742 0.2384 0.057 Uiso 1 1 calc R U . . .
C234 C -0.3917(8) 0.2318(4) 0.26644(18) 0.049(3) Uani 1 1 d D . . . .
C235 C -0.2999(9) 0.2218(6) 0.2843(2) 0.047(2) Uani 1 1 d . . . . .
H235 H -0.2513 0.2662 0.2951 0.057 Uiso 1 1 calc R U . . .
C236 C -0.2751(9) 0.1493(6) 0.2872(2) 0.044(2) Uani 1 1 d . . . . .
S203 S -0.4224(3) 0.32608(17) 0.26486(7) 0.0668(9) Uani 1 1 d D . . . .
O231 O -0.3128(10) 0.3805(6) 0.2777(3) 0.071(2) Uiso 0.5 1 d D . P Q 1
O232 O -0.4491(13) 0.3310(7) 0.23741(18) 0.071(2) Uiso 0.5 1 d D . P Q 1
O233 O -0.5287(10) 0.3314(7) 0.2791(3) 0.071(2) Uiso 0.5 1 d D . P Q 1
O234 O -0.3030(9) 0.3772(6) 0.2662(3) 0.071(2) Uiso 0.5 1 d D . P Q 2
O235 O -0.4955(12) 0.3204(7) 0.23964(19) 0.071(2) Uiso 0.5 1 d D . P Q 2
O236 O -0.4899(12) 0.3445(7) 0.2867(2) 0.071(2) Uiso 0.5 1 d D . P Q 2
O204 O -0.3508(7) -0.0784(4) 0.21957(15) 0.0519(18) Uani 1 1 d . . . . .
C240 C -0.5236(9) 0.0234(6) 0.2354(2) 0.045(2) Uani 1 1 d . . . . .
H24A H -0.5200 -0.0231 0.2439 0.054 Uiso 1 1 calc R U . . .
H24B H -0.6099 0.0307 0.2340 0.054 Uiso 1 1 calc R U . . .
C241 C -0.4065(8) -0.0427(5) 0.2015(2) 0.041(2) Uani 1 1 d . . . . .
C242 C -0.3832(9) -0.0610(6) 0.1755(2) 0.041(2) Uani 1 1 d . . . . .
C243 C -0.4271(9) -0.0193(6) 0.1564(2) 0.046(2) Uani 1 1 d . . . . .
H243 H -0.4085 -0.0286 0.1390 0.055 Uiso 1 1 calc R U . . .
C244 C -0.4978(7) 0.0354(5) 0.16365(17) 0.051(3) Uani 1 1 d D . . . .
C245 C -0.5273(8) 0.0474(6) 0.1891(2) 0.044(2) Uani 1 1 d . . . . .
H245 H -0.5788 0.0834 0.1933 0.053 Uiso 1 1 calc R U . . .
C246 C -0.4853(8) 0.0097(6) 0.2084(2) 0.042(2) Uani 1 1 d . . . . .
S204 S -0.5593(2) 0.08761(17) 0.14055(6) 0.0558(7) Uani 1 1 d D . . . .
O241 O -0.4958(7) 0.0770(5) 0.11791(13) 0.074(3) Uani 1 1 d D . . . .
O242 O -0.6892(6) 0.0558(5) 0.13546(15) 0.070(2) Uani 1 1 d D . . . .
O243 O -0.5355(6) 0.1678(3) 0.15319(15) 0.060(2) Uani 1 1 d D . . . .
O205 O -0.0996(6) -0.0478(4) 0.20439(14) 0.0479(16) Uani 1 1 d . . . . .
C250 C -0.3153(9) -0.1248(6) 0.1677(2) 0.047(2) Uani 1 1 d . . . . .
H25A H -0.3654 -0.1609 0.1528 0.056 Uiso 1 1 calc R U . . .
H25B H -0.3075 -0.1543 0.1825 0.056 Uiso 1 1 calc R U . . .
C251 C -0.0882(9) -0.0638(5) 0.1786(2) 0.040(2) Uani 1 1 d . . . . .
C252 C 0.0317(8) -0.0425(5) 0.1712(2) 0.038(2) Uani 1 1 d . . . . .
C253 C 0.0478(10) -0.0569(6) 0.1455(2) 0.046(2) Uani 1 1 d . . . . .
H253 H 0.1274 -0.0426 0.1403 0.055 Uiso 1 1 calc R U . . .
C254 C -0.0495(8) -0.0921(5) 0.12668(14) 0.044(2) Uani 1 1 d D . . . .
C255 C -0.1651(9) -0.1125(5) 0.1338(2) 0.041(2) Uani 1 1 d . . . . .
H255 H -0.2315 -0.1368 0.1208 0.050 Uiso 1 1 calc R U . . .
C256 C -0.1859(9) -0.0978(6) 0.1599(2) 0.045(2) Uani 1 1 d . . . . .
S205 S -0.0188(3) -0.11779(16) 0.09412(6) 0.0548(6) Uani 1 1 d D . . . .
O251 O -0.1144(7) -0.1836(4) 0.08273(15) 0.073(2) Uani 1 1 d D . . . .
O252 O -0.0215(8) -0.0513(4) 0.08108(14) 0.074(3) Uani 1 1 d D . . . .
O253 O 0.1018(6) -0.1381(4) 0.09601(15) 0.063(2) Uani 1 1 d D . . . .
O301 O -0.1532(8) 0.3108(5) 0.4227(2) 0.087(3) Uani 1 1 d . . . . .
C310 C -0.2438(11) 0.1624(8) 0.3967(2) 0.059(3) Uani 1 1 d . . . . .
H31A H -0.3263 0.1284 0.3931 0.071 Uiso 1 1 calc R U . . .
H31B H -0.2505 0.2119 0.3903 0.071 Uiso 1 1 calc R U . . .
C311 C -0.1719(9) 0.2553(6) 0.4394(2) 0.048(3) Uani 1 1 d . . . . .
C312 C -0.1612(9) 0.2732(6) 0.4658(3) 0.050(3) Uani 1 1 d . . . . .
C313 C -0.1772(10) 0.2116(6) 0.4805(2) 0.051(3) Uani 1 1 d . . . . .
H313 H -0.1705 0.2220 0.4991 0.061 Uiso 1 1 calc R U . . .
C314 C -0.2025(9) 0.1363(5) 0.46794(19) 0.051(3) Uani 1 1 d D . . . .
C315 C -0.2228(9) 0.1196(6) 0.4412(2) 0.047(2) Uani 1 1 d . . . . .
H315 H -0.2464 0.0671 0.4329 0.056 Uiso 1 1 calc R U . . .
C316 C -0.2089(9) 0.1795(6) 0.4260(2) 0.046(2) Uani 1 1 d . . . . .
S301 S -0.2238(3) 0.0590(2) 0.48611(7) 0.0754(9) Uani 1 1 d D . . . .
O311 O -0.1071(12) 0.0312(8) 0.4894(3) 0.072(5) Uiso 0.5 1 d D . P R 1
O312 O -0.2648(12) 0.0886(9) 0.5114(2) 0.074(5) Uiso 0.5 1 d D . P R 1
O313 O -0.3250(9) -0.0032(6) 0.4704(2) 0.030(2) Uiso 0.5 1 d D . P R 1
O314 O -0.323(3) 0.068(2) 0.4984(7) 0.146(11) Uiso 0.5 1 d . . P R 2
O315 O -0.162(3) 0.0108(18) 0.4767(6) 0.121(9) Uiso 0.5 1 d . . P R 2
O316 O -0.133(4) 0.090(2) 0.5094(8) 0.166(13) Uiso 0.5 1 d . . P R 2
O302 O 0.0776(8) 0.3956(5) 0.45987(18) 0.065(2) Uani 1 1 d . . . . .
C320 C -0.1472(12) 0.3566(7) 0.4793(3) 0.076(4) Uani 1 1 d . . . . .
H32A H -0.2166 0.3596 0.4898 0.091 Uiso 1 1 calc R U . . .
H32B H -0.1541 0.3902 0.4657 0.091 Uiso 1 1 calc R U . . .
C321 C 0.0819(10) 0.4109(6) 0.4859(3) 0.054(3) Uani 1 1 d . . . . .
C322 C 0.1919(10) 0.4491(6) 0.5019(3) 0.062(3) Uani 1 1 d . . . . .
C323 C 0.1884(14) 0.4621(7) 0.5285(3) 0.071(4) Uani 1 1 d . . . . .
H323 H 0.2598 0.4912 0.5392 0.085 Uiso 1 1 calc R U . . .
C324 C 0.0909(14) 0.4362(7) 0.53983(19) 0.087(5) Uani 1 1 d D . . . .
C325 C -0.0216(15) 0.4039(8) 0.5246(4) 0.088(5) Uani 1 1 d . . . . .
H325 H -0.0945 0.3918 0.5326 0.106 Uiso 1 1 calc R U . . .
C326 C -0.0255(11) 0.3898(6) 0.4973(3) 0.058(3) Uani 1 1 d . . . . .
S302 S 0.1025(6) 0.4542(3) 0.57440(11) 0.128(2) Uani 1 1 d D . . . .
O321 O -0.0056(13) 0.4094(9) 0.5825(3) 0.111(3) Uiso 0.6667 1 d D . P C 1
O322 O 0.2157(12) 0.4286(9) 0.5840(3) 0.111(3) Uiso 0.6667 1 d D . P C 1
O323 O 0.1143(14) 0.5378(7) 0.5817(3) 0.111(3) Uiso 0.6667 1 d D . P C 1
O324 O -0.0094(17) 0.4822(15) 0.5803(4) 0.111(3) Uiso 0.3333 1 d D . P C 2
O325 O 0.106(3) 0.3794(9) 0.5832(3) 0.111(3) Uiso 0.3333 1 d D . P C 2
O326 O 0.2136(17) 0.5116(12) 0.5834(3) 0.111(3) Uiso 0.3333 1 d D . P C 2
O303 O 0.3594(10) 0.4145(6) 0.4404(2) 0.094(3) Uani 1 1 d . . . . .
C330 C 0.3069(10) 0.4746(7) 0.4903(3) 0.074(4) Uani 1 1 d . . . . .
H33A H 0.3581 0.5198 0.5020 0.089 Uiso 1 1 calc R U . . .
H33B H 0.2856 0.4915 0.4734 0.089 Uiso 1 1 calc R U . . .
C331 C 0.4070(11) 0.3842(7) 0.4611(3) 0.063(3) Uani 1 1 d . . . . .
C332 C 0.4823(11) 0.3284(8) 0.4568(3) 0.067(3) Uani 1 1 d . . . . .
C333 C 0.5246(10) 0.2987(6) 0.4788(3) 0.058(3) Uani 1 1 d . . . . .
H333 H 0.5745 0.2606 0.4767 0.069 Uiso 1 1 calc R U . . .
C334 C 0.4960(8) 0.3232(6) 0.50324(18) 0.060(3) Uani 1 1 d D . . . .
C335 C 0.4263(10) 0.3788(7) 0.5069(3) 0.060(3) Uani 1 1 d . . . . .
H335 H 0.4084 0.3957 0.5240 0.072 Uiso 1 1 calc R U . . .
C336 C 0.3811(10) 0.4112(6) 0.4860(3) 0.058(3) Uani 1 1 d . . . . .
S303 S 0.5615(3) 0.2883(2) 0.53047(8) 0.0772(9) Uani 1 1 d D . . . .
O331 O 0.5923(15) 0.2151(6) 0.5209(3) 0.093(3) Uiso 0.5 1 d D . P S 1
O332 O 0.6685(11) 0.3469(8) 0.5418(3) 0.093(3) Uiso 0.5 1 d D . P S 1
O333 O 0.4680(12) 0.2800(9) 0.5482(2) 0.093(3) Uiso 0.5 1 d D . P S 1
O334 O 0.5523(16) 0.2054(6) 0.5228(3) 0.093(3) Uiso 0.5 1 d D . P S 2
O335 O 0.6891(10) 0.3287(9) 0.5356(3) 0.093(3) Uiso 0.5 1 d D . P S 2
O336 O 0.4926(13) 0.3053(10) 0.5520(2) 0.093(3) Uiso 0.5 1 d D . P S 2
O304 O 0.3171(8) 0.3106(5) 0.39515(18) 0.071(2) Uani 1 1 d . . . . .
C340 C 0.5162(11) 0.3029(8) 0.4299(3) 0.069(4) Uani 1 1 d . . . . .
H34A H 0.5148 0.3456 0.4195 0.083 Uiso 1 1 calc R U . . .
H34B H 0.6013 0.2935 0.4317 0.083 Uiso 1 1 calc R U . . .
C341 C 0.3357(10) 0.2360(7) 0.3973(2) 0.051(3) Uani 1 1 d . . . . .
C342 C 0.2635(9) 0.1694(8) 0.3820(2) 0.051(3) Uani 1 1 d . . . . .
C343 C 0.2870(10) 0.0988(8) 0.3861(2) 0.057(3) Uani 1 1 d . . . . .
H343 H 0.2379 0.0531 0.3761 0.068 Uiso 1 1 calc R U . . .
C344 C 0.3803(9) 0.0925(5) 0.4043(2) 0.059(3) Uani 1 1 d D . . . .
C345 C 0.4542(10) 0.1570(8) 0.4186(2) 0.057(3) Uani 1 1 d . . . . .
H345 H 0.5203 0.1521 0.4308 0.068 Uiso 1 1 calc R U . . .
C346 C 0.4323(10) 0.2306(8) 0.4152(2) 0.057(3) Uani 1 1 d . . . . .
S304 S 0.4165(3) 0.0004(2) 0.40677(9) 0.0855(12) Uani 1 1 d D . . . .
O341 O 0.4662(9) 0.0027(6) 0.43311(19) 0.111(4) Uani 1 1 d D . . . .
O342 O 0.3058(8) -0.0556(5) 0.3988(2) 0.110(4) Uani 1 1 d D U . . .
O343 O 0.5079(9) -0.0086(6) 0.3890(2) 0.106(4) Uani 1 1 d D U . . .
O305 O 0.0085(7) 0.2372(4) 0.39119(15) 0.0529(18) Uani 1 1 d . . . . .
C350 C 0.1634(10) 0.1749(8) 0.3599(2) 0.056(3) Uani 1 1 d . . . . .
H35A H 0.1574 0.2300 0.3601 0.067 Uiso 1 1 calc R U . . .
H35B H 0.1884 0.1558 0.3428 0.067 Uiso 1 1 calc R U . . .
C351 C -0.0368(9) 0.1631(6) 0.3789(2) 0.044(2) Uani 1 1 d . . . . .
C352 C -0.1570(9) 0.1243(6) 0.3810(2) 0.047(2) Uani 1 1 d . . . . .
C353 C -0.1956(10) 0.0507(6) 0.3674(2) 0.052(3) Uani 1 1 d . . . . .
H353 H -0.2756 0.0228 0.3689 0.062 Uiso 1 1 calc R U . . .
C354 C -0.1200(9) 0.0157(5) 0.35162(17) 0.057(3) Uani 1 1 d D . . . .
C355 C -0.0049(10) 0.0560(6) 0.3496(2) 0.048(2) Uani 1 1 d . . . . .
H355 H 0.0460 0.0323 0.3387 0.058 Uiso 1 1 calc R U . . .
C356 C 0.0389(9) 0.1287(7) 0.3627(2) 0.048(2) Uani 1 1 d . . . . .
S305 S -0.1793(4) -0.07374(18) 0.33109(6) 0.0761(10) Uani 1 1 d D . . . .
O351 O -0.2189(13) -0.0548(7) 0.30578(19) 0.080(2) Uiso 0.5 1 d D . P T 1
O352 O -0.0745(11) -0.1137(7) 0.3294(3) 0.080(2) Uiso 0.5 1 d D . P T 1
O353 O -0.2761(11) -0.1153(7) 0.3433(3) 0.080(2) Uiso 0.5 1 d D . P T 1
O354 O -0.2716(12) -0.0570(8) 0.3118(2) 0.080(2) Uiso 0.5 1 d D . P T 2
O355 O -0.0784(11) -0.0995(7) 0.3196(3) 0.080(2) Uiso 0.5 1 d D . P T 2
O356 O -0.2376(13) -0.1260(6) 0.3477(2) 0.080(2) Uiso 0.5 1 d D . P T 2
C11 C 0.0576(12) 0.3782(8) 0.0941(3) 0.079(4) Uani 1 1 d D U . . .
H11C H 0.0520 0.3973 0.0773 0.119 Uiso 1 1 calc R U . . .
H11D H 0.1097 0.3392 0.0935 0.119 Uiso 1 1 calc R U . . .
H11E H -0.0249 0.3549 0.0976 0.119 Uiso 1 1 calc R U . . .
N11 N 0.1118(9) 0.4438(6) 0.1151(2) 0.063(3) Uani 1 1 d D U . . .
C12 C 0.1352(12) 0.4443(8) 0.1401(3) 0.073(4) Uani 1 1 d . U . . .
H12C H 0.1219 0.3991 0.1483 0.087 Uiso 1 1 calc R U . . .
N12 N 0.1784(11) 0.5128(8) 0.1524(2) 0.078(3) Uani 1 1 d D U . . .
C13 C 0.1433(12) 0.5195(8) 0.1117(3) 0.068(3) Uani 1 1 d . U . . .
H13C H 0.1388 0.5374 0.0953 0.081 Uiso 1 1 calc R U . . .
C14 C 0.1817(12) 0.5652(8) 0.1347(3) 0.065(3) Uani 1 1 d . U . . .
H14C H 0.2054 0.6202 0.1381 0.078 Uiso 1 1 calc R U . . .
C15 C 0.2197(17) 0.5261(11) 0.1804(2) 0.110(6) Uani 1 1 d D U . . .
H15C H 0.3084 0.5498 0.1838 0.132 Uiso 1 1 calc R U . . .
H15D H 0.2061 0.4766 0.1876 0.132 Uiso 1 1 calc R U . . .
C16 C 0.1451(17) 0.5801(10) 0.1927(3) 0.111(6) Uani 1 1 d D U . . .
H16A H 0.0566 0.5570 0.1881 0.133 Uiso 1 1 calc R U . . .
H16B H 0.1617 0.6297 0.1857 0.133 Uiso 1 1 calc R U . . .
C17 C 0.174(2) 0.5961(11) 0.2219(3) 0.183(12) Uani 1 1 d D U . . .
H17A H 0.1512 0.6461 0.2285 0.219 Uiso 1 1 calc R U . . .
H17B H 0.2632 0.6011 0.2267 0.219 Uiso 1 1 calc R U . . .
C18 C 0.106(3) 0.5330(14) 0.2349(4) 0.195(13) Uani 1 1 d D U . . .
H18A H 0.1347 0.4841 0.2298 0.234 Uiso 1 1 calc R U . . .
H18B H 0.0166 0.5241 0.2288 0.234 Uiso 1 1 calc R U . . .
C19 C 0.125(4) 0.555(2) 0.2643(4) 0.242(18) Uani 1 1 d D U . . .
H19A H 0.2124 0.5555 0.2706 0.290 Uiso 1 1 calc R U . . .
H19B H 0.1089 0.6074 0.2691 0.290 Uiso 1 1 calc R U . . .
C20 C 0.043(5) 0.498(3) 0.2772(6) 0.42(4) Uani 1 1 d D U . . .
H20A H 0.0583 0.5138 0.2962 0.626 Uiso 1 1 calc R U . . .
H20B H -0.0429 0.4979 0.2712 0.626 Uiso 1 1 calc R U . . .
H20C H 0.0605 0.4461 0.2727 0.626 Uiso 1 1 calc R U . . .
C21 C -0.0449(16) 0.3151(9) 0.2436(3) 0.098(5) Uani 1 1 d D U . . .
H21C H -0.0486 0.2942 0.2601 0.147 Uiso 1 1 calc R U . . .
H21D H 0.0410 0.3359 0.2416 0.147 Uiso 1 1 calc R U . . .
H21E H -0.0921 0.3567 0.2437 0.147 Uiso 1 1 calc R U . . .
N21 N -0.0972(11) 0.2528(7) 0.2218(3) 0.080(3) Uani 1 1 d D U . . .
C22 C -0.1099(12) 0.2562(8) 0.1962(3) 0.067(3) Uani 1 1 d . U . . .
H22C H -0.0892 0.3016 0.1883 0.080 Uiso 1 1 calc R U . . .
N22 N -0.1552(9) 0.1869(7) 0.18384(19) 0.065(3) Uani 1 1 d D U . . .
C23 C -0.1396(12) 0.1773(8) 0.2248(3) 0.069(3) Uani 1 1 d . U . . .
H23C H -0.1445 0.1576 0.2409 0.083 Uiso 1 1 calc R U . . .
C24 C -0.1719(13) 0.1375(8) 0.2014(3) 0.074(4) Uani 1 1 d . U . . .
H24C H -0.2019 0.0830 0.1975 0.089 Uiso 1 1 calc R U . . .
C25 C -0.1883(14) 0.1727(8) 0.1553(2) 0.079(4) Uani 1 1 d D U . . .
H25C H -0.1572 0.2205 0.1481 0.095 Uiso 1 1 calc R U . . .
H25D H -0.2790 0.1605 0.1514 0.095 Uiso 1 1 calc R U . . .
C26 C -0.1364(14) 0.1076(8) 0.1425(2) 0.084(4) Uani 1 1 d D U . . .
H26A H -0.1684 0.0598 0.1497 0.101 Uiso 1 1 calc R U . . .
H26B H -0.0458 0.1195 0.1468 0.101 Uiso 1 1 calc R U . . .
C27 C -0.1679(15) 0.0929(8) 0.1133(2) 0.099(5) Uani 1 1 d D U . . .
H27A H -0.1488 0.0423 0.1062 0.119 Uiso 1 1 calc R U . . .
H27B H -0.2571 0.0903 0.1089 0.119 Uiso 1 1 calc R U . . .
C28 C -0.097(3) 0.1560(11) 0.1007(3) 0.176(11) Uani 1 1 d D U . . .
H28A H -0.0087 0.1650 0.1075 0.211 Uiso 1 1 calc R U . . .
H28B H -0.1266 0.2049 0.1054 0.211 Uiso 1 1 calc R U . . .
C29 C -0.112(2) 0.1346(15) 0.0714(3) 0.165(11) Uani 1 1 d D U . . .
H29A H -0.1153 0.0781 0.0668 0.198 Uiso 1 1 calc R U . . .
H29B H -0.1901 0.1463 0.0640 0.198 Uiso 1 1 calc R U . . .
C30 C -0.007(4) 0.178(3) 0.0597(6) 0.37(3) Uani 1 1 d D U . . .
H30A H -0.0190 0.1633 0.0407 0.554 Uiso 1 1 calc R U . . .
H30B H -0.0041 0.2343 0.0640 0.554 Uiso 1 1 calc R U . . .
H30C H 0.0706 0.1662 0.0668 0.554 Uiso 1 1 calc R U . . .
C31 C 0.0414(17) 0.0285(10) 0.4296(4) 0.119(7) Uani 1 1 d D U . . .
H31C H 0.0403 0.0448 0.4123 0.179 Uiso 1 1 calc R U . . .
H31D H 0.0859 -0.0144 0.4299 0.179 Uiso 1 1 calc R U . . .
H31E H -0.0432 0.0112 0.4333 0.179 Uiso 1 1 calc R U . . .
N31 N 0.1039(12) 0.0948(7) 0.4497(3) 0.083(3) Uani 1 1 d D U . . .
C32 C 0.1259(15) 0.0993(11) 0.4749(4) 0.092(5) Uani 1 1 d . U . . .
H32C H 0.1178 0.0557 0.4839 0.111 Uiso 1 1 calc R U . . .
N32 N 0.1587(13) 0.1680(10) 0.4858(3) 0.094(4) Uani 1 1 d D U . . .
C33 C 0.1326(13) 0.1709(8) 0.4455(3) 0.071(3) Uani 1 1 d . U . . .
H33C H 0.1323 0.1873 0.4289 0.085 Uiso 1 1 calc R U . . .
C34 C 0.1608(13) 0.2175(9) 0.4683(3) 0.076(4) Uani 1 1 d . U . . .
H34C H 0.1783 0.2727 0.4714 0.091 Uiso 1 1 calc R U . . .
C35 C 0.204(2) 0.1771(16) 0.5136(3) 0.162(10) Uani 1 1 d D U . . .
H35C H 0.2928 0.2001 0.5168 0.195 Uiso 1 1 calc R U . . .
H35D H 0.1891 0.1267 0.5202 0.195 Uiso 1 1 calc R U . . .
C36 C 0.129(2) 0.2310(15) 0.5259(4) 0.158(10) Uani 1 1 d D U . . .
H36A H 0.0408 0.2076 0.5215 0.189 Uiso 1 1 calc R U . . .
H36B H 0.1449 0.2804 0.5187 0.189 Uiso 1 1 calc R U . . .
C37 C 0.160(3) 0.2474(17) 0.5552(4) 0.38(3) Uani 1 1 d D U . . .
H37A H 0.2483 0.2471 0.5598 0.452 Uiso 1 1 calc R U . . .
H37B H 0.1458 0.2998 0.5618 0.452 Uiso 1 1 calc R U . . .
C38 C 0.084(4) 0.1886(17) 0.5684(4) 0.27(2) Uani 1 1 d D U . . .
H38A H 0.1078 0.1377 0.5640 0.325 Uiso 1 1 calc R U . . .
H38B H -0.0037 0.1830 0.5617 0.325 Uiso 1 1 calc R U . . .
C39 C 0.099(3) 0.211(2) 0.5975(4) 0.240(18) Uani 1 1 d D U . . .
H39A H 0.0948 0.2662 0.6019 0.288 Uiso 1 1 calc R U . . .
H39B H 0.1816 0.2043 0.6047 0.288 Uiso 1 1 calc R U . . .
C40 C 0.003(4) 0.162(3) 0.6101(7) 0.37(3) Uani 1 1 d D U . . .
H40A H 0.0159 0.1787 0.6290 0.558 Uiso 1 1 calc R U . . .
H40B H -0.0789 0.1695 0.6033 0.558 Uiso 1 1 calc R U . . .
H40C H 0.0079 0.1076 0.6061 0.558 Uiso 1 1 calc R U . . .
C41 C 0.3209(15) 0.9041(13) 0.0634(5) 0.064(6) Uiso 0.5 1 d D . P U -1
H41A H 0.2642 0.8742 0.0485 0.096 Uiso 0.5 1 calc R U P U -1
H41B H 0.2980 0.8853 0.0795 0.096 Uiso 0.5 1 calc R U P U -1
H41C H 0.3165 0.9592 0.0646 0.096 Uiso 0.5 1 calc R U P U -1
N41 N 0.4467(12) 0.8945(7) 0.0598(3) 0.054(4) Uiso 0.5 1 d DG . P U -1
C42 C 0.4746(13) 0.8518(9) 0.0395(3) 0.088(9) Uiso 0.5 1 d DG . P U -1
H42A H 0.4183 0.8232 0.0252 0.106 Uiso 0.5 1 calc R U P U -1
N42 N 0.5941(16) 0.8555(8) 0.0423(4) 0.098(8) Uiso 0.5 1 d DG . P U -1
C43 C 0.6400(17) 0.9006(11) 0.0644(4) 0.086(9) Uiso 0.5 1 d DG . P U -1
H43A H 0.7243 0.9135 0.0714 0.103 Uiso 0.5 1 calc R U P U -1
C44 C 0.5489(15) 0.9247(11) 0.0753(3) 0.076(7) Uiso 0.5 1 d G . P U -1
H44A H 0.5558 0.9581 0.0914 0.091 Uiso 0.5 1 calc R U P U -1
C45 C 0.664(2) 0.8166(12) 0.0239(5) 0.26(4) Uiso 0.5 1 d D . P U -1
H45A H 0.7499 0.8460 0.0261 0.311 Uiso 0.5 1 calc R U P U -1
H45B H 0.6279 0.8170 0.0058 0.311 Uiso 0.5 1 calc R U P U -1
C46 C 0.665(2) 0.7349(12) 0.0277(6) 0.22(3) Uiso 0.5 1 d D . P U -1
H46A H 0.6592 0.7303 0.0464 0.260 Uiso 0.5 1 calc R U P U -1
H46B H 0.7440 0.7216 0.0233 0.260 Uiso 0.5 1 calc R U P U -1
C47 C 0.561(3) 0.6781(12) 0.0113(9) 0.139(16) Uiso 0.5 1 d D . P U -1
H47A H 0.4828 0.6834 0.0184 0.167 Uiso 0.5 1 calc R U P U -1
H47B H 0.5549 0.6907 -0.0068 0.167 Uiso 0.5 1 calc R U P U -1
C48 C 0.578(3) 0.5961(11) 0.0105(8) 0.117(13) Uiso 0.5 1 d D . P U -1
H48A H 0.6584 0.5916 0.0042 0.140 Uiso 0.5 1 calc R U P U -1
H48B H 0.5805 0.5829 0.0284 0.140 Uiso 0.5 1 calc R U P U -1
C49 C 0.478(3) 0.5391(14) -0.0068(7) 0.095(11) Uiso 0.5 1 d D . P U -1
H49A H 0.4904 0.5426 -0.0253 0.114 Uiso 0.5 1 calc R U P U -1
H49B H 0.3980 0.5528 -0.0038 0.114 Uiso 0.5 1 calc R U P U -1
C50 C 0.476(4) 0.4573(14) -0.0021(9) 0.127(15) Uiso 0.5 1 d D . P U -1
H50A H 0.4098 0.4221 -0.0139 0.190 Uiso 0.5 1 calc R U P U -1
H50B H 0.5552 0.4430 -0.0055 0.190 Uiso 0.5 1 calc R U P U -1
H50C H 0.4629 0.4532 0.0160 0.190 Uiso 0.5 1 calc R U P U -1
C51 C 0.405(3) -0.2348(18) 0.3667(6) 0.147(5) Uiso 0.5 1 d D . P . .
H51A H 0.3365 -0.2556 0.3760 0.220 Uiso 0.5 1 calc R U P . .
H51B H 0.4346 -0.2777 0.3571 0.220 Uiso 0.5 1 calc R U P . .
H51C H 0.4719 -0.2033 0.3793 0.220 Uiso 0.5 1 calc R U P . .
N51 N 0.363(2) -0.1863(13) 0.3484(5) 0.147(5) Uiso 0.5 1 d DG . P . .
C52 C 0.435(3) -0.1465(14) 0.3316(5) 0.147(5) Uiso 0.5 1 d DG . P . .
H52A H 0.5197 -0.1464 0.3302 0.176 Uiso 0.5 1 calc R U P . .
N52 N 0.360(3) -0.1068(11) 0.3172(4) 0.147(5) Uiso 0.5 1 d DG . P . .
C53 C 0.241(3) -0.1221(18) 0.3252(6) 0.147(5) Uiso 0.5 1 d G . P . .
H53A H 0.1717 -0.1028 0.3187 0.176 Uiso 0.5 1 calc R U P . .
C54 C 0.243(3) -0.1713(18) 0.3445(6) 0.147(5) Uiso 0.5 1 d DG . P . .
H54A H 0.1750 -0.1907 0.3532 0.176 Uiso 0.5 1 calc R U P . .
C55 C 0.400(4) -0.0583(14) 0.2977(5) 0.147(5) Uiso 0.5 1 d D . P . .
H55A H 0.3591 -0.0836 0.2802 0.176 Uiso 0.5 1 calc R U P . .
H55B H 0.4901 -0.0535 0.2974 0.176 Uiso 0.5 1 calc R U P . .
C56 C 0.371(3) 0.0211(13) 0.3036(6) 0.147(5) Uiso 0.5 1 d D . P . .
H56A H 0.3746 0.0464 0.2878 0.176 Uiso 0.5 1 calc R U P . .
H56B H 0.2855 0.0159 0.3083 0.176 Uiso 0.5 1 calc R U P . .
C57 C 0.457(4) 0.0713(13) 0.3255(7) 0.147(5) Uiso 0.5 1 d D . P . .
H57A H 0.4339 0.0563 0.3424 0.176 Uiso 0.5 1 calc R U P . .
H57B H 0.5417 0.0623 0.3239 0.176 Uiso 0.5 1 calc R U P . .
C58 C 0.456(4) 0.1556(13) 0.3258(8) 0.147(5) Uiso 0.5 1 d D . P . .
H58A H 0.4741 0.1695 0.3085 0.176 Uiso 0.5 1 calc R U P . .
H58B H 0.3732 0.1649 0.3285 0.176 Uiso 0.5 1 calc R U P . .
C59 C 0.547(4) 0.2072(16) 0.3463(8) 0.147(5) Uiso 0.5 1 d D . P . .
H59A H 0.6315 0.2035 0.3421 0.176 Uiso 0.5 1 calc R U P . .
H59B H 0.5373 0.1889 0.3633 0.176 Uiso 0.5 1 calc R U P . .
C60 C 0.534(4) 0.2904(16) 0.3487(9) 0.147(5) Uiso 0.5 1 d D . P . .
H60A H 0.5962 0.3218 0.3624 0.220 Uiso 0.5 1 calc R U P . .
H60B H 0.5462 0.3093 0.3320 0.220 Uiso 0.5 1 calc R U P . .
H60C H 0.4519 0.2947 0.3532 0.220 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 '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
O27W Gd1 O25W 136.9(6) . .
O27W Gd1 O211 71.9(5) . .
O25W Gd1 O211 150.1(5) . .
O115 Gd1 O211 124.9(4) 1_655 .
O27W Gd1 O26W 107.5(4) . .
O25W Gd1 O26W 93.9(5) . .
O211 Gd1 O26W 80.3(5) . .
O27W Gd1 O112 97.0(5) . 1_655
O25W Gd1 O112 53.4(5) . 1_655
O211 Gd1 O112 147.0(4) . 1_655
O26W Gd1 O112 73.4(5) . 1_655
O27W Gd1 O03W 93.8(5) . .
O25W Gd1 O03W 91.9(6) . .
O115 Gd1 O03W 152.9(4) 1_655 .
O211 Gd1 O03W 75.6(4) . .
O26W Gd1 O03W 140.9(5) . .
O112 Gd1 O03W 137.1(4) 1_655 .
O27W Gd1 O243 150.3(4) . 1_655
O25W Gd1 O243 72.6(4) . 1_655
O115 Gd1 O243 119.2(3) 1_655 1_655
O211 Gd1 O243 78.4(3) . 1_655
O26W Gd1 O243 65.7(4) . 1_655
O112 Gd1 O243 107.6(3) 1_655 1_655
O03W Gd1 O243 79.5(3) . 1_655
O27W Gd1 O141 62.9(4) . .
O25W Gd1 O141 78.4(4) . .
O115 Gd1 O141 80.8(3) 1_655 .
O211 Gd1 O141 121.6(3) . .
O26W Gd1 O141 146.2(4) . .
O112 Gd1 O141 75.8(3) 1_655 .
O03W Gd1 O141 72.7(3) . .
O243 Gd1 O141 138.7(3) 1_655 .
O115 Gd1 O33W 68.7(5) 1_655 .
O211 Gd1 O33W 69.1(4) . .
O03W Gd1 O33W 109.9(5) . .
O243 Gd1 O33W 141.8(4) 1_655 .
O141 Gd1 O33W 77.5(5) . .
O115 Gd1 O32W 63.8(5) 1_655 .
O211 Gd1 O32W 70.8(5) . .
O03W Gd1 O32W 142.9(5) . .
O243 Gd1 O32W 78.7(5) 1_655 .
O141 Gd1 O32W 139.8(4) . .
O33W Gd1 O32W 72.3(6) . .
O115 Gd1 O31W 92.5(5) 1_655 .
O211 Gd1 O31W 139.9(5) . .
O03W Gd1 O31W 74.9(5) . .
O243 Gd1 O31W 70.0(4) 1_655 .
O141 Gd1 O31W 73.6(4) . .
O33W Gd1 O31W 147.7(6) . .
O32W Gd1 O31W 123.8(6) . .
O07W Gd2 O13W 147.0(7) . .
O07W Gd2 O11W 75.0(8) . .
O13W Gd2 O11W 121.2(7) . .
O07W Gd2 O14W 78.0(8) . .
O13W Gd2 O14W 80.9(6) . .
O11W Gd2 O14W 71.3(7) . .
O07W Gd2 O09W 108.3(7) . .
O13W Gd2 O09W 75.9(6) . .
O11W Gd2 O09W 144.4(7) . .
O14W Gd2 O09W 144.2(7) . .
O07W Gd2 O08W 73.3(7) . .
O13W Gd2 O08W 134.8(6) . .
O11W Gd2 O08W 78.8(7) . .
O14W Gd2 O08W 142.8(6) . .
O09W Gd2 O08W 69.0(6) . .
O07W Gd2 O10W 74.5(7) . .
O13W Gd2 O10W 76.2(5) . .
O11W Gd2 O10W 139.6(6) . .
O14W Gd2 O10W 76.9(6) . .
O09W Gd2 O10W 71.4(5) . .
O08W Gd2 O10W 116.3(5) . .
O07W Gd2 O12W 136.8(7) . .
O13W Gd2 O12W 75.8(6) . .
O11W Gd2 O12W 73.6(7) . .
O14W Gd2 O12W 117.9(6) . .
O09W Gd2 O12W 82.3(6) . .
O08W Gd2 O12W 72.2(5) . .
O10W Gd2 O12W 145.4(5) . .
O05W Gd3 O06W 82.3(6) . .
O05W Gd3 O313 72.3(5) . 2_556
O06W Gd3 O313 143.8(5) . 2_556
O05W Gd3 O341 79.2(4) . 2_656
O06W Gd3 O341 75.7(4) . 2_656
O313 Gd3 O341 74.5(3) 2_556 2_656
O05W Gd3 O334 69.4(5) . .
O06W Gd3 O334 78.4(5) . .
O341 Gd3 O334 141.4(4) 2_656 .
O05W Gd3 O314 150.0(9) . 1_655
O06W Gd3 O314 84.4(10) . 1_655
O341 Gd3 O314 123.1(9) 2_656 1_655
O334 Gd3 O314 81.7(9) . 1_655
O05W Gd3 O312 138.2(5) . 1_655
O06W Gd3 O312 64.1(5) . 1_655
O313 Gd3 O312 148.5(4) 2_556 1_655
O341 Gd3 O312 112.9(4) 2_656 1_655
O05W Gd3 O04W 109.6(4) . .
O06W Gd3 O04W 139.8(4) . .
O313 Gd3 O04W 74.6(3) 2_556 .
O341 Gd3 O04W 143.2(3) 2_656 .
O334 Gd3 O04W 71.1(3) . .
O314 Gd3 O04W 66.1(9) 1_655 .
O312 Gd3 O04W 84.8(3) 1_655 .
O05W Gd3 O331 76.6(5) . .
O06W Gd3 O331 72.6(5) . .
O313 Gd3 O331 123.6(4) 2_556 .
O341 Gd3 O331 142.2(4) 2_656 .
O312 Gd3 O331 70.4(5) 1_655 .
O04W Gd3 O331 73.3(3) . .
O05W Gd3 O04W 142.3(4) . 2_656
O06W Gd3 O04W 106.3(4) . 2_656
O313 Gd3 O04W 81.1(3) 2_556 2_656
O341 Gd3 O04W 68.2(3) 2_656 2_656
O334 Gd3 O04W 147.8(4) . 2_656
O314 Gd3 O04W 67.4(8) 1_655 2_656
O312 Gd3 O04W 74.4(4) 1_655 2_656
O04W Gd3 O04W 87.62(17) . 2_656
O331 Gd3 O04W 141.1(3) . 2_656
O05W Gd3 Gd3 141.6(4) . 2_656
O06W Gd3 Gd3 136.1(4) . 2_656
O313 Gd3 Gd3 73.1(2) 2_556 2_656
O341 Gd3 Gd3 106.9(3) 2_656 2_656
O334 Gd3 Gd3 111.6(3) . 2_656
O314 Gd3 Gd3 56.9(9) 1_655 2_656
O312 Gd3 Gd3 75.5(3) 1_655 2_656
O04W Gd3 Gd3 44.23(12) . 2_656
O331 Gd3 Gd3 110.2(3) . 2_656
O04W Gd3 Gd3 43.40(13) 2_656 2_656
O122 Na1 O351 126.5(7) 1_545 .
O122 Na1 O13W 130.3(6) 1_545 1_545
O351 Na1 O13W 77.8(6) . 1_545
O122 Na1 O204 115.9(5) 1_545 .
O351 Na1 O204 104.4(5) . .
O13W Na1 O204 92.8(6) 1_545 .
O33W Na2 O235 104.6(6) . 1_655
O33W Na2 O213 81.6(5) . .
O235 Na2 O213 91.4(4) 1_655 .
O33W Na2 O12W 118.7(6) . 1_655
O235 Na2 O12W 112.8(6) 1_655 1_655
O213 Na2 O12W 140.6(5) . 1_655
O105 Na3 O251 120.3(6) . 1_565
O105 Na3 O101 70.9(4) . .
O251 Na3 O101 59.2(3) 1_565 .
O105 Na3 O155 76.1(5) . 2_565
O251 Na3 O155 116.5(6) 1_565 2_565
O101 Na3 O155 133.5(6) . 2_565
O223 Na4 O303 96.6(8) 2_566 2_566
O223 Na4 O321 113.9(8) 2_566 .
O303 Na4 O321 149.4(11) 2_566 .
O223 Na4 O302 115.4(10) 2_566 2_566
O303 Na4 O302 69.7(6) 2_566 2_566
O321 Na4 O302 97.8(7) . 2_566
O231 Na5 O19W 128.2(14) . .
O231 Na5 O07W 99.3(12) . .
O19W Na5 O07W 132.1(16) . .
O231 Na5 O222 122.4(15) . .
O19W Na5 O222 68.4(11) . .
O07W Na5 O222 92.5(12) . .
O19W Na5 O225 56.7(10) . .
O07W Na5 O225 100.9(12) . .
Gd3 O04W Gd3 92.38(17) . 2_656
Gd2 O07W Na5 122.5(11) . .
Gd2 O12W Na2 135.3(6) . 1_455
Gd2 O13W Na1 121.6(7) . 1_565
Gd1 O33W Na2 118.9(7) . .
C111 O101 Na3 141.0(8) . .
C152 C110 C116 115.2(8) . .
C152 C110 H11A 108.5 . .
C116 C110 H11A 108.5 . .
C152 C110 H11B 108.5 . .
C116 C110 H11B 108.5 . .
H11A C110 H11B 107.5 . .
O101 C111 C116 116.0(10) . .
O101 C111 C112 123.4(10) . .
C116 C111 C112 120.5(10) . .
C113 C112 C111 119.9(10) . .
C113 C112 C120 118.3(10) . .
C111 C112 C120 121.6(9) . .
C112 C113 C114 120.1(10) . .
C112 C113 H113 120.0 . .
C114 C113 H113 120.0 . .
C113 C114 C115 120.0(8) . .
C113 C114 S101 121.1(7) . .
C115 C114 S101 118.3(7) . .
C116 C115 C114 120.6(9) . .
C116 C115 H115 119.7 . .
C114 C115 H115 119.7 . .
C115 C116 C111 118.4(10) . .
C115 C116 C110 121.6(10) . .
C111 C116 C110 119.8(10) . .
O116 S101 O114 114.0(5) . .
O112 S101 O113 112.5(5) . .
O116 S101 O115 112.5(5) . .
O114 S101 O115 112.2(5) . .
O112 S101 O111 111.3(5) . .
O113 S101 O111 110.9(5) . .
O116 S101 C114 106.5(5) . .
O114 S101 C114 106.2(5) . .
O112 S101 C114 107.5(5) . .
O113 S101 C114 107.7(5) . .
O115 S101 C114 104.5(5) . .
O111 S101 C114 106.6(5) . .
S101 O112 Gd1 145.0(8) . 1_455
S101 O115 Gd1 150.2(8) . 1_455
C126 C120 C112 116.4(8) . .
C126 C120 H12A 108.2 . .
C112 C120 H12A 108.2 . .
C126 C120 H12B 108.2 . .
C112 C120 H12B 108.2 . .
H12A C120 H12B 107.4 . .
O102 C121 C122 122.5(9) . .
O102 C121 C126 116.3(9) . .
C122 C121 C126 121.2(10) . .
C123 C122 C121 117.5(9) . .
C123 C122 C130 120.5(10) . .
C121 C122 C130 122.0(10) . .
C124 C123 C122 123.0(9) . .
C124 C123 H123 118.5 . .
C122 C123 H123 118.5 . .
C123 C124 C125 118.8(9) . .
C123 C124 S102 120.1(7) . .
C125 C124 S102 120.9(7) . .
C126 C125 C124 120.9(9) . .
C126 C125 H125 119.6 . .
C124 C125 H125 119.6 . .
C125 C126 C121 118.6(10) . .
C125 C126 C120 121.2(9) . .
C121 C126 C120 120.1(10) . .
O126 S102 O125 113.5(6) . .
O123 S102 O121 114.2(5) . .
O126 S102 O124 112.2(6) . .
O125 S102 O124 110.4(6) . .
O123 S102 O122 112.0(5) . .
O121 S102 O122 110.0(5) . .
O126 S102 C124 108.2(5) . .
O123 S102 C124 107.9(5) . .
O125 S102 C124 106.7(5) . .
O121 S102 C124 106.6(4) . .
O124 S102 C124 105.3(5) . .
O122 S102 C124 105.6(4) . .
S102 O122 Na1 124.9(6) . 1_565
C122 C130 C136 111.3(9) . .
C122 C130 H13A 109.4 . .
C136 C130 H13A 109.4 . .
C122 C130 H13B 109.4 . .
C136 C130 H13B 109.4 . .
H13A C130 H13B 108.0 . .
O103 C131 C132 122.9(10) . .
O103 C131 C136 117.0(9) . .
C132 C131 C136 120.1(10) . .
C133 C132 C131 119.2(10) . .
C133 C132 C140 118.8(9) . .
C131 C132 C140 122.0(10) . .
C134 C133 C132 120.2(9) . .
C134 C133 H133 119.9 . .
C132 C133 H133 119.9 . .
C133 C134 C135 120.1(9) . .
C133 C134 S103 119.6(7) . .
C135 C134 S103 120.3(7) . .
C136 C135 C134 121.6(10) . .
C136 C135 H135 119.2 . .
C134 C135 H135 119.2 . .
C135 C136 C131 118.6(10) . .
C135 C136 C130 120.2(11) . .
C131 C136 C130 121.2(10) . .
O132 S103 O131 112.9(5) . .
O132 S103 O133 112.3(4) . .
O131 S103 O133 112.0(5) . .
O132 S103 C134 106.1(4) . .
O131 S103 C134 106.4(4) . .
O133 S103 C134 106.5(4) . .
C132 C140 C146 110.9(9) . .
C132 C140 H14A 109.5 . .
C146 C140 H14A 109.5 . .
C132 C140 H14B 109.5 . .
C146 C140 H14B 109.5 . .
H14A C140 H14B 108.0 . .
C142 C141 O104 123.1(9) . .
C142 C141 C146 122.7(10) . .
O104 C141 C146 114.2(10) . .
C141 C142 C143 116.9(9) . .
C141 C142 C150 123.2(10) . .
C143 C142 C150 119.7(10) . .
C144 C143 C142 120.7(9) . .
C144 C143 H143 119.6 . .
C142 C143 H143 119.6 . .
C145 C144 C143 120.5(8) . .
C145 C144 S104 118.7(6) . .
C143 C144 S104 120.5(7) . .
C144 C145 C146 120.5(9) . .
C144 C145 H145 119.8 . .
C146 C145 H145 119.8 . .
C145 C146 C141 118.5(10) . .
C145 C146 C140 120.3(9) . .
C141 C146 C140 121.2(9) . .
O143 S104 O142 113.3(4) . .
O143 S104 O141 112.5(4) . .
O142 S104 O141 112.0(4) . .
O143 S104 C144 106.3(4) . .
O142 S104 C144 106.1(4) . .
O141 S104 C144 106.0(4) . .
S104 O141 Gd1 140.8(5) . .
C151 O105 Na3 120.3(7) . .
C142 C150 C156 114.1(8) . .
C142 C150 H15A 108.7 . .
C156 C150 H15A 108.7 . .
C142 C150 H15B 108.7 . .
C156 C150 H15B 108.7 . .
H15A C150 H15B 107.6 . .
C152 C151 O105 122.2(9) . .
C152 C151 C156 122.5(9) . .
O105 C151 C156 115.3(9) . .
C151 C152 C153 117.9(10) . .
C151 C152 C110 121.4(10) . .
C153 C152 C110 120.6(10) . .
C152 C153 C154 120.2(9) . .
C152 C153 H153 119.9 . .
C154 C153 H153 119.9 . .
C155 C154 C153 119.4(8) . .
C155 C154 S105 118.9(7) . .
C153 C154 S105 121.4(7) . .
C156 C155 C154 121.6(9) . .
C156 C155 H155 119.2 . .
C154 C155 H155 119.2 . .
C155 C156 C151 118.3(10) . .
C155 C156 C150 121.9(9) . .
C151 C156 C150 119.6(10) . .
O151 S105 O152 114.3(6) . .
O154 S105 O156 112.2(6) . .
O154 S105 O155 112.2(6) . .
O156 S105 O155 112.1(6) . .
O151 S105 O153 111.3(5) . .
O152 S105 O153 110.7(5) . .
O151 S105 C154 107.5(5) . .
O152 S105 C154 107.3(5) . .
O154 S105 C154 106.4(5) . .
O156 S105 C154 106.9(5) . .
O155 S105 C154 106.5(5) . .
O153 S105 C154 105.2(5) . .
S105 O155 Na3 111.7(8) . 2_565
C252 C210 C216 116.9(8) . .
C252 C210 H21A 108.1 . .
C216 C210 H21A 108.1 . .
C252 C210 H21B 108.1 . .
C216 C210 H21B 108.1 . .
H21A C210 H21B 107.3 . .
O201 C211 C216 123.6(9) . .
O201 C211 C212 114.3(9) . .
C216 C211 C212 122.1(9) . .
C213 C212 C211 118.6(10) . .
C213 C212 C220 120.6(10) . .
C211 C212 C220 120.7(9) . .
C214 C213 C212 119.5(9) . .
C214 C213 H213 120.2 . .
C212 C213 H213 120.2 . .
C213 C214 C215 121.7(8) . .
C213 C214 S201 118.5(7) . .
C215 C214 S201 119.5(7) . .
C214 C215 C216 119.9(10) . .
C214 C215 H215 120.1 . .
C216 C215 H215 120.1 . .
C211 C216 C215 118.0(9) . .
C211 C216 C210 122.9(8) . .
C215 C216 C210 118.8(10) . .
O213 S201 O212 113.4(5) . .
O213 S201 O211 112.2(5) . .
O212 S201 O211 111.7(5) . .
O213 S201 C214 107.0(4) . .
O212 S201 C214 106.6(4) . .
O211 S201 C214 105.4(4) . .
S201 O211 Gd1 150.7(6) . .
S201 O213 Na2 108.7(5) . .
C212 C220 C226 117.3(9) . .
C212 C220 H22A 108.0 . .
C226 C220 H22A 108.0 . .
C212 C220 H22B 108.0 . .
C226 C220 H22B 108.0 . .
H22A C220 H22B 107.2 . .
O202 C221 C222 115.2(9) . .
O202 C221 C226 123.2(9) . .
C222 C221 C226 121.5(10) . .
C223 C222 C221 118.3(10) . .
C223 C222 C230 122.3(10) . .
C221 C222 C230 119.4(9) . .
C222 C223 C224 121.5(10) . .
C222 C223 H223 119.2 . .
C224 C223 H223 119.2 . .
C223 C224 C225 120.0(9) . .
C223 C224 S202 120.7(8) . .
C225 C224 S202 118.9(8) . .
C226 C225 C224 120.2(10) . .
C226 C225 H225 119.9 . .
C224 C225 H225 119.9 . .
C225 C226 C221 118.4(10) . .
C225 C226 C220 119.4(10) . .
C221 C226 C220 122.1(10) . .
O225 S202 O226 113.8(6) . .
O221 S202 O222 113.3(6) . .
O225 S202 O224 111.2(6) . .
O226 S202 O224 111.3(6) . .
O221 S202 O223 111.5(6) . .
O222 S202 O223 111.2(6) . .
O221 S202 C224 107.7(5) . .
O225 S202 C224 107.4(5) . .
O226 S202 C224 107.2(5) . .
O222 S202 C224 107.1(5) . .
O224 S202 C224 105.4(5) . .
O223 S202 C224 105.5(5) . .
S202 O222 Na5 146.1(10) . .
S202 O223 Na4 129.7(9) . 2_566
S202 O225 Na5 144.4(11) . .
C222 C230 C236 113.3(9) . .
C222 C230 H23A 108.9 . .
C236 C230 H23A 108.9 . .
C222 C230 H23B 108.9 . .
C236 C230 H23B 108.9 . .
H23A C230 H23B 107.7 . .
O203 C231 C232 115.4(9) . .
O203 C231 C236 122.9(9) . .
C232 C231 C236 121.7(9) . .
C233 C232 C231 119.3(10) . .
C233 C232 C240 120.0(9) . .
C231 C232 C240 120.7(9) . .
C232 C233 C234 119.9(9) . .
C232 C233 H233 120.0 . .
C234 C233 H233 120.0 . .
C235 C234 C233 119.7(8) . .
C235 C234 S203 120.0(7) . .
C233 C234 S203 120.2(7) . .
C234 C235 C236 122.6(9) . .
C234 C235 H235 118.7 . .
C236 C235 H235 118.7 . .
C235 C236 C231 116.8(9) . .
C235 C236 C230 119.8(10) . .
C231 C236 C230 123.3(9) . .
O236 S203 O234 113.7(5) . .
O232 S203 O231 113.8(5) . .
O236 S203 O235 112.4(5) . .
O234 S203 O235 111.7(5) . .
O232 S203 O233 112.2(5) . .
O231 S203 O233 111.5(5) . .
O232 S203 C234 106.5(5) . .
O236 S203 C234 106.6(5) . .
O234 S203 C234 106.0(5) . .
O231 S203 C234 106.2(5) . .
O235 S203 C234 105.7(5) . .
O233 S203 C234 106.0(5) . .
S203 O231 Na5 144.2(12) . .
S203 O235 Na2 123.8(7) . 1_455
C241 O204 Na1 163.0(7) . .
C246 C240 C232 112.7(8) . .
C246 C240 H24A 109.0 . .
C232 C240 H24A 109.0 . .
C246 C240 H24B 109.0 . .
C232 C240 H24B 109.0 . .
H24A C240 H24B 107.8 . .
O204 C241 C242 116.5(9) . .
O204 C241 C246 122.0(9) . .
C242 C241 C246 121.5(9) . .
C241 C242 C243 118.9(9) . .
C241 C242 C250 121.2(9) . .
C243 C242 C250 120.0(10) . .
C244 C243 C242 119.1(9) . .
C244 C243 H243 120.5 . .
C242 C243 H243 120.5 . .
C243 C244 C245 120.2(8) . .
C243 C244 S204 121.4(7) . .
C245 C244 S204 118.3(7) . .
C246 C245 C244 122.9(9) . .
C246 C245 H245 118.6 . .
C244 C245 H245 118.6 . .
C245 C246 C241 117.0(9) . .
C245 C246 C240 120.4(9) . .
C241 C246 C240 122.6(9) . .
O241 S204 O242 113.1(4) . .
O241 S204 O243 112.7(4) . .
O242 S204 O243 111.5(4) . .
O241 S204 C244 106.7(4) . .
O242 S204 C244 106.6(4) . .
O243 S204 C244 105.6(4) . .
S204 O243 Gd1 144.8(5) . 1_455
C242 C250 C256 115.2(8) . .
C242 C250 H25A 108.5 . .
C256 C250 H25A 108.5 . .
C242 C250 H25B 108.5 . .
C256 C250 H25B 108.5 . .
H25A C250 H25B 107.5 . .
O205 C251 C256 123.5(9) . .
O205 C251 C252 116.3(9) . .
C256 C251 C252 120.2(9) . .
C253 C252 C251 118.6(9) . .
C253 C252 C210 120.9(9) . .
C251 C252 C210 120.1(9) . .
C252 C253 C254 121.5(9) . .
C252 C253 H253 119.3 . .
C254 C253 H253 119.3 . .
C255 C254 C253 120.0(8) . .
C255 C254 S205 121.0(7) . .
C253 C254 S205 118.8(7) . .
C254 C255 C256 120.4(9) . .
C254 C255 H255 119.8 . .
C256 C255 H255 119.8 . .
C251 C256 C255 119.4(9) . .
C251 C256 C250 120.7(10) . .
C255 C256 C250 119.8(9) . .
O252 S205 O251 112.5(4) . .
O252 S205 O253 112.1(4) . .
O251 S205 O253 111.9(4) . .
O252 S205 C254 107.5(4) . .
O251 S205 C254 106.1(4) . .
O253 S205 C254 106.1(4) . .
S205 O251 Na3 121.3(5) . 1_545
C352 C310 C316 116.2(9) . .
C352 C310 H31A 108.2 . .
C316 C310 H31A 108.2 . .
C352 C310 H31B 108.2 . .
C316 C310 H31B 108.2 . .
H31A C310 H31B 107.4 . .
C312 C311 O301 123.5(10) . .
C312 C311 C316 123.4(10) . .
O301 C311 C316 113.0(11) . .
C311 C312 C313 118.0(9) . .
C311 C312 C320 121.6(11) . .
C313 C312 C320 120.0(12) . .
C314 C313 C312 119.5(10) . .
C314 C313 H313 120.3 . .
C312 C313 H313 120.3 . .
C315 C314 C313 121.3(9) . .
C315 C314 S301 118.5(7) . .
C313 C314 S301 119.9(8) . .
C314 C315 C316 120.3(9) . .
C314 C315 H315 119.8 . .
C316 C315 H315 119.8 . .
C311 C316 C315 116.9(10) . .
C311 C316 C310 122.2(10) . .
C315 C316 C310 120.7(10) . .
O315 S301 O314 145(2) . .
O315 S301 O316 94(2) . .
O314 S301 O316 95(2) . .
O311 S301 O312 113.2(6) . .
O311 S301 O313 111.4(6) . .
O312 S301 O313 110.0(6) . .
O315 S301 C314 106.3(14) . .
O314 S301 C314 104.5(16) . .
O311 S301 C314 108.4(6) . .
O316 S301 C314 101.7(16) . .
O312 S301 C314 107.3(6) . .
O313 S301 C314 106.1(5) . .
S301 O312 Gd3 135.7(8) . 1_455
S301 O313 Gd3 145.2(6) . 2_556
S301 O314 Gd3 163(2) . 1_455
C321 O302 Na4 138.6(9) . 2_566
C312 C320 C326 115.6(10) . .
C312 C320 H32A 108.4 . .
C326 C320 H32A 108.4 . .
C312 C320 H32B 108.4 . .
C326 C320 H32B 108.4 . .
H32A C320 H32B 107.4 . .
O302 C321 C326 118.8(11) . .
O302 C321 C322 121.7(11) . .
C326 C321 C322 119.5(12) . .
C323 C322 C321 118.0(12) . .
C323 C322 C330 121.1(13) . .
C321 C322 C330 120.9(13) . .
C324 C323 C322 123.3(12) . .
C324 C323 H323 118.4 . .
C322 C323 H323 118.4 . .
C323 C324 C325 119.9(12) . .
C323 C324 S302 118.1(10) . .
C325 C324 S302 121.6(10) . .
C326 C325 C324 119.4(12) . .
C326 C325 H325 120.3 . .
C324 C325 H325 120.3 . .
C321 C326 C325 119.3(13) . .
C321 C326 C320 118.5(12) . .
C325 C326 C320 122.1(12) . .
O321 S302 O323 113.4(6) . .
O326 S302 O325 113.2(7) . .
O326 S302 O324 112.9(7) . .
O325 S302 O324 111.6(7) . .
O321 S302 O322 111.4(6) . .
O323 S302 O322 110.9(6) . .
O321 S302 C324 108.2(6) . .
O326 S302 C324 107.3(7) . .
O323 S302 C324 106.4(6) . .
O325 S302 C324 106.2(7) . .
O324 S302 C324 105.1(7) . .
O322 S302 C324 106.1(6) . .
S302 O321 Na4 100.2(9) . .
C331 O303 Na4 150.2(11) . 2_566
C322 C330 C336 112.9(10) . .
C322 C330 H33A 109.0 . .
C336 C330 H33A 109.0 . .
C322 C330 H33B 109.0 . .
C336 C330 H33B 109.0 . .
H33A C330 H33B 107.8 . .
O303 C331 C336 118.1(11) . .
O303 C331 C332 119.7(13) . .
C336 C331 C332 122.2(12) . .
C333 C332 C331 116.3(12) . .
C333 C332 C340 121.8(11) . .
C331 C332 C340 121.9(13) . .
C334 C333 C332 121.7(10) . .
C334 C333 H333 119.1 . .
C332 C333 H333 119.1 . .
C335 C334 C333 120.6(10) . .
C335 C334 S303 119.9(9) . .
C333 C334 S303 119.3(7) . .
C334 C335 C336 120.9(12) . .
C334 C335 H335 119.5 . .
C336 C335 H335 119.5 . .
C331 C336 C335 118.1(11) . .
C331 C336 C330 121.2(13) . .
C335 C336 C330 120.6(13) . .
O331 S303 O333 112.2(6) . .
O336 S303 O335 112.2(6) . .
O331 S303 O332 112.8(6) . .
O333 S303 O332 111.7(6) . .
O336 S303 O334 112.3(6) . .
O335 S303 O334 111.3(6) . .
O331 S303 C334 107.0(5) . .
O336 S303 C334 107.7(5) . .
O333 S303 C334 106.2(5) . .
O335 S303 C334 106.4(5) . .
O332 S303 C334 106.4(5) . .
O334 S303 C334 106.5(5) . .
S303 O331 Gd3 134.7(9) . .
S303 O334 Gd3 153.5(9) . .
C346 C340 C332 114.0(12) . .
C346 C340 H34A 108.7 . .
C332 C340 H34A 108.7 . .
C346 C340 H34B 108.7 . .
C332 C340 H34B 108.7 . .
H34A C340 H34B 107.6 . .
C346 C341 O304 116.3(11) . .
C346 C341 C342 121.0(11) . .
O304 C341 C342 122.8(10) . .
C343 C342 C341 118.3(10) . .
C343 C342 C350 120.1(11) . .
C341 C342 C350 121.6(11) . .
C342 C343 C344 121.4(11) . .
C342 C343 H343 119.3 . .
C344 C343 H343 119.3 . .
C345 C344 C343 120.8(10) . .
C345 C344 S304 119.2(8) . .
C343 C344 S304 119.6(9) . .
C344 C345 C346 119.6(10) . .
C344 C345 H345 120.2 . .
C346 C345 H345 120.2 . .
C341 C346 C345 118.9(12) . .
C341 C346 C340 120.5(12) . .
C345 C346 C340 120.6(11) . .
O341 S304 O342 114.1(5) . .
O341 S304 O343 111.2(5) . .
O342 S304 O343 111.5(5) . .
O341 S304 C344 107.0(5) . .
O342 S304 C344 107.0(5) . .
O343 S304 C344 105.6(4) . .
S304 O341 Gd3 143.3(7) . 2_656
C356 C350 C342 112.8(9) . .
C356 C350 H35A 109.0 . .
C342 C350 H35A 109.0 . .
C356 C350 H35B 109.0 . .
C342 C350 H35B 109.0 . .
H35A C350 H35B 107.8 . .
O305 C351 C356 117.0(9) . .
O305 C351 C352 121.7(9) . .
C356 C351 C352 121.1(10) . .
C353 C352 C351 117.6(10) . .
C353 C352 C310 120.2(10) . .
C351 C352 C310 122.2(10) . .
C352 C353 C354 121.5(10) . .
C352 C353 H353 119.3 . .
C354 C353 H353 119.3 . .
C355 C354 C353 119.1(9) . .
C355 C354 S305 120.1(7) . .
C353 C354 S305 120.2(8) . .
C356 C355 C354 122.3(9) . .
C356 C355 H355 118.9 . .
C354 C355 H355 118.9 . .
C355 C356 C351 118.4(10) . .
C355 C356 C350 122.9(10) . .
C351 C356 C350 118.7(10) . .
O353 S305 O351 114.4(6) . .
O355 S305 O356 113.4(6) . .
O355 S305 O354 113.0(6) . .
O356 S305 O354 110.6(5) . .
O353 S305 O352 112.1(5) . .
O351 S305 O352 110.5(5) . .
O355 S305 C354 107.7(5) . .
O353 S305 C354 107.6(5) . .
O351 S305 C354 106.5(5) . .
O356 S305 C354 106.1(5) . .
O354 S305 C354 105.4(5) . .
O352 S305 C354 105.2(5) . .
S305 O351 Na1 126.4(8) . .
N11 C11 H11C 109.5 . .
N11 C11 H11D 109.5 . .
H11C C11 H11D 109.5 . .
N11 C11 H11E 109.5 . .
H11C C11 H11E 109.5 . .
H11D C11 H11E 109.5 . .
C12 N11 C13 105.0(11) . .
C12 N11 C11 129.6(12) . .
C13 N11 C11 125.3(12) . .
N12 C12 N11 112.0(12) . .
N12 C12 H12C 124.0 . .
N11 C12 H12C 124.0 . .
C12 N12 C14 108.9(12) . .
C12 N12 C15 121.3(14) . .
C14 N12 C15 129.8(14) . .
C14 C13 N11 110.8(12) . .
C14 C13 H13C 124.6 . .
N11 C13 H13C 124.6 . .
C13 C14 N12 103.2(12) . .
C13 C14 H14C 128.4 . .
N12 C14 H14C 128.4 . .
N12 C15 C16 106.2(13) . .
N12 C15 H15C 110.5 . .
C16 C15 H15C 110.5 . .
N12 C15 H15D 110.5 . .
C16 C15 H15D 110.5 . .
H15C C15 H15D 108.7 . .
C15 C16 C17 112.1(10) . .
C15 C16 H16A 109.2 . .
C17 C16 H16A 109.2 . .
C15 C16 H16B 109.2 . .
C17 C16 H16B 109.2 . .
H16A C16 H16B 107.9 . .
C16 C17 C18 112.2(10) . .
C16 C17 H17A 109.2 . .
C18 C17 H17A 109.2 . .
C16 C17 H17B 109.2 . .
C18 C17 H17B 109.2 . .
H17A C17 H17B 107.9 . .
C17 C18 C19 111.0(10) . .
C17 C18 H18A 109.4 . .
C19 C18 H18A 109.4 . .
C17 C18 H18B 109.4 . .
C19 C18 H18B 109.4 . .
H18A C18 H18B 108.0 . .
C20 C19 C18 111.5(11) . .
C20 C19 H19A 109.3 . .
C18 C19 H19A 109.3 . .
C20 C19 H19B 109.3 . .
C18 C19 H19B 109.3 . .
H19A C19 H19B 108.0 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N21 C21 H21C 109.5 . .
N21 C21 H21D 109.5 . .
H21C C21 H21D 109.5 . .
N21 C21 H21E 109.5 . .
H21C C21 H21E 109.5 . .
H21D C21 H21E 109.5 . .
C22 N21 C23 107.2(12) . .
C22 N21 C21 129.1(13) . .
C23 N21 C21 123.7(13) . .
N22 C22 N21 108.4(11) . .
N22 C22 H22C 125.8 . .
N21 C22 H22C 125.8 . .
C22 N22 C24 108.8(11) . .
C22 N22 C25 121.2(11) . .
C24 N22 C25 129.8(12) . .
C24 C23 N21 107.2(13) . .
C24 C23 H23C 126.4 . .
N21 C23 H23C 126.4 . .
C23 C24 N22 108.3(13) . .
C23 C24 H24C 125.9 . .
N22 C24 H24C 125.9 . .
N22 C25 C26 111.9(10) . .
N22 C25 H25C 109.2 . .
C26 C25 H25C 109.2 . .
N22 C25 H25D 109.2 . .
C26 C25 H25D 109.2 . .
H25C C25 H25D 107.9 . .
C25 C26 C27 112.6(8) . .
C25 C26 H26A 109.1 . .
C27 C26 H26A 109.1 . .
C25 C26 H26B 109.1 . .
C27 C26 H26B 109.1 . .
H26A C26 H26B 107.8 . .
C28 C27 C26 111.4(9) . .
C28 C27 H27A 109.3 . .
C26 C27 H27A 109.3 . .
C28 C27 H27B 109.3 . .
C26 C27 H27B 109.3 . .
H27A C27 H27B 108.0 . .
C27 C28 C29 111.2(10) . .
C27 C28 H28A 109.4 . .
C29 C28 H28A 109.4 . .
C27 C28 H28B 109.4 . .
C29 C28 H28B 109.4 . .
H28A C28 H28B 108.0 . .
C30 C29 C28 111.3(11) . .
C30 C29 H29A 109.4 . .
C28 C29 H29A 109.4 . .
C30 C29 H29B 109.4 . .
C28 C29 H29B 109.4 . .
H29A C29 H29B 108.0 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N31 C31 H31C 109.5 . .
N31 C31 H31D 109.5 . .
H31C C31 H31D 109.5 . .
N31 C31 H31E 109.5 . .
H31C C31 H31E 109.5 . .
H31D C31 H31E 109.5 . .
C32 N31 C33 103.9(13) . .
C32 N31 C31 130.4(16) . .
C33 N31 C31 124.8(15) . .
N32 C32 N31 111.7(15) . .
N32 C32 H32C 124.1 . .
N31 C32 H32C 124.1 . .
C32 N32 C34 111.0(15) . .
C32 N32 C35 114.7(17) . .
C34 N32 C35 133.5(19) . .
C34 C33 N31 109.6(13) . .
C34 C33 H33C 125.2 . .
N31 C33 H33C 125.2 . .
C33 C34 N32 103.4(14) . .
C33 C34 H34C 128.3 . .
N32 C34 H34C 128.3 . .
N32 C35 C36 102.7(17) . .
N32 C35 H35C 111.2 . .
C36 C35 H35C 111.2 . .
N32 C35 H35D 111.2 . .
C36 C35 H35D 111.2 . .
H35C C35 H35D 109.1 . .
C35 C36 C37 111.6(11) . .
C35 C36 H36A 109.3 . .
C37 C36 H36A 109.3 . .
C35 C36 H36B 109.3 . .
C37 C36 H36B 109.3 . .
H36A C36 H36B 108.0 . .
C38 C37 C36 111.8(11) . .
C38 C37 H37A 109.3 . .
C36 C37 H37A 109.3 . .
C38 C37 H37B 109.3 . .
C36 C37 H37B 109.3 . .
H37A C37 H37B 107.9 . .
C37 C38 C39 112.3(11) . .
C37 C38 H38A 109.1 . .
C39 C38 H38A 109.1 . .
C37 C38 H38B 109.1 . .
C39 C38 H38B 109.1 . .
H38A C38 H38B 107.9 . .
C38 C39 C40 112.1(11) . .
C38 C39 H39A 109.2 . .
C40 C39 H39A 109.2 . .
C38 C39 H39B 109.2 . .
C40 C39 H39B 109.2 . .
H39A C39 H39B 107.9 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N41 C41 H41A 109.5 . .
N41 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
N41 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C44 N41 C42 108.0 . .
C44 N41 C41 128.6(15) . .
C42 N41 C41 123.4(15) . .
N42 C42 N41 108.0 . .
N42 C42 H42A 126.0 . .
N41 C42 H42A 126.0 . .
C43 N42 C42 108.0 . .
C43 N42 C45 126.0(2) . .
C42 N42 C45 126.0(2) . .
C44 C43 N42 108.0 . .
C44 C43 H43A 126.0 . .
N42 C43 H43A 126.0 . .
C43 C44 N41 108.0 . .
C43 C44 H44A 126.0 . .
N41 C44 H44A 126.0 . .
N42 C45 C46 112.7(11) . .
N42 C45 H45A 109.1 . .
C46 C45 H45A 109.1 . .
N42 C45 H45B 109.1 . .
C46 C45 H45B 109.1 . .
H45A C45 H45B 107.8 . .
C45 C46 C47 112.4(11) . .
C45 C46 H46A 109.1 . .
C47 C46 H46A 109.1 . .
C45 C46 H46B 109.1 . .
C47 C46 H46B 109.1 . .
H46A C46 H46B 107.8 . .
C48 C47 C46 112.0(11) . .
C48 C47 H47A 109.2 . .
C46 C47 H47A 109.2 . .
C48 C47 H47B 109.2 . .
C46 C47 H47B 109.2 . .
H47A C47 H47B 107.9 . .
C49 C48 C47 112.7(11) . .
C49 C48 H48A 109.0 . .
C47 C48 H48A 109.0 . .
C49 C48 H48B 109.0 . .
C47 C48 H48B 109.0 . .
H48A C48 H48B 107.8 . .
C48 C49 C50 112.4(11) . .
C48 C49 H49A 109.1 . .
C50 C49 H49A 109.1 . .
C48 C49 H49B 109.1 . .
C50 C49 H49B 109.1 . .
H49A C49 H49B 107.9 . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
N51 C51 H51A 109.5 . .
N51 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
N51 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C52 N51 C54 108.0 . .
C52 N51 C51 126.0(5) . .
C54 N51 C51 126.1(5) . .
N51 C52 N52 108.0 . .
N51 C52 H52A 126.0 . .
N52 C52 H52A 126.0 . .
C53 N52 C52 108.0 . .
C53 N52 C55 127(2) . .
C52 N52 C55 125(3) . .
N52 C53 C54 108.0 . .
N52 C53 H53A 126.0 . .
C54 C53 H53A 126.0 . .
N51 C54 C53 108.0 . .
N51 C54 H54A 126.0 . .
C53 C54 H54A 126.0 . .
N52 C55 C56 111.2(10) . .
N52 C55 H55A 109.4 . .
C56 C55 H55A 109.4 . .
N52 C55 H55B 109.4 . .
C56 C55 H55B 109.4 . .
H55A C55 H55B 108.0 . .
C57 C56 C55 112.2(11) . .
C57 C56 H56A 109.2 . .
C55 C56 H56A 109.2 . .
C57 C56 H56B 109.2 . .
C55 C56 H56B 109.2 . .
H56A C56 H56B 107.9 . .
C58 C57 C56 112.2(11) . .
C58 C57 H57A 109.2 . .
C56 C57 H57A 109.2 . .
C58 C57 H57B 109.2 . .
C56 C57 H57B 109.2 . .
H57A C57 H57B 107.9 . .
C59 C58 C57 113.3(11) . .
C59 C58 H58A 108.9 . .
C57 C58 H58A 108.9 . .
C59 C58 H58B 108.9 . .
C57 C58 H58B 108.9 . .
H58A C58 H58B 107.7 . .
C58 C59 C60 112.8(11) . .
C58 C59 H59A 109.0 . .
C60 C59 H59A 109.0 . .
C58 C59 H59B 109.0 . .
C60 C59 H59B 109.0 . .
H59A C59 H59B 107.8 . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O27W 2.290(17) .
Gd1 O25W 2.305(16) .
Gd1 O115 2.317(10) 1_655
Gd1 O211 2.354(7) .
Gd1 O26W 2.374(17) .
Gd1 O112 2.377(10) 1_655
Gd1 O03W 2.380(9) .
Gd1 O243 2.393(6) 1_655
Gd1 O141 2.420(6) .
Gd1 O33W 2.476(17) .
Gd1 O32W 2.495(17) .
Gd1 O31W 2.597(19) .
Gd2 O07W 2.27(2) .
Gd2 O13W 2.375(18) .
Gd2 O11W 2.38(2) .
Gd2 O14W 2.41(2) .
Gd2 O09W 2.448(18) .
Gd2 O08W 2.470(16) .
Gd2 O10W 2.481(14) .
Gd2 O12W 2.484(15) .
Gd3 O05W 2.311(17) .
Gd3 O06W 2.392(16) .
Gd3 O313 2.406(10) 2_556
Gd3 O341 2.411(8) 2_656
Gd3 O334 2.440(10) .
Gd3 O314 2.45(4) 1_655
Gd3 O312 2.543(12) 1_655
Gd3 O04W 2.607(6) .
Gd3 O331 2.644(13) .
Gd3 O04W 2.646(5) 2_656
Gd3 Gd3 3.791(3) 2_656
Na1 O122 2.698(16) 1_545
Na1 O351 2.717(18) .
Na1 O13W 2.77(2) 1_545
Na1 O204 3.011(14) .
Na2 O33W 2.77(2) .
Na2 O235 2.802(14) 1_655
Na2 O213 2.926(16) .
Na2 O12W 2.98(2) 1_655
Na3 O105 2.645(16) .
Na3 O251 2.829(14) 1_565
Na3 O101 2.871(15) .
Na3 O155 2.87(2) 2_565
Na4 O223 2.75(3) 2_566
Na4 O303 2.85(2) 2_566
Na4 O321 2.95(3) .
Na4 O302 3.01(2) 2_566
Na5 O231 2.60(4) .
Na5 O19W 2.62(5) .
Na5 O07W 2.79(4) .
Na5 O222 2.80(4) .
Na5 O225 2.82(3) .
O04W Gd3 2.646(5) 2_656
O12W Na2 2.98(2) 1_455
O13W Na1 2.77(2) 1_565
O101 C111 1.358(13) .
C110 C152 1.512(15) .
C110 C116 1.528(15) .
C110 H11A 0.9900 .
C110 H11B 0.9900 .
C111 C116 1.390(15) .
C111 C112 1.393(15) .
C112 C113 1.364(14) .
C112 C120 1.553(14) .
C113 C114 1.379(13) .
C113 H113 0.9500 .
C114 C115 1.384(14) .
C114 S101 1.758(7) .
C115 C116 1.382(15) .
C115 H115 0.9500 .
S101 O116 1.449(8) .
S101 O114 1.455(8) .
S101 O112 1.456(8) .
S101 O113 1.460(8) .
S101 O115 1.469(8) .
S101 O111 1.471(8) .
O112 Gd1 2.377(10) 1_455
O115 Gd1 2.317(10) 1_455
O102 C121 1.370(13) .
C120 C126 1.513(14) .
C120 H12A 0.9900 .
C120 H12B 0.9900 .
C121 C122 1.402(14) .
C121 C126 1.403(14) .
C122 C123 1.382(16) .
C122 C130 1.501(14) .
C123 C124 1.361(14) .
C123 H123 0.9500 .
C124 C125 1.403(14) .
C124 S102 1.766(8) .
C125 C126 1.382(16) .
C125 H125 0.9500 .
S102 O126 1.418(8) .
S102 O123 1.419(8) .
S102 O125 1.439(8) .
S102 O121 1.439(8) .
S102 O124 1.453(8) .
S102 O122 1.455(8) .
O122 Na1 2.698(16) 1_565
O103 C131 1.357(14) .
C130 C136 1.514(14) .
C130 H13A 0.9900 .
C130 H13B 0.9900 .
C131 C132 1.405(15) .
C131 C136 1.434(16) .
C132 C133 1.403(15) .
C132 C140 1.513(15) .
C133 C134 1.361(14) .
C133 H133 0.9500 .
C134 C135 1.425(13) .
C134 S103 1.761(7) .
C135 C136 1.340(16) .
C135 H135 0.9500 .
S103 O132 1.441(7) .
S103 O131 1.448(7) .
S103 O133 1.449(7) .
O104 C141 1.387(13) .
C140 C146 1.523(14) .
C140 H14A 0.9900 .
C140 H14B 0.9900 .
C141 C142 1.384(16) .
C141 C146 1.393(14) .
C142 C143 1.403(14) .
C142 C150 1.508(13) .
C143 C144 1.390(13) .
C143 H143 0.9500 .
C144 C145 1.366(13) .
C144 S104 1.760(7) .
C145 C146 1.383(14) .
C145 H145 0.9500 .
S104 O143 1.447(7) .
S104 O142 1.453(7) .
S104 O141 1.457(6) .
O105 C151 1.383(12) .
C150 C156 1.517(15) .
C150 H15A 0.9900 .
C150 H15B 0.9900 .
C151 C152 1.380(14) .
C151 C156 1.399(14) .
C152 C153 1.394(15) .
C153 C154 1.409(15) .
C153 H153 0.9500 .
C154 C155 1.380(14) .
C154 S105 1.765(7) .
C155 C156 1.360(15) .
C155 H155 0.9500 .
S105 O151 1.444(9) .
S105 O152 1.444(9) .
S105 O154 1.455(9) .
S105 O156 1.455(9) .
S105 O155 1.455(9) .
S105 O153 1.479(9) .
O155 Na3 2.87(2) 2_565
O201 C211 1.372(11) .
C210 C252 1.492(14) .
C210 C216 1.511(14) .
C210 H21A 0.9900 .
C210 H21B 0.9900 .
C211 C216 1.384(15) .
C211 C212 1.404(14) .
C212 C213 1.402(14) .
C212 C220 1.507(16) .
C213 C214 1.371(15) .
C213 H213 0.9500 .
C214 C215 1.391(14) .
C214 S201 1.773(7) .
C215 C216 1.409(14) .
C215 H215 0.9500 .
S201 O213 1.436(7) .
S201 O212 1.441(7) .
S201 O211 1.453(7) .
O202 C221 1.363(12) .
C220 C226 1.524(15) .
C220 H22A 0.9900 .
C220 H22B 0.9900 .
C221 C222 1.398(14) .
C221 C226 1.403(14) .
C222 C223 1.371(15) .
C222 C230 1.515(15) .
C223 C224 1.377(15) .
C223 H223 0.9500 .
C224 C225 1.396(15) .
C224 S202 1.770(8) .
C225 C226 1.382(15) .
C225 H225 0.9500 .
S202 O221 1.431(9) .
S202 O225 1.434(9) .
S202 O226 1.436(9) .
S202 O222 1.438(9) .
S202 O224 1.462(9) .
S202 O223 1.463(9) .
O223 Na4 2.75(3) 2_566
O203 C231 1.381(12) .
C230 C236 1.516(14) .
C230 H23A 0.9900 .
C230 H23B 0.9900 .
C231 C232 1.393(14) .
C231 C236 1.399(15) .
C232 C233 1.383(14) .
C232 C240 1.524(14) .
C233 C234 1.388(14) .
C233 H233 0.9500 .
C234 C235 1.369(13) .
C234 S203 1.776(7) .
C235 C236 1.386(14) .
C235 H235 0.9500 .
S203 O232 1.449(8) .
S203 O236 1.451(8) .
S203 O234 1.456(8) .
S203 O231 1.456(8) .
S203 O235 1.461(8) .
S203 O233 1.463(8) .
O235 Na2 2.802(15) 1_455
O204 C241 1.366(12) .
C240 C246 1.507(14) .
C240 H24A 0.9900 .
C240 H24B 0.9900 .
C241 C242 1.404(15) .
C241 C246 1.423(13) .
C242 C243 1.418(15) .
C242 C250 1.502(13) .
C243 C244 1.390(13) .
C243 H243 0.9500 .
C244 C245 1.392(14) .
C244 S204 1.773(7) .
C245 C246 1.369(14) .
C245 H245 0.9500 .
S204 O241 1.436(7) .
S204 O242 1.440(6) .
S204 O243 1.450(7) .
O243 Gd1 2.393(6) 1_455
O205 C251 1.356(12) .
C250 C256 1.543(14) .
C250 H25A 0.9900 .
C250 H25B 0.9900 .
C251 C256 1.382(14) .
C251 C252 1.420(13) .
C252 C253 1.363(15) .
C253 C254 1.385(14) .
C253 H253 0.9500 .
C254 C255 1.369(13) .
C254 S205 1.774(7) .
C255 C256 1.395(15) .
C255 H255 0.9500 .
S205 O252 1.438(6) .
S205 O251 1.447(7) .
S205 O253 1.451(6) .
O251 Na3 2.829(14) 1_545
O301 C311 1.397(13) .
C310 C352 1.511(15) .
C310 C316 1.516(16) .
C310 H31A 0.9900 .
C310 H31B 0.9900 .
C311 C312 1.357(17) .
C311 C316 1.399(16) .
C312 C313 1.412(16) .
C312 C320 1.522(15) .
C313 C314 1.373(14) .
C313 H313 0.9500 .
C314 C315 1.372(15) .
C314 S301 1.759(8) .
C315 C316 1.399(15) .
C315 H315 0.9500 .
S301 O315 1.27(3) .
S301 O314 1.35(4) .
S301 O311 1.474(11) .
S301 O316 1.48(4) .
S301 O312 1.493(11) .
S301 O313 1.515(10) .
O312 Gd3 2.543(12) 1_455
O313 Gd3 2.406(10) 2_556
O314 Gd3 2.45(4) 1_455
O302 C321 1.338(15) .
O302 Na4 3.01(2) 2_566
C320 C326 1.549(19) .
C320 H32A 0.9900 .
C320 H32B 0.9900 .
C321 C326 1.396(16) .
C321 C322 1.422(17) .
C322 C323 1.38(2) .
C322 C330 1.486(17) .
C323 C324 1.319(19) .
C323 H323 0.9500 .
C324 C325 1.40(2) .
C324 S302 1.773(9) .
C325 C326 1.40(2) .
C325 H325 0.9500 .
S302 O321 1.445(11) .
S302 O326 1.448(12) .
S302 O323 1.460(11) .
S302 O325 1.462(11) .
S302 O324 1.464(11) .
S302 O322 1.481(11) .
O303 C331 1.372(16) .
O303 Na4 2.85(2) 2_566
C330 C336 1.516(15) .
C330 H33A 0.9900 .
C330 H33B 0.9900 .
C331 C336 1.390(19) .
C331 C332 1.417(17) .
C332 C333 1.401(19) .
C332 C340 1.514(19) .
C333 C334 1.373(16) .
C333 H333 0.9500 .
C334 C335 1.366(15) .
C334 S303 1.768(8) .
C335 C336 1.394(19) .
C335 H335 0.9500 .
S303 O331 1.439(9) .
S303 O336 1.441(9) .
S303 O333 1.452(9) .
S303 O335 1.454(9) .
S303 O332 1.451(9) .
S303 O334 1.453(9) .
O304 C341 1.393(14) .
C340 C346 1.507(18) .
C340 H34A 0.9900 .
C340 H34B 0.9900 .
C341 C346 1.383(16) .
C341 C342 1.401(17) .
C342 C343 1.363(17) .
C342 C350 1.552(14) .
C343 C344 1.374(15) .
C343 H343 0.9500 .
C344 C345 1.363(16) .
C344 S304 1.767(8) .
C345 C346 1.399(17) .
C345 H345 0.9500 .
S304 O341 1.423(8) .
S304 O342 1.425(8) .
S304 O343 1.452(8) .
O341 Gd3 2.411(8) 2_656
O305 C351 1.366(13) .
C350 C356 1.505(16) .
C350 H35A 0.9900 .
C350 H35B 0.9900 .
C351 C356 1.403(15) .
C351 C352 1.411(15) .
C352 C353 1.372(16) .
C353 C354 1.396(15) .
C353 H353 0.9500 .
C354 C355 1.369(15) .
C354 S305 1.769(8) .
C355 C356 1.356(16) .
C355 H355 0.9500 .
S305 O355 1.437(9) .
S305 O353 1.437(9) .
S305 O351 1.451(9) .
S305 O356 1.458(9) .
S305 O354 1.468(9) .
S305 O352 1.474(9) .
C11 N11 1.481(9) .
C11 H11C 0.9800 .
C11 H11D 0.9800 .
C11 H11E 0.9800 .
N11 C12 1.303(18) .
N11 C13 1.361(17) .
C12 N12 1.280(18) .
C12 H12C 0.9500 .
N12 C14 1.390(16) .
N12 C15 1.465(9) .
C13 C14 1.339(19) .
C13 H13C 0.9500 .
C14 H14C 0.9500 .
C15 C16 1.494(9) .
C15 H15C 0.9900 .
C15 H15D 0.9900 .
C16 C17 1.501(9) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.503(10) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.513(10) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.500(10) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 N21 1.471(9) .
C21 H21C 0.9800 .
C21 H21D 0.9800 .
C21 H21E 0.9800 .
N21 C22 1.336(18) .
N21 C23 1.371(17) .
C22 N22 1.296(17) .
C22 H22C 0.9500 .
N22 C24 1.351(16) .
N22 C25 1.472(9) .
C23 C24 1.30(2) .
C23 H23C 0.9500 .
C24 H24C 0.9500 .
C25 C26 1.489(9) .
C25 H25C 0.9900 .
C25 H25D 0.9900 .
C26 C27 1.507(9) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.506(10) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.507(10) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.504(10) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 N31 1.485(10) .
C31 H31C 0.9800 .
C31 H31D 0.9800 .
C31 H31E 0.9800 .
N31 C32 1.30(2) .
N31 C33 1.379(18) .
C32 N32 1.25(2) .
C32 H32C 0.9500 .
N32 C34 1.347(19) .
N32 C35 1.463(10) .
C33 C34 1.33(2) .
C33 H33C 0.9500 .
C34 H34C 0.9500 .
C35 C36 1.493(10) .
C35 H35C 0.9900 .
C35 H35D 0.9900 .
C36 C37 1.512(10) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.498(10) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.499(10) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.503(10) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 N41 1.466(10) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
N41 C44 1.313(13) .
N41 C42 1.313(13) .
C42 N42 1.313(13) .
C42 H42A 0.9500 .
N42 C43 1.313(13) .
N42 C45 1.467(10) .
C43 C44 1.313(13) .
C43 H43A 0.9500 .
C44 H44A 0.9500 .
C45 C46 1.490(10) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.502(10) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.497(10) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.495(10) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.499(10) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 N51 1.465(10) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
N51 C52 1.413(19) .
N51 C54 1.413(19) .
C52 N52 1.414(19) .
C52 H52A 0.9500 .
N52 C53 1.413(19) .
N52 C55 1.466(10) .
C53 C54 1.414(19) .
C53 H53A 0.9500 .
C54 H54A 0.9500 .
C55 C56 1.502(10) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C57 1.499(10) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C58 1.495(10) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C59 1.487(10) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C60 1.499(10) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
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
Na3 O101 C111 C116 -40.9(14) . .
Na3 O101 C111 C112 142.9(10) . .
O101 C111 C112 C113 -179.3(9) . .
C116 C111 C112 C113 4.6(14) . .
O101 C111 C112 C120 7.1(14) . .
C116 C111 C112 C120 -169.0(8) . .
C111 C112 C113 C114 1.2(14) . .
C120 C112 C113 C114 175.0(8) . .
C112 C113 C114 C115 -7.1(13) . .
C112 C113 C114 S101 -177.8(7) . .
C113 C114 C115 C116 7.3(14) . .
S101 C114 C115 C116 178.2(7) . .
C114 C115 C116 C111 -1.5(14) . .
C114 C115 C116 C110 -177.7(8) . .
O101 C111 C116 C115 179.2(8) . .
C112 C111 C116 C115 -4.4(13) . .
O101 C111 C116 C110 -4.5(13) . .
C112 C111 C116 C110 171.8(8) . .
C152 C110 C116 C115 -64.6(14) . .
C152 C110 C116 C111 119.3(11) . .
C113 C114 S101 O116 -34.8(9) . .
C115 C114 S101 O116 154.4(9) . .
C113 C114 S101 O114 -156.6(9) . .
C115 C114 S101 O114 32.6(9) . .
C113 C114 S101 O112 124.8(9) . .
C115 C114 S101 O112 -46.0(9) . .
C113 C114 S101 O113 3.3(9) . .
C115 C114 S101 O113 -167.5(9) . .
C113 C114 S101 O115 84.6(9) . .
C115 C114 S101 O115 -86.2(9) . .
C113 C114 S101 O111 -115.8(9) . .
C115 C114 S101 O111 73.4(9) . .
O113 S101 O112 Gd1 12.0(16) . 1_455
O111 S101 O112 Gd1 137.2(11) . 1_455
C114 S101 O112 Gd1 -106.4(12) . 1_455
O116 S101 O115 Gd1 -127.0(14) . 1_455
O114 S101 O115 Gd1 3.2(18) . 1_455
C114 S101 O115 Gd1 117.8(14) . 1_455
C113 C112 C120 C126 74.5(12) . .
C111 C112 C120 C126 -111.8(11) . .
O102 C121 C122 C123 -179.5(9) . .
C126 C121 C122 C123 2.1(14) . .
O102 C121 C122 C130 1.3(15) . .
C126 C121 C122 C130 -177.2(9) . .
C121 C122 C123 C124 -0.3(15) . .
C130 C122 C123 C124 178.9(9) . .
C122 C123 C124 C125 -1.3(14) . .
C122 C123 C124 S102 -176.2(8) . .
C123 C124 C125 C126 1.3(14) . .
S102 C124 C125 C126 176.2(7) . .
C124 C125 C126 C121 0.3(14) . .
C124 C125 C126 C120 -174.7(9) . .
O102 C121 C126 C125 179.4(8) . .
C122 C121 C126 C125 -2.0(14) . .
O102 C121 C126 C120 -5.6(13) . .
C122 C121 C126 C120 173.0(9) . .
C112 C120 C126 C125 -115.1(11) . .
C112 C120 C126 C121 69.9(13) . .
C123 C124 S102 O126 69.0(11) . .
C125 C124 S102 O126 -105.7(11) . .
C123 C124 S102 O123 -143.4(8) . .
C125 C124 S102 O123 41.8(9) . .
C123 C124 S102 O125 -53.5(11) . .
C125 C124 S102 O125 131.8(11) . .
C123 C124 S102 O121 -20.4(9) . .
C125 C124 S102 O121 164.9(8) . .
C123 C124 S102 O124 -170.8(11) . .
C125 C124 S102 O124 14.4(11) . .
C123 C124 S102 O122 96.6(9) . .
C125 C124 S102 O122 -78.2(9) . .
O123 S102 O122 Na1 -14.7(10) . 1_565
O121 S102 O122 Na1 -142.9(7) . 1_565
C124 S102 O122 Na1 102.5(7) . 1_565
C123 C122 C130 C136 90.8(12) . .
C121 C122 C130 C136 -90.0(12) . .
O103 C131 C132 C133 -177.9(10) . .
C136 C131 C132 C133 4.2(16) . .
O103 C131 C132 C140 2.3(16) . .
C136 C131 C132 C140 -175.6(9) . .
C131 C132 C133 C134 -2.8(16) . .
C140 C132 C133 C134 177.0(9) . .
C132 C133 C134 C135 1.3(15) . .
C132 C133 C134 S103 -177.6(8) . .
C133 C134 C135 C136 -1.3(15) . .
S103 C134 C135 C136 177.6(8) . .
C134 C135 C136 C131 2.6(16) . .
C134 C135 C136 C130 -178.0(9) . .
O103 C131 C136 C135 177.8(10) . .
C132 C131 C136 C135 -4.2(16) . .
O103 C131 C136 C130 -1.5(15) . .
C132 C131 C136 C130 176.5(10) . .
C122 C130 C136 C135 -56.4(14) . .
C122 C130 C136 C131 122.9(11) . .
C133 C134 S103 O132 -28.5(9) . .
C135 C134 S103 O132 152.6(8) . .
C133 C134 S103 O131 -148.9(9) . .
C135 C134 S103 O131 32.2(9) . .
C133 C134 S103 O133 91.4(9) . .
C135 C134 S103 O133 -87.5(8) . .
C133 C132 C140 C146 86.7(12) . .
C131 C132 C140 C146 -93.4(12) . .
O104 C141 C142 C143 -178.0(9) . .
C146 C141 C142 C143 3.5(14) . .
O104 C141 C142 C150 5.6(15) . .
C146 C141 C142 C150 -172.8(9) . .
C141 C142 C143 C144 0.2(14) . .
C150 C142 C143 C144 176.7(9) . .
C142 C143 C144 C145 -4.2(14) . .
C142 C143 C144 S104 -178.2(7) . .
C143 C144 C145 C146 4.5(14) . .
S104 C144 C145 C146 178.7(7) . .
C144 C145 C146 C141 -0.9(14) . .
C144 C145 C146 C140 179.5(9) . .
C142 C141 C146 C145 -3.2(15) . .
O104 C141 C146 C145 178.2(9) . .
C142 C141 C146 C140 176.4(9) . .
O104 C141 C146 C140 -2.2(13) . .
C132 C140 C146 C145 -83.9(11) . .
C132 C140 C146 C141 96.5(11) . .
C145 C144 S104 O143 -76.2(8) . .
C143 C144 S104 O143 98.0(8) . .
C145 C144 S104 O142 163.0(8) . .
C143 C144 S104 O142 -22.8(9) . .
C145 C144 S104 O141 43.8(8) . .
C143 C144 S104 O141 -142.1(7) . .
O143 S104 O141 Gd1 -81.1(7) . .
O142 S104 O141 Gd1 47.9(8) . .
C144 S104 O141 Gd1 163.2(6) . .
C141 C142 C150 C156 -126.7(11) . .
C143 C142 C150 C156 57.0(13) . .
Na3 O105 C151 C152 -65.8(11) . .
Na3 O105 C151 C156 116.1(8) . .
O105 C151 C152 C153 -177.9(9) . .
C156 C151 C152 C153 0.0(15) . .
O105 C151 C152 C110 4.9(15) . .
C156 C151 C152 C110 -177.2(9) . .
C116 C110 C152 C151 -74.7(14) . .
C116 C110 C152 C153 108.2(12) . .
C151 C152 C153 C154 0.0(15) . .
C110 C152 C153 C154 177.2(9) . .
C152 C153 C154 C155 -0.5(15) . .
C152 C153 C154 S105 -174.4(8) . .
C153 C154 C155 C156 1.2(14) . .
S105 C154 C155 C156 175.2(8) . .
C154 C155 C156 C151 -1.1(14) . .
C154 C155 C156 C150 -177.5(9) . .
C152 C151 C156 C155 0.5(15) . .
O105 C151 C156 C155 178.6(9) . .
C152 C151 C156 C150 177.0(9) . .
O105 C151 C156 C150 -4.9(13) . .
C142 C150 C156 C155 -99.6(12) . .
C142 C150 C156 C151 84.0(12) . .
C155 C154 S105 O151 145.1(9) . .
C153 C154 S105 O151 -40.9(10) . .
C155 C154 S105 O152 -91.5(10) . .
C153 C154 S105 O152 82.4(10) . .
C155 C154 S105 O154 177.0(9) . .
C153 C154 S105 O154 -9.0(10) . .
C155 C154 S105 O156 57.0(10) . .
C153 C154 S105 O156 -129.1(10) . .
C155 C154 S105 O155 -63.1(10) . .
C153 C154 S105 O155 110.9(10) . .
C155 C154 S105 O153 26.4(10) . .
C153 C154 S105 O153 -159.6(10) . .
O154 S105 O155 Na3 -168.1(7) . 2_565
O156 S105 O155 Na3 -40.7(10) . 2_565
C154 S105 O155 Na3 75.8(7) . 2_565
O201 C211 C212 C213 -176.1(8) . .
C216 C211 C212 C213 5.0(13) . .
O201 C211 C212 C220 7.3(12) . .
C216 C211 C212 C220 -171.6(9) . .
C211 C212 C213 C214 -0.8(13) . .
C220 C212 C213 C214 175.8(8) . .
C212 C213 C214 C215 -3.5(13) . .
C212 C213 C214 S201 -177.0(7) . .
C213 C214 C215 C216 3.8(13) . .
S201 C214 C215 C216 177.1(7) . .
O201 C211 C216 C215 176.5(8) . .
C212 C211 C216 C215 -4.7(13) . .
O201 C211 C216 C210 -9.5(14) . .
C212 C211 C216 C210 169.3(8) . .
C214 C215 C216 C211 0.4(13) . .
C214 C215 C216 C210 -173.9(8) . .
C252 C210 C216 C211 128.9(10) . .
C252 C210 C216 C215 -57.1(12) . .
C213 C214 S201 O213 -27.9(9) . .
C215 C214 S201 O213 158.5(8) . .
C213 C214 S201 O212 -149.5(8) . .
C215 C214 S201 O212 36.9(8) . .
C213 C214 S201 O211 91.7(8) . .
C215 C214 S201 O211 -81.9(8) . .
O213 S201 O211 Gd1 -113.5(10) . .
O212 S201 O211 Gd1 15.0(12) . .
C214 S201 O211 Gd1 130.4(9) . .
O212 S201 O213 Na2 -143.7(5) . .
O211 S201 O213 Na2 -16.0(7) . .
C214 S201 O213 Na2 99.0(5) . .
C213 C212 C220 C226 79.1(13) . .
C211 C212 C220 C226 -104.4(12) . .
O202 C221 C222 C223 177.8(9) . .
C226 C221 C222 C223 -1.0(15) . .
O202 C221 C222 C230 -0.6(13) . .
C226 C221 C222 C230 -179.4(9) . .
C221 C222 C223 C224 0.8(16) . .
C230 C222 C223 C224 179.1(10) . .
C222 C223 C224 C225 -0.2(17) . .
C222 C223 C224 S202 -173.1(8) . .
C223 C224 C225 C226 -0.2(16) . .
S202 C224 C225 C226 172.8(8) . .
C224 C225 C226 C221 0.0(16) . .
C224 C225 C226 C220 -176.6(10) . .
O202 C221 C226 C225 -178.1(10) . .
C222 C221 C226 C225 0.6(15) . .
O202 C221 C226 C220 -1.6(16) . .
C222 C221 C226 C220 177.1(10) . .
C212 C220 C226 C225 -119.2(11) . .
C212 C220 C226 C221 64.3(14) . .
C223 C224 S202 O221 179.2(10) . .
C225 C224 S202 O221 6.2(11) . .
C223 C224 S202 O225 -34.4(11) . .
C225 C224 S202 O225 152.6(10) . .
C223 C224 S202 O226 88.3(11) . .
C225 C224 S202 O226 -84.7(11) . .
C223 C224 S202 O222 -58.6(11) . .
C225 C224 S202 O222 128.5(10) . .
C223 C224 S202 O224 -153.0(10) . .
C225 C224 S202 O224 34.0(11) . .
C223 C224 S202 O223 59.9(11) . .
C225 C224 S202 O223 -113.0(10) . .
O221 S202 O222 Na5 149(2) . .
O223 S202 O222 Na5 -84(2) . .
C224 S202 O222 Na5 30(2) . .
O221 S202 O223 Na4 75.0(13) . 2_566
O222 S202 O223 Na4 -52.5(14) . 2_566
C224 S202 O223 Na4 -168.3(11) . 2_566
O226 S202 O225 Na5 -152.2(17) . .
O224 S202 O225 Na5 81.1(19) . .
C224 S202 O225 Na5 -33.7(19) . .
C223 C222 C230 C236 93.4(12) . .
C221 C222 C230 C236 -88.2(11) . .
O203 C231 C232 C233 -177.8(9) . .
C236 C231 C232 C233 0.3(16) . .
O203 C231 C232 C240 3.7(14) . .
C236 C231 C232 C240 -178.1(9) . .
C231 C232 C233 C234 0.8(16) . .
C240 C232 C233 C234 179.3(9) . .
C232 C233 C234 C235 -1.3(15) . .
C232 C233 C234 S203 -177.9(8) . .
C233 C234 C235 C236 0.6(16) . .
S203 C234 C235 C236 177.2(8) . .
C234 C235 C236 C231 0.6(16) . .
C234 C235 C236 C230 -177.4(9) . .
O203 C231 C236 C235 177.0(9) . .
C232 C231 C236 C235 -1.0(15) . .
O203 C231 C236 C230 -5.1(16) . .
C232 C231 C236 C230 176.9(10) . .
C222 C230 C236 C235 -52.5(13) . .
C222 C230 C236 C231 129.6(11) . .
C235 C234 S203 O232 140.7(10) . .
C233 C234 S203 O232 -42.7(10) . .
C235 C234 S203 O236 -77.0(10) . .
C233 C234 S203 O236 99.7(10) . .
C235 C234 S203 O234 44.4(10) . .
C233 C234 S203 O234 -138.9(10) . .
C235 C234 S203 O231 19.0(10) . .
C233 C234 S203 O231 -164.3(9) . .
C235 C234 S203 O235 163.2(9) . .
C233 C234 S203 O235 -20.2(10) . .
C235 C234 S203 O233 -99.7(10) . .
C233 C234 S203 O233 76.9(10) . .
O232 S203 O231 Na5 161.1(15) . .
O233 S203 O231 Na5 33.0(18) . .
C234 S203 O231 Na5 -82.0(16) . .
O236 S203 O235 Na2 67.1(10) . 1_455
O234 S203 O235 Na2 -62.1(10) . 1_455
C234 S203 O235 Na2 -177.0(7) . 1_455
C233 C232 C240 C246 82.2(12) . .
C231 C232 C240 C246 -99.4(11) . .
Na1 O204 C241 C242 83(2) . .
Na1 O204 C241 C246 -98(2) . .
O204 C241 C242 C243 -173.0(8) . .
C246 C241 C242 C243 7.8(14) . .
O204 C241 C242 C250 8.3(13) . .
C246 C241 C242 C250 -170.9(9) . .
C241 C242 C243 C244 -3.6(14) . .
C250 C242 C243 C244 175.1(9) . .
C242 C243 C244 C245 -1.6(14) . .
C242 C243 C244 S204 -178.2(7) . .
C243 C244 C245 C246 2.8(15) . .
S204 C244 C245 C246 179.6(8) . .
C244 C245 C246 C241 1.1(15) . .
C244 C245 C246 C240 -178.1(9) . .
O204 C241 C246 C245 174.3(9) . .
C242 C241 C246 C245 -6.5(14) . .
O204 C241 C246 C240 -6.4(15) . .
C242 C241 C246 C240 172.7(9) . .
C232 C240 C246 C245 -85.4(11) . .
C232 C240 C246 C241 95.4(11) . .
C243 C244 S204 O241 -14.8(9) . .
C245 C244 S204 O241 168.5(7) . .
C243 C244 S204 O242 106.3(8) . .
C245 C244 S204 O242 -70.4(8) . .
C243 C244 S204 O243 -135.0(8) . .
C245 C244 S204 O243 48.3(8) . .
O241 S204 O243 Gd1 45.0(9) . 1_455
O242 S204 O243 Gd1 -83.5(8) . 1_455
C244 S204 O243 Gd1 161.1(7) . 1_455
C241 C242 C250 C256 -111.2(11) . .
C243 C242 C250 C256 70.1(13) . .
O205 C251 C252 C253 -179.7(8) . .
C256 C251 C252 C253 -0.5(13) . .
O205 C251 C252 C210 7.6(12) . .
C256 C251 C252 C210 -173.3(9) . .
C216 C210 C252 C253 110.6(10) . .
C216 C210 C252 C251 -76.8(12) . .
C251 C252 C253 C254 -0.5(13) . .
C210 C252 C253 C254 172.2(8) . .
C252 C253 C254 C255 0.6(13) . .
C252 C253 C254 S205 -173.8(7) . .
C253 C254 C255 C256 0.3(13) . .
S205 C254 C255 C256 174.6(7) . .
O205 C251 C256 C255 -179.5(9) . .
C252 C251 C256 C255 1.4(14) . .
O205 C251 C256 C250 -3.9(15) . .
C252 C251 C256 C250 177.0(8) . .
C254 C255 C256 C251 -1.3(14) . .
C254 C255 C256 C250 -176.9(8) . .
C242 C250 C256 C251 75.1(13) . .
C242 C250 C256 C255 -109.3(11) . .
C255 C254 S205 O252 98.1(8) . .
C253 C254 S205 O252 -87.5(8) . .
C255 C254 S205 O251 -22.5(8) . .
C253 C254 S205 O251 151.9(7) . .
C255 C254 S205 O253 -141.8(7) . .
C253 C254 S205 O253 32.6(8) . .
O252 S205 O251 Na3 93.0(7) . 1_545
O253 S205 O251 Na3 -34.3(8) . 1_545
C254 S205 O251 Na3 -149.6(5) . 1_545
O301 C311 C312 C313 -177.3(9) . .
C316 C311 C312 C313 6.1(15) . .
O301 C311 C312 C320 9.7(15) . .
C316 C311 C312 C320 -166.9(10) . .
C311 C312 C313 C314 0.1(15) . .
C320 C312 C313 C314 173.3(10) . .
C312 C313 C314 C315 -5.5(16) . .
C312 C313 C314 S301 -179.5(8) . .
C313 C314 C315 C316 4.8(16) . .
S301 C314 C315 C316 178.9(8) . .
C312 C311 C316 C315 -6.7(15) . .
O301 C311 C316 C315 176.3(9) . .
C312 C311 C316 C310 167.9(10) . .
O301 C311 C316 C310 -9.0(13) . .
C314 C315 C316 C311 1.1(14) . .
C314 C315 C316 C310 -173.6(9) . .
C352 C310 C316 C311 111.4(12) . .
C352 C310 C316 C315 -74.2(14) . .
C315 C314 S301 O315 51.5(17) . .
C313 C314 S301 O315 -134.3(17) . .
C315 C314 S301 O314 -112.0(18) . .
C313 C314 S301 O314 62.2(19) . .
C315 C314 S301 O311 88.2(10) . .
C313 C314 S301 O311 -97.6(10) . .
C315 C314 S301 O316 149.2(17) . .
C313 C314 S301 O316 -36.6(18) . .
C315 C314 S301 O312 -149.2(9) . .
C313 C314 S301 O312 25.0(11) . .
C315 C314 S301 O313 -31.6(9) . .
C313 C314 S301 O313 142.6(9) . .
O311 S301 O312 Gd3 -134.3(9) . 1_455
O313 S301 O312 Gd3 -8.9(14) . 1_455
C314 S301 O312 Gd3 106.2(11) . 1_455
O311 S301 O313 Gd3 130.2(10) . 2_556
O312 S301 O313 Gd3 3.8(14) . 2_556
C314 S301 O313 Gd3 -112.0(10) . 2_556
O315 S301 O314 Gd3 69(9) . 1_455
O316 S301 O314 Gd3 -36(8) . 1_455
C314 S301 O314 Gd3 -140(8) . 1_455
C311 C312 C320 C326 -117.5(14) . .
C313 C312 C320 C326 69.5(15) . .
Na4 O302 C321 C326 135.2(11) 2_566 .
Na4 O302 C321 C322 -43.8(16) 2_566 .
O302 C321 C322 C323 -179.6(10) . .
C326 C321 C322 C323 1.4(16) . .
O302 C321 C322 C330 0.9(16) . .
C326 C321 C322 C330 -178.1(10) . .
C321 C322 C323 C324 4.9(19) . .
C330 C322 C323 C324 -175.5(12) . .
C322 C323 C324 C325 -10(2) . .
C322 C323 C324 S302 177.4(10) . .
C323 C324 C325 C326 9(2) . .
S302 C324 C325 C326 -179.0(9) . .
O302 C321 C326 C325 178.6(11) . .
C322 C321 C326 C325 -2.4(16) . .
O302 C321 C326 C320 -5.6(15) . .
C322 C321 C326 C320 173.4(10) . .
C324 C325 C326 C321 -2.5(18) . .
C324 C325 C326 C320 -178.1(11) . .
C312 C320 C326 C321 75.1(16) . .
C312 C320 C326 C325 -109.3(14) . .
C323 C324 S302 O321 -170.0(12) . .
C325 C324 S302 O321 17.6(13) . .
C323 C324 S302 O326 13.3(15) . .
C325 C324 S302 O326 -159.1(15) . .
C323 C324 S302 O323 67.9(13) . .
C325 C324 S302 O323 -104.6(12) . .
C323 C324 S302 O325 -107.9(15) . .
C325 C324 S302 O325 79.6(15) . .
C323 C324 S302 O324 133.7(15) . .
C325 C324 S302 O324 -38.7(15) . .
C323 C324 S302 O322 -50.3(13) . .
C325 C324 S302 O322 137.3(12) . .
O323 S302 O321 Na4 26.0(12) . .
O322 S302 O321 Na4 152.0(8) . .
C324 S302 O321 Na4 -91.7(8) . .
C323 C322 C330 C336 94.1(15) . .
C321 C322 C330 C336 -86.3(15) . .
Na4 O303 C331 C336 -34(2) 2_566 .
Na4 O303 C331 C332 147.6(18) 2_566 .
O303 C331 C332 C333 -178.3(11) . .
C336 C331 C332 C333 3.1(18) . .
O303 C331 C332 C340 2.3(19) . .
C336 C331 C332 C340 -176.3(12) . .
C331 C332 C333 C334 -0.8(18) . .
C340 C332 C333 C334 178.6(11) . .
C332 C333 C334 C335 -1.1(17) . .
C332 C333 C334 S303 -175.5(9) . .
C333 C334 C335 C336 1.0(17) . .
S303 C334 C335 C336 175.3(8) . .
O303 C331 C336 C335 178.1(11) . .
C332 C331 C336 C335 -3.3(18) . .
O303 C331 C336 C330 -2.4(17) . .
C332 C331 C336 C330 176.2(11) . .
C334 C335 C336 C331 1.2(17) . .
C334 C335 C336 C330 -178.3(10) . .
C322 C330 C336 C331 119.8(14) . .
C322 C330 C336 C335 -60.8(16) . .
C335 C334 S303 O331 161.1(11) . .
C333 C334 S303 O331 -24.5(11) . .
C335 C334 S303 O336 20.8(12) . .
C333 C334 S303 O336 -164.8(11) . .
C335 C334 S303 O333 41.1(11) . .
C333 C334 S303 O333 -144.5(11) . .
C335 C334 S303 O335 -99.7(11) . .
C333 C334 S303 O335 74.7(11) . .
C335 C334 S303 O332 -78.1(11) . .
C333 C334 S303 O332 96.3(11) . .
C335 C334 S303 O334 141.5(11) . .
C333 C334 S303 O334 -44.1(12) . .
O333 S303 O331 Gd3 -6.9(14) . .
O332 S303 O331 Gd3 120.4(10) . .
C334 S303 O331 Gd3 -123.0(10) . .
O336 S303 O334 Gd3 -33(2) . .
O335 S303 O334 Gd3 93(2) . .
C334 S303 O334 Gd3 -151(2) . .
C333 C332 C340 C346 86.3(15) . .
C331 C332 C340 C346 -94.3(16) . .
C346 C341 C342 C343 3.1(16) . .
O304 C341 C342 C343 -178.3(10) . .
C346 C341 C342 C350 -173.9(10) . .
O304 C341 C342 C350 4.8(16) . .
C341 C342 C343 C344 -1.2(16) . .
C350 C342 C343 C344 175.8(10) . .
C342 C343 C344 C345 -1.4(16) . .
C342 C343 C344 S304 -174.1(8) . .
C343 C344 C345 C346 2.2(17) . .
S304 C344 C345 C346 174.9(8) . .
O304 C341 C346 C345 178.9(10) . .
C342 C341 C346 C345 -2.3(16) . .
O304 C341 C346 C340 -4.1(16) . .
C342 C341 C346 C340 174.6(11) . .
C344 C345 C346 C341 -0.3(17) . .
C344 C345 C346 C340 -177.2(11) . .
C332 C340 C346 C341 96.5(14) . .
C332 C340 C346 C345 -86.6(14) . .
C345 C344 S304 O341 35.3(10) . .
C343 C344 S304 O341 -151.9(9) . .
C345 C344 S304 O342 157.9(9) . .
C343 C344 S304 O342 -29.3(10) . .
C345 C344 S304 O343 -83.2(10) . .
C343 C344 S304 O343 89.6(10) . .
O342 S304 O341 Gd3 21.4(14) . 2_656
O343 S304 O341 Gd3 -105.7(10) . 2_656
C344 S304 O341 Gd3 139.5(10) . 2_656
C343 C342 C350 C356 57.3(14) . .
C341 C342 C350 C356 -125.8(11) . .
O305 C351 C352 C353 178.5(10) . .
C356 C351 C352 C353 2.3(15) . .
O305 C351 C352 C310 0.9(16) . .
C356 C351 C352 C310 -175.3(10) . .
C316 C310 C352 C353 115.1(12) . .
C316 C310 C352 C351 -67.4(15) . .
C351 C352 C353 C354 -1.3(16) . .
C310 C352 C353 C354 176.3(10) . .
C352 C353 C354 C355 -0.1(16) . .
C352 C353 C354 S305 -171.6(8) . .
C353 C354 C355 C356 0.6(15) . .
S305 C354 C355 C356 172.2(8) . .
C354 C355 C356 C351 0.3(16) . .
C354 C355 C356 C350 -177.7(10) . .
O305 C351 C356 C355 -178.2(9) . .
C352 C351 C356 C355 -1.8(15) . .
O305 C351 C356 C350 -0.1(14) . .
C352 C351 C356 C350 176.3(9) . .
C342 C350 C356 C355 -97.0(13) . .
C342 C350 C356 C351 85.0(13) . .
C355 C354 S305 O355 15.0(11) . .
C353 C354 S305 O355 -173.6(10) . .
C355 C354 S305 O353 159.3(10) . .
C353 C354 S305 O353 -29.2(11) . .
C355 C354 S305 O351 -77.7(10) . .
C353 C354 S305 O351 93.8(10) . .
C355 C354 S305 O356 136.7(10) . .
C353 C354 S305 O356 -51.9(10) . .
C355 C354 S305 O354 -105.9(10) . .
C353 C354 S305 O354 65.5(10) . .
C355 C354 S305 O352 39.7(10) . .
C353 C354 S305 O352 -148.9(10) . .
O353 S305 O351 Na1 -109.5(10) . .
O352 S305 O351 Na1 18.1(12) . .
C354 S305 O351 Na1 131.8(9) . .
C13 N11 C12 N12 -0.2(16) . .
C11 N11 C12 N12 -177.6(12) . .
N11 C12 N12 C14 2.2(17) . .
N11 C12 N12 C15 -175.5(13) . .
C12 N11 C13 C14 -2.0(15) . .
C11 N11 C13 C14 175.6(11) . .
N11 C13 C14 N12 3.2(15) . .
C12 N12 C14 C13 -3.3(16) . .
C15 N12 C14 C13 174.2(15) . .
C12 N12 C15 C16 -121.8(17) . .
C14 N12 C15 C16 61(2) . .
N12 C15 C16 C17 177.3(13) . .
C15 C16 C17 C18 -82(3) . .
C16 C17 C18 C19 -174(3) . .
C17 C18 C19 C20 171(4) . .
C23 N21 C22 N22 -1.1(16) . .
C21 N21 C22 N22 177.0(14) . .
N21 C22 N22 C24 -0.3(16) . .
N21 C22 N22 C25 175.5(11) . .
C22 N21 C23 C24 2.2(16) . .
C21 N21 C23 C24 -176.1(14) . .
N21 C23 C24 N22 -2.4(16) . .
C22 N22 C24 C23 1.7(16) . .
C25 N22 C24 C23 -173.6(13) . .
C22 N22 C25 C26 130.7(14) . .
C24 N22 C25 C26 -54(2) . .
N22 C25 C26 C27 -179.2(11) . .
C25 C26 C27 C28 72(2) . .
C26 C27 C28 C29 170(2) . .
C27 C28 C29 C30 -157(3) . .
C33 N31 C32 N32 2.6(19) . .
C31 N31 C32 N32 -167.0(16) . .
N31 C32 N32 C34 1(2) . .
N31 C32 N32 C35 -170.7(16) . .
C32 N31 C33 C34 -4.9(17) . .
C31 N31 C33 C34 165.5(14) . .
N31 C33 C34 N32 5.1(17) . .
C32 N32 C34 C33 -3.5(19) . .
C35 N32 C34 C33 165(2) . .
C32 N32 C35 C36 -128(2) . .
C34 N32 C35 C36 63(3) . .
N32 C35 C36 C37 178.9(16) . .
C35 C36 C37 C38 -88(4) . .
C36 C37 C38 C39 -171(3) . .
C37 C38 C39 C40 167(4) . .
C44 N41 C42 N42 0.0 . .
C41 N41 C42 N42 -179.94(14) . .
N41 C42 N42 C43 0.0 . .
N41 C42 N42 C45 -179.7(4) . .
C42 N42 C43 C44 0.0 . .
C45 N42 C43 C44 179.7(4) . .
N42 C43 C44 N41 0.0 . .
C42 N41 C44 C43 0.0 . .
C41 N41 C44 C43 179.94(15) . .
C43 N42 C45 C46 96.1(15) . .
C42 N42 C45 C46 -84.3(15) . .
N42 C45 C46 C47 91(3) . .
C45 C46 C47 C48 167(3) . .
C46 C47 C48 C49 -177(4) . .
C47 C48 C49 C50 -165(3) . .
C54 N51 C52 N52 0.0 . .
C51 N51 C52 N52 179.95(12) . .
N51 C52 N52 C53 0.0 . .
N51 C52 N52 C55 179.8(3) . .
C52 N52 C53 C54 0.0 . .
C55 N52 C53 C54 -179.8(4) . .
C52 N51 C54 C53 0.0 . .
C51 N51 C54 C53 -179.96(12) . .
N52 C53 C54 N51 0.0 . .
C53 N52 C55 C56 53.2(19) . .
C52 N52 C55 C56 -126.5(19) . .
N52 C55 C56 C57 76(3) . .
C55 C56 C57 C58 161(4) . .
C56 C57 C58 C59 -176(4) . .
C57 C58 C59 C60 -172(4) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.443 0.606 0.343 143 21 ' '
2 0.500 1.000 1.000 133 17 ' '
3 0.557 0.394 0.657 145 21 ' '
4 0.382 0.168 0.052 7 2 ' '
5 0.618 0.832 0.948 7 2 ' '
