#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:48:23 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257434 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/48/7234849.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_7234849
loop_
_publ_author_name
'Loh, Sze Le'
'Sobolev, Alexandre N.'
'Lim, Siew Huah'
'Ling, Irene'
_publ_section_title
;
 Influence of ortho- and meta-substituted N-heterocyclic dications towards
 the self-assembly of p-sulfonatocalix[4]arene
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              52
_journal_page_last               60
_journal_paper_doi               10.1039/C9CE01410A
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety
'C112 H120 Gd2 Na2 O84 S16,C56 H69.333 Gd2 O46.667 S8,2(C28 H20 O16 S4),H28 Gd2 O14,6(C16 H20 N4),41.333(H2 O)'
_chemical_formula_sum            'C320 H460 Gd6 N24 Na2 O218 S32'
_chemical_formula_weight         10146.49
_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-2018/3
_audit_update_record
;
2019-09-05 deposited with the CCDC.    2019-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                97.688(2)
_cell_angle_beta                 100.408(2)
_cell_angle_gamma                98.551(2)
_cell_formula_units_Z            1
_cell_length_a                   17.6570(5)
_cell_length_b                   21.7188(5)
_cell_length_c                   27.9006(5)
_cell_measurement_reflns_used    25203
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.139
_cell_measurement_theta_min      2.138
_cell_volume                     10263.6(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0726711
_diffrn_orient_matrix_UB_12      -0.0318122
_diffrn_orient_matrix_UB_13      0.0023972
_diffrn_orient_matrix_UB_21      -0.0533017
_diffrn_orient_matrix_UB_22      -0.0652976
_diffrn_orient_matrix_UB_23      -0.0147409
_diffrn_orient_matrix_UB_31      -0.0016388
_diffrn_orient_matrix_UB_32      0.0036876
_diffrn_orient_matrix_UB_33      -0.0549273
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            100035
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.351
_diffrn_reflns_theta_max         67.351
_diffrn_reflns_theta_min         2.585
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.679
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.65938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_description       plate
_exptl_crystal_F_000             5210
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.099
_refine_diff_density_max         7.181
_refine_diff_density_min         -1.963
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.401
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2934
_refine_ls_number_reflns         36345
_refine_ls_number_restraints     410
_refine_ls_restrained_S_all      1.453
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.1047
_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)+(0.0600P)²+60.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2410
_refine_ls_wR_factor_ref         0.2561
_reflns_Friedel_coverage         0.000
_reflns_number_gt                28463
_reflns_number_total             36345
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01410a2.cif
_cod_data_source_block           170807F
_cod_depositor_comments
;Adding full bibliography for 7234849--7234857.cif.

 Adding full bibliography for 7234849--7234857.cif.
;
_cod_database_code               7234849
_shelx_shelxl_version_number     2018/3
_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   0.229
_shelx_estimated_absorpt_t_max   0.480
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 0.56357(6) 0.50749(5) 0.48970(4) 0.0297(2) Uani 0.5 1 d D . P A 1
O11W O 0.5380(7) 0.5791(5) 0.5565(3) 0.032(2) Uani 0.5 1 d D U P A 1
O12W O 0.4556(5) 0.4421(5) 0.5105(4) 0.034(3) Uani 0.5 1 d D U P A 1
O13W O 0.4454(6) 0.5454(7) 0.4580(5) 0.053(4) Uani 0.5 1 d D U P A 1
O14W O 0.5942(9) 0.5233(6) 0.4101(3) 0.048(2) Uani 0.5 1 d D U P A 1
O15W O 0.6578(8) 0.6051(5) 0.5055(5) 0.048(2) Uani 0.5 1 d D U P A 1
O16W O 0.6093(7) 0.4717(5) 0.5664(3) 0.034(3) Uani 0.5 1 d D U P A 1
O17W O 0.5414(10) 0.4040(5) 0.4414(6) 0.067(4) Uani 0.5 1 d D U P A 1
O18W O 0.6530(7) 0.4367(6) 0.4711(5) 0.048(3) Uani 0.5 1 d D U P A 1
Gd2 Gd 0.47942(7) 0.45585(5) 0.00339(4) 0.0378(3) Uani 0.5 1 d D . P B 1
O21W O 0.3435(6) 0.3961(6) -0.0345(5) 0.034(3) Uani 0.5 1 d D U P B 1
O22W O 0.3955(6) 0.5196(6) 0.0433(5) 0.041(3) Uani 0.5 1 d D U P B 1
O23W O 0.4451(10) 0.3947(6) 0.0698(5) 0.057(4) Uani 0.5 1 d D U P B 1
O24W O 0.5206(7) 0.3476(5) -0.0090(5) 0.048(3) Uani 0.5 1 d D U P B 1
O25W O 0.4180(10) 0.5227(7) -0.0552(6) 0.074(5) Uani 0.5 1 d D U P B 1
O26W O 0.5387(10) 0.5686(5) 0.0396(7) 0.069(5) Uani 0.5 1 d D U P B 1
Gd3 Gd 0.05783(11) 0.53401(9) -0.10174(7) 0.0427(4) Uani 0.3333 1 d . . P C 1
O31W O 0.0785(15) 0.4700(12) -0.0373(9) 0.059(6) Uani 0.3333 1 d . . P C 1
O32W O -0.0622(4) 0.4700(4) -0.1736(3) 0.0175(18) Uani 1 1 d . U . C 1
O33W O -0.0243(17) 0.5655(15) -0.1612(14) 0.073(9) Uani 0.3333 1 d . . P C 1
O34W O 0.1215(15) 0.6246(12) -0.1282(10) 0.066(7) Uani 0.3333 1 d . . P C 1
Gd4 Gd 1.13423(7) 0.59456(6) 0.41446(4) 0.0315(2) Uani 0.5708(14) 1 d D . P D 1
O41W O 1.0124(6) 0.6283(6) 0.3841(5) 0.044(3) Uani 0.5708(14) 1 d D . P D 1
O42W O 1.2310(7) 0.6745(7) 0.4701(5) 0.056(3) Uani 0.5708(14) 1 d D . P D 1
O43W O 1.1954(8) 0.5328(6) 0.4701(4) 0.057(3) Uani 0.5708(14) 1 d D . P D 1
O44W O 1.2527(6) 0.5707(6) 0.3912(5) 0.054(3) Uani 0.5708(14) 1 d D . P D 1
O45W O 1.0478(6) 0.4968(4) 0.4093(4) 0.045(2) Uani 0.5708(14) 1 d D . P D 1
O46W O 1.0929(7) 0.5517(6) 0.3277(3) 0.044(2) Uani 0.5708(14) 1 d D . P D 1
O47W O 1.1720(8) 0.6793(5) 0.3711(4) 0.043(3) Uani 0.5708(14) 1 d D . P D 1
Gd5 Gd 0.03016(8) 0.52621(7) 0.16759(5) 0.0337(3) Uani 0.6667 1 d D . P E 2
O51W O 0.0986(8) 0.6206(4) 0.1428(4) 0.067(3) Uani 0.6667 1 d D U P E 2
O52W O 0.1422(5) 0.5829(4) 0.2334(3) 0.043(2) Uani 0.6667 1 d D U P E 2
O53W O 0.0530(6) 0.4692(5) 0.2375(3) 0.042(2) Uani 0.6667 1 d D U P E 2
O54W O -0.0948(5) 0.4907(4) 0.1908(4) 0.048(3) Uani 0.6667 1 d D U P E 2
O55W O -0.0792(5) 0.5548(4) 0.1129(3) 0.043(2) Uani 0.6667 1 d D U P E 2
O56W O 0.0405(7) 0.5010(5) 0.0802(3) 0.052(3) Uani 0.6667 1 d D U P E 2
O57W O -0.0127(7) 0.4134(3) 0.1345(4) 0.039(2) Uani 0.6667 1 d D U P E 2
O58W O 0.1535(5) 0.4874(5) 0.1650(5) 0.063(3) Uani 0.6667 1 d D U P E 2
Gd6 Gd 1.11297(10) 0.60855(8) 0.39860(6) 0.0315(2) Uani 0.4292(14) 1 d . . P D
2
O61W O 1.0005(11) 0.6594(8) 0.3902(7) 0.044(3) Uani 0.4292(14) 1 d . . P D 2
O62W O 1.2349(10) 0.6644(11) 0.4444(7) 0.056(3) Uani 0.4292(14) 1 d . . P D 2
O63W O 1.1628(10) 0.5173(9) 0.4139(7) 0.057(3) Uani 0.4292(14) 1 d . . P D 2
O64W O 1.2004(10) 0.5894(8) 0.3447(7) 0.054(3) Uani 0.4292(14) 1 d . . P D 2
O65W O 1.0081(10) 0.5342(7) 0.4158(6) 0.045(2) Uani 0.4292(14) 1 d . . P D 2
O66W O 1.0329(9) 0.5589(8) 0.3216(5) 0.044(2) Uani 0.4292(14) 1 d . . P D 2
O67W O 1.1428(10) 0.7053(8) 0.3688(6) 0.043(3) Uani 0.4292(14) 1 d . . P D 2
O11 O 0.5920(4) 0.8784(3) 0.2463(3) 0.0535(19) Uani 1 1 d . . . . .
H11 H 0.638145 0.872128 0.248207 0.080 Uiso 1 1 calc R U . . .
C110 C 0.6348(7) 0.8034(5) 0.1631(4) 0.054(3) Uani 1 1 d . . . . .
H11A H 0.625751 0.790593 0.126823 0.065 Uiso 1 1 calc R U . . .
H11B H 0.654960 0.849343 0.170981 0.065 Uiso 1 1 calc R U . . .
C111 C 0.5411(6) 0.8254(4) 0.2208(4) 0.044(2) Uani 1 1 d . . . . .
C112 C 0.4722(6) 0.8107(4) 0.2371(4) 0.043(2) Uani 1 1 d . . . . .
C113 C 0.4198(7) 0.7578(4) 0.2128(4) 0.052(3) Uani 1 1 d . . . . .
H113 H 0.371681 0.747482 0.223098 0.062 Uiso 1 1 calc R U . . .
C114 C 0.4355(6) 0.7195(4) 0.1738(3) 0.053(3) Uani 1 1 d D . . . .
C115 C 0.5026(7) 0.7359(5) 0.1564(4) 0.053(3) Uani 1 1 d . . . . .
H115 H 0.511242 0.710620 0.127989 0.064 Uiso 1 1 calc R U . . .
C116 C 0.5584(6) 0.7893(5) 0.1799(4) 0.045(2) Uani 1 1 d . . . . .
S11 S 0.3698(2) 0.64916(12) 0.14534(12) 0.0708(10) Uani 1 1 d D . . . .
O111 O 0.3227(7) 0.6675(5) 0.1015(4) 0.078(2) Uani 0.602(9) 1 d D . P F 1
O112 O 0.4254(6) 0.6079(4) 0.1258(5) 0.078(2) Uani 0.602(9) 1 d D . P F 1
O113 O 0.3398(8) 0.6227(5) 0.1849(4) 0.078(2) Uani 0.602(9) 1 d D . P F 1
O114 O 0.3823(11) 0.6044(5) 0.1813(6) 0.078(2) Uani 0.398(9) 1 d D . P F 2
O115 O 0.2899(5) 0.6661(7) 0.1453(8) 0.078(2) Uani 0.398(9) 1 d D . P F 2
O116 O 0.3860(10) 0.6321(7) 0.0965(4) 0.078(2) Uani 0.398(9) 1 d D . P F 2
O12 O 0.6141(4) 0.8937(3) 0.3457(2) 0.0367(14) Uani 1 1 d . . . . .
H12 H 0.609382 0.890706 0.314891 0.055 Uiso 1 1 calc R U . . .
C120 C 0.4568(6) 0.8507(4) 0.2824(4) 0.044(2) Uani 1 1 d . . . . .
H12A H 0.482553 0.895055 0.284830 0.053 Uiso 1 1 calc R U . . .
H12B H 0.399874 0.849735 0.279115 0.053 Uiso 1 1 calc R U . . .
C121 C 0.5641(6) 0.8450(4) 0.3563(4) 0.037(2) Uani 1 1 d . . . . .
C122 C 0.5916(5) 0.8192(4) 0.3971(4) 0.038(2) Uani 1 1 d . . . . .
C123 C 0.5417(6) 0.7715(5) 0.4102(4) 0.048(2) Uani 1 1 d . . . . .
H123 H 0.559032 0.752603 0.438047 0.058 Uiso 1 1 calc R U . . .
C124 C 0.4650(5) 0.7513(5) 0.3818(3) 0.050(3) Uani 1 1 d D . . . .
C125 C 0.4387(6) 0.7770(5) 0.3422(4) 0.050(3) Uani 1 1 d . . . . .
H125 H 0.386935 0.762490 0.323669 0.060 Uiso 1 1 calc R U . . .
C126 C 0.4880(6) 0.8256(4) 0.3281(4) 0.042(2) Uani 1 1 d . . . . .
S12 S 0.40255(15) 0.68973(15) 0.39973(13) 0.0680(10) Uani 1 1 d D . . . .
O121 O 0.3936(10) 0.7152(6) 0.4502(4) 0.072(2) Uani 0.68(3) 1 d D . P G 1
O122 O 0.3303(6) 0.6743(7) 0.3611(5) 0.072(2) Uani 0.68(3) 1 d D . P G 1
O123 O 0.4460(7) 0.6355(5) 0.3996(7) 0.072(2) Uani 0.68(3) 1 d D . P G 1
O124 O 0.3668(17) 0.7227(8) 0.4383(10) 0.072(2) Uani 0.32(3) 1 d D . P G 2
O125 O 0.3475(15) 0.6579(12) 0.3523(5) 0.072(2) Uani 0.32(3) 1 d D . P G 2
O126 O 0.4565(9) 0.6479(11) 0.4199(13) 0.072(2) Uani 0.32(3) 1 d D . P G 2
O13 O 0.7606(4) 0.8686(3) 0.3500(2) 0.0366(14) Uani 1 1 d . . . . .
H13 H 0.714625 0.875120 0.349015 0.055 Uiso 1 1 calc R U . . .
C130 C 0.6756(6) 0.8374(5) 0.4263(3) 0.039(2) Uani 1 1 d . . . . .
H13A H 0.694913 0.882424 0.425579 0.047 Uiso 1 1 calc R U . . .
H13B H 0.676462 0.832654 0.461174 0.047 Uiso 1 1 calc R U . . .
C131 C 0.7687(5) 0.8138(4) 0.3686(3) 0.0305(18) Uani 1 1 d . . . . .
C132 C 0.8170(5) 0.7758(4) 0.3489(3) 0.0330(19) Uani 1 1 d . . . . .
C133 C 0.8242(5) 0.7197(4) 0.3665(3) 0.037(2) Uani 1 1 d . . . . .
H133 H 0.855578 0.692940 0.352857 0.044 Uiso 1 1 calc R U . . .
C134 C 0.7867(4) 0.7014(4) 0.4037(3) 0.038(2) Uani 1 1 d D . . . .
C135 C 0.7403(5) 0.7402(4) 0.4231(3) 0.038(2) Uani 1 1 d . . . . .
H135 H 0.714821 0.728058 0.448468 0.045 Uiso 1 1 calc R U . . .
C136 C 0.7301(5) 0.7975(4) 0.4060(3) 0.0335(19) Uani 1 1 d . . . . .
S13 S 0.78815(15) 0.62489(11) 0.41858(10) 0.0498(6) Uani 1 1 d D . . . .
O131 O 0.8738(4) 0.6182(5) 0.4273(4) 0.0413(14) Uani 0.574(10) 1 d D . P H 1
O132 O 0.7658(7) 0.6267(5) 0.4676(3) 0.0413(14) Uani 0.574(10) 1 d D . P H 1
O133 O 0.7387(7) 0.5792(4) 0.3797(3) 0.0413(14) Uani 0.574(10) 1 d D . P H 1
O134 O 0.8526(7) 0.6031(5) 0.3978(6) 0.0413(14) Uani 0.426(10) 1 d D . P H 2
O135 O 0.7863(9) 0.6299(6) 0.4710(3) 0.0413(14) Uani 0.426(10) 1 d D . P H 2
O136 O 0.7082(6) 0.5885(5) 0.3865(5) 0.0413(14) Uani 0.426(10) 1 d D . P H 2
O14 O 0.7469(4) 0.8591(3) 0.2485(2) 0.0465(17) Uani 1 1 d . . . . .
H14 H 0.750777 0.864784 0.279310 0.070 Uiso 1 1 calc R U . . .
C140 C 0.8535(5) 0.7914(5) 0.3062(3) 0.038(2) Uani 1 1 d . . . . .
H14A H 0.902958 0.774657 0.307879 0.046 Uiso 1 1 calc R U . . .
H14B H 0.866047 0.837785 0.308489 0.046 Uiso 1 1 calc R U . . .
C141 C 0.7473(6) 0.7960(4) 0.2316(3) 0.038(2) Uani 1 1 d . . . . .
C142 C 0.6945(6) 0.7689(5) 0.1877(3) 0.042(2) Uani 1 1 d . . . . .
C143 C 0.6934(6) 0.7051(5) 0.1697(3) 0.042(2) Uani 1 1 d . . . . .
H143 H 0.658810 0.685551 0.139551 0.050 Uiso 1 1 calc R U . . .
C144 C 0.7414(5) 0.6702(4) 0.1948(3) 0.037(2) Uani 1 1 d . . . . .
C145 C 0.7946(5) 0.6992(4) 0.2387(3) 0.0331(19) Uani 1 1 d . . . . .
H145 H 0.828166 0.675402 0.255853 0.040 Uiso 1 1 calc R U . . .
C146 C 0.7981(5) 0.7629(4) 0.2571(3) 0.035(2) Uani 1 1 d . . . . .
S14 S 0.73574(14) 0.58890(11) 0.17162(8) 0.0418(5) Uani 1 1 d . . . . .
O141 O 0.7697(6) 0.5856(4) 0.1279(3) 0.083(3) Uani 1 1 d . . . . .
O142 O 0.7787(5) 0.5607(4) 0.2091(3) 0.065(2) Uani 1 1 d . . . . .
O143 O 0.6527(4) 0.5625(3) 0.1587(3) 0.0545(19) Uani 1 1 d . . . . .
O21 O 0.3204(3) 0.1157(3) 0.2487(2) 0.0300(12) Uani 1 1 d . . . . .
H21 H 0.317558 0.108071 0.218056 0.045 Uiso 1 1 calc R U . . .
C210 C 0.3043(5) 0.2077(4) 0.3238(3) 0.0276(17) Uani 1 1 d . . . . .
H21A H 0.270524 0.165485 0.315823 0.033 Uiso 1 1 calc R U . . .
H21B H 0.312426 0.222067 0.359821 0.033 Uiso 1 1 calc R U . . .
C211 C 0.3890(4) 0.1573(4) 0.2707(3) 0.0240(16) Uani 1 1 d . . . . .
C212 C 0.4588(5) 0.1563(3) 0.2550(3) 0.0241(16) Uani 1 1 d . . . . .
C213 C 0.5248(5) 0.1991(4) 0.2811(3) 0.0262(17) Uani 1 1 d . . . . .
H213 H 0.573630 0.198161 0.271485 0.031 Uiso 1 1 calc R U . . .
C214 C 0.5202(4) 0.2430(4) 0.3210(3) 0.0255(16) Uani 1 1 d . . . . .
C215 C 0.4486(5) 0.2454(4) 0.3352(3) 0.0259(16) Uani 1 1 d . . . . .
H215 H 0.445159 0.276316 0.361835 0.031 Uiso 1 1 calc R U . . .
C216 C 0.3825(4) 0.2025(4) 0.3101(3) 0.0241(16) Uani 1 1 d . . . . .
S21 S 0.60372(11) 0.29743(10) 0.35328(8) 0.0304(4) Uani 1 1 d . . . . .
O211 O 0.6210(4) 0.2807(4) 0.4026(3) 0.0496(17) Uani 1 1 d . . . . .
O212 O 0.5828(3) 0.3598(3) 0.3546(2) 0.0376(14) Uani 1 1 d . . . . .
O213 O 0.6661(3) 0.2889(3) 0.3270(2) 0.0362(14) Uani 1 1 d . . . . .
O22 O 0.3279(3) 0.1072(3) 0.1416(2) 0.0317(13) Uani 1 1 d . . . . .
H22 H 0.287464 0.123589 0.139225 0.048 Uiso 1 1 calc R U . . .
C220 C 0.4679(5) 0.1150(4) 0.2079(3) 0.0274(17) Uani 1 1 d . . . . .
H22A H 0.519198 0.101007 0.213670 0.033 Uiso 1 1 calc R U . . .
H22B H 0.426380 0.077000 0.199493 0.033 Uiso 1 1 calc R U . . .
C221 C 0.3890(5) 0.1496(3) 0.1345(3) 0.0254(16) Uani 1 1 d . . . . .
C222 C 0.3797(5) 0.1859(4) 0.0967(3) 0.0255(16) Uani 1 1 d . . . . .
C223 C 0.4455(5) 0.2250(4) 0.0897(3) 0.0249(16) Uani 1 1 d . . . . .
H223 H 0.440224 0.250713 0.064722 0.030 Uiso 1 1 calc R U . . .
C224 C 0.5185(5) 0.2270(4) 0.1188(3) 0.0252(16) Uani 1 1 d . . . . .
C225 C 0.5273(5) 0.1909(4) 0.1564(3) 0.0271(17) Uani 1 1 d . . . . .
H225 H 0.577570 0.192778 0.176244 0.033 Uiso 1 1 calc R U . . .
C226 C 0.4624(5) 0.1520(3) 0.1653(3) 0.0254(16) Uani 1 1 d . . . . .
S22 S 0.59890(12) 0.27851(10) 0.10779(8) 0.0342(5) Uani 1 1 d . . . . .
O221 O 0.6029(5) 0.2610(4) 0.0566(2) 0.060(2) Uani 1 1 d . . . . .
O222 O 0.6672(4) 0.2737(4) 0.1421(2) 0.0470(17) Uani 1 1 d . . . . .
O223 O 0.5796(5) 0.3413(4) 0.1159(4) 0.072(3) Uani 1 1 d . . . . .
O23 O 0.2048(3) 0.1647(2) 0.1327(2) 0.0276(12) Uani 1 1 d . . . . .
H23 H 0.206453 0.169706 0.163239 0.041 Uiso 1 1 calc R U . . .
C230 C 0.3005(5) 0.1835(4) 0.0630(3) 0.0278(17) Uani 1 1 d . . . . .
H23A H 0.308649 0.189655 0.029686 0.033 Uiso 1 1 calc R U . . .
H23B H 0.268391 0.141118 0.059907 0.033 Uiso 1 1 calc R U . . .
C231 C 0.2098(4) 0.2226(4) 0.1170(3) 0.0265(17) Uani 1 1 d . . . . .
C232 C 0.1686(5) 0.2675(4) 0.1351(3) 0.0295(17) Uani 1 1 d . . . . .
C233 C 0.1741(6) 0.3243(5) 0.1175(4) 0.041(2) Uani 1 1 d . . . . .
H233 H 0.146927 0.355792 0.129363 0.049 Uiso 1 1 calc R U . . .
C234 C 0.2191(5) 0.3355(5) 0.0824(3) 0.050(3) Uani 1 1 d D . . . .
C235 C 0.2603(5) 0.2901(4) 0.0659(4) 0.038(2) Uani 1 1 d . . . . .
H235 H 0.292412 0.298710 0.042856 0.046 Uiso 1 1 calc R U . . .
C236 C 0.2558(5) 0.2333(4) 0.0821(3) 0.0278(17) Uani 1 1 d . . . . .
S23 S 0.2319(2) 0.40995(14) 0.06357(13) 0.0736(10) Uani 1 1 d D . . . .
O231 O 0.1592(6) 0.4355(5) 0.0711(4) 0.073(2) Uani 0.683(9) 1 d D . P I 1
O232 O 0.2203(8) 0.3942(5) 0.0075(3) 0.073(2) Uani 0.683(9) 1 d D . P I 1
O233 O 0.3087(5) 0.4423(5) 0.0876(4) 0.073(2) Uani 0.683(9) 1 d D . P I 1
O234 O 0.3121(8) 0.4178(8) 0.0513(9) 0.073(2) Uani 0.317(9) 1 d D . P I 2
O235 O 0.1640(10) 0.4112(8) 0.0260(7) 0.073(2) Uani 0.317(9) 1 d D . P I 2
O236 O 0.2397(15) 0.4565(5) 0.1114(5) 0.073(2) Uani 0.317(9) 1 d D . P I 2
O24 O 0.1969(3) 0.1716(3) 0.2277(2) 0.0290(12) Uani 1 1 d . . . . .
H24 H 0.236921 0.155403 0.234926 0.044 Uiso 1 1 calc R U . . .
C240 C 0.1217(5) 0.2561(4) 0.1748(3) 0.0320(18) Uani 1 1 d . . . . .
H24A H 0.078854 0.280927 0.171976 0.038 Uiso 1 1 calc R U . . .
H24B H 0.098096 0.210886 0.169898 0.038 Uiso 1 1 calc R U . . .
C241 C 0.2120(4) 0.2337(4) 0.2501(3) 0.0246(16) Uani 1 1 d . . . . .
C242 C 0.2633(4) 0.2531(4) 0.2968(3) 0.0260(16) Uani 1 1 d . . . . .
C243 C 0.2761(4) 0.3170(4) 0.3167(3) 0.0288(17) Uani 1 1 d . . . . .
H243 H 0.310815 0.331905 0.347680 0.035 Uiso 1 1 calc R U . . .
C244 C 0.2393(4) 0.3590(4) 0.2924(3) 0.0282(17) Uani 1 1 d . . . . .
C245 C 0.1880(4) 0.3391(4) 0.2478(3) 0.0279(17) Uani 1 1 d . . . . .
H245 H 0.162006 0.368460 0.231904 0.033 Uiso 1 1 calc R U . . .
C246 C 0.1742(4) 0.2754(4) 0.2258(3) 0.0282(17) Uani 1 1 d . . . . .
S24 S 0.26059(12) 0.44034(10) 0.31745(9) 0.0355(5) Uani 1 1 d . . . . .
O241 O 0.2617(5) 0.4454(3) 0.3692(3) 0.057(2) Uani 1 1 d . . . . .
O242 O 0.1993(4) 0.4696(3) 0.2934(3) 0.0450(16) Uani 1 1 d . . . . .
O243 O 0.3344(5) 0.4652(4) 0.3053(4) 0.073(3) Uani 1 1 d . . . . .
O31 O -0.1505(3) 0.8232(2) 0.0324(2) 0.0273(12) Uani 1 1 d . . . . .
H31 H -0.125089 0.860173 0.041232 0.041 Uiso 1 1 calc R U . . .
C310 C -0.0497(4) 0.8491(3) -0.0318(3) 0.0204(15) Uani 1 1 d . . . . .
H31A H -0.100752 0.863238 -0.033111 0.025 Uiso 1 1 calc R U . . .
H31B H -0.043972 0.836334 -0.066157 0.025 Uiso 1 1 calc R U . . .
C311 C -0.0996(4) 0.7818(3) 0.0279(3) 0.0212(15) Uani 1 1 d . . . . .
C312 C -0.0985(5) 0.7316(3) 0.0539(3) 0.0241(16) Uani 1 1 d . . . . .
C313 C -0.0456(5) 0.6909(4) 0.0459(3) 0.0297(18) Uani 1 1 d . . . . .
H313 H -0.043423 0.655966 0.062904 0.036 Uiso 1 1 calc R U . . .
C314 C 0.0035(5) 0.7016(3) 0.0132(3) 0.0286(17) Uani 1 1 d D . . . .
C315 C 0.0018(4) 0.7516(3) -0.0125(3) 0.0227(15) Uani 1 1 d . . . . .
H315 H 0.035559 0.757722 -0.035092 0.027 Uiso 1 1 calc R U . . .
C316 C -0.0493(4) 0.7926(3) -0.0052(3) 0.0175(14) Uani 1 1 d . . . . .
S31 S 0.07291(16) 0.65120(11) 0.00633(9) 0.0478(6) Uani 1 1 d D . . . .
O311 O 0.0905(8) 0.6552(6) -0.0435(3) 0.0576(18) Uani 0.560(8) 1 d D . P J 2
O312 O 0.1345(6) 0.6690(6) 0.0512(4) 0.0576(18) Uani 0.560(8) 1 d D . P J 2
O313 O 0.0276(6) 0.5857(3) 0.0064(5) 0.0576(18) Uani 0.560(8) 1 d D . P J 2
O314 O 0.0588(9) 0.6239(7) -0.0459(3) 0.0576(18) Uani 0.440(8) 1 d D . P C 1
O315 O 0.1521(4) 0.6938(6) 0.0240(6) 0.0576(18) Uani 0.440(8) 1 d D . P J 1
O316 O 0.0633(9) 0.6062(5) 0.0415(5) 0.0576(18) Uani 0.440(8) 1 d D . P J 1
O32 O -0.1302(3) 0.8460(3) 0.1372(2) 0.0302(12) Uani 1 1 d . . . . .
H32 H -0.131810 0.833716 0.107097 0.045 Uiso 1 1 calc R U . . .
C320 C -0.1484(5) 0.7208(4) 0.0918(3) 0.0306(18) Uani 1 1 d . . . . .
H32A H -0.168598 0.675083 0.088480 0.037 Uiso 1 1 calc R U . . .
H32B H -0.193686 0.742623 0.085589 0.037 Uiso 1 1 calc R U . . .
C321 C -0.0923(4) 0.8083(4) 0.1647(3) 0.0242(16) Uani 1 1 d . . . . .
C322 C -0.0447(4) 0.8327(4) 0.2120(3) 0.0221(16) Uani 1 1 d . . . . .
C323 C -0.0089(4) 0.7910(3) 0.2379(3) 0.0232(16) Uani 1 1 d . . . . .
H323 H 0.023429 0.806106 0.269677 0.028 Uiso 1 1 calc R U . . .
C324 C -0.0197(4) 0.7276(4) 0.2180(3) 0.0270(17) Uani 1 1 d . . . . .
C325 C -0.0652(5) 0.7048(4) 0.1710(3) 0.0281(17) Uani 1 1 d . . . . .
H325 H -0.071388 0.661422 0.157432 0.034 Uiso 1 1 calc R U . . .
C326 C -0.1015(4) 0.7453(4) 0.1440(3) 0.0232(16) Uani 1 1 d . . . . .
S32 S 0.01725(14) 0.67405(10) 0.25367(8) 0.0373(5) Uani 1 1 d . . . . .
O321 O -0.0036(5) 0.6130(3) 0.2215(3) 0.060(2) Uani 1 1 d . . . . .
O322 O 0.1001(4) 0.6957(3) 0.2692(3) 0.0519(18) Uani 1 1 d . . . . .
O323 O -0.0241(5) 0.6753(4) 0.2940(3) 0.058(2) Uani 1 1 d . . . . .
O33 O -0.0538(3) 0.9760(2) 0.15689(19) 0.0227(11) Uani 1 1 d . . . . .
H33 H -0.082518 0.940175 0.149951 0.034 Uiso 1 1 calc R U . . .
C330 C -0.0300(4) 0.9024(4) 0.2330(3) 0.0234(16) Uani 1 1 d . . . . .
H33A H -0.016102 0.908247 0.269531 0.028 Uiso 1 1 calc R U . . .
H33B H -0.078212 0.919879 0.223590 0.028 Uiso 1 1 calc R U . . .
C331 C 0.0219(4) 0.9697(3) 0.1737(3) 0.0180(14) Uani 1 1 d . . . . .
C332 C 0.0829(4) 0.9965(3) 0.1529(3) 0.0170(14) Uani 1 1 d . . . . .
C333 C 0.1589(4) 0.9907(3) 0.1727(3) 0.0168(14) Uani 1 1 d . . . . .
H333 H 0.200752 1.007897 0.158616 0.020 Uiso 1 1 calc R U . . .
C334 C 0.1742(4) 0.9597(3) 0.2131(3) 0.0173(14) Uani 1 1 d . . . . .
C335 C 0.1138(4) 0.9339(3) 0.2335(3) 0.0185(14) Uani 1 1 d . . . . .
H335 H 0.125006 0.913592 0.261458 0.022 Uiso 1 1 calc R U . . .
C336 C 0.0361(4) 0.9373(3) 0.2135(3) 0.0188(14) Uani 1 1 d . . . . .
S33 S 0.27100(10) 0.94952(8) 0.23676(6) 0.0195(3) Uani 1 1 d . . . . .
O331 O 0.3233(3) 0.9940(2) 0.2175(2) 0.0239(11) Uani 1 1 d . . . . .
O332 O 0.2818(3) 0.9618(3) 0.29032(19) 0.0278(12) Uani 1 1 d . . . . .
O333 O 0.2740(3) 0.8837(2) 0.2183(2) 0.0254(11) Uani 1 1 d . . . . .
O34 O -0.0499(3) 0.9323(2) 0.06011(18) 0.0196(10) Uani 1 1 d . . . . .
H34 H -0.034238 0.940413 0.090915 0.029 Uiso 1 1 calc R U . . .
C340 C 0.0687(4) 1.0310(3) 0.1091(3) 0.0190(14) Uani 1 1 d . . . . .
H34A H 0.107849 1.070314 0.115415 0.023 Uiso 1 1 calc R U . . .
H34B H 0.016238 1.042870 0.105982 0.023 Uiso 1 1 calc R U . . .
C341 C 0.0126(4) 0.9420(3) 0.0376(3) 0.0164(14) Uani 1 1 d . . . . .
C342 C 0.0155(4) 0.9040(3) -0.0066(3) 0.0184(14) Uani 1 1 d . . . . .
C343 C 0.0801(4) 0.9176(3) -0.0271(3) 0.0191(14) Uani 1 1 d . . . . .
H343 H 0.083814 0.891703 -0.056504 0.023 Uiso 1 1 calc R U . . .
C344 C 0.1399(4) 0.9680(3) -0.0059(3) 0.0197(15) Uani 1 1 d . . . . .
C345 C 0.1369(4) 1.0042(3) 0.0385(3) 0.0176(14) Uani 1 1 d . . . . .
H345 H 0.178661 1.037840 0.053720 0.021 Uiso 1 1 calc R U . . .
C346 C 0.0735(4) 0.9917(3) 0.0608(3) 0.0178(14) Uani 1 1 d . . . . .
S34 S 0.21811(10) 0.98527(9) -0.03634(7) 0.0232(4) Uani 1 1 d . . . . .
O341 O 0.2580(3) 1.0493(2) -0.0137(2) 0.0267(11) Uani 1 1 d . . . . .
O342 O 0.2671(3) 0.9379(3) -0.0294(3) 0.0383(14) Uani 1 1 d . . . . .
O343 O 0.1821(4) 0.9814(3) -0.0886(2) 0.0375(14) Uani 1 1 d . . . . .
O41 O 0.8455(3) 0.8057(3) 0.5402(2) 0.0325(13) Uani 1 1 d . . . . .
H41 H 0.867306 0.843812 0.547286 0.049 Uiso 1 1 calc R U . . .
C410 C 0.9487(5) 0.8321(4) 0.4764(3) 0.0341(19) Uani 1 1 d . . . . .
H41A H 0.895522 0.842598 0.472477 0.041 Uiso 1 1 calc R U . . .
H41B H 0.956892 0.816365 0.443027 0.041 Uiso 1 1 calc R U . . .
C411 C 0.9013(4) 0.7681(4) 0.5390(3) 0.0242(16) Uani 1 1 d . . . . .
C412 C 0.9059(5) 0.7206(4) 0.5679(3) 0.0289(17) Uani 1 1 d . . . . .
C413 C 0.9616(5) 0.6821(4) 0.5635(3) 0.0332(19) Uani 1 1 d . . . . .
H413 H 0.964265 0.648683 0.582208 0.040 Uiso 1 1 calc R U . . .
C414 C 1.0119(5) 0.6920(4) 0.5329(3) 0.041(2) Uani 1 1 d D . . . .
C415 C 1.0087(5) 0.7407(5) 0.5044(3) 0.037(2) Uani 1 1 d . . . . .
H415 H 1.044560 0.746994 0.483086 0.044 Uiso 1 1 calc R U . . .
C416 C 0.9532(4) 0.7797(4) 0.5072(3) 0.0267(17) Uani 1 1 d . . . . .
S41 S 1.08073(15) 0.64035(12) 0.52902(9) 0.0476(6) Uani 1 1 d D . . . .
O411 O 1.0766(6) 0.6186(5) 0.4774(3) 0.0363(12) Uani 0.5708(14) 1 d D . P D 1
O412 O 1.1602(4) 0.6843(4) 0.5503(4) 0.0363(12) Uani 0.5708(14) 1 d D . P D 1
O413 O 1.0673(6) 0.5947(4) 0.5619(3) 0.0363(12) Uani 0.5708(14) 1 d D . P D 1
O414 O 1.1056(7) 0.6464(6) 0.4812(4) 0.0363(12) Uani 0.4292(14) 1 d D . P D 2
O415 O 1.1358(6) 0.6520(6) 0.5745(3) 0.0363(12) Uani 0.4292(14) 1 d D . P D 2
O416 O 1.0279(6) 0.5740(3) 0.5192(5) 0.0363(12) Uani 0.4292(14) 1 d D . P D 2
O42 O 0.8688(3) 0.8372(3) 0.64589(19) 0.0257(11) Uani 1 1 d . . . . .
H42 H 0.866072 0.823268 0.615946 0.039 Uiso 1 1 calc R U . . .
C420 C 0.8561(5) 0.7094(4) 0.6059(3) 0.0282(17) Uani 1 1 d . . . . .
H42A H 0.838998 0.663535 0.604420 0.034 Uiso 1 1 calc R U . . .
H42B H 0.808921 0.728962 0.598999 0.034 Uiso 1 1 calc R U . . .
C421 C 0.9113(4) 0.8027(4) 0.6748(3) 0.0207(15) Uani 1 1 d . . . . .
C422 C 0.9596(4) 0.8314(3) 0.7207(3) 0.0190(14) Uani 1 1 d . . . . .
C423 C 1.0026(4) 0.7940(4) 0.7472(3) 0.0216(15) Uani 1 1 d . . . . .
H423 H 1.036293 0.812205 0.778020 0.026 Uiso 1 1 calc R U . . .
C424 C 0.9972(4) 0.7300(4) 0.7294(3) 0.0236(16) Uani 1 1 d . . . . .
C425 C 0.9479(4) 0.7026(4) 0.6850(3) 0.0255(16) Uani 1 1 d . . . . .
H425 H 0.943645 0.658773 0.673549 0.031 Uiso 1 1 calc R U . . .
C426 C 0.9044(4) 0.7385(4) 0.6570(3) 0.0234(16) Uani 1 1 d . . . . .
S42 S 1.05760(11) 0.68559(9) 0.76303(7) 0.0280(4) Uani 1 1 d . . . . .
O421 O 1.0426(5) 0.6218(3) 0.7334(3) 0.0532(18) Uani 1 1 d . . . . .
O422 O 1.1366(4) 0.7172(3) 0.7694(3) 0.0459(17) Uani 1 1 d . . . . .
O423 O 1.0325(4) 0.6817(3) 0.8100(3) 0.0435(16) Uani 1 1 d . . . . .
O43 O 0.9292(3) 0.9672(3) 0.65940(19) 0.0244(11) Uani 1 1 d . . . . .
H43 H 0.904826 0.929855 0.654278 0.037 Uiso 1 1 calc R U . . .
C430 C 0.9684(4) 0.9009(3) 0.7393(3) 0.0209(15) Uani 1 1 d . . . . .
H43A H 0.985460 0.909210 0.775675 0.025 Uiso 1 1 calc R U . . .
H43B H 0.917338 0.914551 0.730703 0.025 Uiso 1 1 calc R U . . .
C431 C 1.0079(4) 0.9678(3) 0.6756(3) 0.0204(15) Uani 1 1 d . . . . .
C432 C 1.0638(4) 0.9973(4) 0.6522(3) 0.0219(15) Uani 1 1 d . . . . .
C433 C 1.1427(4) 0.9977(3) 0.6716(3) 0.0235(16) Uani 1 1 d . . . . .
H433 H 1.181761 1.017644 0.656577 0.028 Uiso 1 1 calc R U . . .
C434 C 1.1647(4) 0.9693(3) 0.7124(3) 0.0219(15) Uani 1 1 d . . . . .
C435 C 1.1080(4) 0.9401(3) 0.7346(3) 0.0203(15) Uani 1 1 d . . . . .
H435 H 1.123464 0.920965 0.762630 0.024 Uiso 1 1 calc R U . . .
C436 C 1.0285(4) 0.9384(3) 0.7162(3) 0.0203(15) Uani 1 1 d . . . . .
S43 S 1.26440(10) 0.96681(9) 0.73288(7) 0.0272(4) Uani 1 1 d . . . . .
O431 O 1.3074(3) 1.0137(3) 0.7110(3) 0.0389(14) Uani 1 1 d . . . . .
O432 O 1.2794(3) 0.9812(4) 0.7868(2) 0.0480(18) Uani 1 1 d . . . . .
O433 O 1.2740(3) 0.9026(3) 0.7162(2) 0.0280(12) Uani 1 1 d . . . . .
O44 O 0.9401(3) 0.9192(3) 0.5632(2) 0.0307(12) Uani 1 1 d . . . . .
H44 H 0.954378 0.933741 0.593486 0.046 Uiso 1 1 calc R U . . .
C440 C 1.0437(5) 1.0279(4) 0.6067(3) 0.0279(17) Uani 1 1 d . . . . .
H44A H 0.988713 1.034380 0.602465 0.034 Uiso 1 1 calc R U . . .
H44B H 1.077593 1.069740 0.611548 0.034 Uiso 1 1 calc R U . . .
C441 C 1.0002(5) 0.9320(4) 0.5406(3) 0.0290(18) Uani 1 1 d . . . . .
C442 C 1.0084(5) 0.8924(4) 0.4982(3) 0.0287(17) Uani 1 1 d . . . . .
C443 C 1.0705(5) 0.9101(4) 0.4764(3) 0.0297(18) Uani 1 1 d . . . . .
H443 H 1.077068 0.883495 0.448036 0.036 Uiso 1 1 calc R U . . .
C444 C 1.1239(5) 0.9658(4) 0.4948(3) 0.0314(18) Uani 1 1 d . . . . .
C445 C 1.1152(5) 1.0045(4) 0.5369(3) 0.0304(18) Uani 1 1 d . . . . .
H445 H 1.151479 1.042582 0.549516 0.036 Uiso 1 1 calc R U . . .
C446 C 1.0542(5) 0.9881(4) 0.5605(3) 0.0277(17) Uani 1 1 d . . . . .
S44 S 1.20298(13) 0.98553(12) 0.46547(8) 0.0395(5) Uani 1 1 d . . . . .
O441 O 1.2395(4) 1.0488(4) 0.4860(2) 0.059(2) Uani 1 1 d . . . . .
O442 O 1.2536(4) 0.9397(5) 0.4749(3) 0.063(2) Uani 1 1 d . . . . .
O443 O 1.1683(3) 0.9784(3) 0.4125(2) 0.0342(13) Uani 1 1 d . . . . .
C501 C 0.4573(6) 0.4356(4) 0.1985(4) 0.047(3) Uani 1 1 d . . . . .
C502 C 0.5225(5) 0.4093(5) 0.2134(4) 0.046(2) Uani 1 1 d . . . . .
C503 C 0.5128(5) 0.3489(4) 0.2251(4) 0.041(2) Uani 1 1 d . . . . .
H503 H 0.557521 0.330734 0.235528 0.049 Uiso 1 1 calc R U . . .
C504 C 0.4383(5) 0.3144(4) 0.2216(3) 0.0299(18) Uani 1 1 d . . . . .
H504 H 0.431991 0.272978 0.229521 0.036 Uiso 1 1 calc R U . . .
C505 C 0.3746(5) 0.3409(4) 0.2068(4) 0.036(2) Uani 1 1 d . . . . .
H505 H 0.323561 0.317885 0.204601 0.043 Uiso 1 1 calc R U . . .
C506 C 0.3837(6) 0.4013(4) 0.1950(4) 0.046(2) Uani 1 1 d . . . . .
H506 H 0.338864 0.419121 0.184419 0.055 Uiso 1 1 calc R U . . .
C510 C 0.4627(8) 0.5011(5) 0.1837(4) 0.060(3) Uani 1 1 d . . . . .
H51A H 0.497483 0.504684 0.159676 0.072 Uiso 1 1 calc R U . . .
H51B H 0.410130 0.506882 0.167434 0.072 Uiso 1 1 calc R U . . .
N511 N 0.4934(6) 0.5507(4) 0.2272(3) 0.051(2) Uani 1 1 d . . . . .
C512 C 0.5448(6) 0.6025(4) 0.2295(4) 0.044(2) Uani 1 1 d . . . . .
H512 H 0.570374 0.613295 0.203861 0.053 Uiso 1 1 calc R U . . .
N513 N 0.5545(5) 0.6371(3) 0.2743(3) 0.044(2) Uani 1 1 d . . . . .
C514 C 0.5101(8) 0.6063(6) 0.3002(5) 0.062(3) Uani 1 1 d . . . . .
H514 H 0.506016 0.619658 0.333371 0.075 Uiso 1 1 calc R U . . .
C515 C 0.4718(8) 0.5521(6) 0.2701(5) 0.073(4) Uani 1 1 d . . . . .
H515 H 0.435584 0.520463 0.278579 0.088 Uiso 1 1 calc R U . . .
C516 C 0.6094(6) 0.6966(5) 0.2917(4) 0.050(3) Uani 1 1 d . . . . .
H51C H 0.639129 0.705648 0.266202 0.075 Uiso 1 1 calc R U . . .
H51D H 0.645492 0.693376 0.321967 0.075 Uiso 1 1 calc R U . . .
H51E H 0.580385 0.730833 0.298489 0.075 Uiso 1 1 calc R U . . .
C520 C 0.6041(7) 0.4454(7) 0.2148(6) 0.082(5) Uani 1 1 d . . . . .
H52A H 0.615484 0.438002 0.181233 0.098 Uiso 1 1 calc R U . . .
H52B H 0.604062 0.491098 0.223477 0.098 Uiso 1 1 calc R U . . .
N521 N 0.6658(4) 0.4287(4) 0.2489(3) 0.045(2) Uani 1 1 d . . . . .
C522 C 0.6821(6) 0.4461(5) 0.2973(4) 0.050(3) Uani 1 1 d . . . . .
H522 H 0.654407 0.471634 0.315607 0.060 Uiso 1 1 calc R U . . .
N523 N 0.7432(5) 0.4221(5) 0.3164(4) 0.062(3) Uani 1 1 d . . . . .
C524 C 0.7658(7) 0.3890(7) 0.2790(6) 0.070(4) Uani 1 1 d . . . . .
H524 H 0.808510 0.366957 0.281919 0.084 Uiso 1 1 calc R U . . .
C525 C 0.7179(7) 0.3924(6) 0.2369(5) 0.058(3) Uani 1 1 d . . . . .
H525 H 0.719962 0.373110 0.204617 0.070 Uiso 1 1 calc R U . . .
C526 C 0.7770(10) 0.4282(10) 0.3690(6) 0.109(7) Uani 1 1 d . . . . .
H52C H 0.752332 0.457770 0.388029 0.164 Uiso 1 1 calc R U . . .
H52D H 0.833393 0.443979 0.374867 0.164 Uiso 1 1 calc R U . . .
H52E H 0.767958 0.386801 0.379395 0.164 Uiso 1 1 calc R U . . .
C601 C 0.4147(4) 0.8614(3) 0.1007(3) 0.0221(15) Uani 1 1 d . . . . .
C602 C 0.4859(4) 0.8733(3) 0.0862(3) 0.0229(15) Uani 1 1 d . . . . .
C603 C 0.5464(4) 0.9187(4) 0.1144(3) 0.0247(16) Uani 1 1 d . . . . .
H603 H 0.594753 0.926391 0.103895 0.030 Uiso 1 1 calc R U . . .
C604 C 0.5370(4) 0.9529(4) 0.1578(3) 0.0248(16) Uani 1 1 d . . . . .
H604 H 0.578546 0.984188 0.177198 0.030 Uiso 1 1 calc R U . . .
C605 C 0.4663(4) 0.9410(4) 0.1724(3) 0.0234(16) Uani 1 1 d . . . . .
H605 H 0.459313 0.964359 0.202114 0.028 Uiso 1 1 calc R U . . .
C606 C 0.4060(4) 0.8956(4) 0.1445(3) 0.0239(16) Uani 1 1 d . . . . .
H606 H 0.357911 0.887692 0.155267 0.029 Uiso 1 1 calc R U . . .
C610 C 0.3488(5) 0.8091(4) 0.0710(3) 0.0291(17) Uani 1 1 d . . . . .
H61A H 0.347390 0.808551 0.035322 0.035 Uiso 1 1 calc R U . . .
H61B H 0.359921 0.767841 0.078942 0.035 Uiso 1 1 calc R U . . .
N611 N 0.2723(4) 0.8173(3) 0.0813(2) 0.0238(13) Uani 1 1 d . . . . .
C612 C 0.2357(4) 0.7874(3) 0.1116(3) 0.0236(16) Uani 1 1 d . . . . .
H612 H 0.253584 0.755901 0.129093 0.028 Uiso 1 1 calc R U . . .
N613 N 0.1698(4) 0.8096(3) 0.1131(3) 0.0333(17) Uani 1 1 d . . . . .
C614 C 0.1655(5) 0.8542(4) 0.0824(4) 0.043(2) Uani 1 1 d . . . . .
H614 H 0.124467 0.877635 0.076325 0.052 Uiso 1 1 calc R U . . .
C615 C 0.2286(5) 0.8586(4) 0.0627(4) 0.039(2) Uani 1 1 d . . . . .
H615 H 0.241001 0.885494 0.039922 0.047 Uiso 1 1 calc R U . . .
C616 C 0.1130(5) 0.7905(5) 0.1416(4) 0.055(3) Uani 1 1 d . . . . .
H61C H 0.061650 0.775801 0.119571 0.083 Uiso 1 1 calc R U . . .
H61D H 0.110122 0.826414 0.166064 0.083 Uiso 1 1 calc R U . . .
H61E H 0.128375 0.756162 0.158506 0.083 Uiso 1 1 calc R U . . .
C620 C 0.5004(5) 0.8379(4) 0.0377(3) 0.0261(16) Uani 1 1 d . . . . .
H62A H 0.552280 0.824926 0.043958 0.031 Uiso 1 1 calc R U . . .
H62B H 0.460122 0.799361 0.025879 0.031 Uiso 1 1 calc R U . . .
N621 N 0.4975(4) 0.8791(3) -0.0005(2) 0.0236(13) Uani 1 1 d . . . . .
C622 C 0.5605(4) 0.9119(4) -0.0113(3) 0.0247(16) Uani 1 1 d . . . . .
H622 H 0.613169 0.912187 0.004153 0.030 Uiso 1 1 calc R U . . .
N623 N 0.5379(4) 0.9441(3) -0.0470(2) 0.0245(14) Uani 1 1 d . . . . .
C624 C 0.4575(5) 0.9310(4) -0.0596(3) 0.0325(19) Uani 1 1 d . . . . .
H624 H 0.425534 0.947416 -0.084138 0.039 Uiso 1 1 calc R U . . .
C625 C 0.4323(5) 0.8903(4) -0.0306(3) 0.0317(18) Uani 1 1 d . . . . .
H625 H 0.379473 0.872842 -0.031048 0.038 Uiso 1 1 calc R U . . .
C626 C 0.5901(5) 0.9849(4) -0.0687(3) 0.0315(18) Uani 1 1 d . . . . .
H62C H 0.570835 0.978729 -0.104514 0.047 Uiso 1 1 calc R U . . .
H62D H 0.642669 0.974381 -0.061735 0.047 Uiso 1 1 calc R U . . .
H62E H 0.592112 1.029006 -0.054508 0.047 Uiso 1 1 calc R U . . .
C701 C 1.3999(5) 0.8839(4) 0.5983(3) 0.0290(17) Uani 1 1 d . . . . .
C702 C 1.4745(5) 0.8812(4) 0.5892(4) 0.035(2) Uani 1 1 d . . . . .
C703 C 1.5386(5) 0.9167(5) 0.6238(4) 0.048(3) Uani 1 1 d . . . . .
H703 H 1.589965 0.914486 0.618748 0.057 Uiso 1 1 calc R U . . .
C704 C 1.5292(5) 0.9547(4) 0.6648(4) 0.041(2) Uani 1 1 d . . . . .
H704 H 1.573940 0.978000 0.687857 0.050 Uiso 1 1 calc R U . . .
C705 C 1.4566(5) 0.9594(4) 0.6729(3) 0.0345(19) Uani 1 1 d . . . . .
H705 H 1.450138 0.986903 0.700751 0.041 Uiso 1 1 calc R U . . .
C706 C 1.3912(5) 0.9233(4) 0.6395(3) 0.0321(18) Uani 1 1 d . . . . .
H706 H 1.340276 0.925864 0.645250 0.038 Uiso 1 1 calc R U . . .
C710 C 1.3278(5) 0.8451(5) 0.5625(3) 0.040(2) Uani 1 1 d . . . . .
H71A H 1.317713 0.865370 0.532726 0.048 Uiso 1 1 calc R U . . .
H71B H 1.338549 0.802507 0.551873 0.048 Uiso 1 1 calc R U . . .
N711 N 1.2577(4) 0.8390(3) 0.5838(2) 0.0301(15) Uani 1 1 d . . . . .
C712 C 1.2394(4) 0.7994(4) 0.6141(3) 0.0258(16) Uani 1 1 d . . . . .
H712 H 1.269148 0.769376 0.625550 0.031 Uiso 1 1 calc R U . . .
N713 N 1.1718(4) 0.8096(3) 0.6254(2) 0.0276(14) Uani 1 1 d . . . . .
C714 C 1.1464(5) 0.8559(5) 0.6025(4) 0.042(2) Uani 1 1 d . . . . .
H714 H 1.099643 0.871805 0.604611 0.051 Uiso 1 1 calc R U . . .
C715 C 1.1994(6) 0.8753(5) 0.5763(4) 0.047(2) Uani 1 1 d . . . . .
H715 H 1.197446 0.907624 0.556443 0.057 Uiso 1 1 calc R U . . .
C716 C 1.1324(5) 0.7757(5) 0.6591(4) 0.041(2) Uani 1 1 d . . . . .
H71C H 1.076596 0.762432 0.644239 0.061 Uiso 1 1 calc R U . . .
H71D H 1.138500 0.803747 0.690619 0.061 Uiso 1 1 calc R U . . .
H71E H 1.155852 0.738496 0.664673 0.061 Uiso 1 1 calc R U . . .
C720 C 1.4888(6) 0.8417(5) 0.5426(5) 0.061(3) Uani 1 1 d . . . . .
H72A H 1.541293 0.830046 0.549892 0.073 Uiso 1 1 calc R U . . .
H72B H 1.449589 0.802257 0.533602 0.073 Uiso 1 1 calc R U . . .
N721 N 1.4836(6) 0.8768(4) 0.4997(4) 0.068(3) Uani 1 1 d . . . . .
C722 C 1.4188(8) 0.8711(6) 0.4624(5) 0.064(3) Uani 1 1 d . . . . .
H722 H 1.370736 0.843044 0.458950 0.077 Uiso 1 1 calc R U . . .
N723 N 1.4346(8) 0.9119(6) 0.4314(4) 0.080(4) Uani 1 1 d . . . . .
C724 C 1.5094(9) 0.9432(8) 0.4501(6) 0.081(4) Uani 1 1 d . U . . .
H724 H 1.535674 0.975453 0.435938 0.097 Uiso 1 1 calc R U . . .
C725 C 1.5392(9) 0.9235(7) 0.4888(6) 0.076(4) Uani 1 1 d . U . . .
H725 H 1.590901 0.938043 0.507465 0.091 Uiso 1 1 calc R U . . .
C726 C 1.3701(11) 0.9199(8) 0.3867(5) 0.092(5) Uani 1 1 d . . . . .
H72C H 1.340314 0.878329 0.370486 0.138 Uiso 1 1 calc R U . . .
H72D H 1.395336 0.940296 0.362917 0.138 Uiso 1 1 calc R U . . .
H72E H 1.334697 0.946075 0.398846 0.138 Uiso 1 1 calc R U . . .
Na1 Na 1.2428(2) 0.78605(18) 0.82518(13) 0.0402(8) Uani 1 1 d . . . . .
O01W O 1.2976(3) 0.7969(3) 0.7567(2) 0.0334(13) Uani 1 1 d . . . . .
O02W O 1.2807(5) 0.8946(4) 0.8548(3) 0.067(2) Uani 1 1 d . . . . .
O03W O 1.1525(6) 0.7748(5) 0.8786(4) 0.085(3) Uani 1 1 d . . . . .
O04W O 0.2902(3) 0.1496(3) -0.0651(2) 0.0351(13) Uani 1 1 d . . . . .
O05W O 0.2273(4) 1.0648(3) -0.1508(2) 0.0398(14) Uani 1 1 d . . . . .
O06W O 0.7485(5) 0.9420(3) 0.6443(3) 0.0562(19) Uani 1 1 d . . . . .
O07W O 0.7047(5) 0.8507(4) 0.5639(3) 0.065(2) Uani 1 1 d . . . . .
O08W O 0.3717(5) 0.2721(4) -0.0350(3) 0.064(2) Uani 1 1 d . . . . .
O09W O 0.5181(5) 0.5596(4) 0.6568(5) 0.093(4) Uani 1 1 d . . . . .
O10W O 0.2798(6) 0.5439(6) 0.2273(4) 0.068(3) Uani 0.75 1 d . . P K 2
O19W O 0.6397(6) 0.7265(5) 0.5337(5) 0.068(3) Uani 0.75 1 d . . P . .
O20W O 1.1274(9) 0.8639(6) 0.3453(4) 0.045(3) Uani 0.5 1 d . U P . .
O27W O 0.0789(7) 0.8741(5) -0.1468(4) 0.063(3) Uani 0.75 1 d . . P . .
O28W O 0.5161(6) 0.3111(4) 0.4698(5) 0.058(3) Uani 0.6667 1 d . . P L 2
O29W O 0.9497(7) 0.4820(6) 0.3217(5) 0.064(3) Uani 0.6667 1 d . . P M 3
O30W O 0.2402(7) 0.7432(9) -0.0403(4) 0.093(5) Uani 0.75 1 d . . P . .
O35W O 1.2727(9) 0.6346(9) 0.5372(6) 0.091(5) Uani 0.6667 1 d . . P N 2
O36W O 1.0461(10) 0.5820(7) 0.6320(6) 0.063(4) Uani 0.5 1 d . . P O 2
O37W O -0.2707(12) 0.4284(9) 0.0521(7) 0.081(5) Uani 0.5 1 d . . P . .
O38W O 1.0606(15) 0.7790(9) 0.3919(8) 0.096(7) Uani 0.5 1 d . . P P 1
O39W O 0.2216(12) 0.6892(9) 0.1867(10) 0.100(8) Uani 0.5 1 d . . P Q 1
O40W O 1.2316(11) 0.8082(9) 0.4466(7) 0.038(4) Uiso 0.3333 1 d . . P R 1
O48W O 1.1653(11) 0.4458(8) 0.6906(6) 0.053(3) Uani 0.58(2) 1 d . . P S 1
O49W O 0.9109(6) 0.5260(6) 0.4892(4) 0.047(2) Uani 0.610(12) 1 d . . P T 1
O50W O 0.2354(8) 0.8083(6) 0.2910(5) 0.039(3) Uani 0.5 1 d . . P U 1
O59W O 0.1418(7) 0.5059(6) -0.0203(4) 0.056(3) Uani 0.6667 1 d . . P V 2
O60W O -0.1978(10) 0.3882(8) 0.1350(7) 0.066(4) Uani 0.5 1 d . . P W 2
O68W O 1.1287(15) 0.4528(12) 0.6949(9) 0.053(3) Uani 0.42(2) 1 d . . P S 2
O69W O 0.8580(10) 0.5401(9) 0.5062(7) 0.047(2) Uani 0.390(12) 1 d . . P T 2
O70W O 0.2497(11) 0.7805(8) 0.2638(7) 0.065(4) Uani 0.5 1 d . . P X 2
O71W O 0.6896(7) 0.6096(7) 0.5446(5) 0.043(3) Uani 0.5 1 d . . P Y 2
O72W O 0.6920(9) 0.4842(8) 0.4812(6) 0.058(4) Uani 0.5 1 d . . P Z 2
O73W O 0.5397(11) 0.5885(12) 0.0852(7) 0.091(7) Uani 0.5 1 d . . P A 2
O74W O 0.3074(9) 0.3869(9) -0.0479(7) 0.056(5) Uani 0.5 1 d . . P B 2
O75W O 1.2420(14) 0.8151(12) 0.4121(9) 0.060(6) Uiso 0.3333 1 d . . P C 2
O76W O 0.2692(17) 0.6580(14) 0.0222(11) 0.077(8) Uiso 0.3333 1 d . . P D 2
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'
Na Na 0.1353 0.1239 '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'
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
O12W Gd1 O13W 125.3(6) 2_666 2_666
O12W Gd1 O17W 142.0(7) 2_666 .
O13W Gd1 O17W 79.7(6) 2_666 .
O12W Gd1 Gd1 75.9(4) 2_666 2_666
O13W Gd1 Gd1 66.1(3) 2_666 2_666
O17W Gd1 Gd1 93.2(4) . 2_666
O12W Gd1 O12W 104.6(4) 2_666 .
O13W Gd1 O12W 46.4(4) 2_666 .
O17W Gd1 O12W 70.5(5) . .
Gd1 Gd1 O12W 28.7(3) 2_666 .
O12W Gd1 O11W 50.4(6) 2_666 .
O13W Gd1 O11W 76.5(5) 2_666 .
O17W Gd1 O11W 150.2(5) . .
Gd1 Gd1 O11W 60.7(3) 2_666 .
O12W Gd1 O11W 80.1(4) . .
O12W Gd1 O16W 121.1(6) 2_666 .
O13W Gd1 O16W 25.5(5) 2_666 .
O17W Gd1 O16W 93.7(5) . .
Gd1 Gd1 O16W 86.2(3) 2_666 .
O12W Gd1 O16W 71.2(4) . .
O11W Gd1 O16W 71.8(4) . .
O12W Gd1 O13W 44.3(6) 2_666 .
O13W Gd1 O13W 114.8(3) 2_666 .
O17W Gd1 O13W 101.7(6) . .
Gd1 Gd1 O13W 48.7(4) 2_666 .
O12W Gd1 O13W 72.3(5) . .
O11W Gd1 O13W 72.9(5) . .
O16W Gd1 O13W 132.5(5) . .
O12W Gd1 O15W 57.5(6) 2_666 .
O13W Gd1 O15W 121.1(5) 2_666 .
O17W Gd1 O15W 138.8(5) . .
Gd1 Gd1 O15W 127.1(4) 2_666 .
O12W Gd1 O15W 150.3(4) . .
O11W Gd1 O15W 70.2(4) . .
O16W Gd1 O15W 96.8(4) . .
O13W Gd1 O15W 100.1(5) . .
O12W Gd1 O11W 113.1(6) 2_666 2_666
O13W Gd1 O11W 80.3(5) 2_666 2_666
O17W Gd1 O11W 36.4(5) . 2_666
Gd1 Gd1 O11W 59.9(2) 2_666 2_666
O12W Gd1 O11W 46.0(4) . 2_666
O11W Gd1 O11W 120.6(2) . 2_666
O16W Gd1 O11W 104.2(4) . 2_666
O13W Gd1 O11W 68.9(5) . 2_666
O15W Gd1 O11W 158.6(4) . 2_666
O12W Gd1 O14W 83.5(6) 2_666 .
O13W Gd1 O14W 151.1(5) 2_666 .
O17W Gd1 O14W 74.4(5) . .
Gd1 Gd1 O14W 127.3(4) 2_666 .
O12W Gd1 O14W 131.3(4) . .
O11W Gd1 O14W 132.0(4) . .
O16W Gd1 O14W 144.3(5) . .
O13W Gd1 O14W 83.2(5) . .
O15W Gd1 O14W 74.0(4) . .
O11W Gd1 O14W 86.2(4) 2_666 .
O12W Gd1 O18W 149.5(5) 2_666 .
O13W Gd1 O18W 80.7(5) 2_666 .
O17W Gd1 O18W 48.3(6) . .
Gd1 Gd1 O18W 133.9(4) 2_666 .
O12W Gd1 O18W 105.4(4) . .
O11W Gd1 O18W 141.8(4) . .
O16W Gd1 O18W 74.4(4) . .
O13W Gd1 O18W 145.2(5) . .
O15W Gd1 O18W 96.9(5) . .
O11W Gd1 O18W 84.6(4) 2_666 .
O14W Gd1 O18W 72.6(5) . .
O17W O11W Gd1 123.9(7) 2_666 .
O17W O11W Gd1 70.5(5) 2_666 2_666
Gd1 O11W Gd1 59.4(2) . 2_666
Gd1 O12W O13W 107.7(8) 2_666 2_666
Gd1 O12W Gd1 75.4(4) 2_666 .
O13W O12W Gd1 54.2(5) 2_666 .
O16W O13W O12W 165.1(14) 2_666 2_666
O16W O13W Gd1 100.6(11) 2_666 2_666
O12W O13W Gd1 79.4(5) 2_666 2_666
O16W O13W Gd1 139.0(12) 2_666 .
O12W O13W Gd1 28.0(4) 2_666 .
Gd1 O13W Gd1 65.2(3) 2_666 .
O13W O16W Gd1 53.9(9) 2_666 .
O11W O17W Gd1 73.1(5) 2_666 .
O26W Gd2 Gd2 100.4(7) 2_665 2_665
O26W Gd2 O25W 134.6(10) 2_665 2_665
Gd2 Gd2 O25W 77.5(4) 2_665 2_665
O26W Gd2 O22W 122.3(9) 2_665 .
Gd2 Gd2 O22W 76.0(3) 2_665 .
O25W Gd2 O22W 101.5(6) 2_665 .
O26W Gd2 O26W 128.7(4) 2_665 .
Gd2 Gd2 O26W 28.3(4) 2_665 .
O25W Gd2 O26W 59.4(6) 2_665 .
O22W Gd2 O26W 63.3(5) . .
O26W Gd2 O21W 58.2(9) 2_665 .
Gd2 Gd2 O21W 125.5(3) 2_665 .
O25W Gd2 O21W 154.6(5) 2_665 .
O22W Gd2 O21W 77.2(4) . .
O26W Gd2 O21W 135.6(5) . .
O26W Gd2 O23W 120.2(8) 2_665 .
Gd2 Gd2 O23W 138.9(4) 2_665 .
O25W Gd2 O23W 78.3(6) 2_665 .
O22W Gd2 O23W 76.9(5) . .
O26W Gd2 O23W 110.8(6) . .
O21W Gd2 O23W 76.8(5) . .
O26W Gd2 O25W 64.7(8) 2_665 .
Gd2 Gd2 O25W 52.3(4) 2_665 .
O25W Gd2 O25W 129.8(2) 2_665 .
O22W Gd2 O25W 69.4(5) . .
O26W Gd2 O25W 73.7(6) . .
O21W Gd2 O25W 74.0(5) . .
O23W Gd2 O25W 139.2(6) . .
O26W Gd2 O24W 69.0(8) 2_665 .
Gd2 Gd2 O24W 137.6(3) 2_665 .
O25W Gd2 O24W 82.3(5) 2_665 .
O22W Gd2 O24W 145.2(4) . .
O26W Gd2 O24W 139.4(5) . .
O21W Gd2 O24W 84.9(4) . .
O23W Gd2 O24W 70.0(4) . .
O25W Gd2 O24W 133.6(5) . .
O26W Gd2 O22W 69.6(8) 2_665 2_665
Gd2 Gd2 O22W 59.9(2) 2_665 2_665
O25W Gd2 O22W 70.6(5) 2_665 2_665
O22W Gd2 O22W 135.92(18) . 2_665
O26W Gd2 O22W 76.7(5) . 2_665
O21W Gd2 O22W 127.8(4) . 2_665
O23W Gd2 O22W 138.0(4) . 2_665
O25W Gd2 O22W 82.8(5) . 2_665
O24W Gd2 O22W 78.3(4) . 2_665
Gd2 O22W Gd2 44.07(17) . 2_665
Gd2 O25W Gd2 50.2(2) 2_665 .
Gd2 O26W Gd2 51.3(4) 2_665 .
O33W Gd3 O314 91.6(10) . .
O33W Gd3 O34W 69.3(10) . .
O314 Gd3 O34W 70.6(8) . .
O33W Gd3 O31W 149.4(9) . .
O314 Gd3 O31W 93.0(7) . .
O34W Gd3 O31W 140.2(9) . .
O33W Gd3 O32W 47.8(9) . .
O314 Gd3 O32W 127.7(4) . .
O34W Gd3 O32W 110.6(7) . .
O31W Gd3 O32W 108.0(7) . .
O411 Gd4 O45W 79.6(4) . .
O411 Gd4 O43W 81.5(4) . .
O45W Gd4 O43W 70.9(5) . .
O411 Gd4 O42W 76.5(4) . .
O45W Gd4 O42W 143.7(5) . .
O43W Gd4 O42W 78.8(6) . .
O411 Gd4 O44W 145.2(4) . .
O45W Gd4 O44W 108.0(4) . .
O43W Gd4 O44W 70.0(5) . .
O42W Gd4 O44W 78.7(5) . .
O411 Gd4 O46W 136.7(4) . .
O45W Gd4 O46W 73.9(4) . .
O43W Gd4 O46W 119.6(5) . .
O42W Gd4 O46W 140.7(4) . .
O44W Gd4 O46W 76.6(4) . .
O411 Gd4 O47W 116.5(4) . .
O45W Gd4 O47W 145.3(4) . .
O43W Gd4 O47W 138.6(5) . .
O42W Gd4 O47W 70.8(5) . .
O44W Gd4 O47W 76.9(5) . .
O46W Gd4 O47W 74.1(4) . .
O411 Gd4 O41W 70.8(4) . .
O45W Gd4 O41W 81.9(4) . .
O43W Gd4 O41W 144.1(5) . .
O42W Gd4 O41W 114.8(5) . .
O44W Gd4 O41W 142.9(5) . .
O46W Gd4 O41W 72.0(4) . .
O47W Gd4 O41W 76.0(5) . .
O55W Gd5 O57W 92.3(4) . .
O55W Gd5 O53W 139.2(3) . .
O57W Gd5 O53W 73.0(4) . .
O55W Gd5 O54W 68.7(4) . .
O57W Gd5 O54W 71.5(4) . .
O53W Gd5 O54W 70.5(4) . .
O55W Gd5 O58W 140.6(4) . .
O57W Gd5 O58W 76.5(4) . .
O53W Gd5 O58W 73.9(4) . .
O54W Gd5 O58W 137.5(4) . .
O55W Gd5 O321 78.1(3) . .
O57W Gd5 O321 141.5(3) . .
O53W Gd5 O321 90.1(3) . .
O54W Gd5 O321 70.2(3) . .
O58W Gd5 O321 132.5(4) . .
O55W Gd5 O51W 80.1(4) . .
O57W Gd5 O51W 138.0(4) . .
O53W Gd5 O51W 135.7(4) . .
O54W Gd5 O51W 138.7(4) . .
O58W Gd5 O51W 83.6(4) . .
O321 Gd5 O51W 77.6(4) . .
O55W Gd5 O56W 69.2(4) . .
O57W Gd5 O56W 67.9(3) . .
O53W Gd5 O56W 132.4(4) . .
O54W Gd5 O56W 118.7(3) . .
O58W Gd5 O56W 71.6(4) . .
O321 Gd5 O56W 137.5(3) . .
O51W Gd5 O56W 70.9(4) . .
O55W Gd5 O52W 136.5(3) . .
O57W Gd5 O52W 131.2(4) . .
O53W Gd5 O52W 67.8(3) . .
O54W Gd5 O52W 118.6(3) . .
O58W Gd5 O52W 65.7(4) . .
O321 Gd5 O52W 66.8(3) . .
O51W Gd5 O52W 68.1(4) . .
O56W Gd5 O52W 122.7(4) . .
O63W Gd6 O62W 85.8(8) . .
O63W Gd6 O66W 93.7(6) . .
O62W Gd6 O66W 149.4(6) . .
O63W Gd6 O414 97.2(5) . .
O62W Gd6 O414 68.6(5) . .
O66W Gd6 O414 141.4(5) . .
O63W Gd6 O67W 142.4(6) . .
O62W Gd6 O67W 71.0(7) . .
O66W Gd6 O67W 92.3(6) . .
O414 Gd6 O67W 100.9(5) . .
O63W Gd6 O64W 71.2(6) . .
O62W Gd6 O64W 76.7(6) . .
O66W Gd6 O64W 74.2(6) . .
O414 Gd6 O64W 144.2(5) . .
O67W Gd6 O64W 74.8(6) . .
O63W Gd6 O61W 146.6(7) . .
O62W Gd6 O61W 120.0(7) . .
O66W Gd6 O61W 74.8(6) . .
O414 Gd6 O61W 75.8(5) . .
O67W Gd6 O61W 70.5(6) . .
O64W Gd6 O61W 131.8(7) . .
O63W Gd6 O65W 72.3(6) . .
O62W Gd6 O65W 134.9(6) . .
O66W Gd6 O65W 72.8(5) . .
O414 Gd6 O65W 75.5(5) . .
O67W Gd6 O65W 144.3(6) . .
O64W Gd6 O65W 128.2(5) . .
O61W Gd6 O65W 74.3(6) . .
C111 O11 H11 109.5 . .
C142 C110 C116 111.2(8) . .
C142 C110 H11A 109.4 . .
C116 C110 H11A 109.4 . .
C142 C110 H11B 109.4 . .
C116 C110 H11B 109.4 . .
H11A C110 H11B 108.0 . .
O11 C111 C112 116.4(10) . .
O11 C111 C116 121.0(10) . .
C112 C111 C116 122.6(9) . .
C113 C112 C111 118.3(10) . .
C113 C112 C120 121.0(10) . .
C111 C112 C120 120.6(9) . .
C114 C113 C112 121.3(12) . .
C114 C113 H113 119.4 . .
C112 C113 H113 119.4 . .
C113 C114 C115 120.2(10) . .
C113 C114 S11 120.6(8) . .
C115 C114 S11 119.3(8) . .
C114 C115 C116 120.9(11) . .
C114 C115 H115 119.6 . .
C116 C115 H115 119.6 . .
C111 C116 C115 116.6(11) . .
C111 C116 C110 123.1(9) . .
C115 C116 C110 120.2(11) . .
O113 S11 O111 126.3(8) . .
O116 S11 O114 117.9(9) . .
O116 S11 O115 114.5(9) . .
O114 S11 O115 107.5(10) . .
O113 S11 O112 109.5(7) . .
O111 S11 O112 106.7(8) . .
O116 S11 C114 107.1(5) . .
O113 S11 C114 106.1(5) . .
O111 S11 C114 103.7(4) . .
O114 S11 C114 104.4(5) . .
O115 S11 C114 104.1(5) . .
O112 S11 C114 101.7(4) . .
C121 O12 H12 109.5 . .
C126 C120 C112 109.8(8) . .
C126 C120 H12A 109.7 . .
C112 C120 H12A 109.7 . .
C126 C120 H12B 109.7 . .
C112 C120 H12B 109.7 . .
H12A C120 H12B 108.2 . .
O12 C121 C122 116.5(8) . .
O12 C121 C126 120.7(9) . .
C122 C121 C126 122.7(8) . .
C121 C122 C123 118.2(9) . .
C121 C122 C130 123.0(8) . .
C123 C122 C130 118.7(9) . .
C122 C123 C124 119.6(9) . .
C122 C123 H123 120.2 . .
C124 C123 H123 120.2 . .
C125 C124 C123 121.6(9) . .
C125 C124 S12 120.0(7) . .
C123 C124 S12 118.3(7) . .
C124 C125 C126 120.0(9) . .
C124 C125 H125 120.0 . .
C126 C125 H125 120.0 . .
C121 C126 C125 117.8(9) . .
C121 C126 C120 124.4(9) . .
C125 C126 C120 117.7(9) . .
O122 S12 O121 116.1(7) . .
O122 S12 O123 110.8(7) . .
O121 S12 O123 112.3(6) . .
O124 S12 O126 112.9(10) . .
O124 S12 O125 116.5(10) . .
O126 S12 O125 112.3(10) . .
O122 S12 C124 106.3(4) . .
O121 S12 C124 105.4(4) . .
O123 S12 C124 105.0(4) . .
O124 S12 C124 104.8(6) . .
O126 S12 C124 104.6(6) . .
O125 S12 C124 104.3(6) . .
C131 O13 H13 109.5 . .
C136 C130 C122 112.6(7) . .
C136 C130 H13A 109.1 . .
C122 C130 H13A 109.1 . .
C136 C130 H13B 109.1 . .
C122 C130 H13B 109.1 . .
H13A C130 H13B 107.8 . .
O13 C131 C136 120.4(8) . .
O13 C131 C132 117.6(7) . .
C136 C131 C132 122.0(8) . .
C133 C132 C131 118.0(8) . .
C133 C132 C140 120.2(9) . .
C131 C132 C140 121.5(8) . .
C132 C133 C134 122.0(9) . .
C132 C133 H133 119.0 . .
C134 C133 H133 119.0 . .
C135 C134 C133 118.9(9) . .
C135 C134 S13 121.2(6) . .
C133 C134 S13 119.3(7) . .
C134 C135 C136 121.4(8) . .
C134 C135 H135 119.3 . .
C136 C135 H135 119.3 . .
C131 C136 C135 117.6(8) . .
C131 C136 C130 122.2(8) . .
C135 C136 C130 120.1(8) . .
O135 S13 O134 122.6(8) . .
O133 S13 O132 115.3(6) . .
O133 S13 O131 114.2(6) . .
O132 S13 O131 105.9(6) . .
O135 S13 O136 110.4(7) . .
O134 S13 O136 109.2(7) . .
O133 S13 C134 109.6(4) . .
O135 S13 C134 106.5(5) . .
O134 S13 C134 104.9(4) . .
O132 S13 C134 105.9(4) . .
O131 S13 C134 105.2(4) . .
O136 S13 C134 100.7(5) . .
C141 O14 H14 109.5 . .
C132 C140 C146 110.7(7) . .
C132 C140 H14A 109.5 . .
C146 C140 H14A 109.5 . .
C132 C140 H14B 109.5 . .
C146 C140 H14B 109.5 . .
H14A C140 H14B 108.1 . .
C146 C141 O14 121.3(8) . .
C146 C141 C142 122.8(9) . .
O14 C141 C142 115.9(9) . .
C141 C142 C143 117.3(9) . .
C141 C142 C110 122.2(9) . .
C143 C142 C110 120.2(9) . .
C144 C143 C142 121.5(9) . .
C144 C143 H143 119.3 . .
C142 C143 H143 119.3 . .
C143 C144 C145 119.7(9) . .
C143 C144 S14 119.9(7) . .
C145 C144 S14 120.4(8) . .
C146 C145 C144 120.1(9) . .
C146 C145 H145 119.9 . .
C144 C145 H145 119.9 . .
C141 C146 C145 118.5(8) . .
C141 C146 C140 123.0(8) . .
C145 C146 C140 118.3(9) . .
O142 S14 O141 111.0(6) . .
O142 S14 O143 113.4(5) . .
O141 S14 O143 110.7(5) . .
O142 S14 C144 108.7(4) . .
O141 S14 C144 107.3(4) . .
O143 S14 C144 105.3(5) . .
C211 O21 H21 109.5 . .
C242 C210 C216 112.1(6) . .
C242 C210 H21A 109.2 . .
C216 C210 H21A 109.2 . .
C242 C210 H21B 109.2 . .
C216 C210 H21B 109.2 . .
H21A C210 H21B 107.9 . .
C212 C211 O21 123.5(7) . .
C212 C211 C216 121.5(7) . .
O21 C211 C216 114.9(7) . .
C211 C212 C213 118.5(7) . .
C211 C212 C220 124.6(7) . .
C213 C212 C220 116.7(7) . .
C214 C213 C212 120.8(7) . .
C214 C213 H213 119.6 . .
C212 C213 H213 119.6 . .
C213 C214 C215 120.2(7) . .
C213 C214 S21 120.5(6) . .
C215 C214 S21 119.3(6) . .
C216 C215 C214 119.7(7) . .
C216 C215 H215 120.2 . .
C214 C215 H215 120.2 . .
C215 C216 C211 119.2(7) . .
C215 C216 C210 119.4(7) . .
C211 C216 C210 121.4(7) . .
O213 S21 O212 113.5(4) . .
O213 S21 O211 111.4(4) . .
O212 S21 O211 111.9(4) . .
O213 S21 C214 107.0(4) . .
O212 S21 C214 106.7(3) . .
O211 S21 C214 105.7(4) . .
C221 O22 H22 109.5 . .
C226 C220 C212 110.1(6) . .
C226 C220 H22A 109.6 . .
C212 C220 H22A 109.6 . .
C226 C220 H22B 109.6 . .
C212 C220 H22B 109.6 . .
H22A C220 H22B 108.1 . .
O22 C221 C222 121.5(7) . .
O22 C221 C226 116.7(7) . .
C222 C221 C226 121.7(7) . .
C223 C222 C221 118.3(7) . .
C223 C222 C230 119.5(7) . .
C221 C222 C230 122.2(7) . .
C224 C223 C222 120.9(7) . .
C224 C223 H223 119.6 . .
C222 C223 H223 119.6 . .
C223 C224 C225 120.5(7) . .
C223 C224 S22 118.0(6) . .
C225 C224 S22 121.5(6) . .
C224 C225 C226 120.4(7) . .
C224 C225 H225 119.8 . .
C226 C225 H225 119.8 . .
C225 C226 C221 118.2(7) . .
C225 C226 C220 122.4(7) . .
C221 C226 C220 119.3(7) . .
O222 S22 O221 114.3(5) . .
O222 S22 O223 111.1(5) . .
O221 S22 O223 110.1(6) . .
O222 S22 C224 108.4(4) . .
O221 S22 C224 107.0(4) . .
O223 S22 C224 105.5(4) . .
S22 O222 Na1 150.2(5) . 2_766
C231 O23 H23 109.5 . .
C236 C230 C222 112.9(6) . .
C236 C230 H23A 109.0 . .
C222 C230 H23A 109.0 . .
C236 C230 H23B 109.0 . .
C222 C230 H23B 109.0 . .
H23A C230 H23B 107.8 . .
O23 C231 C232 120.3(7) . .
O23 C231 C236 117.5(7) . .
C232 C231 C236 122.2(8) . .
C233 C232 C231 118.1(8) . .
C233 C232 C240 120.3(8) . .
C231 C232 C240 121.5(8) . .
C232 C233 C234 120.3(8) . .
C232 C233 H233 119.8 . .
C234 C233 H233 119.8 . .
C235 C234 C233 119.9(9) . .
C235 C234 S23 119.7(7) . .
C233 C234 S23 120.2(7) . .
C236 C235 C234 121.4(8) . .
C236 C235 H235 119.3 . .
C234 C235 H235 119.3 . .
C235 C236 C231 118.0(8) . .
C235 C236 C230 120.9(8) . .
C231 C236 C230 121.1(7) . .
O235 S23 O234 120.0(10) . .
O233 S23 O231 122.4(7) . .
O233 S23 O232 114.1(7) . .
O231 S23 O232 103.3(6) . .
O235 S23 O236 114.0(10) . .
O234 S23 O236 105.6(10) . .
O233 S23 C234 107.2(4) . .
O235 S23 C234 107.5(6) . .
O234 S23 C234 104.5(5) . .
O231 S23 C234 104.1(4) . .
O232 S23 C234 103.8(4) . .
O236 S23 C234 103.7(5) . .
C241 O24 H24 109.5 . .
C246 C240 C232 110.3(6) . .
C246 C240 H24A 109.6 . .
C232 C240 H24A 109.6 . .
C246 C240 H24B 109.6 . .
C232 C240 H24B 109.6 . .
H24A C240 H24B 108.1 . .
O24 C241 C246 117.4(7) . .
O24 C241 C242 120.6(7) . .
C246 C241 C242 122.1(7) . .
C243 C242 C241 116.9(7) . .
C243 C242 C210 120.7(7) . .
C241 C242 C210 122.3(7) . .
C244 C243 C242 121.3(8) . .
C244 C243 H243 119.3 . .
C242 C243 H243 119.3 . .
C245 C244 C243 121.0(8) . .
C245 C244 S24 119.0(6) . .
C243 C244 S24 119.9(6) . .
C244 C245 C246 119.8(8) . .
C244 C245 H245 120.1 . .
C246 C245 H245 120.1 . .
C241 C246 C245 118.8(8) . .
C241 C246 C240 122.9(7) . .
C245 C246 C240 118.2(7) . .
O241 S24 O242 110.8(4) . .
O241 S24 O243 114.7(6) . .
O242 S24 O243 109.7(5) . .
O241 S24 C244 107.2(4) . .
O242 S24 C244 107.7(4) . .
O243 S24 C244 106.4(4) . .
C311 O31 H31 109.5 . .
C316 C310 C342 112.5(6) . .
C316 C310 H31A 109.1 . .
C342 C310 H31A 109.1 . .
C316 C310 H31B 109.1 . .
C342 C310 H31B 109.1 . .
H31A C310 H31B 107.8 . .
O31 C311 C312 121.9(7) . .
O31 C311 C316 116.1(7) . .
C312 C311 C316 122.0(7) . .
C311 C312 C313 117.6(7) . .
C311 C312 C320 123.2(7) . .
C313 C312 C320 119.1(7) . .
C314 C313 C312 120.2(7) . .
C314 C313 H313 119.9 . .
C312 C313 H313 119.9 . .
C315 C314 C313 121.6(7) . .
C315 C314 S31 119.6(6) . .
C313 C314 S31 118.7(6) . .
C314 C315 C316 119.5(7) . .
C314 C315 H315 120.3 . .
C316 C315 H315 120.3 . .
C315 C316 C311 119.1(7) . .
C315 C316 C310 120.1(7) . .
C311 C316 C310 120.8(6) . .
O314 S31 O316 116.6(8) . .
O312 S31 O311 121.5(7) . .
O314 S31 O315 112.5(8) . .
O316 S31 O315 108.6(8) . .
O312 S31 O313 108.9(7) . .
O311 S31 O313 109.7(7) . .
O314 S31 C314 107.3(5) . .
O312 S31 C314 106.2(4) . .
O316 S31 C314 105.8(5) . .
O311 S31 C314 105.4(4) . .
O315 S31 C314 105.1(4) . .
O313 S31 C314 103.7(4) . .
S31 O314 Gd3 144.9(9) . .
C321 O32 H32 109.5 . .
C312 C320 C326 111.1(6) . .
C312 C320 H32A 109.4 . .
C326 C320 H32A 109.4 . .
C312 C320 H32B 109.4 . .
C326 C320 H32B 109.4 . .
H32A C320 H32B 108.0 . .
O32 C321 C326 116.9(7) . .
O32 C321 C322 121.3(7) . .
C326 C321 C322 121.7(7) . .
C323 C322 C321 117.8(7) . .
C323 C322 C330 120.6(7) . .
C321 C322 C330 121.6(7) . .
C324 C323 C322 120.8(7) . .
C324 C323 H323 119.6 . .
C322 C323 H323 119.6 . .
C323 C324 C325 120.6(8) . .
C323 C324 S32 120.2(6) . .
C325 C324 S32 119.0(6) . .
C326 C325 C324 120.1(7) . .
C326 C325 H325 120.0 . .
C324 C325 H325 120.0 . .
C321 C326 C325 119.0(7) . .
C321 C326 C320 121.0(7) . .
C325 C326 C320 119.9(7) . .
O322 S32 O323 113.7(5) . .
O322 S32 O321 113.6(5) . .
O323 S32 O321 111.2(5) . .
O322 S32 C324 107.0(4) . .
O323 S32 C324 105.0(4) . .
O321 S32 C324 105.5(4) . .
S32 O321 Gd5 151.5(6) . .
C331 O33 H33 109.5 . .
C322 C330 C336 110.2(6) . .
C322 C330 H33A 109.6 . .
C336 C330 H33A 109.6 . .
C322 C330 H33B 109.6 . .
C336 C330 H33B 109.6 . .
H33A C330 H33B 108.1 . .
O33 C331 C336 117.2(6) . .
O33 C331 C332 121.3(6) . .
C336 C331 C332 121.5(6) . .
C333 C332 C331 118.8(6) . .
C333 C332 C340 118.8(6) . .
C331 C332 C340 122.4(6) . .
C332 C333 C334 120.4(6) . .
C332 C333 H333 119.8 . .
C334 C333 H333 119.8 . .
C335 C334 C333 120.3(6) . .
C335 C334 S33 119.3(5) . .
C333 C334 S33 120.3(5) . .
C334 C335 C336 120.7(7) . .
C334 C335 H335 119.7 . .
C336 C335 H335 119.7 . .
C331 C336 C335 118.2(6) . .
C331 C336 C330 122.0(6) . .
C335 C336 C330 119.6(7) . .
O332 S33 O331 113.3(3) . .
O332 S33 O333 111.9(3) . .
O331 S33 O333 112.3(3) . .
O332 S33 C334 106.4(3) . .
O331 S33 C334 106.8(3) . .
O333 S33 C334 105.6(3) . .
C341 O34 H34 109.5 . .
C332 C340 C346 113.0(6) . .
C332 C340 H34A 109.0 . .
C346 C340 H34A 109.0 . .
C332 C340 H34B 109.0 . .
C346 C340 H34B 109.0 . .
H34A C340 H34B 107.8 . .
O34 C341 C346 116.8(6) . .
O34 C341 C342 121.7(6) . .
C346 C341 C342 121.5(6) . .
C343 C342 C341 117.8(6) . .
C343 C342 C310 120.1(6) . .
C341 C342 C310 122.1(6) . .
C342 C343 C344 121.9(7) . .
C342 C343 H343 119.0 . .
C344 C343 H343 119.0 . .
C343 C344 C345 119.4(7) . .
C343 C344 S34 119.2(6) . .
C345 C344 S34 121.4(5) . .
C346 C345 C344 120.7(7) . .
C346 C345 H345 119.7 . .
C344 C345 H345 119.7 . .
C345 C346 C341 118.6(6) . .
C345 C346 C340 121.6(6) . .
C341 C346 C340 119.8(6) . .
O342 S34 O341 113.4(3) . .
O342 S34 O343 111.5(4) . .
O341 S34 O343 112.1(3) . .
O342 S34 C344 107.4(3) . .
O341 S34 C344 106.0(3) . .
O343 S34 C344 105.9(3) . .
C411 O41 H41 109.5 . .
C416 C410 C442 114.1(6) . .
C416 C410 H41A 108.7 . .
C442 C410 H41A 108.7 . .
C416 C410 H41B 108.7 . .
C442 C410 H41B 108.7 . .
H41A C410 H41B 107.6 . .
O41 C411 C412 121.5(7) . .
O41 C411 C416 116.7(7) . .
C412 C411 C416 121.8(7) . .
C413 C412 C411 118.9(8) . .
C413 C412 C420 116.9(8) . .
C411 C412 C420 124.1(7) . .
C414 C413 C412 120.4(9) . .
C414 C413 H413 119.8 . .
C412 C413 H413 119.8 . .
C413 C414 C415 121.1(8) . .
C413 C414 S41 117.7(7) . .
C415 C414 S41 121.2(6) . .
C416 C415 C414 120.2(8) . .
C416 C415 H415 119.9 . .
C414 C415 H415 119.9 . .
C415 C416 C411 117.6(8) . .
C415 C416 C410 120.7(8) . .
C411 C416 C410 121.7(7) . .
O411 S41 O413 119.8(6) . .
O415 S41 O414 121.7(7) . .
O411 S41 O412 108.5(6) . .
O413 S41 O412 109.2(5) . .
O415 S41 O416 113.0(7) . .
O414 S41 O416 104.3(7) . .
O415 S41 C414 108.7(4) . .
O411 S41 C414 107.3(4) . .
O413 S41 C414 107.5(4) . .
O414 S41 C414 104.9(4) . .
O412 S41 C414 103.3(4) . .
O416 S41 C414 102.5(4) . .
S41 O411 Gd4 150.9(6) . .
S41 O414 Gd6 153.9(9) . .
C421 O42 H42 109.5 . .
C412 C420 C426 108.7(6) . .
C412 C420 H42A 110.0 . .
C426 C420 H42A 110.0 . .
C412 C420 H42B 110.0 . .
C426 C420 H42B 110.0 . .
H42A C420 H42B 108.3 . .
O42 C421 C426 117.3(7) . .
O42 C421 C422 120.8(7) . .
C426 C421 C422 121.8(7) . .
C423 C422 C421 117.6(7) . .
C423 C422 C430 120.7(6) . .
C421 C422 C430 121.7(6) . .
C422 C423 C424 121.1(7) . .
C422 C423 H423 119.4 . .
C424 C423 H423 119.4 . .
C425 C424 C423 120.2(7) . .
C425 C424 S42 120.6(6) . .
C423 C424 S42 119.1(6) . .
C424 C425 C426 120.6(7) . .
C424 C425 H425 119.7 . .
C426 C425 H425 119.7 . .
C425 C426 C421 118.6(7) . .
C425 C426 C420 120.3(7) . .
C421 C426 C420 120.8(7) . .
O422 S42 O423 112.9(4) . .
O422 S42 O421 113.1(4) . .
O423 S42 O421 109.2(4) . .
O422 S42 C424 107.2(4) . .
O423 S42 C424 107.8(3) . .
O421 S42 C424 106.3(4) . .
S42 O422 Na1 145.0(5) . .
C431 O43 H43 109.5 . .
C422 C430 C436 110.4(6) . .
C422 C430 H43A 109.6 . .
C436 C430 H43A 109.6 . .
C422 C430 H43B 109.6 . .
C436 C430 H43B 109.6 . .
H43A C430 H43B 108.1 . .
O43 C431 C436 116.7(7) . .
O43 C431 C432 121.1(6) . .
C436 C431 C432 122.2(7) . .
C433 C432 C431 117.9(7) . .
C433 C432 C440 118.2(7) . .
C431 C432 C440 123.9(7) . .
C434 C433 C432 120.9(7) . .
C434 C433 H433 119.6 . .
C432 C433 H433 119.6 . .
C433 C434 C435 120.0(7) . .
C433 C434 S43 119.0(6) . .
C435 C434 S43 120.9(6) . .
C434 C435 C436 120.9(7) . .
C434 C435 H435 119.6 . .
C436 C435 H435 119.6 . .
C431 C436 C435 118.1(7) . .
C431 C436 C430 123.0(6) . .
C435 C436 C430 118.7(7) . .
O431 S43 O433 113.7(3) . .
O431 S43 O432 113.1(4) . .
O433 S43 O432 111.2(4) . .
O431 S43 C434 106.1(4) . .
O433 S43 C434 106.0(3) . .
O432 S43 C434 106.1(3) . .
C441 O44 H44 109.5 . .
C446 C440 C432 112.0(7) . .
C446 C440 H44A 109.2 . .
C432 C440 H44A 109.2 . .
C446 C440 H44B 109.2 . .
C432 C440 H44B 109.2 . .
H44A C440 H44B 107.9 . .
O44 C441 C446 116.8(7) . .
O44 C441 C442 122.1(8) . .
C446 C441 C442 121.1(8) . .
C443 C442 C441 118.3(8) . .
C443 C442 C410 120.9(7) . .
C441 C442 C410 120.8(8) . .
C442 C443 C444 121.7(8) . .
C442 C443 H443 119.1 . .
C444 C443 H443 119.1 . .
C443 C444 C445 119.3(8) . .
C443 C444 S44 119.6(6) . .
C445 C444 S44 121.0(7) . .
C446 C445 C444 120.9(8) . .
C446 C445 H445 119.6 . .
C444 C445 H445 119.6 . .
C445 C446 C441 118.6(8) . .
C445 C446 C440 122.6(8) . .
C441 C446 C440 118.8(7) . .
O441 S44 O442 113.5(5) . .
O441 S44 O443 112.3(4) . .
O442 S44 O443 111.2(4) . .
O441 S44 C444 107.7(4) . .
O442 S44 C444 105.8(4) . .
O443 S44 C444 105.8(4) . .
C506 C501 C502 119.5(8) . .
C506 C501 C510 117.6(9) . .
C502 C501 C510 122.8(10) . .
C501 C502 C503 119.5(9) . .
C501 C502 C520 120.0(9) . .
C503 C502 C520 120.4(9) . .
C502 C503 C504 120.8(8) . .
C502 C503 H503 119.6 . .
C504 C503 H503 119.6 . .
C505 C504 C503 119.2(8) . .
C505 C504 H504 120.4 . .
C503 C504 H504 120.4 . .
C504 C505 C506 120.4(8) . .
C504 C505 H505 119.8 . .
C506 C505 H505 119.8 . .
C501 C506 C505 120.6(8) . .
C501 C506 H506 119.7 . .
C505 C506 H506 119.7 . .
N511 C510 C501 110.8(9) . .
N511 C510 H51A 109.5 . .
C501 C510 H51A 109.5 . .
N511 C510 H51B 109.5 . .
C501 C510 H51B 109.5 . .
H51A C510 H51B 108.1 . .
C515 N511 C512 108.3(9) . .
C515 N511 C510 125.5(10) . .
C512 N511 C510 126.2(10) . .
N511 C512 N513 108.1(10) . .
N511 C512 H512 125.9 . .
N513 C512 H512 125.9 . .
C514 N513 C512 108.6(9) . .
C514 N513 C516 127.0(10) . .
C512 N513 C516 124.3(9) . .
N513 C514 C515 106.6(12) . .
N513 C514 H514 126.7 . .
C515 C514 H514 126.7 . .
N511 C515 C514 108.4(11) . .
N511 C515 H515 125.8 . .
C514 C515 H515 125.8 . .
N513 C516 H51C 109.5 . .
N513 C516 H51D 109.5 . .
H51C C516 H51D 109.5 . .
N513 C516 H51E 109.5 . .
H51C C516 H51E 109.5 . .
H51D C516 H51E 109.5 . .
N521 C520 C502 114.8(9) . .
N521 C520 H52A 108.6 . .
C502 C520 H52A 108.6 . .
N521 C520 H52B 108.6 . .
C502 C520 H52B 108.6 . .
H52A C520 H52B 107.5 . .
C522 N521 C525 108.0(9) . .
C522 N521 C520 126.2(11) . .
C525 N521 C520 125.8(12) . .
N521 C522 N523 109.0(9) . .
N521 C522 H522 125.5 . .
N523 C522 H522 125.5 . .
C522 N523 C524 107.7(10) . .
C522 N523 C526 125.7(13) . .
C524 N523 C526 126.5(14) . .
C525 C524 N523 108.4(11) . .
C525 C524 H524 125.8 . .
N523 C524 H524 125.8 . .
C524 C525 N521 106.9(10) . .
C524 C525 H525 126.6 . .
N521 C525 H525 126.6 . .
N523 C526 H52C 109.5 . .
N523 C526 H52D 109.5 . .
H52C C526 H52D 109.5 . .
N523 C526 H52E 109.5 . .
H52C C526 H52E 109.5 . .
H52D C526 H52E 109.5 . .
C602 C601 C606 118.5(7) . .
C602 C601 C610 121.1(7) . .
C606 C601 C610 120.3(7) . .
C603 C602 C601 120.9(7) . .
C603 C602 C620 117.2(7) . .
C601 C602 C620 121.9(7) . .
C602 C603 C604 120.3(7) . .
C602 C603 H603 119.8 . .
C604 C603 H603 119.8 . .
C605 C604 C603 119.0(7) . .
C605 C604 H604 120.5 . .
C603 C604 H604 120.5 . .
C606 C605 C604 120.8(7) . .
C606 C605 H605 119.6 . .
C604 C605 H605 119.6 . .
C605 C606 C601 120.6(7) . .
C605 C606 H606 119.7 . .
C601 C606 H606 119.7 . .
N611 C610 C601 112.5(6) . .
N611 C610 H61A 109.1 . .
C601 C610 H61A 109.1 . .
N611 C610 H61B 109.1 . .
C601 C610 H61B 109.1 . .
H61A C610 H61B 107.8 . .
C612 N611 C615 109.4(7) . .
C612 N611 C610 125.5(6) . .
C615 N611 C610 125.1(7) . .
N613 C612 N611 107.7(7) . .
N613 C612 H612 126.1 . .
N611 C612 H612 126.1 . .
C612 N613 C614 107.8(7) . .
C612 N613 C616 126.2(9) . .
C614 N613 C616 126.0(8) . .
C615 C614 N613 108.2(7) . .
C615 C614 H614 125.9 . .
N613 C614 H614 125.9 . .
C614 C615 N611 106.8(8) . .
C614 C615 H615 126.6 . .
N611 C615 H615 126.6 . .
N613 C616 H61C 109.5 . .
N613 C616 H61D 109.5 . .
H61C C616 H61D 109.5 . .
N613 C616 H61E 109.5 . .
H61C C616 H61E 109.5 . .
H61D C616 H61E 109.5 . .
N621 C620 C602 110.2(6) . .
N621 C620 H62A 109.6 . .
C602 C620 H62A 109.6 . .
N621 C620 H62B 109.6 . .
C602 C620 H62B 109.6 . .
H62A C620 H62B 108.1 . .
C622 N621 C625 108.5(7) . .
C622 N621 C620 124.1(6) . .
C625 N621 C620 127.4(7) . .
N623 C622 N621 109.1(7) . .
N623 C622 H622 125.4 . .
N621 C622 H622 125.4 . .
C622 N623 C624 107.9(7) . .
C622 N623 C626 125.1(7) . .
C624 N623 C626 127.0(7) . .
C625 C624 N623 107.6(7) . .
C625 C624 H624 126.2 . .
N623 C624 H624 126.2 . .
C624 C625 N621 106.9(7) . .
C624 C625 H625 126.6 . .
N621 C625 H625 126.6 . .
N623 C626 H62C 109.5 . .
N623 C626 H62D 109.5 . .
H62C C626 H62D 109.5 . .
N623 C626 H62E 109.5 . .
H62C C626 H62E 109.5 . .
H62D C626 H62E 109.5 . .
C706 C701 C702 119.7(8) . .
C706 C701 C710 119.9(8) . .
C702 C701 C710 120.3(8) . .
C701 C702 C703 117.9(9) . .
C701 C702 C720 122.9(8) . .
C703 C702 C720 119.2(8) . .
C704 C703 C702 121.7(9) . .
C704 C703 H703 119.1 . .
C702 C703 H703 119.1 . .
C705 C704 C703 120.5(8) . .
C705 C704 H704 119.7 . .
C703 C704 H704 119.7 . .
C704 C705 C706 119.2(9) . .
C704 C705 H705 120.4 . .
C706 C705 H705 120.4 . .
C701 C706 C705 120.9(8) . .
C701 C706 H706 119.6 . .
C705 C706 H706 119.6 . .
N711 C710 C701 113.1(7) . .
N711 C710 H71A 109.0 . .
C701 C710 H71A 109.0 . .
N711 C710 H71B 109.0 . .
C701 C710 H71B 109.0 . .
H71A C710 H71B 107.8 . .
C712 N711 C715 108.4(8) . .
C712 N711 C710 126.7(8) . .
C715 N711 C710 124.9(8) . .
N711 C712 N713 107.6(7) . .
N711 C712 H712 126.2 . .
N713 C712 H712 126.2 . .
C712 N713 C714 110.0(7) . .
C712 N713 C716 124.2(7) . .
C714 N713 C716 125.9(8) . .
C715 C714 N713 107.5(8) . .
C715 C714 H714 126.2 . .
N713 C714 H714 126.2 . .
C714 C715 N711 106.6(8) . .
C714 C715 H715 126.7 . .
N711 C715 H715 126.7 . .
N713 C716 H71C 109.5 . .
N713 C716 H71D 109.5 . .
H71C C716 H71D 109.5 . .
N713 C716 H71E 109.5 . .
H71C C716 H71E 109.5 . .
H71D C716 H71E 109.5 . .
N721 C720 C702 112.0(8) . .
N721 C720 H72A 109.2 . .
C702 C720 H72A 109.2 . .
N721 C720 H72B 109.2 . .
C702 C720 H72B 109.2 . .
H72A C720 H72B 107.9 . .
C722 N721 C725 104.4(12) . .
C722 N721 C720 125.7(9) . .
C725 N721 C720 129.8(12) . .
N723 C722 N721 109.1(11) . .
N723 C722 H722 125.4 . .
N721 C722 H722 125.4 . .
C722 N723 C724 106.2(13) . .
C722 N723 C726 121.4(12) . .
C724 N723 C726 132.2(13) . .
C725 C724 N723 110.9(15) . .
C725 C724 H724 124.5 . .
N723 C724 H724 124.5 . .
C724 C725 N721 109.3(14) . .
C724 C725 H725 125.3 . .
N721 C725 H725 125.3 . .
N723 C726 H72C 109.5 . .
N723 C726 H72D 109.5 . .
H72C C726 H72D 109.5 . .
N723 C726 H72E 109.5 . .
H72C C726 H72E 109.5 . .
H72D C726 H72E 109.5 . .
O01W Na1 O222 93.7(3) . 2_766
O01W Na1 O02W 90.8(3) . .
O222 Na1 O02W 113.3(3) 2_766 .
O01W Na1 O422 86.1(3) . .
O222 Na1 O422 108.9(3) 2_766 .
O02W Na1 O422 137.8(3) . .
O01W Na1 O03W 163.3(3) . .
O222 Na1 O03W 100.2(3) 2_766 .
O02W Na1 O03W 92.2(4) . .
O422 Na1 O03W 80.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O12W 1.193(11) 2_666
Gd1 O13W 1.988(14) 2_666
Gd1 O17W 2.399(8) .
Gd1 Gd1 2.4032(19) 2_666
Gd1 O12W 2.410(8) .
Gd1 O11W 2.414(7) .
Gd1 O16W 2.417(7) .
Gd1 O13W 2.419(8) .
Gd1 O15W 2.427(8) .
Gd1 O11W 2.435(11) 2_666
Gd1 O14W 2.435(8) .
Gd1 O18W 2.436(8) .
O11W O17W 1.51(2) 2_666
O12W O13W 1.774(15) 2_666
O13W O16W 1.059(15) 2_666
Gd2 O26W 1.210(16) 2_665
Gd2 Gd2 1.994(2) 2_665
Gd2 O25W 2.053(16) 2_665
Gd2 O22W 2.480(8) .
Gd2 O26W 2.511(9) .
Gd2 O21W 2.521(9) .
Gd2 O23W 2.527(9) .
Gd2 O25W 2.534(9) .
Gd2 O24W 2.561(9) .
Gd2 O22W 2.781(12) 2_665
Gd3 O33W 2.25(3) .
Gd3 O314 2.326(9) .
Gd3 O34W 2.39(2) .
Gd3 O31W 2.43(2) .
Gd3 O32W 2.700(8) .
Gd4 O411 2.224(7) .
Gd4 O45W 2.394(7) .
Gd4 O43W 2.401(8) .
Gd4 O42W 2.404(8) .
Gd4 O44W 2.406(7) .
Gd4 O46W 2.411(7) .
Gd4 O47W 2.412(8) .
Gd4 O41W 2.420(8) .
Gd5 O55W 2.446(6) .
Gd5 O57W 2.453(7) .
Gd5 O53W 2.453(6) .
Gd5 O54W 2.454(7) .
Gd5 O58W 2.458(7) .
Gd5 O321 2.463(8) .
Gd5 O51W 2.466(7) .
Gd5 O56W 2.472(7) .
Gd5 O52W 2.481(7) .
Gd6 O63W 2.344(17) .
Gd6 O62W 2.357(17) .
Gd6 O66W 2.367(15) .
Gd6 O414 2.374(9) .
Gd6 O67W 2.383(17) .
Gd6 O64W 2.383(16) .
Gd6 O61W 2.402(19) .
Gd6 O65W 2.431(16) .
O11 C111 1.371(11) .
O11 H11 0.8400 .
C110 C142 1.502(15) .
C110 C116 1.508(17) .
C110 H11A 0.9900 .
C110 H11B 0.9900 .
C111 C112 1.382(16) .
C111 C116 1.403(16) .
C112 C113 1.374(14) .
C112 C120 1.524(15) .
C113 C114 1.372(15) .
C113 H113 0.9500 .
C114 C115 1.378(16) .
C114 S11 1.768(10) .
C115 C116 1.405(15) .
C115 H115 0.9500 .
S11 O116 1.454(8) .
S11 O113 1.455(8) .
S11 O111 1.487(7) .
S11 O114 1.498(8) .
S11 O115 1.509(8) .
S11 O112 1.545(8) .
O12 C121 1.375(10) .
O12 H12 0.8400 .
C120 C126 1.500(14) .
C120 H12A 0.9900 .
C120 H12B 0.9900 .
C121 C122 1.379(14) .
C121 C126 1.400(14) .
C122 C123 1.388(13) .
C122 C130 1.523(13) .
C123 C124 1.413(13) .
C123 H123 0.9500 .
C124 C125 1.345(14) .
C124 S12 1.786(10) .
C125 C126 1.409(14) .
C125 H125 0.9500 .
S12 O122 1.476(7) .
S12 O121 1.488(8) .
S12 O123 1.497(8) .
S12 O124 1.497(9) .
S12 O126 1.500(9) .
S12 O125 1.505(9) .
O13 C131 1.376(11) .
O13 H13 0.8400 .
C130 C136 1.522(13) .
C130 H13A 0.9900 .
C130 H13B 0.9900 .
C131 C136 1.401(12) .
C131 C132 1.402(13) .
C132 C133 1.388(14) .
C132 C140 1.505(12) .
C133 C134 1.397(12) .
C133 H133 0.9500 .
C134 C135 1.384(13) .
C134 S13 1.769(10) .
C135 C136 1.417(13) .
C135 H135 0.9500 .
S13 O133 1.427(7) .
S13 O135 1.458(8) .
S13 O134 1.476(7) .
S13 O132 1.487(7) .
S13 O131 1.520(7) .
S13 O136 1.563(8) .
O14 C141 1.390(12) .
O14 H14 0.8400 .
C140 C146 1.526(12) .
C140 H14A 0.9900 .
C140 H14B 0.9900 .
C141 C146 1.387(14) .
C141 C142 1.397(13) .
C142 C143 1.406(15) .
C143 C144 1.379(14) .
C143 H143 0.9500 .
C144 C145 1.407(12) .
C144 S14 1.780(10) .
C145 C146 1.398(13) .
C145 H145 0.9500 .
S14 O142 1.437(9) .
S14 O141 1.450(8) .
S14 O143 1.453(7) .
O21 C211 1.385(9) .
O21 H21 0.8400 .
C210 C242 1.509(11) .
C210 C216 1.515(11) .
C210 H21A 0.9900 .
C210 H21B 0.9900 .
C211 C212 1.382(11) .
C211 C216 1.405(11) .
C212 C213 1.394(11) .
C212 C220 1.537(11) .
C213 C214 1.388(11) .
C213 H213 0.9500 .
C214 C215 1.397(11) .
C214 S21 1.761(8) .
C215 C216 1.389(11) .
C215 H215 0.9500 .
S21 O213 1.449(6) .
S21 O212 1.453(6) .
S21 O211 1.461(7) .
O22 C221 1.372(10) .
O22 H22 0.8400 .
C220 C226 1.519(11) .
C220 H22A 0.9900 .
C220 H22B 0.9900 .
C221 C222 1.401(11) .
C221 C226 1.408(11) .
C222 C223 1.393(11) .
C222 C230 1.528(11) .
C223 C224 1.384(11) .
C223 H223 0.9500 .
C224 C225 1.393(11) .
C224 S22 1.771(8) .
C225 C226 1.399(12) .
C225 H225 0.9500 .
S22 O222 1.424(7) .
S22 O221 1.445(7) .
S22 O223 1.452(8) .
O222 Na1 2.335(8) 2_766
O23 C231 1.382(10) .
O23 H23 0.8400 .
C230 C236 1.526(11) .
C230 H23A 0.9900 .
C230 H23B 0.9900 .
C231 C232 1.394(12) .
C231 C236 1.399(12) .
C232 C233 1.386(13) .
C232 C240 1.520(12) .
C233 C234 1.390(13) .
C233 H233 0.9500 .
C234 C235 1.388(12) .
C234 S23 1.763(10) .
C235 C236 1.364(13) .
C235 H235 0.9500 .
S23 O233 1.430(7) .
S23 O235 1.449(8) .
S23 O234 1.506(9) .
S23 O231 1.510(7) .
S23 O232 1.526(7) .
S23 O236 1.533(9) .
O24 C241 1.374(9) .
O24 H24 0.8400 .
C240 C246 1.520(12) .
C240 H24A 0.9900 .
C240 H24B 0.9900 .
C241 C246 1.380(12) .
C241 C242 1.417(11) .
C242 C243 1.393(12) .
C243 C244 1.377(12) .
C243 H243 0.9500 .
C244 C245 1.373(12) .
C244 S24 1.768(8) .
C245 C246 1.404(12) .
C245 H245 0.9500 .
S24 O241 1.429(8) .
S24 O242 1.442(7) .
S24 O243 1.451(8) .
O31 C311 1.373(9) .
O31 H31 0.8400 .
C310 C316 1.517(10) .
C310 C342 1.521(10) .
C310 H31A 0.9900 .
C310 H31B 0.9900 .
C311 C312 1.389(11) .
C311 C316 1.411(11) .
C312 C313 1.404(12) .
C312 C320 1.513(11) .
C313 C314 1.386(12) .
C313 H313 0.9500 .
C314 C315 1.379(10) .
C314 S31 1.778(8) .
C315 C316 1.381(10) .
C315 H315 0.9500 .
S31 O314 1.459(8) .
S31 O312 1.467(7) .
S31 O316 1.487(8) .
S31 O311 1.489(7) .
S31 O315 1.515(8) .
S31 O313 1.526(7) .
O32 C321 1.362(10) .
O32 H32 0.8400 .
C320 C326 1.523(11) .
C320 H32A 0.9900 .
C320 H32B 0.9900 .
C321 C326 1.385(11) .
C321 C322 1.418(11) .
C322 C323 1.386(11) .
C322 C330 1.513(10) .
C323 C324 1.386(11) .
C323 H323 0.9500 .
C324 C325 1.391(12) .
C324 S32 1.752(9) .
C325 C326 1.387(12) .
C325 H325 0.9500 .
S32 O322 1.435(8) .
S32 O323 1.448(8) .
S32 O321 1.455(8) .
O33 C331 1.368(8) .
O33 H33 0.8400 .
C330 C336 1.521(10) .
C330 H33A 0.9900 .
C330 H33B 0.9900 .
C331 C336 1.396(10) .
C331 C332 1.402(10) .
C332 C333 1.386(10) .
C332 C340 1.519(10) .
C333 C334 1.394(10) .
C333 H333 0.9500 .
C334 C335 1.380(10) .
C334 S33 1.774(7) .
C335 C336 1.402(10) .
C335 H335 0.9500 .
S33 O332 1.455(6) .
S33 O331 1.460(5) .
S33 O333 1.465(5) .
O34 C341 1.369(9) .
O34 H34 0.8400 .
C340 C346 1.519(10) .
C340 H34A 0.9900 .
C340 H34B 0.9900 .
C341 C346 1.399(10) .
C341 C342 1.403(10) .
C342 C343 1.376(11) .
C343 C344 1.385(10) .
C343 H343 0.9500 .
C344 C345 1.391(10) .
C344 S34 1.766(7) .
C345 C346 1.385(10) .
C345 H345 0.9500 .
S34 O342 1.450(6) .
S34 O341 1.464(6) .
S34 O343 1.467(6) .
O41 C411 1.374(9) .
O41 H41 0.8400 .
C410 C416 1.520(12) .
C410 C442 1.529(12) .
C410 H41A 0.9900 .
C410 H41B 0.9900 .
C411 C412 1.393(12) .
C411 C416 1.405(12) .
C412 C413 1.392(12) .
C412 C420 1.518(12) .
C413 C414 1.355(12) .
C413 H413 0.9500 .
C414 C415 1.407(13) .
C414 S41 1.780(9) .
C415 C416 1.393(12) .
C415 H415 0.9500 .
S41 O415 1.420(7) .
S41 O411 1.440(7) .
S41 O413 1.460(7) .
S41 O414 1.494(7) .
S41 O412 1.542(7) .
S41 O416 1.557(7) .
O42 C421 1.375(9) .
O42 H42 0.8400 .
C420 C426 1.522(11) .
C420 H42A 0.9900 .
C420 H42B 0.9900 .
C421 C426 1.396(11) .
C421 C422 1.412(10) .
C422 C423 1.388(10) .
C422 C430 1.503(10) .
C423 C424 1.394(11) .
C423 H423 0.9500 .
C424 C425 1.380(11) .
C424 S42 1.771(8) .
C425 C426 1.391(11) .
C425 H425 0.9500 .
S42 O422 1.428(7) .
S42 O423 1.467(7) .
S42 O421 1.476(7) .
O422 Na1 2.380(8) .
O43 C431 1.378(9) .
O43 H43 0.8400 .
C430 C436 1.527(10) .
C430 H43A 0.9900 .
C430 H43B 0.9900 .
C431 C436 1.393(11) .
C431 C432 1.402(11) .
C432 C433 1.398(11) .
C432 C440 1.522(10) .
C433 C434 1.388(11) .
C433 H433 0.9500 .
C434 C435 1.389(11) .
C434 S43 1.762(7) .
C435 C436 1.398(10) .
C435 H435 0.9500 .
S43 O431 1.445(7) .
S43 O433 1.454(6) .
S43 O432 1.461(6) .
O44 C441 1.343(10) .
O44 H44 0.8400 .
C440 C446 1.509(11) .
C440 H44A 0.9900 .
C440 H44B 0.9900 .
C441 C446 1.408(12) .
C441 C442 1.408(12) .
C442 C443 1.378(12) .
C443 C444 1.391(13) .
C443 H443 0.9500 .
C444 C445 1.396(12) .
C444 S44 1.769(9) .
C445 C446 1.388(12) .
C445 H445 0.9500 .
S44 O441 1.424(8) .
S44 O442 1.453(8) .
S44 O443 1.472(6) .
C501 C506 1.379(14) .
C501 C502 1.383(14) .
C501 C510 1.528(13) .
C502 C503 1.387(13) .
C502 C520 1.526(14) .
C503 C504 1.394(12) .
C503 H503 0.9500 .
C504 C505 1.361(12) .
C504 H504 0.9500 .
C505 C506 1.389(13) .
C505 H505 0.9500 .
C506 H506 0.9500 .
C510 N511 1.473(14) .
C510 H51A 0.9900 .
C510 H51B 0.9900 .
N511 C515 1.319(18) .
N511 C512 1.323(13) .
C512 N513 1.337(14) .
C512 H512 0.9500 .
N513 C514 1.327(15) .
N513 C516 1.462(12) .
C514 C515 1.358(17) .
C514 H514 0.9500 .
C515 H515 0.9500 .
C516 H51C 0.9800 .
C516 H51D 0.9800 .
C516 H51E 0.9800 .
C520 N521 1.436(15) .
C520 H52A 0.9900 .
C520 H52B 0.9900 .
N521 C522 1.319(14) .
N521 C525 1.355(14) .
C522 N523 1.322(15) .
C522 H522 0.9500 .
N523 C524 1.341(17) .
N523 C526 1.462(17) .
C524 C525 1.335(18) .
C524 H524 0.9500 .
C525 H525 0.9500 .
C526 H52C 0.9800 .
C526 H52D 0.9800 .
C526 H52E 0.9800 .
C601 C602 1.387(11) .
C601 C606 1.389(11) .
C601 C610 1.528(11) .
C602 C603 1.380(11) .
C602 C620 1.548(11) .
C603 C604 1.384(12) .
C603 H603 0.9500 .
C604 C605 1.381(11) .
C604 H604 0.9500 .
C605 C606 1.377(11) .
C605 H605 0.9500 .
C606 H606 0.9500 .
C610 N611 1.463(10) .
C610 H61A 0.9900 .
C610 H61B 0.9900 .
N611 C612 1.332(10) .
N611 C615 1.363(10) .
C612 N613 1.329(10) .
C612 H612 0.9500 .
N613 C614 1.379(13) .
N613 C616 1.436(13) .
C614 C615 1.324(15) .
C614 H614 0.9500 .
C615 H615 0.9500 .
C616 H61C 0.9800 .
C616 H61D 0.9800 .
C616 H61E 0.9800 .
C620 N621 1.480(10) .
C620 H62A 0.9900 .
C620 H62B 0.9900 .
N621 C622 1.332(10) .
N621 C625 1.370(10) .
C622 N623 1.330(10) .
C622 H622 0.9500 .
N623 C624 1.374(11) .
N623 C626 1.451(11) .
C624 C625 1.356(13) .
C624 H624 0.9500 .
C625 H625 0.9500 .
C626 H62C 0.9800 .
C626 H62D 0.9800 .
C626 H62E 0.9800 .
C701 C706 1.384(12) .
C701 C702 1.396(12) .
C701 C710 1.525(12) .
C702 C703 1.399(14) .
C702 C720 1.539(14) .
C703 C704 1.369(15) .
C703 H703 0.9500 .
C704 C705 1.358(14) .
C704 H704 0.9500 .
C705 C706 1.400(12) .
C705 H705 0.9500 .
C706 H706 0.9500 .
C710 N711 1.462(11) .
C710 H71A 0.9900 .
C710 H71B 0.9900 .
N711 C712 1.329(11) .
N711 C715 1.392(12) .
C712 N713 1.330(10) .
C712 H712 0.9500 .
N713 C714 1.348(12) .
N713 C716 1.476(11) .
C714 C715 1.343(15) .
C714 H714 0.9500 .
C715 H715 0.9500 .
C716 H71C 0.9800 .
C716 H71D 0.9800 .
C716 H71E 0.9800 .
C720 N721 1.499(18) .
C720 H72A 0.9900 .
C720 H72B 0.9900 .
N721 C722 1.380(18) .
N721 C725 1.408(17) .
C722 N723 1.351(17) .
C722 H722 0.9500 .
N723 C724 1.368(19) .
N723 C726 1.58(2) .
C724 C725 1.27(2) .
C724 H724 0.9500 .
C725 H725 0.9500 .
C726 H72C 0.9800 .
C726 H72D 0.9800 .
C726 H72E 0.9800 .
Na1 O01W 2.315(7) .
Na1 O02W 2.345(9) .
Na1 O03W 2.380(10) .
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_4
O11 C111 C112 C113 -179.7(8) .
C116 C111 C112 C113 1.5(14) .
O11 C111 C112 C120 -2.4(13) .
C116 C111 C112 C120 178.8(8) .
C111 C112 C113 C114 1.2(14) .
C120 C112 C113 C114 -176.0(9) .
C112 C113 C114 C115 -4.1(15) .
C112 C113 C114 S11 176.3(7) .
C113 C114 C115 C116 4.3(14) .
S11 C114 C115 C116 -176.1(7) .
O11 C111 C116 C115 179.9(8) .
C112 C111 C116 C115 -1.3(13) .
O11 C111 C116 C110 3.8(13) .
C112 C111 C116 C110 -177.4(9) .
C114 C115 C116 C111 -1.6(13) .
C114 C115 C116 C110 174.6(9) .
C142 C110 C116 C111 90.1(11) .
C142 C110 C116 C115 -85.8(11) .
C113 C114 S11 O116 159.5(11) .
C115 C114 S11 O116 -20.1(11) .
C113 C114 S11 O113 -37.4(10) .
C115 C114 S11 O113 143.0(9) .
C113 C114 S11 O111 97.4(10) .
C115 C114 S11 O111 -82.2(10) .
C113 C114 S11 O114 -74.7(12) .
C115 C114 S11 O114 105.6(12) .
C113 C114 S11 O115 37.8(12) .
C115 C114 S11 O115 -141.8(11) .
C113 C114 S11 O112 -151.9(9) .
C115 C114 S11 O112 28.5(10) .
C113 C112 C120 C126 88.0(11) .
C111 C112 C120 C126 -89.2(10) .
O12 C121 C122 C123 177.5(9) .
C126 C121 C122 C123 0.7(15) .
O12 C121 C122 C130 -6.6(13) .
C126 C121 C122 C130 176.5(9) .
C121 C122 C123 C124 -0.3(15) .
C130 C122 C123 C124 -176.3(9) .
C122 C123 C124 C125 0.1(16) .
C122 C123 C124 S12 179.9(8) .
C123 C124 C125 C126 -0.2(16) .
S12 C124 C125 C126 180.0(8) .
O12 C121 C126 C125 -177.5(9) .
C122 C121 C126 C125 -0.8(15) .
O12 C121 C126 C120 5.8(14) .
C122 C121 C126 C120 -177.5(9) .
C124 C125 C126 C121 0.6(16) .
C124 C125 C126 C120 177.5(10) .
C112 C120 C126 C121 90.0(11) .
C112 C120 C126 C125 -86.7(12) .
C125 C124 S12 O122 5.4(13) .
C123 C124 S12 O122 -174.4(11) .
C125 C124 S12 O121 -118.4(12) .
C123 C124 S12 O121 61.8(12) .
C125 C124 S12 O123 122.9(11) .
C123 C124 S12 O123 -56.9(12) .
C125 C124 S12 O124 -95.0(17) .
C123 C124 S12 O124 85.1(17) .
C125 C124 S12 O126 145.9(18) .
C123 C124 S12 O126 -33.9(18) .
C125 C124 S12 O125 27.8(17) .
C123 C124 S12 O125 -152.0(17) .
C121 C122 C130 C136 -88.4(11) .
C123 C122 C130 C136 87.4(11) .
O13 C131 C132 C133 -178.5(7) .
C136 C131 C132 C133 1.9(12) .
O13 C131 C132 C140 -4.9(11) .
C136 C131 C132 C140 175.5(7) .
C131 C132 C133 C134 -1.7(12) .
C140 C132 C133 C134 -175.4(7) .
C132 C133 C134 C135 0.7(12) .
C132 C133 C134 S13 171.8(6) .
C133 C134 C135 C136 0.2(12) .
S13 C134 C135 C136 -170.8(6) .
O13 C131 C136 C135 179.4(7) .
C132 C131 C136 C135 -1.0(12) .
O13 C131 C136 C130 2.5(12) .
C132 C131 C136 C130 -177.9(8) .
C134 C135 C136 C131 0.0(12) .
C134 C135 C136 C130 176.9(8) .
C122 C130 C136 C131 88.0(10) .
C122 C130 C136 C135 -88.8(10) .
C135 C134 S13 O133 99.4(9) .
C133 C134 S13 O133 -71.6(8) .
C135 C134 S13 O135 -39.8(10) .
C133 C134 S13 O135 149.2(9) .
C135 C134 S13 O134 -171.1(9) .
C133 C134 S13 O134 17.9(9) .
C135 C134 S13 O132 -25.6(9) .
C133 C134 S13 O132 163.5(8) .
C135 C134 S13 O131 -137.5(8) .
C133 C134 S13 O131 51.6(8) .
C135 C134 S13 O136 75.5(9) .
C133 C134 S13 O136 -95.5(9) .
C133 C132 C140 C146 86.5(10) .
C131 C132 C140 C146 -87.0(10) .
C146 C141 C142 C143 0.6(13) .
O14 C141 C142 C143 -179.9(8) .
C146 C141 C142 C110 174.1(9) .
O14 C141 C142 C110 -6.4(13) .
C116 C110 C142 C141 -92.2(11) .
C116 C110 C142 C143 81.1(12) .
C141 C142 C143 C144 1.3(14) .
C110 C142 C143 C144 -172.3(9) .
C142 C143 C144 C145 -2.0(13) .
C142 C143 C144 S14 178.0(7) .
C143 C144 C145 C146 0.8(12) .
S14 C144 C145 C146 -179.2(6) .
O14 C141 C146 C145 178.8(7) .
C142 C141 C146 C145 -1.8(13) .
O14 C141 C146 C140 3.3(13) .
C142 C141 C146 C140 -177.3(8) .
C144 C145 C146 C141 1.1(12) .
C144 C145 C146 C140 176.8(7) .
C132 C140 C146 C141 94.3(10) .
C132 C140 C146 C145 -81.2(10) .
C143 C144 S14 O142 -168.0(8) .
C145 C144 S14 O142 12.0(9) .
C143 C144 S14 O141 71.8(9) .
C145 C144 S14 O141 -108.2(8) .
C143 C144 S14 O143 -46.2(8) .
C145 C144 S14 O143 133.8(7) .
O21 C211 C212 C213 -177.7(7) .
C216 C211 C212 C213 3.7(11) .
O21 C211 C212 C220 7.8(12) .
C216 C211 C212 C220 -170.8(7) .
C211 C212 C213 C214 -1.9(11) .
C220 C212 C213 C214 173.0(7) .
C212 C213 C214 C215 -0.8(11) .
C212 C213 C214 S21 -179.3(6) .
C213 C214 C215 C216 1.8(11) .
S21 C214 C215 C216 -179.6(6) .
C214 C215 C216 C211 -0.1(11) .
C214 C215 C216 C210 -176.6(7) .
C212 C211 C216 C215 -2.7(11) .
O21 C211 C216 C215 178.6(6) .
C212 C211 C216 C210 173.7(7) .
O21 C211 C216 C210 -5.0(10) .
C242 C210 C216 C215 86.0(9) .
C242 C210 C216 C211 -90.4(9) .
C213 C214 S21 O213 5.4(7) .
C215 C214 S21 O213 -173.2(6) .
C213 C214 S21 O212 127.2(6) .
C215 C214 S21 O212 -51.3(7) .
C213 C214 S21 O211 -113.5(7) .
C215 C214 S21 O211 68.0(7) .
C211 C212 C220 C226 94.4(9) .
C213 C212 C220 C226 -80.2(8) .
O22 C221 C222 C223 -176.1(7) .
C226 C221 C222 C223 0.2(11) .
O22 C221 C222 C230 3.6(11) .
C226 C221 C222 C230 179.9(7) .
C221 C222 C223 C224 1.4(11) .
C230 C222 C223 C224 -178.3(7) .
C222 C223 C224 C225 -1.6(11) .
C222 C223 C224 S22 -179.6(6) .
C223 C224 C225 C226 0.2(11) .
S22 C224 C225 C226 178.1(6) .
C224 C225 C226 C221 1.3(11) .
C224 C225 C226 C220 -176.0(7) .
O22 C221 C226 C225 175.0(7) .
C222 C221 C226 C225 -1.5(11) .
O22 C221 C226 C220 -7.7(10) .
C222 C221 C226 C220 175.9(7) .
C212 C220 C226 C225 86.1(9) .
C212 C220 C226 C221 -91.1(8) .
C223 C224 S22 O222 179.0(6) .
C225 C224 S22 O222 1.1(8) .
C223 C224 S22 O221 -57.3(8) .
C225 C224 S22 O221 124.8(7) .
C223 C224 S22 O223 59.9(8) .
C225 C224 S22 O223 -118.1(8) .
O221 S22 O222 Na1 -58.0(10) 2_766
O223 S22 O222 Na1 176.7(8) 2_766
C224 S22 O222 Na1 61.2(9) 2_766
C223 C222 C230 C236 -88.3(9) .
C221 C222 C230 C236 92.0(9) .
O23 C231 C232 C233 -178.5(8) .
C236 C231 C232 C233 0.1(12) .
O23 C231 C232 C240 4.0(11) .
C236 C231 C232 C240 -177.3(7) .
C231 C232 C233 C234 0.4(14) .
C240 C232 C233 C234 177.9(8) .
C232 C233 C234 C235 -1.6(15) .
C232 C233 C234 S23 -175.1(7) .
C233 C234 C235 C236 2.2(15) .
S23 C234 C235 C236 175.8(7) .
C234 C235 C236 C231 -1.7(13) .
C234 C235 C236 C230 179.0(8) .
O23 C231 C236 C235 179.2(7) .
C232 C231 C236 C235 0.5(12) .
O23 C231 C236 C230 -1.5(11) .
C232 C231 C236 C230 179.8(7) .
C222 C230 C236 C235 94.8(10) .
C222 C230 C236 C231 -84.4(9) .
C235 C234 S23 O233 -70.2(10) .
C233 C234 S23 O233 103.3(10) .
C235 C234 S23 O235 103.7(13) .
C233 C234 S23 O235 -82.7(13) .
C235 C234 S23 O234 -24.9(13) .
C233 C234 S23 O234 148.7(12) .
C235 C234 S23 O231 158.8(9) .
C233 C234 S23 O231 -27.6(10) .
C235 C234 S23 O232 50.9(10) .
C233 C234 S23 O232 -135.5(9) .
C235 C234 S23 O236 -135.3(12) .
C233 C234 S23 O236 38.3(13) .
C233 C232 C240 C246 -91.8(10) .
C231 C232 C240 C246 85.6(9) .
O24 C241 C242 C243 179.4(6) .
C246 C241 C242 C243 -1.9(11) .
O24 C241 C242 C210 0.8(11) .
C246 C241 C242 C210 179.5(7) .
C216 C210 C242 C243 -89.2(9) .
C216 C210 C242 C241 89.4(9) .
C241 C242 C243 C244 1.1(11) .
C210 C242 C243 C244 179.8(7) .
C242 C243 C244 C245 0.7(12) .
C242 C243 C244 S24 -176.9(6) .
C243 C244 C245 C246 -1.7(12) .
S24 C244 C245 C246 175.9(6) .
O24 C241 C246 C245 179.6(7) .
C242 C241 C246 C245 0.9(11) .
O24 C241 C246 C240 -4.0(11) .
C242 C241 C246 C240 177.3(7) .
C244 C245 C246 C241 0.9(11) .
C244 C245 C246 C240 -175.6(7) .
C232 C240 C246 C241 -92.1(9) .
C232 C240 C246 C245 84.3(9) .
C245 C244 S24 O241 138.2(7) .
C243 C244 S24 O241 -44.2(8) .
C245 C244 S24 O242 18.9(8) .
C243 C244 S24 O242 -163.4(6) .
C245 C244 S24 O243 -98.7(8) .
C243 C244 S24 O243 79.0(8) .
O31 C311 C312 C313 178.4(6) .
C316 C311 C312 C313 -0.5(10) .
O31 C311 C312 C320 -4.6(11) .
C316 C311 C312 C320 176.5(7) .
C311 C312 C313 C314 0.3(11) .
C320 C312 C313 C314 -176.8(7) .
C312 C313 C314 C315 -0.5(11) .
C312 C313 C314 S31 177.0(6) .
C313 C314 C315 C316 0.8(11) .
S31 C314 C315 C316 -176.6(5) .
C314 C315 C316 C311 -1.0(10) .
C314 C315 C316 C310 177.7(6) .
O31 C311 C316 C315 -178.1(6) .
C312 C311 C316 C315 0.8(10) .
O31 C311 C316 C310 3.2(9) .
C312 C311 C316 C310 -177.8(6) .
C342 C310 C316 C315 -80.6(8) .
C342 C310 C316 C311 98.1(8) .
C315 C314 S31 O314 -59.1(10) .
C313 C314 S31 O314 123.4(10) .
C315 C314 S31 O312 103.7(8) .
C313 C314 S31 O312 -73.8(9) .
C315 C314 S31 O316 175.7(8) .
C313 C314 S31 O316 -1.8(9) .
C315 C314 S31 O311 -26.4(9) .
C313 C314 S31 O311 156.1(8) .
C315 C314 S31 O315 60.8(9) .
C313 C314 S31 O315 -116.7(9) .
C315 C314 S31 O313 -141.6(7) .
C313 C314 S31 O313 40.9(8) .
O316 S31 O314 Gd3 -25(2) .
O315 S31 O314 Gd3 101.3(18) .
C314 S31 O314 Gd3 -143.6(15) .
C311 C312 C320 C326 -98.9(9) .
C313 C312 C320 C326 78.0(9) .
O32 C321 C322 C323 179.3(6) .
C326 C321 C322 C323 -1.8(10) .
O32 C321 C322 C330 -3.4(10) .
C326 C321 C322 C330 175.5(6) .
C321 C322 C323 C324 -0.1(10) .
C330 C322 C323 C324 -177.4(7) .
C322 C323 C324 C325 1.6(11) .
C322 C323 C324 S32 -173.1(6) .
C323 C324 C325 C326 -1.2(11) .
S32 C324 C325 C326 173.5(6) .
O32 C321 C326 C325 -178.9(6) .
C322 C321 C326 C325 2.1(11) .
O32 C321 C326 C320 3.2(10) .
C322 C321 C326 C320 -175.8(7) .
C324 C325 C326 C321 -0.6(11) .
C324 C325 C326 C320 177.3(7) .
C312 C320 C326 C321 84.1(9) .
C312 C320 C326 C325 -93.8(8) .
C323 C324 S32 O322 -58.1(7) .
C325 C324 S32 O322 127.1(7) .
C323 C324 S32 O323 63.1(7) .
C325 C324 S32 O323 -111.7(7) .
C323 C324 S32 O321 -179.4(7) .
C325 C324 S32 O321 5.8(8) .
O322 S32 O321 Gd5 -14.0(11) .
O323 S32 O321 Gd5 -143.8(9) .
C324 S32 O321 Gd5 102.9(9) .
C323 C322 C330 C336 93.9(8) .
C321 C322 C330 C336 -83.3(8) .
O33 C331 C332 C333 177.5(6) .
C336 C331 C332 C333 -0.2(10) .
O33 C331 C332 C340 -3.3(10) .
C336 C331 C332 C340 179.0(6) .
C331 C332 C333 C334 -1.2(10) .
C340 C332 C333 C334 179.6(6) .
C332 C333 C334 C335 0.7(10) .
C332 C333 C334 S33 177.4(5) .
C333 C334 C335 C336 1.2(10) .
S33 C334 C335 C336 -175.5(5) .
O33 C331 C336 C335 -175.8(6) .
C332 C331 C336 C335 2.0(10) .
O33 C331 C336 C330 8.5(10) .
C332 C331 C336 C330 -173.7(6) .
C334 C335 C336 C331 -2.5(10) .
C334 C335 C336 C330 173.3(6) .
C322 C330 C336 C331 98.2(8) .
C322 C330 C336 C335 -77.5(8) .
C335 C334 S33 O332 -44.7(6) .
C333 C334 S33 O332 138.6(6) .
C335 C334 S33 O331 -166.0(5) .
C333 C334 S33 O331 17.3(6) .
C335 C334 S33 O333 74.3(6) .
C333 C334 S33 O333 -102.4(6) .
C333 C332 C340 C346 76.2(8) .
C331 C332 C340 C346 -102.9(8) .
O34 C341 C342 C343 179.1(6) .
C346 C341 C342 C343 -0.7(10) .
O34 C341 C342 C310 -1.1(10) .
C346 C341 C342 C310 179.0(6) .
C316 C310 C342 C343 105.4(7) .
C316 C310 C342 C341 -74.4(8) .
C341 C342 C343 C344 -1.7(10) .
C310 C342 C343 C344 178.5(6) .
C342 C343 C344 C345 3.2(10) .
C342 C343 C344 S34 -176.2(5) .
C343 C344 C345 C346 -2.2(10) .
S34 C344 C345 C346 177.1(5) .
C344 C345 C346 C341 -0.1(10) .
C344 C345 C346 C340 -179.6(6) .
O34 C341 C346 C345 -178.3(6) .
C342 C341 C346 C345 1.6(10) .
O34 C341 C346 C340 1.3(9) .
C342 C341 C346 C340 -178.9(6) .
C332 C340 C346 C345 -106.2(7) .
C332 C340 C346 C341 74.2(8) .
C343 C344 S34 O342 -74.6(6) .
C345 C344 S34 O342 106.0(6) .
C343 C344 S34 O341 164.0(5) .
C345 C344 S34 O341 -15.4(7) .
C343 C344 S34 O343 44.7(7) .
C345 C344 S34 O343 -134.7(6) .
O41 C411 C412 C413 177.2(7) .
C416 C411 C412 C413 -2.5(12) .
O41 C411 C412 C420 -5.6(12) .
C416 C411 C412 C420 174.7(7) .
C411 C412 C413 C414 2.0(12) .
C420 C412 C413 C414 -175.4(7) .
C412 C413 C414 C415 -0.7(12) .
C412 C413 C414 S41 -179.5(6) .
C413 C414 C415 C416 -0.1(12) .
S41 C414 C415 C416 178.6(6) .
C414 C415 C416 C411 -0.4(11) .
C414 C415 C416 C410 -179.5(7) .
O41 C411 C416 C415 -178.0(7) .
C412 C411 C416 C415 1.7(11) .
O41 C411 C416 C410 1.1(11) .
C412 C411 C416 C410 -179.2(7) .
C442 C410 C416 C415 -81.3(10) .
C442 C410 C416 C411 99.6(9) .
C413 C414 S41 O415 -69.0(9) .
C415 C414 S41 O415 112.3(9) .
C413 C414 S41 O411 130.4(8) .
C415 C414 S41 O411 -48.4(9) .
C413 C414 S41 O413 0.2(8) .
C415 C414 S41 O413 -178.5(7) .
C413 C414 S41 O414 159.5(8) .
C415 C414 S41 O414 -19.2(9) .
C413 C414 S41 O412 -115.1(7) .
C415 C414 S41 O412 66.1(8) .
C413 C414 S41 O416 50.8(8) .
C415 C414 S41 O416 -127.9(8) .
O413 S41 O411 Gd4 -98.6(14) .
O412 S41 O411 Gd4 27.6(15) .
C414 S41 O411 Gd4 138.6(12) .
O415 S41 O414 Gd6 124.3(15) .
O416 S41 O414 Gd6 -4.8(17) .
C414 S41 O414 Gd6 -112.1(15) .
C413 C412 C420 C426 77.2(9) .
C411 C412 C420 C426 -100.0(9) .
O42 C421 C422 C423 -178.1(6) .
C426 C421 C422 C423 2.0(10) .
O42 C421 C422 C430 -1.7(10) .
C426 C421 C422 C430 178.4(7) .
C421 C422 C423 C424 -1.0(10) .
C430 C422 C423 C424 -177.4(6) .
C422 C423 C424 C425 -0.8(11) .
C422 C423 C424 S42 176.4(5) .
C423 C424 C425 C426 1.5(11) .
S42 C424 C425 C426 -175.6(6) .
C424 C425 C426 C421 -0.5(11) .
C424 C425 C426 C420 174.3(7) .
O42 C421 C426 C425 178.8(6) .
C422 C421 C426 C425 -1.3(11) .
O42 C421 C426 C420 4.1(10) .
C422 C421 C426 C420 -176.0(7) .
C412 C420 C426 C425 -91.4(9) .
C412 C420 C426 C421 83.2(8) .
C425 C424 S42 O422 122.3(7) .
C423 C424 S42 O422 -54.9(7) .
C425 C424 S42 O423 -115.9(7) .
C423 C424 S42 O423 66.9(7) .
C425 C424 S42 O421 1.1(7) .
C423 C424 S42 O421 -176.1(6) .
O423 S42 O422 Na1 -18.0(8) .
O421 S42 O422 Na1 -142.7(7) .
C424 S42 O422 Na1 100.5(7) .
C423 C422 C430 C436 94.2(8) .
C421 C422 C430 C436 -82.1(8) .
O43 C431 C432 C433 178.1(6) .
C436 C431 C432 C433 -1.1(11) .
O43 C431 C432 C440 -3.0(11) .
C436 C431 C432 C440 177.7(7) .
C431 C432 C433 C434 0.5(11) .
C440 C432 C433 C434 -178.5(7) .
C432 C433 C434 C435 -0.1(11) .
C432 C433 C434 S43 176.1(6) .
C433 C434 C435 C436 0.4(11) .
S43 C434 C435 C436 -175.7(5) .
O43 C431 C436 C435 -177.9(6) .
C432 C431 C436 C435 1.4(11) .
O43 C431 C436 C430 6.5(10) .
C432 C431 C436 C430 -174.2(7) .
C434 C435 C436 C431 -1.0(10) .
C434 C435 C436 C430 174.8(6) .
C422 C430 C436 C431 98.4(8) .
C422 C430 C436 C435 -77.2(8) .
C433 C434 S43 O431 17.7(7) .
C435 C434 S43 O431 -166.1(6) .
C433 C434 S43 O433 -103.4(6) .
C435 C434 S43 O433 72.7(7) .
C433 C434 S43 O432 138.3(6) .
C435 C434 S43 O432 -45.6(7) .
C433 C432 C440 C446 73.9(9) .
C431 C432 C440 C446 -105.0(8) .
O44 C441 C442 C443 177.9(7) .
C446 C441 C442 C443 -0.4(12) .
O44 C441 C442 C410 -0.7(12) .
C446 C441 C442 C410 -179.0(7) .
C416 C410 C442 C443 109.7(9) .
C416 C410 C442 C441 -71.7(10) .
C441 C442 C443 C444 -0.8(12) .
C410 C442 C443 C444 177.8(7) .
C442 C443 C444 C445 1.0(12) .
C442 C443 C444 S44 179.4(6) .
C443 C444 C445 C446 0.0(12) .
S44 C444 C445 C446 -178.3(6) .
C444 C445 C446 C441 -1.2(12) .
C444 C445 C446 C440 178.7(7) .
O44 C441 C446 C445 -177.0(7) .
C442 C441 C446 C445 1.3(12) .
O44 C441 C446 C440 3.1(11) .
C442 C441 C446 C440 -178.5(7) .
C432 C440 C446 C445 -107.7(9) .
C432 C440 C446 C441 72.1(9) .
C443 C444 S44 O441 169.9(7) .
C445 C444 S44 O441 -11.7(8) .
C443 C444 S44 O442 -68.4(8) .
C445 C444 S44 O442 110.0(8) .
C443 C444 S44 O443 49.7(8) .
C445 C444 S44 O443 -131.9(7) .
C506 C501 C502 C503 -0.5(17) .
C510 C501 C502 C503 -178.3(11) .
C506 C501 C502 C520 176.7(12) .
C510 C501 C502 C520 -1.0(18) .
C501 C502 C503 C504 0.3(17) .
C520 C502 C503 C504 -176.9(11) .
C502 C503 C504 C505 -0.3(15) .
C503 C504 C505 C506 0.4(14) .
C502 C501 C506 C505 0.7(17) .
C510 C501 C506 C505 178.5(10) .
C504 C505 C506 C501 -0.6(16) .
C506 C501 C510 N511 110.7(12) .
C502 C501 C510 N511 -71.6(16) .
C501 C510 N511 C515 -44.1(17) .
C501 C510 N511 C512 138.6(11) .
C515 N511 C512 N513 -0.9(12) .
C510 N511 C512 N513 176.7(10) .
N511 C512 N513 C514 1.1(12) .
N511 C512 N513 C516 177.3(9) .
C512 N513 C514 C515 -0.8(13) .
C516 N513 C514 C515 -176.9(11) .
C512 N511 C515 C514 0.4(15) .
C510 N511 C515 C514 -177.2(11) .
N513 C514 C515 N511 0.2(15) .
C501 C502 C520 N521 154.6(12) .
C503 C502 C520 N521 -28(2) .
C502 C520 N521 C522 -76.2(16) .
C502 C520 N521 C525 104.0(15) .
C525 N521 C522 N523 0.3(12) .
C520 N521 C522 N523 -179.5(9) .
N521 C522 N523 C524 0.1(13) .
N521 C522 N523 C526 -177.0(12) .
C522 N523 C524 C525 -0.4(15) .
C526 N523 C524 C525 176.7(13) .
N523 C524 C525 N521 0.6(15) .
C522 N521 C525 C524 -0.5(13) .
C520 N521 C525 C524 179.2(10) .
C606 C601 C602 C603 -0.7(11) .
C610 C601 C602 C603 -177.0(7) .
C606 C601 C602 C620 -179.4(7) .
C610 C601 C602 C620 4.4(11) .
C601 C602 C603 C604 0.2(11) .
C620 C602 C603 C604 178.9(7) .
C602 C603 C604 C605 0.1(11) .
C603 C604 C605 C606 0.2(11) .
C604 C605 C606 C601 -0.7(11) .
C602 C601 C606 C605 1.0(11) .
C610 C601 C606 C605 177.3(7) .
C602 C601 C610 N611 -160.5(7) .
C606 C601 C610 N611 23.3(10) .
C601 C610 N611 C612 -99.4(9) .
C601 C610 N611 C615 77.9(10) .
C615 N611 C612 N613 -0.7(9) .
C610 N611 C612 N613 177.0(7) .
N611 C612 N613 C614 0.5(9) .
N611 C612 N613 C616 -179.6(7) .
C612 N613 C614 C615 0.0(10) .
C616 N613 C614 C615 -180.0(8) .
N613 C614 C615 N611 -0.4(10) .
C612 N611 C615 C614 0.7(10) .
C610 N611 C615 C614 -177.0(8) .
C603 C602 C620 N621 -75.2(8) .
C601 C602 C620 N621 103.5(8) .
C602 C620 N621 C622 98.1(8) .
C602 C620 N621 C625 -82.0(9) .
C625 N621 C622 N623 0.4(9) .
C620 N621 C622 N623 -179.7(6) .
N621 C622 N623 C624 -0.4(9) .
N621 C622 N623 C626 -179.5(7) .
C622 N623 C624 C625 0.2(9) .
C626 N623 C624 C625 179.2(8) .
N623 C624 C625 N621 0.1(9) .
C622 N621 C625 C624 -0.3(9) .
C620 N621 C625 C624 179.8(7) .
C706 C701 C702 C703 3.0(13) .
C710 C701 C702 C703 -178.8(9) .
C706 C701 C702 C720 -176.2(9) .
C710 C701 C702 C720 2.0(14) .
C701 C702 C703 C704 -2.0(15) .
C720 C702 C703 C704 177.2(10) .
C702 C703 C704 C705 -0.6(15) .
C703 C704 C705 C706 2.1(14) .
C702 C701 C706 C705 -1.6(13) .
C710 C701 C706 C705 -179.8(8) .
C704 C705 C706 C701 -1.0(13) .
C706 C701 C710 N711 -18.3(12) .
C702 C701 C710 N711 163.5(8) .
C701 C710 N711 C712 -79.5(11) .
C701 C710 N711 C715 98.9(10) .
C715 N711 C712 N713 0.4(9) .
C710 N711 C712 N713 179.0(7) .
N711 C712 N713 C714 -0.2(9) .
N711 C712 N713 C716 -178.8(7) .
C712 N713 C714 C715 -0.1(10) .
C716 N713 C714 C715 178.5(8) .
N713 C714 C715 N711 0.3(11) .
C712 N711 C715 C714 -0.4(10) .
C710 N711 C715 C714 -179.1(8) .
C701 C702 C720 N721 85.1(12) .
C703 C702 C720 N721 -94.1(11) .
C702 C720 N721 C722 -97.3(12) .
C702 C720 N721 C725 79.8(13) .
C725 N721 C722 N723 -0.3(13) .
C720 N721 C722 N723 177.4(10) .
N721 C722 N723 C724 -0.4(14) .
N721 C722 N723 C726 -176.0(11) .
C722 N723 C724 C725 1.1(17) .
C726 N723 C724 C725 176.0(14) .
N723 C724 C725 N721 -1.3(17) .
C722 N721 C725 C724 1.0(14) .
C720 N721 C725 C724 -176.6(11) .
