#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:48:23 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257434 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/48/7234856.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_7234856
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_sum            'C576 H812 Cl Gd10 N24 Na O358 P6 S48'
_chemical_formula_weight         17156.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 104.433(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.4311(3)
_cell_length_b                   36.5505(4)
_cell_length_c                   43.3752(8)
_cell_measurement_reflns_used    42002
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.409
_cell_measurement_theta_min      2.120
_cell_volume                     34439.6(9)
_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 0.993
_diffrn_measured_fraction_theta_max 0.990
_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      -0.0159254
_diffrn_orient_matrix_UB_12      0.0407786
_diffrn_orient_matrix_UB_13      0.0020785
_diffrn_orient_matrix_UB_21      0.0425212
_diffrn_orient_matrix_UB_22      0.0018018
_diffrn_orient_matrix_UB_23      0.0338812
_diffrn_orient_matrix_UB_31      0.0544553
_diffrn_orient_matrix_UB_32      0.0105039
_diffrn_orient_matrix_UB_33      -0.0139199
_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  0.0675
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            285014
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.848
_diffrn_reflns_theta_min         2.103
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.621
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.4275
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_description       plate
_exptl_crystal_F_000             17652
_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.129
_refine_diff_density_max         4.276
_refine_diff_density_min         -4.863
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4969
_refine_ls_number_reflns         61897
_refine_ls_number_restraints     683
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0975
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1700P)²+170.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2571
_refine_ls_wR_factor_ref         0.2824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                45935
_reflns_number_total             61897
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01410a2.cif
_cod_data_source_block           170803P
_cod_depositor_comments
;Adding full bibliography for 7234849--7234857.cif.

 Adding full bibliography for 7234849--7234857.cif.
;
_cod_database_code               7234856
_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   0.141
_shelx_estimated_absorpt_t_max   0.403
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.51173(2) 0.76439(2) 0.29771(2) 0.03232(12) Uani 1 1 d D . . . .
O11W O 0.4855(3) 0.80015(18) 0.33988(18) 0.0516(16) Uani 1 1 d D . . . .
H11Y H 0.474(4) 0.8210(12) 0.3320(19) 0.077 Uiso 1 1 d D U . . .
H11Z H 0.455(3) 0.7893(16) 0.345(2) 0.077 Uiso 1 1 d D U . . .
O12W O 0.5704(3) 0.74470(17) 0.34957(13) 0.0399(13) Uani 1 1 d D . . . .
H12Y H 0.565(3) 0.752(2) 0.3672(2) 0.060 Uiso 1 1 d D U . . .
H12Z H 0.598(3) 0.728(2) 0.3530(4) 0.060 Uiso 1 1 d D U . . .
O13W O 0.5721(3) 0.71095(16) 0.29354(14) 0.0388(13) Uani 1 1 d D . . . .
H13Y H 0.571(3) 0.701(2) 0.2756(6) 0.058 Uiso 1 1 d D U . . .
H13Z H 0.6074(19) 0.708(2) 0.3061(13) 0.058 Uiso 1 1 d D U . . .
O14W O 0.4510(3) 0.73285(18) 0.25239(15) 0.0459(15) Uani 1 1 d D . . . .
H14Y H 0.421(3) 0.719(2) 0.2525(7) 0.069 Uiso 1 1 d D U . . .
H14Z H 0.458(3) 0.733(3) 0.2339(7) 0.069 Uiso 1 1 d D U . . .
O15W O 0.5539(3) 0.77492(16) 0.25126(14) 0.0426(14) Uani 1 1 d D . . . .
H15Y H 0.542(4) 0.7568(11) 0.2391(12) 0.064 Uiso 1 1 d D U . . .
H15Z H 0.536(4) 0.7942(12) 0.2426(14) 0.064 Uiso 1 1 d D U . . .
O16W O 0.5924(3) 0.80842(17) 0.31126(15) 0.0458(14) Uani 1 1 d D . . . .
H16Y H 0.595(3) 0.8278(15) 0.3009(15) 0.069 Uiso 1 1 d D U . . .
H16Z H 0.623(3) 0.8072(16) 0.3273(15) 0.069 Uiso 1 1 d D U . . .
Gd2 Gd 0.84789(2) 0.76588(2) 0.62973(2) 0.03363(12) Uani 1 1 d D . . . .
O21W O 0.8185(3) 0.79898(16) 0.67190(16) 0.0433(14) Uani 1 1 d D . . . .
H21Y H 0.786(2) 0.7914(14) 0.676(2) 0.065 Uiso 1 1 d D U . . .
H21Z H 0.816(4) 0.8221(4) 0.669(2) 0.065 Uiso 1 1 d D U . . .
O22W O 0.9070(4) 0.7456(2) 0.68063(16) 0.069(2) Uani 1 1 d D . . . .
H22Y H 0.943(3) 0.736(3) 0.6838(7) 0.104 Uiso 1 1 d D U . . .
H22Z H 0.901(4) 0.753(3) 0.6982(4) 0.104 Uiso 1 1 d D U . . .
O23W O 0.9071(3) 0.71290(15) 0.62457(14) 0.0381(12) Uani 1 1 d D . . . .
H23Y H 0.935(3) 0.704(2) 0.6397(5) 0.057 Uiso 1 1 d D U . . .
H23Z H 0.912(4) 0.705(2) 0.6069(3) 0.057 Uiso 1 1 d D U . . .
O24W O 0.7878(3) 0.73610(15) 0.58222(14) 0.0379(12) Uani 1 1 d D . . . .
H24Y H 0.807(2) 0.727(2) 0.5697(15) 0.057 Uiso 1 1 d D U . . .
H24Z H 0.760(3) 0.7214(17) 0.5845(13) 0.057 Uiso 1 1 d D U . . .
O25W O 0.8911(3) 0.77884(16) 0.58356(16) 0.0467(15) Uani 1 1 d D . . . .
H25Y H 0.886(4) 0.7637(19) 0.5683(15) 0.070 Uiso 1 1 d D U . . .
H25Z H 0.926(2) 0.789(3) 0.5864(12) 0.070 Uiso 1 1 d D U . . .
O26W O 0.9279(3) 0.80936(19) 0.64448(15) 0.0491(15) Uani 1 1 d D . . . .
H26Y H 0.933(3) 0.8279(17) 0.6335(12) 0.074 Uiso 1 1 d D U . . .
H26Z H 0.954(3) 0.8099(19) 0.6623(11) 0.074 Uiso 1 1 d D U . . .
Gd3 Gd 0.80497(2) 0.71236(2) 0.94604(2) 0.04059(14) Uani 1 1 d D . . . .
O31W O 0.8324(3) 0.73601(16) 0.90075(16) 0.0485(15) Uani 1 1 d D . . . .
H31Y H 0.819(5) 0.7563(14) 0.8922(13) 0.073 Uiso 1 1 d D U . . .
H31Z H 0.843(5) 0.7225(9) 0.8871(12) 0.073 Uiso 1 1 d D U . . .
O32W O 0.7130(3) 0.73315(15) 0.90627(15) 0.0399(13) Uani 1 1 d D . . . .
H32Y H 0.7067(19) 0.7551(7) 0.900(2) 0.060 Uiso 1 1 d D U . . .
H32Z H 0.6792(14) 0.7215(12) 0.901(2) 0.060 Uiso 1 1 d D U . . .
O33W O 0.7798(3) 0.76877(16) 0.96680(15) 0.0405(13) Uani 1 1 d D . . . .
H33Y H 0.795(3) 0.7701(10) 0.9868(4) 0.061 Uiso 1 1 d D U . . .
H33Z H 0.7410(4) 0.7720(11) 0.9626(17) 0.061 Uiso 1 1 d D U . . .
O34W O 0.9025(3) 0.74152(19) 0.9706(2) 0.0606(19) Uani 1 1 d D . . . .
H34Y H 0.9231(19) 0.7266(12) 0.9842(16) 0.091 Uiso 1 1 d D U . . .
H34Z H 0.921(2) 0.745(2) 0.9560(5) 0.091 Uiso 1 1 d D U . . .
O35W O 0.8848(3) 0.67157(19) 0.9384(2) 0.074(2) Uani 1 1 d D . . . .
H35Y H 0.891(3) 0.6556(17) 0.9531(15) 0.110 Uiso 1 1 d D U . . .
H35Z H 0.9174(14) 0.6840(6) 0.940(3) 0.110 Uiso 1 1 d D U . . .
O36W O 0.7574(3) 0.65812(16) 0.92167(17) 0.0486(15) Uani 1 1 d D . . . .
H36Y H 0.776(3) 0.6449(12) 0.911(2) 0.073 Uiso 1 1 d D U . . .
H36Z H 0.738(4) 0.6445(11) 0.9318(16) 0.073 Uiso 1 1 d D U . . .
O37W O 0.7171(3) 0.69674(15) 0.96691(14) 0.0402(13) Uani 1 1 d D . . . .
H37Y H 0.7313(7) 0.692(2) 0.9865(5) 0.060 Uiso 1 1 d D U . . .
H37Z H 0.6948(19) 0.7158(7) 0.9652(17) 0.060 Uiso 1 1 d D U . . .
O38W O 0.8381(3) 0.6861(2) 0.9963(2) 0.076(3) Uani 1 1 d D . . . .
H38Y H 0.818(3) 0.6673(18) 0.9995(10) 0.115 Uiso 1 1 d D U . . .
H38Z H 0.8765(8) 0.682(3) 1.0026(12) 0.115 Uiso 1 1 d D U . . .
Gd4 Gd 0.14013(5) 0.71837(3) 0.33137(2) 0.0988(4) Uani 1 1 d D . . . .
O41W O 0.0535(3) 0.7405(2) 0.3479(2) 0.073(2) Uani 1 1 d D . . . .
H41Y H 0.058(2) 0.7628(8) 0.354(2) 0.110 Uiso 1 1 d D U . . .
H41Z H 0.047(3) 0.7277(17) 0.3631(17) 0.110 Uiso 1 1 d D U . . .
O42W O 0.1645(3) 0.70759(15) 0.38492(10) 0.0433(14) Uani 1 1 d D U . . .
H42Y H 0.1990(17) 0.715(2) 0.3962(4) 0.065 Uiso 1 1 d D U . . .
H42Z H 0.156(3) 0.6868(9) 0.3917(4) 0.065 Uiso 1 1 d D U . . .
O43W O 0.2365(4) 0.6875(3) 0.3456(3) 0.127(4) Uani 1 1 d D U . . .
H43Y H 0.257(3) 0.692(3) 0.332(2) 0.190 Uiso 1 1 d D U . . .
H43Z H 0.2313(8) 0.6645(6) 0.347(4) 0.190 Uiso 1 1 d D U . . .
O44W O 0.1386(8) 0.6832(4) 0.2854(2) 0.166(6) Uani 1 1 d D U . . .
H44Y H 0.150(7) 0.6956(15) 0.2712(15) 0.249 Uiso 1 1 d D U . . .
H44Z H 0.103(2) 0.674(4) 0.277(2) 0.249 Uiso 1 1 d D U . . .
O45W O 0.0782(4) 0.7510(2) 0.28763(16) 0.078(2) Uani 1 1 d D . . . .
H45Y H 0.056(4) 0.767(2) 0.2938(4) 0.117 Uiso 1 1 d D U . . .
H45Z H 0.055(4) 0.7367(5) 0.2743(13) 0.117 Uiso 1 1 d D U . . .
O46W O 0.0857(6) 0.6664(3) 0.3419(3) 0.148(5) Uani 1 1 d D U . . .
H46Y H 0.061(5) 0.6715(8) 0.353(3) 0.223 Uiso 1 1 d D U . . .
H46Z H 0.1097(10) 0.6493(14) 0.351(3) 0.223 Uiso 1 1 d D U . . .
O47W O 0.2171(6) 0.7377(5) 0.3061(4) 0.176(7) Uani 1 1 d D U . . .
H47Y H 0.214(5) 0.7603(10) 0.301(3) 0.264 Uiso 1 1 d D U . . .
H47Z H 0.216(5) 0.725(3) 0.290(2) 0.264 Uiso 1 1 d D U . . .
Gd5 Gd 0.32625(5) 0.74514(2) 0.57032(2) 0.0547(2) Uani 0.6667 1 d . . P A 1
O51W O 0.3249(6) 0.6899(3) 0.5426(4) 0.077(4) Uani 0.6667 1 d . U P A 1
O52W O 0.4299(5) 0.7377(3) 0.5632(4) 0.068(3) Uani 0.6667 1 d . U P A 1
O53W O 0.2430(6) 0.7579(3) 0.5227(3) 0.069(3) Uani 0.6667 1 d . U P A 1
O54W O 0.4024(6) 0.7763(4) 0.6140(3) 0.075(3) Uani 0.6667 1 d . U P A 1
O55W O 0.3548(9) 0.7042(4) 0.6141(4) 0.106(5) Uani 0.6667 1 d . U P A 1
O56W O 0.2334(11) 0.7444(7) 0.5721(5) 0.147(8) Uani 0.6667 1 d . U P A 1
Gd6 Gd 0.33378(9) 0.72453(5) 0.55775(5) 0.0547(2) Uani 0.3333 1 d . . P A 2
O61W O 0.2413(10) 0.7123(6) 0.5759(5) 0.053(5) Uiso 0.3333 1 d . . P A 2
O62W O 0.3578(11) 0.6990(12) 0.5210(11) 0.140(15) Uiso 0.3333 1 d D . P A 2
O63W O 0.2569(13) 0.6829(5) 0.5412(7) 0.090(8) Uiso 0.3333 1 d D . P A 2
O64W O 0.2706(13) 0.7420(7) 0.5075(7) 0.076(7) Uiso 0.3333 1 d . . P A 2
O65W O 0.3548(15) 0.7354(9) 0.6130(7) 0.091(8) Uiso 0.3333 1 d . . P A 2
O66W O 0.3798(14) 0.6725(8) 0.5826(7) 0.089(8) Uiso 0.3333 1 d . . P A 2
O1A O 0.2059(3) 0.93674(19) 0.30347(15) 0.0495(15) Uani 1 1 d . . . . .
H1AA H 0.171412 0.939676 0.290578 0.074 Uiso 1 1 calc R U . . .
C10A C 0.0895(4) 0.8953(3) 0.2972(2) 0.0408(19) Uani 1 1 d . . . . .
H10A H 0.082754 0.921120 0.302281 0.049 Uiso 1 1 calc R U . . .
H10B H 0.057698 0.880260 0.303468 0.049 Uiso 1 1 calc R U . . .
C11A C 0.2074(4) 0.9033(3) 0.3180(2) 0.044(2) Uani 1 1 d . . . . .
C12A C 0.2645(4) 0.8906(3) 0.3346(2) 0.051(3) Uani 1 1 d . . . . .
C13A C 0.2683(4) 0.8584(3) 0.3513(2) 0.051(2) Uani 1 1 d . . . . .
H13A H 0.307129 0.849981 0.363457 0.062 Uiso 1 1 calc R U . . .
C14A C 0.2160(4) 0.8384(3) 0.3504(2) 0.045(2) Uani 1 1 d . . . . .
C15A C 0.1583(4) 0.8505(3) 0.33285(19) 0.0401(19) Uani 1 1 d . . . . .
H15A H 0.122647 0.836236 0.332282 0.048 Uiso 1 1 calc R U . . .
C16A C 0.1531(4) 0.8832(3) 0.31638(19) 0.040(2) Uani 1 1 d . . . . .
S1A S 0.22171(11) 0.79688(9) 0.37106(6) 0.0644(8) Uani 1 1 d . . . . .
O11A O 0.1672(4) 0.7765(3) 0.3549(3) 0.094(3) Uani 1 1 d . . . . .
O12A O 0.2776(4) 0.7790(3) 0.3679(3) 0.089(3) Uani 1 1 d . . . . .
O13A O 0.2255(7) 0.8042(4) 0.4027(3) 0.144(6) Uani 1 1 d . . . . .
O2A O 0.3130(3) 0.9677(2) 0.28200(16) 0.0581(18) Uani 1 1 d . . . . .
H2AA H 0.288835 0.967624 0.294013 0.087 Uiso 1 1 calc R U . . .
C20A C 0.3230(4) 0.9117(4) 0.3336(2) 0.058(3) Uani 1 1 d . . . . .
H20A H 0.357679 0.903249 0.351077 0.070 Uiso 1 1 calc R U . . .
H20B H 0.316757 0.938120 0.336650 0.070 Uiso 1 1 calc R U . . .
C21A C 0.3322(4) 0.9324(3) 0.2785(2) 0.050(2) Uani 1 1 d . . . . .
C22A C 0.3434(4) 0.9252(3) 0.2482(2) 0.042(2) Uani 1 1 d . . . . .
C23A C 0.3634(3) 0.8909(3) 0.2421(2) 0.0393(19) Uani 1 1 d . . . . .
H23A H 0.371864 0.885884 0.222108 0.047 Uiso 1 1 calc R U . . .
C24A C 0.3713(4) 0.8635(3) 0.2654(2) 0.046(2) Uani 1 1 d . . . . .
C25A C 0.3589(4) 0.8709(3) 0.2945(2) 0.046(2) Uani 1 1 d . . . . .
H25A H 0.364255 0.852258 0.310219 0.056 Uiso 1 1 calc R U . . .
C26A C 0.3386(4) 0.9054(3) 0.3011(2) 0.052(3) Uani 1 1 d . . . . .
S2A S 0.39449(10) 0.81936(7) 0.25736(5) 0.0480(5) Uani 1 1 d . . . . .
O21A O 0.4607(3) 0.81717(19) 0.27156(18) 0.0587(18) Uani 1 1 d . . . . .
O22A O 0.3618(4) 0.7936(2) 0.27272(18) 0.075(2) Uani 1 1 d . . . . .
O23A O 0.3791(3) 0.8161(2) 0.22309(15) 0.0517(16) Uani 1 1 d . . . . .
O3A O 0.2068(3) 0.9615(2) 0.23496(14) 0.0499(16) Uani 1 1 d . . . . .
H3AA H 0.241740 0.962999 0.247670 0.075 Uiso 1 1 calc R U . . .
C30A C 0.3320(4) 0.9552(3) 0.2231(2) 0.0400(19) Uani 1 1 d . . . . .
H30A H 0.332965 0.979207 0.233807 0.048 Uiso 1 1 calc R U . . .
H30B H 0.365947 0.954961 0.212234 0.048 Uiso 1 1 calc R U . . .
C31A C 0.2132(4) 0.9549(2) 0.2051(2) 0.0389(18) Uani 1 1 d . . . . .
C32A C 0.1582(4) 0.9506(2) 0.1819(2) 0.0387(18) Uani 1 1 d . . . . .
C33A C 0.1607(4) 0.9461(2) 0.15022(19) 0.0355(17) Uani 1 1 d . . . . .
H33A H 0.123791 0.943952 0.133838 0.043 Uiso 1 1 calc R U . . .
C34A C 0.2175(4) 0.9449(2) 0.14297(19) 0.0354(17) Uani 1 1 d . . . . .
C35A C 0.2714(4) 0.9471(2) 0.1661(2) 0.0356(17) Uani 1 1 d . . . . .
H35A H 0.309510 0.945440 0.160424 0.043 Uiso 1 1 calc R U . . .
C36A C 0.2712(4) 0.9518(2) 0.1981(2) 0.0367(17) Uani 1 1 d . . . . .
S3A S 0.22175(9) 0.94254(5) 0.10275(5) 0.0363(4) Uani 1 1 d . . . . .
O31A O 0.1590(3) 0.9431(2) 0.08358(15) 0.0601(19) Uani 1 1 d . . . . .
O32A O 0.2569(3) 0.97432(16) 0.09791(15) 0.0462(15) Uani 1 1 d . . . . .
O33A O 0.2546(3) 0.90894(17) 0.09919(16) 0.0513(16) Uani 1 1 d . . . . .
O4A O 0.1003(3) 0.95440(17) 0.26020(14) 0.0439(14) Uani 1 1 d . . . . .
H4AA H 0.122408 0.968268 0.252278 0.066 Uiso 1 1 calc R U . . .
C40A C 0.0969(4) 0.9519(3) 0.1906(2) 0.046(2) Uani 1 1 d . . . . .
H40A H 0.094894 0.974683 0.202647 0.055 Uiso 1 1 calc R U . . .
H40B H 0.063573 0.952976 0.170745 0.055 Uiso 1 1 calc R U . . .
C41A C 0.0893(4) 0.9227(2) 0.2430(2) 0.0400(19) Uani 1 1 d . . . . .
C42A C 0.0824(3) 0.8915(3) 0.2612(2) 0.0407(19) Uani 1 1 d . . . . .
C43A C 0.0675(4) 0.8582(3) 0.2458(2) 0.043(2) Uani 1 1 d . . . . .
H43A H 0.062085 0.837242 0.257663 0.051 Uiso 1 1 calc R U . . .
C44A C 0.0606(4) 0.8553(3) 0.2135(2) 0.047(2) Uani 1 1 d . . . . .
C45A C 0.0702(4) 0.8856(3) 0.1962(2) 0.046(2) Uani 1 1 d . . . . .
H45A H 0.066617 0.882961 0.173975 0.055 Uiso 1 1 calc R U . . .
C46A C 0.0850(3) 0.9197(3) 0.2102(2) 0.042(2) Uani 1 1 d . . . . .
S4A S 0.04247(9) 0.81249(7) 0.19490(6) 0.0493(5) Uani 1 1 d . . . . .
O41A O 0.0033(3) 0.7944(2) 0.21203(19) 0.063(2) Uani 1 1 d . . . . .
O42A O 0.0103(3) 0.8194(2) 0.16185(17) 0.0627(19) Uani 1 1 d . . . . .
O43A O 0.1002(3) 0.7933(2) 0.19746(17) 0.0561(17) Uani 1 1 d . . . . .
O5A O 0.1454(3) 0.55408(17) 0.03085(15) 0.0441(14) Uani 1 1 d . . . . .
H5AA H 0.115531 0.543986 0.035871 0.066 Uiso 1 1 calc R U . . .
C50A C 0.0198(3) 0.5607(2) 0.00539(18) 0.0324(16) Uani 1 1 d . . . . .
H50A H 0.037334 0.537292 0.000344 0.039 Uiso 1 1 calc R U . . .
H50B H -0.019573 0.564807 -0.010669 0.039 Uiso 1 1 calc R U . . .
C51A C 0.1273(4) 0.5873(2) 0.0170(2) 0.0393(19) Uani 1 1 d . . . . .
C52A C 0.1683(4) 0.6149(3) 0.0151(2) 0.047(2) Uani 1 1 d . . . . .
C53A C 0.1453(4) 0.6479(3) 0.0008(2) 0.049(2) Uani 1 1 d . . . . .
H53A H 0.172915 0.667251 -0.000438 0.059 Uiso 1 1 calc R U . . .
C54A C 0.0828(3) 0.6527(2) -0.01175(19) 0.0406(19) Uani 1 1 d D . . . .
C55A C 0.0418(3) 0.6245(2) -0.01051(19) 0.0335(17) Uani 1 1 d . . . . .
H55A H -0.001068 0.627928 -0.019273 0.040 Uiso 1 1 calc R U . . .
C56A C 0.0637(3) 0.5914(2) 0.00359(18) 0.0320(16) Uani 1 1 d . . . . .
S5A S 0.05376(9) 0.69602(6) -0.02720(5) 0.0399(4) Uani 1 1 d D . . . .
O51A O 0.1055(5) 0.7191(4) -0.0296(3) 0.053(5) Uani 0.5 1 d D U P B 1
O52A O 0.0126(5) 0.6884(4) -0.05853(19) 0.043(4) Uani 0.5 1 d D U P B 1
O53A O 0.0198(5) 0.7119(3) -0.0058(2) 0.034(3) Uani 0.5 1 d D U P B 1
O54A O 0.1003(5) 0.7116(4) -0.0412(3) 0.044(4) Uani 0.5 1 d D U P B 2
O55A O -0.0044(4) 0.6897(4) -0.0500(3) 0.050(4) Uani 0.5 1 d D U P B 2
O56A O 0.0469(6) 0.7160(4) 0.0008(3) 0.056(4) Uani 0.5 1 d D U P B 2
O6A O 0.2599(3) 0.55159(17) 0.07075(15) 0.0438(14) Uani 1 1 d . . . . .
H6AA H 0.227015 0.550288 0.056351 0.066 Uiso 1 1 calc R U . . .
C60A C 0.2372(4) 0.6111(3) 0.0307(3) 0.060(3) Uani 1 1 d . . . . .
H60A H 0.251623 0.586892 0.025291 0.073 Uiso 1 1 calc R U . . .
H60B H 0.260084 0.630130 0.022179 0.073 Uiso 1 1 calc R U . . .
C61A C 0.2613(3) 0.5833(3) 0.0865(2) 0.045(2) Uani 1 1 d . . . . .
C62A C 0.2707(3) 0.5870(2) 0.1202(2) 0.045(2) Uani 1 1 d . . . . .
C63A C 0.2735(4) 0.6213(3) 0.1330(3) 0.057(3) Uani 1 1 d . . . . .
H63A H 0.280502 0.624771 0.155287 0.068 Uiso 1 1 calc R U . . .
C64A C 0.2655(4) 0.6520(2) 0.1118(3) 0.077(4) Uani 1 1 d D . . . .
C65A C 0.2531(4) 0.6482(3) 0.0791(3) 0.061(3) Uani 1 1 d . . . . .
H65A H 0.246297 0.669229 0.065796 0.073 Uiso 1 1 calc R U . . .
C66A C 0.2507(4) 0.6148(3) 0.0665(3) 0.053(3) Uani 1 1 d . . . . .
S6A S 0.27579(15) 0.69500(8) 0.12875(8) 0.0740(8) Uani 1 1 d D . . . .
O61A O 0.2324(5) 0.6985(3) 0.1459(2) 0.065(3) Uani 0.6667 1 d D U P C 1
O62A O 0.2700(6) 0.7212(3) 0.1029(2) 0.083(4) Uani 0.6667 1 d D U P C 1
O63A O 0.3381(4) 0.6969(4) 0.1496(3) 0.099(5) Uani 0.6667 1 d D U P C 1
O64A O 0.2194(6) 0.7125(5) 0.1290(4) 0.070(6) Uani 0.3333 1 d D U P C 2
O65A O 0.3105(9) 0.7168(5) 0.1105(5) 0.092(8) Uani 0.3333 1 d D U P C 2
O66A O 0.3152(7) 0.6930(4) 0.1617(3) 0.056(5) Uani 0.3333 1 d D U P C 2
O7A O 0.1800(2) 0.51584(14) 0.10504(12) 0.0319(11) Uani 1 1 d . . . . .
H7AA H 0.197207 0.532089 0.096612 0.048 Uiso 1 1 calc R U . . .
C70A C 0.2753(4) 0.5543(2) 0.1423(2) 0.0377(18) Uani 1 1 d . . . . .
H70A H 0.309265 0.558141 0.161548 0.045 Uiso 1 1 calc R U . . .
H70B H 0.284498 0.531966 0.131413 0.045 Uiso 1 1 calc R U . . .
C71A C 0.1670(3) 0.52932(19) 0.13147(18) 0.0290(15) Uani 1 1 d . . . . .
C72A C 0.1105(3) 0.52473(19) 0.13901(18) 0.0287(15) Uani 1 1 d . . . . .
C73A C 0.1018(4) 0.5400(2) 0.16683(19) 0.0331(16) Uani 1 1 d . . . . .
H73A H 0.063559 0.537107 0.172217 0.040 Uiso 1 1 calc R U . . .
C74A C 0.1496(4) 0.5597(2) 0.18698(16) 0.0385(18) Uani 1 1 d D . . . .
C75A C 0.2061(4) 0.5643(2) 0.17934(19) 0.0353(17) Uani 1 1 d . . . . .
H75A H 0.238100 0.577900 0.193036 0.042 Uiso 1 1 calc R U . . .
C76A C 0.2149(3) 0.5492(2) 0.1520(2) 0.0332(16) Uani 1 1 d . . . . .
S7A S 0.13894(13) 0.57953(6) 0.22232(6) 0.0566(7) Uani 1 1 d D . . . .
O71A O 0.0771(4) 0.5650(3) 0.2245(4) 0.043(4) Uani 0.5 1 d D U P D 1
O72A O 0.1872(5) 0.5697(4) 0.2490(3) 0.050(4) Uani 0.5 1 d D U P D 1
O73A O 0.1318(6) 0.6193(2) 0.2154(3) 0.064(4) Uani 0.5 1 d D U P D 1
O74A O 0.0761(4) 0.5763(3) 0.2228(4) 0.034(3) Uani 0.5 1 d D U P D 2
O75A O 0.1811(5) 0.5566(3) 0.2478(3) 0.039(4) Uani 0.5 1 d D U P D 2
O76A O 0.1644(5) 0.6167(2) 0.2237(3) 0.046(3) Uani 0.5 1 d D U P D 2
O8A O 0.0726(2) 0.50525(14) 0.05335(12) 0.0305(11) Uani 1 1 d . . . . .
H8AA H 0.105273 0.504171 0.067853 0.046 Uiso 1 1 calc R U . . .
C80A C 0.0578(3) 0.50483(19) 0.11646(17) 0.0281(15) Uani 1 1 d . . . . .
H80A H 0.029378 0.494849 0.128516 0.034 Uiso 1 1 calc R U . . .
H80B H 0.074175 0.484143 0.106317 0.034 Uiso 1 1 calc R U . . .
C81A C 0.0348(3) 0.53189(17) 0.06062(17) 0.0234(13) Uani 1 1 d . . . . .
C82A C 0.0076(3) 0.5583(2) 0.03813(18) 0.0293(15) Uani 1 1 d . . . . .
C83A C -0.0303(3) 0.58439(19) 0.04681(17) 0.0262(14) Uani 1 1 d . . . . .
H83A H -0.047749 0.603137 0.032169 0.031 Uiso 1 1 calc R U . . .
C84A C -0.0430(3) 0.58350(19) 0.07658(17) 0.0252(14) Uani 1 1 d . . . . .
C85A C -0.0164(3) 0.55681(18) 0.09855(17) 0.0253(14) Uani 1 1 d . . . . .
H85A H -0.025540 0.556147 0.118794 0.030 Uiso 1 1 calc R U . . .
C86A C 0.0233(3) 0.53107(18) 0.09103(17) 0.0248(14) Uani 1 1 d . . . . .
S8A S -0.09407(8) 0.61611(5) 0.08601(5) 0.0313(4) Uani 1 1 d . . . . .
O81A O -0.0804(3) 0.61797(17) 0.12059(14) 0.0422(13) Uani 1 1 d . . . . .
O82A O -0.0810(3) 0.65040(15) 0.07160(17) 0.0463(15) Uani 1 1 d . . . . .
O83A O -0.1558(2) 0.60200(16) 0.07155(13) 0.0359(12) Uani 1 1 d . . . . .
C1A C 0.1885(4) 0.8075(2) 0.1348(2) 0.0421(19) Uani 1 1 d . . . . .
C2A C 0.1439(4) 0.7805(2) 0.1342(2) 0.0377(18) Uani 1 1 d . . . . .
H2A H 0.150739 0.762233 0.150316 0.045 Uiso 1 1 calc R U . . .
C3A C 0.0903(4) 0.7804(3) 0.1105(2) 0.047(2) Uani 1 1 d . . . . .
C4A C 0.0809(4) 0.8067(3) 0.0870(2) 0.053(2) Uani 1 1 d . . . . .
H4A H 0.043588 0.806930 0.070778 0.064 Uiso 1 1 calc R U . . .
C5A C 0.1254(5) 0.8328(3) 0.0869(3) 0.059(3) Uani 1 1 d . . . . .
H5A H 0.119818 0.850133 0.070080 0.071 Uiso 1 1 calc R U . . .
C6A C 0.1782(5) 0.8336(3) 0.1116(3) 0.056(3) Uani 1 1 d . . . . .
H6A H 0.207667 0.852442 0.112337 0.068 Uiso 1 1 calc R U . . .
C01A C 0.2468(4) 0.8070(3) 0.1616(2) 0.046(2) Uani 1 1 d . . . . .
H01A H 0.261751 0.781562 0.165455 0.056 Uiso 1 1 calc R U . . .
H01B H 0.279084 0.821503 0.155203 0.056 Uiso 1 1 calc R U . . .
N01A N 0.2358(3) 0.8223(2) 0.19095(19) 0.0466(18) Uani 1 1 d . . . . .
C02A C 0.2376(4) 0.8038(3) 0.2169(2) 0.055(3) Uani 1 1 d . . . . .
H02A H 0.246578 0.778439 0.219955 0.066 Uiso 1 1 calc R U . . .
N02A N 0.2248(4) 0.8266(3) 0.2387(2) 0.068(3) Uani 1 1 d . . . . .
C03A C 0.2144(5) 0.8606(4) 0.2257(3) 0.069(3) Uani 1 1 d . U . . .
H03A H 0.204130 0.881991 0.235713 0.082 Uiso 1 1 calc R U . . .
C04A C 0.2214(4) 0.8580(3) 0.1963(3) 0.057(3) Uani 1 1 d . . . . .
H04A H 0.217283 0.877499 0.181491 0.068 Uiso 1 1 calc R U . . .
C05A C 0.2190(6) 0.8154(5) 0.2703(3) 0.096(5) Uani 1 1 d . U . . .
H05A H 0.224876 0.836689 0.284441 0.144 Uiso 1 1 calc R U . . .
H05B H 0.250336 0.796908 0.279066 0.144 Uiso 1 1 calc DR U . . .
H05C H 0.177984 0.805023 0.268512 0.144 Uiso 1 1 calc R U . . .
C91A C 0.0423(5) 0.7518(3) 0.1101(3) 0.061(3) Uani 1 1 d . . . . .
H91A H 0.034189 0.750064 0.131458 0.073 Uiso 1 1 calc R U . . .
H91B H 0.003493 0.759020 0.094763 0.073 Uiso 1 1 calc R U . . .
N91A N 0.0626(4) 0.7160(2) 0.10098(19) 0.0466(18) Uani 1 1 d . . . . .
C92A C 0.0721(4) 0.6859(3) 0.1178(3) 0.061(3) Uani 1 1 d . . . . .
H92A H 0.066723 0.683438 0.138791 0.073 Uiso 1 1 calc R U . . .
N92A N 0.0906(4) 0.6592(2) 0.1012(3) 0.061(2) Uani 1 1 d . . . . .
C93A C 0.0922(7) 0.6731(3) 0.0739(3) 0.076(4) Uani 1 1 d . . . . .
H93A H 0.102508 0.660229 0.056919 0.091 Uiso 1 1 calc R U . . .
C94A C 0.0777(7) 0.7072(3) 0.0734(3) 0.070(3) Uani 1 1 d . . . . .
H94A H 0.077538 0.723719 0.056491 0.084 Uiso 1 1 calc R U . . .
C95A C 0.1067(6) 0.6212(3) 0.1117(4) 0.088(4) Uani 1 1 d . U . . .
H95A H 0.097040 0.616986 0.132231 0.132 Uiso 1 1 calc R U . . .
H95B H 0.150830 0.617221 0.113955 0.132 Uiso 1 1 calc R U . . .
H95C H 0.083063 0.604120 0.095865 0.132 Uiso 1 1 calc R U . . .
O1B O 0.5438(3) 0.94172(17) 0.63689(18) 0.0566(18) Uani 1 1 d . . . . .
H1BA H 0.509575 0.945363 0.623971 0.085 Uiso 1 1 calc R U . . .
C10B C 0.4264(4) 0.9019(3) 0.6310(2) 0.048(2) Uani 1 1 d . . . . .
H10C H 0.393891 0.887634 0.637345 0.058 Uiso 1 1 calc R U . . .
H10D H 0.420994 0.927953 0.636077 0.058 Uiso 1 1 calc R U . . .
C11B C 0.5430(4) 0.9082(2) 0.6515(2) 0.041(2) Uani 1 1 d . . . . .
C12B C 0.6011(4) 0.8952(2) 0.6679(2) 0.0389(18) Uani 1 1 d . . . . .
C13B C 0.6035(4) 0.8624(2) 0.68435(19) 0.0358(17) Uani 1 1 d . . . . .
H13B H 0.642023 0.853373 0.696288 0.043 Uiso 1 1 calc R U . . .
C14B C 0.5502(4) 0.8428(2) 0.68355(18) 0.0318(16) Uani 1 1 d . . . . .
C15B C 0.4939(4) 0.8553(2) 0.66672(18) 0.0354(17) Uani 1 1 d . . . . .
H15B H 0.457863 0.841373 0.666152 0.042 Uiso 1 1 calc R U . . .
C16B C 0.4895(4) 0.8888(2) 0.6503(2) 0.0399(19) Uani 1 1 d . . . . .
S1B S 0.55648(10) 0.80189(6) 0.70531(5) 0.0426(5) Uani 1 1 d . . . . .
O11B O 0.4950(3) 0.7875(2) 0.70076(18) 0.0604(19) Uani 1 1 d . . . . .
O12B O 0.5960(4) 0.7782(2) 0.6924(3) 0.092(3) Uani 1 1 d . . . . .
O13B O 0.5862(4) 0.8118(3) 0.73758(19) 0.080(3) Uani 1 1 d . . . . .
O2B O 0.6480(4) 0.97215(18) 0.6156(2) 0.071(2) Uani 1 1 d . . . . .
H2BA H 0.622961 0.971782 0.627167 0.106 Uiso 1 1 calc R U . . .
C20B C 0.6589(5) 0.9158(2) 0.6670(2) 0.048(2) Uani 1 1 d . . . . .
H20C H 0.693420 0.907289 0.684482 0.058 Uiso 1 1 calc R U . . .
H20D H 0.652850 0.942258 0.670076 0.058 Uiso 1 1 calc R U . . .
C21B C 0.6679(5) 0.9371(2) 0.6122(2) 0.048(2) Uani 1 1 d . . . . .
C22B C 0.6793(4) 0.9301(2) 0.5823(3) 0.047(2) Uani 1 1 d . . . . .
C23B C 0.6987(4) 0.8951(2) 0.5763(2) 0.0392(19) Uani 1 1 d . . . . .
H23B H 0.706177 0.889737 0.556119 0.047 Uiso 1 1 calc R U . . .
C24B C 0.7071(3) 0.8684(2) 0.5991(2) 0.0368(18) Uani 1 1 d . . . . .
C25B C 0.6959(4) 0.8755(2) 0.6288(2) 0.0417(19) Uani 1 1 d . . . . .
H25B H 0.702474 0.856911 0.644607 0.050 Uiso 1 1 calc R U . . .
C26B C 0.6750(4) 0.9099(2) 0.6352(2) 0.043(2) Uani 1 1 d . . . . .
S2B S 0.73031(9) 0.82368(5) 0.59092(5) 0.0360(4) Uani 1 1 d . . . . .
O21B O 0.7967(3) 0.82050(15) 0.60481(14) 0.0386(13) Uani 1 1 d . . . . .
O22B O 0.6966(3) 0.79749(16) 0.60526(16) 0.0477(15) Uani 1 1 d . . . . .
O23B O 0.7150(3) 0.82126(16) 0.55650(15) 0.0427(13) Uani 1 1 d . . . . .
O3B O 0.5436(3) 0.96800(17) 0.56755(17) 0.0573(19) Uani 1 1 d . . . . .
H3BA H 0.578550 0.968490 0.580318 0.086 Uiso 1 1 calc R U . . .
C30B C 0.6678(5) 0.9592(2) 0.5566(3) 0.055(3) Uani 1 1 d . . . . .
H30C H 0.702141 0.958726 0.545972 0.066 Uiso 1 1 calc R U . . .
H30D H 0.668202 0.983493 0.566738 0.066 Uiso 1 1 calc R U . . .
C31B C 0.5494(5) 0.9591(2) 0.5381(3) 0.055(3) Uani 1 1 d . . . . .
C32B C 0.4948(5) 0.9538(3) 0.5149(3) 0.057(3) Uani 1 1 d . . . . .
C33B C 0.4963(5) 0.9466(3) 0.4835(3) 0.055(3) Uani 1 1 d . . . . .
H33B H 0.459445 0.943748 0.467214 0.066 Uiso 1 1 calc R U . . .
C34B C 0.5546(5) 0.9439(2) 0.4769(2) 0.061(3) Uani 1 1 d D . . . .
C35B C 0.6090(5) 0.9473(2) 0.5002(3) 0.056(3) Uani 1 1 d . . . . .
H35B H 0.647452 0.944459 0.494977 0.067 Uiso 1 1 calc R U . . .
C36B C 0.6072(5) 0.9550(2) 0.5312(3) 0.054(3) Uani 1 1 d . . . . .
S3B S 0.55816(14) 0.93772(6) 0.43676(7) 0.0630(8) Uani 1 1 d D . . . .
O31B O 0.4932(4) 0.9364(5) 0.4194(3) 0.076(6) Uani 0.5 1 d D U P E 1
O32B O 0.5886(7) 0.9709(3) 0.4297(4) 0.036(4) Uani 0.5 1 d D U P E 1
O33B O 0.5907(7) 0.9044(3) 0.4344(4) 0.081(8) Uani 0.5 1 d D U P E 1
O34B O 0.4998(4) 0.9246(4) 0.4185(3) 0.055(4) Uani 0.5 1 d D U P E 2
O35B O 0.5765(6) 0.9725(3) 0.4249(4) 0.035(4) Uani 0.5 1 d D U P E 2
O36B O 0.6087(6) 0.9103(3) 0.4396(3) 0.043(4) Uani 0.5 1 d D U P E 2
O4B O 0.4371(3) 0.96046(18) 0.59332(16) 0.057(2) Uani 1 1 d . . . . .
H4BA H 0.457884 0.974233 0.584520 0.086 Uiso 1 1 calc R U . . .
C40B C 0.4332(5) 0.9572(3) 0.5235(3) 0.062(3) Uani 1 1 d . . . . .
H40C H 0.432149 0.980564 0.534875 0.075 Uiso 1 1 calc R U . . .
H40D H 0.399714 0.957720 0.503732 0.075 Uiso 1 1 calc R U . . .
C41B C 0.4259(4) 0.9290(3) 0.5773(2) 0.050(3) Uani 1 1 d . . . . .
C42B C 0.4187(4) 0.8981(3) 0.5959(2) 0.046(2) Uani 1 1 d . . . . .
C43B C 0.4051(4) 0.8644(3) 0.5806(2) 0.049(2) Uani 1 1 d . . . . .
H43B H 0.400609 0.843467 0.592845 0.058 Uiso 1 1 calc R U . . .
C44B C 0.3981(4) 0.8606(3) 0.5484(2) 0.048(2) Uani 1 1 d . . . . .
C45B C 0.4070(4) 0.8918(3) 0.5306(2) 0.053(3) Uani 1 1 d . . . . .
H45B H 0.402542 0.889204 0.508361 0.064 Uiso 1 1 calc R U . . .
C46B C 0.4218(4) 0.9257(3) 0.5444(2) 0.047(2) Uani 1 1 d . . . . .
S4B S 0.38410(10) 0.81790(8) 0.53055(6) 0.0524(6) Uani 1 1 d . . . . .
O41B O 0.3431(3) 0.7994(2) 0.54697(19) 0.0624(19) Uani 1 1 d . . . . .
O42B O 0.3577(4) 0.8243(3) 0.49713(18) 0.078(3) Uani 1 1 d . . . . .
O43B O 0.4433(3) 0.7992(2) 0.53634(18) 0.0595(19) Uani 1 1 d . . . . .
O5B O 0.4827(2) 0.55805(15) 0.36340(13) 0.0362(12) Uani 1 1 d . . . . .
H5BA H 0.453210 0.547798 0.368677 0.054 Uiso 1 1 calc R U . . .
C50B C 0.3572(4) 0.5642(2) 0.33735(18) 0.0342(17) Uani 1 1 d . . . . .
H50C H 0.375784 0.541123 0.332299 0.041 Uiso 1 1 calc R U . . .
H50D H 0.318539 0.568296 0.320791 0.041 Uiso 1 1 calc R U . . .
C51B C 0.4643(4) 0.5919(2) 0.35062(18) 0.0331(16) Uani 1 1 d . . . . .
C52B C 0.5050(4) 0.6203(2) 0.35085(19) 0.0359(17) Uani 1 1 d . . . . .
C53B C 0.4814(4) 0.6540(2) 0.33787(19) 0.0367(17) Uani 1 1 d . . . . .
H53B H 0.508595 0.673972 0.338056 0.044 Uiso 1 1 calc R U . . .
C54B C 0.4203(4) 0.6585(2) 0.32507(19) 0.0370(18) Uani 1 1 d . . . . .
C55B C 0.3785(4) 0.6293(2) 0.32414(19) 0.0358(17) Uani 1 1 d . . . . .
H55B H 0.335741 0.632668 0.315001 0.043 Uiso 1 1 calc R U . . .
C56B C 0.4010(4) 0.5955(2) 0.33683(18) 0.0341(17) Uani 1 1 d . . . . .
S5B S 0.38950(10) 0.70119(6) 0.30975(6) 0.0447(5) Uani 1 1 d . . . . .
O51B O 0.4420(3) 0.72668(17) 0.31693(15) 0.0420(13) Uani 1 1 d . . . . .
O52B O 0.3641(3) 0.6966(2) 0.27572(17) 0.0562(17) Uani 1 1 d . . . . .
O53B O 0.3440(3) 0.71110(18) 0.32666(18) 0.0519(16) Uani 1 1 d . . . . .
O6B O 0.5932(2) 0.55605(14) 0.40593(12) 0.0325(11) Uani 1 1 d . . . . .
H6BA H 0.559755 0.554277 0.391985 0.049 Uiso 1 1 calc R U . . .
C60B C 0.5737(4) 0.6168(2) 0.36653(19) 0.0370(18) Uani 1 1 d . . . . .
H60C H 0.596348 0.636112 0.358218 0.044 Uiso 1 1 calc R U . . .
H60D H 0.588568 0.592768 0.360978 0.044 Uiso 1 1 calc R U . . .
C61B C 0.5944(3) 0.5883(2) 0.42190(19) 0.0298(15) Uani 1 1 d . . . . .
C62B C 0.6027(3) 0.5909(2) 0.45483(18) 0.0279(15) Uani 1 1 d . . . . .
C63B C 0.6075(3) 0.6254(2) 0.46853(19) 0.0312(16) Uani 1 1 d . . . . .
H63B H 0.613837 0.627623 0.490939 0.037 Uiso 1 1 calc R U . . .
C64B C 0.6031(3) 0.6568(2) 0.44998(19) 0.0323(16) Uani 1 1 d . . . . .
C65B C 0.5918(3) 0.6540(2) 0.41697(18) 0.0291(15) Uani 1 1 d . . . . .
H65B H 0.587454 0.675428 0.404259 0.035 Uiso 1 1 calc R U . . .
C66B C 0.5869(3) 0.6202(2) 0.40289(18) 0.0292(15) Uani 1 1 d . . . . .
S6B S 0.61517(9) 0.70064(5) 0.46731(5) 0.0347(4) Uani 1 1 d . . . . .
O61B O 0.6550(3) 0.72011(17) 0.45084(15) 0.0442(14) Uani 1 1 d . . . . .
O62B O 0.5554(3) 0.71795(17) 0.46119(15) 0.0461(14) Uani 1 1 d . . . . .
O63B O 0.6445(3) 0.69565(16) 0.50094(15) 0.0474(14) Uani 1 1 d . . . . .
O7B O 0.5130(3) 0.51778(16) 0.43785(13) 0.0368(12) Uani 1 1 d . . . . .
H7BA H 0.536615 0.532370 0.431702 0.055 Uiso 1 1 calc R U . . .
C70B C 0.6061(3) 0.55798(19) 0.47692(18) 0.0277(15) Uani 1 1 d . . . . .
H70C H 0.617535 0.535900 0.466467 0.033 Uiso 1 1 calc R U . . .
H70D H 0.638421 0.562227 0.496790 0.033 Uiso 1 1 calc R U . . .
C71B C 0.4984(3) 0.5316(2) 0.46416(18) 0.0296(15) Uani 1 1 d . . . . .
C72B C 0.4409(3) 0.5259(2) 0.47115(18) 0.0306(16) Uani 1 1 d . . . . .
C73B C 0.4306(3) 0.5416(2) 0.49854(19) 0.0321(16) Uani 1 1 d . . . . .
H73B H 0.391847 0.538438 0.503328 0.039 Uiso 1 1 calc R U . . .
C74B C 0.4765(4) 0.5619(2) 0.51913(17) 0.0332(16) Uani 1 1 d D . . . .
C75B C 0.5337(4) 0.5671(2) 0.51203(19) 0.0334(16) Uani 1 1 d . . . . .
H75B H 0.564712 0.581213 0.525877 0.040 Uiso 1 1 calc R U . . .
C76B C 0.5447(3) 0.5517(2) 0.48488(18) 0.0295(15) Uani 1 1 d . . . . .
S7B S 0.46493(10) 0.58007(5) 0.55477(5) 0.0397(4) Uani 1 1 d D . . . .
O71B O 0.4028(3) 0.57263(19) 0.55495(17) 0.0620(18) Uani 1 1 d D U . . .
O72B O 0.5086(3) 0.5592(2) 0.58022(15) 0.069(2) Uani 1 1 d D U . . .
O73B O 0.4827(4) 0.61754(17) 0.5562(2) 0.088(3) Uani 1 1 d D U . . .
O8B O 0.4087(3) 0.50804(16) 0.38493(13) 0.0396(13) Uani 1 1 d . . . . .
H8BA H 0.439671 0.505848 0.400359 0.059 Uiso 1 1 calc R U . . .
C80B C 0.3893(4) 0.5060(2) 0.44744(19) 0.0347(17) Uani 1 1 d . . . . .
H80C H 0.406825 0.485583 0.437513 0.042 Uiso 1 1 calc R U . . .
H80D H 0.359882 0.495638 0.458708 0.042 Uiso 1 1 calc R U . . .
C81B C 0.3698(3) 0.5337(2) 0.39206(19) 0.0320(16) Uani 1 1 d . . . . .
C82B C 0.3427(4) 0.5607(2) 0.36962(19) 0.0344(17) Uani 1 1 d . . . . .
C83B C 0.3025(4) 0.5855(2) 0.37770(19) 0.0355(17) Uani 1 1 d . . . . .
H83B H 0.284208 0.603985 0.362953 0.043 Uiso 1 1 calc R U . . .
C84B C 0.2883(4) 0.5837(2) 0.4072(2) 0.0383(18) Uani 1 1 d . . . . .
C85B C 0.3152(3) 0.5571(2) 0.42892(19) 0.0341(17) Uani 1 1 d . . . . .
H85B H 0.305098 0.555900 0.448903 0.041 Uiso 1 1 calc R U . . .
C86B C 0.3564(3) 0.5321(2) 0.42211(19) 0.0332(16) Uani 1 1 d . . . . .
S8B S 0.23329(12) 0.61419(7) 0.41570(6) 0.0508(6) Uani 1 1 d . . . . .
O81B O 0.2480(3) 0.61766(19) 0.44993(16) 0.0552(17) Uani 1 1 d D . . . .
O82B O 0.2397(4) 0.6484(2) 0.3992(2) 0.072(2) Uani 1 1 d . . . . .
O83B O 0.1738(3) 0.5966(2) 0.40241(18) 0.063(2) Uani 1 1 d . . . . .
C1B C 0.5187(4) 0.8101(2) 0.4690(2) 0.0366(18) Uani 1 1 d . . . . .
C2B C 0.4752(4) 0.7832(2) 0.4704(2) 0.042(2) Uani 1 1 d . . . . .
H2B H 0.483751 0.765822 0.487291 0.050 Uiso 1 1 calc R U . . .
C3B C 0.4198(4) 0.7815(3) 0.4476(2) 0.049(2) Uani 1 1 d . . . . .
C4B C 0.4084(5) 0.8069(3) 0.4226(3) 0.060(3) Uani 1 1 d . . . . .
H4B H 0.370405 0.806311 0.406925 0.071 Uiso 1 1 calc R U . . .
C5B C 0.4524(5) 0.8329(3) 0.4207(2) 0.053(2) Uani 1 1 d . . . . .
H5B H 0.445156 0.849236 0.403082 0.064 Uiso 1 1 calc R U . . .
C6B C 0.5059(5) 0.8351(2) 0.4438(2) 0.047(2) Uani 1 1 d . . . . .
H6B H 0.534868 0.853764 0.442760 0.056 Uiso 1 1 calc R U . . .
C01B C 0.5792(4) 0.8125(3) 0.4945(2) 0.049(2) Uani 1 1 d . . . . .
H01C H 0.598727 0.787999 0.497569 0.059 Uiso 1 1 calc R U . . .
H01D H 0.607463 0.829330 0.487294 0.059 Uiso 1 1 calc R U . . .
N01B N 0.5702(3) 0.82530(19) 0.52468(17) 0.0366(15) Uani 1 1 d . . . . .
C02B C 0.5733(4) 0.8055(2) 0.5505(2) 0.0357(17) Uani 1 1 d . . . . .
H02B H 0.581629 0.779986 0.552502 0.043 Uiso 1 1 calc R U . . .
N02B N 0.5629(3) 0.82715(19) 0.57338(16) 0.0387(15) Uani 1 1 d . . . . .
C03B C 0.5513(4) 0.8617(2) 0.5612(2) 0.042(2) Uani 1 1 d . . . . .
H03B H 0.541578 0.882507 0.572089 0.050 Uiso 1 1 calc R U . . .
C04B C 0.5562(4) 0.8608(2) 0.5309(2) 0.0414(19) Uani 1 1 d . . . . .
H04B H 0.551025 0.880796 0.516542 0.050 Uiso 1 1 calc R U . . .
C05B C 0.5581(4) 0.8145(3) 0.6047(2) 0.048(2) Uani 1 1 d . . . . .
H05D H 0.575001 0.833188 0.620726 0.071 Uiso 1 1 calc R U . . .
H05E H 0.581351 0.791719 0.610142 0.071 Uiso 1 1 calc R U . . .
H05F H 0.514777 0.810198 0.604233 0.071 Uiso 1 1 calc R U . . .
C91B C 0.3739(4) 0.7529(3) 0.4512(3) 0.059(3) Uani 1 1 d . . . . .
H91C H 0.376029 0.749284 0.474091 0.070 Uiso 1 1 calc R U . . .
H91D H 0.331850 0.761294 0.440590 0.070 Uiso 1 1 calc R U . . .
N91B N 0.3866(3) 0.7176(2) 0.43699(19) 0.0451(17) Uani 1 1 d . . . . .
C92B C 0.4135(4) 0.6892(3) 0.4527(2) 0.045(2) Uani 1 1 d . . . . .
H92B H 0.427526 0.687696 0.475230 0.054 Uiso 1 1 calc R U . . .
N92B N 0.4184(3) 0.6628(2) 0.43256(19) 0.0422(17) Uani 1 1 d . . . . .
C93B C 0.3932(6) 0.6755(3) 0.4029(3) 0.060(3) Uani 1 1 d . . . . .
H93B H 0.390403 0.662651 0.383581 0.072 Uiso 1 1 calc R U . . .
C94B C 0.3732(6) 0.7091(3) 0.4057(3) 0.073(3) Uani 1 1 d . . . . .
H94B H 0.353000 0.724554 0.388652 0.088 Uiso 1 1 calc R U . . .
C95B C 0.4441(4) 0.6263(3) 0.4409(3) 0.055(3) Uani 1 1 d . . . . .
H95D H 0.413709 0.607793 0.430952 0.083 Uiso 1 1 calc R U . . .
H95E H 0.454312 0.623288 0.464065 0.083 Uiso 1 1 calc R U . . .
H95F H 0.481358 0.623353 0.433232 0.083 Uiso 1 1 calc R U . . .
O1C O 0.8587(3) 0.94491(15) 0.96572(15) 0.0432(14) Uani 1 1 d . . . . .
H1CA H 0.825029 0.946103 0.951895 0.065 Uiso 1 1 calc R U . . .
C10C C 0.7493(4) 0.8986(2) 0.95790(18) 0.0320(16) Uani 1 1 d . . . . .
H10E H 0.739001 0.924080 0.962284 0.038 Uiso 1 1 calc R U . . .
H10F H 0.718545 0.882340 0.963728 0.038 Uiso 1 1 calc R U . . .
C11C C 0.8630(4) 0.9120(2) 0.9809(2) 0.0345(17) Uani 1 1 d . . . . .
C12C C 0.9207(4) 0.9025(2) 0.9984(2) 0.0395(19) Uani 1 1 d . . . . .
C13C C 0.9289(4) 0.8700(2) 1.0156(2) 0.0388(18) Uani 1 1 d . . . . .
H13C H 0.968523 0.863522 1.028233 0.047 Uiso 1 1 calc R U . . .
C14C C 0.8783(4) 0.8468(2) 1.01419(18) 0.0327(16) Uani 1 1 d . . . . .
C15C C 0.8212(4) 0.8566(2) 0.99578(18) 0.0324(16) Uani 1 1 d . . . . .
H15C H 0.787114 0.840790 0.994675 0.039 Uiso 1 1 calc R U . . .
C16C C 0.8126(4) 0.8894(2) 0.97872(18) 0.0309(16) Uani 1 1 d . . . . .
S1C S 0.89059(9) 0.80539(6) 1.03594(5) 0.0403(4) Uani 1 1 d . . . . .
O11C O 0.8306(3) 0.78726(16) 1.03019(15) 0.0423(13) Uani 1 1 d . . . . .
O12C O 0.9344(3) 0.78416(18) 1.0232(2) 0.0614(19) Uani 1 1 d . . . . .
O13C O 0.9158(3) 0.8146(2) 1.06897(16) 0.0596(19) Uani 1 1 d . . . . .
O2C O 0.9614(3) 0.98126(17) 0.94372(16) 0.0500(16) Uani 1 1 d . . . . .
H2CA H 0.951771 0.983396 0.961153 0.075 Uiso 1 1 calc R U . . .
C20C C 0.9759(4) 0.9265(2) 0.9975(2) 0.042(2) Uani 1 1 d . . . . .
H20E H 0.965564 0.952486 0.999984 0.051 Uiso 1 1 calc R U . . .
H20F H 1.011148 0.919896 1.015396 0.051 Uiso 1 1 calc R U . . .
C21C C 0.9847(4) 0.9475(3) 0.9417(2) 0.049(2) Uani 1 1 d . . . . .
C22C C 0.9990(4) 0.9390(3) 0.9128(3) 0.053(3) Uani 1 1 d . . . . .
C23C C 1.0231(4) 0.9052(3) 0.9087(3) 0.061(3) Uani 1 1 d . . . . .
H23C H 1.033370 0.899730 0.889207 0.073 Uiso 1 1 calc R U . . .
C24C C 1.0324(4) 0.8797(3) 0.9322(3) 0.059(3) Uani 1 1 d . . . . .
C25C C 1.0178(4) 0.8874(3) 0.9612(2) 0.049(2) Uani 1 1 d . . . . .
H25C H 1.024545 0.869456 0.977502 0.058 Uiso 1 1 calc R U . . .
C26C C 0.9936(4) 0.9213(3) 0.9660(2) 0.047(2) Uani 1 1 d . . . . .
S2C S 1.05976(12) 0.83567(8) 0.92606(7) 0.0619(7) Uani 1 1 d . . . . .
O21C O 1.1261(3) 0.8355(2) 0.9403(2) 0.066(2) Uani 1 1 d . . . . .
O22C O 1.0271(4) 0.8090(2) 0.9406(2) 0.075(2) Uani 1 1 d . . . . .
O23C O 1.0440(4) 0.8301(3) 0.8913(2) 0.086(3) Uani 1 1 d . . . . .
O3C O 0.8609(3) 0.96802(16) 0.89572(14) 0.0431(14) Uani 1 1 d . . . . .
H3CA H 0.894872 0.971780 0.908775 0.065 Uiso 1 1 calc R U . . .
C30C C 0.9868(5) 0.9667(3) 0.8859(2) 0.057(3) Uani 1 1 d . . . . .
H30E H 0.984498 0.991402 0.894984 0.068 Uiso 1 1 calc R U . . .
H30F H 1.022195 0.966656 0.876063 0.068 Uiso 1 1 calc R U . . .
C31C C 0.8704(5) 0.9609(2) 0.8662(2) 0.044(2) Uani 1 1 d . . . . .
C32C C 0.8165(4) 0.9544(2) 0.8424(2) 0.043(2) Uani 1 1 d . . . . .
C33C C 0.8215(5) 0.9489(3) 0.8114(2) 0.051(2) Uani 1 1 d . . . . .
H33C H 0.785486 0.945234 0.794737 0.061 Uiso 1 1 calc R U . . .
C34C C 0.8789(5) 0.9487(3) 0.8047(2) 0.065(3) Uani 1 1 d D . . . .
C35C C 0.9313(5) 0.9538(3) 0.8290(3) 0.065(3) Uani 1 1 d . . . . .
H35C H 0.970338 0.953057 0.824176 0.077 Uiso 1 1 calc R U . . .
C36C C 0.9286(5) 0.9600(3) 0.8602(2) 0.053(2) Uani 1 1 d . . . . .
S3C S 0.88558(15) 0.94372(9) 0.76525(7) 0.0836(12) Uani 1 1 d D . . . .
O31C O 0.8210(4) 0.9477(4) 0.7446(3) 0.058(4) Uani 0.5 1 d D U P F 1
O32C O 0.9225(6) 0.9758(3) 0.7608(3) 0.032(4) Uani 0.5 1 d D U P F 1
O33C O 0.9129(6) 0.9094(3) 0.7605(4) 0.069(5) Uani 0.5 1 d D U P F 1
O34C O 0.8273(5) 0.9302(4) 0.7465(3) 0.068(5) Uani 0.5 1 d D U P F 2
O35C O 0.9062(6) 0.9780(3) 0.7551(4) 0.045(5) Uani 0.5 1 d D U P F 2
O36C O 0.9350(5) 0.9145(3) 0.7686(3) 0.056(4) Uani 0.5 1 d D U P F 2
O4C O 0.7561(3) 0.95758(14) 0.91993(14) 0.0389(13) Uani 1 1 d . . . . .
H4CA H 0.775634 0.972397 0.911360 0.058 Uiso 1 1 calc R U . . .
C40C C 0.7546(4) 0.9544(2) 0.8503(2) 0.0395(19) Uani 1 1 d . . . . .
H40E H 0.721753 0.953906 0.830282 0.047 Uiso 1 1 calc R U . . .
H40F H 0.750159 0.977411 0.861599 0.047 Uiso 1 1 calc R U . . .
C41C C 0.7491(3) 0.92534(19) 0.90366(19) 0.0309(16) Uani 1 1 d . . . . .
C42C C 0.7446(3) 0.8946(2) 0.92236(19) 0.0305(16) Uani 1 1 d . . . . .
C43C C 0.7349(3) 0.86058(19) 0.90857(19) 0.0294(15) Uani 1 1 d . . . . .
H43C H 0.732205 0.839675 0.921170 0.035 Uiso 1 1 calc R U . . .
C44C C 0.7290(3) 0.85691(19) 0.87562(18) 0.0271(15) Uani 1 1 d . . . . .
C45C C 0.7350(3) 0.8874(2) 0.85725(19) 0.0309(16) Uani 1 1 d . . . . .
H45C H 0.731588 0.884491 0.835111 0.037 Uiso 1 1 calc R U . . .
C46C C 0.7458(4) 0.9221(2) 0.87099(19) 0.0331(16) Uani 1 1 d . . . . .
S4C S 0.71436(8) 0.81305(5) 0.85842(5) 0.0304(4) Uani 1 1 d . . . . .
O41C O 0.6725(2) 0.79547(13) 0.87538(13) 0.0327(11) Uani 1 1 d . . . . .
O42C O 0.6847(3) 0.81843(15) 0.82501(14) 0.0374(12) Uani 1 1 d . . . . .
O43C O 0.7738(2) 0.79396(15) 0.86470(14) 0.0368(12) Uani 1 1 d . . . . .
O5C O 0.8083(2) 0.56123(13) 0.69394(13) 0.0315(11) Uani 1 1 d . . . . .
H5CA H 0.778170 0.550875 0.698439 0.047 Uiso 1 1 calc R U . . .
C50C C 0.6830(3) 0.5690(2) 0.66773(18) 0.0299(15) Uani 1 1 d . . . . .
H50E H 0.699653 0.545629 0.662020 0.036 Uiso 1 1 calc R U . . .
H50F H 0.643779 0.573997 0.651802 0.036 Uiso 1 1 calc R U . . .
C51C C 0.7904(4) 0.5948(2) 0.68050(17) 0.0287(15) Uani 1 1 d . . . . .
C52C C 0.8336(4) 0.6227(2) 0.68077(18) 0.0337(16) Uani 1 1 d . . . . .
C53C C 0.8114(4) 0.6561(2) 0.66646(18) 0.0342(17) Uani 1 1 d . . . . .
H53C H 0.839395 0.675507 0.666189 0.041 Uiso 1 1 calc R U . . .
C54C C 0.7490(4) 0.6613(2) 0.65266(19) 0.0324(16) Uani 1 1 d . . . . .
C55C C 0.7077(4) 0.6331(2) 0.65279(18) 0.0326(16) Uani 1 1 d . . . . .
H55C H 0.665076 0.636687 0.643315 0.039 Uiso 1 1 calc R U . . .
C56C C 0.7283(3) 0.5996(2) 0.66680(17) 0.0289(15) Uani 1 1 d . . . . .
S5C S 0.72098(10) 0.70394(5) 0.63635(5) 0.0374(4) Uani 1 1 d . . . . .
O51C O 0.7737(3) 0.72914(14) 0.64491(14) 0.0374(12) Uani 1 1 d . . . . .
O52C O 0.7004(3) 0.69901(16) 0.60172(14) 0.0420(13) Uani 1 1 d . . . . .
O53C O 0.6718(3) 0.71447(16) 0.65075(17) 0.0476(15) Uani 1 1 d . . . . .
O6C O 0.9220(2) 0.55610(14) 0.73400(12) 0.0311(11) Uani 1 1 d . . . . .
H6CA H 0.886789 0.553633 0.721716 0.047 Uiso 1 1 calc R U . . .
C60C C 0.9015(3) 0.6187(2) 0.69658(19) 0.0344(17) Uani 1 1 d . . . . .
H60E H 0.924488 0.638512 0.689086 0.041 Uiso 1 1 calc R U . . .
H60F H 0.916280 0.595076 0.690061 0.041 Uiso 1 1 calc R U . . .
C61C C 0.9242(3) 0.5880(2) 0.75089(19) 0.0310(16) Uani 1 1 d . . . . .
C62C C 0.9340(3) 0.5890(2) 0.78427(19) 0.0305(16) Uani 1 1 d . . . . .
C63C C 0.9381(3) 0.6231(2) 0.7985(2) 0.0312(16) Uani 1 1 d . . . . .
H63C H 0.945755 0.624635 0.821013 0.037 Uiso 1 1 calc R U . . .
C64C C 0.9315(3) 0.65498(18) 0.78065(18) 0.0339(17) Uani 1 1 d D . . . .
C65C C 0.9195(3) 0.6538(2) 0.7481(2) 0.0364(18) Uani 1 1 d . . . . .
H65C H 0.914030 0.675791 0.736121 0.044 Uiso 1 1 calc R U . . .
C66C C 0.9152(3) 0.6200(2) 0.73275(18) 0.0306(15) Uani 1 1 d . . . . .
S6C S 0.94440(10) 0.69682(5) 0.80183(5) 0.0428(5) Uani 1 1 d D . . . .
O61C O 0.9546(5) 0.7246(3) 0.7789(3) 0.053(3) Uani 0.5 1 d D U P G 1
O62C O 0.8888(4) 0.7035(3) 0.8119(3) 0.052(3) Uani 0.5 1 d D U P G 1
O63C O 0.9988(4) 0.6923(3) 0.8278(2) 0.054(3) Uani 0.5 1 d D U P G 1
O64C O 0.9117(6) 0.7250(3) 0.7816(3) 0.081(5) Uani 0.5 1 d D U P G 2
O65C O 0.9215(6) 0.6905(4) 0.8303(2) 0.078(5) Uani 0.5 1 d D U P G 2
O66C O 1.0111(3) 0.7013(4) 0.8102(3) 0.057(3) Uani 0.5 1 d D U P G 2
O7C O 0.8404(2) 0.51765(14) 0.76650(12) 0.0316(11) Uani 1 1 d . . . . .
H7CA H 0.865400 0.531432 0.760592 0.047 Uiso 1 1 calc R U . . .
C70C C 0.9366(3) 0.5556(2) 0.80541(18) 0.0298(15) Uani 1 1 d . . . . .
H70E H 0.945838 0.533627 0.794105 0.036 Uiso 1 1 calc R U . . .
H70F H 0.969943 0.558678 0.825039 0.036 Uiso 1 1 calc R U . . .
C71C C 0.8281(3) 0.53135(18) 0.79311(17) 0.0266(14) Uani 1 1 d . . . . .
C72C C 0.7705(3) 0.52713(18) 0.80022(17) 0.0284(15) Uani 1 1 d . . . . .
C73C C 0.7614(3) 0.54217(19) 0.82832(17) 0.0291(15) Uani 1 1 d . . . . .
H73C H 0.722876 0.539519 0.833445 0.035 Uiso 1 1 calc R U . . .
C74C C 0.8095(4) 0.56116(19) 0.84888(18) 0.0297(15) Uani 1 1 d . . . . .
C75C C 0.8667(3) 0.56553(18) 0.84177(17) 0.0270(14) Uani 1 1 d . . . . .
H75C H 0.898692 0.578728 0.855855 0.032 Uiso 1 1 calc R U . . .
C76C C 0.8763(3) 0.55045(19) 0.81403(18) 0.0292(15) Uani 1 1 d . . . . .
S7C S 0.80018(9) 0.57923(5) 0.88493(4) 0.0308(4) Uani 1 1 d . . . . .
O71C O 0.7361(2) 0.57344(15) 0.88498(13) 0.0340(11) Uani 1 1 d . . . . .
O72C O 0.8433(3) 0.55968(17) 0.91053(13) 0.0430(14) Uani 1 1 d . . . . .
O73C O 0.8159(3) 0.61797(14) 0.88485(14) 0.0391(13) Uani 1 1 d . . . . .
O8C O 0.7339(2) 0.51163(14) 0.71431(12) 0.0313(11) Uani 1 1 d . . . . .
H8CA H 0.766406 0.509982 0.728873 0.047 Uiso 1 1 calc R U . . .
C80C C 0.7177(3) 0.5083(2) 0.77736(18) 0.0315(16) Uani 1 1 d . . . . .
H80E H 0.688671 0.498349 0.789128 0.038 Uiso 1 1 calc R U . . .
H80F H 0.733417 0.487599 0.766909 0.038 Uiso 1 1 calc R U . . .
C81C C 0.6962(3) 0.53792(19) 0.72224(18) 0.0269(15) Uani 1 1 d . . . . .
C82C C 0.6705(3) 0.56558(19) 0.70092(17) 0.0266(14) Uani 1 1 d . . . . .
C83C C 0.6320(3) 0.5914(2) 0.70961(17) 0.0278(15) Uani 1 1 d . . . . .
H83C H 0.614519 0.610462 0.695284 0.033 Uiso 1 1 calc R U . . .
C84C C 0.6192(3) 0.5892(2) 0.73918(18) 0.0279(15) Uani 1 1 d . . . . .
C85C C 0.6452(3) 0.5615(2) 0.76066(18) 0.0289(15) Uani 1 1 d . . . . .
H85C H 0.636383 0.560278 0.780964 0.035 Uiso 1 1 calc R U . . .
C86C C 0.6840(3) 0.53568(19) 0.75206(17) 0.0265(14) Uani 1 1 d . . . . .
S8C S 0.56807(9) 0.62143(5) 0.74922(5) 0.0334(4) Uani 1 1 d . . . . .
O81C O 0.5830(3) 0.62286(16) 0.78412(14) 0.0409(13) Uani 1 1 d D . . . .
O82C O 0.5809(3) 0.65579(17) 0.73516(17) 0.0525(16) Uani 1 1 d . . . . .
O83C O 0.5065(3) 0.60710(18) 0.73531(15) 0.0460(14) Uani 1 1 d . . . . .
C1C C 0.8606(4) 0.8105(2) 0.7987(2) 0.0414(19) Uani 1 1 d . . . . .
C2C C 0.8151(4) 0.7847(2) 0.7991(2) 0.0373(18) Uani 1 1 d . . . . .
H2C H 0.821065 0.767574 0.816114 0.045 Uiso 1 1 calc R U . . .
C3C C 0.7606(4) 0.7835(2) 0.7747(2) 0.0387(18) Uani 1 1 d . . . . .
C4C C 0.7519(5) 0.8089(3) 0.7501(2) 0.050(2) Uani 1 1 d . . . . .
H4C H 0.714676 0.808930 0.733758 0.060 Uiso 1 1 calc R U . . .
C5C C 0.7985(5) 0.8347(2) 0.7495(2) 0.049(2) Uani 1 1 d . . . . .
H5C H 0.793583 0.851451 0.732233 0.059 Uiso 1 1 calc R U . . .
C6C C 0.8510(5) 0.8355(2) 0.7739(2) 0.046(2) Uani 1 1 d . . . . .
H6C H 0.881502 0.853494 0.773742 0.056 Uiso 1 1 calc R U . . .
C01C C 0.9183(4) 0.8121(3) 0.8251(2) 0.043(2) Uani 1 1 d . . . . .
H01E H 0.935048 0.787129 0.829928 0.052 Uiso 1 1 calc R U . . .
H01F H 0.949630 0.826995 0.818264 0.052 Uiso 1 1 calc R U . . .
N01C N 0.9059(3) 0.82829(18) 0.85390(16) 0.0339(14) Uani 1 1 d . . . . .
C02C C 0.9089(4) 0.8112(2) 0.8812(2) 0.0402(19) Uani 1 1 d . . . . .
H02C H 0.919787 0.786245 0.885446 0.048 Uiso 1 1 calc R U . . .
N02C N 0.8943(3) 0.83422(19) 0.90179(17) 0.0377(15) Uani 1 1 d . . . . .
C03C C 0.8814(4) 0.8675(2) 0.8872(2) 0.0368(17) Uani 1 1 d . . . . .
H03C H 0.869568 0.889007 0.896387 0.044 Uiso 1 1 calc R U . . .
C04C C 0.8888(4) 0.8639(2) 0.8571(2) 0.0376(18) Uani 1 1 d . . . . .
H04C H 0.883185 0.882559 0.841346 0.045 Uiso 1 1 calc R U . . .
C05C C 0.8890(4) 0.8250(3) 0.9340(2) 0.046(2) Uani 1 1 d . . . . .
H05G H 0.904682 0.845403 0.948485 0.069 Uiso 1 1 calc R U . . .
H05H H 0.913063 0.802967 0.941508 0.069 Uiso 1 1 calc R U . . .
H05I H 0.845686 0.820650 0.933589 0.069 Uiso 1 1 calc R U . . .
C91C C 0.7113(4) 0.7563(2) 0.7756(2) 0.048(2) Uani 1 1 d . . . . .
H91E H 0.671276 0.765852 0.763052 0.057 Uiso 1 1 calc R U . . .
H91F H 0.708543 0.753236 0.797863 0.057 Uiso 1 1 calc R U . . .
N91C N 0.7233(4) 0.7200(2) 0.76256(19) 0.0452(17) Uani 1 1 d . . . . .
C92C C 0.7450(4) 0.6913(2) 0.7793(3) 0.044(2) Uani 1 1 d . . . . .
H92C H 0.755619 0.689731 0.801833 0.053 Uiso 1 1 calc R U . . .
N92C N 0.7496(4) 0.6646(2) 0.7594(2) 0.053(2) Uani 1 1 d . . . . .
C93C C 0.7304(7) 0.6769(3) 0.7302(3) 0.077(3) Uani 1 1 d . U . . .
H93C H 0.729305 0.663275 0.711376 0.093 Uiso 1 1 calc R U . . .
C94C C 0.7127(8) 0.7116(3) 0.7311(3) 0.082(4) Uani 1 1 d . U . . .
H94C H 0.696094 0.727117 0.713521 0.099 Uiso 1 1 calc R U . . .
C95C C 0.7724(5) 0.6275(3) 0.7685(4) 0.073(4) Uani 1 1 d . . . . .
H95G H 0.784689 0.625618 0.791794 0.110 Uiso 1 1 calc R U . . .
H95H H 0.807902 0.622452 0.759872 0.110 Uiso 1 1 calc R U . . .
H95I H 0.739679 0.609778 0.760012 0.110 Uiso 1 1 calc R U . . .
P1 P 0.50263(9) 0.54207(7) 0.25546(5) 0.0420(5) Uani 1 1 d . . . . .
C111 C 0.4410(4) 0.5746(3) 0.2499(2) 0.050(2) Uani 1 1 d . . . . .
C112 C 0.3879(4) 0.5658(3) 0.2594(2) 0.045(2) Uani 1 1 d . . . . .
H112 H 0.386124 0.544167 0.271234 0.053 Uiso 1 1 calc R U . . .
C113 C 0.3376(4) 0.5892(3) 0.2512(2) 0.045(2) Uani 1 1 d . . . . .
H113 H 0.301118 0.583205 0.257480 0.054 Uiso 1 1 calc R U . . .
C114 C 0.3395(5) 0.6207(3) 0.2343(2) 0.055(2) Uani 1 1 d . . . . .
H114 H 0.304811 0.636499 0.229353 0.066 Uiso 1 1 calc R U . . .
C115 C 0.3932(5) 0.6296(3) 0.2242(3) 0.060(3) Uani 1 1 d . . . . .
H115 H 0.394518 0.650950 0.211915 0.072 Uiso 1 1 calc R U . . .
C116 C 0.4435(5) 0.6065(3) 0.2326(3) 0.063(3) Uani 1 1 d . . . . .
H116 H 0.480215 0.612522 0.226542 0.076 Uiso 1 1 calc R U . . .
C121 C 0.5726(4) 0.5646(2) 0.25373(19) 0.0383(18) Uani 1 1 d . . . . .
C122 C 0.5892(4) 0.5979(3) 0.2697(2) 0.046(2) Uani 1 1 d . . . . .
H122 H 0.561016 0.610143 0.279269 0.055 Uiso 1 1 calc R U . . .
C123 C 0.6463(4) 0.6130(2) 0.2713(2) 0.046(2) Uani 1 1 d . . . . .
H123 H 0.657460 0.635710 0.281740 0.055 Uiso 1 1 calc R U . . .
C124 C 0.6877(4) 0.5945(2) 0.2575(2) 0.0428(19) Uani 1 1 d . . . . .
H124 H 0.727137 0.604741 0.258850 0.051 Uiso 1 1 calc R U . . .
C125 C 0.6719(4) 0.5613(2) 0.2419(2) 0.0381(18) Uani 1 1 d . . . . .
H125 H 0.700524 0.548817 0.232874 0.046 Uiso 1 1 calc R U . . .
C126 C 0.6136(4) 0.5466(2) 0.2397(2) 0.0391(18) Uani 1 1 d . . . . .
H126 H 0.602044 0.524257 0.228648 0.047 Uiso 1 1 calc R U . . .
C131 C 0.5173(4) 0.5182(3) 0.2931(2) 0.0400(19) Uani 1 1 d . . . . .
C132 C 0.5727(4) 0.5241(2) 0.31583(19) 0.0372(18) Uani 1 1 d . . . . .
H132 H 0.601426 0.541621 0.312110 0.045 Uiso 1 1 calc R U . . .
C133 C 0.5854(4) 0.5037(2) 0.34447(19) 0.0369(18) Uani 1 1 d . . . . .
H133 H 0.623003 0.507307 0.360078 0.044 Uiso 1 1 calc R U . . .
C134 C 0.5436(4) 0.4791(3) 0.3495(2) 0.0412(19) Uani 1 1 d . . . . .
H134 H 0.552005 0.465978 0.369069 0.049 Uiso 1 1 calc R U . . .
C135 C 0.4896(4) 0.4725(3) 0.3273(2) 0.047(2) Uani 1 1 d . . . . .
H135 H 0.461490 0.454885 0.331378 0.056 Uiso 1 1 calc R U . . .
C136 C 0.4756(4) 0.4917(3) 0.2986(2) 0.047(2) Uani 1 1 d . . . . .
H136 H 0.438511 0.486867 0.282931 0.056 Uiso 1 1 calc R U . . .
C141 C 0.4815(4) 0.5093(3) 0.2240(2) 0.045(2) Uani 1 1 d . . . . .
C142 C 0.4429(4) 0.5211(3) 0.1948(2) 0.054(2) Uani 1 1 d . . . . .
H142 H 0.427427 0.545383 0.192063 0.064 Uiso 1 1 calc R U . . .
C143 C 0.4284(5) 0.4957(4) 0.1700(2) 0.061(3) Uani 1 1 d . . . . .
H143 H 0.401363 0.502627 0.150283 0.074 Uiso 1 1 calc R U . . .
C144 C 0.4523(5) 0.4610(4) 0.1734(2) 0.064(3) Uani 1 1 d . . . . .
H144 H 0.442271 0.444521 0.155889 0.077 Uiso 1 1 calc R U . . .
C145 C 0.4918(4) 0.4491(3) 0.2025(2) 0.055(3) Uani 1 1 d . . . . .
H145 H 0.508186 0.424995 0.204921 0.066 Uiso 1 1 calc R U . . .
C146 C 0.5054(4) 0.4741(3) 0.2274(2) 0.045(2) Uani 1 1 d . . . . .
H146 H 0.531773 0.466999 0.247170 0.054 Uiso 1 1 calc R U . . .
P2 P 0.83292(9) 0.54428(5) 0.58723(4) 0.0291(4) Uani 1 1 d . . . . .
C211 C 0.7707(4) 0.5767(2) 0.58139(18) 0.0320(16) Uani 1 1 d . . . . .
C212 C 0.7171(4) 0.5679(2) 0.59077(19) 0.0371(17) Uani 1 1 d . . . . .
H212 H 0.715553 0.546506 0.603019 0.045 Uiso 1 1 calc R U . . .
C213 C 0.6662(4) 0.5907(2) 0.58197(19) 0.0373(18) Uani 1 1 d . . . . .
H213 H 0.629366 0.584691 0.587929 0.045 Uiso 1 1 calc R U . . .
C214 C 0.6687(4) 0.6221(2) 0.5646(2) 0.0402(19) Uani 1 1 d . . . . .
H214 H 0.633775 0.637653 0.558777 0.048 Uiso 1 1 calc R U . . .
C215 C 0.7221(4) 0.6309(2) 0.5557(2) 0.043(2) Uani 1 1 d . . . . .
H215 H 0.723772 0.652496 0.543803 0.052 Uiso 1 1 calc R U . . .
C216 C 0.7729(4) 0.6083(2) 0.5641(2) 0.0393(18) Uani 1 1 d . . . . .
H216 H 0.809465 0.614422 0.557979 0.047 Uiso 1 1 calc R U . . .
C221 C 0.9031(4) 0.5672(2) 0.5872(2) 0.0365(17) Uani 1 1 d . . . . .
C222 C 0.9178(4) 0.6001(2) 0.6041(2) 0.044(2) Uani 1 1 d . . . . .
H222 H 0.888242 0.612192 0.612861 0.053 Uiso 1 1 calc R U . . .
C223 C 0.9764(5) 0.6148(3) 0.6078(2) 0.051(2) Uani 1 1 d . . . . .
H223 H 0.987250 0.637144 0.618998 0.061 Uiso 1 1 calc R U . . .
C224 C 1.0191(4) 0.5965(2) 0.5951(2) 0.053(3) Uani 1 1 d . . . . .
H224 H 1.059479 0.606238 0.598355 0.064 Uiso 1 1 calc R U . . .
C225 C 1.0047(4) 0.5646(3) 0.5778(2) 0.044(2) Uani 1 1 d . . . . .
H225 H 1.034477 0.552903 0.568891 0.053 Uiso 1 1 calc R U . . .
C226 C 0.9458(4) 0.5497(2) 0.5735(2) 0.0364(17) Uani 1 1 d . . . . .
H226 H 0.934813 0.528015 0.561328 0.044 Uiso 1 1 calc R U . . .
C231 C 0.8463(4) 0.5202(2) 0.62480(18) 0.0318(16) Uani 1 1 d . . . . .
C232 C 0.9018(4) 0.5250(2) 0.64725(18) 0.0323(16) Uani 1 1 d . . . . .
H232 H 0.931676 0.541411 0.643086 0.039 Uiso 1 1 calc R U . . .
C233 C 0.9140(4) 0.5056(2) 0.67618(19) 0.0367(17) Uani 1 1 d . . . . .
H233 H 0.952505 0.508245 0.691275 0.044 Uiso 1 1 calc R U . . .
C234 C 0.8695(4) 0.4827(2) 0.6824(2) 0.043(2) Uani 1 1 d . . . . .
H234 H 0.876542 0.470545 0.702350 0.051 Uiso 1 1 calc R U . . .
C235 C 0.8142(5) 0.4774(2) 0.6596(2) 0.046(2) Uani 1 1 d . . . . .
H235 H 0.784285 0.461072 0.663919 0.055 Uiso 1 1 calc R U . . .
C236 C 0.8026(4) 0.4956(2) 0.6309(2) 0.0408(19) Uani 1 1 d . . . . .
H236 H 0.765166 0.491583 0.615326 0.049 Uiso 1 1 calc R U . . .
C241 C 0.8132(3) 0.5117(2) 0.55514(17) 0.0284(15) Uani 1 1 d . . . . .
C242 C 0.7736(4) 0.5221(2) 0.52667(19) 0.0347(17) Uani 1 1 d . . . . .
H242 H 0.757008 0.546122 0.524137 0.042 Uiso 1 1 calc R U . . .
C243 C 0.7581(4) 0.4969(2) 0.50154(19) 0.0369(17) Uani 1 1 d . . . . .
H243 H 0.730135 0.503645 0.482077 0.044 Uiso 1 1 calc R U . . .
C244 C 0.7835(4) 0.4623(2) 0.50513(19) 0.0350(17) Uani 1 1 d . . . . .
H244 H 0.773174 0.445226 0.488125 0.042 Uiso 1 1 calc R U . . .
C245 C 0.8244(4) 0.4524(2) 0.5338(2) 0.0384(18) Uani 1 1 d . . . . .
H245 H 0.842932 0.428914 0.536014 0.046 Uiso 1 1 calc R U . . .
C246 C 0.8379(3) 0.4768(2) 0.55900(18) 0.0298(15) Uani 1 1 d . . . . .
H246 H 0.864078 0.469612 0.578842 0.036 Uiso 1 1 calc R U . . .
P3 P 1.16582(9) 0.54431(5) 0.91981(5) 0.0311(4) Uani 1 1 d . . . . .
C311 C 1.1042(4) 0.5762(2) 0.91496(19) 0.0356(17) Uani 1 1 d . . . . .
C312 C 1.0508(4) 0.5666(2) 0.92411(19) 0.0375(18) Uani 1 1 d . . . . .
H312 H 1.049910 0.544893 0.936011 0.045 Uiso 1 1 calc R U . . .
C313 C 0.9992(4) 0.5888(3) 0.9158(2) 0.044(2) Uani 1 1 d . . . . .
H313 H 0.962813 0.582033 0.921820 0.053 Uiso 1 1 calc R U . . .
C314 C 1.0005(5) 0.6209(3) 0.8987(2) 0.055(3) Uani 1 1 d . . . . .
H314 H 0.965014 0.636094 0.893175 0.066 Uiso 1 1 calc R U . . .
C315 C 1.0534(6) 0.6307(3) 0.8899(3) 0.062(3) Uani 1 1 d . . . . .
H315 H 1.054484 0.652699 0.878399 0.074 Uiso 1 1 calc R U . . .
C316 C 1.1044(5) 0.6085(2) 0.8978(2) 0.047(2) Uani 1 1 d . . . . .
H316 H 1.140471 0.615325 0.891492 0.057 Uiso 1 1 calc R U . . .
C321 C 1.2362(4) 0.5673(2) 0.91864(19) 0.0380(18) Uani 1 1 d . . . . .
C322 C 1.2778(4) 0.5493(2) 0.90547(19) 0.0377(18) Uani 1 1 d . . . . .
H322 H 1.265935 0.527402 0.893716 0.045 Uiso 1 1 calc R U . . .
C323 C 1.3372(4) 0.5630(3) 0.9093(2) 0.047(2) Uani 1 1 d . . . . .
H323 H 1.365895 0.550626 0.900156 0.057 Uiso 1 1 calc R U . . .
C324 C 1.3537(5) 0.5946(3) 0.9266(2) 0.056(3) Uani 1 1 d . . . . .
H324 H 1.394643 0.603357 0.929984 0.068 Uiso 1 1 calc R U . . .
C325 C 1.3116(5) 0.6141(3) 0.9392(2) 0.058(3) Uani 1 1 d . . . . .
H325 H 1.322978 0.636612 0.949961 0.070 Uiso 1 1 calc R U . . .
C326 C 1.2531(5) 0.5999(2) 0.9355(2) 0.048(2) Uani 1 1 d . . . . .
H326 H 1.224287 0.612264 0.944532 0.058 Uiso 1 1 calc R U . . .
C331 C 1.1822(3) 0.5190(2) 0.95710(18) 0.0303(15) Uani 1 1 d . . . . .
C332 C 1.2368(4) 0.5250(2) 0.97976(19) 0.0361(17) Uani 1 1 d . . . . .
H332 H 1.264689 0.543211 0.976292 0.043 Uiso 1 1 calc R U . . .
C333 C 1.2510(4) 0.5045(3) 1.00747(19) 0.0403(19) Uani 1 1 d . . . . .
H333 H 1.288675 0.508498 1.022919 0.048 Uiso 1 1 calc R U . . .
C334 C 1.2108(4) 0.4786(2) 1.01254(19) 0.0396(19) Uani 1 1 d . . . . .
H334 H 1.220631 0.464653 1.031615 0.047 Uiso 1 1 calc R U . . .
C335 C 1.1563(4) 0.4725(2) 0.9903(2) 0.0412(19) Uani 1 1 d . . . . .
H335 H 1.128540 0.454483 0.994267 0.049 Uiso 1 1 calc R U . . .
C336 C 1.1414(4) 0.4922(2) 0.9623(2) 0.0374(18) Uani 1 1 d . . . . .
H336 H 1.104001 0.487640 0.946848 0.045 Uiso 1 1 calc R U . . .
C341 C 1.1448(3) 0.5123(2) 0.88751(18) 0.0305(15) Uani 1 1 d . . . . .
C342 C 1.1075(4) 0.5235(2) 0.8588(2) 0.0395(18) Uani 1 1 d . . . . .
H342 H 1.091380 0.547639 0.856431 0.047 Uiso 1 1 calc R U . . .
C343 C 1.0935(4) 0.4991(3) 0.8332(2) 0.044(2) Uani 1 1 d . . . . .
H343 H 1.067135 0.506443 0.813465 0.053 Uiso 1 1 calc R U . . .
C344 C 1.1179(4) 0.4644(2) 0.8366(2) 0.047(2) Uani 1 1 d . . . . .
H344 H 1.108087 0.447885 0.819201 0.057 Uiso 1 1 calc R U . . .
C345 C 1.1565(4) 0.4533(2) 0.8651(2) 0.0422(19) Uani 1 1 d . . . . .
H345 H 1.174092 0.429522 0.866981 0.051 Uiso 1 1 calc R U . . .
C346 C 1.1697(4) 0.4770(2) 0.89099(18) 0.0328(16) Uani 1 1 d . . . . .
H346 H 1.195257 0.469297 0.910824 0.039 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1784(2) 0.73513(11) 0.46204(15) 0.0626(14) Uani 0.5 1 d . . P H 1
Na1 Na 0.6431(3) 0.49313(16) 0.42913(14) 0.0312(12) Uani 0.5 1 d . . P . .
O01W O 0.6883(2) 0.98940(17) 0.40575(15) 0.0424(14) Uani 1 1 d . . . . .
O02W O 0.9728(3) 0.49289(16) 0.75740(14) 0.0412(13) Uani 1 1 d . . . . .
O03W O 0.7111(3) 0.76215(17) 0.51644(15) 0.0462(14) Uani 1 1 d . . . . .
O04W O 0.8755(3) 0.60204(16) 0.96637(15) 0.0452(14) Uani 1 1 d . . . . .
O05W O 0.9188(3) 1.01247(18) 0.99084(17) 0.0526(16) Uani 1 1 d . . . . .
O06W O 0.7727(3) 0.86331(19) 0.52025(16) 0.0529(16) Uani 1 1 d . . . . .
O07W O 0.6975(3) 0.7957(2) 0.67050(17) 0.0540(16) Uani 1 1 d . . . . .
O08W O 0.1163(3) 0.91538(19) 0.02551(17) 0.0539(16) Uani 1 1 d . . . . .
O09W O 0.6184(4) 0.8046(2) 0.41538(16) 0.066(2) Uani 1 1 d . . . . .
O10W O 0.5903(4) 0.71848(19) 0.54953(19) 0.065(2) Uani 1 1 d . . . . .
O17W O 0.5243(4) 0.7538(2) 0.40335(17) 0.070(2) Uani 1 1 d . . . . .
O18W O 0.7072(3) 0.6969(3) 0.84668(17) 0.075(3) Uani 1 1 d . . . . .
O19W O 0.3433(4) 0.8632(2) 0.1344(2) 0.076(2) Uani 1 1 d . . . . .
O20W O 0.7282(5) 0.8923(2) 0.4606(2) 0.087(3) Uani 1 1 d . . . . .
O27W O 0.8513(5) 0.8703(2) 0.6700(2) 0.081(3) Uani 1 1 d . . . . .
O28W O 0.0395(4) 0.6920(3) 0.5047(2) 0.078(2) Uani 1 1 d D . . . .
O29W O 0.2967(5) 0.6142(3) 0.5486(2) 0.090(3) Uani 1 1 d D . . . .
O30W O 0.1878(5) 0.8661(3) 0.0018(2) 0.092(3) Uani 1 1 d . . . . .
O39W O 0.2445(4) 0.8013(3) 0.4707(2) 0.094(3) Uani 1 1 d . . . . .
O40W O 0.6252(5) 0.6214(3) 0.8850(3) 0.102(3) Uani 1 1 d D U . . .
O48W O 0.7463(5) 0.9912(3) 0.6805(3) 0.089(3) Uani 1 1 d D U . . .
O49W O 0.4774(6) 0.6826(3) 0.5283(2) 0.106(4) Uani 1 1 d D . . . .
O50W O 0.5222(6) 0.8717(3) 0.3361(3) 0.104(3) Uani 1 1 d . . . . .
O57W O 0.9591(6) 0.8853(3) 0.7142(3) 0.108(4) Uani 1 1 d . . . . .
O58W O 0.9360(5) 0.7239(3) 0.8853(3) 0.103(3) Uani 1 1 d D U . . .
O59W O 0.4558(5) 0.9263(3) 0.3580(3) 0.107(3) Uani 1 1 d D . . . .
O60W O 0.3678(5) 0.7985(3) 0.3388(3) 0.102(3) Uani 1 1 d . U . . .
O67W O 0.4626(5) 0.6285(3) 0.6711(3) 0.075(3) Uiso 0.75 1 d . . P I 1
O68W O 0.5447(7) 0.6279(4) 0.6310(4) 0.057(3) Uiso 0.5 1 d . . P J 1
O69W O 0.2337(17) 0.6347(10) 0.2869(9) 0.077(9) Uiso 0.25 1 d . . P K 1
O67' O 0.4462(16) 0.6052(10) 0.6704(8) 0.071(8) Uiso 0.25 1 d . . P L 2
O68' O 0.5390(8) 0.6085(5) 0.6343(4) 0.068(4) Uiso 0.5 1 d . . P M 2
O69' O 0.2154(6) 0.6173(4) 0.2987(3) 0.084(3) Uiso 0.75 1 d . . P N 2
O70W O 0.1015(6) 0.7304(5) 0.2280(3) 0.143(6) Uani 1 1 d . . . . .
O71W O 0.9499(8) 0.6939(5) 1.0306(4) 0.074(4) Uiso 0.5 1 d . . P O 1
O72W O 0.410(2) 0.9937(7) 0.3522(11) 0.21(2) Uiso 0.5 1 d D . P P 1
O73W O 0.9277(7) 0.7829(4) 0.7393(3) 0.056(3) Uiso 0.5 1 d . . P Q 1
O74W O 0.0347(6) 0.6837(4) 0.1875(3) 0.078(3) Uiso 0.6667 1 d D . P R 1
O71' O 0.9531(7) 0.6743(4) 1.0210(4) 0.060(4) Uiso 0.5 1 d . . P S 2
O72' O 0.4033(9) 0.9907(5) 0.3377(5) 0.069(4) Uiso 0.5 1 d . . P T 2
O73' O 0.8941(10) 0.7674(5) 0.7359(5) 0.085(5) Uiso 0.5 1 d . . P U 2
O74' O -0.0186(12) 0.6889(7) 0.2072(6) 0.072(6) Uiso 0.3333 1 d . . P V 2
O75W O 0.027(2) 0.6153(8) 0.1640(11) 0.24(2) Uiso 0.5 1 d D . P . .
O76W O 0.8149(7) 0.6658(4) 0.8413(4) 0.140(5) Uani 1 1 d . . . . .
O77W O 0.4676(14) 0.7197(9) 0.6602(7) 0.087(8) Uiso 0.3333 1 d . . P W 1
O78W O 0.2857(7) 0.6929(4) 0.4760(4) 0.086(4) Uiso 0.6667 1 d D . P X 1
O79W O 0.619(8) 0.5749(12) 0.8344(5) 0.36(2) Uani 0.20(3) 1 d D U P Y 1
O80W O 0.1426(9) 0.7307(7) 0.5211(6) 0.116(8) Uiso 0.5 1 d D . P Z 1
O81W O 0.3164(9) 0.7328(5) 0.2077(5) 0.114(6) Uiso 0.6667 1 d . . P A 1
O77' O 0.5052(7) 0.7394(4) 0.6434(4) 0.091(4) Uiso 0.6667 1 d . . P B 2
O78' O 0.2409(15) 0.7007(9) 0.4548(8) 0.096(9) Uiso 0.3333 1 d . . P C 2
O79' O 0.669(2) 0.6161(14) 0.8348(7) 0.36(2) Uani 0.80(3) 1 d D . P Y 2
O80' O 0.1621(8) 0.7026(5) 0.5187(4) 0.068(4) Uiso 0.5 1 d . . P D 2
O81' O 0.2842(17) 0.7162(14) 0.2193(14) 0.18(2) Uiso 0.3333 1 d D . P E 2
O82W O 0.1770(9) 0.6800(4) 0.1973(5) 0.193(7) Uani 1 1 d D U . . .
O83W O 0.1335(7) 0.6016(4) 0.3382(4) 0.092(4) Uiso 0.6667 1 d . . P F 1
O84W O 0.4629(16) 0.8037(9) 0.1931(8) 0.152(11) Uiso 0.5 1 d . . P G 1
O85W O 1.1102(11) 0.7412(6) 0.9103(6) 0.103(7) Uiso 0.5 1 d . . P H 1
O83' O 0.0842(10) 0.5927(6) 0.3453(5) 0.054(5) Uiso 0.3333 1 d . . P I 2
O84' O 0.4382(11) 0.7970(7) 0.1716(6) 0.100(6) Uiso 0.5 1 d . . P J 2
O85' O 1.0468(8) 0.7522(7) 0.9074(6) 0.123(8) Uiso 0.5 1 d D . P K 2
O86W O 0.5363(13) 0.7102(8) 0.6204(7) 0.128(9) Uiso 0.5 1 d . . P L 1
O87W O 0.2473(10) 0.7303(6) 0.2511(5) 0.124(6) Uiso 0.6667 1 d . . P M 1
O88W O 0.0144(10) 0.6080(6) 0.3069(5) 0.100(6) Uiso 0.5 1 d . . P N 1
O89W O -0.006(5) 0.708(3) 0.246(2) 0.15(3) Uiso 0.1667 1 d . . P O 1
O86' O 0.5628(14) 0.6899(8) 0.6113(7) 0.131(9) Uiso 0.5 1 d . . P P 2
O87' O 0.2449(12) 0.6907(8) 0.2575(5) 0.085(8) Uiso 0.3333 1 d D . P Q 2
O88' O 0.7870(9) 0.9226(4) 0.6915(5) 0.090(5) Uiso 0.5 1 d D . P R 2
O89' O 0.0598(9) 0.6047(6) 0.2794(5) 0.091(5) Uiso 0.5 1 d . . P S 2
O90' O 0.0229(9) 0.6637(5) 0.2602(4) 0.046(4) Uiso 0.3333 1 d . . P T 2
O90W O 0.3581(9) 0.6324(6) 0.4899(7) 0.156(11) Uiso 0.5 1 d D . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
P P 0.2955 0.4335 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O21A Gd1 O16W 79.4(2) . .
O21A Gd1 O51B 110.8(2) . .
O16W Gd1 O51B 145.9(2) . .
O21A Gd1 O14W 83.8(2) . .
O16W Gd1 O14W 140.4(2) . .
O51B Gd1 O14W 73.7(2) . .
O21A Gd1 O13W 146.5(2) . .
O16W Gd1 O13W 99.2(2) . .
O51B Gd1 O13W 89.3(2) . .
O14W Gd1 O13W 76.3(2) . .
O21A Gd1 O12W 140.4(2) . .
O16W Gd1 O12W 76.6(2) . .
O51B Gd1 O12W 75.8(2) . .
O14W Gd1 O12W 133.5(2) . .
O13W Gd1 O12W 69.03(19) . .
O21A Gd1 O11W 75.3(3) . .
O16W Gd1 O11W 76.3(2) . .
O51B Gd1 O11W 75.2(2) . .
O14W Gd1 O11W 132.9(2) . .
O13W Gd1 O11W 137.5(2) . .
O12W Gd1 O11W 68.8(2) . .
O21A Gd1 O15W 73.8(2) . .
O16W Gd1 O15W 70.9(2) . .
O51B Gd1 O15W 142.7(2) . .
O14W Gd1 O15W 70.0(2) . .
O13W Gd1 O15W 74.2(2) . .
O12W Gd1 O15W 125.3(2) . .
O11W Gd1 O15W 138.2(2) . .
Gd1 O11W H11Y 107(5) . .
Gd1 O11W H11Z 107(5) . .
H11Y O11W H11Z 109.6(14) . .
Gd1 O12W H12Y 125.1(10) . .
Gd1 O12W H12Z 125.2(10) . .
H12Y O12W H12Z 109.5(14) . .
Gd1 O13W H13Y 121(3) . .
Gd1 O13W H13Z 121(3) . .
H13Y O13W H13Z 109.9(14) . .
Gd1 O14W H14Y 125.1(10) . .
Gd1 O14W H14Z 125.1(10) . .
H14Y O14W H14Z 109.8(14) . .
Gd1 O15W H15Y 105(5) . .
Gd1 O15W H15Z 105(5) . .
H15Y O15W H15Z 109.5(14) . .
Gd1 O16W H16Y 125.3(9) . .
Gd1 O16W H16Z 125.4(9) . .
H16Y O16W H16Z 109.3(14) . .
O51C Gd2 O26W 148.1(2) . .
O51C Gd2 O23W 90.71(19) . .
O26W Gd2 O23W 99.6(2) . .
O51C Gd2 O22W 80.4(3) . .
O26W Gd2 O22W 75.5(3) . .
O23W Gd2 O22W 69.1(2) . .
O51C Gd2 O21W 74.3(2) . .
O26W Gd2 O21W 77.9(2) . .
O23W Gd2 O21W 137.6(2) . .
O22W Gd2 O21W 69.5(2) . .
O51C Gd2 O21B 107.8(2) . .
O26W Gd2 O21B 79.1(2) . .
O23W Gd2 O21B 147.1(2) . .
O22W Gd2 O21B 139.5(2) . .
O21W Gd2 O21B 74.7(2) . .
O51C Gd2 O24W 72.5(2) . .
O26W Gd2 O24W 139.2(2) . .
O23W Gd2 O24W 76.2(2) . .
O22W Gd2 O24W 135.2(3) . .
O21W Gd2 O24W 132.1(2) . .
O21B Gd2 O24W 83.64(19) . .
O51C Gd2 O25W 141.3(2) . .
O26W Gd2 O25W 70.5(2) . .
O23W Gd2 O25W 75.0(2) . .
O22W Gd2 O25W 124.5(3) . .
O21W Gd2 O25W 138.7(2) . .
O21B Gd2 O25W 73.7(2) . .
O24W Gd2 O25W 69.2(2) . .
Gd2 O21W H21Y 115(4) . .
Gd2 O21W H21Z 115(4) . .
H21Y O21W H21Z 109.4(14) . .
Gd2 O22W H22Y 124(2) . .
Gd2 O22W H22Z 124(2) . .
H22Y O22W H22Z 109.4(14) . .
Gd2 O23W H23Y 124.0(18) . .
Gd2 O23W H23Z 123.7(18) . .
H23Y O23W H23Z 109.4(14) . .
Gd2 O24W H24Y 117(3) . .
Gd2 O24W H24Z 117(3) . .
H24Y O24W H24Z 109.8(14) . .
Gd2 O25W H25Y 120(3) . .
Gd2 O25W H25Z 120(3) . .
H25Y O25W H25Z 109.6(14) . .
Gd2 O26W H26Y 125.2(11) . .
Gd2 O26W H26Z 125.1(11) . .
H26Y O26W H26Z 109.5(14) . .
O38W Gd3 O31W 147.2(2) . .
O38W Gd3 O36W 94.4(3) . .
O31W Gd3 O36W 96.7(2) . .
O38W Gd3 O33W 93.0(3) . .
O31W Gd3 O33W 97.7(2) . .
O36W Gd3 O33W 140.5(2) . .
O38W Gd3 O35W 78.4(3) . .
O31W Gd3 O35W 75.9(2) . .
O36W Gd3 O35W 71.9(3) . .
O33W Gd3 O35W 147.4(3) . .
O38W Gd3 O34W 74.2(3) . .
O31W Gd3 O34W 79.1(3) . .
O36W Gd3 O34W 144.9(2) . .
O33W Gd3 O34W 74.1(2) . .
O35W Gd3 O34W 73.3(3) . .
O38W Gd3 O37W 69.7(2) . .
O31W Gd3 O37W 142.9(2) . .
O36W Gd3 O37W 69.7(2) . .
O33W Gd3 O37W 76.77(19) . .
O35W Gd3 O37W 127.1(2) . .
O34W Gd3 O37W 131.7(2) . .
O38W Gd3 O32W 143.3(2) . .
O31W Gd3 O32W 69.5(2) . .
O36W Gd3 O32W 74.9(2) . .
O33W Gd3 O32W 76.1(2) . .
O35W Gd3 O32W 128.1(3) . .
O34W Gd3 O32W 132.8(2) . .
O37W Gd3 O32W 73.6(2) . .
Gd3 O31W H31Y 123(2) . .
Gd3 O31W H31Z 123(2) . .
H31Y O31W H31Z 109.2(14) . .
Gd3 O32W H32Y 124.3(17) . .
Gd3 O32W H32Z 124.7(17) . .
H32Y O32W H32Z 108.8(14) . .
Gd3 O33W H33Y 111.4(10) . .
Gd3 O33W H33Z 111.5(11) . .
H33Y O33W H33Z 109.6(14) . .
Gd3 O34W H34Y 107.3(11) . .
Gd3 O34W H34Z 107.2(11) . .
H34Y O34W H34Z 109.6(14) . .
Gd3 O35W H35Y 108.3(10) . .
Gd3 O35W H35Z 108.3(10) . .
H35Y O35W H35Z 109.6(14) . .
Gd3 O36W H36Y 119(3) . .
Gd3 O36W H36Z 119(3) . .
H36Y O36W H36Z 109.4(14) . .
Gd3 O37W H37Y 106.6(10) . .
Gd3 O37W H37Z 106.8(10) . .
H37Y O37W H37Z 109.3(14) . .
Gd3 O38W H38Y 115.4(12) . .
Gd3 O38W H38Z 115.5(12) . .
H38Y O38W H38Z 109.7(14) . .
O42W Gd4 O46W 70.7(4) . .
O42W Gd4 O44W 135.5(4) . .
O46W Gd4 O44W 80.0(6) . .
O42W Gd4 O11A 75.3(3) . .
O46W Gd4 O11A 136.6(4) . .
O44W Gd4 O11A 143.0(5) . .
O42W Gd4 O47W 120.3(5) . .
O46W Gd4 O47W 143.0(6) . .
O44W Gd4 O47W 68.4(6) . .
O11A Gd4 O47W 78.1(5) . .
O42W Gd4 O41W 76.0(3) . .
O46W Gd4 O41W 73.4(4) . .
O44W Gd4 O41W 126.8(5) . .
O11A Gd4 O41W 72.9(3) . .
O47W Gd4 O41W 141.6(5) . .
O42W Gd4 O45W 147.5(2) . .
O46W Gd4 O45W 109.3(4) . .
O44W Gd4 O45W 73.6(4) . .
O11A Gd4 O45W 86.0(3) . .
O47W Gd4 O45W 80.2(5) . .
O41W Gd4 O45W 73.2(3) . .
O42W Gd4 O43W 71.5(3) . .
O46W Gd4 O43W 92.8(5) . .
O44W Gd4 O43W 77.4(5) . .
O11A Gd4 O43W 101.2(4) . .
O47W Gd4 O43W 62.7(5) . .
O41W Gd4 O43W 147.3(4) . .
O45W Gd4 O43W 139.3(4) . .
Gd4 O41W H41Y 111.3(10) . .
Gd4 O41W H41Z 111.3(10) . .
H41Y O41W H41Z 109.3(14) . .
Gd4 O42W H42Y 118.8(11) . .
Gd4 O42W H42Z 119.1(11) . .
H42Y O42W H42Z 109.4(14) . .
Gd4 O43W H43Y 111.1(10) . .
Gd4 O43W H43Z 110.7(10) . .
H43Y O43W H43Z 109.0(14) . .
Gd4 O44W H44Y 111.9(10) . .
Gd4 O44W H44Z 111.8(10) . .
H44Y O44W H44Z 109.4(14) . .
Gd4 O45W H45Y 111.4(10) . .
Gd4 O45W H45Z 111.4(10) . .
H45Y O45W H45Z 109.5(14) . .
Gd4 O46W H46Y 112.4(10) . .
Gd4 O46W H46Z 112.2(10) . .
H46Y O46W H46Z 109.3(14) . .
Gd4 O47W H47Y 111.8(10) . .
Gd4 O47W H47Z 111.7(10) . .
H47Y O47W H47Z 109.9(14) . .
O56W Gd5 O41B 107.4(7) . .
O56W Gd5 O51W 97.0(7) . .
O41B Gd5 O51W 119.9(4) . .
O56W Gd5 O55W 92.0(8) . .
O41B Gd5 O55W 148.6(4) . .
O51W Gd5 O55W 80.5(5) . .
O56W Gd5 O52W 171.2(6) . .
O41B Gd5 O52W 77.0(3) . .
O51W Gd5 O52W 74.3(4) . .
O55W Gd5 O52W 87.4(6) . .
O56W Gd5 O62A 47.8(6) . 4_576
O41B Gd5 O62A 89.1(4) . 4_576
O51W Gd5 O62A 141.8(4) . 4_576
O55W Gd5 O62A 86.0(6) . 4_576
O52W Gd5 O62A 140.8(4) . 4_576
O56W Gd5 O53W 58.7(7) . .
O41B Gd5 O53W 68.9(3) . .
O51W Gd5 O53W 79.8(5) . .
O55W Gd5 O53W 141.9(5) . .
O52W Gd5 O53W 117.7(4) . .
O62A Gd5 O53W 89.8(4) 4_576 .
O56W Gd5 O54W 118.4(6) . .
O41B Gd5 O54W 77.5(4) . .
O51W Gd5 O54W 134.7(5) . .
O55W Gd5 O54W 71.5(5) . .
O52W Gd5 O54W 69.6(5) . .
O62A Gd5 O54W 71.6(4) 4_576 .
O53W Gd5 O54W 141.8(4) . .
O62W Gd6 O63W 77.0(13) . .
O62W Gd6 O66W 79.2(14) . .
O63W Gd6 O66W 79.1(9) . .
O62W Gd6 O65W 148.2(12) . .
O63W Gd6 O65W 112.1(11) . .
O66W Gd6 O65W 73.1(11) . .
O62W Gd6 O64W 67.5(12) . .
O63W Gd6 O64W 70.0(9) . .
O66W Gd6 O64W 138.5(10) . .
O65W Gd6 O64W 144.2(10) . .
O62W Gd6 O61W 125.7(12) . .
O63W Gd6 O61W 48.7(9) . .
O66W Gd6 O61W 90.9(9) . .
O65W Gd6 O61W 70.9(9) . .
O64W Gd6 O61W 89.1(8) . .
O62W Gd6 O41B 105.8(13) . .
O63W Gd6 O41B 133.2(6) . .
O66W Gd6 O41B 147.7(8) . .
O65W Gd6 O41B 90.0(8) . .
O64W Gd6 O41B 68.6(7) . .
O61W Gd6 O41B 109.8(5) . .
C11A O1A H1AA 109.5 . .
C16A C10A C42A 111.9(6) . .
C16A C10A H10A 109.2 . .
C42A C10A H10A 109.2 . .
C16A C10A H10B 109.2 . .
C42A C10A H10B 109.2 . .
H10A C10A H10B 107.9 . .
O1A C11A C12A 116.9(8) . .
O1A C11A C16A 121.3(8) . .
C12A C11A C16A 121.8(10) . .
C13A C12A C11A 119.4(9) . .
C13A C12A C20A 120.3(9) . .
C11A C12A C20A 120.4(10) . .
C12A C13A C14A 120.0(9) . .
C12A C13A H13A 120.0 . .
C14A C13A H13A 120.0 . .
C13A C14A C15A 120.9(9) . .
C13A C14A S1A 119.6(8) . .
C15A C14A S1A 119.5(7) . .
C16A C15A C14A 120.1(8) . .
C16A C15A H15A 119.9 . .
C14A C15A H15A 119.9 . .
C15A C16A C11A 117.7(8) . .
C15A C16A C10A 118.6(8) . .
C11A C16A C10A 123.7(9) . .
O13A S1A O12A 110.0(8) . .
O13A S1A O11A 114.5(8) . .
O12A S1A O11A 111.5(7) . .
O13A S1A C14A 108.6(7) . .
O12A S1A C14A 107.3(5) . .
O11A S1A C14A 104.5(5) . .
S1A O11A Gd4 139.6(6) . .
C21A O2A H2AA 109.5 . .
C12A C20A C26A 109.8(8) . .
C12A C20A H20A 109.7 . .
C26A C20A H20A 109.7 . .
C12A C20A H20B 109.7 . .
C26A C20A H20B 109.7 . .
H20A C20A H20B 108.2 . .
C26A C21A O2A 124.9(9) . .
C26A C21A C22A 121.0(10) . .
O2A C21A C22A 114.1(9) . .
C23A C22A C21A 119.2(9) . .
C23A C22A C30A 121.4(8) . .
C21A C22A C30A 119.4(9) . .
C22A C23A C24A 119.8(8) . .
C22A C23A H23A 120.1 . .
C24A C23A H23A 120.1 . .
C25A C24A C23A 120.0(10) . .
C25A C24A S2A 119.8(8) . .
C23A C24A S2A 120.1(7) . .
C24A C25A C26A 120.8(9) . .
C24A C25A H25A 119.6 . .
C26A C25A H25A 119.6 . .
C21A C26A C25A 119.1(8) . .
C21A C26A C20A 122.3(11) . .
C25A C26A C20A 118.6(10) . .
O23A S2A O22A 113.6(5) . .
O23A S2A O21A 112.7(4) . .
O22A S2A O21A 110.4(5) . .
O23A S2A C24A 106.0(4) . .
O22A S2A C24A 107.1(5) . .
O21A S2A C24A 106.6(4) . .
S2A O21A Gd1 124.2(4) . .
C31A O3A H3AA 109.5 . .
C36A C30A C22A 114.3(7) . .
C36A C30A H30A 108.7 . .
C22A C30A H30A 108.7 . .
C36A C30A H30B 108.7 . .
C22A C30A H30B 108.7 . .
H30A C30A H30B 107.6 . .
O3A C31A C32A 115.0(7) . .
O3A C31A C36A 122.8(8) . .
C32A C31A C36A 122.2(8) . .
C31A C32A C33A 118.6(7) . .
C31A C32A C40A 120.9(8) . .
C33A C32A C40A 120.5(8) . .
C34A C33A C32A 119.3(8) . .
C34A C33A H33A 120.4 . .
C32A C33A H33A 120.4 . .
C35A C34A C33A 121.7(7) . .
C35A C34A S3A 118.1(6) . .
C33A C34A S3A 120.2(7) . .
C34A C35A C36A 121.0(7) . .
C34A C35A H35A 119.5 . .
C36A C35A H35A 119.5 . .
C35A C36A C31A 117.0(8) . .
C35A C36A C30A 119.6(7) . .
C31A C36A C30A 123.3(7) . .
O31A S3A O32A 113.1(4) . .
O31A S3A O33A 113.3(5) . .
O32A S3A O33A 110.6(4) . .
O31A S3A C34A 106.4(4) . .
O32A S3A C34A 105.5(4) . .
O33A S3A C34A 107.4(4) . .
S3A O32A Na1 139.7(3) . 2_655
C41A O4A H4AA 109.5 . .
C46A C40A C32A 114.3(7) . .
C46A C40A H40A 108.7 . .
C32A C40A H40A 108.7 . .
C46A C40A H40B 108.7 . .
C32A C40A H40B 108.7 . .
H40A C40A H40B 107.6 . .
O4A C41A C46A 125.2(9) . .
O4A C41A C42A 114.1(7) . .
C46A C41A C42A 120.7(8) . .
C43A C42A C41A 118.7(8) . .
C43A C42A C10A 121.5(9) . .
C41A C42A C10A 119.7(8) . .
C44A C43A C42A 121.0(9) . .
C44A C43A H43A 119.5 . .
C42A C43A H43A 119.5 . .
C43A C44A C45A 119.8(9) . .
C43A C44A S4A 119.5(8) . .
C45A C44A S4A 120.7(7) . .
C44A C45A C46A 122.0(9) . .
C44A C45A H45A 119.0 . .
C46A C45A H45A 119.0 . .
C45A C46A C41A 117.6(9) . .
C45A C46A C40A 120.4(8) . .
C41A C46A C40A 122.0(8) . .
O41A S4A O43A 112.5(5) . .
O41A S4A O42A 111.7(5) . .
O43A S4A O42A 111.9(4) . .
O41A S4A C44A 105.8(4) . .
O43A S4A C44A 107.1(4) . .
O42A S4A C44A 107.3(5) . .
C51A O5A H5AA 109.5 . .
C56A C50A C82A 111.5(6) . .
C56A C50A H50A 109.3 . .
C82A C50A H50A 109.3 . .
C56A C50A H50B 109.3 . .
C82A C50A H50B 109.3 . .
H50A C50A H50B 108.0 . .
O5A C51A C52A 123.0(7) . .
O5A C51A C56A 115.9(7) . .
C52A C51A C56A 121.1(8) . .
C51A C52A C53A 118.7(8) . .
C51A C52A C60A 121.3(8) . .
C53A C52A C60A 119.8(8) . .
C54A C53A C52A 120.7(8) . .
C54A C53A H53A 119.6 . .
C52A C53A H53A 119.6 . .
C53A C54A C55A 120.4(7) . .
C53A C54A S5A 120.1(6) . .
C55A C54A S5A 119.3(6) . .
C56A C55A C54A 119.8(7) . .
C56A C55A H55A 120.1 . .
C54A C55A H55A 120.1 . .
C55A C56A C51A 119.2(7) . .
C55A C56A C50A 120.4(7) . .
C51A C56A C50A 120.4(7) . .
O55A S5A O54A 113.4(6) . .
O55A S5A O56A 112.7(6) . .
O54A S5A O56A 112.9(6) . .
O51A S5A O53A 111.5(6) . .
O51A S5A O52A 111.8(5) . .
O53A S5A O52A 111.0(5) . .
O55A S5A C54A 107.4(6) . .
O54A S5A C54A 105.9(6) . .
O56A S5A C54A 103.7(6) . .
O51A S5A C54A 108.6(6) . .
O53A S5A C54A 108.3(5) . .
O52A S5A C54A 105.4(6) . .
C61A O6A H6AA 109.5 . .
C66A C60A C52A 111.6(8) . .
C66A C60A H60A 109.3 . .
C52A C60A H60A 109.3 . .
C66A C60A H60B 109.3 . .
C52A C60A H60B 109.3 . .
H60A C60A H60B 108.0 . .
O6A C61A C66A 114.1(9) . .
O6A C61A C62A 125.5(8) . .
C66A C61A C62A 120.4(10) . .
C63A C62A C61A 118.7(9) . .
C63A C62A C70A 118.6(10) . .
C61A C62A C70A 122.7(8) . .
C62A C63A C64A 118.3(11) . .
C62A C63A H63A 120.8 . .
C64A C63A H63A 120.8 . .
C65A C64A C63A 122.8(9) . .
C65A C64A S6A 119.8(9) . .
C63A C64A S6A 117.3(9) . .
C66A C65A C64A 119.3(10) . .
C66A C65A H65A 120.4 . .
C64A C65A H65A 120.4 . .
C65A C66A C61A 120.3(11) . .
C65A C66A C60A 118.8(9) . .
C61A C66A C60A 120.9(10) . .
O61A S6A O62A 114.7(6) . .
O61A S6A O63A 111.0(6) . .
O62A S6A O63A 109.4(6) . .
O64A S6A O65A 110.6(7) . .
O64A S6A O66A 109.5(7) . .
O65A S6A O66A 106.1(7) . .
O61A S6A C64A 106.2(6) . .
O64A S6A C64A 112.9(8) . .
O62A S6A C64A 107.2(7) . .
O63A S6A C64A 108.2(7) . .
O65A S6A C64A 107.2(9) . .
O66A S6A C64A 110.4(7) . .
S6A O62A Gd5 144.6(7) . 4_575
C71A O7A H7AA 109.5 . .
C62A C70A C76A 110.2(7) . .
C62A C70A H70A 109.6 . .
C76A C70A H70A 109.6 . .
C62A C70A H70B 109.6 . .
C76A C70A H70B 109.6 . .
H70A C70A H70B 108.1 . .
O7A C71A C72A 124.0(7) . .
O7A C71A C76A 115.6(6) . .
C72A C71A C76A 120.5(7) . .
C73A C72A C71A 119.2(7) . .
C73A C72A C80A 119.8(7) . .
C71A C72A C80A 120.9(7) . .
C72A C73A C74A 119.9(7) . .
C72A C73A H73A 120.1 . .
C74A C73A H73A 120.1 . .
C75A C74A C73A 120.8(7) . .
C75A C74A S7A 118.9(6) . .
C73A C74A S7A 120.3(6) . .
C76A C75A C74A 119.5(7) . .
C76A C75A H75A 120.3 . .
C74A C75A H75A 120.3 . .
C75A C76A C71A 120.2(7) . .
C75A C76A C70A 121.3(7) . .
C71A C76A C70A 118.6(7) . .
O74A S7A O76A 117.0(6) . .
O72A S7A O73A 115.8(6) . .
O72A S7A O71A 112.7(6) . .
O73A S7A O71A 107.6(6) . .
O74A S7A O75A 112.6(5) . .
O76A S7A O75A 108.4(5) . .
O74A S7A C74A 109.1(7) . .
O72A S7A C74A 111.3(7) . .
O76A S7A C74A 106.3(6) . .
O73A S7A C74A 104.9(6) . .
O71A S7A C74A 103.5(7) . .
O75A S7A C74A 102.2(6) . .
C81A O8A H8AA 109.5 . .
C72A C80A C86A 109.8(6) . .
C72A C80A H80A 109.7 . .
C86A C80A H80A 109.7 . .
C72A C80A H80B 109.7 . .
C86A C80A H80B 109.7 . .
H80A C80A H80B 108.2 . .
O8A C81A C82A 121.0(6) . .
O8A C81A C86A 117.8(6) . .
C82A C81A C86A 121.2(6) . .
C83A C82A C81A 118.3(7) . .
C83A C82A C50A 118.6(7) . .
C81A C82A C50A 123.0(7) . .
C84A C83A C82A 121.1(7) . .
C84A C83A H83A 119.5 . .
C82A C83A H83A 119.5 . .
C83A C84A C85A 120.1(6) . .
C83A C84A S8A 119.5(5) . .
C85A C84A S8A 120.3(5) . .
C84A C85A C86A 120.3(6) . .
C84A C85A H85A 119.9 . .
C86A C85A H85A 119.9 . .
C85A C86A C81A 119.0(6) . .
C85A C86A C80A 119.8(6) . .
C81A C86A C80A 121.0(6) . .
O81A S8A O82A 112.8(4) . .
O81A S8A O83A 113.1(3) . .
O82A S8A O83A 112.8(4) . .
O81A S8A C84A 106.7(3) . .
O82A S8A C84A 105.6(3) . .
O83A S8A C84A 105.2(3) . .
C6A C1A C2A 119.4(9) . .
C6A C1A C01A 121.8(9) . .
C2A C1A C01A 118.7(8) . .
C3A C2A C1A 120.2(9) . .
C3A C2A H2A 119.9 . .
C1A C2A H2A 119.9 . .
C2A C3A C4A 119.6(9) . .
C2A C3A C91A 120.3(10) . .
C4A C3A C91A 120.0(9) . .
C3A C4A C5A 120.4(9) . .
C3A C4A H4A 119.8 . .
C5A C4A H4A 119.8 . .
C4A C5A C6A 119.4(10) . .
C4A C5A H5A 120.3 . .
C6A C5A H5A 120.3 . .
C1A C6A C5A 120.8(10) . .
C1A C6A H6A 119.6 . .
C5A C6A H6A 119.6 . .
N01A C01A C1A 111.2(7) . .
N01A C01A H01A 109.4 . .
C1A C01A H01A 109.4 . .
N01A C01A H01B 109.4 . .
C1A C01A H01B 109.4 . .
H01A C01A H01B 108.0 . .
C02A N01A C04A 107.6(9) . .
C02A N01A C01A 125.2(8) . .
C04A N01A C01A 127.2(9) . .
N01A C02A N02A 108.6(11) . .
N01A C02A H02A 125.7 . .
N02A C02A H02A 125.7 . .
C02A N02A C03A 108.6(10) . .
C02A N02A C05A 124.6(13) . .
C03A N02A C05A 126.6(11) . .
C04A C03A N02A 106.5(9) . .
C04A C03A H03A 126.8 . .
N02A C03A H03A 126.8 . .
C03A C04A N01A 108.7(11) . .
C03A C04A H04A 125.7 . .
N01A C04A H04A 125.7 . .
N02A C05A H05A 109.5 . .
N02A C05A H05B 109.5 . .
H05A C05A H05B 109.5 . .
N02A C05A H05C 109.5 . .
H05A C05A H05C 109.5 . .
H05B C05A H05C 109.5 . .
N91A C91A C3A 110.7(8) . .
N91A C91A H91A 109.5 . .
C3A C91A H91A 109.5 . .
N91A C91A H91B 109.5 . .
C3A C91A H91B 109.5 . .
H91A C91A H91B 108.1 . .
C92A N91A C94A 104.6(9) . .
C92A N91A C91A 128.0(10) . .
C94A N91A C91A 127.4(9) . .
N91A C92A N92A 109.9(10) . .
N91A C92A H92A 125.0 . .
N92A C92A H92A 125.0 . .
C93A N92A C92A 106.7(9) . .
C93A N92A C95A 126.1(12) . .
C92A N92A C95A 127.2(12) . .
C94A C93A N92A 109.2(11) . .
C94A C93A H93A 125.4 . .
N92A C93A H93A 125.4 . .
C93A C94A N91A 109.4(11) . .
C93A C94A H94A 125.3 . .
N91A C94A H94A 125.3 . .
N92A C95A H95A 109.5 . .
N92A C95A H95B 109.5 . .
H95A C95A H95B 109.5 . .
N92A C95A H95C 109.5 . .
H95A C95A H95C 109.5 . .
H95B C95A H95C 109.5 . .
C11B O1B H1BA 109.5 . .
C42B C10B C16B 112.4(6) . .
C42B C10B H10C 109.1 . .
C16B C10B H10C 109.1 . .
C42B C10B H10D 109.1 . .
C16B C10B H10D 109.1 . .
H10C C10B H10D 107.8 . .
C16B C11B O1B 123.0(8) . .
C16B C11B C12B 122.3(8) . .
O1B C11B C12B 114.6(8) . .
C13B C12B C11B 117.7(8) . .
C13B C12B C20B 121.4(8) . .
C11B C12B C20B 120.9(8) . .
C14B C13B C12B 120.8(8) . .
C14B C13B H13B 119.6 . .
C12B C13B H13B 119.6 . .
C15B C14B C13B 120.9(7) . .
C15B C14B S1B 120.7(6) . .
C13B C14B S1B 118.3(6) . .
C14B C15B C16B 119.9(8) . .
C14B C15B H15B 120.0 . .
C16B C15B H15B 120.0 . .
C11B C16B C15B 118.3(8) . .
C11B C16B C10B 122.5(8) . .
C15B C16B C10B 119.2(8) . .
O13B S1B O11B 114.9(5) . .
O13B S1B O12B 110.3(7) . .
O11B S1B O12B 112.7(6) . .
O13B S1B C14B 105.3(4) . .
O11B S1B C14B 106.9(4) . .
O12B S1B C14B 106.1(4) . .
C21B O2B H2BA 109.5 . .
C12B C20B C26B 110.6(8) . .
C12B C20B H20C 109.5 . .
C26B C20B H20C 109.5 . .
C12B C20B H20D 109.5 . .
C26B C20B H20D 109.5 . .
H20C C20B H20D 108.1 . .
O2B C21B C26B 124.7(8) . .
O2B C21B C22B 114.2(8) . .
C26B C21B C22B 121.1(8) . .
C23B C22B C21B 118.5(8) . .
C23B C22B C30B 120.6(8) . .
C21B C22B C30B 120.9(8) . .
C24B C23B C22B 120.7(8) . .
C24B C23B H23B 119.7 . .
C22B C23B H23B 119.7 . .
C23B C24B C25B 120.8(8) . .
C23B C24B S2B 120.3(7) . .
C25B C24B S2B 118.9(7) . .
C26B C25B C24B 119.8(8) . .
C26B C25B H25B 120.1 . .
C24B C25B H25B 120.1 . .
C21B C26B C25B 119.1(8) . .
C21B C26B C20B 122.5(8) . .
C25B C26B C20B 118.4(8) . .
O23B S2B O22B 112.7(4) . .
O23B S2B O21B 112.0(4) . .
O22B S2B O21B 110.8(4) . .
O23B S2B C24B 104.8(4) . .
O22B S2B C24B 108.1(4) . .
O21B S2B C24B 108.0(4) . .
S2B O21B Gd2 124.7(3) . .
C31B O3B H3BA 109.5 . .
C22B C30B C36B 114.6(8) . .
C22B C30B H30C 108.6 . .
C36B C30B H30C 108.6 . .
C22B C30B H30D 108.6 . .
C36B C30B H30D 108.6 . .
H30C C30B H30D 107.6 . .
O3B C31B C32B 116.2(8) . .
O3B C31B C36B 122.4(11) . .
C32B C31B C36B 121.5(10) . .
C31B C32B C33B 120.1(9) . .
C31B C32B C40B 120.0(9) . .
C33B C32B C40B 119.9(11) . .
C32B C33B C34B 117.4(11) . .
C32B C33B H33B 121.3 . .
C34B C33B H33B 121.3 . .
C35B C34B C33B 122.7(8) . .
C35B C34B S3B 118.7(7) . .
C33B C34B S3B 118.6(9) . .
C36B C35B C34B 119.6(8) . .
C36B C35B H35B 120.2 . .
C34B C35B H35B 120.2 . .
C35B C36B C31B 118.7(11) . .
C35B C36B C30B 118.9(9) . .
C31B C36B C30B 122.4(10) . .
O33B S3B O32B 114.7(6) . .
O33B S3B O31B 113.2(6) . .
O32B S3B O31B 112.0(6) . .
O34B S3B O35B 113.2(6) . .
O34B S3B O36B 113.0(6) . .
O35B S3B O36B 109.6(5) . .
O34B S3B C34B 109.1(7) . .
O33B S3B C34B 109.0(7) . .
O32B S3B C34B 103.6(7) . .
O31B S3B C34B 103.1(7) . .
O35B S3B C34B 108.6(7) . .
O36B S3B C34B 102.9(6) . .
C41B O4B H4BA 109.5 . .
C46B C40B C32B 112.4(7) . .
C46B C40B H40C 109.1 . .
C32B C40B H40C 109.1 . .
C46B C40B H40D 109.1 . .
C32B C40B H40D 109.1 . .
H40C C40B H40D 107.9 . .
O4B C41B C46B 123.8(8) . .
O4B C41B C42B 115.1(8) . .
C46B C41B C42B 121.1(10) . .
C43B C42B C41B 118.5(9) . .
C43B C42B C10B 121.5(8) . .
C41B C42B C10B 120.1(9) . .
C44B C43B C42B 121.8(9) . .
C44B C43B H43B 119.1 . .
C42B C43B H43B 119.1 . .
C43B C44B C45B 118.5(10) . .
C43B C44B S4B 120.4(8) . .
C45B C44B S4B 120.9(8) . .
C46B C45B C44B 122.5(9) . .
C46B C45B H45B 118.7 . .
C44B C45B H45B 118.7 . .
C45B C46B C41B 117.5(8) . .
C45B C46B C40B 118.5(9) . .
C41B C46B C40B 123.9(10) . .
O42B S4B O43B 112.2(5) . .
O42B S4B O41B 114.4(5) . .
O43B S4B O41B 110.9(4) . .
O42B S4B C44B 106.7(5) . .
O43B S4B C44B 106.8(5) . .
O41B S4B C44B 105.3(4) . .
S4B O41B Gd5 143.6(5) . .
S4B O41B Gd6 128.0(4) . .
C51B O5B H5BA 109.5 . .
C56B C50B C82B 111.5(6) . .
C56B C50B H50C 109.3 . .
C82B C50B H50C 109.3 . .
C56B C50B H50D 109.3 . .
C82B C50B H50D 109.3 . .
H50C C50B H50D 108.0 . .
O5B C51B C52B 122.8(7) . .
O5B C51B C56B 115.2(7) . .
C52B C51B C56B 122.0(8) . .
C51B C52B C53B 118.3(7) . .
C51B C52B C60B 122.1(7) . .
C53B C52B C60B 119.4(7) . .
C54B C53B C52B 120.9(8) . .
C54B C53B H53B 119.5 . .
C52B C53B H53B 119.5 . .
C53B C54B C55B 121.0(8) . .
C53B C54B S5B 121.5(6) . .
C55B C54B S5B 117.5(6) . .
C56B C55B C54B 119.1(8) . .
C56B C55B H55B 120.5 . .
C54B C55B H55B 120.5 . .
C55B C56B C51B 118.6(7) . .
C55B C56B C50B 120.3(7) . .
C51B C56B C50B 121.0(7) . .
O53B S5B O52B 113.4(4) . .
O53B S5B O51B 111.3(4) . .
O52B S5B O51B 112.2(4) . .
O53B S5B C54B 106.8(4) . .
O52B S5B C54B 107.4(4) . .
O51B S5B C54B 105.2(4) . .
S5B O51B Gd1 148.3(4) . .
C61B O6B Na1 127.3(5) . .
C61B O6B H6BA 109.5 . .
Na1 O6B H6BA 115.1 . .
C52B C60B C66B 111.5(6) . .
C52B C60B H60C 109.3 . .
C66B C60B H60C 109.3 . .
C52B C60B H60D 109.3 . .
C66B C60B H60D 109.3 . .
H60C C60B H60D 108.0 . .
O6B C61B C62B 123.9(7) . .
O6B C61B C66B 115.6(7) . .
C62B C61B C66B 120.5(7) . .
C63B C62B C61B 118.5(7) . .
C63B C62B C70B 117.4(7) . .
C61B C62B C70B 124.1(7) . .
C62B C63B C64B 121.0(7) . .
C62B C63B H63B 119.5 . .
C64B C63B H63B 119.5 . .
C63B C64B C65B 120.1(7) . .
C63B C64B S6B 121.5(6) . .
C65B C64B S6B 118.3(6) . .
C66B C65B C64B 119.9(7) . .
C66B C65B H65B 120.1 . .
C64B C65B H65B 120.1 . .
C65B C66B C61B 119.9(7) . .
C65B C66B C60B 120.3(7) . .
C61B C66B C60B 119.9(7) . .
O62B S6B O63B 113.9(4) . .
O62B S6B O61B 110.4(4) . .
O63B S6B O61B 111.9(4) . .
O62B S6B C64B 106.5(4) . .
O63B S6B C64B 107.2(4) . .
O61B S6B C64B 106.4(4) . .
C71B O7B H7BA 109.5 . .
C76B C70B C62B 110.7(6) . .
C76B C70B H70C 109.5 . .
C62B C70B H70C 109.5 . .
C76B C70B H70D 109.5 . .
C62B C70B H70D 109.5 . .
H70C C70B H70D 108.1 . .
O7B C71B C76B 116.0(6) . .
O7B C71B C72B 123.4(7) . .
C76B C71B C72B 120.6(7) . .
C73B C72B C71B 118.6(7) . .
C73B C72B C80B 120.8(7) . .
C71B C72B C80B 120.3(7) . .
C72B C73B C74B 120.8(7) . .
C72B C73B H73B 119.6 . .
C74B C73B H73B 119.6 . .
C73B C74B C75B 120.0(7) . .
C73B C74B S7B 121.0(6) . .
C75B C74B S7B 119.0(6) . .
C76B C75B C74B 119.9(7) . .
C76B C75B H75B 120.0 . .
C74B C75B H75B 120.0 . .
C75B C76B C71B 120.0(7) . .
C75B C76B C70B 119.8(7) . .
C71B C76B C70B 120.1(7) . .
O71B S7B O73B 116.6(4) . .
O71B S7B O72B 111.2(4) . .
O73B S7B O72B 109.5(4) . .
O71B S7B C74B 107.0(4) . .
O73B S7B C74B 107.4(4) . .
O72B S7B C74B 104.2(4) . .
S7B O71B Na1 126.4(4) . 3_666
C81B O8B H8BA 109.5 . .
C86B C80B C72B 109.9(6) . .
C86B C80B H80C 109.7 . .
C72B C80B H80C 109.7 . .
C86B C80B H80D 109.7 . .
C72B C80B H80D 109.7 . .
H80C C80B H80D 108.2 . .
O8B C81B C86B 118.5(7) . .
O8B C81B C82B 120.9(7) . .
C86B C81B C82B 120.6(7) . .
C83B C82B C81B 118.6(7) . .
C83B C82B C50B 118.8(7) . .
C81B C82B C50B 122.6(7) . .
C82B C83B C84B 120.9(8) . .
C82B C83B H83B 119.6 . .
C84B C83B H83B 119.6 . .
C85B C84B C83B 119.9(8) . .
C85B C84B S8B 120.6(6) . .
C83B C84B S8B 119.5(7) . .
C86B C85B C84B 121.3(7) . .
C86B C85B H85B 119.4 . .
C84B C85B H85B 119.4 . .
C85B C86B C81B 118.7(7) . .
C85B C86B C80B 119.7(7) . .
C81B C86B C80B 121.4(7) . .
O81B S8B O83B 113.3(4) . .
O81B S8B O82B 113.7(5) . .
O83B S8B O82B 111.9(5) . .
O81B S8B C84B 106.1(4) . .
O83B S8B C84B 104.9(4) . .
O82B S8B C84B 106.0(4) . .
C2B C1B C6B 119.1(8) . .
C2B C1B C01B 120.8(8) . .
C6B C1B C01B 120.2(8) . .
C3B C2B C1B 120.8(9) . .
C3B C2B H2B 119.6 . .
C1B C2B H2B 119.6 . .
C2B C3B C4B 118.7(10) . .
C2B C3B C91B 118.3(10) . .
C4B C3B C91B 123.0(10) . .
C5B C4B C3B 120.5(9) . .
C5B C4B H4B 119.8 . .
C3B C4B H4B 119.8 . .
C6B C5B C4B 120.4(10) . .
C6B C5B H5B 119.8 . .
C4B C5B H5B 119.8 . .
C5B C6B C1B 120.5(9) . .
C5B C6B H6B 119.7 . .
C1B C6B H6B 119.7 . .
N01B C01B C1B 112.1(6) . .
N01B C01B H01C 109.2 . .
C1B C01B H01C 109.2 . .
N01B C01B H01D 109.2 . .
C1B C01B H01D 109.2 . .
H01C C01B H01D 107.9 . .
C02B N01B C04B 108.4(7) . .
C02B N01B C01B 126.7(7) . .
C04B N01B C01B 124.9(8) . .
N01B C02B N02B 108.8(7) . .
N01B C02B H02B 125.6 . .
N02B C02B H02B 125.6 . .
C02B N02B C03B 108.2(7) . .
C02B N02B C05B 124.7(7) . .
C03B N02B C05B 126.8(7) . .
C04B C03B N02B 107.5(8) . .
C04B C03B H03B 126.3 . .
N02B C03B H03B 126.3 . .
C03B C04B N01B 107.1(8) . .
C03B C04B H04B 126.5 . .
N01B C04B H04B 126.5 . .
N02B C05B H05D 109.5 . .
N02B C05B H05E 109.5 . .
H05D C05B H05E 109.5 . .
N02B C05B H05F 109.5 . .
H05D C05B H05F 109.5 . .
H05E C05B H05F 109.5 . .
N91B C91B C3B 110.7(8) . .
N91B C91B H91C 109.5 . .
C3B C91B H91C 109.5 . .
N91B C91B H91D 109.5 . .
C3B C91B H91D 109.5 . .
H91C C91B H91D 108.1 . .
C92B N91B C94B 107.5(9) . .
C92B N91B C91B 125.8(9) . .
C94B N91B C91B 126.8(9) . .
N91B C92B N92B 109.8(8) . .
N91B C92B H92B 125.1 . .
N92B C92B H92B 125.1 . .
C92B N92B C93B 107.0(8) . .
C92B N92B C95B 126.5(9) . .
C93B N92B C95B 126.5(9) . .
C94B C93B N92B 107.8(10) . .
C94B C93B H93B 126.1 . .
N92B C93B H93B 126.1 . .
C93B C94B N91B 108.0(10) . .
C93B C94B H94B 126.0 . .
N91B C94B H94B 126.0 . .
N92B C95B H95D 109.5 . .
N92B C95B H95E 109.5 . .
H95D C95B H95E 109.5 . .
N92B C95B H95F 109.5 . .
H95D C95B H95F 109.5 . .
H95E C95B H95F 109.5 . .
C11C O1C H1CA 109.5 . .
C16C C10C C42C 113.6(6) . .
C16C C10C H10E 108.9 . .
C42C C10C H10E 108.9 . .
C16C C10C H10F 108.9 . .
C42C C10C H10F 108.9 . .
H10E C10C H10F 107.7 . .
O1C C11C C12C 115.7(7) . .
O1C C11C C16C 122.4(8) . .
C12C C11C C16C 121.9(8) . .
C11C C12C C13C 119.6(7) . .
C11C C12C C20C 120.1(8) . .
C13C C12C C20C 120.2(8) . .
C12C C13C C14C 119.5(8) . .
C12C C13C H13C 120.2 . .
C14C C13C H13C 120.2 . .
C15C C14C C13C 119.6(8) . .
C15C C14C S1C 122.0(6) . .
C13C C14C S1C 118.4(7) . .
C14C C15C C16C 121.0(7) . .
C14C C15C H15C 119.5 . .
C16C C15C H15C 119.5 . .
C11C C16C C15C 118.3(8) . .
C11C C16C C10C 122.3(7) . .
C15C C16C C10C 119.4(7) . .
O13C S1C O12C 111.3(5) . .
O13C S1C O11C 113.1(4) . .
O12C S1C O11C 111.7(4) . .
O13C S1C C14C 107.4(4) . .
O12C S1C C14C 106.5(4) . .
O11C S1C C14C 106.4(4) . .
C21C O2C H2CA 109.5 . .
C26C C20C C12C 110.2(7) . .
C26C C20C H20E 109.6 . .
C12C C20C H20E 109.6 . .
C26C C20C H20F 109.6 . .
C12C C20C H20F 109.6 . .
H20E C20C H20F 108.1 . .
O2C C21C C26C 124.1(8) . .
O2C C21C C22C 115.9(9) . .
C26C C21C C22C 120.0(10) . .
C23C C22C C21C 119.9(11) . .
C23C C22C C30C 120.0(9) . .
C21C C22C C30C 120.1(10) . .
C24C C23C C22C 120.7(10) . .
C24C C23C H23C 119.7 . .
C22C C23C H23C 119.7 . .
C23C C24C C25C 120.4(11) . .
C23C C24C S2C 120.5(9) . .
C25C C24C S2C 119.1(10) . .
C26C C25C C24C 120.2(10) . .
C26C C25C H25C 119.9 . .
C24C C25C H25C 119.9 . .
C25C C26C C21C 118.9(9) . .
C25C C26C C20C 116.4(9) . .
C21C C26C C20C 124.7(9) . .
O22C S2C O21C 112.6(5) . .
O22C S2C O23C 109.4(6) . .
O21C S2C O23C 113.0(5) . .
O22C S2C C24C 108.2(5) . .
O21C S2C C24C 107.2(5) . .
O23C S2C C24C 106.1(6) . .
C31C O3C H3CA 109.5 . .
C36C C30C C22C 114.5(8) . .
C36C C30C H30E 108.6 . .
C22C C30C H30E 108.6 . .
C36C C30C H30F 108.6 . .
C22C C30C H30F 108.6 . .
H30E C30C H30F 107.6 . .
O3C C31C C36C 123.3(9) . .
O3C C31C C32C 114.4(8) . .
C36C C31C C32C 122.3(8) . .
C33C C32C C31C 118.3(8) . .
C33C C32C C40C 121.4(9) . .
C31C C32C C40C 120.3(8) . .
C34C C33C C32C 120.3(10) . .
C34C C33C H33C 119.8 . .
C32C C33C H33C 119.8 . .
C35C C34C C33C 119.9(8) . .
C35C C34C S3C 119.4(7) . .
C33C C34C S3C 120.6(8) . .
C34C C35C C36C 121.9(9) . .
C34C C35C H35C 119.0 . .
C36C C35C H35C 119.0 . .
C35C C36C C31C 117.2(10) . .
C35C C36C C30C 120.4(9) . .
C31C C36C C30C 122.4(9) . .
O35C S3C O34C 116.2(6) . .
O33C S3C O32C 113.6(6) . .
O33C S3C O31C 112.3(6) . .
O32C S3C O31C 109.4(6) . .
O35C S3C O36C 110.9(6) . .
O34C S3C O36C 110.5(6) . .
O33C S3C C34C 112.0(8) . .
O35C S3C C34C 108.5(8) . .
O34C S3C C34C 107.3(7) . .
O32C S3C C34C 103.4(6) . .
O31C S3C C34C 105.4(7) . .
O36C S3C C34C 102.5(7) . .
C41C O4C H4CA 109.5 . .
C32C C40C C46C 113.2(7) . .
C32C C40C H40E 108.9 . .
C46C C40C H40E 108.9 . .
C32C C40C H40F 108.9 . .
C46C C40C H40F 108.9 . .
H40E C40C H40F 107.8 . .
O4C C41C C42C 114.1(7) . .
O4C C41C C46C 124.5(7) . .
C42C C41C C46C 121.4(7) . .
C43C C42C C41C 119.9(7) . .
C43C C42C C10C 119.4(7) . .
C41C C42C C10C 120.7(7) . .
C42C C43C C44C 119.5(7) . .
C42C C43C H43C 120.2 . .
C44C C43C H43C 120.2 . .
C45C C44C C43C 120.4(7) . .
C45C C44C S4C 121.2(6) . .
C43C C44C S4C 118.4(5) . .
C44C C45C C46C 120.8(7) . .
C44C C45C H45C 119.6 . .
C46C C45C H45C 119.6 . .
C45C C46C C41C 117.9(7) . .
C45C C46C C40C 119.2(7) . .
C41C C46C C40C 123.0(7) . .
O42C S4C O43C 114.8(3) . .
O42C S4C O41C 111.5(3) . .
O43C S4C O41C 111.1(3) . .
O42C S4C C44C 106.9(3) . .
O43C S4C C44C 106.8(3) . .
O41C S4C C44C 105.0(3) . .
C51C O5C H5CA 109.5 . .
C56C C50C C82C 111.4(6) . .
C56C C50C H50E 109.3 . .
C82C C50C H50E 109.3 . .
C56C C50C H50F 109.3 . .
C82C C50C H50F 109.3 . .
H50E C50C H50F 108.0 . .
O5C C51C C56C 116.9(6) . .
O5C C51C C52C 121.1(7) . .
C56C C51C C52C 121.9(7) . .
C53C C52C C51C 117.3(7) . .
C53C C52C C60C 119.5(7) . .
C51C C52C C60C 123.1(7) . .
C54C C53C C52C 121.2(7) . .
C54C C53C H53C 119.4 . .
C52C C53C H53C 119.4 . .
C55C C54C C53C 120.0(7) . .
C55C C54C S5C 119.1(6) . .
C53C C54C S5C 120.8(6) . .
C54C C55C C56C 120.2(7) . .
C54C C55C H55C 119.9 . .
C56C C55C H55C 119.9 . .
C51C C56C C55C 119.3(7) . .
C51C C56C C50C 120.3(7) . .
C55C C56C C50C 120.4(7) . .
O53C S5C O52C 113.3(4) . .
O53C S5C O51C 112.0(4) . .
O52C S5C O51C 111.3(3) . .
O53C S5C C54C 107.2(4) . .
O52C S5C C54C 107.0(4) . .
O51C S5C C54C 105.6(4) . .
S5C O51C Gd2 149.9(4) . .
C61C O6C H6CA 109.5 . .
C52C C60C C66C 112.7(6) . .
C52C C60C H60E 109.1 . .
C66C C60C H60E 109.1 . .
C52C C60C H60F 109.1 . .
C66C C60C H60F 109.1 . .
H60E C60C H60F 107.8 . .
O6C C61C C66C 115.5(7) . .
O6C C61C C62C 123.1(7) . .
C66C C61C C62C 121.4(7) . .
C63C C62C C61C 117.3(7) . .
C63C C62C C70C 117.8(7) . .
C61C C62C C70C 124.8(7) . .
C62C C63C C64C 121.4(7) . .
C62C C63C H63C 119.3 . .
C64C C63C H63C 119.3 . .
C65C C64C C63C 120.9(7) . .
C65C C64C S6C 121.8(6) . .
C63C C64C S6C 117.1(6) . .
C64C C65C C66C 119.6(7) . .
C64C C65C H65C 120.2 . .
C66C C65C H65C 120.2 . .
C65C C66C C61C 119.2(7) . .
C65C C66C C60C 119.6(7) . .
C61C C66C C60C 121.2(7) . .
O62C S6C O63C 114.2(6) . .
O64C S6C O66C 114.1(6) . .
O64C S6C O65C 113.3(6) . .
O66C S6C O65C 111.2(6) . .
O62C S6C O61C 112.2(5) . .
O63C S6C O61C 111.1(5) . .
O64C S6C C64C 108.1(6) . .
O62C S6C C64C 105.1(5) . .
O63C S6C C64C 107.6(5) . .
O66C S6C C64C 104.5(5) . .
O65C S6C C64C 104.7(6) . .
O61C S6C C64C 106.1(6) . .
C71C O7C H7CA 109.5 . .
C76C C70C C62C 110.4(6) . .
C76C C70C H70E 109.6 . .
C62C C70C H70E 109.6 . .
C76C C70C H70F 109.6 . .
C62C C70C H70F 109.6 . .
H70E C70C H70F 108.1 . .
O7C C71C C72C 122.8(6) . .
O7C C71C C76C 116.5(6) . .
C72C C71C C76C 120.7(7) . .
C73C C72C C71C 119.3(7) . .
C73C C72C C80C 119.4(7) . .
C71C C72C C80C 121.2(7) . .
C72C C73C C74C 119.6(7) . .
C72C C73C H73C 120.2 . .
C74C C73C H73C 120.2 . .
C73C C74C C75C 121.2(7) . .
C73C C74C S7C 120.6(6) . .
C75C C74C S7C 118.1(6) . .
C76C C75C C74C 119.6(7) . .
C76C C75C H75C 120.2 . .
C74C C75C H75C 120.2 . .
C75C C76C C71C 119.6(7) . .
C75C C76C C70C 120.7(7) . .
C71C C76C C70C 119.7(7) . .
O71C S7C O73C 112.4(3) . .
O71C S7C O72C 113.2(4) . .
O73C S7C O72C 111.2(4) . .
O71C S7C C74C 106.5(4) . .
O73C S7C C74C 106.3(3) . .
O72C S7C C74C 106.8(3) . .
C81C O8C H8CA 109.5 . .
C72C C80C C86C 109.6(6) . .
C72C C80C H80E 109.7 . .
C86C C80C H80E 109.7 . .
C72C C80C H80F 109.7 . .
C86C C80C H80F 109.7 . .
H80E C80C H80F 108.2 . .
O8C C81C C86C 117.8(7) . .
O8C C81C C82C 121.2(6) . .
C86C C81C C82C 121.0(6) . .
C83C C82C C81C 119.6(6) . .
C83C C82C C50C 117.8(6) . .
C81C C82C C50C 122.6(6) . .
C84C C83C C82C 119.8(7) . .
C84C C83C H83C 120.1 . .
C82C C83C H83C 120.1 . .
C83C C84C C85C 120.6(7) . .
C83C C84C S8C 119.1(6) . .
C85C C84C S8C 120.3(6) . .
C86C C85C C84C 119.6(7) . .
C86C C85C H85C 120.2 . .
C84C C85C H85C 120.2 . .
C81C C86C C85C 119.3(7) . .
C81C C86C C80C 121.8(6) . .
C85C C86C C80C 118.5(6) . .
O82C S8C O83C 113.7(4) . .
O82C S8C O81C 112.6(4) . .
O83C S8C O81C 112.8(4) . .
O82C S8C C84C 105.2(4) . .
O83C S8C C84C 105.3(3) . .
O81C S8C C84C 106.4(4) . .
C6C C1C C2C 118.9(9) . .
C6C C1C C01C 120.3(9) . .
C2C C1C C01C 120.9(8) . .
C1C C2C C3C 121.0(8) . .
C1C C2C H2C 119.5 . .
C3C C2C H2C 119.5 . .
C4C C3C C2C 119.2(9) . .
C4C C3C C91C 120.0(9) . .
C2C C3C C91C 120.8(8) . .
C3C C4C C5C 119.8(9) . .
C3C C4C H4C 120.1 . .
C5C C4C H4C 120.1 . .
C6C C5C C4C 119.6(9) . .
C6C C5C H5C 120.2 . .
C4C C5C H5C 120.2 . .
C5C C6C C1C 121.5(9) . .
C5C C6C H6C 119.2 . .
C1C C6C H6C 119.2 . .
N01C C01C C1C 110.6(6) . .
N01C C01C H01E 109.5 . .
C1C C01C H01E 109.5 . .
N01C C01C H01F 109.5 . .
C1C C01C H01F 109.5 . .
H01E C01C H01F 108.1 . .
C02C N01C C04C 108.0(7) . .
C02C N01C C01C 126.3(7) . .
C04C N01C C01C 125.7(7) . .
N02C C02C N01C 109.6(8) . .
N02C C02C H02C 125.2 . .
N01C C02C H02C 125.2 . .
C02C N02C C03C 108.2(7) . .
C02C N02C C05C 125.9(8) . .
C03C N02C C05C 125.8(7) . .
C04C C03C N02C 107.3(7) . .
C04C C03C H03C 126.3 . .
N02C C03C H03C 126.3 . .
C03C C04C N01C 106.8(8) . .
C03C C04C H04C 126.6 . .
N01C C04C H04C 126.6 . .
N02C C05C H05G 109.5 . .
N02C C05C H05H 109.5 . .
H05G C05C H05H 109.5 . .
N02C C05C H05I 109.5 . .
H05G C05C H05I 109.5 . .
H05H C05C H05I 109.5 . .
C3C C91C N91C 112.2(7) . .
C3C C91C H91E 109.2 . .
N91C C91C H91E 109.2 . .
C3C C91C H91F 109.2 . .
N91C C91C H91F 109.2 . .
H91E C91C H91F 107.9 . .
C92C N91C C94C 108.8(9) . .
C92C N91C C91C 125.8(8) . .
C94C N91C C91C 125.4(9) . .
N91C C92C N92C 108.2(9) . .
N91C C92C H92C 125.9 . .
N92C C92C H92C 125.9 . .
C93C N92C C92C 108.5(9) . .
C93C N92C C95C 125.7(10) . .
C92C N92C C95C 125.8(11) . .
N92C C93C C94C 108.9(11) . .
N92C C93C H93C 125.6 . .
C94C C93C H93C 125.6 . .
C93C C94C N91C 105.6(12) . .
C93C C94C H94C 127.2 . .
N91C C94C H94C 127.2 . .
N92C C95C H95G 109.5 . .
N92C C95C H95H 109.5 . .
H95G C95C H95H 109.5 . .
N92C C95C H95I 109.5 . .
H95G C95C H95I 109.5 . .
H95H C95C H95I 109.5 . .
C141 P1 C121 110.1(4) . .
C141 P1 C111 106.9(5) . .
C121 P1 C111 110.1(5) . .
C141 P1 C131 108.7(4) . .
C121 P1 C131 107.2(4) . .
C111 P1 C131 113.8(4) . .
C112 C111 C116 120.2(9) . .
C112 C111 P1 119.6(8) . .
C116 C111 P1 119.7(7) . .
C113 C112 C111 118.9(9) . .
C113 C112 H112 120.5 . .
C111 C112 H112 120.5 . .
C114 C113 C112 121.4(8) . .
C114 C113 H113 119.3 . .
C112 C113 H113 119.3 . .
C113 C114 C115 120.0(9) . .
C113 C114 H114 120.0 . .
C115 C114 H114 120.0 . .
C116 C115 C114 118.6(10) . .
C116 C115 H115 120.7 . .
C114 C115 H115 120.7 . .
C115 C116 C111 120.8(9) . .
C115 C116 H116 119.6 . .
C111 C116 H116 119.6 . .
C126 C121 C122 120.3(8) . .
C126 C121 P1 119.0(7) . .
C122 C121 P1 120.3(7) . .
C123 C122 C121 119.9(8) . .
C123 C122 H122 120.1 . .
C121 C122 H122 120.1 . .
C122 C123 C124 119.6(9) . .
C122 C123 H123 120.2 . .
C124 C123 H123 120.2 . .
C125 C124 C123 120.9(8) . .
C125 C124 H124 119.5 . .
C123 C124 H124 119.5 . .
C124 C125 C126 119.4(8) . .
C124 C125 H125 120.3 . .
C126 C125 H125 120.3 . .
C121 C126 C125 119.9(8) . .
C121 C126 H126 120.0 . .
C125 C126 H126 120.0 . .
C132 C131 C136 119.9(8) . .
C132 C131 P1 119.4(7) . .
C136 C131 P1 120.5(7) . .
C131 C132 C133 119.1(8) . .
C131 C132 H132 120.4 . .
C133 C132 H132 120.4 . .
C134 C133 C132 119.7(8) . .
C134 C133 H133 120.1 . .
C132 C133 H133 120.1 . .
C133 C134 C135 121.8(8) . .
C133 C134 H134 119.1 . .
C135 C134 H134 119.1 . .
C134 C135 C136 120.4(9) . .
C134 C135 H135 119.8 . .
C136 C135 H135 119.8 . .
C135 C136 C131 119.1(8) . .
C135 C136 H136 120.5 . .
C131 C136 H136 120.5 . .
C146 C141 C142 120.8(9) . .
C146 C141 P1 121.1(7) . .
C142 C141 P1 117.9(8) . .
C143 C142 C141 117.5(11) . .
C143 C142 H142 121.2 . .
C141 C142 H142 121.2 . .
C144 C143 C142 121.5(10) . .
C144 C143 H143 119.3 . .
C142 C143 H143 119.3 . .
C143 C144 C145 121.4(11) . .
C143 C144 H144 119.3 . .
C145 C144 H144 119.3 . .
C146 C145 C144 117.2(11) . .
C146 C145 H145 121.4 . .
C144 C145 H145 121.4 . .
C141 C146 C145 121.6(9) . .
C141 C146 H146 119.2 . .
C145 C146 H146 119.2 . .
C221 P2 C211 110.1(4) . .
C221 P2 C241 110.9(4) . .
C211 P2 C241 107.1(4) . .
C221 P2 C231 106.3(4) . .
C211 P2 C231 113.3(4) . .
C241 P2 C231 109.1(3) . .
C216 C211 C212 119.9(7) . .
C216 C211 P2 119.7(6) . .
C212 C211 P2 119.9(6) . .
C213 C212 C211 119.3(7) . .
C213 C212 H212 120.4 . .
C211 C212 H212 120.4 . .
C214 C213 C212 120.4(8) . .
C214 C213 H213 119.8 . .
C212 C213 H213 119.8 . .
C213 C214 C215 120.0(8) . .
C213 C214 H214 120.0 . .
C215 C214 H214 120.0 . .
C216 C215 C214 120.1(8) . .
C216 C215 H215 119.9 . .
C214 C215 H215 119.9 . .
C215 C216 C211 120.2(8) . .
C215 C216 H216 119.9 . .
C211 C216 H216 119.9 . .
C226 C221 C222 121.0(8) . .
C226 C221 P2 118.9(6) . .
C222 C221 P2 119.7(7) . .
C223 C222 C221 118.8(9) . .
C223 C222 H222 120.6 . .
C221 C222 H222 120.6 . .
C224 C223 C222 119.5(9) . .
C224 C223 H223 120.2 . .
C222 C223 H223 120.2 . .
C225 C224 C223 122.1(8) . .
C225 C224 H224 118.9 . .
C223 C224 H224 118.9 . .
C224 C225 C226 119.1(9) . .
C224 C225 H225 120.5 . .
C226 C225 H225 120.5 . .
C225 C226 C221 119.4(8) . .
C225 C226 H226 120.3 . .
C221 C226 H226 120.3 . .
C232 C231 C236 119.7(7) . .
C232 C231 P2 119.3(6) . .
C236 C231 P2 121.0(6) . .
C231 C232 C233 120.2(7) . .
C231 C232 H232 119.9 . .
C233 C232 H232 119.9 . .
C234 C233 C232 119.4(8) . .
C234 C233 H233 120.3 . .
C232 C233 H233 120.3 . .
C233 C234 C235 120.4(8) . .
C233 C234 H234 119.8 . .
C235 C234 H234 119.8 . .
C236 C235 C234 120.4(8) . .
C236 C235 H235 119.8 . .
C234 C235 H235 119.8 . .
C235 C236 C231 119.8(8) . .
C235 C236 H236 120.1 . .
C231 C236 H236 120.1 . .
C242 C241 C246 120.6(7) . .
C242 C241 P2 119.2(6) . .
C246 C241 P2 120.1(6) . .
C241 C242 C243 119.6(7) . .
C241 C242 H242 120.2 . .
C243 C242 H242 120.2 . .
C244 C243 C242 119.9(8) . .
C244 C243 H243 120.1 . .
C242 C243 H243 120.1 . .
C243 C244 C245 119.9(8) . .
C243 C244 H244 120.0 . .
C245 C244 H244 120.0 . .
C246 C245 C244 120.3(8) . .
C246 C245 H245 119.9 . .
C244 C245 H245 119.9 . .
C245 C246 C241 119.7(7) . .
C245 C246 H246 120.2 . .
C241 C246 H246 120.2 . .
C311 P3 C341 106.8(4) . .
C311 P3 C321 110.6(4) . .
C341 P3 C321 110.1(4) . .
C311 P3 C331 114.6(4) . .
C341 P3 C331 108.6(4) . .
C321 P3 C331 106.1(4) . .
C312 C311 C316 118.7(8) . .
C312 C311 P3 119.9(6) . .
C316 C311 P3 120.8(7) . .
C313 C312 C311 120.0(8) . .
C313 C312 H312 120.0 . .
C311 C312 H312 120.0 . .
C312 C313 C314 120.4(9) . .
C312 C313 H313 119.8 . .
C314 C313 H313 119.8 . .
C315 C314 C313 119.8(9) . .
C315 C314 H314 120.1 . .
C313 C314 H314 120.1 . .
C316 C315 C314 119.8(10) . .
C316 C315 H315 120.1 . .
C314 C315 H315 120.1 . .
C315 C316 C311 121.3(10) . .
C315 C316 H316 119.4 . .
C311 C316 H316 119.4 . .
C322 C321 C326 120.1(8) . .
C322 C321 P3 118.5(6) . .
C326 C321 P3 120.5(7) . .
C321 C322 C323 120.3(8) . .
C321 C322 H322 119.8 . .
C323 C322 H322 119.8 . .
C324 C323 C322 119.0(9) . .
C324 C323 H323 120.5 . .
C322 C323 H323 120.5 . .
C323 C324 C325 121.7(9) . .
C323 C324 H324 119.1 . .
C325 C324 H324 119.1 . .
C326 C325 C324 118.5(9) . .
C326 C325 H325 120.8 . .
C324 C325 H325 120.8 . .
C325 C326 C321 120.3(10) . .
C325 C326 H326 119.9 . .
C321 C326 H326 119.9 . .
C332 C331 C336 119.7(7) . .
C332 C331 P3 119.9(6) . .
C336 C331 P3 120.3(6) . .
C331 C332 C333 120.2(7) . .
C331 C332 H332 119.9 . .
C333 C332 H332 119.9 . .
C334 C333 C332 119.9(8) . .
C334 C333 H333 120.0 . .
C332 C333 H333 120.0 . .
C333 C334 C335 120.6(8) . .
C333 C334 H334 119.7 . .
C335 C334 H334 119.7 . .
C334 C335 C336 120.6(8) . .
C334 C335 H335 119.7 . .
C336 C335 H335 119.7 . .
C335 C336 C331 119.0(8) . .
C335 C336 H336 120.5 . .
C331 C336 H336 120.5 . .
C342 C341 C346 120.5(7) . .
C342 C341 P3 119.6(6) . .
C346 C341 P3 119.8(6) . .
C341 C342 C343 119.6(8) . .
C341 C342 H342 120.2 . .
C343 C342 H342 120.2 . .
C344 C343 C342 119.9(8) . .
C344 C343 H343 120.1 . .
C342 C343 H343 120.1 . .
C343 C344 C345 120.8(9) . .
C343 C344 H344 119.6 . .
C345 C344 H344 119.6 . .
C344 C345 C346 119.9(8) . .
C344 C345 H345 120.0 . .
C346 C345 H345 120.0 . .
C345 C346 C341 119.2(8) . .
C345 C346 H346 120.4 . .
C341 C346 H346 120.4 . .
O6B Na1 O71B 134.5(3) . 3_666
O6B Na1 O32A 110.7(3) . 2_645
O71B Na1 O32A 105.8(3) 3_666 2_645
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O21A 2.381(6) .
Gd1 O16W 2.382(6) .
Gd1 O51B 2.386(5) .
Gd1 O14W 2.390(6) .
Gd1 O13W 2.408(5) .
Gd1 O12W 2.416(6) .
Gd1 O11W 2.437(6) .
Gd1 O15W 2.460(6) .
O11W H11Y 0.850(5) .
O11W H11Z 0.850(5) .
O12W H12Y 0.850(5) .
O12W H12Z 0.850(5) .
O13W H13Y 0.849(5) .
O13W H13Z 0.849(5) .
O14W H14Y 0.849(5) .
O14W H14Z 0.850(5) .
O15W H15Y 0.850(5) .
O15W H15Z 0.850(5) .
O16W H16Y 0.850(5) .
O16W H16Z 0.850(5) .
Gd2 O51C 2.357(5) .
Gd2 O26W 2.363(6) .
Gd2 O23W 2.391(5) .
Gd2 O22W 2.392(7) .
Gd2 O21W 2.417(6) .
Gd2 O21B 2.420(5) .
Gd2 O24W 2.422(6) .
Gd2 O25W 2.478(6) .
O21W H21Y 0.850(5) .
O21W H21Z 0.850(5) .
O22W H22Y 0.850(5) .
O22W H22Z 0.850(5) .
O23W H23Y 0.849(5) .
O23W H23Z 0.850(5) .
O24W H24Y 0.849(5) .
O24W H24Z 0.850(5) .
O25W H25Y 0.850(5) .
O25W H25Z 0.850(5) .
O26W H26Y 0.850(5) .
O26W H26Z 0.850(5) .
Gd3 O38W 2.328(8) .
Gd3 O31W 2.363(6) .
Gd3 O36W 2.371(6) .
Gd3 O33W 2.374(6) .
Gd3 O35W 2.416(7) .
Gd3 O34W 2.427(8) .
Gd3 O37W 2.433(6) .
Gd3 O32W 2.456(6) .
O31W H31Y 0.850(5) .
O31W H31Z 0.851(5) .
O32W H32Y 0.851(5) .
O32W H32Z 0.850(5) .
O33W H33Y 0.851(5) .
O33W H33Z 0.850(5) .
O34W H34Y 0.850(5) .
O34W H34Z 0.850(5) .
O35W H35Y 0.850(5) .
O35W H35Z 0.850(5) .
O36W H36Y 0.850(5) .
O36W H36Z 0.850(5) .
O37W H37Y 0.851(5) .
O37W H37Z 0.851(5) .
O38W H38Y 0.850(5) .
O38W H38Z 0.850(5) .
Gd4 O42W 2.284(4) .
Gd4 O46W 2.362(5) .
Gd4 O44W 2.366(5) .
Gd4 O11A 2.371(12) .
Gd4 O47W 2.371(5) .
Gd4 O41W 2.375(5) .
Gd4 O45W 2.375(5) .
Gd4 O43W 2.379(5) .
O41W H41Y 0.851(5) .
O41W H41Z 0.851(5) .
O42W H42Y 0.850(5) .
O42W H42Z 0.850(5) .
O43W H43Y 0.851(5) .
O43W H43Z 0.852(5) .
O44W H44Y 0.850(5) .
O44W H44Z 0.851(5) .
O45W H45Y 0.850(5) .
O45W H45Z 0.850(5) .
O46W H46Y 0.850(5) .
O46W H46Z 0.851(5) .
O47W H47Y 0.849(6) .
O47W H47Z 0.850(5) .
Gd5 O56W 2.10(3) .
Gd5 O41B 2.302(8) .
Gd5 O51W 2.348(12) .
Gd5 O55W 2.377(15) .
Gd5 O52W 2.436(9) .
Gd5 O62A 2.448(9) 4_576
Gd5 O53W 2.458(13) .
Gd5 O54W 2.488(14) .
Gd6 O62W 2.03(4) .
Gd6 O63W 2.28(3) .
Gd6 O66W 2.30(3) .
Gd6 O65W 2.36(3) .
Gd6 O64W 2.37(3) .
Gd6 O61W 2.44(2) .
Gd6 O41B 2.794(8) .
O1A C11A 1.373(12) .
O1A H1AA 0.8400 .
C10A C16A 1.528(11) .
C10A C42A 1.535(12) .
C10A H10A 0.9900 .
C10A H10B 0.9900 .
C11A C12A 1.383(13) .
C11A C16A 1.408(12) .
C12A C13A 1.372(16) .
C12A C20A 1.533(13) .
C13A C14A 1.376(13) .
C13A H13A 0.9500 .
C14A C15A 1.399(12) .
C14A S1A 1.751(10) .
C15A C16A 1.381(13) .
C15A H15A 0.9500 .
S1A O13A 1.380(12) .
S1A O12A 1.450(9) .
S1A O11A 1.453(9) .
O2A C21A 1.381(13) .
O2A H2AA 0.8400 .
C20A C26A 1.553(12) .
C20A H20A 0.9900 .
C20A H20B 0.9900 .
C21A C26A 1.374(15) .
C21A C22A 1.421(12) .
C22A C23A 1.378(13) .
C22A C30A 1.524(12) .
C23A C24A 1.404(12) .
C23A H23A 0.9500 .
C24A C25A 1.385(13) .
C24A S2A 1.759(11) .
C25A C26A 1.392(15) .
C25A H25A 0.9500 .
S2A O23A 1.445(7) .
S2A O22A 1.452(8) .
S2A O21A 1.462(6) .
O3A C31A 1.360(10) .
O3A H3AA 0.8400 .
C30A C36A 1.520(11) .
C30A H30A 0.9900 .
C30A H30B 0.9900 .
C31A C32A 1.392(12) .
C31A C36A 1.413(11) .
C32A C33A 1.400(12) .
C32A C40A 1.516(11) .
C33A C34A 1.387(11) .
C33A H33A 0.9500 .
C34A C35A 1.369(12) .
C34A S3A 1.773(8) .
C35A C36A 1.396(12) .
C35A H35A 0.9500 .
S3A O31A 1.445(7) .
S3A O32A 1.449(6) .
S3A O33A 1.460(6) .
O32A Na1 2.861(8) 2_655
O4A C41A 1.367(10) .
O4A H4AA 0.8400 .
C40A C46A 1.515(14) .
C40A H40A 0.9900 .
C40A H40B 0.9900 .
C41A C46A 1.405(12) .
C41A C42A 1.419(13) .
C42A C43A 1.387(13) .
C43A C44A 1.373(13) .
C43A H43A 0.9500 .
C44A C45A 1.385(14) .
C44A S4A 1.760(10) .
C45A C46A 1.392(13) .
C45A H45A 0.9500 .
S4A O41A 1.444(8) .
S4A O43A 1.452(7) .
S4A O42A 1.457(8) .
O5A C51A 1.370(10) .
O5A H5AA 0.8400 .
C50A C56A 1.509(11) .
C50A C82A 1.514(10) .
C50A H50A 0.9900 .
C50A H50B 0.9900 .
C51A C52A 1.382(12) .
C51A C56A 1.407(11) .
C52A C53A 1.395(13) .
C52A C60A 1.531(12) .
C53A C54A 1.382(12) .
C53A H53A 0.9500 .
C54A C55A 1.391(11) .
C54A S5A 1.778(7) .
C55A C56A 1.389(11) .
C55A H55A 0.9500 .
S5A O55A 1.445(7) .
S5A O54A 1.449(7) .
S5A O56A 1.457(8) .
S5A O51A 1.459(7) .
S5A O53A 1.460(7) .
S5A O52A 1.467(7) .
O6A C61A 1.342(12) .
O6A H6AA 0.8400 .
C60A C66A 1.511(16) .
C60A H60A 0.9900 .
C60A H60B 0.9900 .
C61A C66A 1.426(12) .
C61A C62A 1.430(14) .
C62A C63A 1.367(14) .
C62A C70A 1.520(11) .
C63A C64A 1.429(15) .
C63A H63A 0.9500 .
C64A C65A 1.383(17) .
C64A S6A 1.727(8) .
C65A C66A 1.335(16) .
C65A H65A 0.9500 .
S6A O61A 1.371(7) .
S6A O64A 1.418(8) .
S6A O62A 1.455(7) .
S6A O63A 1.464(8) .
S6A O65A 1.475(9) .
S6A O66A 1.482(8) .
O7A C71A 1.345(9) .
O7A H7AA 0.8400 .
C70A C76A 1.526(11) .
C70A H70A 0.9900 .
C70A H70B 0.9900 .
C71A C72A 1.394(10) .
C71A C76A 1.413(11) .
C72A C73A 1.387(11) .
C72A C80A 1.518(10) .
C73A C74A 1.401(11) .
C73A H73A 0.9500 .
C74A C75A 1.397(12) .
C74A S7A 1.765(7) .
C75A C76A 1.368(12) .
C75A H75A 0.9500 .
S7A O74A 1.419(7) .
S7A O72A 1.419(8) .
S7A O76A 1.469(7) .
S7A O73A 1.484(7) .
S7A O71A 1.509(8) .
S7A O75A 1.515(8) .
O8A C81A 1.377(8) .
O8A H8AA 0.8400 .
C80A C86A 1.520(10) .
C80A H80A 0.9900 .
C80A H80B 0.9900 .
C81A C82A 1.399(10) .
C81A C86A 1.406(10) .
C82A C83A 1.391(10) .
C83A C84A 1.390(10) .
C83A H83A 0.9500 .
C84A C85A 1.390(10) .
C84A S8A 1.771(7) .
C85A C86A 1.390(10) .
C85A H85A 0.9500 .
S8A O81A 1.456(6) .
S8A O82A 1.462(6) .
S8A O83A 1.465(6) .
C1A C6A 1.363(14) .
C1A C2A 1.401(13) .
C1A C01A 1.517(13) .
C2A C3A 1.373(12) .
C2A H2A 0.9500 .
C3A C4A 1.381(15) .
C3A C91A 1.496(14) .
C4A C5A 1.381(16) .
C4A H4A 0.9500 .
C5A C6A 1.385(15) .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
C01A N01A 1.468(11) .
C01A H01A 0.9900 .
C01A H01B 0.9900 .
N01A C02A 1.307(14) .
N01A C04A 1.378(12) .
C02A N02A 1.343(12) .
C02A H02A 0.9500 .
N02A C03A 1.361(17) .
N02A C05A 1.466(17) .
C03A C04A 1.325(17) .
C03A H03A 0.9500 .
C04A H04A 0.9500 .
C05A H05A 0.9800 .
C05A H05B 0.9800 .
C05A H05C 0.9800 .
C91A N91A 1.473(12) .
C91A H91A 0.9900 .
C91A H91B 0.9900 .
N91A C92A 1.308(14) .
N91A C94A 1.358(14) .
C92A N92A 1.341(15) .
C92A H92A 0.9500 .
N92A C93A 1.300(15) .
N92A C95A 1.478(15) .
C93A C94A 1.287(16) .
C93A H93A 0.9500 .
C94A H94A 0.9500 .
C95A H95A 0.9800 .
C95A H95B 0.9800 .
C95A H95C 0.9800 .
O1B C11B 1.383(10) .
O1B H1BA 0.8400 .
C10B C42B 1.497(13) .
C10B C16B 1.532(12) .
C10B H10C 0.9900 .
C10B H10D 0.9900 .
C11B C16B 1.383(13) .
C11B C12B 1.401(13) .
C12B C13B 1.388(11) .
C12B C20B 1.510(12) .
C13B C14B 1.387(12) .
C13B H13B 0.9500 .
C14B C15B 1.370(11) .
C14B S1B 1.754(8) .
C15B C16B 1.409(11) .
C15B H15B 0.9500 .
S1B O13B 1.439(9) .
S1B O11B 1.442(7) .
S1B O12B 1.449(9) .
O2B C21B 1.376(10) .
O2B H2BA 0.8400 .
C20B C26B 1.523(12) .
C20B H20C 0.9900 .
C20B H20D 0.9900 .
C21B C26B 1.392(13) .
C21B C22B 1.405(13) .
C22B C23B 1.398(12) .
C22B C30B 1.517(12) .
C23B C24B 1.368(12) .
C23B H23B 0.9500 .
C24B C25B 1.398(12) .
C24B S2B 1.778(8) .
C25B C26B 1.393(12) .
C25B H25B 0.9500 .
S2B O23B 1.449(7) .
S2B O22B 1.452(6) .
S2B O21B 1.465(6) .
O3B C31B 1.355(12) .
O3B H3BA 0.8400 .
C30B C36B 1.528(16) .
C30B H30C 0.9900 .
C30B H30D 0.9900 .
C31B C32B 1.391(17) .
C31B C36B 1.410(13) .
C32B C33B 1.396(14) .
C32B C40B 1.524(12) .
C33B C34B 1.411(13) .
C33B H33B 0.9500 .
C34B C35B 1.384(16) .
C34B S3B 1.778(8) .
C35B C36B 1.383(15) .
C35B H35B 0.9500 .
S3B O34B 1.434(8) .
S3B O33B 1.435(8) .
S3B O32B 1.462(8) .
S3B O31B 1.466(8) .
S3B O35B 1.468(7) .
S3B O36B 1.493(7) .
O4B C41B 1.333(13) .
O4B H4BA 0.8400 .
C40B C46B 1.524(12) .
C40B H40C 0.9900 .
C40B H40D 0.9900 .
C41B C46B 1.412(13) .
C41B C42B 1.420(12) .
C42B C43B 1.396(15) .
C43B C44B 1.373(13) .
C43B H43B 0.9500 .
C44B C45B 1.417(13) .
C44B S4B 1.736(11) .
C45B C46B 1.383(16) .
C45B H45B 0.9500 .
S4B O42B 1.442(8) .
S4B O43B 1.459(6) .
S4B O41B 1.462(7) .
O5B C51B 1.376(10) .
O5B H5BA 0.8400 .
C50B C56B 1.510(10) .
C50B C82B 1.519(10) .
C50B H50C 0.9900 .
C50B H50D 0.9900 .
C51B C52B 1.381(11) .
C51B C56B 1.403(11) .
C52B C53B 1.403(12) .
C52B C60B 1.526(11) .
C53B C54B 1.354(12) .
C53B H53B 0.9500 .
C54B C55B 1.414(11) .
C54B S5B 1.767(9) .
C55B C56B 1.396(12) .
C55B H55B 0.9500 .
S5B O53B 1.444(7) .
S5B O52B 1.453(7) .
S5B O51B 1.472(6) .
O6B C61B 1.366(9) .
O6B Na1 2.645(8) .
O6B H6BA 0.8400 .
C60B C66B 1.536(11) .
C60B H60C 0.9900 .
C60B H60D 0.9900 .
C61B C62B 1.396(11) .
C61B C66B 1.411(10) .
C62B C63B 1.385(11) .
C62B C70B 1.529(10) .
C63B C64B 1.390(11) .
C63B H63B 0.9500 .
C64B C65B 1.394(11) .
C64B S6B 1.763(8) .
C65B C66B 1.370(11) .
C65B H65B 0.9500 .
S6B O62B 1.446(6) .
S6B O63B 1.454(7) .
S6B O61B 1.461(6) .
O7B C71B 1.360(9) .
O7B H7BA 0.8400 .
C70B C76B 1.520(10) .
C70B H70C 0.9900 .
C70B H70D 0.9900 .
C71B C76B 1.400(11) .
C71B C72B 1.412(10) .
C72B C73B 1.389(11) .
C72B C80B 1.528(10) .
C73B C74B 1.397(11) .
C73B H73B 0.9500 .
C74B C75B 1.404(11) .
C74B S7B 1.760(7) .
C75B C76B 1.382(11) .
C75B H75B 0.9500 .
S7B O71B 1.422(6) .
S7B O73B 1.424(6) .
S7B O72B 1.489(6) .
O71B Na1 2.769(9) 3_666
O8B C81B 1.366(10) .
O8B H8BA 0.8400 .
C80B C86B 1.503(11) .
C80B H80C 0.9900 .
C80B H80D 0.9900 .
C81B C86B 1.410(11) .
C81B C82B 1.414(12) .
C82B C83B 1.384(12) .
C83B C84B 1.393(11) .
C83B H83B 0.9500 .
C84B C85B 1.385(12) .
C84B S8B 1.769(8) .
C85B C86B 1.381(12) .
C85B H85B 0.9500 .
S8B O81B 1.444(7) .
S8B O83B 1.463(8) .
S8B O82B 1.464(7) .
C1B C2B 1.399(13) .
C1B C6B 1.399(13) .
C1B C01B 1.526(13) .
C2B C3B 1.384(13) .
C2B H2B 0.9500 .
C3B C4B 1.403(15) .
C3B C91B 1.501(14) .
C4B C5B 1.388(16) .
C4B H4B 0.9500 .
C5B C6B 1.361(14) .
C5B H5B 0.9500 .
C6B H6B 0.9500 .
C01B N01B 1.450(11) .
C01B H01C 0.9900 .
C01B H01D 0.9900 .
N01B C02B 1.322(11) .
N01B C04B 1.376(11) .
C02B N02B 1.334(11) .
C02B H02B 0.9500 .
N02B C03B 1.368(11) .
N02B C05B 1.465(11) .
C03B C04B 1.345(13) .
C03B H03B 0.9500 .
C04B H04B 0.9500 .
C05B H05D 0.9800 .
C05B H05E 0.9800 .
C05B H05F 0.9800 .
C91B N91B 1.487(13) .
C91B H91C 0.9900 .
C91B H91D 0.9900 .
N91B C92B 1.305(12) .
N91B C94B 1.352(14) .
C92B N92B 1.326(12) .
C92B H92B 0.9500 .
N92B C93B 1.352(13) .
N92B C95B 1.461(12) .
C93B C94B 1.323(16) .
C93B H93B 0.9500 .
C94B H94B 0.9500 .
C95B H95D 0.9800 .
C95B H95E 0.9800 .
C95B H95F 0.9800 .
O1C C11C 1.364(10) .
O1C H1CA 0.8400 .
C10C C16C 1.518(11) .
C10C C42C 1.525(11) .
C10C H10E 0.9900 .
C10C H10F 0.9900 .
C11C C12C 1.371(13) .
C11C C16C 1.384(11) .
C12C C13C 1.391(13) .
C12C C20C 1.526(11) .
C13C C14C 1.406(10) .
C13C H13C 0.9500 .
C14C C15C 1.377(12) .
C14C S1C 1.770(8) .
C15C C16C 1.396(11) .
C15C H15C 0.9500 .
S1C O13C 1.443(7) .
S1C O12C 1.463(8) .
S1C O11C 1.465(6) .
O2C C21C 1.350(12) .
O2C H2CA 0.8400 .
C20C C26C 1.526(12) .
C20C H20E 0.9900 .
C20C H20F 0.9900 .
C21C C26C 1.401(15) .
C21C C22C 1.405(13) .
C22C C23C 1.378(16) .
C22C C30C 1.517(15) .
C23C C24C 1.361(17) .
C23C H23C 0.9500 .
C24C C25C 1.405(14) .
C24C S2C 1.764(12) .
C25C C26C 1.390(14) .
C25C H25C 0.9500 .
S2C O22C 1.454(8) .
S2C O21C 1.461(8) .
S2C O23C 1.473(9) .
O3C C31C 1.373(10) .
O3C H3CA 0.8400 .
C30C C36C 1.512(15) .
C30C H30E 0.9900 .
C30C H30F 0.9900 .
C31C C36C 1.394(13) .
C31C C32C 1.402(14) .
C32C C33C 1.391(12) .
C32C C40C 1.511(12) .
C33C C34C 1.389(13) .
C33C H33C 0.9500 .
C34C C35C 1.380(15) .
C34C S3C 1.766(7) .
C35C C36C 1.390(14) .
C35C H35C 0.9500 .
S3C O33C 1.433(8) .
S3C O35C 1.442(8) .
S3C O34C 1.443(8) .
S3C O32C 1.476(7) .
S3C O31C 1.509(8) .
S3C O36C 1.519(8) .
O4C C41C 1.362(9) .
O4C H4CA 0.8400 .
C40C C46C 1.526(10) .
C40C H40E 0.9900 .
C40C H40F 0.9900 .
C41C C42C 1.404(10) .
C41C C46C 1.406(11) .
C42C C43C 1.373(11) .
C43C C44C 1.409(11) .
C43C H43C 0.9500 .
C44C C45C 1.395(10) .
C44C S4C 1.764(7) .
C45C C46C 1.396(11) .
C45C H45C 0.9500 .
S4C O42C 1.449(6) .
S4C O43C 1.469(6) .
S4C O41C 1.476(5) .
O5C C51C 1.374(9) .
O5C H5CA 0.8400 .
C50C C56C 1.518(10) .
C50C C82C 1.538(10) .
C50C H50E 0.9900 .
C50C H50F 0.9900 .
C51C C56C 1.382(11) .
C51C C52C 1.407(11) .
C52C C53C 1.402(11) .
C52C C60C 1.513(11) .
C53C C54C 1.391(12) .
C53C H53C 0.9500 .
C54C C55C 1.385(11) .
C54C S5C 1.763(8) .
C55C C56C 1.395(11) .
C55C H55C 0.9500 .
S5C O53C 1.449(6) .
S5C O52C 1.468(6) .
S5C O51C 1.471(6) .
O6C C61C 1.372(9) .
O6C H6CA 0.8400 .
C60C C66C 1.522(11) .
C60C H60E 0.9900 .
C60C H60F 0.9900 .
C61C C66C 1.396(11) .
C61C C62C 1.410(11) .
C62C C63C 1.381(11) .
C62C C70C 1.520(10) .
C63C C64C 1.388(11) .
C63C H63C 0.9500 .
C64C C65C 1.369(12) .
C64C S6C 1.770(7) .
C65C C66C 1.394(11) .
C65C H65C 0.9500 .
S6C O64C 1.432(8) .
S6C O62C 1.442(7) .
S6C O63C 1.449(7) .
S6C O66C 1.458(7) .
S6C O65C 1.469(7) .
S6C O61C 1.479(7) .
O7C C71C 1.348(9) .
O7C H7CA 0.8400 .
C70C C76C 1.501(10) .
C70C H70E 0.9900 .
C70C H70F 0.9900 .
C71C C72C 1.409(10) .
C71C C76C 1.411(11) .
C72C C73C 1.398(10) .
C72C C80C 1.510(10) .
C73C C74C 1.400(11) .
C73C H73C 0.9500 .
C74C C75C 1.401(11) .
C74C S7C 1.757(7) .
C75C C76C 1.389(10) .
C75C H75C 0.9500 .
S7C O71C 1.453(5) .
S7C O73C 1.459(6) .
S7C O72C 1.464(6) .
O8C C81C 1.378(8) .
O8C H8CA 0.8400 .
C80C C86C 1.538(10) .
C80C H80E 0.9900 .
C80C H80F 0.9900 .
C81C C86C 1.390(10) .
C81C C82C 1.394(11) .
C82C C83C 1.394(10) .
C83C C84C 1.384(10) .
C83C H83C 0.9500 .
C84C C85C 1.402(11) .
C84C S8C 1.771(7) .
C85C C86C 1.398(10) .
C85C H85C 0.9500 .
S8C O82C 1.456(7) .
S8C O83C 1.460(6) .
S8C O81C 1.468(6) .
C1C C6C 1.387(13) .
C1C C2C 1.395(13) .
C1C C01C 1.500(13) .
C2C C3C 1.405(13) .
C2C H2C 0.9500 .
C3C C4C 1.392(13) .
C3C C91C 1.493(13) .
C4C C5C 1.414(15) .
C4C H4C 0.9500 .
C5C C6C 1.375(14) .
C5C H5C 0.9500 .
C6C H6C 0.9500 .
C01C N01C 1.470(10) .
C01C H01E 0.9900 .
C01C H01F 0.9900 .
N01C C02C 1.327(12) .
N01C C04C 1.375(10) .
C02C N02C 1.324(11) .
C02C H02C 0.9500 .
N02C C03C 1.366(11) .
N02C C05C 1.472(11) .
C03C C04C 1.363(12) .
C03C H03C 0.9500 .
C04C H04C 0.9500 .
C05C H05G 0.9800 .
C05C H05H 0.9800 .
C05C H05I 0.9800 .
C91C N91C 1.493(11) .
C91C H91E 0.9900 .
C91C H91F 0.9900 .
N91C C92C 1.299(12) .
N91C C94C 1.361(15) .
C92C N92C 1.321(12) .
C92C H92C 0.9500 .
N92C C93C 1.314(16) .
N92C C95C 1.468(13) .
C93C C94C 1.331(18) .
C93C H93C 0.9500 .
C94C H94C 0.9500 .
C95C H95G 0.9800 .
C95C H95H 0.9800 .
C95C H95I 0.9800 .
P1 C141 1.789(10) .
P1 C121 1.791(9) .
P1 C111 1.792(9) .
P1 C131 1.807(9) .
C111 C112 1.392(13) .
C111 C116 1.396(15) .
C112 C113 1.389(13) .
C112 H112 0.9500 .
C113 C114 1.371(15) .
C113 H113 0.9500 .
C114 C115 1.419(14) .
C114 H114 0.9500 .
C115 C116 1.383(14) .
C115 H115 0.9500 .
C116 H116 0.9500 .
C121 C126 1.388(12) .
C121 C122 1.405(13) .
C122 C123 1.380(14) .
C122 H122 0.9500 .
C123 C124 1.395(13) .
C123 H123 0.9500 .
C124 C125 1.391(13) .
C124 H124 0.9500 .
C125 C126 1.394(11) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C131 C132 1.399(12) .
C131 C136 1.406(13) .
C132 C133 1.415(12) .
C132 H132 0.9500 .
C133 C134 1.358(12) .
C133 H133 0.9500 .
C134 C135 1.369(13) .
C134 H134 0.9500 .
C135 C136 1.393(13) .
C135 H135 0.9500 .
C136 H136 0.9500 .
C141 C146 1.388(14) .
C141 C142 1.411(13) .
C142 C143 1.396(16) .
C142 H142 0.9500 .
C143 C144 1.372(18) .
C143 H143 0.9500 .
C144 C145 1.417(15) .
C144 H144 0.9500 .
C145 C146 1.389(14) .
C145 H145 0.9500 .
C146 H146 0.9500 .
P2 C221 1.782(8) .
P2 C211 1.800(8) .
P2 C241 1.801(8) .
P2 C231 1.810(8) .
C211 C216 1.383(11) .
C211 C212 1.401(12) .
C212 C213 1.389(12) .
C212 H212 0.9500 .
C213 C214 1.381(12) .
C213 H213 0.9500 .
C214 C215 1.385(13) .
C214 H214 0.9500 .
C215 C216 1.381(12) .
C215 H215 0.9500 .
C216 H216 0.9500 .
C221 C226 1.403(12) .
C221 C222 1.406(12) .
C222 C223 1.392(13) .
C222 H222 0.9500 .
C223 C224 1.391(15) .
C223 H223 0.9500 .
C224 C225 1.380(14) .
C224 H224 0.9500 .
C225 C226 1.398(11) .
C225 H225 0.9500 .
C226 H226 0.9500 .
C231 C232 1.387(11) .
C231 C236 1.402(11) .
C232 C233 1.407(11) .
C232 H232 0.9500 .
C233 C234 1.380(12) .
C233 H233 0.9500 .
C234 C235 1.393(13) .
C234 H234 0.9500 .
C235 C236 1.380(12) .
C235 H235 0.9500 .
C236 H236 0.9500 .
C241 C242 1.383(11) .
C241 C246 1.384(11) .
C242 C243 1.403(12) .
C242 H242 0.9500 .
C243 C244 1.379(12) .
C243 H243 0.9500 .
C244 C245 1.396(12) .
C244 H244 0.9500 .
C245 C246 1.383(11) .
C245 H245 0.9500 .
C246 H246 0.9500 .
P3 C311 1.779(8) .
P3 C341 1.796(8) .
P3 C321 1.802(8) .
P3 C331 1.819(7) .
C311 C312 1.397(12) .
C311 C316 1.397(12) .
C312 C313 1.385(12) .
C312 H312 0.9500 .
C313 C314 1.393(15) .
C313 H313 0.9500 .
C314 C315 1.382(17) .
C314 H314 0.9500 .
C315 C316 1.374(14) .
C315 H315 0.9500 .
C316 H316 0.9500 .
C321 C322 1.377(13) .
C321 C326 1.399(12) .
C322 C323 1.393(12) .
C322 H322 0.9500 .
C323 C324 1.376(14) .
C323 H323 0.9500 .
C324 C325 1.397(16) .
C324 H324 0.9500 .
C325 C326 1.384(14) .
C325 H325 0.9500 .
C326 H326 0.9500 .
C331 C332 1.383(11) .
C331 C336 1.398(11) .
C332 C333 1.384(12) .
C332 H332 0.9500 .
C333 C334 1.362(12) .
C333 H333 0.9500 .
C334 C335 1.374(12) .
C334 H334 0.9500 .
C335 C336 1.379(11) .
C335 H335 0.9500 .
C336 H336 0.9500 .
C341 C342 1.378(11) .
C341 C346 1.398(11) .
C342 C343 1.398(12) .
C342 H342 0.9500 .
C343 C344 1.373(13) .
C343 H343 0.9500 .
C344 C345 1.381(13) .
C344 H344 0.9500 .
C345 C346 1.390(12) .
C345 H345 0.9500 .
C346 H346 0.9500 .
O73W O89W 1.49(10) 4_676
O77W O84W 1.69(4) 4_576
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O11W H11Y O50W 0.850(5) 2.13(7) 2.760(13) 130(9) . yes
O11W H11Z O60W 0.850(5) 1.95(6) 2.629(13) 136(7) . yes
O12W H12Y O17W 0.850(5) 2.00(5) 2.798(8) 155(10) . yes
O12W H12Z O41C 0.850(5) 1.92(2) 2.716(8) 156(5) 4_575 yes
O13W H13Y O13B 0.849(5) 1.83(3) 2.659(10) 165(10) 4_575 yes
O13W H13Z O42C 0.849(5) 1.97(2) 2.772(8) 156(4) 4_575 yes
O14W H14Y O52B 0.849(5) 1.982(12) 2.750(9) 149.9(14) . yes
O14W H14Z O11B 0.850(5) 1.99(6) 2.766(9) 152(11) 4_575 yes
O15W H15Y O11B 0.850(5) 2.370(18) 3.211(9) 171(8) 4_575 yes
O15W H15Z O21A 0.850(5) 2.49(7) 2.906(9) 111(6) . yes
O15W H15Z O82C 0.850(5) 2.15(7) 2.735(8) 126(8) 4_575 yes
O15W H15Z O84W^a 0.850(5) 2.38(7) 3.01(4) 131(6) . yes
O16W H16Y O81C 0.850(5) 1.94(3) 2.760(8) 163(11) 4_575 yes
O16W H16Z O18W 0.850(5) 1.87(5) 2.656(10) 153(10) 4_575 yes
O21W H21Y O07W 0.850(5) 1.94(5) 2.702(9) 149(8) . yes
O21W H21Z O27W 0.850(5) 1.93(4) 2.716(11) 154(8) . yes
O22W H22Y O41A 0.850(5) 1.94(4) 2.682(10) 145(7) 4_676 yes
O22W H22Z O73W^a 0.850(5) 2.04(7) 2.819(16) 152(12) . yes
O22W H22Z O73'^b 0.850(5) 1.76(2) 2.61(2) 176(3) . yes
O23W H23Y O42A 0.849(5) 1.93(2) 2.739(9) 160(5) 4_676 yes
O23W H23Z O13C 0.850(5) 1.818(15) 2.665(9) 174(11) 4_575 yes
O24W H24Y O11C 0.849(5) 1.98(3) 2.797(8) 161(8) 4_575 yes
O24W H24Z O52C 0.850(5) 1.870(16) 2.687(8) 161(4) . yes
O25W H25Y O11C 0.850(5) 2.59(2) 3.387(9) 156(4) 4_575 yes
O25W H25Z O82A 0.850(5) 2.30(10) 2.741(8) 113(8) 4_676 yes
O26W H26Y O81A 0.850(5) 2.06(5) 2.840(9) 153(11) 4_676 yes
O26W H26Z O74W^a 0.850(5) 1.87(4) 2.655(15) 153(8) 4_676 yes
O26W H26Z O74'^b 0.850(5) 1.89(5) 2.69(3) 155(9) 4_676 yes
O31W H31Y O43C 0.850(5) 1.93(3) 2.763(9) 164(11) . yes
O31W H31Z O58W 0.851(5) 2.10(10) 2.612(12) 118(9) . yes
O32W H32Y O41C 0.851(5) 1.866(17) 2.684(8) 161(4) . yes
O32W H32Z O09W 0.850(5) 1.89(5) 2.642(9) 146(8) 4_576 yes
O33W H33Y O11C 0.851(5) 1.956(14) 2.785(9) 164(5) . yes
O33W H33Z O61B 0.850(5) 1.891(10) 2.740(8) 176(8) 4_576 yes
O34W H34Y O53A^a 0.850(5) 2.17(5) 2.794(13) 130(6) 1_656 yes
O34W H34Y O71W^a 0.850(5) 2.29(4) 3.092(19) 157(9) . yes
O34W H34Y O71'^b 0.850(5) 2.473(19) 3.295(17) 163(3) . yes
O35W H35Y O04W 0.850(5) 2.09(6) 2.845(10) 147(10) . yes
O35W H35Z O52A^a 0.850(5) 2.125(15) 2.902(13) 151.8(16) 1_656 yes
O35W H35Z O55A^b 0.850(5) 1.71(3) 2.499(12) 153(6) 1_656 yes
O36W H36Y O73C 0.850(5) 1.883(11) 2.732(8) 176(9) . yes
O36W H36Z O20W 0.850(5) 1.89(4) 2.691(9) 157(10) 4_576 yes
O37W H37Y O06W 0.851(5) 2.52(5) 3.208(9) 138(7) 4_576 yes
O37W H37Z O61B 0.851(5) 2.528(11) 3.343(8) 160.8(14) 4_576 yes
O38W H38Y O06W 0.850(5) 1.89(3) 2.693(10) 158(9) 4_576 yes
O38W H38Z O71W^a 0.850(5) 1.84(6) 2.59(2) 147(10) . yes
O38W H38Z O71'^b 0.850(5) 1.728(18) 2.571(17) 171(6) . yes
O41W H41Y O63C^a 0.851(5) 2.23(8) 2.786(14) 123(8) 4_475 yes
O41W H41Z O23C 0.851(5) 2.45(3) 3.231(13) 153(6) 4_475 yes
O41W H41Z O85'^b 0.851(5) 2.06(8) 2.64(3) 125(8) 4_475 yes
O42W H42Y O78'^b 0.850(5) 2.54(4) 3.10(3) 124.6(16) . yes
O42W H42Z O82B 0.850(5) 2.30(8) 2.720(9) 111(6) . yes
O42W H42Z O21C 0.850(5) 2.51(3) 3.166(9) 135(4) 4_475 yes
O42W H42Z O23C 0.850(5) 2.59(7) 3.106(10) 121(6) 4_475 yes
O43W H43Y O53B 0.851(5) 2.13(7) 2.867(13) 144(12) . yes
O44W H44Y O70W 0.850(5) 2.30(12) 2.97(2) 136(14) . yes
O44W H44Y O87'^b 0.850(5) 2.36(13) 2.94(3) 126(13) . yes
O44W H44Z O90'^b 0.851(5) 1.81(4) 2.65(3) 169(13) . yes
O45W H45Y O61C^a 0.850(5) 2.22(7) 2.846(13) 130(8) 4_475 yes
O45W H45Y O63C^a 0.850(5) 2.641(18) 3.468(15) 164.7(18) 4_475 yes
O45W H45Y O66C^b 0.850(5) 1.797(16) 2.645(14) 175(2) 4_475 yes
O45W H45Z O89W^a 0.850(5) 1.91(10) 2.75(10) 171(11) . yes
O46W H46Y O23C 0.850(5) 1.78(7) 2.548(16) 149(13) 4_475 yes
O46W H46Z O83W^a 0.851(5) 1.94(9) 2.62(2) 136(12) . yes
O46W H46Z O83'^b 0.851(5) 2.15(6) 2.70(2) 123(6) . yes
O47W H47Z O87W^a 0.850(5) 1.97(4) 2.65(2) 137(5) . yes
O47W H47Z O87'^b 0.850(5) 2.09(5) 2.90(3) 161(13) . yes
O1A H1AA O4A 0.84 1.88 2.707(9) 169.6 . yes
O2A H2AA O1A 0.84 2.30 3.006(9) 142.0 . yes
O2A H2AA O48W 0.84 2.13 2.784(11) 134.3 3_676 yes
O3A H3AA O2A 0.84 1.90 2.732(9) 169.9 . yes
O4A H4AA O3A 0.84 2.22 2.877(8) 135.4 . yes
O4A H4AA O32C^a 0.84 2.29 2.715(13) 111.8 3_676 yes
O4A H4AA O35C^b 0.84 2.07 2.553(11) 116.4 3_676 yes
O5A H5AA O8A 0.84 1.97 2.757(8) 156.2 . yes
O6A H6AA O5A 0.84 1.89 2.716(8) 166.2 . yes
O7A H7AA O6A 0.84 2.13 2.908(7) 154.4 . yes
O8A H8AA O7A 0.84 2.06 2.880(7) 164.8 . yes
O1B H1BA O4B 0.84 1.91 2.741(10) 171.4 . yes
O2B H2BA O1B 0.84 2.22 2.937(10) 143.8 . yes
O2B H2BA O72W^a 0.84 1.81 2.48(4) 134.6 3_676 yes
O2B H2BA O72'^b 0.84 2.23 2.90(2) 136.5 3_676 yes
O3B H3BA O2B 0.84 1.90 2.724(13) 167.8 . yes
O4B H4BA O3B 0.84 2.24 2.892(9) 135.2 . yes
O4B H4BA O32B^a 0.84 2.27 2.707(13) 112.5 3_676 yes
O4B H4BA O35B^b 0.84 2.10 2.571(11) 115.2 3_676 yes
O5B H5BA O8B 0.84 1.99 2.783(8) 157.1 . yes
O6B H6BA O5B 0.84 1.86 2.696(8) 170.4 . yes
O7B H7BA O6B 0.84 2.08 2.888(7) 162.3 . yes
O8B H8BA O7B 0.84 2.05 2.863(8) 162.2 . yes
O1C H1CA O4C 0.84 1.85 2.679(9) 169.0 . yes
O2C H2CA O1C 0.84 2.57 3.013(8) 114.5 . yes
O2C H2CA O05W 0.84 1.95 2.713(9) 150.4 . yes
O3C H3CA O2C 0.84 1.88 2.704(9) 168.7 . yes
O4C H4CA O32A 0.84 2.08 2.601(8) 119.4 3_676 yes
O4C H4CA O3C 0.84 2.19 2.830(8) 133.1 . yes
O5C H5CA O8C 0.84 1.96 2.756(7) 156.6 . yes
O6C H6CA O5C 0.84 1.89 2.710(8) 165.4 . yes
O7C H7CA O6C 0.84 2.12 2.932(7) 163.3 . yes
O8C H8CA O7C 0.84 2.04 2.861(8) 167.1 . yes
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
O1A C11A C12A C13A 175.8(8) .
C16A C11A C12A C13A -3.4(13) .
O1A C11A C12A C20A -5.7(12) .
C16A C11A C12A C20A 175.1(8) .
C11A C12A C13A C14A 2.7(14) .
C20A C12A C13A C14A -175.8(8) .
C12A C13A C14A C15A -0.7(14) .
C12A C13A C14A S1A 178.6(7) .
C13A C14A C15A C16A -0.6(13) .
S1A C14A C15A C16A -179.9(6) .
C14A C15A C16A C11A 0.0(12) .
C14A C15A C16A C10A 179.3(7) .
O1A C11A C16A C15A -177.1(7) .
C12A C11A C16A C15A 2.0(12) .
O1A C11A C16A C10A 3.6(12) .
C12A C11A C16A C10A -177.2(8) .
C42A C10A C16A C15A -107.4(9) .
C42A C10A C16A C11A 71.9(10) .
C13A C14A S1A O13A 80.9(10) .
C15A C14A S1A O13A -99.7(10) .
C13A C14A S1A O12A -37.9(10) .
C15A C14A S1A O12A 141.4(8) .
C13A C14A S1A O11A -156.4(9) .
C15A C14A S1A O11A 22.9(9) .
O13A S1A O11A Gd4 -113.2(11) .
O12A S1A O11A Gd4 12.4(11) .
C14A S1A O11A Gd4 128.0(8) .
C13A C12A C20A C26A 103.0(11) .
C11A C12A C20A C26A -75.5(12) .
C26A C21A C22A C23A -2.8(12) .
O2A C21A C22A C23A 179.3(7) .
C26A C21A C22A C30A 176.2(7) .
O2A C21A C22A C30A -1.6(11) .
C21A C22A C23A C24A 1.3(12) .
C30A C22A C23A C24A -177.7(7) .
C22A C23A C24A C25A 0.1(12) .
C22A C23A C24A S2A 178.0(6) .
C23A C24A C25A C26A -0.1(12) .
S2A C24A C25A C26A -178.0(6) .
O2A C21A C26A C25A -179.6(8) .
C22A C21A C26A C25A 2.8(12) .
O2A C21A C26A C20A 1.4(13) .
C22A C21A C26A C20A -176.2(8) .
C24A C25A C26A C21A -1.3(12) .
C24A C25A C26A C20A 177.7(8) .
C12A C20A C26A C21A 109.3(11) .
C12A C20A C26A C25A -69.7(11) .
C25A C24A S2A O23A 156.7(7) .
C23A C24A S2A O23A -21.1(8) .
C25A C24A S2A O22A 35.2(8) .
C23A C24A S2A O22A -142.7(7) .
C25A C24A S2A O21A -83.0(8) .
C23A C24A S2A O21A 99.1(7) .
O23A S2A O21A Gd1 -102.8(6) .
O22A S2A O21A Gd1 25.3(7) .
C24A S2A O21A Gd1 141.4(5) .
C23A C22A C30A C36A 78.9(10) .
C21A C22A C30A C36A -100.1(9) .
O3A C31A C32A C33A 175.7(8) .
C36A C31A C32A C33A -5.7(13) .
O3A C31A C32A C40A -2.2(13) .
C36A C31A C32A C40A 176.4(8) .
C31A C32A C33A C34A 2.2(12) .
C40A C32A C33A C34A -179.9(8) .
C32A C33A C34A C35A 1.6(12) .
C32A C33A C34A S3A -175.6(6) .
C33A C34A C35A C36A -2.0(13) .
S3A C34A C35A C36A 175.3(6) .
C34A C35A C36A C31A -1.4(12) .
C34A C35A C36A C30A -178.1(8) .
O3A C31A C36A C35A -176.3(8) .
C32A C31A C36A C35A 5.3(13) .
O3A C31A C36A C30A 0.4(14) .
C32A C31A C36A C30A -178.1(8) .
C22A C30A C36A C35A -118.5(9) .
C22A C30A C36A C31A 64.9(11) .
C35A C34A S3A O31A -176.0(7) .
C33A C34A S3A O31A 1.3(8) .
C35A C34A S3A O32A -55.6(7) .
C33A C34A S3A O32A 121.7(7) .
C35A C34A S3A O33A 62.4(8) .
C33A C34A S3A O33A -120.3(7) .
O31A S3A O32A Na1 -110.8(6) 2_655
O33A S3A O32A Na1 17.5(8) 2_655
C34A S3A O32A Na1 133.3(6) 2_655
C31A C32A C40A C46A -69.0(11) .
C33A C32A C40A C46A 113.2(9) .
O4A C41A C42A C43A 176.3(7) .
C46A C41A C42A C43A -4.1(11) .
O4A C41A C42A C10A -1.7(10) .
C46A C41A C42A C10A 177.9(7) .
C16A C10A C42A C43A 82.3(10) .
C16A C10A C42A C41A -99.7(9) .
C41A C42A C43A C44A 1.2(11) .
C10A C42A C43A C44A 179.2(7) .
C42A C43A C44A C45A 1.8(12) .
C42A C43A C44A S4A 179.4(6) .
C43A C44A C45A C46A -2.1(12) .
S4A C44A C45A C46A -179.6(6) .
C44A C45A C46A C41A -0.7(12) .
C44A C45A C46A C40A 178.4(7) .
O4A C41A C46A C45A -176.6(7) .
C42A C41A C46A C45A 3.8(11) .
O4A C41A C46A C40A 4.3(12) .
C42A C41A C46A C40A -175.3(7) .
C32A C40A C46A C45A -74.2(10) .
C32A C40A C46A C41A 104.8(9) .
C43A C44A S4A O41A 34.2(8) .
C45A C44A S4A O41A -148.3(7) .
C43A C44A S4A O43A -86.0(7) .
C45A C44A S4A O43A 91.5(8) .
C43A C44A S4A O42A 153.7(7) .
C45A C44A S4A O42A -28.8(8) .
O5A C51A C52A C53A -179.6(9) .
C56A C51A C52A C53A 2.9(15) .
O5A C51A C52A C60A -4.7(15) .
C56A C51A C52A C60A 177.8(9) .
C51A C52A C53A C54A -1.0(15) .
C60A C52A C53A C54A -176.0(9) .
C52A C53A C54A C55A -0.7(15) .
C52A C53A C54A S5A 175.2(8) .
C53A C54A C55A C56A 0.4(13) .
S5A C54A C55A C56A -175.4(6) .
C54A C55A C56A C51A 1.4(12) .
C54A C55A C56A C50A 179.4(7) .
O5A C51A C56A C55A 179.2(7) .
C52A C51A C56A C55A -3.1(13) .
O5A C51A C56A C50A 1.2(11) .
C52A C51A C56A C50A 178.8(8) .
C82A C50A C56A C55A -100.9(8) .
C82A C50A C56A C51A 77.1(9) .
C53A C54A S5A O55A 155.6(9) .
C55A C54A S5A O55A -28.5(9) .
C53A C54A S5A O54A 34.2(10) .
C55A C54A S5A O54A -150.0(8) .
C53A C54A S5A O56A -84.9(9) .
C55A C54A S5A O56A 91.0(9) .
C53A C54A S5A O51A 11.1(10) .
C55A C54A S5A O51A -173.0(8) .
C53A C54A S5A O53A -110.1(9) .
C55A C54A S5A O53A 65.8(9) .
C53A C54A S5A O52A 131.1(9) .
C55A C54A S5A O52A -53.0(9) .
C51A C52A C60A C66A -73.8(13) .
C53A C52A C60A C66A 101.1(10) .
O6A C61A C62A C63A 177.5(8) .
C66A C61A C62A C63A -4.4(11) .
O6A C61A C62A C70A -5.0(12) .
C66A C61A C62A C70A 173.1(7) .
C61A C62A C63A C64A 1.3(12) .
C70A C62A C63A C64A -176.3(8) .
C62A C63A C64A C65A 2.3(14) .
C62A C63A C64A S6A -174.5(7) .
C63A C64A C65A C66A -2.8(14) .
S6A C64A C65A C66A 174.0(7) .
C64A C65A C66A C61A -0.4(13) .
C64A C65A C66A C60A -179.9(8) .
O6A C61A C66A C65A -177.6(7) .
C62A C61A C66A C65A 4.0(12) .
O6A C61A C66A C60A 1.8(10) .
C62A C61A C66A C60A -176.5(7) .
C52A C60A C66A C65A -79.6(11) .
C52A C60A C66A C61A 100.9(10) .
C65A C64A S6A O61A 121.8(9) .
C63A C64A S6A O61A -61.3(9) .
C65A C64A S6A O64A 83.3(12) .
C63A C64A S6A O64A -99.8(11) .
C65A C64A S6A O62A -1.2(10) .
C63A C64A S6A O62A 175.8(8) .
C65A C64A S6A O63A -119.0(9) .
C63A C64A S6A O63A 57.9(10) .
C65A C64A S6A O65A -38.7(12) .
C63A C64A S6A O65A 138.2(11) .
C65A C64A S6A O66A -153.8(10) .
C63A C64A S6A O66A 23.1(11) .
O61A S6A O62A Gd5 151.9(12) 4_575
O63A S6A O62A Gd5 26.5(16) 4_575
C64A S6A O62A Gd5 -90.6(13) 4_575
C63A C62A C70A C76A 75.2(9) .
C61A C62A C70A C76A -102.3(9) .
O7A C71A C72A C73A -179.6(7) .
C76A C71A C72A C73A 0.3(10) .
O7A C71A C72A C80A -2.4(11) .
C76A C71A C72A C80A 177.4(6) .
C71A C72A C73A C74A -0.1(11) .
C80A C72A C73A C74A -177.3(7) .
C72A C73A C74A C75A 0.3(11) .
C72A C73A C74A S7A 179.5(6) .
C73A C74A C75A C76A -0.6(12) .
S7A C74A C75A C76A -179.9(6) .
C74A C75A C76A C71A 0.7(11) .
C74A C75A C76A C70A 178.6(7) .
O7A C71A C76A C75A 179.3(7) .
C72A C71A C76A C75A -0.6(11) .
O7A C71A C76A C70A 1.4(10) .
C72A C71A C76A C70A -178.5(7) .
C62A C70A C76A C75A -93.4(9) .
C62A C70A C76A C71A 84.5(9) .
C75A C74A S7A O74A 171.1(8) .
C73A C74A S7A O74A -8.2(9) .
C75A C74A S7A O72A -51.9(9) .
C73A C74A S7A O72A 128.8(8) .
C75A C74A S7A O76A 44.0(8) .
C73A C74A S7A O76A -135.2(8) .
C75A C74A S7A O73A 74.0(9) .
C73A C74A S7A O73A -105.2(8) .
C75A C74A S7A O71A -173.2(8) .
C73A C74A S7A O71A 7.5(9) .
C75A C74A S7A O75A -69.5(8) .
C73A C74A S7A O75A 111.2(8) .
C73A C72A C80A C86A 93.7(8) .
C71A C72A C80A C86A -83.4(8) .
O8A C81A C82A C83A 179.7(6) .
C86A C81A C82A C83A 1.5(10) .
O8A C81A C82A C50A -3.2(11) .
C86A C81A C82A C50A 178.5(6) .
C56A C50A C82A C83A 74.3(9) .
C56A C50A C82A C81A -102.7(8) .
C81A C82A C83A C84A -2.7(10) .
C50A C82A C83A C84A -179.9(6) .
C82A C83A C84A C85A 1.7(10) .
C82A C83A C84A S8A -177.3(5) .
C83A C84A C85A C86A 0.6(10) .
S8A C84A C85A C86A 179.6(5) .
C84A C85A C86A C81A -1.8(10) .
C84A C85A C86A C80A 172.9(6) .
O8A C81A C86A C85A -177.6(6) .
C82A C81A C86A C85A 0.7(10) .
O8A C81A C86A C80A 7.8(9) .
C82A C81A C86A C80A -173.9(6) .
C72A C80A C86A C85A -75.7(8) .
C72A C80A C86A C81A 98.9(7) .
C83A C84A S8A O81A -158.4(6) .
C85A C84A S8A O81A 22.6(7) .
C83A C84A S8A O82A -38.2(7) .
C85A C84A S8A O82A 142.8(6) .
C83A C84A S8A O83A 81.2(6) .
C85A C84A S8A O83A -97.7(6) .
C6A C1A C2A C3A 0.0(12) .
C01A C1A C2A C3A 179.3(7) .
C1A C2A C3A C4A 0.7(12) .
C1A C2A C3A C91A -179.3(8) .
C2A C3A C4A C5A 1.0(14) .
C91A C3A C4A C5A -179.0(9) .
C3A C4A C5A C6A -3.4(15) .
C2A C1A C6A C5A -2.4(15) .
C01A C1A C6A C5A 178.3(9) .
C4A C5A C6A C1A 4.2(16) .
C6A C1A C01A N01A 101.0(11) .
C2A C1A C01A N01A -78.3(10) .
C1A C01A N01A C02A 112.7(10) .
C1A C01A N01A C04A -66.9(11) .
C04A N01A C02A N02A 0.2(10) .
C01A N01A C02A N02A -179.5(8) .
N01A C02A N02A C03A 0.1(11) .
N01A C02A N02A C05A 176.3(10) .
C02A N02A C03A C04A -0.3(11) .
C05A N02A C03A C04A -176.4(10) .
N02A C03A C04A N01A 0.4(11) .
C02A N01A C04A C03A -0.4(11) .
C01A N01A C04A C03A 179.3(8) .
C2A C3A C91A N91A -72.3(12) .
C4A C3A C91A N91A 107.7(10) .
C3A C91A N91A C92A 117.8(11) .
C3A C91A N91A C94A -59.6(15) .
C94A N91A C92A N92A -1.8(11) .
C91A N91A C92A N92A -179.7(8) .
N91A C92A N92A C93A -0.1(12) .
N91A C92A N92A C95A 179.3(9) .
C92A N92A C93A C94A 2.1(15) .
C95A N92A C93A C94A -177.3(11) .
N92A C93A C94A N91A -3.3(17) .
C92A N91A C94A C93A 3.1(15) .
C91A N91A C94A C93A -179.0(11) .
C16B C11B C12B C13B -2.7(12) .
O1B C11B C12B C13B 177.2(7) .
C16B C11B C12B C20B 175.8(8) .
O1B C11B C12B C20B -4.3(11) .
C11B C12B C13B C14B 2.2(12) .
C20B C12B C13B C14B -176.4(7) .
C12B C13B C14B C15B -0.4(12) .
C12B C13B C14B S1B -179.2(6) .
C13B C14B C15B C16B -0.8(12) .
S1B C14B C15B C16B 177.9(6) .
O1B C11B C16B C15B -178.4(8) .
C12B C11B C16B C15B 1.5(12) .
O1B C11B C16B C10B 3.3(13) .
C12B C11B C16B C10B -176.8(8) .
C14B C15B C16B C11B 0.3(12) .
C14B C15B C16B C10B 178.7(7) .
C42B C10B C16B C11B 72.2(12) .
C42B C10B C16B C15B -106.1(9) .
C15B C14B S1B O13B -122.1(8) .
C13B C14B S1B O13B 56.6(8) .
C15B C14B S1B O11B 0.4(8) .
C13B C14B S1B O11B 179.2(7) .
C15B C14B S1B O12B 120.9(8) .
C13B C14B S1B O12B -60.4(8) .
C13B C12B C20B C26B 102.4(10) .
C11B C12B C20B C26B -76.1(10) .
O2B C21B C22B C23B -179.0(9) .
C26B C21B C22B C23B -0.7(15) .
O2B C21B C22B C30B -2.0(14) .
C26B C21B C22B C30B 176.3(9) .
C21B C22B C23B C24B -0.8(14) .
C30B C22B C23B C24B -177.8(9) .
C22B C23B C24B C25B 0.6(13) .
C22B C23B C24B S2B 178.7(7) .
C23B C24B C25B C26B 1.0(13) .
S2B C24B C25B C26B -177.1(7) .
O2B C21B C26B C25B -179.6(9) .
C22B C21B C26B C25B 2.3(15) .
O2B C21B C26B C20B 2.2(16) .
C22B C21B C26B C20B -175.8(9) .
C24B C25B C26B C21B -2.4(13) .
C24B C25B C26B C20B 175.8(8) .
C12B C20B C26B C21B 107.9(10) .
C12B C20B C26B C25B -70.3(11) .
C23B C24B S2B O23B -19.7(8) .
C25B C24B S2B O23B 158.4(7) .
C23B C24B S2B O22B -140.1(7) .
C25B C24B S2B O22B 38.0(8) .
C23B C24B S2B O21B 99.9(7) .
C25B C24B S2B O21B -82.0(7) .
O23B S2B O21B Gd2 -102.2(4) .
O22B S2B O21B Gd2 24.7(5) .
C24B S2B O21B Gd2 142.9(4) .
C23B C22B C30B C36B 77.0(11) .
C21B C22B C30B C36B -100.0(11) .
O3B C31B C32B C33B 176.2(8) .
C36B C31B C32B C33B -4.5(13) .
O3B C31B C32B C40B -1.4(13) .
C36B C31B C32B C40B 177.9(8) .
C31B C32B C33B C34B 2.2(13) .
C40B C32B C33B C34B 179.7(8) .
C32B C33B C34B C35B 1.2(13) .
C32B C33B C34B S3B -176.2(7) .
C33B C34B C35B C36B -2.3(14) .
S3B C34B C35B C36B 175.1(6) .
C34B C35B C36B C31B 0.0(13) .
C34B C35B C36B C30B -179.1(8) .
O3B C31B C36B C35B -177.4(8) .
C32B C31B C36B C35B 3.4(13) .
O3B C31B C36B C30B 1.7(13) .
C32B C31B C36B C30B -177.5(8) .
C22B C30B C36B C35B -114.6(9) .
C22B C30B C36B C31B 66.3(11) .
C35B C34B S3B O34B 163.7(9) .
C33B C34B S3B O34B -18.9(10) .
C35B C34B S3B O33B 61.2(11) .
C33B C34B S3B O33B -121.3(10) .
C35B C34B S3B O32B -61.4(10) .
C33B C34B S3B O32B 116.1(9) .
C35B C34B S3B O31B -178.3(9) .
C33B C34B S3B O31B -0.8(10) .
C35B C34B S3B O35B -72.6(10) .
C33B C34B S3B O35B 104.9(9) .
C35B C34B S3B O36B 43.5(10) .
C33B C34B S3B O36B -139.1(9) .
C31B C32B C40B C46B -70.6(13) .
C33B C32B C40B C46B 111.9(11) .
O4B C41B C42B C43B 178.2(7) .
C46B C41B C42B C43B -2.3(12) .
O4B C41B C42B C10B -2.5(12) .
C46B C41B C42B C10B 177.0(8) .
C16B C10B C42B C43B 78.7(11) .
C16B C10B C42B C41B -100.6(9) .
C41B C42B C43B C44B -0.6(12) .
C10B C42B C43B C44B -179.9(7) .
C42B C43B C44B C45B 2.0(12) .
C42B C43B C44B S4B 177.6(6) .
C43B C44B C45B C46B -0.6(12) .
S4B C44B C45B C46B -176.1(6) .
C44B C45B C46B C41B -2.2(12) .
C44B C45B C46B C40B 177.3(8) .
O4B C41B C46B C45B -176.9(8) .
C42B C41B C46B C45B 3.6(12) .
O4B C41B C46B C40B 3.7(14) .
C42B C41B C46B C40B -175.8(8) .
C32B C40B C46B C45B -73.8(13) .
C32B C40B C46B C41B 105.6(11) .
C43B C44B S4B O42B 159.8(7) .
C45B C44B S4B O42B -24.7(8) .
C43B C44B S4B O43B -80.0(7) .
C45B C44B S4B O43B 95.4(7) .
C43B C44B S4B O41B 37.9(8) .
C45B C44B S4B O41B -146.7(7) .
O42B S4B O41B Gd5 109.2(8) .
O43B S4B O41B Gd5 -18.9(10) .
C44B S4B O41B Gd5 -134.0(8) .
O42B S4B O41B Gd6 93.4(6) .
O43B S4B O41B Gd6 -34.6(7) .
C44B S4B O41B Gd6 -149.8(5) .
O5B C51B C52B C53B -178.5(7) .
C56B C51B C52B C53B 2.4(12) .
O5B C51B C52B C60B -2.4(12) .
C56B C51B C52B C60B 178.5(7) .
C51B C52B C53B C54B -0.8(12) .
C60B C52B C53B C54B -177.0(7) .
C52B C53B C54B C55B -0.6(12) .
C52B C53B C54B S5B 178.0(6) .
C53B C54B C55B C56B 0.4(12) .
S5B C54B C55B C56B -178.3(6) .
C54B C55B C56B C51B 1.1(11) .
C54B C55B C56B C50B 177.6(7) .
O5B C51B C56B C55B 178.2(7) .
C52B C51B C56B C55B -2.6(12) .
O5B C51B C56B C50B 1.8(11) .
C52B C51B C56B C50B -179.0(7) .
C82B C50B C56B C55B -98.1(9) .
C82B C50B C56B C51B 78.2(9) .
C53B C54B S5B O53B -122.8(7) .
C55B C54B S5B O53B 55.8(7) .
C53B C54B S5B O52B 115.2(7) .
C55B C54B S5B O52B -66.1(7) .
C53B C54B S5B O51B -4.5(8) .
C55B C54B S5B O51B 174.2(6) .
O53B S5B O51B Gd1 -132.7(7) .
O52B S5B O51B Gd1 -4.5(9) .
C54B S5B O51B Gd1 112.0(7) .
C51B C52B C60B C66B -77.7(10) .
C53B C52B C60B C66B 98.4(8) .
Na1 O6B C61B C62B -23.8(9) .
Na1 O6B C61B C66B 155.8(5) .
O6B C61B C62B C63B 175.4(6) .
C66B C61B C62B C63B -4.2(10) .
O6B C61B C62B C70B -5.4(11) .
C66B C61B C62B C70B 175.0(6) .
C61B C62B C63B C64B 1.0(10) .
C70B C62B C63B C64B -178.2(6) .
C62B C63B C64B C65B 2.1(11) .
C62B C63B C64B S6B -174.9(5) .
C63B C64B C65B C66B -2.1(11) .
S6B C64B C65B C66B 175.0(5) .
C64B C65B C66B C61B -1.1(10) .
C64B C65B C66B C60B 179.3(6) .
O6B C61B C66B C65B -175.4(6) .
C62B C61B C66B C65B 4.2(10) .
O6B C61B C66B C60B 4.3(9) .
C62B C61B C66B C60B -176.1(6) .
C52B C60B C66B C65B -82.7(9) .
C52B C60B C66B C61B 97.6(8) .
C63B C64B S6B O62B -107.6(6) .
C65B C64B S6B O62B 75.3(6) .
C63B C64B S6B O63B 14.7(7) .
C65B C64B S6B O63B -162.4(6) .
C63B C64B S6B O61B 134.6(6) .
C65B C64B S6B O61B -42.5(7) .
C63B C62B C70B C76B 79.8(8) .
C61B C62B C70B C76B -99.3(8) .
O7B C71B C72B C73B -179.4(7) .
C76B C71B C72B C73B 1.7(11) .
O7B C71B C72B C80B -4.9(11) .
C76B C71B C72B C80B 176.2(7) .
C71B C72B C73B C74B -1.2(11) .
C80B C72B C73B C74B -175.6(7) .
C72B C73B C74B C75B 0.8(11) .
C72B C73B C74B S7B -177.1(6) .
C73B C74B C75B C76B -0.8(11) .
S7B C74B C75B C76B 177.1(6) .
C74B C75B C76B C71B 1.3(11) .
C74B C75B C76B C70B 178.8(7) .
O7B C71B C76B C75B 179.3(7) .
C72B C71B C76B C75B -1.8(11) .
O7B C71B C76B C70B 1.7(10) .
C72B C71B C76B C70B -179.3(7) .
C62B C70B C76B C75B -93.2(8) .
C62B C70B C76B C71B 84.4(8) .
C73B C74B S7B O71B -5.3(8) .
C75B C74B S7B O71B 176.8(6) .
C73B C74B S7B O73B -131.3(7) .
C75B C74B S7B O73B 50.8(8) .
C73B C74B S7B O72B 112.6(7) .
C75B C74B S7B O72B -65.3(7) .
O73B S7B O71B Na1 -159.9(5) 3_666
O72B S7B O71B Na1 -33.4(7) 3_666
C74B S7B O71B Na1 79.8(5) 3_666
C73B C72B C80B C86B 92.3(8) .
C71B C72B C80B C86B -82.0(9) .
O8B C81B C82B C83B 178.4(7) .
C86B C81B C82B C83B -0.3(11) .
O8B C81B C82B C50B -3.2(11) .
C86B C81B C82B C50B 178.1(7) .
C56B C50B C82B C83B 75.8(9) .
C56B C50B C82B C81B -102.7(9) .
C81B C82B C83B C84B -0.6(12) .
C50B C82B C83B C84B -179.1(7) .
C82B C83B C84B C85B 0.6(12) .
C82B C83B C84B S8B -176.3(6) .
C83B C84B C85B C86B 0.5(12) .
S8B C84B C85B C86B 177.4(6) .
C84B C85B C86B C81B -1.4(11) .
C84B C85B C86B C80B 174.0(7) .
O8B C81B C86B C85B -177.4(7) .
C82B C81B C86B C85B 1.4(11) .
O8B C81B C86B C80B 7.3(11) .
C82B C81B C86B C80B -173.9(7) .
C72B C80B C86B C85B -76.3(9) .
C72B C80B C86B C81B 98.9(8) .
C85B C84B S8B O81B 28.3(8) .
C83B C84B S8B O81B -154.8(7) .
C85B C84B S8B O83B -91.9(7) .
C83B C84B S8B O83B 85.0(7) .
C85B C84B S8B O82B 149.5(7) .
C83B C84B S8B O82B -33.6(9) .
C6B C1B C2B C3B -1.0(12) .
C01B C1B C2B C3B 178.6(8) .
C1B C2B C3B C4B 1.1(13) .
C1B C2B C3B C91B -177.6(8) .
C2B C3B C4B C5B 0.9(14) .
C91B C3B C4B C5B 179.5(9) .
C3B C4B C5B C6B -3.0(15) .
C4B C5B C6B C1B 3.2(14) .
C2B C1B C6B C5B -1.2(12) .
C01B C1B C6B C5B 179.2(8) .
C2B C1B C01B N01B -70.9(11) .
C6B C1B C01B N01B 108.7(9) .
C1B C01B N01B C02B 106.4(10) .
C1B C01B N01B C04B -73.0(11) .
C04B N01B C02B N02B -1.1(9) .
C01B N01B C02B N02B 179.4(8) .
N01B C02B N02B C03B 1.5(10) .
N01B C02B N02B C05B 175.2(8) .
C02B N02B C03B C04B -1.4(10) .
C05B N02B C03B C04B -174.9(8) .
N02B C03B C04B N01B 0.7(10) .
C02B N01B C04B C03B 0.2(9) .
C01B N01B C04B C03B 179.7(8) .
C2B C3B C91B N91B -85.7(11) .
C4B C3B C91B N91B 95.7(11) .
C3B C91B N91B C92B 102.3(11) .
C3B C91B N91B C94B -76.9(14) .
C94B N91B C92B N92B 0.5(11) .
C91B N91B C92B N92B -178.8(8) .
N91B C92B N92B C93B 0.0(10) .
N91B C92B N92B C95B -177.9(8) .
C92B N92B C93B C94B -0.5(13) .
C95B N92B C93B C94B 177.4(10) .
N92B C93B C94B N91B 0.8(15) .
C92B N91B C94B C93B -0.8(14) .
C91B N91B C94B C93B 178.5(10) .
O1C C11C C12C C13C 177.6(7) .
C16C C11C C12C C13C -2.9(12) .
O1C C11C C12C C20C -5.4(11) .
C16C C11C C12C C20C 174.0(7) .
C11C C12C C13C C14C 1.8(12) .
C20C C12C C13C C14C -175.2(7) .
C12C C13C C14C C15C 0.0(12) .
C12C C13C C14C S1C 179.1(6) .
C13C C14C C15C C16C -0.7(11) .
S1C C14C C15C C16C -179.8(6) .
O1C C11C C16C C15C -178.4(7) .
C12C C11C C16C C15C 2.2(11) .
O1C C11C C16C C10C 3.2(11) .
C12C C11C C16C C10C -176.2(7) .
C14C C15C C16C C11C -0.4(11) .
C14C C15C C16C C10C 178.1(7) .
C42C C10C C16C C11C 72.2(9) .
C42C C10C C16C C15C -106.2(8) .
C15C C14C S1C O13C -122.5(7) .
C13C C14C S1C O13C 58.4(7) .
C15C C14C S1C O12C 118.2(7) .
C13C C14C S1C O12C -60.9(7) .
C15C C14C S1C O11C -1.1(7) .
C13C C14C S1C O11C 179.8(6) .
C11C C12C C20C C26C -74.7(10) .
C13C C12C C20C C26C 102.3(10) .
O2C C21C C22C C23C 179.9(8) .
C26C C21C C22C C23C -1.6(13) .
O2C C21C C22C C30C -1.1(12) .
C26C C21C C22C C30C 177.4(8) .
C21C C22C C23C C24C 1.2(14) .
C30C C22C C23C C24C -177.9(9) .
C22C C23C C24C C25C -0.4(14) .
C22C C23C C24C S2C 176.9(7) .
C23C C24C C25C C26C 0.2(13) .
S2C C24C C25C C26C -177.2(7) .
C24C C25C C26C C21C -0.7(12) .
C24C C25C C26C C20C 176.7(8) .
O2C C21C C26C C25C 179.7(8) .
C22C C21C C26C C25C 1.4(12) .
O2C C21C C26C C20C 2.6(13) .
C22C C21C C26C C20C -175.7(8) .
C12C C20C C26C C25C -68.2(10) .
C12C C20C C26C C21C 109.0(9) .
C23C C24C S2C O22C -140.0(8) .
C25C C24C S2C O22C 37.3(9) .
C23C C24C S2C O21C 98.3(8) .
C25C C24C S2C O21C -84.3(8) .
C23C C24C S2C O23C -22.7(9) .
C25C C24C S2C O23C 154.7(8) .
C23C C22C C30C C36C 78.8(12) .
C21C C22C C30C C36C -100.2(11) .
O3C C31C C32C C33C 176.5(8) .
C36C C31C C32C C33C -3.7(14) .
O3C C31C C32C C40C -1.8(12) .
C36C C31C C32C C40C 178.0(8) .
C31C C32C C33C C34C 2.1(14) .
C40C C32C C33C C34C -179.6(9) .
C32C C33C C34C C35C 0.4(16) .
C32C C33C C34C S3C -177.3(7) .
C33C C34C C35C C36C -1.5(17) .
S3C C34C C35C C36C 176.3(9) .
C34C C35C C36C C31C 0.0(17) .
C34C C35C C36C C30C -177.9(10) .
O3C C31C C36C C35C -177.6(9) .
C32C C31C C36C C35C 2.6(15) .
O3C C31C C36C C30C 0.2(15) .
C32C C31C C36C C30C -179.5(9) .
C22C C30C C36C C35C -119.6(11) .
C22C C30C C36C C31C 62.6(14) .
C35C C34C S3C O33C 70.5(11) .
C33C C34C S3C O33C -111.7(10) .
C35C C34C S3C O35C -67.4(12) .
C33C C34C S3C O35C 110.3(10) .
C35C C34C S3C O34C 166.3(11) .
C33C C34C S3C O34C -15.9(11) .
C35C C34C S3C O32C -52.2(12) .
C33C C34C S3C O32C 125.6(10) .
C35C C34C S3C O31C -167.0(10) .
C33C C34C S3C O31C 10.7(11) .
C35C C34C S3C O36C 50.0(11) .
C33C C34C S3C O36C -132.3(10) .
C33C C32C C40C C46C 112.8(10) .
C31C C32C C40C C46C -68.9(10) .
O4C C41C C42C C43C 177.3(7) .
C46C C41C C42C C43C -1.9(11) .
O4C C41C C42C C10C -1.8(10) .
C46C C41C C42C C10C 179.0(7) .
C16C C10C C42C C43C 81.7(8) .
C16C C10C C42C C41C -99.1(8) .
C41C C42C C43C C44C -0.7(11) .
C10C C42C C43C C44C 178.5(6) .
C42C C43C C44C C45C 2.1(10) .
C42C C43C C44C S4C -178.2(5) .
C43C C44C C45C C46C -1.1(11) .
S4C C44C C45C C46C 179.2(6) .
C44C C45C C46C C41C -1.4(11) .
C44C C45C C46C C40C 177.5(7) .
O4C C41C C46C C45C -176.3(7) .
C42C C41C C46C C45C 2.9(11) .
O4C C41C C46C C40C 4.9(12) .
C42C C41C C46C C40C -176.0(7) .
C32C C40C C46C C45C -74.2(10) .
C32C C40C C46C C41C 104.6(9) .
C45C C44C S4C O42C -24.6(7) .
C43C C44C S4C O42C 155.7(5) .
C45C C44C S4C O43C 98.7(6) .
C43C C44C S4C O43C -81.0(6) .
C45C C44C S4C O41C -143.2(6) .
C43C C44C S4C O41C 37.1(6) .
O5C C51C C52C C53C 179.9(7) .
C56C C51C C52C C53C -0.1(11) .
O5C C51C C52C C60C -2.2(11) .
C56C C51C C52C C60C 177.8(7) .
C51C C52C C53C C54C 0.2(11) .
C60C C52C C53C C54C -177.8(7) .
C52C C53C C54C C55C -0.2(12) .
C52C C53C C54C S5C 177.1(6) .
C53C C54C C55C C56C 0.1(11) .
S5C C54C C55C C56C -177.2(6) .
O5C C51C C56C C55C -180.0(6) .
C52C C51C C56C C55C 0.0(11) .
O5C C51C C56C C50C 1.6(10) .
C52C C51C C56C C50C -178.4(7) .
C54C C55C C56C C51C 0.0(11) .
C54C C55C C56C C50C 178.4(7) .
C82C C50C C56C C51C 75.7(8) .
C82C C50C C56C C55C -102.7(8) .
C55C C54C S5C O53C 50.5(7) .
C53C C54C S5C O53C -126.8(7) .
C55C C54C S5C O52C -71.3(7) .
C53C C54C S5C O52C 111.4(7) .
C55C C54C S5C O51C 170.1(6) .
C53C C54C S5C O51C -7.2(7) .
O53C S5C O51C Gd2 -132.0(7) .
O52C S5C O51C Gd2 -4.1(8) .
C54C S5C O51C Gd2 111.6(7) .
C53C C52C C60C C66C 104.1(8) .
C51C C52C C60C C66C -73.8(10) .
O6C C61C C62C C63C 177.0(6) .
C66C C61C C62C C63C -4.0(11) .
O6C C61C C62C C70C -6.7(11) .
C66C C61C C62C C70C 172.4(7) .
C61C C62C C63C C64C 1.6(10) .
C70C C62C C63C C64C -175.0(7) .
C62C C63C C64C C65C 1.1(11) .
C62C C63C C64C S6C -174.7(6) .
C63C C64C C65C C66C -1.5(11) .
S6C C64C C65C C66C 174.1(6) .
C64C C65C C66C C61C -0.9(11) .
C64C C65C C66C C60C 179.7(7) .
O6C C61C C66C C65C -177.2(6) .
C62C C61C C66C C65C 3.7(11) .
O6C C61C C66C C60C 2.2(10) .
C62C C61C C66C C60C -176.9(7) .
C52C C60C C66C C65C -81.4(9) .
C52C C60C C66C C61C 99.2(8) .
C65C C64C S6C O64C 28.1(9) .
C63C C64C S6C O64C -156.1(8) .
C65C C64C S6C O62C 105.3(8) .
C63C C64C S6C O62C -78.9(8) .
C65C C64C S6C O63C -132.7(8) .
C63C C64C S6C O63C 43.1(8) .
C65C C64C S6C O66C -93.8(8) .
C63C C64C S6C O66C 82.0(8) .
C65C C64C S6C O65C 149.2(8) .
C63C C64C S6C O65C -35.0(9) .
C65C C64C S6C O61C -13.7(8) .
C63C C64C S6C O61C 162.0(7) .
C63C C62C C70C C76C 76.3(8) .
C61C C62C C70C C76C -100.0(8) .
O7C C71C C72C C73C 180.0(6) .
C76C C71C C72C C73C 0.1(10) .
O7C C71C C72C C80C -2.9(11) .
C76C C71C C72C C80C 177.2(6) .
C71C C72C C73C C74C 0.1(10) .
C80C C72C C73C C74C -177.1(6) .
C72C C73C C74C C75C 0.2(11) .
C72C C73C C74C S7C -178.2(5) .
C73C C74C C75C C76C -0.7(11) .
S7C C74C C75C C76C 177.7(5) .
C74C C75C C76C C71C 0.9(10) .
C74C C75C C76C C70C 178.3(6) .
O7C C71C C76C C75C 179.5(6) .
C72C C71C C76C C75C -0.6(10) .
O7C C71C C76C C70C 2.0(10) .
C72C C71C C76C C70C -178.1(6) .
C62C C70C C76C C75C -92.5(8) .
C62C C70C C76C C71C 85.0(8) .
C73C C74C S7C O71C -5.9(7) .
C75C C74C S7C O71C 175.6(5) .
C73C C74C S7C O73C -125.9(6) .
C75C C74C S7C O73C 55.7(6) .
C73C C74C S7C O72C 115.3(6) .
C75C C74C S7C O72C -63.2(7) .
C73C C72C C80C C86C 93.4(8) .
C71C C72C C80C C86C -83.7(8) .
O8C C81C C82C C83C 179.1(6) .
C86C C81C C82C C83C 0.1(10) .
O8C C81C C82C C50C -1.1(10) .
C86C C81C C82C C50C 179.9(6) .
C56C C50C C82C C83C 76.2(8) .
C56C C50C C82C C81C -103.6(8) .
C81C C82C C83C C84C -0.5(11) .
C50C C82C C83C C84C 179.6(6) .
C82C C83C C84C C85C 0.7(11) .
C82C C83C C84C S8C -177.9(5) .
C83C C84C C85C C86C -0.4(11) .
S8C C84C C85C C86C 178.2(5) .
O8C C81C C86C C85C -178.8(6) .
C82C C81C C86C C85C 0.2(10) .
O8C C81C C86C C80C 8.1(10) .
C82C C81C C86C C80C -172.8(6) .
C84C C85C C86C C81C -0.1(10) .
C84C C85C C86C C80C 173.2(6) .
C72C C80C C86C C81C 97.4(8) .
C72C C80C C86C C85C -75.7(8) .
C83C C84C S8C O82C -37.0(7) .
C85C C84C S8C O82C 144.4(6) .
C83C C84C S8C O83C 83.3(7) .
C85C C84C S8C O83C -95.2(6) .
C83C C84C S8C O81C -156.7(6) .
C85C C84C S8C O81C 24.7(7) .
C6C C1C C2C C3C 0.5(11) .
C01C C1C C2C C3C 179.0(7) .
C1C C2C C3C C4C -0.8(11) .
C1C C2C C3C C91C -178.5(7) .
C2C C3C C4C C5C 1.9(12) .
C91C C3C C4C C5C 179.7(8) .
C3C C4C C5C C6C -2.7(13) .
C4C C5C C6C C1C 2.4(13) .
C2C C1C C6C C5C -1.3(12) .
C01C C1C C6C C5C -179.8(8) .
C6C C1C C01C N01C 103.8(9) .
C2C C1C C01C N01C -74.6(10) .
C1C C01C N01C C02C 113.2(9) .
C1C C01C N01C C04C -66.7(11) .
C04C N01C C02C N02C 0.2(9) .
C01C N01C C02C N02C -179.7(7) .
N01C C02C N02C C03C 0.0(9) .
N01C C02C N02C C05C 176.3(7) .
C02C N02C C03C C04C -0.2(9) .
C05C N02C C03C C04C -176.5(8) .
N02C C03C C04C N01C 0.3(9) .
C02C N01C C04C C03C -0.3(9) .
C01C N01C C04C C03C 179.6(7) .
C4C C3C C91C N91C 98.5(10) .
C2C C3C C91C N91C -83.8(10) .
C3C C91C N91C C92C 101.9(11) .
C3C C91C N91C C94C -78.8(13) .
C94C N91C C92C N92C 1.1(12) .
C91C N91C C92C N92C -179.5(8) .
N91C C92C N92C C93C -0.3(12) .
N91C C92C N92C C95C 179.8(8) .
C92C N92C C93C C94C -0.6(15) .
C95C N92C C93C C94C 179.3(11) .
N92C C93C C94C N91C 1.2(17) .
C92C N91C C94C C93C -1.4(15) .
C91C N91C C94C C93C 179.2(10) .
C141 P1 C111 C112 79.2(8) .
C121 P1 C111 C112 -161.2(8) .
C131 P1 C111 C112 -40.8(10) .
C141 P1 C111 C116 -93.0(10) .
C121 P1 C111 C116 26.6(10) .
C131 P1 C111 C116 147.0(9) .
C116 C111 C112 C113 0.4(15) .
P1 C111 C112 C113 -171.8(7) .
C111 C112 C113 C114 -0.5(14) .
C112 C113 C114 C115 1.3(15) .
C113 C114 C115 C116 -1.9(17) .
C114 C115 C116 C111 1.9(19) .
C112 C111 C116 C115 -1.1(18) .
P1 C111 C116 C115 171.1(10) .
C141 P1 C121 C126 -25.9(8) .
C111 P1 C121 C126 -143.5(7) .
C131 P1 C121 C126 92.2(7) .
C141 P1 C121 C122 161.7(7) .
C111 P1 C121 C122 44.0(8) .
C131 P1 C121 C122 -80.3(8) .
C126 C121 C122 C123 0.2(13) .
P1 C121 C122 C123 172.5(7) .
C121 C122 C123 C124 -1.0(13) .
C122 C123 C124 C125 0.6(13) .
C123 C124 C125 C126 0.8(13) .
C122 C121 C126 C125 1.1(13) .
P1 C121 C126 C125 -171.3(6) .
C124 C125 C126 C121 -1.6(12) .
C141 P1 C131 C132 127.8(7) .
C121 P1 C131 C132 8.9(8) .
C111 P1 C131 C132 -113.2(8) .
C141 P1 C131 C136 -47.3(8) .
C121 P1 C131 C136 -166.2(7) .
C111 P1 C131 C136 71.7(9) .
C136 C131 C132 C133 -1.3(13) .
P1 C131 C132 C133 -176.4(6) .
C131 C132 C133 C134 -0.6(12) .
C132 C133 C134 C135 1.7(13) .
C133 C134 C135 C136 -0.8(15) .
C134 C135 C136 C131 -1.1(15) .
C132 C131 C136 C135 2.1(14) .
P1 C131 C136 C135 177.2(7) .
C121 P1 C141 C146 85.2(8) .
C111 P1 C141 C146 -155.2(7) .
C131 P1 C141 C146 -31.9(8) .
C121 P1 C141 C142 -90.7(7) .
C111 P1 C141 C142 29.0(8) .
C131 P1 C141 C142 152.2(7) .
C146 C141 C142 C143 2.0(13) .
P1 C141 C142 C143 177.8(7) .
C141 C142 C143 C144 -2.2(15) .
C142 C143 C144 C145 1.4(16) .
C143 C144 C145 C146 -0.3(14) .
C142 C141 C146 C145 -0.9(13) .
P1 C141 C146 C145 -176.7(7) .
C144 C145 C146 C141 0.1(13) .
C221 P2 C211 C216 29.2(8) .
C241 P2 C211 C216 -91.5(7) .
C231 P2 C211 C216 148.1(7) .
C221 P2 C211 C212 -158.9(6) .
C241 P2 C211 C212 80.4(7) .
C231 P2 C211 C212 -40.0(8) .
C216 C211 C212 C213 1.3(12) .
P2 C211 C212 C213 -170.6(6) .
C211 C212 C213 C214 -1.1(12) .
C212 C213 C214 C215 0.4(12) .
C213 C214 C215 C216 0.1(13) .
C214 C215 C216 C211 0.1(14) .
C212 C211 C216 C215 -0.8(13) .
P2 C211 C216 C215 171.1(7) .
C211 P2 C221 C226 -143.6(6) .
C241 P2 C221 C226 -25.2(8) .
C231 P2 C221 C226 93.3(7) .
C211 P2 C221 C222 43.9(8) .
C241 P2 C221 C222 162.3(6) .
C231 P2 C221 C222 -79.2(7) .
C226 C221 C222 C223 -1.8(12) .
P2 C221 C222 C223 170.5(7) .
C221 C222 C223 C224 -0.6(13) .
C222 C223 C224 C225 2.2(14) .
C223 C224 C225 C226 -1.4(14) .
C224 C225 C226 C221 -1.0(12) .
C222 C221 C226 C225 2.6(12) .
P2 C221 C226 C225 -169.8(6) .
C221 P2 C231 C232 5.1(7) .
C211 P2 C231 C232 -116.0(7) .
C241 P2 C231 C232 124.8(6) .
C221 P2 C231 C236 -172.1(7) .
C211 P2 C231 C236 66.9(8) .
C241 P2 C231 C236 -52.4(8) .
C236 C231 C232 C233 -0.7(12) .
P2 C231 C232 C233 -177.9(6) .
C231 C232 C233 C234 -2.1(12) .
C232 C233 C234 C235 3.3(13) .
C233 C234 C235 C236 -1.7(14) .
C234 C235 C236 C231 -1.1(14) .
C232 C231 C236 C235 2.3(13) .
P2 C231 C236 C235 179.4(7) .
C221 P2 C241 C242 -94.7(7) .
C211 P2 C241 C242 25.5(7) .
C231 P2 C241 C242 148.5(6) .
C221 P2 C241 C246 84.8(6) .
C211 P2 C241 C246 -155.1(6) .
C231 P2 C241 C246 -32.0(7) .
C246 C241 C242 C243 0.4(11) .
P2 C241 C242 C243 179.9(6) .
C241 C242 C243 C244 -1.5(12) .
C242 C243 C244 C245 0.2(12) .
C243 C244 C245 C246 2.2(12) .
C244 C245 C246 C241 -3.2(11) .
C242 C241 C246 C245 1.9(11) .
P2 C241 C246 C245 -177.5(6) .
C341 P3 C311 C312 78.7(7) .
C321 P3 C311 C312 -161.5(7) .
C331 P3 C311 C312 -41.6(8) .
C341 P3 C311 C316 -91.6(8) .
C321 P3 C311 C316 28.2(9) .
C331 P3 C311 C316 148.1(7) .
C316 C311 C312 C313 0.8(12) .
P3 C311 C312 C313 -169.7(6) .
C311 C312 C313 C314 -0.9(13) .
C312 C313 C314 C315 0.2(14) .
C313 C314 C315 C316 0.5(16) .
C314 C315 C316 C311 -0.6(16) .
C312 C311 C316 C315 -0.1(14) .
P3 C311 C316 C315 170.3(8) .
C311 P3 C321 C322 -146.1(7) .
C341 P3 C321 C322 -28.3(8) .
C331 P3 C321 C322 89.0(7) .
C311 P3 C321 C326 44.8(8) .
C341 P3 C321 C326 162.6(7) .
C331 P3 C321 C326 -80.0(8) .
C326 C321 C322 C323 1.1(13) .
P3 C321 C322 C323 -168.0(7) .
C321 C322 C323 C324 0.3(13) .
C322 C323 C324 C325 -2.7(15) .
C323 C324 C325 C326 3.6(15) .
C324 C325 C326 C321 -2.2(15) .
C322 C321 C326 C325 -0.1(14) .
P3 C321 C326 C325 168.8(8) .
C311 P3 C331 C332 -112.1(7) .
C341 P3 C331 C332 128.5(7) .
C321 P3 C331 C332 10.2(8) .
C311 P3 C331 C336 71.2(8) .
C341 P3 C331 C336 -48.1(8) .
C321 P3 C331 C336 -166.4(7) .
C336 C331 C332 C333 0.0(13) .
P3 C331 C332 C333 -176.6(7) .
C331 C332 C333 C334 -0.5(13) .
C332 C333 C334 C335 0.2(14) .
C333 C334 C335 C336 0.6(15) .
C334 C335 C336 C331 -1.1(14) .
C332 C331 C336 C335 0.8(13) .
P3 C331 C336 C335 177.4(7) .
C311 P3 C341 C342 29.7(7) .
C321 P3 C341 C342 -90.4(7) .
C331 P3 C341 C342 153.8(6) .
C311 P3 C341 C346 -154.5(6) .
C321 P3 C341 C346 85.3(7) .
C331 P3 C341 C346 -30.5(7) .
C346 C341 C342 C343 1.3(12) .
P3 C341 C342 C343 177.0(7) .
C341 C342 C343 C344 -1.3(13) .
C342 C343 C344 C345 -0.3(14) .
C343 C344 C345 C346 1.9(14) .
C344 C345 C346 C341 -1.8(12) .
C342 C341 C346 C345 0.2(11) .
P3 C341 C346 C345 -175.4(6) .
