#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:06:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179613 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/77/4507709.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_4507709
loop_
_publ_author_name
'Ling, Irene'
'Boulos, Ramiz A.'
'Skelton, Brian W.'
'Sobolev, Alexandre N.'
'Alias, Yatimah'
'Raston, Colin L.'
_publ_section_title
;
 Constructing Multicomponent Materials Involving Inclusion of Mono- and
 Bis-Imidazolium Cations in Gadolinium(III)-p-sulfonatocalix[5]arene
 Coordination Networks
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2025
_journal_paper_doi               10.1021/cg4000999
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C220 H288 Gd2 N20 O127 S20'
_chemical_formula_weight         6200.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.299(2)
_cell_angle_beta                 101.711(2)
_cell_angle_gamma                103.672(2)
_cell_formula_units_Z            1
_cell_length_a                   18.4693(5)
_cell_length_b                   18.5141(5)
_cell_length_c                   21.9625(6)
_cell_measurement_reflns_used    9812
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      2.8
_cell_volume                     6793.2(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur-S, Sapphire3 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51953
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3212
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         4.636
_refine_diff_density_min         -2.454
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.564
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1530
_refine_ls_number_reflns         23143
_refine_ls_number_restraints     413
_refine_ls_restrained_S_all      1.594
_refine_ls_R_factor_all          0.1992
_refine_ls_R_factor_gt           0.1677
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+60.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3467
_refine_ls_wR_factor_ref         0.3630
_reflns_number_gt                17105
_reflns_number_total             23143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4000999_si_003.cif
_cod_data_source_block           101216c
_cod_database_code               4507709
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.43435(8) 0.47433(8) 0.46943(7) 0.0543(4) Uani 0.50 1 d P . .
Gd3 Gd 1.21971(16) 0.54159(15) 0.21406(13) 0.0432(5) Uiso 0.25 1 d PD A 2
Gd2 Gd 1.19647(15) 0.53051(15) 0.19036(13) 0.0432(5) Uiso 0.25 1 d PD B 1
O10A O 0.2229(4) 0.0194(4) 0.2466(4) 0.0387(18) Uani 1 1 d . . .
C11A C 0.2601(6) 0.0976(6) 0.2631(4) 0.026(2) Uani 1 1 d . C .
C12A C 0.2137(6) 0.1462(6) 0.2577(5) 0.029(2) Uani 1 1 d . . .
C13A C 0.2473(6) 0.2248(6) 0.2716(5) 0.032(2) Uani 1 1 d . C .
H13A H 0.2157 0.2582 0.2682 0.039 Uiso 1 1 calc R . .
C14A C 0.3276(6) 0.2560(6) 0.2908(5) 0.031(2) Uani 1 1 d . . .
C15A C 0.3734(6) 0.2084(6) 0.2990(4) 0.029(2) Uani 1 1 d . C .
H15A H 0.4282 0.2307 0.3142 0.035 Uiso 1 1 calc R . .
C16A C 0.3411(5) 0.1279(6) 0.2855(4) 0.025(2) Uani 1 1 d . . .
S1A S 0.36962(17) 0.35558(16) 0.30189(15) 0.0420(7) Uani 1 1 d . C .
O11A O 0.4493(5) 0.3677(5) 0.3043(5) 0.062(3) Uani 1 1 d . . .
O12A O 0.3303(6) 0.3703(6) 0.2438(5) 0.071(3) Uani 1 1 d . . .
O13A O 0.3569(6) 0.3990(5) 0.3592(4) 0.063(3) Uani 1 1 d . C .
C10A C 0.1245(14) 0.1044(16) 0.2323(12) 0.022(6) Uiso 0.50 1 d P C 1
H10C H 0.1160 0.0477 0.2249 0.026 Uiso 0.50 1 calc PR C 1
H10D H 0.1012 0.1230 0.2677 0.026 Uiso 0.50 1 calc PR C 1
O20A O 0.1527(9) 0.0476(9) 0.1176(11) 0.047(6) Uiso 0.50 1 d PD C 1
C21A C 0.0969(7) 0.0814(7) 0.1132(8) 0.042(6) Uiso 0.50 1 d PGD C 1
C22A C 0.0575(8) 0.0831(9) 0.0537(8) 0.048(6) Uiso 0.50 1 d PGD C 1
C23A C 0.0000(8) 0.1184(9) 0.0498(7) 0.072(8) Uiso 0.50 1 d PGD C 1
H23A H -0.0273 0.1196 0.0086 0.086 Uiso 0.50 1 calc PR C 1
C24A C -0.0182(7) 0.1520(6) 0.1055(5) 0.076(9) Uiso 0.50 1 d PGD C 1
C25A C 0.0212(9) 0.1503(10) 0.1650(6) 0.065(8) Uiso 0.50 1 d PGD C 1
H25A H 0.0086 0.1735 0.2035 0.078 Uiso 0.50 1 calc PR C 1
C26A C 0.0787(9) 0.1150(10) 0.1688(8) 0.051(8) Uiso 0.50 1 d PGD C 1
S2A S -0.0928(7) 0.1963(8) 0.0999(7) 0.137(3) Uiso 0.50 1 d PD C 1
O21A O -0.0958(7) 0.2246(8) 0.1667(7) 0.239(12) Uiso 0.50 1 d PRD C 1
O22A O -0.0679(7) 0.2619(8) 0.0765(7) 0.222(12) Uiso 0.50 1 d PRD C 1
O23A O -0.1691(8) 0.1471(8) 0.0591(7) 0.230(15) Uiso 0.50 1 d PRD C 1
C20A C 0.0762(14) 0.0560(15) -0.0056(12) 0.046(6) Uiso 0.50 1 d P C 1
H20C H 0.0300 0.0473 -0.0416 0.055 Uiso 0.50 1 calc PR C 1
H20D H 0.0830 0.0040 -0.0079 0.055 Uiso 0.50 1 calc PR C 1
O30A O 0.1867(9) -0.0054(7) -0.0551(6) 0.050(4) Uiso 0.50 1 d PD C 1
C31A C 0.2000(6) 0.0708(6) -0.0461(4) 0.026(4) Uiso 0.50 1 d PGD C 1
C32A C 0.2621(7) 0.1170(7) -0.0594(6) 0.028(4) Uiso 0.50 1 d PGD C 1
C33A C 0.2717(7) 0.1963(6) -0.0484(6) 0.034(5) Uiso 0.50 1 d PGD C 1
H33A H 0.3142 0.2279 -0.0575 0.041 Uiso 0.50 1 calc PR C 1
C34A C 0.2193(7) 0.2293(5) -0.0241(4) 0.043(6) Uiso 0.50 1 d PGD C 1
C35A C 0.1572(7) 0.1831(6) -0.0108(6) 0.032(5) Uiso 0.50 1 d PGD C 1
H35A H 0.1213 0.2057 0.0058 0.039 Uiso 0.50 1 calc PR C 1
C36A C 0.1476(7) 0.1039(7) -0.0218(6) 0.027(4) Uiso 0.50 1 d PGD C 1
S3A S 0.2303(4) 0.3289(5) -0.0109(3) 0.0558(18) Uiso 0.50 1 d PD C 1
O31A O 0.1762(15) 0.3288(12) -0.0659(11) 0.188(17) Uiso 0.50 1 d PD C 1
O32A O 0.2127(19) 0.3518(13) 0.0481(10) 0.23(2) Uiso 0.50 1 d PD C 1
O33A O 0.3075(10) 0.3595(13) -0.0097(16) 0.189(17) Uiso 0.50 1 d PD C 1
C30A C 0.3243(12) 0.0844(12) -0.0814(10) 0.025(4) Uiso 0.50 1 d P C 1
H30C H 0.3373 0.1058 -0.1162 0.030 Uiso 0.50 1 calc PR C 1
H30D H 0.3017 0.0270 -0.1011 0.030 Uiso 0.50 1 calc PR C 1
O40A O 0.3467(9) -0.0060(7) 0.0040(7) 0.045(4) Uiso 0.50 1 d PD C 1
C41A C 0.4082(7) 0.0534(6) 0.0112(5) 0.021(4) Uiso 0.50 1 d PGD C 1
C42A C 0.4775(8) 0.0674(7) 0.0565(6) 0.022(4) Uiso 0.50 1 d PGD C 1
C43A C 0.5402(6) 0.1292(7) 0.0633(6) 0.033(6) Uiso 0.50 1 d PGD C 1
H43A H 0.5880 0.1388 0.0946 0.039 Uiso 0.50 1 calc PR C 1
C44A C 0.5337(6) 0.1770(5) 0.0248(5) 0.035(6) Uiso 0.50 1 d PGD C 1
C45A C 0.4645(7) 0.1631(7) -0.0205(6) 0.037(6) Uiso 0.50 1 d PGD C 1
H45A H 0.4600 0.1962 -0.0470 0.045 Uiso 0.50 1 calc PR C 1
C46A C 0.4017(7) 0.1013(7) -0.0273(6) 0.028(5) Uiso 0.50 1 d PGD C 1
S4A S 0.6157(4) 0.2538(4) 0.0346(3) 0.0474(19) Uiso 0.50 1 d PD C 1
O41A O 0.6329(9) 0.2389(9) -0.0279(6) 0.066(7) Uiso 0.50 1 d PD C 1
O42A O 0.5967(9) 0.3253(6) 0.0536(8) 0.062(5) Uiso 0.50 1 d PD C 1
O43A O 0.6767(8) 0.2484(9) 0.0849(7) 0.077(6) Uiso 0.50 1 d PD C 1
C40A C 0.4927(14) 0.0144(12) 0.0983(10) 0.030(5) Uiso 0.50 1 d P C 1
H40A H 0.4480 -0.0337 0.0832 0.036 Uiso 0.50 1 calc PR C 1
H40B H 0.5391 -0.0012 0.0921 0.036 Uiso 0.50 1 calc PR C 1
O50A O 0.3704(8) 0.0219(8) 0.1641(9) 0.048(6) Uiso 0.50 1 d PD C 1
C51A C 0.4445(6) 0.0544(6) 0.1982(6) 0.022(5) Uiso 0.50 1 d PGD C 1
C52A C 0.4589(6) 0.0899(7) 0.2645(5) 0.012(5) Uiso 0.50 1 d PGD C 1
C53A C 0.5343(5) 0.1253(6) 0.3033(4) 0.007(3) Uiso 0.50 1 d PGD C 1
H53A H 0.5443 0.1497 0.3489 0.008 Uiso 0.50 1 calc PR C 1
C54A C 0.5953(4) 0.1251(4) 0.2759(4) 0.014(3) Uiso 0.50 1 d PGD C 1
C55A C 0.5809(5) 0.0896(6) 0.2096(5) 0.016(4) Uiso 0.50 1 d PGD C 1
H55A H 0.6228 0.0896 0.1907 0.019 Uiso 0.50 1 calc PR C 1
C56A C 0.5054(6) 0.0543(7) 0.1708(5) 0.017(4) Uiso 0.50 1 d PGD C 1
S5A S 0.6910(2) 0.1691(2) 0.3268(2) 0.0196(9) Uiso 0.50 1 d PD C 1
O51A O 0.6927(7) 0.2438(6) 0.3670(5) 0.046(4) Uiso 0.50 1 d PD C 1
O52A O 0.7025(7) 0.1166(7) 0.3644(6) 0.043(6) Uiso 0.50 1 d PD C 1
O53A O 0.7402(6) 0.1742(6) 0.2844(5) 0.029(3) Uiso 0.50 1 d PD C 1
C50A C 0.396(2) 0.085(2) 0.3003(18) 0.025(12) Uiso 0.50 1 d P C 1
H50A H 0.3659 0.0291 0.2894 0.029 Uiso 0.50 1 calc PR C 1
H50B H 0.4210 0.1045 0.3480 0.029 Uiso 0.50 1 calc PR C 1
C10' C 0.1286(17) 0.1228(18) 0.2464(15) 0.038(9) Uiso 0.50 1 d P C 2
H10G H 0.1156 0.1547 0.2836 0.045 Uiso 0.50 1 calc PR C 2
H10K H 0.1097 0.0673 0.2441 0.045 Uiso 0.50 1 calc PR C 2
O20' O 0.1381(9) 0.0565(9) 0.1079(12) 0.061(7) Uiso 0.50 1 d PD C 2
C21' C 0.0964(6) 0.1047(7) 0.1219(7) 0.038(6) Uiso 0.50 1 d PGD C 2
C22' C 0.0608(8) 0.1244(8) 0.0704(7) 0.048(6) Uiso 0.50 1 d PGD C 2
C23' C 0.0166(8) 0.1735(8) 0.0795(6) 0.067(8) Uiso 0.50 1 d PGD C 2
H23' H -0.0082 0.1873 0.0437 0.080 Uiso 0.50 1 calc PR C 2
C24' C 0.0081(6) 0.2029(6) 0.1401(5) 0.050(6) Uiso 0.50 1 d PGD C 2
C25' C 0.0437(7) 0.1832(7) 0.1916(5) 0.030(4) Uiso 0.50 1 d PGD C 2
H25' H 0.0377 0.2036 0.2338 0.035 Uiso 0.50 1 calc PR C 2
C26' C 0.0878(7) 0.1341(8) 0.1825(6) 0.017(4) Uiso 0.50 1 d PGD C 2
S2' S -0.0492(7) 0.2661(7) 0.1514(6) 0.137(3) Uiso 0.50 1 d PD C 2
O21' O -0.1121(7) 0.2304(7) 0.1740(7) 0.239(12) Uiso 0.50 1 d PRD C 2
O22' O -0.0799(7) 0.2786(7) 0.0905(7) 0.222(12) Uiso 0.50 1 d PRD C 2
O23' O -0.0034(7) 0.3399(8) 0.1992(7) 0.230(15) Uiso 0.50 1 d PRD C 2
C20' C 0.060(2) 0.106(2) 0.0018(18) 0.087(10) Uiso 0.50 1 d P C 2
H20G H 0.0183 0.1220 -0.0220 0.105 Uiso 0.50 1 calc PR C 2
H20K H 0.0483 0.0489 -0.0170 0.105 Uiso 0.50 1 calc PR C 2
O30' O 0.1676(12) 0.0342(9) -0.0311(8) 0.084(6) Uiso 0.50 1 d PD C 2
C31' C 0.1857(9) 0.1085(8) -0.0296(6) 0.052(6) Uiso 0.50 1 d PGD C 2
C32' C 0.2466(9) 0.1470(9) -0.0461(8) 0.047(6) Uiso 0.50 1 d PGD C 2
C33' C 0.2582(9) 0.2229(8) -0.0424(8) 0.052(7) Uiso 0.50 1 d PGD C 2
H33' H 0.3011 0.2499 -0.0540 0.063 Uiso 0.50 1 calc PR C 2
C34' C 0.2088(8) 0.2602(7) -0.0222(5) 0.061(7) Uiso 0.50 1 d PGD C 2
C35' C 0.1478(9) 0.2218(9) -0.0058(8) 0.072(9) Uiso 0.50 1 d PGD C 2
H35' H 0.1130 0.2481 0.0085 0.087 Uiso 0.50 1 calc PR C 2
C36' C 0.1363(9) 0.1459(10) -0.0095(8) 0.052(6) Uiso 0.50 1 d PGD C 2
S3' S 0.2257(5) 0.3606(6) -0.0169(4) 0.088(3) Uiso 0.50 1 d PD C 2
O31' O 0.1575(11) 0.3728(12) -0.0046(10) 0.135(11) Uiso 0.50 1 d PD C 2
O32' O 0.2914(9) 0.3947(9) 0.0370(8) 0.077(6) Uiso 0.50 1 d PD C 2
O33' O 0.2353(11) 0.3609(10) -0.0772(8) 0.085(7) Uiso 0.50 1 d PD C 2
C30' C 0.2956(18) 0.0993(17) -0.0788(14) 0.056(8) Uiso 0.50 1 d P C 2
H30G H 0.2650 0.0433 -0.0959 0.068 Uiso 0.50 1 calc PR C 2
H30H H 0.3054 0.1165 -0.1165 0.068 Uiso 0.50 1 calc PR C 2
O40' O 0.3129(11) -0.0031(9) -0.0046(8) 0.059(5) Uiso 0.50 1 d PD C 2
C41' C 0.3763(12) 0.0544(9) 0.0031(9) 0.043(6) Uiso 0.50 1 d PGD C 2
C42' C 0.4470(10) 0.0619(8) 0.0463(8) 0.039(6) Uiso 0.50 1 d PGD C 2
C43' C 0.5136(14) 0.1227(11) 0.0541(9) 0.034(5) Uiso 0.50 1 d PGD C 2
H43' H 0.5615 0.1276 0.0832 0.041 Uiso 0.50 1 calc PR C 2
C44' C 0.5091(8) 0.1787(6) 0.0173(6) 0.029(5) Uiso 0.50 1 d PD C 2
C45' C 0.4406(15) 0.1677(11) -0.0228(10) 0.036(6) Uiso 0.50 1 d PD C 2
H45' H 0.4370 0.2032 -0.0472 0.043 Uiso 0.50 1 calc PR C 2
C46' C 0.3742(15) 0.1085(12) -0.0317(10) 0.037(5) Uiso 0.50 1 d PD C 2
S4' S 0.5893(4) 0.2565(4) 0.0230(3) 0.0412(17) Uiso 0.50 1 d PD C 2
O41' O 0.6505(8) 0.2596(9) 0.0769(6) 0.068(6) Uiso 0.50 1 d PD C 2
O42' O 0.6067(9) 0.2358(8) -0.0390(6) 0.046(5) Uiso 0.50 1 d PD C 2
O43' O 0.5643(9) 0.3254(7) 0.0341(8) 0.068(6) Uiso 0.50 1 d PD C 2
C40' C 0.4550(16) -0.0003(13) 0.0816(11) 0.037(5) Uiso 0.50 1 d P C 2
H40E H 0.4048 -0.0420 0.0674 0.044 Uiso 0.50 1 calc PR C 2
H40F H 0.4940 -0.0244 0.0681 0.044 Uiso 0.50 1 calc PR C 2
O50' O 0.3512(7) 0.0093(7) 0.1655(7) 0.017(3) Uiso 0.50 1 d PD C 2
C51' C 0.4270(7) 0.0383(6) 0.1933(7) 0.025(5) Uiso 0.50 1 d PGD C 2
C52' C 0.4539(7) 0.0737(9) 0.2604(7) 0.033(7) Uiso 0.50 1 d PGD C 2
C53' C 0.5330(7) 0.1044(8) 0.2904(6) 0.047(7) Uiso 0.50 1 d PGD C 2
H53' H 0.5514 0.1287 0.3364 0.056 Uiso 0.50 1 calc PR C 2
C54' C 0.5851(5) 0.0998(5) 0.2533(7) 0.047(6) Uiso 0.50 1 d PGD C 2
C55' C 0.5582(6) 0.0643(8) 0.1862(7) 0.035(5) Uiso 0.50 1 d PGD C 2
H55' H 0.5939 0.0611 0.1608 0.042 Uiso 0.50 1 calc PR C 2
C56' C 0.4791(7) 0.0336(8) 0.1562(6) 0.030(5) Uiso 0.50 1 d PGD C 2
S5' S 0.6846(4) 0.1393(5) 0.2954(4) 0.065(2) Uiso 0.50 1 d PD C 2
O51' O 0.7249(11) 0.1163(14) 0.2481(9) 0.183(16) Uiso 0.50 1 d PD C 2
O52' O 0.6990(10) 0.2223(7) 0.3191(10) 0.149(12) Uiso 0.50 1 d PD C 2
O53' O 0.6955(8) 0.1049(9) 0.3474(8) 0.050(6) Uiso 0.50 1 d PD C 2
C50' C 0.391(2) 0.072(2) 0.2953(19) 0.024(11) Uiso 0.50 1 d P C 2
H50E H 0.4154 0.0846 0.3427 0.029 Uiso 0.50 1 calc PR C 2
H50F H 0.3555 0.0174 0.2801 0.029 Uiso 0.50 1 calc PR C 2
O10B O 0.7036(4) 0.9002(4) 0.2360(3) 0.0269(15) Uani 1 1 d . . .
C11B C 0.6567(6) 0.8239(6) 0.2085(4) 0.028(2) Uani 1 1 d . . .
C12B C 0.5761(6) 0.8060(6) 0.1885(4) 0.030(2) Uani 1 1 d . . .
C13B C 0.5330(6) 0.7283(6) 0.1662(4) 0.031(2) Uani 1 1 d . . .
H13B H 0.4780 0.7147 0.1541 0.037 Uiso 1 1 calc R . .
C14B C 0.5677(7) 0.6701(6) 0.1609(5) 0.039(3) Uani 1 1 d . . .
C15B C 0.6485(6) 0.6891(6) 0.1747(4) 0.032(2) Uani 1 1 d . . .
H15B H 0.6719 0.6484 0.1683 0.038 Uiso 1 1 calc R . .
C16B C 0.6945(6) 0.7654(6) 0.1973(4) 0.029(2) Uani 1 1 d . . .
S1B S 0.5078(2) 0.57106(19) 0.13630(18) 0.0628(10) Uani 1 1 d . . .
O11B O 0.5532(7) 0.5240(7) 0.1211(6) 0.084(3) Uiso 1 1 d . . .
O12B O 0.4762(10) 0.5619(10) 0.1908(9) 0.146(6) Uiso 1 1 d . . .
O13B O 0.4446(7) 0.5643(7) 0.0845(6) 0.082(3) Uiso 1 1 d . . .
C10B C 0.5368(6) 0.8694(6) 0.1875(5) 0.030(2) Uani 1 1 d . . .
H10E H 0.5756 0.9174 0.1890 0.036 Uiso 1 1 calc R . .
H10F H 0.4960 0.8524 0.1455 0.036 Uiso 1 1 calc R . .
O20B O 0.6262(4) 0.9626(4) 0.3134(3) 0.0288(15) Uani 1 1 d . . .
C21B C 0.5466(5) 0.9382(6) 0.3046(5) 0.027(2) Uani 1 1 d . . .
C22B C 0.5142(6) 0.9602(6) 0.3558(5) 0.026(2) Uani 1 1 d . . .
C23B C 0.4346(6) 0.9312(6) 0.3440(5) 0.034(2) Uani 1 1 d . . .
H23B H 0.4116 0.9464 0.3781 0.040 Uiso 1 1 calc R . .
C24B C 0.3889(6) 0.8817(5) 0.2852(5) 0.032(2) Uani 1 1 d D D .
C25B C 0.4208(6) 0.8606(6) 0.2342(6) 0.036(3) Uani 1 1 d . . .
H25B H 0.3881 0.8262 0.1929 0.043 Uiso 1 1 calc R . .
C26B C 0.5005(6) 0.8894(6) 0.2427(5) 0.028(2) Uani 1 1 d . . .
S2B S 0.28776(17) 0.84540(17) 0.27446(17) 0.0500(8) Uani 1 1 d D . .
O21B O 0.2759(9) 0.8783(11) 0.3356(6) 0.096(11) Uiso 0.33 1 d PD D 1
O22B O 0.2517(7) 0.8717(10) 0.2255(8) 0.056(7) Uiso 0.33 1 d PD D 1
O23B O 0.2696(8) 0.7640(6) 0.2577(10) 0.063(7) Uiso 0.33 1 d PD D 1
O24B O 0.2564(7) 0.7954(7) 0.2098(5) 0.079(5) Uiso 0.67 1 d PD D 2
O25B O 0.2801(7) 0.8053(7) 0.3207(6) 0.089(5) Uiso 0.67 1 d PD D 2
O26B O 0.2602(6) 0.9104(6) 0.2862(5) 0.052(3) Uiso 0.67 1 d PD D 2
C20B C 0.5659(6) 1.0120(6) 0.4228(5) 0.029(2) Uani 1 1 d . . .
H20E H 0.5381 1.0460 0.4438 0.035 Uiso 1 1 calc R . .
H20F H 0.6130 1.0460 0.4178 0.035 Uiso 1 1 calc R . .
O30B O 0.7239(4) 1.0459(4) 0.5061(4) 0.0383(18) Uani 1 1 d . . .
C31B C 0.6664(6) 0.9850(6) 0.5058(4) 0.027(2) Uani 1 1 d . . .
C32B C 0.6876(6) 0.9404(6) 0.5458(4) 0.027(2) Uani 1 1 d . . .
C33B C 0.6325(5) 0.8749(6) 0.5452(4) 0.026(2) Uani 1 1 d . . .
H33B H 0.6463 0.8439 0.5716 0.031 Uiso 1 1 calc R . .
C34B C 0.5565(5) 0.8540(6) 0.5058(4) 0.028(2) Uani 1 1 d D E .
C35B C 0.5359(6) 0.8983(6) 0.4673(5) 0.027(2) Uani 1 1 d . . .
H35B H 0.4841 0.8833 0.4406 0.033 Uiso 1 1 calc R . .
C36B C 0.5898(5) 0.9649(5) 0.4669(4) 0.024(2) Uani 1 1 d . . .
S3B S 0.48871(17) 0.76801(17) 0.50313(14) 0.0451(7) Uani 1 1 d D . .
O31B O 0.4156(5) 0.7639(6) 0.4635(5) 0.056(3) Uiso 0.67 1 d PD E 1
O32B O 0.5160(6) 0.7056(5) 0.4659(5) 0.059(4) Uiso 0.67 1 d PD E 1
O33B O 0.4930(6) 0.7642(6) 0.5660(4) 0.056(3) Uiso 0.67 1 d PD E 1
O34B O 0.5294(8) 0.7283(8) 0.5394(8) 0.054(7) Uiso 0.33 1 d PD E 2
O35B O 0.4360(8) 0.7959(9) 0.5389(8) 0.063(7) Uiso 0.33 1 d PD E 2
O36B O 0.4484(9) 0.7240(8) 0.4381(5) 0.053(6) Uiso 0.33 1 d PD E 2
C30B C 0.7700(6) 0.9622(6) 0.5879(5) 0.031(2) Uani 1 1 d . . .
H30E H 0.7965 1.0178 0.5944 0.037 Uiso 1 1 calc R . .
H30F H 0.7690 0.9564 0.6314 0.037 Uiso 1 1 calc R . .
O40B O 0.8544(4) 0.9988(4) 0.4967(3) 0.0276(15) Uani 1 1 d . . .
C42B C 0.8997(5) 0.8877(5) 0.4871(4) 0.025(2) Uani 1 1 d . . .
C41B C 0.8557(5) 0.9330(5) 0.5138(4) 0.024(2) Uani 1 1 d . . .
C43B C 0.8999(5) 0.8198(5) 0.5044(4) 0.025(2) Uani 1 1 d . . .
H43B H 0.9281 0.7874 0.4863 0.030 Uiso 1 1 calc R . .
C44B C 0.8602(5) 0.7993(5) 0.5468(4) 0.030(2) Uani 1 1 d D F .
C45B C 0.8188(5) 0.8453(6) 0.5739(5) 0.029(2) Uani 1 1 d . . .
H45B H 0.7924 0.8306 0.6040 0.035 Uiso 1 1 calc R . .
C46B C 0.8150(5) 0.9125(6) 0.5582(4) 0.026(2) Uani 1 1 d . . .
S4B S 0.86049(16) 0.71059(17) 0.56554(16) 0.0454(8) Uani 1 1 d D . .
O41B O 0.8778(8) 0.6613(6) 0.5128(5) 0.052(5) Uiso 0.50 1 d PD F 1
O42B O 0.9200(7) 0.7346(7) 0.6278(5) 0.059(5) Uiso 0.50 1 d PD F 1
O43B O 0.7841(6) 0.6798(7) 0.5734(7) 0.053(4) Uiso 0.50 1 d PD F 1
O44B O 0.9132(7) 0.6804(7) 0.5324(6) 0.049(4) Uiso 0.50 1 d PD F 2
O45B O 0.8869(8) 0.7302(7) 0.6350(4) 0.055(5) Uiso 0.50 1 d PD F 2
O46B O 0.7812(6) 0.6591(6) 0.5369(7) 0.058(5) Uiso 0.50 1 d PD F 2
C40B C 0.9430(5) 0.9088(5) 0.4398(4) 0.025(2) Uani 1 1 d . . .
H40C H 0.9992 0.9202 0.4595 0.030 Uiso 1 1 calc R . .
H40D H 0.9343 0.9569 0.4319 0.030 Uiso 1 1 calc R . .
O50B O 0.8246(4) 0.9007(4) 0.3337(3) 0.0264(15) Uani 1 1 d . . .
C51B C 0.8587(5) 0.8424(5) 0.3228(5) 0.024(2) Uani 1 1 d . . .
C52B C 0.8366(6) 0.7846(6) 0.2618(4) 0.027(2) Uani 1 1 d . . .
C53B C 0.8729(6) 0.7266(6) 0.2548(5) 0.028(2) Uani 1 1 d . . .
H53B H 0.8574 0.6857 0.2145 0.033 Uiso 1 1 calc R . .
C54B C 0.9308(6) 0.7274(5) 0.3054(5) 0.028(2) Uani 1 1 d . . .
C55B C 0.9544(5) 0.7861(5) 0.3649(5) 0.025(2) Uani 1 1 d . . .
H55B H 0.9957 0.7868 0.3990 0.030 Uiso 1 1 calc R . .
C56B C 0.9179(5) 0.8446(5) 0.3753(4) 0.023(2) Uani 1 1 d . . .
S5B S 0.98122(16) 0.65674(15) 0.29345(14) 0.0340(6) Uani 1 1 d . . .
O51B O 0.9963(5) 0.6362(5) 0.3528(4) 0.050(2) Uani 1 1 d . . .
O52B O 0.9309(5) 0.5924(4) 0.2376(4) 0.052(2) Uani 1 1 d . . .
O53B O 1.0518(4) 0.6949(5) 0.2799(4) 0.0450(19) Uani 1 1 d . . .
C50B C 0.7805(6) 0.7884(6) 0.2030(5) 0.030(2) Uani 1 1 d . . .
H50C H 0.7879 0.7548 0.1635 0.036 Uiso 1 1 calc R . .
H50D H 0.7960 0.8427 0.2015 0.036 Uiso 1 1 calc R . .
N101 N 0.4004(5) 0.2425(5) 0.1438(4) 0.0287(19) Uani 1 1 d . . .
C101 C 0.3260(6) 0.1817(6) 0.1269(5) 0.038(3) Uani 1 1 d . . .
H10H H 0.3338 0.1393 0.1442 0.056 Uiso 1 1 calc R . .
H10I H 0.3048 0.1611 0.0793 0.056 Uiso 1 1 calc R . .
H10J H 0.2896 0.2041 0.1461 0.056 Uiso 1 1 calc R . .
N102 N 0.5214(5) 0.3076(4) 0.1843(4) 0.0310(19) Uani 1 1 d . . .
C102 C 0.4675(6) 0.2434(5) 0.1784(5) 0.029(2) Uani 1 1 d . . .
H102 H 0.4760 0.2036 0.1967 0.035 Uiso 1 1 calc R . .
N103 N 0.6832(5) 0.6989(5) 0.3592(4) 0.039(2) Uani 1 1 d . . .
C103 C 0.4105(6) 0.3098(6) 0.1275(5) 0.036(3) Uani 1 1 d . . .
H103 H 0.3716 0.3257 0.1035 0.043 Uiso 1 1 calc R . .
N104 N 0.5768(5) 0.7281(5) 0.3368(4) 0.033(2) Uani 1 1 d . . .
C104 C 0.4873(7) 0.3499(6) 0.1523(5) 0.038(3) Uani 1 1 d . . .
H104 H 0.5124 0.3988 0.1480 0.045 Uiso 1 1 calc R . .
C105 C 0.6051(6) 0.3267(6) 0.2168(5) 0.037(3) Uani 1 1 d . . .
H10A H 0.6323 0.3126 0.1833 0.044 Uiso 1 1 calc R . .
H10B H 0.6119 0.2949 0.2466 0.044 Uiso 1 1 calc R . .
C106 C 0.6416(6) 0.4130(6) 0.2557(5) 0.033(2) Uani 1 1 d . . .
C107 C 0.6409(6) 0.4392(6) 0.3208(5) 0.034(2) Uani 1 1 d . . .
H107 H 0.6182 0.4033 0.3410 0.041 Uiso 1 1 calc R . .
C108 C 0.6729(6) 0.5168(6) 0.3553(6) 0.040(3) Uani 1 1 d . . .
H108 H 0.6723 0.5346 0.3996 0.048 Uiso 1 1 calc R . .
C109 C 0.7065(6) 0.5701(6) 0.3267(6) 0.041(3) Uani 1 1 d . . .
C110 C 0.7067(7) 0.5441(7) 0.2634(6) 0.049(3) Uani 1 1 d . . .
H110 H 0.7296 0.5799 0.2433 0.058 Uiso 1 1 calc R . .
C111 C 0.6734(7) 0.4654(7) 0.2278(6) 0.045(3) Uani 1 1 d . . .
H111 H 0.6730 0.4482 0.1832 0.054 Uiso 1 1 calc R . .
C112 C 0.7412(8) 0.6558(7) 0.3660(8) 0.065(4) Uani 1 1 d . . .
H11A H 0.7612 0.6608 0.4127 0.078 Uiso 1 1 calc R . .
H11B H 0.7854 0.6794 0.3509 0.078 Uiso 1 1 calc R . .
C113 C 0.6086(7) 0.6709(6) 0.3322(6) 0.045(3) Uani 1 1 d . . .
H113 H 0.5810 0.6170 0.3121 0.054 Uiso 1 1 calc R . .
C114 C 0.7008(7) 0.7786(6) 0.3823(5) 0.038(3) Uani 1 1 d . . .
H114 H 0.7508 0.8147 0.4045 0.045 Uiso 1 1 calc R . .
C115 C 0.6347(7) 0.7964(6) 0.3681(5) 0.040(3) Uani 1 1 d . . .
H115 H 0.6292 0.8474 0.3780 0.048 Uiso 1 1 calc R . .
C116 C 0.4945(6) 0.7194(7) 0.3140(6) 0.040(3) Uani 1 1 d . . .
H11H H 0.4655 0.6639 0.2931 0.060 Uiso 1 1 calc R . .
H11I H 0.4866 0.7479 0.2823 0.060 Uiso 1 1 calc R . .
H11J H 0.4758 0.7406 0.3512 0.060 Uiso 1 1 calc R . .
N201 N -0.0915(5) 0.2233(5) 0.4330(5) 0.037(2) Uani 1 1 d . . .
C201 C -0.0754(9) 0.3020(7) 0.4769(8) 0.068(4) Uani 1 1 d . . .
H20H H -0.0578 0.3404 0.4552 0.102 Uiso 1 1 calc R . .
H20I H -0.0349 0.3105 0.5167 0.102 Uiso 1 1 calc R . .
H20J H -0.1227 0.3079 0.4884 0.102 Uiso 1 1 calc R . .
N202 N -0.1064(5) 0.1281(5) 0.3478(4) 0.037(2) Uani 1 1 d . . .
C202 C -0.0863(7) 0.2049(7) 0.3732(7) 0.045(3) Uani 1 1 d . . .
H202 H -0.0704 0.2413 0.3510 0.054 Uiso 1 1 calc R . .
C203 C -0.1171(6) 0.1554(6) 0.4474(5) 0.032(2) Uani 1 1 d . . .
H203 H -0.1267 0.1511 0.4874 0.039 Uiso 1 1 calc R . .
N203 N 0.0597(6) -0.1777(6) 0.1775(5) 0.044(2) Uani 1 1 d . . .
C204 C -0.1261(6) 0.0960(6) 0.3941(5) 0.032(2) Uani 1 1 d . . .
H204 H -0.1431 0.0418 0.3895 0.038 Uiso 1 1 calc R . .
N204 N 0.0460(13) -0.2653(9) 0.0889(6) 0.110(6) Uani 1 1 d . . .
C205 C -0.1134(8) 0.0850(8) 0.2802(6) 0.049(3) Uani 1 1 d . . .
H20A H -0.0988 0.1233 0.2570 0.059 Uiso 1 1 calc R . .
H20B H -0.1686 0.0546 0.2587 0.059 Uiso 1 1 calc R . .
C206 C -0.0651(6) 0.0292(6) 0.2716(5) 0.036(2) Uani 1 1 d . . .
C207 C -0.0107(6) 0.0239(6) 0.3233(5) 0.034(2) Uani 1 1 d . . .
H207 H -0.0013 0.0574 0.3664 0.041 Uiso 1 1 calc R . .
C208 C 0.0290(6) -0.0297(6) 0.3120(5) 0.029(2) Uani 1 1 d . . .
H208 H 0.0662 -0.0325 0.3475 0.035 Uiso 1 1 calc R . .
C209 C 0.0163(6) -0.0796(6) 0.2503(5) 0.030(2) Uani 1 1 d . . .
C210 C -0.0381(6) -0.0745(6) 0.1983(5) 0.038(3) Uani 1 1 d . . .
H210 H -0.0473 -0.1081 0.1553 0.045 Uiso 1 1 calc R . .
C211 C -0.0781(6) -0.0214(7) 0.2090(5) 0.040(3) Uani 1 1 d . . .
H211 H -0.1154 -0.0190 0.1734 0.048 Uiso 1 1 calc R . .
C212 C 0.0618(7) -0.1377(7) 0.2427(5) 0.040(3) Uani 1 1 d . . .
H21A H 0.1167 -0.1097 0.2675 0.048 Uiso 1 1 calc R . .
H21B H 0.0423 -0.1773 0.2634 0.048 Uiso 1 1 calc R . .
C213 C 0.0270(16) -0.2492(11) 0.1446(9) 0.125(9) Uani 1 1 d . . .
H213 H -0.0064 -0.2859 0.1580 0.150 Uiso 1 1 calc R . .
C214 C 0.0978(9) -0.1404(10) 0.1388(7) 0.068(4) Uani 1 1 d . . .
H214 H 0.1260 -0.0867 0.1501 0.082 Uiso 1 1 calc R . .
C215 C 0.0859(11) -0.1965(13) 0.0828(9) 0.090(6) Uani 1 1 d . . .
H215 H 0.1021 -0.1897 0.0457 0.108 Uiso 1 1 calc R . .
C216 C 0.021(3) -0.3417(19) 0.0369(14) 0.32(3) Uani 1 1 d . . .
H21H H -0.0068 -0.3825 0.0520 0.480 Uiso 1 1 calc R . .
H21I H 0.0672 -0.3541 0.0269 0.480 Uiso 1 1 calc R . .
H21J H -0.0125 -0.3390 -0.0025 0.480 Uiso 1 1 calc R . .
C301 C 0.8291(13) 0.3933(11) 0.1788(10) 0.110(7) Uani 1 1 d . . .
H30I H 0.8514 0.4454 0.1758 0.165 Uiso 1 1 calc R . .
H30J H 0.7756 0.3710 0.1506 0.165 Uiso 1 1 calc R . .
H30K H 0.8599 0.3594 0.1645 0.165 Uiso 1 1 calc R . .
N301 N 0.8294(7) 0.3991(7) 0.2460(7) 0.069(4) Uani 1 1 d . . .
C302 C 0.8528(8) 0.4651(8) 0.2948(8) 0.064(4) Uani 1 1 d . . .
H302 H 0.8742 0.5155 0.2915 0.077 Uiso 1 1 calc R . .
N302 N 0.8424(6) 0.4514(6) 0.3479(6) 0.055(3) Uani 1 1 d . . .
C303 C 0.8035(7) 0.3393(8) 0.2696(9) 0.064(4) Uani 1 1 d . . .
H303 H 0.7844 0.2852 0.2454 0.077 Uiso 1 1 calc R . .
C304 C 0.8100(7) 0.3706(7) 0.3325(9) 0.061(4) Uani 1 1 d . . .
H304 H 0.7954 0.3432 0.3615 0.073 Uiso 1 1 calc R . .
C305 C 0.8632(8) 0.5075(8) 0.4118(8) 0.064(4) Uani 1 1 d . . .
H30A H 0.8193 0.4976 0.4313 0.077 Uiso 1 1 calc R . .
H30B H 0.8722 0.5606 0.4075 0.077 Uiso 1 1 calc R . .
C306 C 0.9357(7) 0.5045(7) 0.4579(7) 0.051(3) Uani 1 1 d . . .
C307 C 0.9365(7) 0.5082(7) 0.5207(7) 0.052(3) Uani 1 1 d . . .
H307 H 0.8923 0.5128 0.5353 0.062 Uiso 1 1 calc R . .
C308 C 1.0016(7) 0.5054(7) 0.5635(7) 0.055(4) Uani 1 1 d . . .
H308 H 1.0026 0.5102 0.6078 0.066 Uiso 1 1 calc R . .
O01W O 0.5275(10) 0.4071(10) 0.4424(8) 0.140(6) Uiso 1 1 d . . .
O02W O 0.3034(10) 0.4851(10) 0.4742(8) 0.140(6) Uiso 1 1 d . . .
O03W O 0.559(3) 0.526(2) 0.453(2) 0.175(15) Uiso 0.50 1 d P . 1
O04W O 0.4192(11) 0.5625(11) 0.4070(9) 0.061(5) Uiso 0.50 1 d P . 1
O05W O 1.2959(10) 0.5053(13) 0.1489(11) 0.085(5) Uiso 0.50 1 d PD B 1
O06W O 1.1301(17) 0.6208(15) 0.1997(17) 0.140(11) Uiso 0.50 1 d PD B 1
O07W O 1.1511(16) 0.4979(16) 0.2726(10) 0.113(6) Uiso 0.50 1 d PD B 1
O08W O 1.1894(13) 0.4016(7) 0.1779(11) 0.085(5) Uiso 0.50 1 d PD B 1
O09W O 1.1598(9) 0.4960(9) 0.0788(4) 0.044(3) Uiso 0.50 1 d PD B 1
O10W O 1.2818(14) 0.6424(11) 0.1896(15) 0.113(6) Uiso 0.50 1 d PD B 1
O11W O 1.2790(11) 0.4875(13) 0.2552(11) 0.086(7) Uiso 0.50 1 d PD B 1
O12W O 0.2788(15) -0.1216(15) -0.1062(13) 0.095(7) Uiso 0.50 1 d P G 1
O13W O -0.176(2) 0.070(2) -0.0356(18) 0.052(9) Uiso 0.25 1 d P H 1
O14W O 0.3594(12) 0.3230(12) 0.5219(10) 0.070(5) Uiso 0.50 1 d P I 1
O15W O 0.3700(9) 0.3590(10) 0.4909(8) 0.047(4) Uiso 0.50 1 d P . 2
O16W O 0.514(2) 0.463(2) 0.5716(17) 0.135(11) Uiso 0.50 1 d P . 2
O17W O 0.362(2) 0.5865(19) 0.4049(16) 0.131(10) Uiso 0.50 1 d P J 2
O18W O 1.2913(10) 0.5177(11) 0.3000(8) 0.063(5) Uiso 0.50 1 d PD A 2
O19W O 1.2371(17) 0.6466(11) 0.3022(10) 0.113(9) Uiso 0.50 1 d PD A 2
O20W O 1.1274(9) 0.5400(12) 0.1287(7) 0.071(5) Uiso 0.50 1 d PD A 2
O21W O 1.2321(10) 0.6305(8) 0.1591(7) 0.044(3) Uiso 0.50 1 d PD A 2
O22W O 0.2396(18) -0.1114(18) -0.1424(15) 0.042(7) Uiso 0.25 1 d P K 2
O23W O -0.168(3) 0.121(3) -0.003(2) 0.189(17) Uiso 0.50 1 d P L 3
O24W O 1.2665(8) 0.5005(8) 0.3344(7) 0.066(3) Uiso 0.75 1 d P M 3
O25W O 0.4331(5) 0.5528(5) -0.0294(4) 0.053(2) Uiso 1 1 d . . .
O26W O 0.7071(6) 1.1805(6) 0.4959(5) 0.079(3) Uiso 1 1 d . . .
O27W O 0.1481(7) 0.8180(7) 0.3935(6) 0.095(4) Uiso 1 1 d . . .
O28W O 0.6740(9) 0.3579(9) -0.0801(7) 0.122(5) Uiso 1 1 d . . .
O29W O 0.1656(9) 0.6483(9) 0.4053(8) 0.129(5) Uiso 1 1 d . . .
O30W O 0.2515(10) 0.6175(10) 0.5195(8) 0.141(6) Uiso 1 1 d . . .
O31W O 0.2943(10) -0.1274(10) 0.0757(8) 0.137(6) Uiso 1 1 d . . .
O32W O 0.1918(13) 0.3938(13) 0.3274(11) 0.084(6) Uiso 0.50 1 d P . .
O33W O 0.4731(16) 0.5135(16) 0.2838(14) 0.108(8) Uiso 0.50 1 d P . .
O34W O 0.2973(13) 0.5097(13) -0.0746(11) 0.081(6) Uiso 0.50 1 d P . .
O35W O -0.002(3) 0.339(3) 0.312(2) 0.115(14) Uiso 0.33 1 d P . .
O36W O 0.4270(11) 0.4105(11) -0.0091(9) 0.093(5) Uiso 0.67 1 d P . .
O37W O 1.1690(18) 0.5568(18) -0.0272(15) 0.126(10) Uiso 0.50 1 d P . .
O38W O -0.1946(16) 0.2964(16) 0.0171(14) 0.108(8) Uiso 0.50 1 d P . .
O39W O 1.037(2) 0.464(2) -0.120(2) 0.074(11) Uiso 0.25 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O03W Gd1 O16W 136.5(18) 2_666 2_666
O03W Gd1 Gd1 70.9(15) 2_666 2_666
O16W Gd1 Gd1 72.1(11) 2_666 2_666
O03W Gd1 O01W 58.8(15) 2_666 2_666
O16W Gd1 O01W 83.9(11) 2_666 2_666
Gd1 Gd1 O01W 61.8(4) 2_666 2_666
O03W Gd1 O15W 59.6(15) 2_666 .
O16W Gd1 O15W 159.9(11) 2_666 .
Gd1 Gd1 O15W 111.9(4) 2_666 .
O01W Gd1 O15W 115.7(6) 2_666 .
O03W Gd1 O04W 137.8(15) 2_666 .
O16W Gd1 O04W 37.1(12) 2_666 .
Gd1 Gd1 O04W 103.4(5) 2_666 .
O01W Gd1 O04W 81.2(6) 2_666 .
O15W Gd1 O04W 144.7(6) . .
O03W Gd1 O03W 112.5(14) 2_666 .
O16W Gd1 O03W 35.8(13) 2_666 .
Gd1 Gd1 O03W 41.7(10) 2_666 .
O01W Gd1 O03W 84.4(11) 2_666 .
O15W Gd1 O03W 136.1(11) . .
O04W Gd1 O03W 72.8(12) . .
O03W Gd1 O13A 139.9(15) 2_666 .
O16W Gd1 O13A 83.6(11) 2_666 .
Gd1 Gd1 O13A 139.3(3) 2_666 .
O01W Gd1 O13A 148.3(5) 2_666 .
O15W Gd1 O13A 81.4(4) . .
O04W Gd1 O13A 71.2(5) . .
O03W Gd1 O13A 101.7(10) . .
O03W Gd1 O01W 101.0(16) 2_666 .
O16W Gd1 O01W 78.9(12) 2_666 .
Gd1 Gd1 O01W 59.7(4) 2_666 .
O01W Gd1 O01W 121.5(4) 2_666 .
O15W Gd1 O01W 86.3(6) . .
O04W Gd1 O01W 111.9(6) . .
O03W Gd1 O01W 51.1(11) . .
O13A Gd1 O01W 84.3(5) . .
O03W Gd1 O02W 81.9(16) 2_666 .
O16W Gd1 O02W 115.7(12) 2_666 .
Gd1 Gd1 O02W 141.4(4) 2_666 .
O01W Gd1 O02W 80.9(6) 2_666 .
O15W Gd1 O02W 74.2(6) . .
O04W Gd1 O02W 78.8(6) . .
O03W Gd1 O02W 149.7(11) . .
O13A Gd1 O02W 78.6(5) . .
O01W Gd1 O02W 155.7(6) . .
O03W Gd1 O16W 32.7(16) 2_666 .
O16W Gd1 O16W 116.6(10) 2_666 .
Gd1 Gd1 O16W 44.4(8) 2_666 .
O01W Gd1 O16W 68.6(9) 2_666 .
O15W Gd1 O16W 70.1(9) . .
O04W Gd1 O16W 143.5(9) . .
O03W Gd1 O16W 83.9(12) . .
O13A Gd1 O16W 142.6(8) . .
O01W Gd1 O16W 70.5(9) . .
O02W Gd1 O16W 114.5(9) . .
O20W Gd3 O21W 55.2(7) . .
O20W Gd3 O18W 166.4(7) . .
O21W Gd3 O18W 138.4(7) . .
O20W Gd3 O19W 109.8(9) . .
O21W Gd3 O19W 84.6(8) . .
O18W Gd3 O19W 75.4(9) . .
O09W Gd2 O11W 128.0(8) . .
O09W Gd2 O06W 92.1(10) . .
O11W Gd2 O06W 139.7(11) . .
O09W Gd2 O07W 138.9(8) . .
O11W Gd2 O07W 66.5(10) . .
O06W Gd2 O07W 86.5(11) . .
O09W Gd2 O10W 87.2(9) . .
O11W Gd2 O10W 99.9(10) . .
O06W Gd2 O10W 75.2(12) . .
O07W Gd2 O10W 131.4(10) . .
O09W Gd2 O05W 69.4(7) . .
O11W Gd2 O05W 66.3(9) . .
O06W Gd2 O05W 139.1(11) . .
O07W Gd2 O05W 131.5(9) . .
O10W Gd2 O05W 68.0(9) . .
O09W Gd2 O08W 86.8(7) . .
O11W Gd2 O08W 54.6(8) . .
O06W Gd2 O08W 145.7(11) . .
O07W Gd2 O08W 72.5(9) . .
O10W Gd2 O08W 138.8(10) . .
O05W Gd2 O08W 71.8(8) . .
O10A C11A C12A 116.9(9) . .
O10A C11A C16A 121.8(9) . .
C12A C11A C16A 121.3(9) . .
C13A C12A C11A 119.8(9) . .
C13A C12A C10' 114.1(15) . .
C11A C12A C10' 125.5(15) . .
C13A C12A C10A 124.4(13) . .
C11A C12A C10A 115.7(13) . .
C10' C12A C10A 14.0(15) . .
C12A C13A C14A 120.1(10) . .
C12A C13A H13A 119.9 . .
C14A C13A H13A 119.9 . .
C15A C14A C13A 120.0(10) . .
C15A C14A S1A 120.6(8) . .
C13A C14A S1A 119.4(8) . .
C14A C15A C16A 121.4(10) . .
C14A C15A H15A 119.3 . .
C16A C15A H15A 119.3 . .
C15A C16A C11A 117.3(9) . .
C15A C16A C50A 116.0(16) . .
C11A C16A C50A 126.6(16) . .
C15A C16A C50' 123.3(16) . .
C11A C16A C50' 119.5(16) . .
C50A C16A C50' 8(2) . .
O13A S1A O11A 114.1(6) . .
O13A S1A O12A 112.1(6) . .
O11A S1A O12A 109.0(6) . .
O13A S1A C14A 107.6(5) . .
O11A S1A C14A 107.9(5) . .
O12A S1A C14A 105.8(5) . .
S1A O13A Gd1 136.5(6) . .
C26A C10A C12A 117.9(16) . .
C26A C10A H10C 107.8 . .
C12A C10A H10C 107.8 . .
C26A C10A H10D 107.8 . .
C12A C10A H10D 107.8 . .
H10C C10A H10D 107.2 . .
O20A C21A C22A 120.7(14) . .
O20A C21A C26A 119.3(13) . .
C22A C21A C26A 120.0 . .
C21A C22A C23A 120.0 . .
C21A C22A C20A 124.2(13) . .
C23A C22A C20A 115.6(13) . .
C24A C23A C22A 120.0 . .
C24A C23A H23A 120.0 . .
C22A C23A H23A 120.0 . .
C23A C24A C25A 120.0 . .
C23A C24A S2A 119.7(4) . .
C25A C24A S2A 120.3(4) . .
C24A C25A C26A 120.0 . .
C24A C25A H25A 120.0 . .
C26A C25A H25A 120.0 . .
C21A C26A C25A 120.0 . .
C21A C26A C10A 114.6(13) . .
C25A C26A C10A 125.3(13) . .
O23A S2A O22A 109.5 . .
O23A S2A O21A 109.5 . .
O22A S2A O21A 109.5 . .
O23A S2A C24A 116.8(3) . .
O22A S2A C24A 106.8(3) . .
O21A S2A C24A 104.5(4) . .
C22A C20A C36A 121.9(18) . .
C22A C20A H20C 106.8 . .
C36A C20A H20C 106.8 . .
C22A C20A H20D 106.8 . .
C36A C20A H20D 106.8 . .
H20C C20A H20D 106.7 . .
O30A C31A C32A 123.8(11) . .
O30A C31A C36A 116.2(11) . .
C32A C31A C36A 120.0 . .
C31A C32A C33A 120.0 . .
C31A C32A C30A 121.7(10) . .
C33A C32A C30A 118.2(10) . .
C32A C33A C34A 120.0 . .
C32A C33A H33A 120.0 . .
C34A C33A H33A 120.0 . .
C35A C34A C33A 120.0 . .
C35A C34A S3A 119.6(8) . .
C33A C34A S3A 120.3(8) . .
C34A C35A C36A 120.0 . .
C34A C35A H35A 120.0 . .
C36A C35A H35A 120.0 . .
C35A C36A C31A 120.0 . .
C35A C36A C20A 116.8(12) . .
C31A C36A C20A 123.2(12) . .
O32A S3A O33A 115.8(8) . .
O32A S3A O31A 115.3(8) . .
O33A S3A O31A 114.1(8) . .
O32A S3A C34A 103.3(9) . .
O33A S3A C34A 103.1(9) . .
O31A S3A C34A 102.7(9) . .
C32A C30A C46A 116.7(14) . .
C32A C30A H30C 108.1 . .
C46A C30A H30C 108.1 . .
C32A C30A H30D 108.1 . .
C46A C30A H30D 108.1 . .
H30C C30A H30D 107.3 . .
O40A C41A C42A 120.9(11) . .
O40A C41A C46A 119.1(11) . .
C42A C41A C46A 120.0 . .
C43A C42A C41A 120.0 . .
C43A C42A C40A 115.6(12) . .
C41A C42A C40A 124.2(12) . .
C42A C43A C44A 120.0 . .
C42A C43A H43A 120.0 . .
C44A C43A H43A 120.0 . .
C45A C44A C43A 120.0 . .
C45A C44A S4A 121.9(7) . .
C43A C44A S4A 118.1(7) . .
C46A C45A C44A 120.0 . .
C46A C45A H45A 120.0 . .
C44A C45A H45A 120.0 . .
C45A C46A C41A 120.0 . .
C45A C46A C30A 119.1(10) . .
C41A C46A C30A 120.8(10) . .
O42A S4A O41A 113.2(6) . .
O42A S4A O43A 112.4(6) . .
O41A S4A O43A 111.5(6) . .
O42A S4A C44A 107.5(6) . .
O41A S4A C44A 105.9(6) . .
O43A S4A C44A 105.8(6) . .
C56A C40A C42A 112.4(14) . .
C56A C40A H40A 109.1 . .
C42A C40A H40A 109.1 . .
C56A C40A H40B 109.1 . .
C42A C40A H40B 109.1 . .
H40A C40A H40B 107.8 . .
O50A C51A C52A 116.4(12) . .
O50A C51A C56A 123.6(12) . .
C52A C51A C56A 120.0 . .
C53A C52A C51A 120.0 . .
C53A C52A C50A 116.2(16) . .
C51A C52A C50A 123.5(16) . .
C52A C53A C54A 120.0 . .
C52A C53A H53A 120.0 . .
C54A C53A H53A 120.0 . .
C55A C54A C53A 120.0 . .
C55A C54A S5A 120.9(5) . .
C53A C54A S5A 119.1(5) . .
C54A C55A C56A 120.0 . .
C54A C55A H55A 120.0 . .
C56A C55A H55A 120.0 . .
C51A C56A C55A 120.0 . .
C51A C56A C40A 122.1(11) . .
C55A C56A C40A 117.9(11) . .
O53A S5A O51A 113.5(5) . .
O53A S5A O52A 113.4(5) . .
O51A S5A O52A 112.1(6) . .
O53A S5A C54A 106.5(5) . .
O51A S5A C54A 106.1(5) . .
O52A S5A C54A 104.3(5) . .
C16A C50A C52A 116(2) . .
C16A C50A H50A 108.4 . .
C52A C50A H50A 108.4 . .
C16A C50A H50B 108.4 . .
C52A C50A H50B 108.4 . .
H50A C50A H50B 107.4 . .
C12A C10' C26' 111.0(19) . .
C12A C10' H10G 109.4 . .
C26' C10' H10G 109.4 . .
C12A C10' H10K 109.4 . .
C26' C10' H10K 109.4 . .
H10G C10' H10K 108.0 . .
O20' C21' C22' 115.3(14) . .
O20' C21' C26' 124.7(14) . .
C22' C21' C26' 120.0 . .
C21' C22' C23' 120.0 . .
C21' C22' C20' 133.6(17) . .
C23' C22' C20' 106.3(17) . .
C24' C23' C22' 120.0 . .
C24' C23' H23' 120.0 . .
C22' C23' H23' 120.0 . .
C25' C24' C23' 120.0 . .
C25' C24' S2' 120.3(4) . .
C23' C24' S2' 119.7(4) . .
C24' C25' C26' 120.0 . .
C24' C25' H25' 120.0 . .
C26' C25' H25' 120.0 . .
C25' C26' C21' 120.0 . .
C25' C26' C10' 113.2(14) . .
C21' C26' C10' 126.6(13) . .
O21' S2' O23' 109.5 . .
O21' S2' O22' 109.5 . .
O23' S2' O22' 109.5 . .
O21' S2' C24' 108.3(3) . .
O23' S2' C24' 110.1(3) . .
O22' S2' C24' 110.1(4) . .
C22' C20' C36' 114(3) . .
C22' C20' H20G 108.7 . .
C36' C20' H20G 108.7 . .
C22' C20' H20K 108.7 . .
C36' C20' H20K 108.7 . .
H20G C20' H20K 107.6 . .
O30' C31' C32' 126.2(15) . .
O30' C31' C36' 113.8(15) . .
C32' C31' C36' 120.0 . .
C33' C32' C31' 120.0 . .
C33' C32' C30' 120.8(15) . .
C31' C32' C30' 118.6(15) . .
C32' C33' C34' 120.0 . .
C32' C33' H33' 120.0 . .
C34' C33' H33' 120.0 . .
C35' C34' C33' 120.0 . .
C35' C34' S3' 120.7(10) . .
C33' C34' S3' 119.3(10) . .
C34' C35' C36' 120.0 . .
C34' C35' H35' 120.0 . .
C36' C35' H35' 120.0 . .
C35' C36' C31' 120.0 . .
C35' C36' C20' 115.0(19) . .
C31' C36' C20' 124.5(18) . .
O33' S3' O31' 116.8(7) . .
O33' S3' O32' 117.5(7) . .
O31' S3' O32' 114.6(7) . .
O33' S3' C34' 102.3(8) . .
O31' S3' C34' 101.1(8) . .
O32' S3' C34' 100.3(8) . .
C46' C30' C32' 113(2) . .
C46' C30' H30G 108.9 . .
C32' C30' H30G 108.9 . .
C46' C30' H30H 108.9 . .
C32' C30' H30H 108.9 . .
H30G C30' H30H 107.7 . .
O40' C41' C46' 121(2) . .
O40' C41' C42' 120.4(18) . .
C46' C41' C42' 118.5(14) . .
C41' C42' C43' 120.0 . .
C41' C42' C40' 121.1(15) . .
C43' C42' C40' 118.7(15) . .
C42' C43' C44' 120.0(14) . .
C42' C43' H43' 120.0 . .
C44' C43' H43' 120.0 . .
C45' C44' C43' 116.6(16) . .
C45' C44' S4' 119.7(14) . .
C43' C44' S4' 123.6(14) . .
C44' C45' C46' 125(2) . .
C44' C45' H45' 117.6 . .
C46' C45' H45' 117.6 . .
C45' C46' C41' 120(2) . .
C45' C46' C30' 122(2) . .
C41' C46' C30' 118(2) . .
O43' S4' O41' 113.3(6) . .
O43' S4' O42' 112.6(6) . .
O41' S4' O42' 112.8(6) . .
O43' S4' C44' 106.2(6) . .
O41' S4' C44' 105.8(6) . .
O42' S4' C44' 105.4(5) . .
C56' C40' C42' 113.2(16) . .
C56' C40' H40E 108.9 . .
C42' C40' H40E 108.9 . .
C56' C40' H40F 108.9 . .
C42' C40' H40F 108.9 . .
H40E C40' H40F 107.7 . .
O50' C51' C52' 119.1(11) . .
O50' C51' C56' 120.9(11) . .
C52' C51' C56' 120.0 . .
C51' C52' C53' 120.0 . .
C51' C52' C50' 114.5(17) . .
C53' C52' C50' 125.4(17) . .
C52' C53' C54' 120.0 . .
C52' C53' H53' 120.0 . .
C54' C53' H53' 120.0 . .
C55' C54' C53' 120.0 . .
C55' C54' S5' 122.8(9) . .
C53' C54' S5' 117.2(9) . .
C54' C55' C56' 120.0 . .
C54' C55' H55' 120.0 . .
C56' C55' H55' 120.0 . .
C51' C56' C55' 120.0 . .
C51' C56' C40' 123.8(13) . .
C55' C56' C40' 116.1(13) . .
O51' S5' O52' 113.3(7) . .
O51' S5' O53' 113.0(7) . .
O52' S5' O53' 112.7(7) . .
O51' S5' C54' 105.8(7) . .
O52' S5' C54' 105.9(6) . .
O53' S5' C54' 105.4(6) . .
C52' C50' C16A 116(2) . .
C52' C50' H50E 108.3 . .
C16A C50' H50E 108.3 . .
C52' C50' H50F 108.3 . .
C16A C50' H50F 108.3 . .
H50E C50' H50F 107.4 . .
O10B C11B C12B 121.1(9) . .
O10B C11B C16B 116.8(9) . .
C12B C11B C16B 121.9(9) . .
C13B C12B C11B 117.7(10) . .
C13B C12B C10B 120.7(9) . .
C11B C12B C10B 121.6(9) . .
C14B C13B C12B 121.5(10) . .
C14B C13B H13B 119.2 . .
C12B C13B H13B 119.2 . .
C13B C14B C15B 119.8(10) . .
C13B C14B S1B 118.6(9) . .
C15B C14B S1B 121.6(9) . .
C16B C15B C14B 121.3(10) . .
C16B C15B H15B 119.3 . .
C14B C15B H15B 119.3 . .
C15B C16B C11B 117.0(9) . .
C15B C16B C50B 122.7(9) . .
C11B C16B C50B 119.9(9) . .
O11B S1B O13B 115.8(7) . .
O11B S1B O12B 114.3(9) . .
O13B S1B O12B 106.5(9) . .
O11B S1B C14B 107.4(7) . .
O13B S1B C14B 105.7(6) . .
O12B S1B C14B 106.4(8) . .
C26B C10B C12B 115.1(8) . .
C26B C10B H10E 108.5 . .
C12B C10B H10E 108.5 . .
C26B C10B H10F 108.5 . .
C12B C10B H10F 108.5 . .
H10E C10B H10F 107.5 . .
O20B C21B C26B 117.1(8) . .
O20B C21B C22B 121.5(8) . .
C26B C21B C22B 121.4(9) . .
C23B C22B C21B 118.2(9) . .
C23B C22B C20B 121.6(9) . .
C21B C22B C20B 120.2(8) . .
C24B C23B C22B 121.6(10) . .
C24B C23B H23B 119.2 . .
C22B C23B H23B 119.2 . .
C23B C24B C25B 120.3(9) . .
C23B C24B S2B 118.9(8) . .
C25B C24B S2B 120.8(8) . .
C24B C25B C26B 120.7(10) . .
C24B C25B H25B 119.6 . .
C26B C25B H25B 119.6 . .
C21B C26B C25B 117.7(9) . .
C21B C26B C10B 120.2(9) . .
C25B C26B C10B 122.1(9) . .
O22B S2B O23B 113.9(6) . .
O22B S2B O26B 55.6(8) . .
O23B S2B O26B 146.8(8) . .
O22B S2B O24B 59.7(9) . .
O23B S2B O24B 56.7(9) . .
O26B S2B O24B 113.0(5) . .
O22B S2B O25B 148.1(9) . .
O23B S2B O25B 57.7(9) . .
O26B S2B O25B 112.4(6) . .
O24B S2B O25B 112.5(6) . .
O22B S2B O21B 112.2(6) . .
O23B S2B O21B 111.9(6) . .
O26B S2B O21B 58.4(9) . .
O24B S2B O21B 148.5(9) . .
O25B S2B O21B 56.4(9) . .
O22B S2B C24B 106.1(6) . .
O23B S2B C24B 106.4(6) . .
O26B S2B C24B 106.8(5) . .
O24B S2B C24B 105.9(5) . .
O25B S2B C24B 105.7(5) . .
O21B S2B C24B 105.6(6) . .
C22B C20B C36B 112.4(8) . .
C22B C20B H20E 109.1 . .
C36B C20B H20E 109.1 . .
C22B C20B H20F 109.1 . .
C36B C20B H20F 109.1 . .
H20E C20B H20F 107.9 . .
O30B C31B C36B 122.9(9) . .
O30B C31B C32B 116.1(9) . .
C36B C31B C32B 120.9(9) . .
C33B C32B C31B 119.1(9) . .
C33B C32B C30B 119.9(9) . .
C31B C32B C30B 120.9(9) . .
C32B C33B C34B 120.1(9) . .
C32B C33B H33B 119.9 . .
C34B C33B H33B 119.9 . .
C35B C34B C33B 120.4(9) . .
C35B C34B S3B 120.4(7) . .
C33B C34B S3B 119.1(7) . .
C34B C35B C36B 121.0(9) . .
C34B C35B H35B 119.5 . .
C36B C35B H35B 119.5 . .
C35B C36B C31B 118.3(9) . .
C35B C36B C20B 119.9(9) . .
C31B C36B C20B 121.7(9) . .
O33B S3B O36B 139.8(8) . .
O33B S3B O31B 117.8(5) . .
O36B S3B O31B 48.9(8) . .
O33B S3B O34B 49.9(8) . .
O36B S3B O34B 114.9(6) . .
O31B S3B O34B 144.8(8) . .
O33B S3B O35B 59.3(8) . .
O36B S3B O35B 110.9(6) . .
O31B S3B O35B 64.5(8) . .
O34B S3B O35B 108.4(6) . .
O33B S3B O32B 110.5(5) . .
O36B S3B O32B 59.0(8) . .
O31B S3B O32B 107.4(5) . .
O34B S3B O32B 62.4(8) . .
O35B S3B O32B 153.3(8) . .
O33B S3B C34B 110.1(5) . .
O36B S3B C34B 110.1(6) . .
O31B S3B C34B 107.4(5) . .
O34B S3B C34B 107.7(5) . .
O35B S3B C34B 104.3(5) . .
O32B S3B C34B 102.4(4) . .
C46B C30B C32B 112.3(8) . .
C46B C30B H30E 109.1 . .
C32B C30B H30E 109.1 . .
C46B C30B H30F 109.1 . .
C32B C30B H30F 109.1 . .
H30E C30B H30F 107.9 . .
C43B C42B C41B 117.5(9) . .
C43B C42B C40B 120.5(9) . .
C41B C42B C40B 122.0(9) . .
O40B C41B C42B 118.0(8) . .
O40B C41B C46B 120.4(9) . .
C42B C41B C46B 121.6(9) . .
C44B C43B C42B 121.3(9) . .
C44B C43B H43B 119.4 . .
C42B C43B H43B 119.4 . .
C43B C44B C45B 120.7(9) . .
C43B C44B S4B 119.3(7) . .
C45B C44B S4B 120.0(7) . .
C44B C45B C46B 121.2(9) . .
C44B C45B H45B 119.4 . .
C46B C45B H45B 119.4 . .
C45B C46B C41B 117.7(9) . .
C45B C46B C30B 120.9(9) . .
C41B C46B C30B 121.4(9) . .
O45B S4B O41B 133.4(7) . .
O45B S4B O43B 85.2(7) . .
O41B S4B O43B 114.4(5) . .
O45B S4B O46B 114.3(5) . .
O41B S4B O46B 85.3(7) . .
O43B S4B O46B 31.3(7) . .
O45B S4B O42B 26.1(7) . .
O41B S4B O42B 113.5(5) . .
O43B S4B O42B 110.6(5) . .
O46B S4B O42B 137.0(7) . .
O45B S4B O44B 112.9(5) . .
O41B S4B O44B 26.5(7) . .
O43B S4B O44B 137.2(7) . .
O46B S4B O44B 110.9(5) . .
O42B S4B O44B 89.2(7) . .
O45B S4B C44B 107.4(5) . .
O41B S4B C44B 106.9(5) . .
O43B S4B C44B 105.5(5) . .
O46B S4B C44B 105.5(5) . .
O42B S4B C44B 105.1(5) . .
O44B S4B C44B 105.2(5) . .
C42B C40B C56B 112.5(7) . .
C42B C40B H40C 109.1 . .
C56B C40B H40C 109.1 . .
C42B C40B H40D 109.1 . .
C56B C40B H40D 109.1 . .
H40C C40B H40D 107.8 . .
O50B C51B C56B 116.5(8) . .
O50B C51B C52B 121.5(9) . .
C56B C51B C52B 121.9(9) . .
C53B C52B C51B 118.2(9) . .
C53B C52B C50B 119.9(8) . .
C51B C52B C50B 121.7(9) . .
C54B C53B C52B 120.9(9) . .
C54B C53B H53B 119.6 . .
C52B C53B H53B 119.6 . .
C53B C54B C55B 120.8(9) . .
C53B C54B S5B 120.0(7) . .
C55B C54B S5B 119.1(8) . .
C54B C55B C56B 120.7(9) . .
C54B C55B H55B 119.7 . .
C56B C55B H55B 119.7 . .
C55B C56B C51B 117.5(8) . .
C55B C56B C40B 121.2(8) . .
C51B C56B C40B 121.2(8) . .
O51B S5B O52B 113.5(5) . .
O51B S5B O53B 112.7(5) . .
O52B S5B O53B 111.5(5) . .
O51B S5B C54B 107.1(5) . .
O52B S5B C54B 105.9(5) . .
O53B S5B C54B 105.5(4) . .
C52B C50B C16B 119.4(8) . .
C52B C50B H50C 107.5 . .
C16B C50B H50C 107.5 . .
C52B C50B H50D 107.5 . .
C16B C50B H50D 107.5 . .
H50C C50B H50D 107.0 . .
C102 N101 C103 108.3(8) . .
C102 N101 C101 126.7(9) . .
C103 N101 C101 125.0(9) . .
N101 C101 H10H 109.5 . .
N101 C101 H10I 109.5 . .
H10H C101 H10I 109.5 . .
N101 C101 H10J 109.5 . .
H10H C101 H10J 109.5 . .
H10I C101 H10J 109.5 . .
C102 N102 C104 107.9(9) . .
C102 N102 C105 125.3(9) . .
C104 N102 C105 126.7(9) . .
N101 C102 N102 109.9(9) . .
N101 C102 H102 125.0 . .
N102 C102 H102 125.0 . .
C113 N103 C114 107.3(10) . .
C113 N103 C112 128.6(9) . .
C114 N103 C112 124.1(9) . .
C104 C103 N101 106.4(9) . .
C104 C103 H103 126.8 . .
N101 C103 H103 126.8 . .
C113 N104 C115 107.4(10) . .
C113 N104 C116 126.3(9) . .
C115 N104 C116 126.4(9) . .
N102 C104 C103 107.5(9) . .
N102 C104 H104 126.3 . .
C103 C104 H104 126.3 . .
N102 C105 C106 112.2(8) . .
N102 C105 H10A 109.2 . .
C106 C105 H10A 109.2 . .
N102 C105 H10B 109.2 . .
C106 C105 H10B 109.2 . .
H10A C105 H10B 107.9 . .
C111 C106 C107 119.2(10) . .
C111 C106 C105 121.1(10) . .
C107 C106 C105 119.8(10) . .
C108 C107 C106 119.5(10) . .
C108 C107 H107 120.2 . .
C106 C107 H107 120.2 . .
C107 C108 C109 121.1(11) . .
C107 C108 H108 119.5 . .
C109 C108 H108 119.5 . .
C110 C109 C108 118.9(10) . .
C110 C109 C112 121.2(12) . .
C108 C109 C112 119.9(12) . .
C109 C110 C111 120.4(11) . .
C109 C110 H110 119.8 . .
C111 C110 H110 119.8 . .
C106 C111 C110 120.9(11) . .
C106 C111 H111 119.5 . .
C110 C111 H111 119.5 . .
N103 C112 C109 111.6(9) . .
N103 C112 H11A 109.3 . .
C109 C112 H11A 109.3 . .
N103 C112 H11B 109.3 . .
C109 C112 H11B 109.3 . .
H11A C112 H11B 108.0 . .
N103 C113 N104 110.4(9) . .
N103 C113 H113 124.8 . .
N104 C113 H113 124.8 . .
C115 C114 N103 107.5(10) . .
C115 C114 H114 126.3 . .
N103 C114 H114 126.3 . .
C114 C115 N104 107.4(9) . .
C114 C115 H115 126.3 . .
N104 C115 H115 126.3 . .
N104 C116 H11H 109.5 . .
N104 C116 H11I 109.5 . .
H11H C116 H11I 109.5 . .
N104 C116 H11J 109.5 . .
H11H C116 H11J 109.5 . .
H11I C116 H11J 109.5 . .
C202 N201 C203 108.1(9) . .
C202 N201 C201 126.5(11) . .
C203 N201 C201 125.3(11) . .
N201 C201 H20H 109.5 . .
N201 C201 H20I 109.5 . .
H20H C201 H20I 109.5 . .
N201 C201 H20J 109.5 . .
H20H C201 H20J 109.5 . .
H20I C201 H20J 109.5 . .
C202 N202 C204 107.7(10) . .
C202 N202 C205 126.1(10) . .
C204 N202 C205 126.0(9) . .
N201 C202 N202 109.9(10) . .
N201 C202 H202 125.0 . .
N202 C202 H202 125.0 . .
C204 C203 N201 107.0(10) . .
C204 C203 H203 126.5 . .
N201 C203 H203 126.5 . .
C213 N203 C214 108.2(13) . .
C213 N203 C212 128.9(13) . .
C214 N203 C212 122.8(11) . .
C203 C204 N202 107.2(9) . .
C203 C204 H204 126.4 . .
N202 C204 H204 126.4 . .
C213 N204 C215 107.9(14) . .
C213 N204 C216 128(2) . .
C215 N204 C216 124(2) . .
N202 C205 C206 116.0(9) . .
N202 C205 H20A 108.3 . .
C206 C205 H20A 108.3 . .
N202 C205 H20B 108.3 . .
C206 C205 H20B 108.3 . .
H20A C205 H20B 107.4 . .
C207 C206 C211 118.4(10) . .
C207 C206 C205 123.4(10) . .
C211 C206 C205 118.1(10) . .
C208 C207 C206 120.0(10) . .
C208 C207 H207 120.0 . .
C206 C207 H207 120.0 . .
C207 C208 C209 121.6(9) . .
C207 C208 H208 119.2 . .
C209 C208 H208 119.2 . .
C208 C209 C210 118.6(10) . .
C208 C209 C212 117.8(9) . .
C210 C209 C212 123.6(9) . .
C211 C210 C209 120.4(10) . .
C211 C210 H210 119.8 . .
C209 C210 H210 119.8 . .
C210 C211 C206 121.0(10) . .
C210 C211 H211 119.5 . .
C206 C211 H211 119.5 . .
N203 C212 C209 116.7(9) . .
N203 C212 H21A 108.1 . .
C209 C212 H21A 108.1 . .
N203 C212 H21B 108.1 . .
C209 C212 H21B 108.1 . .
H21A C212 H21B 107.3 . .
N203 C213 N204 110.3(18) . .
N203 C213 H213 124.9 . .
N204 C213 H213 124.9 . .
C215 C214 N203 105.7(15) . .
C215 C214 H214 127.2 . .
N203 C214 H214 127.2 . .
C214 C215 N204 107.3(15) . .
C214 C215 H215 126.4 . .
N204 C215 H215 126.4 . .
N204 C216 H21H 109.5 . .
N204 C216 H21I 109.5 . .
H21H C216 H21I 109.5 . .
N204 C216 H21J 109.5 . .
H21H C216 H21J 109.5 . .
H21I C216 H21J 109.5 . .
N301 C301 H30I 109.5 . .
N301 C301 H30J 109.5 . .
H30I C301 H30J 109.5 . .
N301 C301 H30K 109.5 . .
H30I C301 H30K 109.5 . .
H30J C301 H30K 109.5 . .
C302 N301 C303 108.0(14) . .
C302 N301 C301 125.0(13) . .
C303 N301 C301 126.9(14) . .
N302 C302 N301 110.3(12) . .
N302 C302 H302 124.9 . .
N301 C302 H302 124.9 . .
C302 N302 C304 107.2(13) . .
C302 N302 C305 127.0(11) . .
C304 N302 C305 125.8(13) . .
C304 C303 N301 107.3(13) . .
C304 C303 H303 126.3 . .
N301 C303 H303 126.3 . .
C303 C304 N302 107.2(13) . .
C303 C304 H304 126.4 . .
N302 C304 H304 126.4 . .
N302 C305 C306 112.8(11) . .
N302 C305 H30A 109.0 . .
C306 C305 H30A 109.0 . .
N302 C305 H30B 109.0 . .
C306 C305 H30B 109.0 . .
H30A C305 H30B 107.8 . .
C307 C306 C308 119.4(12) . 2_766
C307 C306 C305 119.3(13) . .
C308 C306 C305 121.3(14) 2_766 .
C306 C307 C308 120.5(13) . .
C306 C307 H307 119.8 . .
C308 C307 H307 119.8 . .
C306 C308 C307 120.1(14) 2_766 .
C306 C308 H308 120.0 2_766 .
C307 C308 H308 120.0 . .
Gd1 O01W Gd1 58.5(4) 2_666 .
Gd1 O03W Gd1 67.5(14) 2_666 .
Gd1 O16W Gd1 63.4(10) 2_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 Gd1 2.355(3) 2_666
Gd1 O01W 2.383(17) 2_666
Gd1 O15W 2.392(17) .
Gd1 O04W 2.407(19) .
Gd1 O03W 2.41(4) .
Gd1 O13A 2.415(9) .
Gd1 O01W 2.434(18) .
Gd1 O02W 2.495(18) .
Gd1 O16W 2.51(4) .
Gd3 O20W 2.251(9) .
Gd3 O21W 2.266(9) .
Gd3 O18W 2.276(9) .
Gd3 O19W 2.286(10) .
Gd2 O09W 2.285(9) .
Gd2 O11W 2.289(10) .
Gd2 O06W 2.289(10) .
Gd2 O07W 2.290(10) .
Gd2 O10W 2.294(10) .
Gd2 O05W 2.301(10) .
Gd2 O08W 2.303(10) .
O10A C11A 1.368(12) .
C11A C12A 1.390(14) .
C11A C16A 1.402(13) .
C12A C13A 1.369(15) .
C12A C10' 1.48(3) .
C12A C10A 1.56(3) .
C13A C14A 1.389(14) .
C13A H13A 0.9500 .
C14A C15A 1.377(14) .
C14A S1A 1.757(11) .
C15A C16A 1.397(14) .
C15A H15A 0.9500 .
C16A C50A 1.46(4) .
C16A C50' 1.57(4) .
S1A O13A 1.413(9) .
S1A O11A 1.423(9) .
S1A O12A 1.456(10) .
C10A C26A 1.56(3) .
C10A H10C 0.9900 .
C10A H10D 0.9900 .
O20A C21A 1.326(10) .
C21A C22A 1.372(9) .
C21A C26A 1.372(9) .
C22A C23A 1.372(9) .
C22A C20A 1.42(3) .
C23A C24A 1.372(9) .
C23A H23A 0.9500 .
C24A C25A 1.372(9) .
C24A S2A 1.761(9) .
C25A C26A 1.372(9) .
C25A H25A 0.9500 .
S2A O23A 1.447(6) .
S2A O22A 1.447(6) .
S2A O21A 1.448(6) .
C20A C36A 1.56(3) .
C20A H20C 0.9900 .
C20A H20D 0.9900 .
O30A C31A 1.330(10) .
C31A C32A 1.388(7) .
C31A C36A 1.388(7) .
C32A C33A 1.388(7) .
C32A C30A 1.52(2) .
C33A C34A 1.388(7) .
C33A H33A 0.9500 .
C34A C35A 1.388(7) .
C34A S3A 1.749(8) .
C35A C36A 1.388(7) .
C35A H35A 0.9500 .
S3A O32A 1.388(14) .
S3A O33A 1.396(14) .
S3A O31A 1.402(14) .
C30A C46A 1.57(2) .
C30A H30C 0.9900 .
C30A H30D 0.9900 .
O40A C41A 1.333(10) .
C41A C42A 1.376(7) .
C41A C46A 1.376(7) .
C42A C43A 1.376(7) .
C42A C40A 1.54(2) .
C43A C44A 1.376(7) .
C43A H43A 0.9500 .
C44A C45A 1.376(7) .
C44A S4A 1.748(8) .
C45A C46A 1.376(7) .
C45A H45A 0.9500 .
S4A O42A 1.434(9) .
S4A O41A 1.447(9) .
S4A O43A 1.450(9) .
C40A C56A 1.52(2) .
C40A H40A 0.9900 .
C40A H40B 0.9900 .
O50A C51A 1.328(10) .
C51A C52A 1.381(6) .
C51A C56A 1.381(6) .
C52A C53A 1.381(6) .
C52A C50A 1.53(4) .
C53A C54A 1.381(6) .
C53A H53A 0.9500 .
C54A C55A 1.381(6) .
C54A S5A 1.762(7) .
C55A C56A 1.381(6) .
C55A H55A 0.9500 .
S5A O53A 1.431(9) .
S5A O51A 1.436(9) .
S5A O52A 1.448(9) .
C50A H50A 0.9900 .
C50A H50B 0.9900 .
C10' C26' 1.54(3) .
C10' H10G 0.9900 .
C10' H10K 0.9900 .
O20' C21' 1.329(10) .
C21' C22' 1.363(8) .
C21' C26' 1.363(8) .
C22' C23' 1.363(8) .
C22' C20' 1.46(4) .
C23' C24' 1.363(8) .
C23' H23' 0.9500 .
C24' C25' 1.363(8) .
C24' S2' 1.760(8) .
C25' C26' 1.363(8) .
C25' H25' 0.9500 .
S2' O21' 1.438(6) .
S2' O23' 1.438(6) .
S2' O22' 1.438(6) .
C20' C36' 1.52(4) .
C20' H20G 0.9900 .
C20' H20K 0.9900 .
O30' C31' 1.328(11) .
C31' C32' 1.349(9) .
C31' C36' 1.349(9) .
C32' C33' 1.349(9) .
C32' C30' 1.56(3) .
C33' C34' 1.349(9) .
C33' H33' 0.9500 .
C34' C35' 1.349(9) .
C34' S3' 1.780(9) .
C35' C36' 1.349(9) .
C35' H35' 0.9500 .
S3' O33' 1.372(13) .
S3' O31' 1.398(14) .
S3' O32' 1.400(13) .
C30' C46' 1.55(4) .
C30' H30G 0.9900 .
C30' H30H 0.9900 .
O40' C41' 1.331(10) .
C41' C46' 1.40(3) .
C41' C42' 1.404(19) .
C42' C43' 1.404(19) .
C42' C40' 1.56(3) .
C43' C44' 1.47(2) .
C43' H43' 0.9500 .
C44' C45' 1.33(3) .
C44' S4' 1.764(9) .
C45' C46' 1.38(3) .
C45' H45' 0.9500 .
S4' O43' 1.438(9) .
S4' O41' 1.440(9) .
S4' O42' 1.445(9) .
C40' C56' 1.53(3) .
C40' H40E 0.9900 .
C40' H40F 0.9900 .
O50' C51' 1.325(10) .
C51' C52' 1.386(7) .
C51' C56' 1.386(7) .
C52' C53' 1.386(7) .
C52' C50' 1.52(4) .
C53' C54' 1.386(7) .
C53' H53' 0.9500 .
C54' C55' 1.386(7) .
C54' S5' 1.764(8) .
C55' C56' 1.386(7) .
C55' H55' 0.9500 .
S5' O51' 1.435(10) .
S5' O52' 1.435(10) .
S5' O53' 1.443(9) .
C50' H50E 0.9900 .
C50' H50F 0.9900 .
O10B C11B 1.378(11) .
C11B C12B 1.396(14) .
C11B C16B 1.420(14) .
C12B C13B 1.377(14) .
C12B C10B 1.522(14) .
C13B C14B 1.371(15) .
C13B H13B 0.9500 .
C14B C15B 1.399(16) .
C14B S1B 1.785(11) .
C15B C16B 1.370(14) .
C15B H15B 0.9500 .
C16B C50B 1.514(14) .
S1B O11B 1.374(12) .
S1B O13B 1.412(12) .
S1B O12B 1.464(18) .
C10B C26B 1.510(14) .
C10B H10E 0.9900 .
C10B H10F 0.9900 .
O20B C21B 1.389(11) .
C21B C26B 1.397(14) .
C21B C22B 1.397(13) .
C22B C23B 1.386(14) .
C22B C20B 1.515(14) .
C23B C24B 1.352(14) .
C23B H23B 0.9500 .
C24B C25B 1.384(15) .
C24B S2B 1.774(10) .
C25B C26B 1.397(14) .
C25B H25B 0.9500 .
S2B O22B 1.399(10) .
S2B O23B 1.399(10) .
S2B O26B 1.401(9) .
S2B O24B 1.404(9) .
S2B O25B 1.409(9) .
S2B O21B 1.415(10) .
C20B C36B 1.521(13) .
C20B H20E 0.9900 .
C20B H20F 0.9900 .
O30B C31B 1.352(12) .
C31B C36B 1.404(14) .
C31B C32B 1.407(14) .
C32B C33B 1.382(14) .
C32B C30B 1.511(14) .
C33B C34B 1.399(13) .
C33B H33B 0.9500 .
C34B C35B 1.375(13) .
C34B S3B 1.758(10) .
C35B C36B 1.393(14) .
C35B H35B 0.9500 .
S3B O33B 1.387(8) .
S3B O36B 1.401(9) .
S3B O31B 1.424(8) .
S3B O34B 1.431(9) .
S3B O35B 1.475(9) .
S3B O32B 1.494(8) .
C30B C46B 1.500(14) .
C30B H30E 0.9900 .
C30B H30F 0.9900 .
O40B C41B 1.365(11) .
C42B C43B 1.399(13) .
C42B C41B 1.409(14) .
C42B C40B 1.504(13) .
C41B C46B 1.415(13) .
C43B C44B 1.368(13) .
C43B H43B 0.9500 .
C44B C45B 1.381(13) .
C44B S4B 1.790(10) .
C45B C46B 1.385(14) .
C45B H45B 0.9500 .
S4B O45B 1.427(8) .
S4B O41B 1.429(8) .
S4B O43B 1.453(8) .
S4B O46B 1.455(8) .
S4B O42B 1.460(8) .
S4B O44B 1.461(8) .
C40B C56B 1.509(13) .
C40B H40C 0.9900 .
C40B H40D 0.9900 .
O50B C51B 1.369(11) .
C51B C56B 1.403(13) .
C51B C52B 1.404(13) .
C52B C53B 1.388(14) .
C52B C50B 1.511(14) .
C53B C54B 1.372(14) .
C53B H53B 0.9500 .
C54B C55B 1.386(13) .
C54B S5B 1.776(10) .
C55B C56B 1.400(13) .
C55B H55B 0.9500 .
S5B O51B 1.438(9) .
S5B O52B 1.443(8) .
S5B O53B 1.454(8) .
C50B H50C 0.9900 .
C50B H50D 0.9900 .
N101 C102 1.311(13) .
N101 C103 1.362(13) .
N101 C101 1.466(13) .
C101 H10H 0.9800 .
C101 H10I 0.9800 .
C101 H10J 0.9800 .
N102 C102 1.318(12) .
N102 C104 1.352(13) .
N102 C105 1.481(13) .
C102 H102 0.9500 .
N103 C113 1.302(14) .
N103 C114 1.371(13) .
N103 C112 1.485(16) .
C103 C104 1.360(15) .
C103 H103 0.9500 .
N104 C113 1.319(14) .
N104 C115 1.360(14) .
N104 C116 1.458(14) .
C104 H104 0.9500 .
C105 C106 1.524(14) .
C105 H10A 0.9900 .
C105 H10B 0.9900 .
C106 C111 1.355(16) .
C106 C107 1.396(15) .
C107 C108 1.366(15) .
C107 H107 0.9500 .
C108 C109 1.389(17) .
C108 H108 0.9500 .
C109 C110 1.353(17) .
C109 C112 1.514(15) .
C110 C111 1.390(16) .
C110 H110 0.9500 .
C111 H111 0.9500 .
C112 H11A 0.9900 .
C112 H11B 0.9900 .
C113 H113 0.9500 .
C114 C115 1.334(16) .
C114 H114 0.9500 .
C115 H115 0.9500 .
C116 H11H 0.9800 .
C116 H11I 0.9800 .
C116 H11J 0.9800 .
N201 C202 1.302(15) .
N201 C203 1.372(13) .
N201 C201 1.458(15) .
C201 H20H 0.9800 .
C201 H20I 0.9800 .
C201 H20J 0.9800 .
N202 C202 1.322(14) .
N202 C204 1.367(13) .
N202 C205 1.464(15) .
C202 H202 0.9500 .
C203 C204 1.343(14) .
C203 H203 0.9500 .
N203 C213 1.270(19) .
N203 C214 1.414(18) .
N203 C212 1.429(14) .
C204 H204 0.9500 .
N204 C213 1.32(2) .
N204 C215 1.37(2) .
N204 C216 1.48(3) .
C205 C206 1.519(16) .
C205 H20A 0.9900 .
C205 H20B 0.9900 .
C206 C207 1.395(15) .
C206 C211 1.396(15) .
C207 C208 1.371(15) .
C207 H207 0.9500 .
C208 C209 1.376(14) .
C208 H208 0.9500 .
C209 C210 1.398(15) .
C209 C212 1.513(15) .
C210 C211 1.365(16) .
C210 H210 0.9500 .
C211 H211 0.9500 .
C212 H21A 0.9900 .
C212 H21B 0.9900 .
C213 H213 0.9500 .
C214 C215 1.34(2) .
C214 H214 0.9500 .
C215 H215 0.9500 .
C216 H21H 0.9800 .
C216 H21I 0.9800 .
C216 H21J 0.9800 .
C301 N301 1.45(2) .
C301 H30I 0.9800 .
C301 H30J 0.9800 .
C301 H30K 0.9800 .
N301 C302 1.321(19) .
N301 C303 1.363(18) .
C302 N302 1.295(18) .
C302 H302 0.9500 .
N302 C304 1.398(15) .
N302 C305 1.439(18) .
C303 C304 1.33(2) .
C303 H303 0.9500 .
C304 H304 0.9500 .
C305 C306 1.527(16) .
C305 H30A 0.9900 .
C305 H30B 0.9900 .
C306 C307 1.359(19) .
C306 C308 1.370(19) 2_766
C307 C308 1.389(16) .
C307 H307 0.9500 .
C308 C306 1.370(19) 2_766
C308 H308 0.9500 .
O01W Gd1 2.383(17) 2_666
O03W Gd1 1.69(4) 2_666
O16W Gd1 1.84(3) 2_666
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O10A C11A C12A C13A -178.1(8) . .
C16A C11A C12A C13A 2.9(14) . .
O10A C11A C12A C10' 10.9(19) . .
C16A C11A C12A C10' -168.2(16) . .
O10A C11A C12A C10A -0.7(15) . .
C16A C11A C12A C10A -179.8(12) . .
C11A C12A C13A C14A 0.4(14) . .
C10' C12A C13A C14A 172.4(15) . .
C10A C12A C13A C14A -176.8(13) . .
C12A C13A C14A C15A -3.3(15) . .
C12A C13A C14A S1A 174.7(8) . .
C13A C14A C15A C16A 3.0(14) . .
S1A C14A C15A C16A -174.9(7) . .
C14A C15A C16A C11A 0.2(13) . .
C14A C15A C16A C50A -176.1(18) . .
C14A C15A C16A C50' -178.9(18) . .
O10A C11A C16A C15A 177.9(8) . .
C12A C11A C16A C15A -3.1(13) . .
O10A C11A C16A C50A -6(2) . .
C12A C11A C16A C50A 173(2) . .
O10A C11A C16A C50' -3(2) . .
C12A C11A C16A C50' 176.0(17) . .
C15A C14A S1A O13A -110.5(9) . .
C13A C14A S1A O13A 71.5(10) . .
C15A C14A S1A O11A 13.0(10) . .
C13A C14A S1A O11A -165.0(8) . .
C15A C14A S1A O12A 129.5(9) . .
C13A C14A S1A O12A -48.5(10) . .
O11A S1A O13A Gd1 -12.5(10) . .
O12A S1A O13A Gd1 -136.9(8) . .
C14A S1A O13A Gd1 107.2(8) . .
O03W Gd1 O13A S1A -116(2) 2_666 .
O16W Gd1 O13A S1A 63.3(14) 2_666 .
Gd1 Gd1 O13A S1A 10.5(10) 2_666 .
O01W Gd1 O13A S1A 130.6(10) 2_666 .
O15W Gd1 O13A S1A -103.2(9) . .
O04W Gd1 O13A S1A 99.3(9) . .
O03W Gd1 O13A S1A 32.2(14) . .
O01W Gd1 O13A S1A -16.1(9) . .
O02W Gd1 O13A S1A -178.8(9) . .
O16W Gd1 O13A S1A -63.2(16) . .
C13A C12A C10A C26A 56(2) . .
C11A C12A C10A C26A -121.4(17) . .
C10' C12A C10A C26A 101(8) . .
O20A C21A C22A C23A -179.89(10) . .
C26A C21A C22A C23A 0.0 . .
O20A C21A C22A C20A -5.4(19) . .
C26A C21A C22A C20A 174.5(19) . .
C21A C22A C23A C24A 0.0 . .
C20A C22A C23A C24A -174.9(18) . .
C22A C23A C24A C25A 0.0 . .
C22A C23A C24A S2A -179.3(4) . .
C23A C24A C25A C26A 0.0 . .
S2A C24A C25A C26A 179.3(4) . .
O20A C21A C26A C25A 179.89(10) . .
C22A C21A C26A C25A 0.0 . .
O20A C21A C26A C10A -3.6(17) . .
C22A C21A C26A C10A 176.5(17) . .
C24A C25A C26A C21A 0.0 . .
C24A C25A C26A C10A -176.1(19) . .
C12A C10A C26A C21A 67(2) . .
C12A C10A C26A C25A -117.0(16) . .
C23A C24A S2A O23A 58.8(7) . .
C25A C24A S2A O23A -120.5(7) . .
C23A C24A S2A O22A -64.1(7) . .
C25A C24A S2A O22A 116.5(7) . .
C23A C24A S2A O21A 179.9(7) . .
C25A C24A S2A O21A 0.6(7) . .
C21A C22A C20A C36A -76(3) . .
C23A C22A C20A C36A 99.1(19) . .
O30A C31A C32A C33A -179.88(10) . .
C36A C31A C32A C33A 0.0 . .
O30A C31A C32A C30A -4.4(14) . .
C36A C31A C32A C30A 175.5(14) . .
C31A C32A C33A C34A 0.0 . .
C30A C32A C33A C34A -175.7(13) . .
C32A C33A C34A C35A 0.0 . .
C32A C33A C34A S3A -179.3(3) . .
C33A C34A C35A C36A 0.0 . .
S3A C34A C35A C36A 179.3(3) . .
C34A C35A C36A C31A 0.0 . .
C34A C35A C36A C20A 180.0(14) . .
O30A C31A C36A C35A 179.89(9) . .
C32A C31A C36A C35A 0.0 . .
O30A C31A C36A C20A -0.1(15) . .
C32A C31A C36A C20A 180.0(15) . .
C22A C20A C36A C35A -46(2) . .
C22A C20A C36A C31A 133.6(18) . .
C35A C34A S3A O32A 41.6(15) . .
C33A C34A S3A O32A -139.1(15) . .
C35A C34A S3A O33A 162.6(14) . .
C33A C34A S3A O33A -18.2(14) . .
C35A C34A S3A O31A -78.6(14) . .
C33A C34A S3A O31A 100.7(14) . .
C31A C32A C30A C46A -98.8(15) . .
C33A C32A C30A C46A 76.8(15) . .
O40A C41A C42A C43A -179.81(10) . .
C46A C41A C42A C43A 0.0 . .
O40A C41A C42A C40A 4.8(15) . .
C46A C41A C42A C40A -175.4(15) . .
C41A C42A C43A C44A 0.0 . .
C40A C42A C43A C44A 175.8(14) . .
C42A C43A C44A C45A 0.0 . .
C42A C43A C44A S4A -179.0(3) . .
C43A C44A C45A C46A 0.0 . .
S4A C44A C45A C46A 178.9(3) . .
C44A C45A C46A C41A 0.0 . .
C44A C45A C46A C30A -177.4(14) . .
O40A C41A C46A C45A 179.81(10) . .
C42A C41A C46A C45A 0.0 . .
O40A C41A C46A C30A -2.8(15) . .
C42A C41A C46A C30A 177.4(15) . .
C32A C30A C46A C45A -97.1(14) . .
C32A C30A C46A C41A 85.6(17) . .
C45A C44A S4A O42A 61.0(9) . .
C43A C44A S4A O42A -120.0(9) . .
C45A C44A S4A O41A -60.2(9) . .
C43A C44A S4A O41A 118.7(9) . .
C45A C44A S4A O43A -178.7(9) . .
C43A C44A S4A O43A 0.3(9) . .
C43A C42A C40A C56A 70.7(17) . .
C41A C42A C40A C56A -113.7(15) . .
O50A C51A C52A C53A -179.77(9) . .
C56A C51A C52A C53A 0.0 . .
O50A C51A C52A C50A 7.4(19) . .
C56A C51A C52A C50A -172.8(19) . .
C51A C52A C53A C54A 0.0 . .
C50A C52A C53A C54A 173.3(17) . .
C52A C53A C54A C55A 0.0 . .
C52A C53A C54A S5A -178.8(3) . .
C53A C54A C55A C56A 0.0 . .
S5A C54A C55A C56A 178.8(3) . .
O50A C51A C56A C55A 179.76(10) . .
C52A C51A C56A C55A 0.0 . .
O50A C51A C56A C40A -1.6(13) . .
C52A C51A C56A C40A 178.6(13) . .
C54A C55A C56A C51A 0.0 . .
C54A C55A C56A C40A -178.7(13) . .
C42A C40A C56A C51A 85.3(17) . .
C42A C40A C56A C55A -96.1(15) . .
C55A C54A S5A O53A 12.5(7) . .
C53A C54A S5A O53A -168.7(7) . .
C55A C54A S5A O51A 133.8(7) . .
C53A C54A S5A O51A -47.4(7) . .
C55A C54A S5A O52A -107.7(7) . .
C53A C54A S5A O52A 71.1(7) . .
C15A C16A C50A C52A -59(3) . .
C11A C16A C50A C52A 125(2) . .
C50' C16A C50A C52A 103(21) . .
C53A C52A C50A C16A 117(2) . .
C51A C52A C50A C16A -70(3) . .
C13A C12A C10' C26' 69(2) . .
C11A C12A C10' C26' -119.9(17) . .
C10A C12A C10' C26' -71(7) . .
O20' C21' C22' C23' -179.98(10) . .
C26' C21' C22' C23' 0.0 . .
O20' C21' C22' C20' -3(3) . .
C26' C21' C22' C20' 177(3) . .
C21' C22' C23' C24' 0.0 . .
C20' C22' C23' C24' -178.0(19) . .
C22' C23' C24' C25' 0.0 . .
C22' C23' C24' S2' -179.9(3) . .
C23' C24' C25' C26' 0.0 . .
S2' C24' C25' C26' 179.9(3) . .
C24' C25' C26' C21' 0.0 . .
C24' C25' C26' C10' 175.7(16) . .
O20' C21' C26' C25' 179.98(11) . .
C22' C21' C26' C25' 0.0 . .
O20' C21' C26' C10' 4.9(18) . .
C22' C21' C26' C10' -175.1(18) . .
C12A C10' C26' C25' -121.7(17) . .
C12A C10' C26' C21' 54(3) . .
C25' C24' S2' O21' -60.8(6) . .
C23' C24' S2' O21' 119.0(6) . .
C25' C24' S2' O23' 58.8(6) . .
C23' C24' S2' O23' -121.3(6) . .
C25' C24' S2' O22' 179.5(6) . .
C23' C24' S2' O22' -0.6(6) . .
C21' C22' C20' C36' -71(3) . .
C23' C22' C20' C36' 107(2) . .
O30' C31' C32' C33' 179.88(11) . .
C36' C31' C32' C33' 0.0 . .
O30' C31' C32' C30' 8.7(18) . .
C36' C31' C32' C30' -171.2(18) . .
C31' C32' C33' C34' 0.0 . .
C30' C32' C33' C34' 171.0(18) . .
C32' C33' C34' C35' 0.0 . .
C32' C33' C34' S3' 179.3(4) . .
C33' C34' C35' C36' 0.0 . .
S3' C34' C35' C36' -179.3(4) . .
C34' C35' C36' C31' 0.0 . .
C34' C35' C36' C20' -172(2) . .
O30' C31' C36' C35' -179.89(10) . .
C32' C31' C36' C35' 0.0 . .
O30' C31' C36' C20' -8(2) . .
C32' C31' C36' C20' 172(2) . .
C22' C20' C36' C35' -79(3) . .
C22' C20' C36' C31' 109(3) . .
C35' C34' S3' O33' -130.0(10) . .
C33' C34' S3' O33' 50.6(10) . .
C35' C34' S3' O31' -9.2(11) . .
C33' C34' S3' O31' 171.4(11) . .
C35' C34' S3' O32' 108.6(10) . .
C33' C34' S3' O32' -70.7(10) . .
C33' C32' C30' C46' 85(2) . .
C31' C32' C30' C46' -104(2) . .
O40' C41' C42' C43' 180.0(3) . .
C46' C41' C42' C43' 0.1(4) . .
O40' C41' C42' C40' 5.3(16) . .
C46' C41' C42' C40' -174.5(16) . .
C41' C42' C43' C44' 0.4(6) . .
C40' C42' C43' C44' 175.1(16) . .
C42' C43' C44' C45' -0.7(8) . .
C42' C43' C44' S4' -179.5(4) . .
C43' C44' C45' C46' 0.5(10) . .
S4' C44' C45' C46' 179.4(6) . .
C44' C45' C46' C41' 0.0(10) . .
C44' C45' C46' C30' 179.3(19) . .
O40' C41' C46' C45' 179.8(4) . .
C42' C41' C46' C45' -0.3(7) . .
O40' C41' C46' C30' 0.4(18) . .
C42' C41' C46' C30' -179.7(18) . .
C32' C30' C46' C45' -88(2) . .
C32' C30' C46' C41' 91(2) . .
C45' C44' S4' O43' 50.8(10) . .
C43' C44' S4' O43' -130.4(10) . .
C45' C44' S4' O41' 171.5(10) . .
C43' C44' S4' O41' -9.7(10) . .
C45' C44' S4' O42' -68.8(10) . .
C43' C44' S4' O42' 109.9(10) . .
C41' C42' C40' C56' -120.4(17) . .
C43' C42' C40' C56' 64.9(19) . .
O50' C51' C52' C53' -179.87(10) . .
C56' C51' C52' C53' 0.0 . .
O50' C51' C52' C50' 2.8(19) . .
C56' C51' C52' C50' -177.4(19) . .
C51' C52' C53' C54' 0.0 . .
C50' C52' C53' C54' 177(2) . .
C52' C53' C54' C55' 0.0 . .
C52' C53' C54' S5' -179.3(3) . .
C53' C54' C55' C56' 0.0 . .
S5' C54' C55' C56' 179.3(3) . .
O50' C51' C56' C55' 179.87(10) . .
C52' C51' C56' C55' 0.0 . .
O50' C51' C56' C40' 3.4(16) . .
C52' C51' C56' C40' -176.5(16) . .
C54' C55' C56' C51' 0.0 . .
C54' C55' C56' C40' 176.7(15) . .
C42' C40' C56' C51' 90(2) . .
C42' C40' C56' C55' -86.9(18) . .
C55' C54' S5' O51' -8.0(11) . .
C53' C54' S5' O51' 171.3(11) . .
C55' C54' S5' O52' 112.5(11) . .
C53' C54' S5' O52' -68.2(11) . .
C55' C54' S5' O53' -127.9(10) . .
C53' C54' S5' O53' 51.4(10) . .
C51' C52' C50' C16A -73(3) . .
C53' C52' C50' C16A 109(2) . .
C15A C16A C50' C52' -55(3) . .
C11A C16A C50' C52' 126(2) . .
C50A C16A C50' C52' -74(20) . .
O10B C11B C12B C13B -175.2(8) . .
C16B C11B C12B C13B 9.6(14) . .
O10B C11B C12B C10B 8.2(13) . .
C16B C11B C12B C10B -167.0(9) . .
C11B C12B C13B C14B -2.8(14) . .
C10B C12B C13B C14B 173.8(9) . .
C12B C13B C14B C15B -3.8(15) . .
C12B C13B C14B S1B 176.2(8) . .
C13B C14B C15B C16B 3.9(15) . .
S1B C14B C15B C16B -176.0(8) . .
C14B C15B C16B C11B 2.5(14) . .
C14B C15B C16B C50B -170.4(9) . .
O10B C11B C16B C15B 175.2(8) . .
C12B C11B C16B C15B -9.4(14) . .
O10B C11B C16B C50B -11.7(12) . .
C12B C11B C16B C50B 163.7(9) . .
C13B C14B S1B O11B 167.3(9) . .
C15B C14B S1B O11B -12.8(11) . .
C13B C14B S1B O13B 43.0(10) . .
C15B C14B S1B O13B -137.0(9) . .
C13B C14B S1B O12B -69.9(12) . .
C15B C14B S1B O12B 110.0(11) . .
C13B C12B C10B C26B 79.3(12) . .
C11B C12B C10B C26B -104.2(11) . .
O20B C21B C22B C23B -177.6(9) . .
C26B C21B C22B C23B 1.3(14) . .
O20B C21B C22B C20B -0.1(14) . .
C26B C21B C22B C20B 178.9(9) . .
C21B C22B C23B C24B 1.1(15) . .
C20B C22B C23B C24B -176.4(9) . .
C22B C23B C24B C25B -2.1(15) . .
C22B C23B C24B S2B 178.7(8) . .
C23B C24B C25B C26B 0.6(14) . .
S2B C24B C25B C26B 179.8(7) . .
O20B C21B C26B C25B 176.3(8) . .
C22B C21B C26B C25B -2.7(14) . .
O20B C21B C26B C10B -3.7(13) . .
C22B C21B C26B C10B 177.4(9) . .
C24B C25B C26B C21B 1.7(14) . .
C24B C25B C26B C10B -178.3(9) . .
C12B C10B C26B C21B 79.3(12) . .
C12B C10B C26B C25B -100.7(11) . .
C23B C24B S2B O22B 118.4(11) . .
C25B C24B S2B O22B -60.8(11) . .
C23B C24B S2B O23B -119.9(11) . .
C25B C24B S2B O23B 60.9(11) . .
C23B C24B S2B O26B 60.2(9) . .
C25B C24B S2B O26B -119.0(9) . .
C23B C24B S2B O24B -179.2(9) . .
C25B C24B S2B O24B 1.6(10) . .
C23B C24B S2B O25B -59.6(9) . .
C25B C24B S2B O25B 121.2(9) . .
C23B C24B S2B O21B -0.9(12) . .
C25B C24B S2B O21B 179.9(12) . .
C23B C22B C20B C36B 85.6(11) . .
C21B C22B C20B C36B -91.9(11) . .
O30B C31B C32B C33B -176.7(8) . .
C36B C31B C32B C33B 1.8(13) . .
O30B C31B C32B C30B 1.8(13) . .
C36B C31B C32B C30B -179.7(8) . .
C31B C32B C33B C34B -0.8(13) . .
C30B C32B C33B C34B -179.3(8) . .
C32B C33B C34B C35B 0.1(13) . .
C32B C33B C34B S3B 177.1(7) . .
C33B C34B C35B C36B -0.3(13) . .
S3B C34B C35B C36B -177.4(7) . .
C34B C35B C36B C31B 1.3(13) . .
C34B C35B C36B C20B 178.8(8) . .
O30B C31B C36B C35B 176.4(8) . .
C32B C31B C36B C35B -2.0(13) . .
O30B C31B C36B C20B -1.1(13) . .
C32B C31B C36B C20B -179.5(8) . .
C22B C20B C36B C35B -41.2(11) . .
C22B C20B C36B C31B 136.3(9) . .
C35B C34B S3B O33B -136.4(8) . .
C33B C34B S3B O33B 46.5(8) . .
C35B C34B S3B O36B 44.7(10) . .
C33B C34B S3B O36B -132.3(10) . .
C35B C34B S3B O31B -7.0(9) . .
C33B C34B S3B O31B 176.0(7) . .
C35B C34B S3B O34B 170.7(10) . .
C33B C34B S3B O34B -6.4(10) . .
C35B C34B S3B O35B -74.3(10) . .
C33B C34B S3B O35B 108.7(10) . .
C35B C34B S3B O32B 106.0(8) . .
C33B C34B S3B O32B -71.0(8) . .
C33B C32B C30B C46B 77.6(11) . .
C31B C32B C30B C46B -100.9(10) . .
C43B C42B C41B O40B -179.3(8) . .
C40B C42B C41B O40B -1.6(12) . .
C43B C42B C41B C46B 2.0(13) . .
C40B C42B C41B C46B 179.8(8) . .
C41B C42B C43B C44B -1.5(13) . .
C40B C42B C43B C44B -179.3(8) . .
C42B C43B C44B C45B -0.1(13) . .
C42B C43B C44B S4B 178.5(7) . .
C43B C44B C45B C46B 1.2(14) . .
S4B C44B C45B C46B -177.3(7) . .
C44B C45B C46B C41B -0.7(13) . .
C44B C45B C46B C30B -179.9(9) . .
O40B C41B C46B C45B -179.6(8) . .
C42B C41B C46B C45B -1.0(13) . .
O40B C41B C46B C30B -0.4(13) . .
C42B C41B C46B C30B 178.2(8) . .
C32B C30B C46B C45B -93.0(11) . .
C32B C30B C46B C41B 87.8(11) . .
C43B C44B S4B O45B 125.4(9) . .
C45B C44B S4B O45B -56.0(10) . .
C43B C44B S4B O41B -22.6(10) . .
C45B C44B S4B O41B 156.0(9) . .
C43B C44B S4B O43B -144.8(9) . .
C45B C44B S4B O43B 33.8(10) . .
C43B C44B S4B O46B -112.3(9) . .
C45B C44B S4B O46B 66.3(9) . .
C43B C44B S4B O42B 98.3(9) . .
C45B C44B S4B O42B -83.1(9) . .
C43B C44B S4B O44B 4.9(10) . .
C45B C44B S4B O44B -176.5(9) . .
C43B C42B C40B C56B 56.1(11) . .
C41B C42B C40B C56B -121.6(9) . .
O50B C51B C52B C53B -178.9(8) . .
C56B C51B C52B C53B 2.7(14) . .
O50B C51B C52B C50B 6.5(14) . .
C56B C51B C52B C50B -171.8(9) . .
C51B C52B C53B C54B -2.6(14) . .
C50B C52B C53B C54B 172.1(9) . .
C52B C53B C54B C55B 0.3(14) . .
C52B C53B C54B S5B -175.3(7) . .
C53B C54B C55B C56B 2.0(14) . .
S5B C54B C55B C56B 177.6(7) . .
C54B C55B C56B C51B -1.8(13) . .
C54B C55B C56B C40B 180.0(8) . .
O50B C51B C56B C55B -179.0(8) . .
C52B C51B C56B C55B -0.6(13) . .
O50B C51B C56B C40B -0.8(12) . .
C52B C51B C56B C40B 177.7(8) . .
C42B C40B C56B C55B -89.9(10) . .
C42B C40B C56B C51B 91.9(10) . .
C53B C54B S5B O51B -142.8(8) . .
C55B C54B S5B O51B 41.6(9) . .
C53B C54B S5B O52B -21.4(9) . .
C55B C54B S5B O52B 163.0(8) . .
C53B C54B S5B O53B 97.0(8) . .
C55B C54B S5B O53B -78.7(8) . .
C53B C52B C50B C16B 107.9(11) . .
C51B C52B C50B C16B -77.6(12) . .
C15B C16B C50B C52B -81.4(12) . .
C11B C16B C50B C52B 105.9(11) . .
C103 N101 C102 N102 -1.4(11) . .
C101 N101 C102 N102 -179.2(9) . .
C104 N102 C102 N101 0.4(11) . .
C105 N102 C102 N101 -176.1(9) . .
C102 N101 C103 C104 1.9(11) . .
C101 N101 C103 C104 179.7(9) . .
C102 N102 C104 C103 0.8(12) . .
C105 N102 C104 C103 177.2(9) . .
N101 C103 C104 N102 -1.6(12) . .
C102 N102 C105 C106 -141.4(10) . .
C104 N102 C105 C106 42.7(14) . .
N102 C105 C106 C111 -90.2(13) . .
N102 C105 C106 C107 88.2(12) . .
C111 C106 C107 C108 -0.8(16) . .
C105 C106 C107 C108 -179.3(10) . .
C106 C107 C108 C109 -0.1(16) . .
C107 C108 C109 C110 0.4(17) . .
C107 C108 C109 C112 179.7(11) . .
C108 C109 C110 C111 0.3(18) . .
C112 C109 C110 C111 -179.0(11) . .
C107 C106 C111 C110 1.5(17) . .
C105 C106 C111 C110 -180.0(11) . .
C109 C110 C111 C106 -1.3(19) . .
C113 N103 C112 C109 10(2) . .
C114 N103 C112 C109 -171.3(11) . .
C110 C109 C112 N103 88.8(16) . .
C108 C109 C112 N103 -90.5(14) . .
C114 N103 C113 N104 -0.2(13) . .
C112 N103 C113 N104 179.0(12) . .
C115 N104 C113 N103 0.5(13) . .
C116 N104 C113 N103 -178.2(10) . .
C113 N103 C114 C115 -0.1(13) . .
C112 N103 C114 C115 -179.4(12) . .
N103 C114 C115 N104 0.4(12) . .
C113 N104 C115 C114 -0.6(12) . .
C116 N104 C115 C114 178.1(9) . .
C203 N201 C202 N202 -0.8(12) . .
C201 N201 C202 N202 -179.0(11) . .
C204 N202 C202 N201 0.6(12) . .
C205 N202 C202 N201 175.2(10) . .
C202 N201 C203 C204 0.7(12) . .
C201 N201 C203 C204 178.9(10) . .
N201 C203 C204 N202 -0.3(11) . .
C202 N202 C204 C203 -0.1(12) . .
C205 N202 C204 C203 -174.8(10) . .
C202 N202 C205 C206 123.8(12) . .
C204 N202 C205 C206 -62.5(15) . .
N202 C205 C206 C207 -6.4(17) . .
N202 C205 C206 C211 170.8(10) . .
C211 C206 C207 C208 0.7(15) . .
C205 C206 C207 C208 177.9(10) . .
C206 C207 C208 C209 -0.6(15) . .
C207 C208 C209 C210 0.5(15) . .
C207 C208 C209 C212 -178.9(9) . .
C208 C209 C210 C211 -0.6(15) . .
C212 C209 C210 C211 178.8(10) . .
C209 C210 C211 C206 0.7(17) . .
C207 C206 C211 C210 -0.8(16) . .
C205 C206 C211 C210 -178.1(10) . .
C213 N203 C212 C209 -110(2) . .
C214 N203 C212 C209 71.2(15) . .
C208 C209 C212 N203 -167.8(9) . .
C210 C209 C212 N203 12.8(15) . .
C214 N203 C213 N204 6(3) . .
C212 N203 C213 N204 -172.8(15) . .
C215 N204 C213 N203 -8(3) . .
C216 N204 C213 N203 179(3) . .
C213 N203 C214 C215 -2(2) . .
C212 N203 C214 C215 177.2(12) . .
N203 C214 C215 N204 -3.1(19) . .
C213 N204 C215 C214 7(2) . .
C216 N204 C215 C214 180(3) . .
C303 N301 C302 N302 -1.0(16) . .
C301 N301 C302 N302 176.7(15) . .
N301 C302 N302 C304 0.1(15) . .
N301 C302 N302 C305 177.4(12) . .
C302 N301 C303 C304 1.5(16) . .
C301 N301 C303 C304 -176.2(16) . .
N301 C303 C304 N302 -1.4(15) . .
C302 N302 C304 C303 0.8(15) . .
C305 N302 C304 C303 -176.6(12) . .
C302 N302 C305 C306 -104.1(15) . .
C304 N302 C305 C306 72.7(17) . .
N302 C305 C306 C307 -136.6(13) . .
N302 C305 C306 C308 40.5(17) . 2_766
C308 C306 C307 C308 3(2) 2_766 .
C305 C306 C307 C308 179.8(11) . .
C306 C307 C308 C306 -3(2) . 2_766
O03W Gd1 O01W Gd1 -60.0(15) 2_666 2_666
O16W Gd1 O01W Gd1 75.7(11) 2_666 2_666
O01W Gd1 O01W Gd1 0.0 2_666 2_666
O15W Gd1 O01W Gd1 -118.1(5) . 2_666
O04W Gd1 O01W Gd1 93.1(6) . 2_666
O03W Gd1 O01W Gd1 50.2(13) . 2_666
O13A Gd1 O01W Gd1 160.2(4) . 2_666
O02W Gd1 O01W Gd1 -154.5(12) . 2_666
O16W Gd1 O01W Gd1 -47.9(8) . 2_666
O03W Gd1 O03W Gd1 0.001(2) 2_666 2_666
O16W Gd1 O03W Gd1 140(3) 2_666 2_666
O01W Gd1 O03W Gd1 52.8(12) 2_666 2_666
O15W Gd1 O03W Gd1 -69.0(19) . 2_666
O04W Gd1 O03W Gd1 135.4(15) . 2_666
O13A Gd1 O03W Gd1 -158.7(10) . 2_666
O01W Gd1 O03W Gd1 -86.0(15) . 2_666
O02W Gd1 O03W Gd1 114.0(19) . 2_666
O16W Gd1 O03W Gd1 -16.1(13) . 2_666
O03W Gd1 O16W Gd1 -136(3) 2_666 2_666
O16W Gd1 O16W Gd1 -0.003(2) 2_666 2_666
O01W Gd1 O16W Gd1 -71.1(9) 2_666 2_666
O15W Gd1 O16W Gd1 159.3(12) . 2_666
O04W Gd1 O16W Gd1 -34.7(19) . 2_666
O03W Gd1 O16W Gd1 15.3(13) . 2_666
O13A Gd1 O16W Gd1 116.6(10) . 2_666
O01W Gd1 O16W Gd1 66.1(9) . 2_666
O02W Gd1 O16W Gd1 -139.6(7) . 2_666
