#------------------------------------------------------------------------------
#$Date: 2021-05-17 10:27:12 +0300 (Mon, 17 May 2021) $
#$Revision: 265264 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/25/1562577.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_1562577
loop_
_publ_author_name
'Song, Xue-Qin'
'Wang, Li'
'Zhao, Meng-Meng'
'Wang, Xiao-Run'
'Peng, Yun-Qiao'
'Cheng, Guo-Quan'
_publ_section_title
;
 Synthesis, crystal structure and luminescence properties of lanthanide
 coordination polymers with a new semirigid bridging thenylsalicylamide
 ligand
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              183
_journal_page_last               189
_journal_paper_doi               10.1016/j.jssc.2013.07.014
_journal_volume                  205
_journal_year                    2013
_chemical_formula_sum            'C110 H112 Gd2 N12 O40 S6'
_chemical_formula_weight         2748.98
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                98.475(5)
_cell_angle_beta                 92.173(5)
_cell_angle_gamma                103.235(5)
_cell_formula_units_Z            2
_cell_length_a                   12.546(3)
_cell_length_b                   21.801(5)
_cell_length_c                   23.015(5)
_cell_measurement_reflns_used    5963
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.991
_cell_measurement_theta_min      2.413
_cell_volume                     6044(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33510
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.7404
_exptl_absorpt_correction_T_min  0.7002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.306
_refine_diff_density_min         -1.603
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1655
_refine_ls_number_reflns         20925
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0803P)²+14.2232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1771
_reflns_number_gt                14508
_reflns_number_total             20925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-205-183.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1562577
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 0.18484(3) 0.229607(16) 0.183001(15) 0.03860(12) Uani 1 1 d . . .
Gd2 Gd 0.07923(3) 0.238472(16) 0.685591(14) 0.03738(11) Uani 1 1 d . . .
N1 N -0.0190(5) 0.3066(3) 0.3117(3) 0.0609(18) Uani 1 1 d . . .
H1 H -0.0376 0.3288 0.3420 0.073 Uiso 1 1 calc R . .
N2 N 0.4729(5) 0.2882(3) 0.3092(3) 0.0555(18) Uani 1 1 d . . .
H2 H 0.5130 0.3014 0.3418 0.067 Uiso 1 1 calc R . .
N3 N -0.1035(5) 0.1344(3) 0.0608(3) 0.0545(17) Uani 1 1 d . . .
H3 H -0.1678 0.1266 0.0430 0.065 Uiso 1 1 calc R . .
N4 N 0.2680(6) 0.3521(3) 0.1422(3) 0.0589(18) Uani 1 1 d . . .
N5 N 0.3123(5) 0.1884(3) 0.0866(3) 0.0489(15) Uani 1 1 d . . .
N6 N 0.1180(6) 0.1113(3) 0.2261(3) 0.068(2) Uani 1 1 d . . .
N7 N 0.3600(5) 0.3187(3) 0.8130(3) 0.0533(17) Uani 1 1 d . . .
H7 H 0.3983 0.3411 0.8439 0.064 Uiso 1 1 calc R . .
N8 N -0.1521(5) 0.2957(3) 0.8086(2) 0.0492(16) Uani 1 1 d . . .
H8 H -0.1778 0.3084 0.8412 0.059 Uiso 1 1 calc R . .
N9 N 0.2764(5) 0.1398(3) 0.5734(3) 0.068(2) Uani 1 1 d . . .
H9 H 0.3283 0.1302 0.5534 0.082 Uiso 1 1 calc R . .
N10 N 0.0867(6) 0.3602(3) 0.6443(3) 0.0623(19) Uani 1 1 d . . .
N11 N -0.0932(5) 0.1915(3) 0.5903(3) 0.0536(17) Uani 1 1 d . . .
N12 N 0.0868(7) 0.1169(3) 0.7200(3) 0.069(2) Uani 1 1 d . . .
O1 O -0.0692(5) 0.3490(3) 0.4712(3) 0.0788(19) Uani 1 1 d . . .
O2 O -0.3941(5) 0.4745(3) 0.4372(3) 0.0781(19) Uani 1 1 d . . .
O3 O 0.1098(4) 0.2971(2) 0.2486(2) 0.0525(13) Uani 1 1 d . . .
O4 O 0.0195(4) 0.4213(2) 0.3802(2) 0.0498(13) Uani 1 1 d . . .
O5 O 0.3067(4) 0.2410(2) 0.2661(2) 0.0511(13) Uani 1 1 d . . .
O6 O 0.4873(4) 0.3216(3) 0.4246(2) 0.0573(15) Uani 1 1 d . . .
O7 O -0.6756(5) -0.0775(3) 0.0422(3) 0.0750(18) Uani 1 1 d . . .
O8 O 0.0137(4) 0.1986(2) 0.1316(2) 0.0507(13) Uani 1 1 d . . .
O9 O -0.3093(4) 0.1499(3) 0.0723(2) 0.0556(14) Uani 1 1 d . . .
O10 O 0.3218(5) 0.3288(3) 0.1771(3) 0.0660(16) Uani 1 1 d . . .
O11 O 0.1734(5) 0.3196(3) 0.1261(3) 0.0660(16) Uani 1 1 d . . .
O12 O 0.3092(7) 0.4006(3) 0.1241(4) 0.104(3) Uani 1 1 d . . .
O13 O 0.3550(4) 0.2028(3) 0.1388(3) 0.0704(17) Uani 1 1 d . . .
O14 O 0.2156(4) 0.1939(3) 0.0805(2) 0.0569(14) Uani 1 1 d . . .
O15 O 0.3616(5) 0.1716(3) 0.0455(3) 0.0796(19) Uani 1 1 d . . .
O16 O 0.1790(5) 0.1168(3) 0.1834(3) 0.0768(18) Uani 1 1 d . . .
O17 O 0.0766(5) 0.1572(3) 0.2431(3) 0.0663(16) Uani 1 1 d . . .
O18 O 0.0983(9) 0.0624(4) 0.2474(4) 0.131(3) Uani 1 1 d . . .
O19 O 0.4436(5) 0.3579(3) 0.9716(3) 0.0799(19) Uani 1 1 d . . .
O20 O 0.8749(5) 0.4655(4) 0.9425(3) 0.083(2) Uani 1 1 d . . .
O21 O 0.2142(4) 0.3073(2) 0.7501(2) 0.0517(13) Uani 1 1 d . . .
O22 O 0.4214(4) 0.4339(2) 0.8779(2) 0.0504(13) Uani 1 1 d . . .
O23 O -0.0263(4) 0.2493(3) 0.7666(2) 0.0505(13) Uani 1 1 d . . .
O24 O 0.8585(4) 0.3159(3) 0.9256(2) 0.0553(14) Uani 1 1 d . . .
O25 O 0.5403(6) -0.1033(3) 0.5450(3) 0.096(2) Uani 1 1 d . . .
O26 O 0.2249(4) 0.2121(2) 0.6368(2) 0.0538(14) Uani 1 1 d . . .
O27 O 0.4919(4) 0.1526(3) 0.5795(3) 0.0650(16) Uani 1 1 d . . .
O28 O 0.1576(5) 0.3309(3) 0.6307(3) 0.0673(16) Uani 1 1 d . . .
O29 O 0.0142(5) 0.3345(3) 0.6758(3) 0.0618(15) Uani 1 1 d . . .
O30 O 0.0848(7) 0.4108(3) 0.6285(4) 0.102(3) Uani 1 1 d . . .
O31 O 0.0079(4) 0.2032(3) 0.5824(2) 0.0565(14) Uani 1 1 d . . .
O32 O -0.1180(4) 0.2017(3) 0.6423(2) 0.0628(16) Uani 1 1 d . . .
O33 O -0.1623(5) 0.1702(3) 0.5504(3) 0.0778(19) Uani 1 1 d . . .
O34 O 0.0188(5) 0.1239(3) 0.6817(3) 0.0702(17) Uani 1 1 d . . .
O35 O 0.1483(4) 0.1682(2) 0.7468(2) 0.0548(14) Uani 1 1 d . . .
O36 O 0.0949(9) 0.0654(3) 0.7295(4) 0.139(4) Uani 1 1 d . . .
O37 O 0.6086(11) 0.0718(6) 0.7167(5) 0.161(5) Uani 1 1 d . . .
C104 C 0.4173(14) 0.0639(9) 0.6933(8) 0.175(8) Uani 1 1 d . . .
H10A H 0.3695 0.0921 0.7019 0.262 Uiso 1 1 calc R . .
H10B H 0.3995 0.0295 0.7157 0.262 Uiso 1 1 calc R . .
H10C H 0.4081 0.0468 0.6520 0.262 Uiso 1 1 calc R . .
O39 O 0.5956(16) 0.0540(8) 0.2021(7) 0.232(8) Uani 1 1 d . . .
C108 C 0.4586(16) 0.1075(9) 0.2355(8) 0.175(8) Uani 1 1 d . . .
H10D H 0.4649 0.1161 0.2777 0.263 Uiso 1 1 calc R . .
H10E H 0.4081 0.0670 0.2224 0.263 Uiso 1 1 calc R . .
H10F H 0.4321 0.1405 0.2204 0.263 Uiso 1 1 calc R . .
S1 S -0.2720(6) 0.2224(4) 0.3531(4) 0.114(3) Uani 0.857(10) 1 d P A 1
S2 S 0.7310(3) 0.3756(2) 0.29191(18) 0.0915(17) Uani 0.778(8) 1 d P B 1
S3 S -0.1863(3) -0.02564(17) 0.02018(17) 0.0686(13) Uani 0.818(8) 1 d P C 1
S4 S 0.5687(4) 0.2457(3) 0.8514(3) 0.0729(19) Uani 0.591(9) 1 d P D 1
S5 S -0.3329(3) 0.3891(2) 0.7907(2) 0.0774(14) Uani 0.845(9) 1 d P E 1
S6 S 0.0878(5) 0.0864(2) 0.4492(3) 0.096(2) Uani 0.618(8) 1 d PU F 1
C20' C -0.260(14) 0.212(9) 0.354(9) 0.11(5) Uani 0.143(10) 1 d P A 2
H20' H -0.3021 0.2404 0.3480 0.137 Uiso 0.143(10) 1 calc PR A 2
C32' C 0.697(4) 0.392(3) 0.292(2) 0.092(19) Uani 0.222(8) 1 d P B 2
H32' H 0.7216 0.3750 0.3237 0.110 Uiso 0.222(8) 1 calc PR B 2
C49' C -0.160(4) -0.025(3) 0.037(3) 0.069(18) Uani 0.182(8) 1 d P C 2
H49' H -0.2040 -0.0233 0.0044 0.082 Uiso 0.182(8) 1 calc PR C 2
C71' C 0.538(2) 0.2331(16) 0.8550(14) 0.073(9) Uani 0.409(9) 1 d P D 2
H71' H 0.5956 0.2679 0.8522 0.087 Uiso 0.409(9) 1 calc PR D 2
C83' C -0.306(7) 0.398(5) 0.783(4) 0.08(2) Uani 0.155(9) 1 d P E 2
H83' H -0.3647 0.3746 0.8006 0.093 Uiso 0.155(9) 1 calc PR E 2
C10A C 0.100(3) 0.0625(15) 0.4519(18) 0.096(11) Uani 0.382(8) 1 d P F 2
H10G H 0.0743 0.0992 0.4503 0.116 Uiso 0.382(8) 1 calc PR F 2
C1 C -0.1243(6) 0.4344(4) 0.4412(3) 0.0526(18) Uani 1 1 d U . .
C2 C -0.1526(6) 0.3773(4) 0.4630(4) 0.0568(19) Uani 1 1 d U . .
C3 C -0.2615(7) 0.3532(5) 0.4749(4) 0.062(2) Uani 1 1 d . . .
H3A H -0.2812 0.3149 0.4894 0.074 Uiso 1 1 calc R . .
C4 C -0.3394(6) 0.3868(4) 0.4651(3) 0.059(2) Uani 1 1 d . . .
C5 C -0.3117(6) 0.4434(4) 0.4451(4) 0.055(2) Uani 1 1 d . . .
C6 C -0.2039(6) 0.4684(4) 0.4340(3) 0.053(2) Uani 1 1 d . . .
H6 H -0.1847 0.5080 0.4217 0.063 Uiso 1 1 calc R . .
C7 C -0.0085(6) 0.4608(4) 0.4307(3) 0.0506(19) Uani 1 1 d . . .
H7A H 0.0012 0.5043 0.4233 0.061 Uiso 1 1 calc R . .
H7B H 0.0389 0.4611 0.4650 0.061 Uiso 1 1 calc R . .
C8 C 0.5437(6) 0.3603(4) 0.4778(3) 0.063(2) Uani 1 1 d . . .
H8A H 0.5418 0.3347 0.5090 0.076 Uiso 1 1 calc R . .
H8B H 0.5086 0.3948 0.4903 0.076 Uiso 1 1 calc R . .
C9 C -0.0864(9) 0.2967(5) 0.5030(5) 0.089(3) Uani 1 1 d . . .
H9A H -0.0947 0.3117 0.5436 0.134 Uiso 1 1 calc R . .
H9B H -0.0244 0.2777 0.5004 0.134 Uiso 1 1 calc R . .
H9C H -0.1515 0.2655 0.4865 0.134 Uiso 1 1 calc R . .
C10 C -0.3648(9) 0.5357(5) 0.4201(6) 0.108(4) Uani 1 1 d . . .
H10H H -0.3128 0.5641 0.4494 0.163 Uiso 1 1 calc R . .
H10I H -0.4292 0.5520 0.4164 0.163 Uiso 1 1 calc R . .
H10J H -0.3325 0.5324 0.3829 0.163 Uiso 1 1 calc R . .
C11 C 0.0800(6) 0.3267(4) 0.2933(3) 0.0451(18) Uani 1 1 d . . .
C12 C 0.1571(6) 0.3842(3) 0.3270(3) 0.0423(17) Uani 1 1 d . . .
C13 C 0.1291(6) 0.4290(4) 0.3714(3) 0.0469(18) Uani 1 1 d . . .
C14 C 0.2089(6) 0.4791(4) 0.4022(4) 0.058(2) Uani 1 1 d . . .
H14 H 0.1895 0.5087 0.4308 0.069 Uiso 1 1 calc R . .
C15 C 0.3172(6) 0.4849(4) 0.3904(4) 0.061(2) Uani 1 1 d . . .
H15 H 0.3713 0.5181 0.4114 0.074 Uiso 1 1 calc R . .
C16 C 0.3459(6) 0.4411(4) 0.3470(4) 0.059(2) Uani 1 1 d . . .
H16 H 0.4191 0.4445 0.3394 0.071 Uiso 1 1 calc R . .
C17 C 0.2663(6) 0.3933(4) 0.3160(3) 0.053(2) Uani 1 1 d . . .
H17 H 0.2863 0.3656 0.2860 0.063 Uiso 1 1 calc R . .
C18 C -0.0988(7) 0.2486(4) 0.2832(4) 0.067(2) Uani 1 1 d . A .
H18A H -0.0632 0.2198 0.2593 0.080 Uiso 1 1 calc R . .
H18B H -0.1553 0.2587 0.2590 0.080 Uiso 1 1 calc R . .
C19 C -0.1501(9) 0.2176(6) 0.3412(6) 0.101(4) Uani 1 1 d . . .
C20 C -0.1328(10) 0.1597(9) 0.3527(8) 0.095(6) Uani 0.857(10) 1 d P A 1
H20 H -0.0797 0.1406 0.3360 0.114 Uiso 0.857(10) 1 calc PR A 1
S1' S -0.0969(15) 0.1574(14) 0.3541(13) 0.095(11) Uani 0.143(10) 1 d P A 2
C21 C -0.2031(11) 0.1342(7) 0.3916(6) 0.133(6) Uani 1 1 d . . .
H21 H -0.1922 0.1100 0.4204 0.159 Uiso 1 1 calc R A 1
C22 C -0.2942(12) 0.1545(8) 0.3760(7) 0.141(6) Uani 1 1 d . A .
H22 H -0.3649 0.1305 0.3785 0.169 Uiso 1 1 calc R G 1
C23 C 0.5274(7) 0.2941(4) 0.2535(4) 0.065(2) Uani 1 1 d . B .
H23A H 0.4725 0.2877 0.2209 0.078 Uiso 1 1 calc R . .
H23B H 0.5693 0.2619 0.2458 0.078 Uiso 1 1 calc R . .
C24 C 0.3680(6) 0.2641(4) 0.3120(3) 0.0474(18) Uani 1 1 d . . .
C25 C 0.3211(6) 0.2653(4) 0.3709(3) 0.0465(18) Uani 1 1 d . . .
C26 C 0.3788(6) 0.2936(4) 0.4250(3) 0.0488(19) Uani 1 1 d . . .
C27 C 0.3243(7) 0.2958(4) 0.4765(3) 0.062(2) Uani 1 1 d . . .
H27 H 0.3625 0.3163 0.5122 0.075 Uiso 1 1 calc R . .
C28 C 0.2130(7) 0.2674(4) 0.4748(4) 0.065(2) Uani 1 1 d . . .
H28 H 0.1774 0.2672 0.5095 0.078 Uiso 1 1 calc R . .
C29 C 0.1560(7) 0.2399(4) 0.4225(4) 0.070(3) Uani 1 1 d . . .
H29 H 0.0809 0.2223 0.4212 0.084 Uiso 1 1 calc R . .
C30 C 0.2098(6) 0.2382(4) 0.3711(4) 0.059(2) Uani 1 1 d . . .
H30 H 0.1702 0.2183 0.3358 0.071 Uiso 1 1 calc R . .
C31 C 0.6014(7) 0.3587(5) 0.2590(3) 0.061(2) Uani 1 1 d . . .
C32 C 0.5884(10) 0.4148(7) 0.2433(5) 0.074(4) Uani 0.778(8) 1 d P B 1
H32 H 0.5210 0.4172 0.2266 0.088 Uiso 0.778(8) 1 calc PR B 1
S2' S 0.5572(9) 0.4180(7) 0.2306(5) 0.074(5) Uani 0.222(8) 1 d P B 2
C33 C 0.6748(9) 0.4678(7) 0.2520(4) 0.101(4) Uani 1 1 d . . .
H33 H 0.6766 0.5075 0.2412 0.122 Uiso 1 1 calc R B 1
C34 C 0.7579(10) 0.4495(6) 0.2802(5) 0.104(4) Uani 1 1 d . B .
H34 H 0.8256 0.4775 0.2920 0.125 Uiso 1 1 calc R H 1
C35 C -0.4586(6) 0.0638(4) 0.0259(4) 0.058(2) Uani 1 1 d . . .
C36 C -0.5472(6) 0.0249(4) 0.0477(4) 0.064(2) Uani 1 1 d . . .
H36 H -0.5799 0.0418 0.0799 0.076 Uiso 1 1 calc R . .
C37 C -0.5873(6) -0.0378(4) 0.0225(4) 0.058(2) Uani 1 1 d . . .
C38 C -0.4226(6) 0.1330(4) 0.0507(4) 0.057(2) Uani 1 1 d . . .
H38A H -0.4332 0.1581 0.0204 0.069 Uiso 1 1 calc R . .
H38B H -0.4674 0.1429 0.0826 0.069 Uiso 1 1 calc R . .
C39 C -0.7136(9) -0.0578(6) 0.0965(5) 0.099(4) Uani 1 1 d . . .
H39A H -0.6565 -0.0522 0.1272 0.149 Uiso 1 1 calc R . .
H39B H -0.7763 -0.0895 0.1039 0.149 Uiso 1 1 calc R . .
H39C H -0.7339 -0.0180 0.0959 0.149 Uiso 1 1 calc R . .
C40 C -0.0767(6) 0.1850(3) 0.1021(3) 0.0408(17) Uani 1 1 d . . .
C41 C -0.1518(6) 0.2298(3) 0.1114(3) 0.0434(17) Uani 1 1 d . . .
C42 C -0.2653(6) 0.2115(4) 0.0954(3) 0.0469(18) Uani 1 1 d . . .
C43 C -0.3262(7) 0.2577(4) 0.1059(4) 0.057(2) Uani 1 1 d . . .
H43 H -0.4015 0.2464 0.0960 0.068 Uiso 1 1 calc R . .
C44 C -0.2774(7) 0.3193(4) 0.1303(3) 0.056(2) Uani 1 1 d . . .
H44 H -0.3195 0.3493 0.1370 0.067 Uiso 1 1 calc R . .
C45 C -0.1674(7) 0.3368(4) 0.1449(3) 0.059(2) Uani 1 1 d . . .
H45 H -0.1337 0.3789 0.1603 0.071 Uiso 1 1 calc R . .
C46 C -0.1056(7) 0.2913(4) 0.1365(3) 0.0497(19) Uani 1 1 d . . .
H46 H -0.0311 0.3031 0.1484 0.060 Uiso 1 1 calc R . .
C47 C -0.0360(6) 0.0906(4) 0.0423(4) 0.060(2) Uani 1 1 d . C .
H47A H 0.0384 0.1087 0.0594 0.072 Uiso 1 1 calc R . .
H47B H -0.0341 0.0855 -0.0002 0.072 Uiso 1 1 calc R . .
C48 C -0.0762(7) 0.0272(4) 0.0596(4) 0.057(2) Uani 1 1 d . . .
C49 C -0.0387(12) -0.0019(7) 0.1029(7) 0.087(5) Uani 0.818(8) 1 d P C 1
H49 H 0.0218 0.0187 0.1289 0.104 Uiso 0.818(8) 1 calc PR C 1
S3' S -0.0108(14) 0.0096(9) 0.1169(9) 0.087(7) Uani 0.182(8) 1 d P C 2
C50 C -0.0965(9) -0.0634(5) 0.1054(5) 0.089(3) Uani 1 1 d . . .
H50 H -0.0817 -0.0885 0.1326 0.107 Uiso 1 1 calc R C 1
C51 C -0.1798(8) -0.0812(5) 0.0612(5) 0.081(3) Uani 1 1 d . C .
H51 H -0.2283 -0.1212 0.0548 0.098 Uiso 1 1 calc R I 1
C52 C 0.5763(6) 0.4401(4) 0.9431(3) 0.0471(19) Uani 1 1 d . . .
C53 C 0.5532(7) 0.3823(4) 0.9646(4) 0.057(2) Uani 1 1 d . . .
C54 C 0.6377(7) 0.3544(4) 0.9771(3) 0.060(2) Uani 1 1 d . . .
H54 H 0.6217 0.3159 0.9916 0.072 Uiso 1 1 calc R . .
C55 C 0.7437(7) 0.3815(4) 0.9687(3) 0.059(2) Uani 1 1 d . . .
C56 C 0.7672(6) 0.4394(4) 0.9485(4) 0.059(2) Uani 1 1 d . . .
C57 C 0.6834(6) 0.4682(4) 0.9357(3) 0.055(2) Uani 1 1 d . . .
H57 H 0.6999 0.5071 0.9220 0.066 Uiso 1 1 calc R . .
C58 C 0.4852(6) 0.4702(4) 0.9300(3) 0.054(2) Uani 1 1 d . . .
H58A H 0.4392 0.4712 0.9629 0.065 Uiso 1 1 calc R . .
H58B H 0.5147 0.5138 0.9239 0.065 Uiso 1 1 calc R . .
C59 C 0.8337(7) 0.3485(5) 0.9813(3) 0.064(2) Uani 1 1 d . . .
H59A H 0.8986 0.3796 0.9998 0.077 Uiso 1 1 calc R . .
H59B H 0.8096 0.3181 1.0076 0.077 Uiso 1 1 calc R . .
C60 C 0.4166(9) 0.3044(5) 1.0013(5) 0.092(3) Uani 1 1 d . . .
H60A H 0.4383 0.2689 0.9793 0.138 Uiso 1 1 calc R . .
H60B H 0.3388 0.2933 1.0049 0.138 Uiso 1 1 calc R . .
H60C H 0.4544 0.3148 1.0398 0.138 Uiso 1 1 calc R . .
C61 C 0.9015(8) 0.5282(6) 0.9313(6) 0.111(4) Uani 1 1 d . . .
H61A H 0.8671 0.5300 0.8938 0.167 Uiso 1 1 calc R . .
H61B H 0.9797 0.5424 0.9307 0.167 Uiso 1 1 calc R . .
H61C H 0.8759 0.5554 0.9616 0.167 Uiso 1 1 calc R . .
C62 C 0.2740(6) 0.3357(3) 0.7945(3) 0.0434(17) Uani 1 1 d . . .
C63 C 0.2469(6) 0.3948(3) 0.8273(3) 0.0430(17) Uani 1 1 d . . .
C64 C 0.3176(6) 0.4401(4) 0.8696(3) 0.0447(18) Uani 1 1 d . . .
C65 C 0.2829(7) 0.4918(4) 0.8978(4) 0.059(2) Uani 1 1 d . . .
H65 H 0.3310 0.5230 0.9245 0.070 Uiso 1 1 calc R . .
C66 C 0.1769(7) 0.4970(4) 0.8863(4) 0.065(3) Uani 1 1 d . . .
H66 H 0.1534 0.5310 0.9066 0.078 Uiso 1 1 calc R . .
C67 C 0.1063(7) 0.4536(4) 0.8461(4) 0.066(2) Uani 1 1 d . . .
H67 H 0.0353 0.4578 0.8383 0.079 Uiso 1 1 calc R . .
C68 C 0.1415(6) 0.4036(4) 0.8173(3) 0.053(2) Uani 1 1 d . . .
H68 H 0.0929 0.3739 0.7896 0.063 Uiso 1 1 calc R . .
C69 C 0.3953(7) 0.2618(4) 0.7830(3) 0.053(2) Uani 1 1 d . D .
H69A H 0.3337 0.2338 0.7582 0.064 Uiso 1 1 calc R . .
H69B H 0.4531 0.2757 0.7577 0.064 Uiso 1 1 calc R . .
C70 C 0.4356(7) 0.2254(5) 0.8254(4) 0.064(2) Uani 1 1 d U . .
C71 C 0.3830(16) 0.1705(12) 0.8494(10) 0.075(5) Uani 0.591(9) 1 d PU D 1
H71 H 0.3088 0.1510 0.8408 0.090 Uiso 0.591(9) 1 calc PR D 1
S4' S 0.3516(6) 0.1643(5) 0.8460(4) 0.075(3) Uani 0.409(9) 1 d P D 2
C72 C 0.4497(9) 0.1480(6) 0.8865(4) 0.084(3) Uani 1 1 d U . .
H72 H 0.4286 0.1131 0.9059 0.101 Uiso 1 1 calc R D 1
C73 C 0.5528(9) 0.1871(5) 0.8891(4) 0.078(3) Uani 1 1 d . D .
H73 H 0.6112 0.1805 0.9115 0.093 Uiso 1 1 calc R J 1
C74 C -0.0666(6) 0.2700(3) 0.8122(3) 0.0392(16) Uani 1 1 d . . .
C75 C -0.0175(6) 0.2675(3) 0.8716(3) 0.0405(17) Uani 1 1 d . . .
C76 C -0.0518(6) 0.2893(4) 0.9258(3) 0.0479(19) Uani 1 1 d . . .
C77 C 0.0022(7) 0.2853(4) 0.9788(3) 0.062(2) Uani 1 1 d . . .
H77 H -0.0222 0.3000 1.0147 0.074 Uiso 1 1 calc R . .
C78 C 0.0929(7) 0.2590(4) 0.9769(4) 0.065(2) Uani 1 1 d . . .
H78 H 0.1300 0.2563 1.0118 0.078 Uiso 1 1 calc R . .
C79 C 0.1283(7) 0.2372(4) 0.9242(3) 0.065(3) Uani 1 1 d . . .
H79 H 0.1895 0.2198 0.9233 0.078 Uiso 1 1 calc R . .
C80 C 0.0730(7) 0.2409(4) 0.8718(3) 0.054(2) Uani 1 1 d . . .
H80 H 0.0971 0.2253 0.8361 0.064 Uiso 1 1 calc R . .
C81 C -0.2058(7) 0.3040(4) 0.7548(3) 0.053(2) Uani 1 1 d . E .
H81A H -0.2758 0.2730 0.7468 0.064 Uiso 1 1 calc R . .
H81B H -0.1610 0.2965 0.7223 0.064 Uiso 1 1 calc R . .
C82 C -0.2238(7) 0.3694(4) 0.7594(3) 0.057(2) Uani 1 1 d . . .
C83 C -0.1614(11) 0.4232(8) 0.7409(6) 0.074(4) Uani 0.845(9) 1 d P E 1
H83 H -0.0971 0.4223 0.7223 0.089 Uiso 0.845(9) 1 calc PR E 1
S5' S -0.1299(16) 0.4235(12) 0.7316(9) 0.074(8) Uani 0.155(9) 1 d P E 2
C84 C -0.1989(10) 0.4783(6) 0.7512(5) 0.093(3) Uani 1 1 d . . .
H84 H -0.1666 0.5177 0.7411 0.112 Uiso 1 1 calc R E 1
C85 C -0.2939(10) 0.4631(6) 0.7797(5) 0.093(3) Uani 1 1 d . E .
H85 H -0.3336 0.4932 0.7919 0.112 Uiso 1 1 calc R K 1
C86 C 0.5399(7) 0.0629(4) 0.5282(4) 0.061(2) Uani 1 1 d . . .
C87 C 0.5617(8) 0.0119(5) 0.5528(4) 0.073(3) Uani 1 1 d . . .
H87 H 0.6031 0.0197 0.5886 0.087 Uiso 1 1 calc R . .
C88 C 0.5225(8) -0.0502(5) 0.5243(5) 0.073(3) Uani 1 1 d . . .
C89 C 0.5840(7) 0.1294(4) 0.5587(4) 0.068(2) Uani 1 1 d . . .
H89A H 0.6356 0.1302 0.5915 0.082 Uiso 1 1 calc R . .
H89B H 0.6216 0.1557 0.5317 0.082 Uiso 1 1 calc R . .
C90 C 0.6038(11) -0.0962(6) 0.5969(5) 0.107(4) Uani 1 1 d . . .
H90A H 0.6784 -0.0757 0.5916 0.161 Uiso 1 1 calc R . .
H90B H 0.6012 -0.1373 0.6077 0.161 Uiso 1 1 calc R . .
H90C H 0.5762 -0.0704 0.6274 0.161 Uiso 1 1 calc R . .
C91 C 0.2980(6) 0.1949(3) 0.6090(3) 0.0435(17) Uani 1 1 d . . .
C92 C 0.4108(6) 0.2371(4) 0.6139(3) 0.0464(18) Uani 1 1 d . . .
C93 C 0.5054(6) 0.2163(4) 0.5989(3) 0.0491(19) Uani 1 1 d . . .
C94 C 0.6076(6) 0.2598(4) 0.6072(4) 0.057(2) Uani 1 1 d . . .
H94 H 0.6709 0.2460 0.5985 0.069 Uiso 1 1 calc R . .
C95 C 0.6141(7) 0.3231(4) 0.6282(3) 0.056(2) Uani 1 1 d . . .
H95 H 0.6822 0.3520 0.6330 0.067 Uiso 1 1 calc R . .
C96 C 0.5215(7) 0.3442(4) 0.6423(3) 0.055(2) Uani 1 1 d . . .
H96 H 0.5271 0.3870 0.6571 0.067 Uiso 1 1 calc R . .
C97 C 0.4199(6) 0.3012(4) 0.6343(3) 0.0511(19) Uani 1 1 d . . .
H97 H 0.3571 0.3156 0.6428 0.061 Uiso 1 1 calc R . .
C98 C 0.1689(8) 0.0936(5) 0.5657(4) 0.080(3) Uani 1 1 d . F .
H98A H 0.1118 0.1162 0.5748 0.096 Uiso 1 1 calc R . .
H98B H 0.1676 0.0639 0.5933 0.096 Uiso 1 1 calc R . .
C99 C 0.1449(8) 0.0574(4) 0.5052(5) 0.076(2) Uani 1 1 d U . .
C100 C 0.1602(18) -0.0016(10) 0.4821(9) 0.080(6) Uani 0.618(8) 1 d PU F 1
H100 H 0.1907 -0.0256 0.5053 0.096 Uiso 0.618(8) 1 calc PR F 1
S6' S 0.1802(8) -0.0129(4) 0.4947(4) 0.080(3) Uani 0.382(8) 1 d P F 2
C101 C 0.1290(9) -0.0235(5) 0.4240(4) 0.078(3) Uani 1 1 d U . .
H101 H 0.1356 -0.0624 0.4035 0.094 Uiso 1 1 calc R F 1
C102 C 0.0865(9) 0.0205(5) 0.4004(5) 0.092(3) Uani 1 1 d U F .
H102 H 0.0596 0.0148 0.3613 0.110 Uiso 1 1 calc R L 1
C103 C 0.5304(17) 0.0988(9) 0.7087(8) 0.153(7) Uani 1 1 d . . .
O38 O 0.5519(12) 0.1582(7) 0.7139(6) 0.197(6) Uani 1 1 d . . .
C105 C 0.7062(16) 0.1164(9) 0.7440(10) 0.185(8) Uani 1 1 d . . .
H10K H 0.6982 0.1338 0.7845 0.222 Uiso 1 1 calc R . .
H10L H 0.7317 0.1507 0.7218 0.222 Uiso 1 1 calc R . .
C106 C 0.7775(16) 0.0683(10) 0.7395(10) 0.211(10) Uani 1 1 d . . .
H10M H 0.7358 0.0283 0.7480 0.316 Uiso 1 1 calc R . .
H10N H 0.8404 0.0839 0.7672 0.316 Uiso 1 1 calc R . .
H10O H 0.8012 0.0623 0.7003 0.316 Uiso 1 1 calc R . .
C107 C 0.567(3) 0.1058(13) 0.2139(11) 0.220(13) Uani 1 1 d . . .
O40 O 0.6322(14) 0.1553(7) 0.2070(6) 0.211(6) Uani 1 1 d . . .
C109 C 0.705(2) 0.0734(11) 0.1844(10) 0.223(12) Uani 1 1 d . . .
H10P H 0.7316 0.1194 0.1941 0.267 Uiso 1 1 calc R . .
H10Q H 0.7063 0.0608 0.1423 0.267 Uiso 1 1 calc R . .
C110 C 0.773(2) 0.0403(12) 0.2177(11) 0.258(13) Uani 1 1 d . . .
H11A H 0.7565 0.0451 0.2583 0.386 Uiso 1 1 calc R . .
H11B H 0.8490 0.0586 0.2147 0.386 Uiso 1 1 calc R . .
H11C H 0.7558 -0.0043 0.2014 0.386 Uiso 1 1 calc R . .
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
O8 Gd1 O3 86.76(18) . .
O8 Gd1 O5 153.98(19) . .
O3 Gd1 O5 80.92(18) . .
O8 Gd1 O16 88.4(2) . .
O3 Gd1 O16 127.9(2) . .
O5 Gd1 O16 81.4(2) . .
O8 Gd1 O14 73.41(17) . .
O3 Gd1 O14 147.25(18) . .
O5 Gd1 O14 126.88(17) . .
O16 Gd1 O14 78.3(2) . .
O8 Gd1 O10 124.58(19) . .
O3 Gd1 O10 83.05(19) . .
O5 Gd1 O10 76.71(18) . .
O16 Gd1 O10 138.4(2) . .
O14 Gd1 O10 87.1(2) . .
O8 Gd1 O17 77.06(19) . .
O3 Gd1 O17 76.5(2) . .
O5 Gd1 O17 77.81(18) . .
O16 Gd1 O17 51.9(2) . .
O14 Gd1 O17 122.1(2) . .
O10 Gd1 O17 149.4(2) . .
O8 Gd1 O11 74.54(18) . .
O3 Gd1 O11 77.1(2) . .
O5 Gd1 O11 123.97(18) . .
O16 Gd1 O11 149.5(2) . .
O14 Gd1 O11 72.7(2) . .
O10 Gd1 O11 50.07(19) . .
O17 Gd1 O11 141.9(2) . .
O8 Gd1 O13 122.01(17) . .
O3 Gd1 O13 148.52(18) . .
O5 Gd1 O13 76.86(18) . .
O16 Gd1 O13 70.4(2) . .
O14 Gd1 O13 50.12(16) . .
O10 Gd1 O13 70.4(2) . .
O17 Gd1 O13 119.4(2) . .
O11 Gd1 O13 97.3(2) . .
O21 Gd2 O26 84.60(18) . .
O21 Gd2 O23 82.17(18) . .
O26 Gd2 O23 154.72(18) . .
O21 Gd2 O34 126.44(19) . .
O26 Gd2 O34 83.4(2) . .
O23 Gd2 O34 87.3(2) . .
O21 Gd2 O29 84.44(19) . .
O26 Gd2 O29 123.26(19) . .
O23 Gd2 O29 76.76(18) . .
O34 Gd2 O29 143.2(2) . .
O21 Gd2 O31 146.13(19) . .
O26 Gd2 O31 74.98(18) . .
O23 Gd2 O31 125.91(17) . .
O34 Gd2 O31 78.24(19) . .
O29 Gd2 O31 84.62(19) . .
O21 Gd2 O35 75.49(17) . .
O26 Gd2 O35 75.57(19) . .
O23 Gd2 O35 80.29(18) . .
O34 Gd2 O35 50.95(18) . .
O29 Gd2 O35 151.28(18) . .
O31 Gd2 O35 123.20(18) . .
O21 Gd2 O32 151.05(18) . .
O26 Gd2 O32 122.80(18) . .
O23 Gd2 O32 75.39(17) . .
O34 Gd2 O32 71.0(2) . .
O29 Gd2 O32 72.9(2) . .
O31 Gd2 O32 50.57(17) . .
O35 Gd2 O32 117.50(19) . .
O21 Gd2 O28 74.70(19) . .
O26 Gd2 O28 73.4(2) . .
O23 Gd2 O28 122.96(19) . .
O34 Gd2 O28 147.3(2) . .
O29 Gd2 O28 50.03(19) . .
O31 Gd2 O28 73.71(19) . .
O35 Gd2 O28 138.43(19) . .
O32 Gd2 O28 102.46(19) . .
C11 N1 C18 123.8(7) . .
C11 N1 H1 118.1 . .
C18 N1 H1 118.1 . .
C24 N2 C23 124.4(6) . .
C24 N2 H2 117.8 . .
C23 N2 H2 117.8 . .
C40 N3 C47 126.7(6) . .
C40 N3 H3 116.7 . .
C47 N3 H3 116.7 . .
O12 N4 O11 123.7(8) . .
O12 N4 O10 121.1(8) . .
O11 N4 O10 115.1(6) . .
O15 N5 O14 122.5(6) . .
O15 N5 O13 122.5(6) . .
O14 N5 O13 115.0(6) . .
O18 N6 O17 122.3(9) . .
O18 N6 O16 120.9(9) . .
O17 N6 O16 116.7(7) . .
C62 N7 C69 122.7(6) . .
C62 N7 H7 118.6 . .
C69 N7 H7 118.6 . .
C74 N8 C81 125.5(6) . .
C74 N8 H8 117.3 . .
C81 N8 H8 117.3 . .
C91 N9 C98 124.3(7) . .
C91 N9 H9 117.9 . .
C98 N9 H9 117.9 . .
O30 N10 O28 122.7(8) . .
O30 N10 O29 121.0(8) . .
O28 N10 O29 116.3(7) . .
O33 N11 O32 121.4(7) . .
O33 N11 O31 122.2(7) . .
O32 N11 O31 116.4(6) . .
O36 N12 O34 122.8(8) . .
O36 N12 O35 122.4(8) . .
O34 N12 O35 114.8(7) . .
C2 O1 C9 118.8(7) . .
C5 O2 C10 118.0(7) . .
C11 O3 Gd1 165.3(5) . .
C13 O4 C7 116.9(5) . .
C24 O5 Gd1 162.4(5) . .
C26 O6 C8 118.5(6) . .
C37 O7 C39 118.9(8) . .
C40 O8 Gd1 176.1(5) . .
C42 O9 C38 117.5(6) . .
N4 O10 Gd1 99.2(4) . .
N4 O11 Gd1 95.6(4) . .
N5 O13 Gd1 94.8(4) . .
N5 O14 Gd1 100.2(4) . .
N6 O16 Gd1 95.3(5) . .
N6 O17 Gd1 95.1(5) . .
C53 O19 C60 117.5(7) . .
C56 O20 C61 117.0(8) . .
C62 O21 Gd2 164.5(5) . .
C64 O22 C58 117.4(5) . .
C74 O23 Gd2 164.6(5) . .
C76 O24 C59 117.6(5) 1_655 .
C88 O25 C90 119.6(9) . .
C91 O26 Gd2 176.2(5) . .
C93 O27 C89 119.2(6) . .
N10 O28 Gd2 94.6(5) . .
N10 O29 Gd2 99.1(5) . .
N11 O31 Gd2 98.4(4) . .
N11 O32 Gd2 94.7(4) . .
N12 O34 Gd2 98.9(5) . .
N12 O35 Gd2 95.0(4) . .
C103 O37 C105 112.2(16) . .
C103 C104 H10A 109.5 . .
C103 C104 H10B 109.5 . .
H10A C104 H10B 109.5 . .
C103 C104 H10C 109.5 . .
H10A C104 H10C 109.5 . .
H10B C104 H10C 109.5 . .
C107 O39 C109 103(2) . .
C107 C108 H10D 109.5 . .
C107 C108 H10E 109.5 . .
H10D C108 H10E 109.5 . .
C107 C108 H10F 109.5 . .
H10D C108 H10F 109.5 . .
H10E C108 H10F 109.5 . .
C19 S1 C22 89.7(8) . .
C34 S2 C31 93.1(6) . .
C51 S3 C48 92.3(5) . .
C73 S4 C70 92.8(5) . .
C85 S5 C82 92.5(6) . .
C102 S6 C99 92.4(6) . .
C19 C20' C22 108(10) . .
C19 C20' H20' 126.2 . .
C22 C20' H20' 126.2 . .
C34 C32' C31 122(5) . .
C34 C32' H32' 119.0 . .
C31 C32' H32' 119.0 . .
C48 C49' C51 122(4) . .
C48 C49' H49' 118.8 . .
C51 C49' H49' 118.8 . .
C70 C71' C73 118(2) . .
C70 C71' H71' 120.8 . .
C73 C71' H71' 120.8 . .
C82 C83' C85 116(6) . .
C82 C83' H83' 121.9 . .
C85 C83' H83' 121.9 . .
C99 C10A C102 128(2) . .
C99 C10A H10G 115.9 . .
C102 C10A H10G 115.9 . .
C2 C1 C6 119.3(7) . .
C2 C1 C7 119.5(7) . .
C6 C1 C7 121.0(8) . .
O1 C2 C1 115.3(7) . .
O1 C2 C3 125.0(8) . .
C1 C2 C3 119.7(8) . .
C4 C3 C2 119.6(9) . .
C4 C3 H3A 120.2 . .
C2 C3 H3A 120.2 . .
C5 C4 C3 121.0(8) . .
C5 C4 C8 120.0(8) . 1_455
C3 C4 C8 119.0(9) . 1_455
C4 C5 O2 117.5(7) . .
C4 C5 C6 120.2(8) . .
O2 C5 C6 122.3(8) . .
C5 C6 C1 120.1(8) . .
C5 C6 H6 119.9 . .
C1 C6 H6 119.9 . .
O4 C7 C1 108.3(6) . .
O4 C7 H7A 110.0 . .
C1 C7 H7A 110.0 . .
O4 C7 H7B 110.0 . .
C1 C7 H7B 110.0 . .
H7A C7 H7B 108.4 . .
O6 C8 C4 107.8(6) . 1_655
O6 C8 H8A 110.2 . .
C4 C8 H8A 110.2 1_655 .
O6 C8 H8B 110.2 . .
C4 C8 H8B 110.2 1_655 .
H8A C8 H8B 108.5 . .
O1 C9 H9A 109.5 . .
O1 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O1 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O2 C10 H10H 109.5 . .
O2 C10 H10I 109.5 . .
H10H C10 H10I 109.5 . .
O2 C10 H10J 109.5 . .
H10H C10 H10J 109.5 . .
H10I C10 H10J 109.5 . .
O3 C11 N1 120.6(7) . .
O3 C11 C12 119.7(6) . .
N1 C11 C12 119.6(7) . .
C17 C12 C13 117.0(6) . .
C17 C12 C11 117.1(6) . .
C13 C12 C11 125.8(6) . .
O4 C13 C14 122.4(7) . .
O4 C13 C12 116.7(6) . .
C14 C13 C12 120.9(7) . .
C15 C14 C13 119.6(7) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
C14 C15 C16 120.1(7) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C17 C16 C15 119.6(8) . .
C17 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
C16 C17 C12 122.8(8) . .
C16 C17 H17 118.6 . .
C12 C17 H17 118.6 . .
N1 C18 C19 101.8(7) . .
N1 C18 H18A 111.4 . .
C19 C18 H18A 111.4 . .
N1 C18 H18B 111.4 . .
C19 C18 H18B 111.4 . .
H18A C18 H18B 109.3 . .
C20 C19 C20' 101(8) . .
C20 C19 S1 110.7(10) . .
C20' C19 S1 9(8) . .
C20 C19 S1' 14.3(10) . .
C20' C19 S1' 115(8) . .
S1 C19 S1' 124.6(12) . .
C20 C19 C18 120.7(13) . .
C20' C19 C18 122(8) . .
S1 C19 C18 115.7(9) . .
S1' C19 C18 111.7(13) . .
C21 C20 C19 112.0(16) . .
C21 C20 H20 124.0 . .
C19 C20 H20 124.0 . .
C21 S1' C19 87.6(14) . .
C20 C21 C22 100.0(13) . .
C20 C21 S1' 14.6(12) . .
C22 C21 S1' 114.5(15) . .
C20 C21 H21 130.0 . .
C22 C21 H21 130.0 . .
S1' C21 H21 115.5 . .
C21 C22 C20' 108(7) . .
C21 C22 S1 116.3(11) . .
C20' C22 S1 9(6) . .
C21 C22 H22 121.9 . .
C20' C22 H22 129.6 . .
S1 C22 H22 121.9 . .
N2 C23 C31 108.9(7) . .
N2 C23 H23A 109.9 . .
C31 C23 H23A 109.9 . .
N2 C23 H23B 109.9 . .
C31 C23 H23B 109.9 . .
H23A C23 H23B 108.3 . .
O5 C24 N2 120.7(7) . .
O5 C24 C25 119.9(6) . .
N2 C24 C25 119.4(6) . .
C30 C25 C26 117.6(7) . .
C30 C25 C24 116.8(6) . .
C26 C25 C24 125.6(6) . .
O6 C26 C27 121.9(7) . .
O6 C26 C25 117.6(6) . .
C27 C26 C25 120.3(7) . .
C28 C27 C26 120.1(7) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C29 C28 C27 120.1(8) . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C28 C29 C30 119.9(8) . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C29 C30 C25 121.9(8) . .
C29 C30 H30 119.0 . .
C25 C30 H30 119.0 . .
C32 C31 C32' 89(3) . .
C32 C31 C23 133.0(9) . .
C32' C31 C23 136(3) . .
C32 C31 S2 105.4(8) . .
C32' C31 S2 20(2) . .
C23 C31 S2 121.5(7) . .
C32 C31 S2' 13.5(7) . .
C32' C31 S2' 103(3) . .
C23 C31 S2' 119.7(7) . .
S2 C31 S2' 118.7(7) . .
C31 C32 C33 120.1(11) . .
C31 C32 H32 119.9 . .
C33 C32 H32 119.9 . .
C33 S2' C31 90.5(7) . .
C34 C33 C32 105.1(12) . .
C34 C33 S2' 121.5(12) . .
C32 C33 S2' 16.7(7) . .
C34 C33 H33 127.5 . .
C32 C33 H33 127.5 . .
S2' C33 H33 110.9 . .
C33 C34 C32' 98(2) . .
C33 C34 S2 116.2(9) . .
C32' C34 S2 21(2) . .
C33 C34 H34 121.9 . .
C32' C34 H34 138.5 . .
S2 C34 H34 121.9 . .
C37 C35 C36 118.1(8) 2_455 .
C37 C35 C38 121.4(8) 2_455 .
C36 C35 C38 120.3(8) . .
C37 C36 C35 121.3(8) . .
C37 C36 H36 119.3 . .
C35 C36 H36 119.3 . .
C36 C37 O7 123.0(8) . .
C36 C37 C35 120.6(8) . 2_455
O7 C37 C35 116.4(8) . 2_455
O9 C38 C35 111.1(6) . .
O9 C38 H38A 109.4 . .
C35 C38 H38A 109.4 . .
O9 C38 H38B 109.4 . .
C35 C38 H38B 109.4 . .
H38A C38 H38B 108.0 . .
O7 C39 H39A 109.5 . .
O7 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
O7 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
O8 C40 N3 120.9(6) . .
O8 C40 C41 119.2(6) . .
N3 C40 C41 119.8(6) . .
C46 C41 C42 119.2(7) . .
C46 C41 C40 117.2(6) . .
C42 C41 C40 123.6(6) . .
O9 C42 C43 123.9(7) . .
O9 C42 C41 118.0(6) . .
C43 C42 C41 118.2(7) . .
C44 C43 C42 121.3(8) . .
C44 C43 H43 119.3 . .
C42 C43 H43 119.3 . .
C45 C44 C43 120.1(8) . .
C45 C44 H44 120.0 . .
C43 C44 H44 120.0 . .
C44 C45 C46 119.7(8) . .
C44 C45 H45 120.2 . .
C46 C45 H45 120.2 . .
C41 C46 C45 121.5(7) . .
C41 C46 H46 119.3 . .
C45 C46 H46 119.3 . .
N3 C47 C48 112.8(7) . .
N3 C47 H47A 109.0 . .
C48 C47 H47A 109.0 . .
N3 C47 H47B 109.0 . .
C48 C47 H47B 109.0 . .
H47A C47 H47B 107.8 . .
C49 C48 C49' 94(3) . .
C49 C48 C47 132.1(9) . .
C49' C48 C47 134(3) . .
C49 C48 S3' 14.0(9) . .
C49' C48 S3' 108(3) . .
C47 C48 S3' 118.2(8) . .
C49 C48 S3 108.5(8) . .
C49' C48 S3 14(3) . .
C47 C48 S3 119.4(6) . .
S3' C48 S3 122.3(8) . .
C48 C49 C50 116.0(10) . .
C48 C49 H49 122.0 . .
C50 C49 H49 122.0 . .
C48 S3' C50 88.8(8) . .
C51 C50 C49 108.8(11) . .
C51 C50 S3' 122.0(11) . .
C49 C50 S3' 13.3(10) . .
C51 C50 H50 125.6 . .
C49 C50 H50 125.6 . .
S3' C50 H50 112.3 . .
C50 C51 C49' 98(2) . .
C50 C51 S3 114.5(8) . .
C49' C51 S3 16(2) . .
C50 C51 H51 122.8 . .
C49' C51 H51 138.8 . .
S3 C51 H51 122.8 . .
C57 C52 C53 118.8(7) . .
C57 C52 C58 121.7(8) . .
C53 C52 C58 119.5(7) . .
C54 C53 O19 125.5(8) . .
C54 C53 C52 119.6(8) . .
O19 C53 C52 114.9(7) . .
C55 C54 C53 121.8(9) . .
C55 C54 H54 119.1 . .
C53 C54 H54 119.1 . .
C54 C55 C56 118.9(8) . .
C54 C55 C59 120.2(9) . .
C56 C55 C59 120.9(8) . .
O20 C56 C55 116.6(8) . .
O20 C56 C57 123.2(9) . .
C55 C56 C57 120.2(8) . .
C52 C57 C56 120.8(8) . .
C52 C57 H57 119.6 . .
C56 C57 H57 119.6 . .
O22 C58 C52 108.9(6) . .
O22 C58 H58A 109.9 . .
C52 C58 H58A 109.9 . .
O22 C58 H58B 109.9 . .
C52 C58 H58B 109.9 . .
H58A C58 H58B 108.3 . .
O24 C59 C55 107.9(6) . .
O24 C59 H59A 110.1 . .
C55 C59 H59A 110.1 . .
O24 C59 H59B 110.1 . .
C55 C59 H59B 110.1 . .
H59A C59 H59B 108.4 . .
O19 C60 H60A 109.5 . .
O19 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
O19 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O20 C61 H61A 109.5 . .
O20 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
O20 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
O21 C62 N7 123.7(7) . .
O21 C62 C63 117.8(6) . .
N7 C62 C63 118.5(6) . .
C68 C63 C64 117.0(6) . .
C68 C63 C62 117.9(6) . .
C64 C63 C62 125.0(6) . .
O22 C64 C65 122.1(6) . .
O22 C64 C63 117.8(6) . .
C65 C64 C63 120.0(7) . .
C66 C65 C64 119.8(7) . .
C66 C65 H65 120.1 . .
C64 C65 H65 120.1 . .
C67 C66 C65 121.5(8) . .
C67 C66 H66 119.3 . .
C65 C66 H66 119.3 . .
C66 C67 C68 118.6(8) . .
C66 C67 H67 120.7 . .
C68 C67 H67 120.7 . .
C67 C68 C63 123.1(7) . .
C67 C68 H68 118.5 . .
C63 C68 H68 118.5 . .
C70 C69 N7 112.5(6) . .
C70 C69 H69A 109.1 . .
N7 C69 H69A 109.1 . .
C70 C69 H69B 109.1 . .
N7 C69 H69B 109.1 . .
H69A C69 H69B 107.8 . .
C71' C70 C71 95.7(15) . .
C71' C70 C69 132.2(15) . .
C71 C70 C69 132.1(10) . .
C71' C70 S4' 107.7(14) . .
C71 C70 S4' 12.1(8) . .
C69 C70 S4' 120.1(7) . .
C71' C70 S4 12.1(14) . .
C71 C70 S4 107.5(9) . .
C69 C70 S4 120.3(7) . .
S4' C70 S4 119.6(6) . .
C72 C71 C70 115.6(15) . .
C72 C71 H71 122.2 . .
C70 C71 H71 122.2 . .
C70 S4' C72 92.8(6) . .
C73 C72 C71 106.8(13) . .
C73 C72 S4' 117.5(9) . .
C71 C72 S4' 10.8(13) . .
C73 C72 H72 126.6 . .
C71 C72 H72 126.6 . .
S4' C72 H72 115.9 . .
C72 C73 C71' 103.3(13) . .
C72 C73 S4 117.3(8) . .
C71' C73 S4 14.1(11) . .
C72 C73 H73 121.4 . .
C71' C73 H73 135.2 . .
S4 C73 H73 121.4 . .
O23 C74 N8 120.7(6) . .
O23 C74 C75 120.5(6) . .
N8 C74 C75 118.8(6) . .
C80 C75 C76 117.4(6) . .
C80 C75 C74 115.5(6) . .
C76 C75 C74 127.1(6) . .
O24 C76 C75 117.4(6) 1_455 .
O24 C76 C77 120.8(7) 1_455 .
C75 C76 C77 121.8(7) . .
C78 C77 C76 118.7(8) . .
C78 C77 H77 120.6 . .
C76 C77 H77 120.6 . .
C79 C78 C77 120.6(8) . .
C79 C78 H78 119.7 . .
C77 C78 H78 119.7 . .
C78 C79 C80 120.0(8) . .
C78 C79 H79 120.0 . .
C80 C79 H79 120.0 . .
C75 C80 C79 121.4(7) . .
C75 C80 H80 119.3 . .
C79 C80 H80 119.3 . .
N8 C81 C82 110.8(6) . .
N8 C81 H81A 109.5 . .
C82 C81 H81A 109.5 . .
N8 C81 H81B 109.5 . .
C82 C81 H81B 109.5 . .
H81A C81 H81B 108.1 . .
C83 C82 C83' 97(4) . .
C83 C82 C81 129.9(9) . .
C83' C82 C81 133(4) . .
C83 C82 S5 108.1(7) . .
C83' C82 S5 11(4) . .
C81 C82 S5 122.0(7) . .
C83 C82 S5' 13.0(10) . .
C83' C82 S5' 110(4) . .
C81 C82 S5' 116.9(9) . .
S5 C82 S5' 121.1(9) . .
C84 C83 C82 117.0(11) . .
C84 C83 H83 121.5 . .
C82 C83 H83 121.5 . .
C84 S5' C82 90.1(9) . .
C83 C84 C85 106.2(11) . .
C83 C84 S5' 13.9(12) . .
C85 C84 S5' 120.1(13) . .
C83 C84 H84 126.9 . .
C85 C84 H84 126.9 . .
S5' C84 H84 113.0 . .
C84 C85 C83' 103(3) . .
C84 C85 S5 116.2(10) . .
C83' C85 S5 13(3) . .
C84 C85 H85 121.9 . .
C83' C85 H85 134.7 . .
S5 C85 H85 121.9 . .
C88 C86 C87 118.7(9) 2_656 .
C88 C86 C89 121.2(9) 2_656 .
C87 C86 C89 120.1(9) . .
C88 C87 C86 120.6(9) . .
C88 C87 H87 119.7 . .
C86 C87 H87 119.7 . .
C86 C88 O25 114.6(9) 2_656 .
C86 C88 C87 120.7(9) 2_656 .
O25 C88 C87 124.7(10) . .
O27 C89 C86 106.8(7) . .
O27 C89 H89A 110.4 . .
C86 C89 H89A 110.4 . .
O27 C89 H89B 110.4 . .
C86 C89 H89B 110.4 . .
H89A C89 H89B 108.6 . .
O25 C90 H90A 109.5 . .
O25 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
O25 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
O26 C91 N9 120.2(7) . .
O26 C91 C92 120.5(6) . .
N9 C91 C92 119.2(6) . .
C97 C92 C93 119.2(7) . .
C97 C92 C91 116.2(7) . .
C93 C92 C91 124.6(7) . .
O27 C93 C94 123.5(7) . .
O27 C93 C92 116.7(6) . .
C94 C93 C92 119.7(7) . .
C95 C94 C93 119.7(8) . .
C95 C94 H94 120.1 . .
C93 C94 H94 120.1 . .
C94 C95 C96 121.1(7) . .
C94 C95 H95 119.5 . .
C96 C95 H95 119.5 . .
C95 C96 C97 119.4(8) . .
C95 C96 H96 120.3 . .
C97 C96 H96 120.3 . .
C92 C97 C96 120.9(8) . .
C92 C97 H97 119.6 . .
C96 C97 H97 119.6 . .
N9 C98 C99 112.5(8) . .
N9 C98 H98A 109.1 . .
C99 C98 H98A 109.1 . .
N9 C98 H98B 109.1 . .
C99 C98 H98B 109.1 . .
H98A C98 H98B 107.8 . .
C10A C99 C100 90.0(17) . .
C10A C99 C98 139.5(17) . .
C100 C99 C98 130.5(12) . .
C10A C99 S6' 105.1(15) . .
C100 C99 S6' 15.1(9) . .
C98 C99 S6' 115.4(9) . .
C10A C99 S6 17.4(14) . .
C100 C99 S6 107.3(10) . .
C98 C99 S6 122.2(8) . .
S6' C99 S6 122.3(7) . .
C101 C100 C99 117.5(14) . .
C101 C100 H100 121.2 . .
C99 C100 H100 121.2 . .
C99 S6' C101 88.2(6) . .
C100 C101 C102 109.4(12) . .
C100 C101 S6' 14.3(9) . .
C102 C101 S6' 123.7(9) . .
C100 C101 H101 125.3 . .
C102 C101 H101 125.3 . .
S6' C101 H101 111.0 . .
C10A C102 C101 94.9(16) . .
C10A C102 S6 18.5(14) . .
C101 C102 S6 113.3(9) . .
C10A C102 H102 141.7 . .
C101 C102 H102 123.3 . .
S6 C102 H102 123.3 . .
O38 C103 O37 118.5(19) . .
O38 C103 C104 118(2) . .
O37 C103 C104 123.4(18) . .
O37 C105 C106 95.3(16) . .
O37 C105 H10K 112.7 . .
C106 C105 H10K 112.7 . .
O37 C105 H10L 112.7 . .
C106 C105 H10L 112.7 . .
H10K C105 H10L 110.2 . .
C105 C106 H10M 109.5 . .
C105 C106 H10N 109.5 . .
H10M C106 H10N 109.5 . .
C105 C106 H10O 109.5 . .
H10M C106 H10O 109.5 . .
H10N C106 H10O 109.5 . .
O40 C107 O39 118(3) . .
O40 C107 C108 121(3) . .
O39 C107 C108 121(2) . .
O39 C109 C110 105.6(16) . .
O39 C109 H10P 110.6 . .
C110 C109 H10P 110.6 . .
O39 C109 H10Q 110.6 . .
C110 C109 H10Q 110.6 . .
H10P C109 H10Q 108.8 . .
C109 C110 H11A 109.5 . .
C109 C110 H11B 109.5 . .
H11A C110 H11B 109.5 . .
C109 C110 H11C 109.5 . .
H11A C110 H11C 109.5 . .
H11B C110 H11C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O8 2.318(5) .
Gd1 O3 2.326(5) .
Gd1 O5 2.350(5) .
Gd1 O16 2.444(6) .
Gd1 O14 2.446(5) .
Gd1 O10 2.459(6) .
Gd1 O17 2.460(6) .
Gd1 O11 2.542(5) .
Gd1 O13 2.549(6) .
Gd2 O21 2.306(5) .
Gd2 O26 2.319(5) .
Gd2 O23 2.341(5) .
Gd2 O34 2.425(6) .
Gd2 O29 2.451(6) .
Gd2 O31 2.452(5) .
Gd2 O35 2.498(5) .
Gd2 O32 2.535(5) .
Gd2 O28 2.561(6) .
N1 C11 1.326(9) .
N1 C18 1.468(10) .
N1 H1 0.8600 .
N2 C24 1.308(9) .
N2 C23 1.483(10) .
N2 H2 0.8600 .
N3 C40 1.315(9) .
N3 C47 1.446(9) .
N3 H3 0.8600 .
N4 O12 1.205(8) .
N4 O11 1.246(8) .
N4 O10 1.264(8) .
N5 O15 1.209(8) .
N5 O14 1.250(7) .
N5 O13 1.261(8) .
N6 O18 1.217(9) .
N6 O17 1.252(9) .
N6 O16 1.271(9) .
N7 C62 1.296(9) .
N7 C69 1.496(9) .
N7 H7 0.8600 .
N8 C74 1.323(8) .
N8 C81 1.442(9) .
N8 H8 0.8600 .
N9 C91 1.316(9) .
N9 C98 1.475(11) .
N9 H9 0.8600 .
N10 O30 1.218(9) .
N10 O28 1.233(9) .
N10 O29 1.265(8) .
N11 O33 1.200(7) .
N11 O32 1.248(8) .
N11 O31 1.260(8) .
N12 O36 1.200(9) .
N12 O34 1.252(9) .
N12 O35 1.262(8) .
O1 C2 1.351(10) .
O1 C9 1.424(11) .
O2 C5 1.380(9) .
O2 C10 1.418(12) .
O3 C11 1.249(8) .
O4 C13 1.372(8) .
O4 C7 1.446(8) .
O5 C24 1.252(8) .
O6 C26 1.359(8) .
O6 C8 1.437(8) .
O7 C37 1.377(10) .
O7 C39 1.398(11) .
O8 C40 1.251(8) .
O9 C42 1.348(9) .
O9 C38 1.435(8) .
O19 C53 1.380(10) .
O19 C60 1.420(11) .
O20 C56 1.361(10) .
O20 C61 1.397(13) .
O21 C62 1.237(8) .
O22 C64 1.349(8) .
O22 C58 1.435(8) .
O23 C74 1.251(8) .
O24 C76 1.378(8) 1_655
O24 C59 1.452(9) .
O25 C88 1.376(11) .
O25 C90 1.379(12) .
O26 C91 1.233(8) .
O27 C93 1.364(9) .
O27 C89 1.436(9) .
O37 C103 1.273(19) .
O37 C105 1.43(2) .
C104 C103 1.45(2) .
C104 H10A 0.9600 .
C104 H10B 0.9600 .
C104 H10C 0.9600 .
O39 C107 1.26(3) .
O39 C109 1.43(3) .
C108 C107 1.47(3) .
C108 H10D 0.9600 .
C108 H10E 0.9600 .
C108 H10F 0.9600 .
S1 C19 1.588(14) .
S1 C22 1.612(19) .
S2 C34 1.632(14) .
S2 C31 1.705(9) .
S3 C51 1.656(11) .
S3 C48 1.712(8) .
S4 C73 1.626(12) .
S4 C70 1.688(10) .
S5 C85 1.634(13) .
S5 C82 1.681(9) .
S6 C102 1.684(13) .
S6 C99 1.717(13) .
C20' C19 1.40(16) .
C20' C22 1.4(2) .
C20' H20' 0.9300 .
C32' C34 1.38(6) .
C32' C31 1.39(5) .
C32' H32' 0.9300 .
C49' C48 1.39(5) .
C49' C51 1.39(6) .
C49' H49' 0.9300 .
C71' C70 1.40(3) .
C71' C73 1.40(3) .
C71' H71' 0.9300 .
C83' C82 1.40(8) .
C83' C85 1.42(10) .
C83' H83' 0.9300 .
C10A C99 1.36(4) .
C10A C102 1.37(4) .
C10A H10G 0.9300 .
C1 C2 1.387(12) .
C1 C6 1.392(11) .
C1 C7 1.478(10) .
C2 C3 1.400(11) .
C3 C4 1.378(12) .
C3 H3A 0.9300 .
C4 C5 1.355(12) .
C4 C8 1.506(10) 1_455
C5 C6 1.386(11) .
C6 H6 0.9300 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C4 1.506(10) 1_655
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10H 0.9600 .
C10 H10I 0.9600 .
C10 H10J 0.9600 .
C11 C12 1.488(10) .
C12 C17 1.378(10) .
C12 C13 1.417(10) .
C13 C14 1.385(10) .
C14 C15 1.376(11) .
C14 H14 0.9300 .
C15 C16 1.394(11) .
C15 H15 0.9300 .
C16 C17 1.357(10) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.669(14) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.388(19) .
C19 S1' 1.66(3) .
C20 C21 1.366(19) .
C20 H20 0.9300 .
S1' C21 1.64(3) .
C21 C22 1.370(19) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C31 1.484(12) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.496(10) .
C25 C30 1.387(10) .
C25 C26 1.400(10) .
C26 C27 1.391(11) .
C27 C28 1.389(11) .
C27 H27 0.9300 .
C28 C29 1.359(11) .
C28 H28 0.9300 .
C29 C30 1.383(12) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.368(16) .
C31 S2' 1.718(16) .
C32 C33 1.375(17) .
C32 H32 0.9300 .
S2' C33 1.628(17) .
C33 C34 1.372(16) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 C37 1.380(12) 2_455
C35 C36 1.394(11) .
C35 C38 1.490(12) .
C36 C37 1.375(12) .
C36 H36 0.9300 .
C37 C35 1.380(12) 2_455
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 C41 1.504(9) .
C41 C46 1.365(10) .
C41 C42 1.406(10) .
C42 C43 1.399(11) .
C43 C44 1.367(11) .
C43 H43 0.9300 .
C44 C45 1.360(11) .
C44 H44 0.9300 .
C45 C46 1.388(11) .
C45 H45 0.9300 .
C46 H46 0.9300 .
C47 C48 1.477(11) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 C49 1.380(17) .
C48 S3' 1.66(2) .
C49 C50 1.381(17) .
C49 H49 0.9300 .
S3' C50 1.68(2) .
C50 C51 1.377(13) .
C50 H50 0.9300 .
C51 H51 0.9300 .
C52 C57 1.371(11) .
C52 C53 1.393(11) .
C52 C58 1.485(10) .
C53 C54 1.378(11) .
C54 C55 1.360(12) .
C54 H54 0.9300 .
C55 C56 1.381(12) .
C55 C59 1.511(11) .
C56 C57 1.386(11) .
C57 H57 0.9300 .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C62 C63 1.510(10) .
C63 C68 1.395(10) .
C63 C64 1.399(9) .
C64 C65 1.384(10) .
C65 C66 1.379(11) .
C65 H65 0.9300 .
C66 C67 1.354(11) .
C66 H66 0.9300 .
C67 C68 1.360(10) .
C67 H67 0.9300 .
C68 H68 0.9300 .
C69 C70 1.487(11) .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C70 C71 1.43(3) .
C70 S4' 1.642(15) .
C71 C72 1.39(2) .
C71 H71 0.9300 .
S4' C72 1.650(12) .
C72 C73 1.370(14) .
C72 H72 0.9300 .
C73 H73 0.9300 .
C74 C75 1.492(9) .
C75 C80 1.387(10) .
C75 C76 1.390(10) .
C76 O24 1.378(8) 1_455
C76 C77 1.397(10) .
C77 C78 1.385(11) .
C77 H77 0.9300 .
C78 C79 1.364(11) .
C78 H78 0.9300 .
C79 C80 1.391(10) .
C79 H79 0.9300 .
C80 H80 0.9300 .
C81 C82 1.483(11) .
C81 H81A 0.9700 .
C81 H81B 0.9700 .
C82 C83 1.388(17) .
C82 S5' 1.68(2) .
C83 C84 1.378(17) .
C83 H83 0.9300 .
S5' C84 1.65(2) .
C84 C85 1.380(15) .
C84 H84 0.9300 .
C85 H85 0.9300 .
C86 C88 1.371(13) 2_656
C86 C87 1.392(12) .
C86 C89 1.484(12) .
C87 C88 1.383(13) .
C87 H87 0.9300 .
C88 C86 1.371(13) 2_656
C89 H89A 0.9700 .
C89 H89B 0.9700 .
C90 H90A 0.9600 .
C90 H90B 0.9600 .
C90 H90C 0.9600 .
C91 C92 1.491(10) .
C92 C97 1.383(10) .
C92 C93 1.402(10) .
C93 C94 1.396(10) .
C94 C95 1.376(11) .
C94 H94 0.9300 .
C95 C96 1.377(11) .
C95 H95 0.9300 .
C96 C97 1.386(11) .
C96 H96 0.9300 .
C97 H97 0.9300 .
C98 C99 1.479(13) .
C98 H98A 0.9700 .
C98 H98B 0.9700 .
C99 C100 1.38(2) .
C99 S6' 1.677(12) .
C100 C101 1.36(2) .
C100 H100 0.9300 .
S6' C101 1.690(13) .
C101 C102 1.367(14) .
C101 H101 0.9300 .
C102 H102 0.9300 .
C103 O38 1.249(19) .
C105 C106 1.52(2) .
C105 H10K 0.9700 .
C105 H10L 0.9700 .
C106 H10M 0.9600 .
C106 H10N 0.9600 .
C106 H10O 0.9600 .
C107 O40 1.23(2) .
C109 C110 1.49(3) .
C109 H10P 0.9700 .
C109 H10Q 0.9700 .
C110 H11A 0.9600 .
C110 H11B 0.9600 .
C110 H11C 0.9600 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O8 Gd1 O3 C11 129.6(19) . . . .
O5 Gd1 O3 C11 -27.4(19) . . . .
O16 Gd1 O3 C11 44(2) . . . .
O14 Gd1 O3 C11 -178.4(18) . . . .
O10 Gd1 O3 C11 -105.0(19) . . . .
O17 Gd1 O3 C11 52.2(19) . . . .
O11 Gd1 O3 C11 -155.5(19) . . . .
O13 Gd1 O3 C11 -73(2) . . . .
O8 Gd1 O5 C24 -101.6(17) . . . .
O3 Gd1 O5 C24 -38.8(17) . . . .
O16 Gd1 O5 C24 -169.6(17) . . . .
O14 Gd1 O5 C24 122.1(17) . . . .
O10 Gd1 O5 C24 46.1(17) . . . .
O17 Gd1 O5 C24 -116.8(17) . . . .
O11 Gd1 O5 C24 28.8(17) . . . .
O13 Gd1 O5 C24 118.7(17) . . . .
O3 Gd1 O8 C40 86(7) . . . .
O5 Gd1 O8 C40 147(7) . . . .
O16 Gd1 O8 C40 -146(7) . . . .
O14 Gd1 O8 C40 -68(7) . . . .
O10 Gd1 O8 C40 6(8) . . . .
O17 Gd1 O8 C40 162(7) . . . .
O11 Gd1 O8 C40 8(7) . . . .
O13 Gd1 O8 C40 -81(7) . . . .
O12 N4 O10 Gd1 -175.2(7) . . . .
O11 N4 O10 Gd1 1.2(7) . . . .
O8 Gd1 O10 N4 1.6(6) . . . .
O3 Gd1 O10 N4 -79.6(5) . . . .
O5 Gd1 O10 N4 -161.9(5) . . . .
O16 Gd1 O10 N4 137.9(5) . . . .
O14 Gd1 O10 N4 69.1(5) . . . .
O17 Gd1 O10 N4 -127.6(5) . . . .
O11 Gd1 O10 N4 -0.7(4) . . . .
O13 Gd1 O10 N4 117.6(5) . . . .
O12 N4 O11 Gd1 175.1(8) . . . .
O10 N4 O11 Gd1 -1.1(7) . . . .
O8 Gd1 O11 N4 -177.4(5) . . . .
O3 Gd1 O11 N4 92.4(5) . . . .
O5 Gd1 O11 N4 22.9(5) . . . .
O16 Gd1 O11 N4 -119.2(5) . . . .
O14 Gd1 O11 N4 -100.3(5) . . . .
O10 Gd1 O11 N4 0.7(4) . . . .
O17 Gd1 O11 N4 139.4(5) . . . .
O13 Gd1 O11 N4 -56.1(5) . . . .
O15 N5 O13 Gd1 179.5(7) . . . .
O14 N5 O13 Gd1 0.7(7) . . . .
O8 Gd1 O13 N5 15.6(5) . . . .
O3 Gd1 O13 N5 -137.7(4) . . . .
O5 Gd1 O13 N5 176.1(5) . . . .
O16 Gd1 O13 N5 90.6(5) . . . .
O14 Gd1 O13 N5 -0.5(4) . . . .
O10 Gd1 O13 N5 -103.6(5) . . . .
O17 Gd1 O13 N5 108.4(5) . . . .
O11 Gd1 O13 N5 -60.7(5) . . . .
O15 N5 O14 Gd1 -179.6(7) . . . .
O13 N5 O14 Gd1 -0.8(7) . . . .
O8 Gd1 O14 N5 -165.4(5) . . . .
O3 Gd1 O14 N5 139.5(4) . . . .
O5 Gd1 O14 N5 -3.8(5) . . . .
O16 Gd1 O14 N5 -73.6(4) . . . .
O10 Gd1 O14 N5 67.2(4) . . . .
O17 Gd1 O14 N5 -102.9(4) . . . .
O11 Gd1 O14 N5 116.1(5) . . . .
O13 Gd1 O14 N5 0.5(4) . . . .
O18 N6 O16 Gd1 -173.4(8) . . . .
O17 N6 O16 Gd1 9.4(7) . . . .
O8 Gd1 O16 N6 -80.2(5) . . . .
O3 Gd1 O16 N6 4.4(6) . . . .
O5 Gd1 O16 N6 75.8(5) . . . .
O14 Gd1 O16 N6 -153.6(5) . . . .
O10 Gd1 O16 N6 134.5(5) . . . .
O17 Gd1 O16 N6 -5.4(4) . . . .
O11 Gd1 O16 N6 -135.2(5) . . . .
O13 Gd1 O16 N6 154.8(5) . . . .
O18 N6 O17 Gd1 173.5(8) . . . .
O16 N6 O17 Gd1 -9.4(7) . . . .
O8 Gd1 O17 N6 103.7(5) . . . .
O3 Gd1 O17 N6 -166.5(5) . . . .
O5 Gd1 O17 N6 -83.1(5) . . . .
O16 Gd1 O17 N6 5.5(4) . . . .
O14 Gd1 O17 N6 43.0(5) . . . .
O10 Gd1 O17 N6 -117.2(5) . . . .
O11 Gd1 O17 N6 146.3(4) . . . .
O13 Gd1 O17 N6 -15.9(5) . . . .
O26 Gd2 O21 C62 -121.8(19) . . . .
O23 Gd2 O21 C62 36.6(18) . . . .
O34 Gd2 O21 C62 -44.1(19) . . . .
O29 Gd2 O21 C62 114.0(19) . . . .
O31 Gd2 O21 C62 -174.3(17) . . . .
O35 Gd2 O21 C62 -45.3(18) . . . .
O32 Gd2 O21 C62 75.9(19) . . . .
O28 Gd2 O21 C62 164.0(19) . . . .
O21 Gd2 O23 C74 34.0(17) . . . .
O26 Gd2 O23 C74 93.1(18) . . . .
O34 Gd2 O23 C74 161.4(17) . . . .
O29 Gd2 O23 C74 -52.1(17) . . . .
O31 Gd2 O23 C74 -125.2(17) . . . .
O35 Gd2 O23 C74 110.6(17) . . . .
O32 Gd2 O23 C74 -127.5(18) . . . .
O28 Gd2 O23 C74 -32.0(18) . . . .
O21 Gd2 O26 C91 166(9) . . . .
O23 Gd2 O26 C91 107(8) . . . .
O34 Gd2 O26 C91 38(8) . . . .
O29 Gd2 O26 C91 -115(8) . . . .
O31 Gd2 O26 C91 -42(8) . . . .
O35 Gd2 O26 C91 89(9) . . . .
O32 Gd2 O26 C91 -24(9) . . . .
O28 Gd2 O26 C91 -119(9) . . . .
O30 N10 O28 Gd2 -179.7(8) . . . .
O29 N10 O28 Gd2 -0.2(7) . . . .
O21 Gd2 O28 N10 -95.5(5) . . . .
O26 Gd2 O28 N10 175.6(5) . . . .
O23 Gd2 O28 N10 -25.8(5) . . . .
O34 Gd2 O28 N10 129.0(5) . . . .
O29 Gd2 O28 N10 0.1(4) . . . .
O31 Gd2 O28 N10 96.8(5) . . . .
O35 Gd2 O28 N10 -141.1(4) . . . .
O32 Gd2 O28 N10 54.8(5) . . . .
O30 N10 O29 Gd2 179.7(7) . . . .
O28 N10 O29 Gd2 0.2(7) . . . .
O21 Gd2 O29 N10 74.6(5) . . . .
O26 Gd2 O29 N10 -5.2(5) . . . .
O23 Gd2 O29 N10 157.8(5) . . . .
O34 Gd2 O29 N10 -135.5(5) . . . .
O31 Gd2 O29 N10 -73.3(4) . . . .
O35 Gd2 O29 N10 120.0(5) . . . .
O32 Gd2 O29 N10 -123.6(5) . . . .
O28 Gd2 O29 N10 -0.1(4) . . . .
O33 N11 O31 Gd2 -177.6(7) . . . .
O32 N11 O31 Gd2 0.7(7) . . . .
O21 Gd2 O31 N11 -144.3(4) . . . .
O26 Gd2 O31 N11 160.8(5) . . . .
O23 Gd2 O31 N11 -3.3(5) . . . .
O34 Gd2 O31 N11 74.6(5) . . . .
O29 Gd2 O31 N11 -72.6(5) . . . .
O35 Gd2 O31 N11 99.8(5) . . . .
O32 Gd2 O31 N11 -0.4(4) . . . .
O28 Gd2 O31 N11 -122.5(5) . . . .
O33 N11 O32 Gd2 177.6(7) . . . .
O31 N11 O32 Gd2 -0.7(7) . . . .
O21 Gd2 O32 N11 137.7(5) . . . .
O26 Gd2 O32 N11 -21.3(5) . . . .
O23 Gd2 O32 N11 178.0(5) . . . .
O34 Gd2 O32 N11 -89.8(5) . . . .
O29 Gd2 O32 N11 97.7(5) . . . .
O31 Gd2 O32 N11 0.4(4) . . . .
O35 Gd2 O32 N11 -111.4(5) . . . .
O28 Gd2 O32 N11 56.8(5) . . . .
O36 N12 O34 Gd2 -172.7(10) . . . .
O35 N12 O34 Gd2 5.5(8) . . . .
O21 Gd2 O34 N12 -4.7(6) . . . .
O26 Gd2 O34 N12 73.5(5) . . . .
O23 Gd2 O34 N12 -82.9(5) . . . .
O29 Gd2 O34 N12 -146.5(5) . . . .
O31 Gd2 O34 N12 149.5(6) . . . .
O35 Gd2 O34 N12 -3.2(5) . . . .
O32 Gd2 O34 N12 -158.4(6) . . . .
O28 Gd2 O34 N12 118.1(5) . . . .
O36 N12 O35 Gd2 173.0(10) . . . .
O34 N12 O35 Gd2 -5.3(8) . . . .
O21 Gd2 O35 N12 -178.0(5) . . . .
O26 Gd2 O35 N12 -90.0(5) . . . .
O23 Gd2 O35 N12 97.6(5) . . . .
O34 Gd2 O35 N12 3.2(5) . . . .
O29 Gd2 O35 N12 134.9(5) . . . .
O31 Gd2 O35 N12 -29.2(5) . . . .
O32 Gd2 O35 N12 29.8(5) . . . .
O28 Gd2 O35 N12 -132.7(5) . . . .
C9 O1 C2 C1 168.9(8) . . . .
C9 O1 C2 C3 -11.1(13) . . . .
C6 C1 C2 O1 -177.1(7) . . . .
C7 C1 C2 O1 -2.1(11) . . . .
C6 C1 C2 C3 2.9(12) . . . .
C7 C1 C2 C3 177.9(7) . . . .
O1 C2 C3 C4 179.7(8) . . . .
C1 C2 C3 C4 -0.3(12) . . . .
C2 C3 C4 C5 -1.3(13) . . . .
C2 C3 C4 C8 179.8(7) . . . 1_455
C3 C4 C5 O2 -179.0(7) . . . .
C8 C4 C5 O2 -0.1(11) 1_455 . . .
C3 C4 C5 C6 0.2(12) . . . .
C8 C4 C5 C6 179.1(7) 1_455 . . .
C10 O2 C5 C4 175.9(9) . . . .
C10 O2 C5 C6 -3.3(13) . . . .
C4 C5 C6 C1 2.4(12) . . . .
O2 C5 C6 C1 -178.4(7) . . . .
C2 C1 C6 C5 -4.0(12) . . . .
C7 C1 C6 C5 -178.9(7) . . . .
C13 O4 C7 C1 -165.6(7) . . . .
C2 C1 C7 O4 71.2(9) . . . .
C6 C1 C7 O4 -113.9(8) . . . .
C26 O6 C8 C4 -178.4(7) . . . 1_655
Gd1 O3 C11 N1 -95(2) . . . .
Gd1 O3 C11 C12 84(2) . . . .
C18 N1 C11 O3 1.9(13) . . . .
C18 N1 C11 C12 -176.7(7) . . . .
O3 C11 C12 C17 -15.4(11) . . . .
N1 C11 C12 C17 163.3(8) . . . .
O3 C11 C12 C13 167.5(7) . . . .
N1 C11 C12 C13 -13.8(12) . . . .
C7 O4 C13 C14 -11.1(11) . . . .
C7 O4 C13 C12 171.3(7) . . . .
C17 C12 C13 O4 177.0(7) . . . .
C11 C12 C13 O4 -5.9(11) . . . .
C17 C12 C13 C14 -0.6(12) . . . .
C11 C12 C13 C14 176.5(8) . . . .
O4 C13 C14 C15 -178.6(8) . . . .
C12 C13 C14 C15 -1.1(13) . . . .
C13 C14 C15 C16 1.0(14) . . . .
C14 C15 C16 C17 1.0(14) . . . .
C15 C16 C17 C12 -2.8(14) . . . .
C13 C12 C17 C16 2.6(12) . . . .
C11 C12 C17 C16 -174.7(8) . . . .
C11 N1 C18 C19 138.7(9) . . . .
C22 C20' C19 C20 5(13) . . . .
C22 C20' C19 S1 -171(63) . . . .
C22 C20' C19 S1' 2(15) . . . .
C22 C20' C19 C18 143(8) . . . .
C22 S1 C19 C20 3.5(13) . . . .
C22 S1 C19 C20' 7(52) . . . .
C22 S1 C19 S1' -0.5(17) . . . .
C22 S1 C19 C18 145.5(10) . . . .
N1 C18 C19 C20 -114.4(11) . . . .
N1 C18 C19 C20' 115(10) . . . .
N1 C18 C19 S1 107.7(9) . . . .
N1 C18 C19 S1' -102.0(12) . . . .
C20' C19 C20 C21 -25(9) . . . .
S1 C19 C20 C21 -24.2(17) . . . .
S1' C19 C20 C21 142(7) . . . .
C18 C19 C20 C21 -164.0(10) . . . .
C20 C19 S1' C21 -28(6) . . . .
C20' C19 S1' C21 -14(9) . . . .
S1 C19 S1' C21 -13.0(19) . . . .
C18 C19 S1' C21 -160.1(10) . . . .
C19 C20 C21 C22 33.7(17) . . . .
C19 C20 C21 S1' -142(7) . . . .
C19 S1' C21 C20 28(6) . . . .
C19 S1' C21 C22 24.1(19) . . . .
C20 C21 C22 C20' -29(9) . . . .
S1' C21 C22 C20' -28(9) . . . .
C20 C21 C22 S1 -32.6(18) . . . .
S1' C21 C22 S1 -32(2) . . . .
C19 C20' C22 C21 15(14) . . . .
C19 C20' C22 S1 171(67) . . . .
C19 S1 C22 C21 18.2(14) . . . .
C19 S1 C22 C20' -8(56) . . . .
C24 N2 C23 C31 134.4(8) . . . .
Gd1 O5 C24 N2 -91.7(18) . . . .
Gd1 O5 C24 C25 87.5(18) . . . .
C23 N2 C24 O5 3.9(13) . . . .
C23 N2 C24 C25 -175.3(8) . . . .
O5 C24 C25 C30 1.8(11) . . . .
N2 C24 C25 C30 -179.0(8) . . . .
O5 C24 C25 C26 -175.3(8) . . . .
N2 C24 C25 C26 3.9(13) . . . .
C8 O6 C26 C27 -7.0(12) . . . .
C8 O6 C26 C25 169.4(8) . . . .
C30 C25 C26 O6 -178.4(7) . . . .
C24 C25 C26 O6 -1.3(12) . . . .
C30 C25 C26 C27 -1.9(12) . . . .
C24 C25 C26 C27 175.2(8) . . . .
O6 C26 C27 C28 179.1(8) . . . .
C25 C26 C27 C28 2.7(14) . . . .
C26 C27 C28 C29 -2.9(15) . . . .
C27 C28 C29 C30 2.3(15) . . . .
C28 C29 C30 C25 -1.6(15) . . . .
C26 C25 C30 C29 1.3(13) . . . .
C24 C25 C30 C29 -176.0(8) . . . .
C34 C32' C31 C32 -25(4) . . . .
C34 C32' C31 C23 169(2) . . . .
C34 C32' C31 S2 121(9) . . . .
C34 C32' C31 S2' -25(4) . . . .
N2 C23 C31 C32 -94.7(13) . . . .
N2 C23 C31 C32' 67(3) . . . .
N2 C23 C31 S2 83.5(8) . . . .
N2 C23 C31 S2' -97.6(9) . . . .
C34 S2 C31 C32 -2.4(9) . . . .
C34 S2 C31 C32' -38(8) . . . .
C34 S2 C31 C23 179.0(7) . . . .
C34 S2 C31 S2' 0.0(8) . . . .
C32' C31 C32 C33 15(3) . . . .
C23 C31 C32 C33 -177.5(10) . . . .
S2 C31 C32 C33 4.1(14) . . . .
S2' C31 C32 C33 -167(5) . . . .
C32 C31 S2' C33 10(3) . . . .
C32' C31 S2' C33 12(2) . . . .
C23 C31 S2' C33 -179.4(8) . . . .
S2 C31 S2' C33 -0.4(9) . . . .
C31 C32 C33 C34 -3.7(16) . . . .
C31 C32 C33 S2' 169(4) . . . .
C31 S2' C33 C34 0.9(12) . . . .
C31 S2' C33 C32 -8(3) . . . .
C32 C33 C34 C32' -10(3) . . . .
S2' C33 C34 C32' -13(3) . . . .
C32 C33 C34 S2 1.5(13) . . . .
S2' C33 C34 S2 -1.1(15) . . . .
C31 C32' C34 C33 25(4) . . . .
C31 C32' C34 S2 -125(9) . . . .
C31 S2 C34 C33 0.6(10) . . . .
C31 S2 C34 C32' 35(6) . . . .
C37 C35 C36 C37 0.9(13) 2_455 . . .
C38 C35 C36 C37 174.9(7) . . . .
C35 C36 C37 O7 -179.1(7) . . . .
C35 C36 C37 C35 -0.9(13) . . . 2_455
C39 O7 C37 C36 -12.7(13) . . . .
C39 O7 C37 C35 169.1(9) . . . 2_455
C42 O9 C38 C35 179.3(7) . . . .
C37 C35 C38 O9 -63.0(10) 2_455 . . .
C36 C35 C38 O9 123.3(8) . . . .
Gd1 O8 C40 N3 110(7) . . . .
Gd1 O8 C40 C41 -66(8) . . . .
C47 N3 C40 O8 -2.5(12) . . . .
C47 N3 C40 C41 173.2(7) . . . .
O8 C40 C41 C46 20.5(10) . . . .
N3 C40 C41 C46 -155.3(7) . . . .
O8 C40 C41 C42 -159.6(7) . . . .
N3 C40 C41 C42 24.6(11) . . . .
C38 O9 C42 C43 7.8(11) . . . .
C38 O9 C42 C41 -173.9(7) . . . .
C46 C41 C42 O9 -178.0(7) . . . .
C40 C41 C42 O9 2.1(11) . . . .
C46 C41 C42 C43 0.4(11) . . . .
C40 C41 C42 C43 -179.5(7) . . . .
O9 C42 C43 C44 179.0(7) . . . .
C41 C42 C43 C44 0.7(12) . . . .
C42 C43 C44 C45 0.1(13) . . . .
C43 C44 C45 C46 -2.1(12) . . . .
C42 C41 C46 C45 -2.3(12) . . . .
C40 C41 C46 C45 177.5(7) . . . .
C44 C45 C46 C41 3.2(12) . . . .
C40 N3 C47 C48 109.8(9) . . . .
C51 C49' C48 C49 2(5) . . . .
C51 C49' C48 C47 178(3) . . . .
C51 C49' C48 S3' 0(6) . . . .
C51 C49' C48 S3 -177(16) . . . .
N3 C47 C48 C49 -105.4(14) . . . .
N3 C47 C48 C49' 79(4) . . . .
N3 C47 C48 S3' -103.2(12) . . . .
N3 C47 C48 S3 77.6(9) . . . .
C51 S3 C48 C49 0.7(10) . . . .
C51 S3 C48 C49' 2(11) . . . .
C51 S3 C48 C47 178.3(7) . . . .
C51 S3 C48 S3' -0.9(11) . . . .
C49' C48 C49 C50 -2(3) . . . .
C47 C48 C49 C50 -178.4(10) . . . .
S3' C48 C49 C50 173(7) . . . .
S3 C48 C49 C50 -1.2(17) . . . .
C49 C48 S3' C50 -5(5) . . . .
C49' C48 S3' C50 0(3) . . . .
C47 C48 S3' C50 -177.9(8) . . . .
S3 C48 S3' C50 1.2(14) . . . .
C48 C49 C50 C51 1.1(19) . . . .
C48 C49 C50 S3' -173(7) . . . .
C48 S3' C50 C51 -1.3(16) . . . .
C48 S3' C50 C49 5(5) . . . .
C49 C50 C51 C49' 0(3) . . . .
S3' C50 C51 C49' 2(3) . . . .
C49 C50 C51 S3 -0.6(15) . . . .
S3' C50 C51 S3 1.0(16) . . . .
C48 C49' C51 C50 -1(5) . . . .
C48 C49' C51 S3 177(15) . . . .
C48 S3 C51 C50 -0.1(9) . . . .
C48 S3 C51 C49' -2(10) . . . .
C60 O19 C53 C54 9.1(13) . . . .
C60 O19 C53 C52 -170.9(8) . . . .
C57 C52 C53 C54 -1.0(11) . . . .
C58 C52 C53 C54 -179.7(7) . . . .
C57 C52 C53 O19 179.0(7) . . . .
C58 C52 C53 O19 0.2(10) . . . .
O19 C53 C54 C55 179.7(8) . . . .
C52 C53 C54 C55 -0.3(12) . . . .
C53 C54 C55 C56 1.7(12) . . . .
C53 C54 C55 C59 -178.3(7) . . . .
C61 O20 C56 C55 -170.2(9) . . . .
C61 O20 C56 C57 9.6(13) . . . .
C54 C55 C56 O20 178.1(7) . . . .
C59 C55 C56 O20 -1.9(11) . . . .
C54 C55 C56 C57 -1.7(12) . . . .
C59 C55 C56 C57 178.3(7) . . . .
C53 C52 C57 C56 1.0(11) . . . .
C58 C52 C57 C56 179.7(7) . . . .
O20 C56 C57 C52 -179.4(7) . . . .
C55 C56 C57 C52 0.4(12) . . . .
C64 O22 C58 C52 158.8(7) . . . .
C57 C52 C58 O22 109.2(8) . . . .
C53 C52 C58 O22 -72.1(9) . . . .
C76 O24 C59 C55 171.8(7) 1_655 . . .
C54 C55 C59 O24 99.5(9) . . . .
C56 C55 C59 O24 -80.5(10) . . . .
Gd2 O21 C62 N7 88(2) . . . .
Gd2 O21 C62 C63 -93.9(19) . . . .
C69 N7 C62 O21 -0.9(12) . . . .
C69 N7 C62 C63 -178.8(7) . . . .
O21 C62 C63 C68 18.4(11) . . . .
N7 C62 C63 C68 -163.6(7) . . . .
O21 C62 C63 C64 -165.0(7) . . . .
N7 C62 C63 C64 13.0(12) . . . .
C58 O22 C64 C65 19.8(11) . . . .
C58 O22 C64 C63 -165.3(7) . . . .
C68 C63 C64 O22 -177.0(7) . . . .
C62 C63 C64 O22 6.4(12) . . . .
C68 C63 C64 C65 -2.0(12) . . . .
C62 C63 C64 C65 -178.7(8) . . . .
O22 C64 C65 C66 177.8(8) . . . .
C63 C64 C65 C66 3.1(13) . . . .
C64 C65 C66 C67 -2.5(15) . . . .
C65 C66 C67 C68 0.8(15) . . . .
C66 C67 C68 C63 0.2(14) . . . .
C64 C63 C68 C67 0.4(13) . . . .
C62 C63 C68 C67 177.3(8) . . . .
C62 N7 C69 C70 -140.3(8) . . . .
C73 C71' C70 C71 5(3) . . . .
C73 C71' C70 C69 -174.9(14) . . . .
C73 C71' C70 S4' 6(3) . . . .
C73 C71' C70 S4 -164(10) . . . .
N7 C69 C70 C71' -85(2) . . . .
N7 C69 C70 C71 95.9(17) . . . .
N7 C69 C70 S4' 94.1(9) . . . .
N7 C69 C70 S4 -87.4(9) . . . .
C73 S4 C70 C71' 12(7) . . . .
C73 S4 C70 C71 0.1(12) . . . .
C73 S4 C70 C69 -177.3(7) . . . .
C73 S4 C70 S4' 1.2(8) . . . .
C71' C70 C71 C72 -2(2) . . . .
C69 C70 C71 C72 177.1(11) . . . .
S4' C70 C71 C72 -175(8) . . . .
S4 C70 C71 C72 0(2) . . . .
C71' C70 S4' C72 -3.8(17) . . . .
C71 C70 S4' C72 4(6) . . . .
C69 C70 S4' C72 177.1(7) . . . .
S4 C70 S4' C72 -1.4(9) . . . .
C70 C71 C72 C73 0(2) . . . .
C70 C71 C72 S4' 175(9) . . . .
C70 S4' C72 C73 1.1(10) . . . .
C70 S4' C72 C71 -4(7) . . . .
C71 C72 C73 C71' 3(2) . . . .
S4' C72 C73 C71' 2.0(18) . . . .
C71 C72 C73 S4 0.5(16) . . . .
S4' C72 C73 S4 -0.5(13) . . . .
C70 C71' C73 C72 -5(3) . . . .
C70 C71' C73 S4 166(9) . . . .
C70 S4 C73 C72 -0.4(9) . . . .
C70 S4 C73 C71' -10(6) . . . .
Gd2 O23 C74 N8 92.2(18) . . . .
Gd2 O23 C74 C75 -86.5(18) . . . .
C81 N8 C74 O23 -1.3(12) . . . .
C81 N8 C74 C75 177.4(7) . . . .
O23 C74 C75 C80 -0.3(11) . . . .
N8 C74 C75 C80 -179.0(7) . . . .
O23 C74 C75 C76 178.9(8) . . . .
N8 C74 C75 C76 0.2(12) . . . .
C80 C75 C76 O24 179.8(7) . . . 1_455
C74 C75 C76 O24 0.7(12) . . . 1_455
C80 C75 C76 C77 0.3(12) . . . .
C74 C75 C76 C77 -178.9(8) . . . .
O24 C76 C77 C78 -179.2(8) 1_455 . . .
C75 C76 C77 C78 0.4(13) . . . .
C76 C77 C78 C79 -0.4(15) . . . .
C77 C78 C79 C80 -0.3(15) . . . .
C76 C75 C80 C79 -1.0(12) . . . .
C74 C75 C80 C79 178.3(8) . . . .
C78 C79 C80 C75 1.0(14) . . . .
C74 N8 C81 C82 -132.9(8) . . . .
C85 C83' C82 C83 0(7) . . . .
C85 C83' C82 C81 179(3) . . . .
C85 C83' C82 S5 -178(28) . . . .
C85 C83' C82 S5' 0(8) . . . .
N8 C81 C82 C83 96.3(12) . . . .
N8 C81 C82 C83' -83(6) . . . .
N8 C81 C82 S5 -83.8(8) . . . .
N8 C81 C82 S5' 96.4(11) . . . .
C85 S5 C82 C83 -0.7(9) . . . .
C85 S5 C82 C83' 2(22) . . . .
C85 S5 C82 C81 179.4(7) . . . .
C85 S5 C82 S5' -0.8(11) . . . .
C83' C82 C83 C84 0(4) . . . .
C81 C82 C83 C84 -180.0(9) . . . .
S5 C82 C83 C84 0.1(15) . . . .
S5' C82 C83 C84 179(100) . . . .
C83 C82 S5' C84 0(5) . . . .
C83' C82 S5' C84 0(5) . . . .
C81 C82 S5' C84 -179.9(8) . . . .
S5 C82 S5' C84 0.3(14) . . . .
C82 C83 C84 C85 0.7(16) . . . .
C82 C83 C84 S5' -179(100) . . . .
C82 S5' C84 C83 0(5) . . . .
C82 S5' C84 C85 0.6(15) . . . .
C83 C84 C85 C83' -1(4) . . . .
S5' C84 C85 C83' -1(4) . . . .
C83 C84 C85 S5 -1.3(14) . . . .
S5' C84 C85 S5 -1.3(16) . . . .
C82 C83' C85 C84 1(8) . . . .
C82 C83' C85 S5 178(25) . . . .
C82 S5 C85 C84 1.2(9) . . . .
C82 S5 C85 C83' -1(19) . . . .
C88 C86 C87 C88 0.9(15) 2_656 . . .
C89 C86 C87 C88 -179.0(8) . . . .
C90 O25 C88 C86 178.7(9) . . . 2_656
C90 O25 C88 C87 -1.9(16) . . . .
C86 C87 C88 C86 -0.9(15) . . . 2_656
C86 C87 C88 O25 179.7(9) . . . .
C93 O27 C89 C86 -167.1(7) . . . .
C88 C86 C89 O27 69.3(11) 2_656 . . .
C87 C86 C89 O27 -110.9(9) . . . .
Gd2 O26 C91 N9 -6(9) . . . .
Gd2 O26 C91 C92 172(8) . . . .
C98 N9 C91 O26 -3.1(14) . . . .
C98 N9 C91 C92 178.8(8) . . . .
O26 C91 C92 C97 -19.9(11) . . . .
N9 C91 C92 C97 158.1(7) . . . .
O26 C91 C92 C93 160.6(7) . . . .
N9 C91 C92 C93 -21.4(12) . . . .
C89 O27 C93 C94 -8.9(12) . . . .
C89 O27 C93 C92 174.7(7) . . . .
C97 C92 C93 O27 179.4(7) . . . .
C91 C92 C93 O27 -1.1(11) . . . .
C97 C92 C93 C94 2.8(11) . . . .
C91 C92 C93 C94 -177.7(7) . . . .
O27 C93 C94 C95 -178.5(7) . . . .
C92 C93 C94 C95 -2.1(12) . . . .
C93 C94 C95 C96 1.2(12) . . . .
C94 C95 C96 C97 -1.0(12) . . . .
C93 C92 C97 C96 -2.7(11) . . . .
C91 C92 C97 C96 177.8(7) . . . .
C95 C96 C97 C92 1.8(12) . . . .
C91 N9 C98 C99 147.5(9) . . . .
C102 C10A C99 C100 -2(4) . . . .
C102 C10A C99 C98 179.9(18) . . . .
C102 C10A C99 S6' -1(4) . . . .
C102 C10A C99 S6 173(9) . . . .
N9 C98 C99 C10A -87(3) . . . .
N9 C98 C99 C100 95.5(18) . . . .
N9 C98 C99 S6' 93.6(11) . . . .
N9 C98 C99 S6 -84.9(11) . . . .
C102 S6 C99 C10A -4(6) . . . .
C102 S6 C99 C100 0.5(13) . . . .
C102 S6 C99 C98 -179.2(9) . . . .
C102 S6 C99 S6' 2.5(9) . . . .
C10A C99 C100 C101 1(2) . . . .
C98 C99 C100 C101 179.4(12) . . . .
S6' C99 C100 C101 -174(6) . . . .
S6 C99 C100 C101 0(2) . . . .
C10A C99 S6' C101 -0.7(18) . . . .
C100 C99 S6' C101 4(5) . . . .
C98 C99 S6' C101 178.7(8) . . . .
S6 C99 S6' C101 -2.8(9) . . . .
C99 C100 C101 C102 0(2) . . . .
C99 C100 C101 S6' 174(7) . . . .
C99 S6' C101 C100 -5(5) . . . .
C99 S6' C101 C102 2.3(12) . . . .
C99 C10A C102 C101 2(4) . . . .
C99 C10A C102 S6 -173(8) . . . .
C100 C101 C102 C10A -1(2) . . . .
S6' C101 C102 C10A -3(2) . . . .
C100 C101 C102 S6 0.7(16) . . . .
S6' C101 C102 S6 -1.1(14) . . . .
C99 S6 C102 C10A 4(5) . . . .
C99 S6 C102 C101 -0.7(10) . . . .
C105 O37 C103 O38 14(3) . . . .
C105 O37 C103 C104 -167.0(17) . . . .
C103 O37 C105 C106 -174.5(16) . . . .
C109 O39 C107 O40 1(3) . . . .
C109 O39 C107 C108 -179(2) . . . .
C107 O39 C109 C110 132(2) . . . .
