#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:09:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179469 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/66/4336690.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_4336690
loop_
_publ_author_name
'Michał J. Kobyłka'
'Katarzyna Ślepokura'
'Maria Acebrón Rodicio'
'Marta Paluch'
'Jerzy Lisowski'
_publ_contact_author_address
;
Department of Chemistry, 
University of Wroclaw, 
14 F. Joliot-Curie
50-383 Wroclaw,
Poland
;
_publ_contact_author_email       jerzy.lisowski@chem.uni.wroc.pl
_publ_contact_author_fax         '+48 71 3282348'
_publ_contact_author_name        'Jerzy Lisowski'
_publ_contact_author_phone       '+48 71 3757252'
_publ_section_title
;
 Incorporation of Trinuclear Lanthanide(III) Hydroxo Bridged Clusters in
 Macrocyclic Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12893
_journal_page_last               12903
_journal_paper_doi               10.1021/ic400508y
_journal_volume                  52
_journal_year                    2013
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C116 H206 Gd6 N20 O46'
_chemical_formula_weight         3560.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.39(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.783(4)
_cell_length_b                   20.900(4)
_cell_length_c                   21.933(4)
_cell_measurement_reflns_used    18840
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.78
_cell_measurement_theta_min      2.85
_cell_volume                     7257(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type
;
Kuma KM4 CCD kappa-geometry diffractometer with a Sapphire CCD camera
;
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31314
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    2.788
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       block
_exptl_crystal_F_000             3588
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.309
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         17583
_refine_ls_number_restraints     310
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0396
_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)+(0.0525P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                15002
_reflns_number_total             17583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400508y_si_002_6.cif
_cod_data_source_block           10
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4336690
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Gd1A Gd 0.396059(17) 0.35847(4) -0.056201(12) 0.01968(6) Uani 1 1 d . . .
Gd2A Gd 0.5000 0.50692(4) 0.0000 0.02172(9) Uani 1 2 d S . .
O1A O 0.5000 0.2799(3) 0.0000 0.0220(12) Uani 1 2 d S . .
O2A O 0.3647(3) 0.47195(19) -0.07134(19) 0.0246(9) Uani 1 1 d . . .
O3A O 0.4723(2) 0.40809(18) 0.04429(17) 0.0192(8) Uani 1 1 d . . .
H3AO H 0.4491 0.4080 0.0808 0.023 Uiso 1 1 calc R . .
N1A N 0.3351(3) 0.2517(2) -0.0972(2) 0.0235(10) Uani 1 1 d . . .
H1A H 0.3293 0.2306 -0.0615 0.028 Uiso 1 1 calc R . .
N2A N 0.2399(3) 0.3627(3) -0.1226(2) 0.0228(10) Uani 1 1 d . . .
H2A H 0.2360 0.3761 -0.1640 0.027 Uiso 1 1 calc R . .
N3A N 0.4241(3) 0.6090(2) -0.0523(2) 0.0277(12) Uani 1 1 d . . .
H3A H 0.3800 0.6153 -0.0361 0.033 Uiso 1 1 calc R . .
C1A C 0.5000 0.2142(4) 0.0000 0.0153(15) Uani 1 2 d S . .
C2A C 0.4546(4) 0.1794(3) -0.0561(3) 0.0253(12) Uani 1 1 d . . .
C3A C 0.4558(5) 0.1137(3) -0.0542(3) 0.0336(15) Uani 1 1 d . . .
H3A1 H 0.4247 0.0908 -0.0920 0.040 Uiso 1 1 calc R . .
C4A C 0.5000 0.0795(4) 0.0000 0.037(2) Uani 1 2 d S . .
C5A C 0.5000 0.0064(4) 0.0000 0.067(4) Uani 1 2 d SD . .
C6A C 0.5367(8) -0.0293(8) -0.0453(5) 0.065(5) Uiso 0.50 1 d PD . .
H6A1 H 0.5321 -0.0755 -0.0397 0.098 Uiso 0.50 1 calc PR . .
H6A2 H 0.5963 -0.0176 -0.0353 0.098 Uiso 0.50 1 calc PR . .
H6A3 H 0.5053 -0.0176 -0.0902 0.098 Uiso 0.50 1 calc PR . .
C7A C 0.4054(3) -0.0098(8) -0.0220(7) 0.074(6) Uiso 0.50 1 d PD . .
H7A1 H 0.3981 -0.0563 -0.0237 0.112 Uiso 0.50 1 calc PR . .
H7A2 H 0.3774 0.0084 -0.0650 0.112 Uiso 0.50 1 calc PR . .
H7A3 H 0.3804 0.0084 0.0087 0.112 Uiso 0.50 1 calc PR . .
C8A C 0.5392(9) -0.0232(7) 0.0672(3) 0.060(5) Uiso 0.50 1 d PD . .
H8A1 H 0.5371 -0.0699 0.0636 0.089 Uiso 0.50 1 calc PR . .
H8A2 H 0.5075 -0.0093 0.0951 0.089 Uiso 0.50 1 calc PR . .
H8A3 H 0.5981 -0.0093 0.0858 0.089 Uiso 0.50 1 calc PR . .
C9A C 0.4016(4) 0.2148(3) -0.1145(3) 0.0269(13) Uani 1 1 d . . .
H9A1 H 0.3746 0.1844 -0.1499 0.032 Uiso 1 1 calc R . .
H9A2 H 0.4372 0.2446 -0.1294 0.032 Uiso 1 1 calc R . .
C10A C 0.2495(4) 0.2506(3) -0.1468(3) 0.0252(12) Uani 1 1 d . . .
H10A H 0.2544 0.2619 -0.1897 0.030 Uiso 1 1 calc R . .
C11A C 0.2079(4) 0.1842(3) -0.1517(3) 0.0342(15) Uani 1 1 d . . .
H11A H 0.2432 0.1522 -0.1641 0.041 Uiso 1 1 calc R . .
H11B H 0.2050 0.1719 -0.1089 0.041 Uiso 1 1 calc R . .
C12A C 0.1188(5) 0.1836(4) -0.2016(4) 0.0459(19) Uani 1 1 d . . .
H12A H 0.1217 0.1922 -0.2452 0.055 Uiso 1 1 calc R . .
H12B H 0.0929 0.1409 -0.2023 0.055 Uiso 1 1 calc R . .
C13A C 0.0649(4) 0.2345(4) -0.1841(4) 0.0444(18) Uani 1 1 d . . .
H13A H 0.0573 0.2231 -0.1426 0.053 Uiso 1 1 calc R . .
H13B H 0.0084 0.2357 -0.2178 0.053 Uiso 1 1 calc R . .
C14A C 0.1059(4) 0.3006(4) -0.1783(3) 0.0399(17) Uani 1 1 d . . .
H14A H 0.0715 0.3320 -0.1641 0.048 Uiso 1 1 calc R . .
H14B H 0.1074 0.3141 -0.2211 0.048 Uiso 1 1 calc R . .
C15A C 0.1967(4) 0.2999(3) -0.1293(3) 0.0253(13) Uani 1 1 d . . .
H15A H 0.1930 0.2882 -0.0861 0.030 Uiso 1 1 calc R . .
C16A C 0.2020(4) 0.4144(3) -0.0936(3) 0.0263(13) Uani 1 1 d . . .
H16A H 0.1409 0.4062 -0.1033 0.032 Uiso 1 1 calc R . .
H16B H 0.2293 0.4147 -0.0461 0.032 Uiso 1 1 calc R . .
C17A C 0.2142(4) 0.4780(3) -0.1209(3) 0.0267(13) Uani 1 1 d . . .
C18A C 0.1440(4) 0.5094(4) -0.1608(3) 0.0346(15) Uani 1 1 d . . .
H18A H 0.0901 0.4902 -0.1689 0.041 Uiso 1 1 calc R . .
C19A C 0.1484(4) 0.5670(4) -0.1894(3) 0.0358(16) Uani 1 1 d . A .
C20A C 0.2290(4) 0.5942(4) -0.1747(3) 0.0347(14) Uani 1 1 d . . .
H20A H 0.2344 0.6351 -0.1919 0.042 Uiso 1 1 calc R . .
C21A C 0.3009(4) 0.5631(3) -0.1356(3) 0.0260(13) Uani 1 1 d . . .
C22A C 0.2953(4) 0.5043(3) -0.1086(2) 0.0182(11) Uani 1 1 d . . .
C23A C 0.0720(4) 0.5992(3) -0.2375(3) 0.055(2) Uani 1 1 d D . .
C24A C 0.0052(6) 0.6166(5) -0.2070(5) 0.048(4) Uiso 0.595(14) 1 d PD A 1
H24A H -0.0426 0.6375 -0.2393 0.072 Uiso 0.595(14) 1 calc PR A 1
H24B H 0.0298 0.6458 -0.1706 0.072 Uiso 0.595(14) 1 calc PR A 1
H24C H -0.0143 0.5777 -0.1915 0.072 Uiso 0.595(14) 1 calc PR A 1
C25A C 0.0922(8) 0.6606(4) -0.2677(6) 0.060(4) Uiso 0.595(14) 1 d PD A 1
H25A H 0.0400 0.6783 -0.2979 0.090 Uiso 0.595(14) 1 calc PR A 1
H25B H 0.1316 0.6507 -0.2908 0.090 Uiso 0.595(14) 1 calc PR A 1
H25C H 0.1180 0.6918 -0.2335 0.090 Uiso 0.595(14) 1 calc PR A 1
C26A C 0.0300(9) 0.5535(6) -0.2935(5) 0.083(6) Uiso 0.595(14) 1 d PD A 1
H26A H -0.0190 0.5745 -0.3245 0.124 Uiso 0.595(14) 1 calc PR A 1
H26B H 0.0115 0.5148 -0.2767 0.124 Uiso 0.595(14) 1 calc PR A 1
H26C H 0.0706 0.5418 -0.3151 0.124 Uiso 0.595(14) 1 calc PR A 1
C24Q C 0.0609(17) 0.6594(7) -0.2013(10) 0.125(14) Uiso 0.405(14) 1 d PD A 2
H24D H 0.0123 0.6839 -0.2286 0.187 Uiso 0.405(14) 1 calc PR A 2
H24E H 0.1119 0.6857 -0.1911 0.187 Uiso 0.405(14) 1 calc PR A 2
H24F H 0.0513 0.6470 -0.1612 0.187 Uiso 0.405(14) 1 calc PR A 2
C25Q C 0.0734(13) 0.6209(10) -0.3036(5) 0.065(7) Uiso 0.405(14) 1 d PD A 2
H25D H 0.0186 0.6398 -0.3282 0.097 Uiso 0.405(14) 1 calc PR A 2
H25E H 0.0844 0.5840 -0.3272 0.097 Uiso 0.405(14) 1 calc PR A 2
H25F H 0.1180 0.6529 -0.2979 0.097 Uiso 0.405(14) 1 calc PR A 2
C26Q C -0.0080(11) 0.5591(11) -0.2493(10) 0.107(12) Uiso 0.405(14) 1 d PD A 2
H26D H -0.0561 0.5811 -0.2803 0.161 Uiso 0.405(14) 1 calc PR A 2
H26E H -0.0189 0.5532 -0.2085 0.161 Uiso 0.405(14) 1 calc PR A 2
H26F H -0.0003 0.5173 -0.2668 0.161 Uiso 0.405(14) 1 calc PR A 2
C27A C 0.3848(4) 0.5954(3) -0.1226(3) 0.0340(14) Uani 1 1 d . . .
H27A H 0.4226 0.5675 -0.1371 0.041 Uiso 1 1 calc R . .
H27B H 0.3770 0.6359 -0.1472 0.041 Uiso 1 1 calc R . .
C28A C 0.4776(4) 0.6670(3) -0.0364(3) 0.0335(15) Uani 1 1 d . . .
H28A H 0.5214 0.6635 -0.0580 0.040 Uiso 1 1 calc R . .
C29A C 0.4281(6) 0.7286(3) -0.0592(4) 0.051(2) Uani 1 1 d . . .
H29A H 0.4065 0.7290 -0.1070 0.061 Uiso 1 1 calc R . .
H29B H 0.3788 0.7290 -0.0440 0.061 Uiso 1 1 calc R . .
C30A C 0.4797(6) 0.7890(3) -0.0355(4) 0.058(2) Uani 1 1 d . . .
H30A H 0.5237 0.7924 -0.0562 0.069 Uiso 1 1 calc R . .
H30B H 0.4423 0.8268 -0.0484 0.069 Uiso 1 1 calc R . .
N4A N 0.3146(4) 0.3271(2) 0.0676(2) 0.071(3) Uani 1 1 d D . .
O4A O 0.3243(3) 0.3186(2) 0.01441(17) 0.0355(11) Uani 1 1 d D B .
O5A O 0.2898(8) 0.2824(3) 0.0940(4) 0.066(4) Uiso 0.64(2) 1 d PD B 1
O6A O 0.3324(10) 0.3797(3) 0.0951(4) 0.072(4) Uiso 0.64(2) 1 d PD B 1
O5Q O 0.2506(7) 0.3057(8) 0.0771(5) 0.048(5) Uiso 0.36(2) 1 d PD B 2
O6Q O 0.3646(8) 0.3616(8) 0.1089(4) 0.040(4) Uiso 0.36(2) 1 d PD B 2
O1WA O 0.4010(3) 0.3629(2) -0.16485(18) 0.0282(9) Uani 1 1 d . . .
O1MA O 0.5741(3) 0.5376(2) -0.0741(2) 0.0307(10) Uani 1 1 d D . .
H1MA H 0.5491 0.5161 -0.1073 0.037 Uiso 1 1 calc R . .
C1MA C 0.6624(4) 0.5340(5) -0.0612(5) 0.070(3) Uani 1 1 d D . .
H1M1 H 0.6919 0.5540 -0.0194 0.105 Uiso 1 1 calc R . .
H1M2 H 0.6771 0.5565 -0.0953 0.105 Uiso 1 1 calc R . .
H1M3 H 0.6795 0.4891 -0.0601 0.105 Uiso 1 1 calc R . .
Gd1B Gd 0.061999(18) 0.09724(4) 0.448242(13) 0.02271(7) Uani 1 1 d . . .
Gd2B Gd 0.0000 0.24470(4) 0.5000 0.02527(10) Uani 1 2 d S . .
O1B O 0.0000 0.0205(3) 0.5000 0.0320(14) Uani 1 2 d S . .
O2B O 0.0811(3) 0.2094(2) 0.4337(2) 0.0281(9) Uani 1 1 d . . .
O3B O 0.0629(3) 0.14719(19) 0.54726(19) 0.0239(9) Uani 1 1 d . . .
H3BO H 0.1154 0.1473 0.5860 0.029 Uiso 1 1 calc R . .
N1B N 0.1172(4) -0.0099(3) 0.4259(3) 0.0309(12) Uani 1 1 d . . .
H1B H 0.0721 -0.0320 0.3975 0.037 Uiso 1 1 calc R . .
N2B N 0.1395(3) 0.1042(2) 0.3688(2) 0.0257(10) Uani 1 1 d . . .
H2B H 0.1917 0.1225 0.3907 0.031 Uiso 1 1 calc R . .
N3B N 0.0601(4) 0.3458(2) 0.4697(3) 0.0367(14) Uani 1 1 d . . .
H3B H 0.0330 0.3513 0.4256 0.044 Uiso 1 1 calc R . .
C1B C 0.0000 -0.0452(4) 0.5000 0.032(2) Uani 1 2 d S . .
C2B C 0.0700(6) -0.0794(3) 0.4965(4) 0.0435(19) Uani 1 1 d . . .
C3B C 0.0669(7) -0.1461(4) 0.4959(4) 0.068(3) Uani 1 1 d . . .
H3B1 H 0.1144 -0.1687 0.4924 0.082 Uiso 1 1 calc R . .
C4B C 0.0000 -0.1812(5) 0.5000 0.077(3) Uani 1 2 d SU . .
C5B C 0.0000 -0.2530(6) 0.5000 0.092(3) Uani 1 2 d SDU . .
C6B C -0.0288(12) -0.2801(9) 0.5541(6) 0.076(5) Uiso 0.50 1 d PDU . .
H6B1 H -0.0279 -0.3270 0.5526 0.114 Uiso 0.50 1 calc PR . .
H6B2 H -0.0863 -0.2654 0.5482 0.114 Uiso 0.50 1 calc PR . .
H6B3 H 0.0094 -0.2653 0.5960 0.114 Uiso 0.50 1 calc PR . .
C7B C -0.0671(11) -0.2723(11) 0.4361(5) 0.110(7) Uiso 0.50 1 d PDU . .
H7B1 H -0.0703 -0.3190 0.4329 0.165 Uiso 0.50 1 calc PR . .
H7B2 H -0.0519 -0.2549 0.3999 0.165 Uiso 0.50 1 calc PR . .
H7B3 H -0.1221 -0.2552 0.4346 0.165 Uiso 0.50 1 calc PR . .
C8B C 0.0810(9) -0.2883(13) 0.5032(11) 0.142(8) Uiso 0.50 1 d PDU . .
H8B1 H 0.0710 -0.3346 0.5019 0.213 Uiso 0.50 1 calc PR . .
H8B2 H 0.1259 -0.2773 0.5436 0.213 Uiso 0.50 1 calc PR . .
H8B3 H 0.0982 -0.2758 0.4664 0.213 Uiso 0.50 1 calc PR . .
C9B C 0.1453(5) -0.0464(3) 0.4896(4) 0.0389(18) Uani 1 1 d . . .
H9B1 H 0.1892 -0.0781 0.4899 0.047 Uiso 1 1 calc R . .
H9B2 H 0.1694 -0.0164 0.5261 0.047 Uiso 1 1 calc R . .
C10B C 0.1841(4) -0.0057(3) 0.3960(3) 0.0283(13) Uani 1 1 d . . .
H10B H 0.2373 0.0097 0.4294 0.034 Uiso 1 1 calc R . .
C11B C 0.2021(4) -0.0710(3) 0.3698(3) 0.0331(15) Uani 1 1 d . . .
H11C H 0.2233 -0.1016 0.4061 0.040 Uiso 1 1 calc R . .
H11D H 0.1491 -0.0885 0.3391 0.040 Uiso 1 1 calc R . .
C12B C 0.2684(5) -0.0633(3) 0.3352(3) 0.0363(16) Uani 1 1 d . . .
H12C H 0.3230 -0.0498 0.3670 0.044 Uiso 1 1 calc R . .
H12D H 0.2771 -0.1050 0.3170 0.044 Uiso 1 1 calc R . .
C13B C 0.2401(5) -0.0142(3) 0.2815(3) 0.0356(15) Uani 1 1 d . . .
H13C H 0.1880 -0.0292 0.2478 0.043 Uiso 1 1 calc R . .
H13D H 0.2844 -0.0088 0.2613 0.043 Uiso 1 1 calc R . .
C14B C 0.2235(4) 0.0494(3) 0.3083(3) 0.0324(14) Uani 1 1 d . . .
H14C H 0.2037 0.0808 0.2726 0.039 Uiso 1 1 calc R . .
H14D H 0.2769 0.0657 0.3396 0.039 Uiso 1 1 calc R . .
C15B C 0.1570(4) 0.0433(3) 0.3421(3) 0.0275(13) Uani 1 1 d . . .
H15B H 0.1032 0.0281 0.3095 0.033 Uiso 1 1 calc R . .
C16B C 0.0927(4) 0.1517(3) 0.3192(3) 0.0284(13) Uani 1 1 d . . .
H16C H 0.0317 0.1498 0.3134 0.034 Uiso 1 1 calc R . .
H16D H 0.0999 0.1415 0.2772 0.034 Uiso 1 1 calc R . .
C17B C 0.1260(4) 0.2174(3) 0.3404(3) 0.0280(13) Uani 1 1 d . . .
C18B C 0.1664(4) 0.2525(3) 0.3043(3) 0.0355(15) Uani 1 1 d . . .
H18B H 0.1698 0.2342 0.2656 0.043 Uiso 1 1 calc R . .
C19B C 0.2007(5) 0.3112(4) 0.3220(3) 0.0462(19) Uani 1 1 d . C .
C20B C 0.1959(6) 0.3363(4) 0.3808(4) 0.053(2) Uani 1 1 d . . .
H20B H 0.2194 0.3772 0.3950 0.064 Uiso 1 1 calc R . .
C21B C 0.1574(5) 0.3023(3) 0.4183(3) 0.0342(15) Uani 1 1 d . . .
C22B C 0.1206(4) 0.2424(3) 0.3976(3) 0.0238(12) Uani 1 1 d . . .
C23B C 0.2412(5) 0.3492(3) 0.2806(3) 0.076(3) Uani 1 1 d D . .
C24B C 0.2889(8) 0.4099(5) 0.3109(6) 0.084(5) Uiso 0.722(17) 1 d PD C 1
H24G H 0.3332 0.3991 0.3516 0.126 Uiso 0.722(17) 1 calc PR C 1
H24H H 0.2495 0.4405 0.3193 0.126 Uiso 0.722(17) 1 calc PR C 1
H24I H 0.3146 0.4291 0.2811 0.126 Uiso 0.722(17) 1 calc PR C 1
C25B C 0.1728(7) 0.3694(7) 0.2179(5) 0.093(6) Uiso 0.722(17) 1 d PD C 1
H25G H 0.1416 0.3315 0.1964 0.140 Uiso 0.722(17) 1 calc PR C 1
H25H H 0.1992 0.3902 0.1894 0.140 Uiso 0.722(17) 1 calc PR C 1
H25I H 0.1339 0.3993 0.2278 0.140 Uiso 0.722(17) 1 calc PR C 1
C26B C 0.3036(8) 0.3071(6) 0.2614(7) 0.102(6) Uiso 0.722(17) 1 d PD C 1
H26G H 0.2757 0.2671 0.2425 0.153 Uiso 0.722(17) 1 calc PR C 1
H26H H 0.3523 0.2974 0.2999 0.153 Uiso 0.722(17) 1 calc PR C 1
H26I H 0.3228 0.3298 0.2297 0.153 Uiso 0.722(17) 1 calc PR C 1
C24E C 0.3304(9) 0.3735(15) 0.3171(13) 0.083(13) Uiso 0.278(17) 1 d PD C 2
H24J H 0.3304 0.3963 0.3561 0.124 Uiso 0.278(17) 1 calc PR C 2
H24K H 0.3486 0.4025 0.2892 0.124 Uiso 0.278(17) 1 calc PR C 2
H24L H 0.3693 0.3371 0.3292 0.124 Uiso 0.278(17) 1 calc PR C 2
C25E C 0.1845(19) 0.4083(10) 0.2612(14) 0.116(19) Uiso 0.278(17) 1 d PD C 2
H25J H 0.1752 0.4263 0.2996 0.173 Uiso 0.278(17) 1 calc PR C 2
H25K H 0.1301 0.3960 0.2296 0.173 Uiso 0.278(17) 1 calc PR C 2
H25L H 0.2118 0.4403 0.2422 0.173 Uiso 0.278(17) 1 calc PR C 2
C26E C 0.2440(17) 0.3186(13) 0.2181(8) 0.055(9) Uiso 0.278(17) 1 d PD C 2
H26J H 0.1898 0.2979 0.1957 0.082 Uiso 0.278(17) 1 calc PR C 2
H26K H 0.2892 0.2866 0.2283 0.082 Uiso 0.278(17) 1 calc PR C 2
H26L H 0.2549 0.3517 0.1902 0.082 Uiso 0.278(17) 1 calc PR C 2
C27B C 0.1499(5) 0.3331(3) 0.4781(3) 0.0407(18) Uani 1 1 d . . .
H27C H 0.1744 0.3046 0.5157 0.049 Uiso 1 1 calc R . .
H27D H 0.1819 0.3738 0.4866 0.049 Uiso 1 1 calc R . .
C28B C 0.0472(5) 0.4044(3) 0.5003(3) 0.046(2) Uani 1 1 d . . .
H28B H 0.0853 0.4037 0.5463 0.056 Uiso 1 1 calc R . .
C29B C 0.0647(7) 0.4661(3) 0.4687(4) 0.067(3) Uani 1 1 d . . .
H29C H 0.1249 0.4666 0.4717 0.080 Uiso 1 1 calc R . .
H29D H 0.0302 0.4658 0.4223 0.080 Uiso 1 1 calc R . .
C30B C 0.0456(7) 0.5269(3) 0.4995(6) 0.092(4) Uani 1 1 d . . .
H30C H 0.0540 0.5645 0.4749 0.110 Uiso 1 1 calc R . .
H30D H 0.0853 0.5305 0.5443 0.110 Uiso 1 1 calc R . .
N4B N 0.2755(2) 0.1118(4) 0.52942(18) 0.068(3) Uani 1 1 d D . .
O4B O 0.2014(2) 0.0959(3) 0.5215(2) 0.0463(12) Uani 1 1 d D D .
O5B O 0.2917(4) 0.1444(7) 0.4876(5) 0.077(5) Uiso 0.60(2) 1 d PD D 1
O6B O 0.3323(3) 0.0983(8) 0.5808(4) 0.077(4) Uiso 0.60(2) 1 d PD D 1
O5E O 0.3025(5) 0.1101(8) 0.4831(3) 0.043(5) Uiso 0.40(2) 1 d PD D 2
O6E O 0.3241(5) 0.1249(9) 0.5845(3) 0.047(5) Uiso 0.40(2) 1 d PD D 2
N5B N 0.1623(3) 0.2650(3) 0.63814(19) 0.0469(17) Uani 1 1 d D . .
O7B O 0.0933(3) 0.2843(2) 0.6011(2) 0.0458(13) Uani 1 1 d D . .
O8B O 0.2072(4) 0.2317(3) 0.6155(3) 0.072(2) Uani 1 1 d D . .
O9B O 0.1898(4) 0.2815(3) 0.6957(2) 0.0614(17) Uani 1 1 d D . .
O1WB O -0.0477(3) 0.0610(2) 0.3522(2) 0.0302(10) Uani 1 1 d . . .
N6 N 0.5228(4) 0.4701(3) -0.2258(3) 0.0341(13) Uani 1 1 d . . .
O10 O 0.5008(4) 0.4303(3) -0.2704(2) 0.0497(14) Uani 1 1 d . . .
O11 O 0.5005(3) 0.4620(3) -0.1765(2) 0.0430(12) Uani 1 1 d . . .
O12 O 0.5615(4) 0.5188(3) -0.2297(2) 0.0472(13) Uani 1 1 d . . .
O2M O 0.3662(4) 0.2791(3) 0.7365(2) 0.0535(15) Uani 1 1 d D . .
H2M H 0.3140 0.2812 0.7168 0.080 Uiso 1 1 calc R . .
C2M C 0.4095(6) 0.2738(5) 0.6913(4) 0.063(2) Uani 1 1 d D . .
H2M1 H 0.3863 0.3047 0.6564 0.094 Uiso 1 1 calc R . .
H2M2 H 0.4025 0.2304 0.6734 0.094 Uiso 1 1 calc R . .
H2M3 H 0.4697 0.2825 0.7129 0.094 Uiso 1 1 calc R . .
O3M O -0.2082(3) 0.0754(3) 0.3470(2) 0.0619(17) Uani 1 1 d D . .
H3M H -0.2279 0.0871 0.3758 0.093 Uiso 1 1 calc R . .
C3M C -0.2644(6) 0.0935(6) 0.2856(3) 0.075(3) Uani 1 1 d D . .
H3M1 H -0.2804 0.1385 0.2868 0.113 Uiso 1 1 calc R . .
H3M2 H -0.3151 0.0667 0.2745 0.113 Uiso 1 1 calc R . .
H3M3 H -0.2367 0.0879 0.2531 0.113 Uiso 1 1 calc R . .
O4M O 0.2370(4) 0.1734(3) 0.0160(3) 0.0749(19) Uani 1 1 d D . .
H4M H 0.2477 0.2127 0.0173 0.112 Uiso 1 1 calc R . .
C4M C 0.3130(6) 0.1383(7) 0.0297(6) 0.103(5) Uani 1 1 d D . .
H4M1 H 0.3611 0.1666 0.0499 0.155 Uiso 1 1 calc R . .
H4M2 H 0.3174 0.1209 -0.0106 0.155 Uiso 1 1 calc R . .
H4M3 H 0.3131 0.1031 0.0592 0.155 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'
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
O3A Gd1A O3A 60.96(16) 2_655 .
O3A Gd1A O4A 136.64(13) 2_655 .
O3A Gd1A O4A 77.63(13) . .
O3A Gd1A O1WA 75.89(13) 2_655 .
O3A Gd1A O1WA 135.33(14) . .
O4A Gd1A O1WA 146.92(14) . .
O3A Gd1A O1A 75.69(12) 2_655 .
O3A Gd1A O1A 75.47(13) . .
O4A Gd1A O1A 82.36(12) . .
O1WA Gd1A O1A 105.94(11) . .
O3A Gd1A O2A 74.93(13) 2_655 .
O3A Gd1A O2A 74.18(13) . .
O4A Gd1A O2A 107.12(15) . .
O1WA Gd1A O2A 84.50(15) . .
O1A Gd1A O2A 145.20(14) . .
O3A Gd1A N1A 133.27(15) 2_655 .
O3A Gd1A N1A 138.71(14) . .
O4A Gd1A N1A 71.87(15) . .
O1WA Gd1A N1A 79.81(15) . .
O1A Gd1A N1A 73.50(15) . .
O2A Gd1A N1A 141.26(15) . .
O3A Gd1A N2A 142.39(15) 2_655 .
O3A Gd1A N2A 130.44(14) . .
O4A Gd1A N2A 74.90(15) . .
O1WA Gd1A N2A 78.45(14) . .
O1A Gd1A N2A 138.48(16) . .
O2A Gd1A N2A 75.65(15) . .
N1A Gd1A N2A 66.63(16) . .
O3A Gd1A Gd1A 42.09(9) 2_655 2_655
O3A Gd1A Gd1A 41.82(10) . 2_655
O4A Gd1A Gd1A 98.05(10) . 2_655
O1WA Gd1A Gd1A 109.79(10) . 2_655
O1A Gd1A Gd1A 42.85(10) . 2_655
O2A Gd1A Gd1A 102.36(10) . 2_655
N1A Gd1A Gd1A 116.25(11) . 2_655
N2A Gd1A Gd1A 171.45(10) . 2_655
O3A Gd1A Gd2A 41.66(9) 2_655 .
O3A Gd1A Gd2A 41.70(9) . .
O4A Gd1A Gd2A 111.75(10) . .
O1WA Gd1A Gd2A 97.71(11) . .
O1A Gd1A Gd2A 103.14(10) . .
O2A Gd1A Gd2A 42.08(10) . .
N1A Gd1A Gd2A 174.93(11) . .
N2A Gd1A Gd2A 117.38(12) . .
Gd1A Gd1A Gd2A 60.289(12) 2_655 .
O3A Gd2A O3A 60.63(18) . 2_655
O3A Gd2A O2A 74.52(13) . .
O3A Gd2A O2A 75.05(13) 2_655 .
O3A Gd2A O2A 75.05(13) . 2_655
O3A Gd2A O2A 74.52(13) 2_655 2_655
O2A Gd2A O2A 144.60(19) . 2_655
O3A Gd2A O1MA 75.27(14) . 2_655
O3A Gd2A O1MA 135.11(14) 2_655 2_655
O2A Gd2A O1MA 86.15(15) . 2_655
O2A Gd2A O1MA 103.13(15) 2_655 2_655
O3A Gd2A O1MA 135.11(14) . .
O3A Gd2A O1MA 75.27(14) 2_655 .
O2A Gd2A O1MA 103.13(15) . .
O2A Gd2A O1MA 86.15(15) 2_655 .
O1MA Gd2A O1MA 149.5(2) 2_655 .
O3A Gd2A N3A 132.37(14) . 2_655
O3A Gd2A N3A 140.20(16) 2_655 2_655
O2A Gd2A N3A 140.28(15) . 2_655
O2A Gd2A N3A 74.85(15) 2_655 2_655
O1MA Gd2A N3A 76.70(16) 2_655 2_655
O1MA Gd2A N3A 77.91(16) . 2_655
O3A Gd2A N3A 140.20(16) . .
O3A Gd2A N3A 132.37(14) 2_655 .
O2A Gd2A N3A 74.85(15) . .
O2A Gd2A N3A 140.28(15) 2_655 .
O1MA Gd2A N3A 77.91(16) 2_655 .
O1MA Gd2A N3A 76.70(16) . .
N3A Gd2A N3A 66.7(2) 2_655 .
O3A Gd2A Gd1A 41.58(9) . .
O3A Gd2A Gd1A 41.28(9) 2_655 .
O2A Gd2A Gd1A 42.59(9) . .
O2A Gd2A Gd1A 102.01(10) 2_655 .
O1MA Gd2A Gd1A 99.19(11) 2_655 .
O1MA Gd2A Gd1A 107.30(11) . .
N3A Gd2A Gd1A 173.89(11) 2_655 .
N3A Gd2A Gd1A 117.17(12) . .
O3A Gd2A Gd1A 41.28(9) . 2_655
O3A Gd2A Gd1A 41.58(9) 2_655 2_655
O2A Gd2A Gd1A 102.01(10) . 2_655
O2A Gd2A Gd1A 42.59(9) 2_655 2_655
O1MA Gd2A Gd1A 107.30(11) 2_655 2_655
O1MA Gd2A Gd1A 99.19(11) . 2_655
N3A Gd2A Gd1A 117.17(12) 2_655 2_655
N3A Gd2A Gd1A 173.89(11) . 2_655
Gd1A Gd2A Gd1A 59.42(2) . 2_655
C1A O1A Gd1A 132.85(10) . 2_655
C1A O1A Gd1A 132.85(10) . .
Gd1A O1A Gd1A 94.31(19) 2_655 .
C22A O2A Gd2A 132.5(4) . .
C22A O2A Gd1A 132.2(4) . .
Gd2A O2A Gd1A 95.33(14) . .
Gd1A O3A Gd1A 96.09(14) 2_655 .
Gd1A O3A Gd2A 97.06(14) 2_655 .
Gd1A O3A Gd2A 96.72(13) . .
Gd1A O3A H3AO 120.4 2_655 .
Gd1A O3A H3AO 120.4 . .
Gd2A O3A H3AO 120.4 . .
C10A N1A C9A 115.2(4) . .
C10A N1A Gd1A 117.2(4) . .
C9A N1A Gd1A 107.4(3) . .
C10A N1A H1A 105.3 . .
C9A N1A H1A 105.3 . .
Gd1A N1A H1A 105.3 . .
C15A N2A C16A 114.7(4) . .
C15A N2A Gd1A 113.8(4) . .
C16A N2A Gd1A 106.5(3) . .
C15A N2A H2A 107.1 . .
C16A N2A H2A 107.1 . .
Gd1A N2A H2A 107.1 . .
C28A N3A C27A 115.2(5) . .
C28A N3A Gd2A 113.9(4) . .
C27A N3A Gd2A 106.8(4) . .
C28A N3A H3A 106.8 . .
C27A N3A H3A 106.8 . .
Gd2A N3A H3A 106.8 . .
O1A C1A C2A 121.0(3) . .
O1A C1A C2A 121.0(3) . 2_655
C2A C1A C2A 118.1(7) . 2_655
C3A C2A C1A 119.2(6) . .
C3A C2A C9A 121.5(5) . .
C1A C2A C9A 119.1(5) . .
C4A C3A C2A 123.0(6) . .
C4A C3A H3A1 118.5 . .
C2A C3A H3A1 118.5 . .
C3A C4A C3A 117.4(8) 2_655 .
C3A C4A C5A 121.3(4) 2_655 .
C3A C4A C5A 121.3(4) . .
C6A C5A C6A 121.5(13) . 2_655
C6A C5A C4A 119.2(6) . .
C6A C5A C4A 119.2(6) 2_655 .
C6A C5A C8A 46.6(6) . 2_655
C6A C5A C8A 107.0(3) 2_655 2_655
C4A C5A C8A 113.8(6) . 2_655
C6A C5A C8A 107.0(3) . .
C6A C5A C8A 46.6(6) 2_655 .
C4A C5A C8A 113.8(6) . .
C8A C5A C8A 132.3(12) 2_655 .
C6A C5A C7A 106.6(3) . .
C6A C5A C7A 59.9(6) 2_655 .
C4A C5A C7A 102.7(7) . .
C8A C5A C7A 62.6(5) 2_655 .
C8A C5A C7A 106.4(3) . .
C6A C5A C7A 59.9(6) . 2_655
C6A C5A C7A 106.6(3) 2_655 2_655
C4A C5A C7A 102.7(7) . 2_655
C8A C5A C7A 106.4(3) 2_655 2_655
C8A C5A C7A 62.6(5) . 2_655
C7A C5A C7A 154.6(13) . 2_655
C5A C6A H6A1 109.5 . .
C5A C6A H6A2 109.5 . .
H6A1 C6A H6A2 109.5 . .
C5A C6A H6A3 109.5 . .
H6A1 C6A H6A3 109.5 . .
H6A2 C6A H6A3 109.5 . .
C5A C7A H7A1 109.5 . .
C5A C7A H7A2 109.5 . .
H7A1 C7A H7A2 109.5 . .
C5A C7A H7A3 109.5 . .
H7A1 C7A H7A3 109.5 . .
H7A2 C7A H7A3 109.5 . .
C5A C8A H8A1 109.5 . .
C5A C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C5A C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
C2A C9A N1A 108.6(5) . .
C2A C9A H9A1 110.0 . .
N1A C9A H9A1 110.0 . .
C2A C9A H9A2 110.0 . .
N1A C9A H9A2 110.0 . .
H9A1 C9A H9A2 108.4 . .
N1A C10A C15A 108.4(4) . .
N1A C10A C11A 111.7(5) . .
C15A C10A C11A 110.3(5) . .
N1A C10A H10A 108.8 . .
C15A C10A H10A 108.8 . .
C11A C10A H10A 108.8 . .
C12A C11A C10A 111.7(5) . .
C12A C11A H11A 109.3 . .
C10A C11A H11A 109.3 . .
C12A C11A H11B 109.3 . .
C10A C11A H11B 109.3 . .
H11A C11A H11B 107.9 . .
C13A C12A C11A 109.6(6) . .
C13A C12A H12A 109.8 . .
C11A C12A H12A 109.8 . .
C13A C12A H12B 109.8 . .
C11A C12A H12B 109.8 . .
H12A C12A H12B 108.2 . .
C12A C13A C14A 111.3(6) . .
C12A C13A H13A 109.4 . .
C14A C13A H13A 109.4 . .
C12A C13A H13B 109.4 . .
C14A C13A H13B 109.4 . .
H13A C13A H13B 108.0 . .
C13A C14A C15A 111.2(6) . .
C13A C14A H14A 109.4 . .
C15A C14A H14A 109.4 . .
C13A C14A H14B 109.4 . .
C15A C14A H14B 109.4 . .
H14A C14A H14B 108.0 . .
N2A C15A C10A 108.9(5) . .
N2A C15A C14A 113.4(5) . .
C10A C15A C14A 111.2(5) . .
N2A C15A H15A 107.7 . .
C10A C15A H15A 107.7 . .
C14A C15A H15A 107.7 . .
C17A C16A N2A 109.6(5) . .
C17A C16A H16A 109.7 . .
N2A C16A H16A 109.7 . .
C17A C16A H16B 109.7 . .
N2A C16A H16B 109.7 . .
H16A C16A H16B 108.2 . .
C18A C17A C22A 120.2(6) . .
C18A C17A C16A 118.3(6) . .
C22A C17A C16A 121.5(5) . .
C19A C18A C17A 123.0(7) . .
C19A C18A H18A 118.5 . .
C17A C18A H18A 118.5 . .
C18A C19A C20A 116.5(6) . .
C18A C19A C23A 123.0(7) . .
C20A C19A C23A 120.5(6) . .
C21A C20A C19A 121.8(7) . .
C21A C20A H20A 119.1 . .
C19A C20A H20A 119.1 . .
C22A C21A C20A 120.8(6) . .
C22A C21A C27A 120.8(5) . .
C20A C21A C27A 118.4(6) . .
O2A C22A C21A 122.2(5) . .
O2A C22A C17A 120.0(5) . .
C21A C22A C17A 117.8(5) . .
C19A C23A C24A 112.0(7) . .
C19A C23A C25Q 121.0(9) . .
C24A C23A C25Q 126.2(10) . .
C19A C23A C24Q 102.9(11) . .
C24A C23A C24Q 49.1(9) . .
C25Q C23A C24Q 106.9(3) . .
C19A C23A C26Q 111.4(11) . .
C24A C23A C26Q 58.3(9) . .
C25Q C23A C26Q 106.9(3) . .
C24Q C23A C26Q 106.7(3) . .
C19A C23A C25A 114.4(7) . .
C24A C23A C25A 106.9(3) . .
C25Q C23A C25A 42.7(8) . .
C24Q C23A C25A 67.6(8) . .
C26Q C23A C25A 133.9(11) . .
C19A C23A C26A 109.7(8) . .
C24A C23A C26A 106.9(3) . .
C25Q C23A C26A 64.7(8) . .
C24Q C23A C26A 145.7(12) . .
C26Q C23A C26A 51.5(8) . .
C25A C23A C26A 106.6(3) . .
C23A C24A H24A 109.5 . .
C23A C24A H24B 109.5 . .
H24A C24A H24B 109.5 . .
C23A C24A H24C 109.5 . .
H24A C24A H24C 109.5 . .
H24B C24A H24C 109.5 . .
C23A C25A H25A 109.5 . .
C23A C25A H25B 109.5 . .
H25A C25A H25B 109.5 . .
C23A C25A H25C 109.5 . .
H25A C25A H25C 109.5 . .
H25B C25A H25C 109.5 . .
C23A C26A H26A 109.5 . .
C23A C26A H26B 109.5 . .
H26A C26A H26B 109.5 . .
C23A C26A H26C 109.5 . .
H26A C26A H26C 109.5 . .
H26B C26A H26C 109.5 . .
C23A C24Q H24D 109.5 . .
C23A C24Q H24E 109.5 . .
H24D C24Q H24E 109.5 . .
C23A C24Q H24F 109.5 . .
H24D C24Q H24F 109.5 . .
H24E C24Q H24F 109.5 . .
C23A C25Q H25D 109.5 . .
C23A C25Q H25E 109.5 . .
H25D C25Q H25E 109.5 . .
C23A C25Q H25F 109.5 . .
H25D C25Q H25F 109.5 . .
H25E C25Q H25F 109.5 . .
C23A C26Q H26D 109.5 . .
C23A C26Q H26E 109.5 . .
H26D C26Q H26E 109.5 . .
C23A C26Q H26F 109.5 . .
H26D C26Q H26F 109.5 . .
H26E C26Q H26F 109.5 . .
N3A C27A C21A 110.4(5) . .
N3A C27A H27A 109.6 . .
C21A C27A H27A 109.6 . .
N3A C27A H27B 109.6 . .
C21A C27A H27B 109.6 . .
H27A C27A H27B 108.1 . .
N3A C28A C28A 107.3(5) . 2_655
N3A C28A C29A 113.1(6) . .
C28A C28A C29A 111.7(5) 2_655 .
N3A C28A H28A 108.2 . .
C28A C28A H28A 108.2 2_655 .
C29A C28A H28A 108.2 . .
C30A C29A C28A 113.7(7) . .
C30A C29A H29A 108.8 . .
C28A C29A H29A 108.8 . .
C30A C29A H29B 108.8 . .
C28A C29A H29B 108.8 . .
H29A C29A H29B 107.7 . .
C30A C30A C29A 111.8(6) 2_655 .
C30A C30A H30A 109.3 2_655 .
C29A C30A H30A 109.3 . .
C30A C30A H30B 109.3 2_655 .
C29A C30A H30B 109.3 . .
H30A C30A H30B 107.9 . .
O5A N4A O4A 120.01(14) . .
O5A N4A O6Q 110.2(8) . .
O4A N4A O6Q 120.06(15) . .
O5A N4A O6A 120.15(14) . .
O4A N4A O6A 119.80(14) . .
O6Q N4A O6A 30.1(8) . .
O5A N4A O5Q 37.7(7) . .
O4A N4A O5Q 119.79(15) . .
O6Q N4A O5Q 119.83(16) . .
O6A N4A O5Q 108.5(8) . .
N4A O4A Gd1A 143.6(3) . .
C1MA O1MA Gd2A 125.8(5) . .
C1MA O1MA H1MA 109.5 . .
Gd2A O1MA H1MA 102.6 . .
O1MA C1MA H1M1 109.5 . .
O1MA C1MA H1M2 109.5 . .
H1M1 C1MA H1M2 109.5 . .
O1MA C1MA H1M3 109.5 . .
H1M1 C1MA H1M3 109.5 . .
H1M2 C1MA H1M3 109.5 . .
O4B Gd1B O3B 131.87(16) . 2_556
O4B Gd1B O1B 99.09(12) . .
O3B Gd1B O1B 75.29(13) 2_556 .
O4B Gd1B O2B 87.50(17) . .
O3B Gd1B O2B 74.61(15) 2_556 .
O1B Gd1B O2B 144.62(15) . .
O4B Gd1B O3B 71.50(16) . .
O3B Gd1B O3B 60.81(17) 2_556 .
O1B Gd1B O3B 74.70(13) . .
O2B Gd1B O3B 74.63(14) . .
O4B Gd1B O1WB 152.59(18) . .
O3B Gd1B O1WB 75.27(14) 2_556 .
O1B Gd1B O1WB 82.98(11) . .
O2B Gd1B O1WB 106.69(15) . .
O3B Gd1B O1WB 134.30(14) . .
O4B Gd1B N2B 81.23(15) . .
O3B Gd1B N2B 132.39(15) 2_556 .
O1B Gd1B N2B 141.10(16) . .
O2B Gd1B N2B 74.17(16) . .
O3B Gd1B N2B 139.02(16) . .
O1WB Gd1B N2B 80.38(16) . .
O4B Gd1B N1B 77.1(2) . .
O3B Gd1B N1B 141.46(16) 2_556 .
O1B Gd1B N1B 75.16(16) . .
O2B Gd1B N1B 139.80(17) . .
O3B Gd1B N1B 131.71(15) . .
O1WB Gd1B N1B 77.06(17) . .
N2B Gd1B N1B 66.95(16) . .
O4B Gd1B Gd1B 102.93(11) . 2_556
O3B Gd1B Gd1B 42.32(10) 2_556 2_556
O1B Gd1B Gd1B 42.08(11) . 2_556
O2B Gd1B Gd1B 102.53(11) . 2_556
O3B Gd1B Gd1B 41.62(10) . 2_556
O1WB Gd1B Gd1B 96.81(11) . 2_556
N2B Gd1B Gd1B 174.70(11) . 2_556
N1B Gd1B Gd1B 116.96(12) . 2_556
O4B Gd1B Gd2B 97.03(15) . .
O3B Gd1B Gd2B 41.37(10) 2_556 .
O1B Gd1B Gd2B 102.13(11) . .
O2B Gd1B Gd2B 42.50(11) . .
O3B Gd1B Gd2B 41.46(9) . .
O1WB Gd1B Gd2B 109.33(11) . .
N2B Gd1B Gd2B 116.52(12) . .
N1B Gd1B Gd2B 172.88(13) . .
Gd1B Gd1B Gd2B 60.041(9) 2_556 .
O3B Gd2B O3B 61.37(19) . 2_556
O3B Gd2B O7B 80.38(15) . .
O3B Gd2B O7B 139.53(14) 2_556 .
O3B Gd2B O7B 139.53(14) . 2_556
O3B Gd2B O7B 80.38(15) 2_556 2_556
O7B Gd2B O7B 139.6(2) . 2_556
O3B Gd2B O2B 74.47(14) . 2_556
O3B Gd2B O2B 75.08(14) 2_556 2_556
O7B Gd2B O2B 82.74(17) . 2_556
O7B Gd2B O2B 109.70(17) 2_556 2_556
O3B Gd2B O2B 75.08(14) . .
O3B Gd2B O2B 74.47(14) 2_556 .
O7B Gd2B O2B 109.70(17) . .
O7B Gd2B O2B 82.74(17) 2_556 .
O2B Gd2B O2B 144.44(19) 2_556 .
O3B Gd2B N3B 139.79(16) . 2_556
O3B Gd2B N3B 132.53(18) 2_556 2_556
O7B Gd2B N3B 70.30(17) . 2_556
O7B Gd2B N3B 76.07(17) 2_556 2_556
O2B Gd2B N3B 75.05(17) 2_556 2_556
O2B Gd2B N3B 140.28(17) . 2_556
O3B Gd2B N3B 132.53(18) . .
O3B Gd2B N3B 139.79(16) 2_556 .
O7B Gd2B N3B 76.07(17) . .
O7B Gd2B N3B 70.30(17) 2_556 .
O2B Gd2B N3B 140.28(17) 2_556 .
O2B Gd2B N3B 75.05(17) . .
N3B Gd2B N3B 66.3(3) 2_556 .
O3B Gd2B Gd1B 41.44(10) . 2_556
O3B Gd2B Gd1B 42.23(10) 2_556 2_556
O7B Gd2B Gd1B 100.03(12) . 2_556
O7B Gd2B Gd1B 115.08(12) 2_556 2_556
O2B Gd2B Gd1B 42.26(9) 2_556 2_556
O2B Gd2B Gd1B 102.18(10) . 2_556
N3B Gd2B Gd1B 117.14(15) 2_556 2_556
N3B Gd2B Gd1B 173.84(14) . 2_556
O3B Gd2B Gd1B 42.23(10) . .
O3B Gd2B Gd1B 41.44(10) 2_556 .
O7B Gd2B Gd1B 115.08(12) . .
O7B Gd2B Gd1B 100.03(12) 2_556 .
O2B Gd2B Gd1B 102.18(10) 2_556 .
O2B Gd2B Gd1B 42.26(9) . .
N3B Gd2B Gd1B 173.84(14) 2_556 .
N3B Gd2B Gd1B 117.14(14) . .
Gd1B Gd2B Gd1B 59.919(19) 2_556 .
C1B O1B Gd1B 132.08(11) . 2_556
C1B O1B Gd1B 132.08(11) . .
Gd1B O1B Gd1B 95.8(2) 2_556 .
C22B O2B Gd1B 132.6(4) . .
C22B O2B Gd2B 132.1(4) . .
Gd1B O2B Gd2B 95.24(14) . .
Gd2B O3B Gd1B 97.19(15) . 2_556
Gd2B O3B Gd1B 96.31(14) . .
Gd1B O3B Gd1B 96.07(14) 2_556 .
Gd2B O3B H3BO 120.5 . .
Gd1B O3B H3BO 120.5 2_556 .
Gd1B O3B H3BO 120.5 . .
C10B N1B C9B 112.8(5) . .
C10B N1B Gd1B 114.5(4) . .
C9B N1B Gd1B 106.7(4) . .
C10B N1B H1B 107.5 . .
C9B N1B H1B 107.5 . .
Gd1B N1B H1B 107.5 . .
C15B N2B C16B 114.3(5) . .
C15B N2B Gd1B 116.5(4) . .
C16B N2B Gd1B 106.2(3) . .
C15B N2B H2B 106.4 . .
C16B N2B H2B 106.4 . .
Gd1B N2B H2B 106.4 . .
C28B N3B C27B 113.4(6) . .
C28B N3B Gd2B 116.9(5) . .
C27B N3B Gd2B 107.3(4) . .
C28B N3B H3B 106.2 . .
C27B N3B H3B 106.2 . .
Gd2B N3B H3B 106.2 . .
O1B C1B C2B 120.7(4) . 2_556
O1B C1B C2B 120.7(4) . .
C2B C1B C2B 118.6(9) 2_556 .
C3B C2B C1B 118.8(8) . .
C3B C2B C9B 119.4(7) . .
C1B C2B C9B 121.7(6) . .
C4B C3B C2B 124.3(9) . .
C4B C3B H3B1 117.9 . .
C2B C3B H3B1 117.9 . .
C3B C4B C3B 115.3(11) 2_556 .
C3B C4B C5B 122.4(5) 2_556 .
C3B C4B C5B 122.4(5) . .
C4B C5B C8B 118.9(10) . 2_556
C4B C5B C8B 118.9(10) . .
C8B C5B C8B 122(2) 2_556 .
C4B C5B C6B 111.7(8) . 2_556
C8B C5B C6B 106.9(3) 2_556 2_556
C8B C5B C6B 49.6(8) . 2_556
C4B C5B C6B 111.7(8) . .
C8B C5B C6B 49.6(8) 2_556 .
C8B C5B C6B 106.9(3) . .
C6B C5B C6B 136.6(16) 2_556 .
C4B C5B C7B 105.2(9) . .
C8B C5B C7B 57.2(7) 2_556 .
C8B C5B C7B 106.8(3) . .
C6B C5B C7B 61.3(7) 2_556 .
C6B C5B C7B 106.6(3) . .
C4B C5B C7B 105.2(9) . 2_556
C8B C5B C7B 106.8(3) 2_556 2_556
C8B C5B C7B 57.2(7) . 2_556
C6B C5B C7B 106.6(3) 2_556 2_556
C6B C5B C7B 61.3(7) . 2_556
C7B C5B C7B 149.5(17) . 2_556
C5B C6B H6B1 109.5 . .
C5B C6B H6B2 109.5 . .
H6B1 C6B H6B2 109.5 . .
C5B C6B H6B3 109.5 . .
H6B1 C6B H6B3 109.5 . .
H6B2 C6B H6B3 109.5 . .
C5B C7B H7B1 109.5 . .
C5B C7B H7B2 109.5 . .
H7B1 C7B H7B2 109.5 . .
C5B C7B H7B3 109.5 . .
H7B1 C7B H7B3 109.5 . .
H7B2 C7B H7B3 109.5 . .
C5B C8B H8B1 109.5 . .
C5B C8B H8B2 109.5 . .
H8B1 C8B H8B2 109.5 . .
C5B C8B H8B3 109.5 . .
H8B1 C8B H8B3 109.5 . .
H8B2 C8B H8B3 109.5 . .
C2B C9B N1B 108.0(6) . .
C2B C9B H9B1 110.1 . .
N1B C9B H9B1 110.1 . .
C2B C9B H9B2 110.1 . .
N1B C9B H9B2 110.1 . .
H9B1 C9B H9B2 108.4 . .
N1B C10B C15B 108.1(5) . .
N1B C10B C11B 112.4(5) . .
C15B C10B C11B 110.6(5) . .
N1B C10B H10B 108.5 . .
C15B C10B H10B 108.5 . .
C11B C10B H10B 108.5 . .
C12B C11B C10B 110.4(6) . .
C12B C11B H11C 109.6 . .
C10B C11B H11C 109.6 . .
C12B C11B H11D 109.6 . .
C10B C11B H11D 109.6 . .
H11C C11B H11D 108.1 . .
C13B C12B C11B 111.2(5) . .
C13B C12B H12C 109.4 . .
C11B C12B H12C 109.4 . .
C13B C12B H12D 109.4 . .
C11B C12B H12D 109.4 . .
H12C C12B H12D 108.0 . .
C12B C13B C14B 109.9(5) . .
C12B C13B H13C 109.7 . .
C14B C13B H13C 109.7 . .
C12B C13B H13D 109.7 . .
C14B C13B H13D 109.7 . .
H13C C13B H13D 108.2 . .
C13B C14B C15B 111.8(6) . .
C13B C14B H14C 109.2 . .
C15B C14B H14C 109.2 . .
C13B C14B H14D 109.2 . .
C15B C14B H14D 109.2 . .
H14C C14B H14D 107.9 . .
N2B C15B C10B 108.8(5) . .
N2B C15B C14B 113.2(5) . .
C10B C15B C14B 110.7(5) . .
N2B C15B H15B 108.0 . .
C10B C15B H15B 108.0 . .
C14B C15B H15B 108.0 . .
N2B C16B C17B 109.4(5) . .
N2B C16B H16C 109.8 . .
C17B C16B H16C 109.8 . .
N2B C16B H16D 109.8 . .
C17B C16B H16D 109.8 . .
H16C C16B H16D 108.2 . .
C22B C17B C18B 120.0(6) . .
C22B C17B C16B 119.7(5) . .
C18B C17B C16B 120.2(6) . .
C19B C18B C17B 123.3(7) . .
C19B C18B H18B 118.3 . .
C17B C18B H18B 118.3 . .
C18B C19B C20B 116.5(6) . .
C18B C19B C23B 122.1(7) . .
C20B C19B C23B 121.3(6) . .
C21B C20B C19B 121.7(7) . .
C21B C20B H20B 119.2 . .
C19B C20B H20B 119.2 . .
C20B C21B C22B 120.2(6) . .
C20B C21B C27B 119.0(6) . .
C22B C21B C27B 120.6(6) . .
O2B C22B C17B 121.4(5) . .
O2B C22B C21B 120.4(6) . .
C17B C22B C21B 118.2(6) . .
C19B C23B C26E 118.0(12) . .
C19B C23B C24B 116.6(8) . .
C26E C23B C24B 124.6(12) . .
C19B C23B C25B 109.2(8) . .
C26E C23B C25B 63.0(10) . .
C24B C23B C25B 106.9(3) . .
C19B C23B C24E 114.4(13) . .
C26E C23B C24E 106.9(3) . .
C24B C23B C24E 38.6(12) . .
C25B C23B C24E 133.7(14) . .
C19B C23B C25E 103.1(15) . .
C26E C23B C25E 106.9(3) . .
C24B C23B C25E 68.9(12) . .
C25B C23B C25E 46.9(10) . .
C24E C23B C25E 106.8(3) . .
C19B C23B C26B 110.2(9) . .
C26E C23B C26B 44.3(10) . .
C24B C23B C26B 106.8(3) . .
C25B C23B C26B 106.8(3) . .
C24E C23B C26B 72.2(11) . .
C25E C23B C26B 143.8(14) . .
C23B C24B H24G 109.5 . .
C23B C24B H24H 109.5 . .
H24G C24B H24H 109.5 . .
C23B C24B H24I 109.5 . .
H24G C24B H24I 109.5 . .
H24H C24B H24I 109.5 . .
C23B C25B H25G 109.5 . .
C23B C25B H25H 109.5 . .
H25G C25B H25H 109.5 . .
C23B C25B H25I 109.5 . .
H25G C25B H25I 109.5 . .
H25H C25B H25I 109.5 . .
C23B C26B H26G 109.5 . .
C23B C26B H26H 109.5 . .
H26G C26B H26H 109.5 . .
C23B C26B H26I 109.5 . .
H26G C26B H26I 109.5 . .
H26H C26B H26I 109.5 . .
C23B C24E H24J 109.5 . .
C23B C24E H24K 109.5 . .
H24J C24E H24K 109.5 . .
C23B C24E H24L 109.5 . .
H24J C24E H24L 109.5 . .
H24K C24E H24L 109.5 . .
C23B C25E H25J 109.5 . .
C23B C25E H25K 109.5 . .
H25J C25E H25K 109.5 . .
C23B C25E H25L 109.5 . .
H25J C25E H25L 109.5 . .
H25K C25E H25L 109.5 . .
C23B C26E H26J 109.5 . .
C23B C26E H26K 109.5 . .
H26J C26E H26K 109.5 . .
C23B C26E H26L 109.5 . .
H26J C26E H26L 109.5 . .
H26K C26E H26L 109.5 . .
N3B C27B C21B 110.2(5) . .
N3B C27B H27C 109.6 . .
C21B C27B H27C 109.6 . .
N3B C27B H27D 109.6 . .
C21B C27B H27D 109.6 . .
H27C C27B H27D 108.1 . .
N3B C28B C29B 114.9(7) . .
N3B C28B C28B 107.5(5) . 2_556
C29B C28B C28B 109.8(6) . 2_556
N3B C28B H28B 108.2 . .
C29B C28B H28B 108.2 . .
C28B C28B H28B 108.2 2_556 .
C30B C29B C28B 113.6(9) . .
C30B C29B H29C 108.8 . .
C28B C29B H29C 108.8 . .
C30B C29B H29D 108.8 . .
C28B C29B H29D 108.8 . .
H29C C29B H29D 107.7 . .
C29B C30B C30B 111.3(7) . 2_556
C29B C30B H30C 109.4 . .
C30B C30B H30C 109.4 2_556 .
C29B C30B H30D 109.4 . .
C30B C30B H30D 109.4 2_556 .
H30C C30B H30D 108.0 . .
O4B N4B O5B 119.89(15) . .
O4B N4B O6B 119.81(14) . .
O5B N4B O6B 120.17(15) . .
O4B N4B O6E 119.94(15) . .
O5B N4B O6E 111.2(8) . .
O6B N4B O6E 27.2(9) . .
O4B N4B O5E 119.87(15) . .
O5B N4B O5E 35.3(7) . .
O6B N4B O5E 110.8(8) . .
O6E N4B O5E 119.97(15) . .
N4B O4B Gd1B 144.4(3) . .
O9B N5B O7B 121.8(6) . .
O9B N5B O8B 119.5(6) . .
O7B N5B O8B 118.6(5) . .
N5B O7B Gd2B 132.4(4) . .
O12 N6 O10 121.9(6) . .
O12 N6 O11 118.9(6) . .
O10 N6 O11 119.1(6) . .
C2M O2M H2M 109.5 . .
O2M C2M H2M1 109.5 . .
O2M C2M H2M2 109.5 . .
H2M1 C2M H2M2 109.5 . .
O2M C2M H2M3 109.5 . .
H2M1 C2M H2M3 109.5 . .
H2M2 C2M H2M3 109.5 . .
C3M O3M H3M 109.5 . .
O3M C3M H3M1 109.5 . .
O3M C3M H3M2 109.5 . .
H3M1 C3M H3M2 109.5 . .
O3M C3M H3M3 109.5 . .
H3M1 C3M H3M3 109.5 . .
H3M2 C3M H3M3 109.5 . .
C4M O4M H4M 109.5 . .
O4M C4M H4M1 109.5 . .
O4M C4M H4M2 109.5 . .
H4M1 C4M H4M2 109.5 . .
O4M C4M H4M3 109.5 . .
H4M1 C4M H4M3 109.5 . .
H4M2 C4M H4M3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1A O3A 2.375(4) 2_655
Gd1A O3A 2.387(4) .
Gd1A O4A 2.405(4) .
Gd1A O1WA 2.414(4) .
Gd1A O1A 2.415(4) .
Gd1A O2A 2.428(4) .
Gd1A N1A 2.496(5) .
Gd1A N2A 2.543(4) .
Gd1A Gd1A 3.5410(15) 2_655
Gd1A Gd2A 3.5722(8) .
Gd2A O3A 2.393(4) .
Gd2A O3A 2.393(4) 2_655
Gd2A O2A 2.404(4) .
Gd2A O2A 2.404(4) 2_655
Gd2A O1MA 2.438(4) 2_655
Gd2A O1MA 2.438(4) .
Gd2A N3A 2.553(5) 2_655
Gd2A N3A 2.553(5) .
Gd2A Gd1A 3.5722(8) 2_655
O1A C1A 1.372(9) .
O1A Gd1A 2.415(4) 2_655
O2A C22A 1.361(7) .
O3A Gd1A 2.375(4) 2_655
O3A H3AO 1.0000 .
N1A C10A 1.486(7) .
N1A C9A 1.504(8) .
N1A H1A 0.9300 .
N2A C15A 1.483(8) .
N2A C16A 1.499(8) .
N2A H2A 0.9300 .
N3A C28A 1.481(8) .
N3A C27A 1.489(8) .
N3A H3A 0.9300 .
C1A C2A 1.416(7) .
C1A C2A 1.416(7) 2_655
C2A C3A 1.374(8) .
C2A C9A 1.491(8) .
C3A C4A 1.373(8) .
C3A H3A1 0.9500 .
C4A C3A 1.373(8) 2_655
C4A C5A 1.529(12) .
C5A C6A 1.527(2) .
C5A C6A 1.527(2) 2_655
C5A C8A 1.530(2) 2_655
C5A C8A 1.530(2) .
C5A C7A 1.535(2) .
C5A C7A 1.535(2) 2_655
C6A H6A1 0.9800 .
C6A H6A2 0.9800 .
C6A H6A3 0.9800 .
C7A H7A1 0.9800 .
C7A H7A2 0.9800 .
C7A H7A3 0.9800 .
C8A H8A1 0.9800 .
C8A H8A2 0.9800 .
C8A H8A3 0.9800 .
C9A H9A1 0.9900 .
C9A H9A2 0.9900 .
C10A C15A 1.488(8) .
C10A C11A 1.542(8) .
C10A H10A 1.0000 .
C11A C12A 1.532(10) .
C11A H11A 0.9900 .
C11A H11B 0.9900 .
C12A C13A 1.525(11) .
C12A H12A 0.9900 .
C12A H12B 0.9900 .
C13A C14A 1.530(10) .
C13A H13A 0.9900 .
C13A H13B 0.9900 .
C14A C15A 1.545(9) .
C14A H14A 0.9900 .
C14A H14B 0.9900 .
C15A H15A 1.0000 .
C16A C17A 1.498(9) .
C16A H16A 0.9900 .
C16A H16B 0.9900 .
C17A C18A 1.379(8) .
C17A C22A 1.408(9) .
C18A C19A 1.372(10) .
C18A H18A 0.9500 .
C19A C20A 1.402(10) .
C19A C23A 1.521(8) .
C20A C21A 1.389(8) .
C20A H20A 0.9500 .
C21A C22A 1.382(8) .
C21A C27A 1.500(9) .
C23A C24A 1.527(2) .
C23A C25Q 1.527(2) .
C23A C24Q 1.530(2) .
C23A C26Q 1.530(2) .
C23A C25A 1.531(2) .
C23A C26A 1.531(2) .
C24A H24A 0.9800 .
C24A H24B 0.9800 .
C24A H24C 0.9800 .
C25A H25A 0.9800 .
C25A H25B 0.9800 .
C25A H25C 0.9800 .
C26A H26A 0.9800 .
C26A H26B 0.9800 .
C26A H26C 0.9800 .
C24Q H24D 0.9800 .
C24Q H24E 0.9800 .
C24Q H24F 0.9800 .
C25Q H25D 0.9800 .
C25Q H25E 0.9800 .
C25Q H25F 0.9800 .
C26Q H26D 0.9800 .
C26Q H26E 0.9800 .
C26Q H26F 0.9800 .
C27A H27A 0.9900 .
C27A H27B 0.9900 .
C28A C28A 1.522(14) 2_655
C28A C29A 1.524(9) .
C28A H28A 1.0000 .
C29A C30A 1.521(10) .
C29A H29A 0.9900 .
C29A H29B 0.9900 .
C30A C30A 1.477(17) 2_655
C30A H30A 0.9900 .
C30A H30B 0.9900 .
N4A O5A 1.242(2) .
N4A O4A 1.242(2) .
N4A O6Q 1.242(2) .
N4A O6A 1.243(2) .
N4A O5Q 1.243(2) .
O1MA C1MA 1.415(5) .
O1MA H1MA 0.8400 .
C1MA H1M1 0.9800 .
C1MA H1M2 0.9800 .
C1MA H1M3 0.9800 .
Gd1B O4B 2.358(4) .
Gd1B O3B 2.373(4) 2_556
Gd1B O1B 2.394(4) .
Gd1B O2B 2.402(4) .
Gd1B O3B 2.405(4) .
Gd1B O1WB 2.413(4) .
Gd1B N2B 2.500(5) .
Gd1B N1B 2.532(5) .
Gd1B Gd1B 3.5529(10) 2_556
Gd1B Gd2B 3.5572(7) .
Gd2B O3B 2.370(4) .
Gd2B O3B 2.370(4) 2_556
Gd2B O7B 2.397(5) .
Gd2B O7B 2.397(5) 2_556
Gd2B O2B 2.413(5) 2_556
Gd2B O2B 2.413(5) .
Gd2B N3B 2.523(5) 2_556
Gd2B N3B 2.523(5) .
Gd2B Gd1B 3.5572(7) 2_556
O1B C1B 1.372(11) .
O1B Gd1B 2.394(4) 2_556
O2B C22B 1.374(7) .
O3B Gd1B 2.373(4) 2_556
O3B H3BO 1.0000 .
N1B C10B 1.479(8) .
N1B C9B 1.523(8) .
N1B H1B 0.9300 .
N2B C15B 1.471(8) .
N2B C16B 1.489(7) .
N2B H2B 0.9300 .
N3B C28B 1.448(9) .
N3B C27B 1.479(10) .
N3B H3B 0.9300 .
C1B C2B 1.399(8) 2_556
C1B C2B 1.399(8) .
C2B C3B 1.396(11) .
C2B C9B 1.490(11) .
C3B C4B 1.369(12) .
C3B H3B1 0.9500 .
C4B C3B 1.369(12) 2_556
C4B C5B 1.502(16) .
C5B C8B 1.528(2) 2_556
C5B C8B 1.528(2) .
C5B C6B 1.530(2) 2_556
C5B C6B 1.530(2) .
C5B C7B 1.532(2) .
C5B C7B 1.532(2) 2_556
C6B H6B1 0.9800 .
C6B H6B2 0.9800 .
C6B H6B3 0.9800 .
C7B H7B1 0.9800 .
C7B H7B2 0.9800 .
C7B H7B3 0.9800 .
C8B H8B1 0.9800 .
C8B H8B2 0.9800 .
C8B H8B3 0.9800 .
C9B H9B1 0.9900 .
C9B H9B2 0.9900 .
C10B C15B 1.515(8) .
C10B C11B 1.550(9) .
C10B H10B 1.0000 .
C11B C12B 1.550(9) .
C11B H11C 0.9900 .
C11B H11D 0.9900 .
C12B C13B 1.516(9) .
C12B H12C 0.9900 .
C12B H12D 0.9900 .
C13B C14B 1.517(9) .
C13B H13C 0.9900 .
C13B H13D 0.9900 .
C14B C15B 1.536(9) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C15B H15B 1.0000 .
C16B C17B 1.498(9) .
C16B H16C 0.9900 .
C16B H16D 0.9900 .
C17B C22B 1.390(9) .
C17B C18B 1.407(9) .
C18B C19B 1.356(10) .
C18B H18B 0.9500 .
C19B C20B 1.418(11) .
C19B C23B 1.525(9) .
C20B C21B 1.397(10) .
C20B H20B 0.9500 .
C21B C22B 1.404(9) .
C21B C27B 1.503(10) .
C23B C26E 1.529(2) .
C23B C24B 1.529(2) .
C23B C25B 1.529(2) .
C23B C24E 1.530(2) .
C23B C25E 1.530(2) .
C23B C26B 1.531(2) .
C24B H24G 0.9800 .
C24B H24H 0.9800 .
C24B H24I 0.9800 .
C25B H25G 0.9800 .
C25B H25H 0.9800 .
C25B H25I 0.9800 .
C26B H26G 0.9800 .
C26B H26H 0.9800 .
C26B H26I 0.9800 .
C24E H24J 0.9800 .
C24E H24K 0.9800 .
C24E H24L 0.9800 .
C25E H25J 0.9800 .
C25E H25K 0.9800 .
C25E H25L 0.9800 .
C26E H26J 0.9800 .
C26E H26K 0.9800 .
C26E H26L 0.9800 .
C27B H27C 0.9900 .
C27B H27D 0.9900 .
C28B C29B 1.538(10) .
C28B C28B 1.579(18) 2_556
C28B H28B 1.0000 .
C29B C30B 1.523(13) .
C29B H29C 0.9900 .
C29B H29D 0.9900 .
C30B C30B 1.54(2) 2_556
C30B H30C 0.9900 .
C30B H30D 0.9900 .
N4B O4B 1.242(2) .
N4B O5B 1.242(2) .
N4B O6B 1.242(2) .
N4B O6E 1.242(2) .
N4B O5E 1.243(2) .
N5B O9B 1.240(2) .
N5B O7B 1.241(2) .
N5B O8B 1.243(2) .
N6 O12 1.227(7) .
N6 O10 1.241(7) .
N6 O11 1.268(7) .
O2M C2M 1.415(5) .
O2M H2M 0.8400 .
C2M H2M1 0.9800 .
C2M H2M2 0.9800 .
C2M H2M3 0.9800 .
O3M C3M 1.414(5) .
O3M H3M 0.8400 .
C3M H3M1 0.9800 .
C3M H3M2 0.9800 .
C3M H3M3 0.9800 .
O4M C4M 1.414(6) .
O4M H4M 0.8400 .
C4M H4M1 0.9800 .
C4M H4M2 0.9800 .
C4M H4M3 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3A H3AO O6A 1.00 2.17 2.975(11) 137 .
O3A H3AO O6Q 1.00 1.98 2.815(8) 140 .
O3A H3AO O11 1.00 2.28 3.002(6) 128 2_655
N3A H3A O4M 0.93 2.47 3.344(9) 157 4
O1MA H1MA O11 0.84 1.85 2.689(7) 174 .
O3B H3BO O8B 1.00 2.29 2.970(8) 124 .
O3B H3BO O3M 1.00 2.31 3.134(7) 139 2_556
N2B H2B O5B 0.93 2.27 3.099(11) 147 .
N2B H2B O5E 0.93 2.27 3.039(10) 140 .
O2M H2M O8B 0.84 2.56 3.231(8) 137 .
O2M H2M O9B 0.84 1.98 2.795(9) 163 .
O3M H3M O4B 0.84 2.16 2.881(7) 144 2_556
O3M H3M O6B 0.84 2.27 3.044(10) 154 2_556
O3M H3M O6E 0.84 2.22 3.009(10) 157 2_556
O4M H4M O4A 0.84 2.57 3.375(8) 161 .
O4M H4M O5A 0.84 2.16 2.810(10) 134 .
O4M H4M O5Q 0.84 2.34 3.049(15) 143 .
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
O3A Gd1A Gd2A O3A -99.4(2) 2_655 .
O4A Gd1A Gd2A O3A 37.40(19) . .
O1WA Gd1A Gd2A O3A -157.94(17) . .
O1A Gd1A Gd2A O3A -49.51(14) . .
O2A Gd1A Gd2A O3A 129.2(2) . .
N1A Gd1A Gd2A O3A -97.5(13) . .
N2A Gd1A Gd2A O3A 121.12(19) . .
Gd1A Gd1A Gd2A O3A -49.51(14) 2_655 .
O3A Gd1A Gd2A O3A 99.4(2) . 2_655
O4A Gd1A Gd2A O3A 136.82(18) . 2_655
O1WA Gd1A Gd2A O3A -58.52(16) . 2_655
O1A Gd1A Gd2A O3A 49.91(13) . 2_655
O2A Gd1A Gd2A O3A -131.4(2) . 2_655
N1A Gd1A Gd2A O3A 2.0(13) . 2_655
N2A Gd1A Gd2A O3A -139.46(17) . 2_655
Gd1A Gd1A Gd2A O3A 49.91(13) 2_655 2_655
O3A Gd1A Gd2A O2A 131.4(2) 2_655 .
O3A Gd1A Gd2A O2A -129.2(2) . .
O4A Gd1A Gd2A O2A -91.78(19) . .
O1WA Gd1A Gd2A O2A 72.88(18) . .
O1A Gd1A Gd2A O2A -178.69(15) . .
N1A Gd1A Gd2A O2A 133.3(13) . .
N2A Gd1A Gd2A O2A -8.06(19) . .
Gd1A Gd1A Gd2A O2A -178.69(15) 2_655 .
O3A Gd1A Gd2A O2A -49.01(16) 2_655 2_655
O3A Gd1A Gd2A O2A 50.42(17) . 2_655
O4A Gd1A Gd2A O2A 87.81(16) . 2_655
O1WA Gd1A Gd2A O2A -107.53(14) . 2_655
O1A Gd1A Gd2A O2A 0.91(10) . 2_655
O2A Gd1A Gd2A O2A 179.60(4) . 2_655
N1A Gd1A Gd2A O2A -47.1(13) . 2_655
N2A Gd1A Gd2A O2A 171.53(16) . 2_655
Gd1A Gd1A Gd2A O2A 0.91(10) 2_655 2_655
O3A Gd1A Gd2A O1MA -154.65(17) 2_655 2_655
O3A Gd1A Gd2A O1MA -55.23(18) . 2_655
O4A Gd1A Gd2A O1MA -17.83(17) . 2_655
O1WA Gd1A Gd2A O1MA 146.83(15) . 2_655
O1A Gd1A Gd2A O1MA -104.73(11) . 2_655
O2A Gd1A Gd2A O1MA 73.96(18) . 2_655
N1A Gd1A Gd2A O1MA -152.7(13) . 2_655
N2A Gd1A Gd2A O1MA 65.89(16) . 2_655
Gd1A Gd1A Gd2A O1MA -104.73(11) 2_655 2_655
O3A Gd1A Gd2A O1MA 40.67(17) 2_655 .
O3A Gd1A Gd2A O1MA 140.09(18) . .
O4A Gd1A Gd2A O1MA 177.49(17) . .
O1WA Gd1A Gd2A O1MA -17.85(15) . .
O1A Gd1A Gd2A O1MA 90.58(11) . .
O2A Gd1A Gd2A O1MA -90.73(19) . .
N1A Gd1A Gd2A O1MA 42.6(13) . .
N2A Gd1A Gd2A O1MA -98.79(16) . .
Gd1A Gd1A Gd2A O1MA 90.58(11) 2_655 .
O3A Gd1A Gd2A N3A -107.5(12) 2_655 2_655
O3A Gd1A Gd2A N3A -8.0(12) . 2_655
O4A Gd1A Gd2A N3A 29.3(12) . 2_655
O1WA Gd1A Gd2A N3A -166.0(12) . 2_655
O1A Gd1A Gd2A N3A -57.6(12) . 2_655
O2A Gd1A Gd2A N3A 121.1(12) . 2_655
N1A Gd1A Gd2A N3A -105.5(17) . 2_655
N2A Gd1A Gd2A N3A 113.1(12) . 2_655
Gd1A Gd1A Gd2A N3A -57.6(12) 2_655 2_655
O3A Gd1A Gd2A N3A 124.30(19) 2_655 .
O3A Gd1A Gd2A N3A -136.3(2) . .
O4A Gd1A Gd2A N3A -98.88(18) . .
O1WA Gd1A Gd2A N3A 65.78(17) . .
O1A Gd1A Gd2A N3A 174.21(14) . .
O2A Gd1A Gd2A N3A -7.1(2) . .
N1A Gd1A Gd2A N3A 126.2(12) . .
N2A Gd1A Gd2A N3A -15.16(18) . .
Gd1A Gd1A Gd2A N3A 174.21(14) 2_655 .
O3A Gd1A Gd2A Gd1A -49.91(13) 2_655 2_655
O3A Gd1A Gd2A Gd1A 49.51(14) . 2_655
O4A Gd1A Gd2A Gd1A 86.91(12) . 2_655
O1WA Gd1A Gd2A Gd1A -108.43(10) . 2_655
O1A Gd1A Gd2A Gd1A 0.0 . 2_655
O2A Gd1A Gd2A Gd1A 178.69(15) . 2_655
N1A Gd1A Gd2A Gd1A -48.0(12) . 2_655
N2A Gd1A Gd2A Gd1A 170.63(12) . 2_655
O3A Gd1A O1A C1A -148.34(9) 2_655 .
O3A Gd1A O1A C1A 148.49(9) . .
O4A Gd1A O1A C1A 69.36(10) . .
O1WA Gd1A O1A C1A -77.88(11) . .
O2A Gd1A O1A C1A 178.46(17) . .
N1A Gd1A O1A C1A -3.93(12) . .
N2A Gd1A O1A C1A 12.60(16) . .
Gd1A Gd1A O1A C1A 180.0 2_655 .
Gd2A Gd1A O1A C1A 180.0 . .
O3A Gd1A O1A Gd1A 31.66(9) 2_655 2_655
O3A Gd1A O1A Gd1A -31.51(9) . 2_655
O4A Gd1A O1A Gd1A -110.64(10) . 2_655
O1WA Gd1A O1A Gd1A 102.12(11) . 2_655
O2A Gd1A O1A Gd1A -1.54(17) . 2_655
N1A Gd1A O1A Gd1A 176.07(12) . 2_655
N2A Gd1A O1A Gd1A -167.40(16) . 2_655
Gd2A Gd1A O1A Gd1A 0.0 . 2_655
O3A Gd2A O2A C22A 149.1(5) . .
O3A Gd2A O2A C22A -147.8(5) 2_655 .
O2A Gd2A O2A C22A -179.3(5) 2_655 .
O1MA Gd2A O2A C22A 73.4(5) 2_655 .
O1MA Gd2A O2A C22A -77.2(5) . .
N3A Gd2A O2A C22A 9.6(6) 2_655 .
N3A Gd2A O2A C22A -5.1(4) . .
Gd1A Gd2A O2A C22A -178.6(5) . .
Gd1A Gd2A O2A C22A -179.8(4) 2_655 .
O3A Gd2A O2A Gd1A -32.26(13) . .
O3A Gd2A O2A Gd1A 30.81(13) 2_655 .
O2A Gd2A O2A Gd1A -0.68(8) 2_655 .
O1MA Gd2A O2A Gd1A -108.03(15) 2_655 .
O1MA Gd2A O2A Gd1A 101.39(15) . .
N3A Gd2A O2A Gd1A -171.81(19) 2_655 .
N3A Gd2A O2A Gd1A 173.46(18) . .
Gd1A Gd2A O2A Gd1A -1.15(13) 2_655 .
O3A Gd1A O2A C22A 147.5(5) 2_655 .
O3A Gd1A O2A C22A -149.0(5) . .
O4A Gd1A O2A C22A -77.7(5) . .
O1WA Gd1A O2A C22A 70.7(4) . .
O1A Gd1A O2A C22A -179.2(4) . .
N1A Gd1A O2A C22A 4.5(6) . .
N2A Gd1A O2A C22A -8.8(4) . .
Gd1A Gd1A O2A C22A 179.8(4) 2_655 .
Gd2A Gd1A O2A C22A 178.6(5) . .
O3A Gd1A O2A Gd2A -31.09(13) 2_655 .
O3A Gd1A O2A Gd2A 32.41(13) . .
O4A Gd1A O2A Gd2A 103.73(15) . .
O1WA Gd1A O2A Gd2A -107.93(15) . .
O1A Gd1A O2A Gd2A 2.2(2) . .
N1A Gd1A O2A Gd2A -174.11(18) . .
N2A Gd1A O2A Gd2A 172.61(17) . .
Gd1A Gd1A O2A Gd2A 1.16(13) 2_655 .
O3A Gd1A O3A Gd1A -49.28(16) 2_655 2_655
O4A Gd1A O3A Gd1A 117.40(16) . 2_655
O1WA Gd1A O3A Gd1A -65.9(2) . 2_655
O1A Gd1A O3A Gd1A 32.21(10) . 2_655
O2A Gd1A O3A Gd1A -130.55(16) . 2_655
N1A Gd1A O3A Gd1A 74.5(2) . 2_655
N2A Gd1A O3A Gd1A 174.89(16) . 2_655
Gd2A Gd1A O3A Gd1A -97.88(16) . 2_655
O3A Gd1A O3A Gd2A 48.60(11) 2_655 .
O4A Gd1A O3A Gd2A -144.72(17) . .
O1WA Gd1A O3A Gd2A 32.0(2) . .
O1A Gd1A O3A Gd2A 130.08(13) . .
O2A Gd1A O3A Gd2A -32.68(13) . .
N1A Gd1A O3A Gd2A 172.37(17) . .
N2A Gd1A O3A Gd2A -87.2(2) . .
Gd1A Gd1A O3A Gd2A 97.88(16) 2_655 .
O3A Gd2A O3A Gd1A 48.70(12) 2_655 2_655
O2A Gd2A O3A Gd1A 130.00(15) . 2_655
O2A Gd2A O3A Gd1A -31.70(13) 2_655 2_655
O1MA Gd2A O3A Gd1A -139.96(16) 2_655 2_655
O1MA Gd2A O3A Gd1A 36.8(2) . 2_655
N3A Gd2A O3A Gd1A -84.1(2) 2_655 2_655
N3A Gd2A O3A Gd1A 170.88(18) . 2_655
Gd1A Gd2A O3A Gd1A 97.02(16) . 2_655
O3A Gd2A O3A Gd1A -48.32(11) 2_655 .
O2A Gd2A O3A Gd1A 32.98(13) . .
O2A Gd2A O3A Gd1A -128.72(16) 2_655 .
O1MA Gd2A O3A Gd1A 123.03(16) 2_655 .
O1MA Gd2A O3A Gd1A -60.2(2) . .
N3A Gd2A O3A Gd1A 178.85(17) 2_655 .
N3A Gd2A O3A Gd1A 73.9(2) . .
Gd1A Gd2A O3A Gd1A -97.02(16) 2_655 .
O3A Gd1A N1A C10A -129.4(4) 2_655 .
O3A Gd1A N1A C10A 137.0(4) . .
O4A Gd1A N1A C10A 92.6(4) . .
O1WA Gd1A N1A C10A -70.0(4) . .
O1A Gd1A N1A C10A 179.8(4) . .
O2A Gd1A N1A C10A -2.3(5) . .
N2A Gd1A N1A C10A 11.7(4) . .
Gd1A Gd1A N1A C10A -177.2(3) 2_655 .
Gd2A Gd1A N1A C10A -131.2(11) . .
O3A Gd1A N1A C9A 2.1(4) 2_655 .
O3A Gd1A N1A C9A -91.4(4) . .
O4A Gd1A N1A C9A -135.8(4) . .
O1WA Gd1A N1A C9A 61.5(3) . .
O1A Gd1A N1A C9A -48.6(3) . .
O2A Gd1A N1A C9A 129.2(3) . .
N2A Gd1A N1A C9A 143.2(4) . .
Gd1A Gd1A N1A C9A -45.6(4) 2_655 .
Gd2A Gd1A N1A C9A 0.4(15) . .
O3A Gd1A N2A C15A 150.1(3) 2_655 .
O3A Gd1A N2A C15A -116.4(4) . .
O4A Gd1A N2A C15A -57.8(4) . .
O1WA Gd1A N2A C15A 102.4(4) . .
O1A Gd1A N2A C15A 1.3(4) . .
O2A Gd1A N2A C15A -170.4(4) . .
N1A Gd1A N2A C15A 18.6(3) . .
Gd1A Gd1A N2A C15A -92.9(9) 2_655 .
Gd2A Gd1A N2A C15A -164.8(3) . .
O3A Gd1A N2A C16A -82.5(4) 2_655 .
O3A Gd1A N2A C16A 11.0(4) . .
O4A Gd1A N2A C16A 69.5(4) . .
O1WA Gd1A N2A C16A -130.2(4) . .
O1A Gd1A N2A C16A 128.7(3) . .
O2A Gd1A N2A C16A -43.0(3) . .
N1A Gd1A N2A C16A 146.0(4) . .
Gd1A Gd1A N2A C16A 34.5(11) 2_655 .
Gd2A Gd1A N2A C16A -37.5(4) . .
O3A Gd2A N3A C28A 145.9(4) . .
O3A Gd2A N3A C28A -120.8(4) 2_655 .
O2A Gd2A N3A C28A -173.3(5) . .
O2A Gd2A N3A C28A 1.4(6) 2_655 .
O1MA Gd2A N3A C28A 97.5(4) 2_655 .
O1MA Gd2A N3A C28A -65.5(4) . .
N3A Gd2A N3A C28A 16.9(3) 2_655 .
Gd1A Gd2A N3A C28A -168.3(4) . .
Gd1A Gd2A N3A C28A -113.6(11) 2_655 .
O3A Gd2A N3A C27A -85.8(4) . .
O3A Gd2A N3A C27A 7.6(5) 2_655 .
O2A Gd2A N3A C27A -45.0(4) . .
O2A Gd2A N3A C27A 129.7(4) 2_655 .
O1MA Gd2A N3A C27A -134.2(4) 2_655 .
O1MA Gd2A N3A C27A 62.9(4) . .
N3A Gd2A N3A C27A 145.2(5) 2_655 .
Gd1A Gd2A N3A C27A -40.0(4) . .
Gd1A Gd2A N3A C27A 14.8(14) 2_655 .
Gd1A O1A C1A C2A -148.0(3) 2_655 .
Gd1A O1A C1A C2A 32.0(3) . .
Gd1A O1A C1A C2A 32.0(3) 2_655 2_655
Gd1A O1A C1A C2A -148.0(3) . 2_655
O1A C1A C2A C3A -179.7(5) . .
C2A C1A C2A C3A 0.3(5) 2_655 .
O1A C1A C2A C9A -4.0(6) . .
C2A C1A C2A C9A 176.0(6) 2_655 .
C1A C2A C3A C4A -0.6(9) . .
C9A C2A C3A C4A -176.2(5) . .
C2A C3A C4A C3A 0.3(5) . 2_655
C2A C3A C4A C5A -179.7(5) . .
C3A C4A C5A C6A -117.5(7) 2_655 .
C3A C4A C5A C6A 62.5(7) . .
C3A C4A C5A C6A 62.5(7) 2_655 2_655
C3A C4A C5A C6A -117.5(7) . 2_655
C3A C4A C5A C8A -169.7(7) 2_655 2_655
C3A C4A C5A C8A 10.3(7) . 2_655
C3A C4A C5A C8A 10.3(7) 2_655 .
C3A C4A C5A C8A -169.7(7) . .
C3A C4A C5A C7A 124.9(7) 2_655 .
C3A C4A C5A C7A -55.1(7) . .
C3A C4A C5A C7A -55.1(7) 2_655 2_655
C3A C4A C5A C7A 124.9(7) . 2_655
C3A C2A C9A N1A 115.0(7) . .
C1A C2A C9A N1A -60.6(7) . .
C10A N1A C9A C2A -138.4(5) . .
Gd1A N1A C9A C2A 89.0(5) . .
C9A N1A C10A C15A -167.7(5) . .
Gd1A N1A C10A C15A -39.9(6) . .
C9A N1A C10A C11A 70.5(7) . .
Gd1A N1A C10A C11A -161.6(4) . .
N1A C10A C11A C12A 178.5(6) . .
C15A C10A C11A C12A 57.9(7) . .
C10A C11A C12A C13A -56.9(8) . .
C11A C12A C13A C14A 55.7(8) . .
C12A C13A C14A C15A -55.4(8) . .
C16A N2A C15A C10A -169.5(4) . .
Gd1A N2A C15A C10A -46.5(5) . .
C16A N2A C15A C14A 66.1(6) . .
Gd1A N2A C15A C14A -170.9(4) . .
N1A C10A C15A N2A 55.4(6) . .
C11A C10A C15A N2A 178.0(5) . .
N1A C10A C15A C14A -178.9(5) . .
C11A C10A C15A C14A -56.3(7) . .
C13A C14A C15A N2A 179.1(6) . .
C13A C14A C15A C10A 55.9(8) . .
C15A N2A C16A C17A -148.8(5) . .
Gd1A N2A C16A C17A 84.4(5) . .
N2A C16A C17A C18A 111.8(6) . .
N2A C16A C17A C22A -65.7(7) . .
C22A C17A C18A C19A -1.0(10) . .
C16A C17A C18A C19A -178.5(6) . .
C17A C18A C19A C20A -1.7(10) . .
C17A C18A C19A C23A 175.1(6) . .
C18A C19A C20A C21A 2.9(9) . .
C23A C19A C20A C21A -174.0(6) . .
C19A C20A C21A C22A -1.5(9) . .
C19A C20A C21A C27A 179.6(6) . .
Gd2A O2A C22A C21A 31.0(7) . .
Gd1A O2A C22A C21A -147.2(4) . .
Gd2A O2A C22A C17A -149.3(4) . .
Gd1A O2A C22A C17A 32.5(7) . .
C20A C21A C22A O2A 178.4(5) . .
C27A C21A C22A O2A -2.7(8) . .
C20A C21A C22A C17A -1.3(8) . .
C27A C21A C22A C17A 177.6(5) . .
C18A C17A C22A O2A -177.2(5) . .
C16A C17A C22A O2A 0.2(8) . .
C18A C17A C22A C21A 2.5(8) . .
C16A C17A C22A C21A 179.9(5) . .
C18A C19A C23A C24A 62.9(8) . .
C20A C19A C23A C24A -120.4(7) . .
C18A C19A C23A C25Q -127.2(10) . .
C20A C19A C23A C25Q 49.5(11) . .
C18A C19A C23A C24Q 113.7(11) . .
C20A C19A C23A C24Q -69.6(10) . .
C18A C19A C23A C26Q -0.4(12) . .
C20A C19A C23A C26Q 176.3(10) . .
C18A C19A C23A C25A -175.3(7) . .
C20A C19A C23A C25A 1.4(9) . .
C18A C19A C23A C26A -55.6(8) . .
C20A C19A C23A C26A 121.1(7) . .
C28A N3A C27A C21A -148.4(6) . .
Gd2A N3A C27A C21A 84.0(5) . .
C22A C21A C27A N3A -61.5(7) . .
C20A C21A C27A N3A 117.4(6) . .
C27A N3A C28A C28A -171.3(6) . 2_655
Gd2A N3A C28A C28A -47.4(8) . 2_655
C27A N3A C28A C29A 65.0(8) . .
Gd2A N3A C28A C29A -171.0(5) . .
N3A C28A C29A C30A 172.3(7) . .
C28A C28A C29A C30A 51.1(11) 2_655 .
C28A C29A C30A C30A -53.5(13) . 2_655
O5A N4A O4A Gd1A -157.9(9) . .
O6Q N4A O4A Gd1A -15.2(16) . .
O6A N4A O4A Gd1A 19.7(15) . .
O5Q N4A O4A Gd1A 158.3(11) . .
O3A Gd1A O4A N4A 32.5(8) 2_655 .
O3A Gd1A O4A N4A 15.5(7) . .
O1WA Gd1A O4A N4A -160.3(7) . .
O1A Gd1A O4A N4A 92.2(8) . .
O2A Gd1A O4A N4A -53.5(8) . .
N1A Gd1A O4A N4A 167.3(8) . .
N2A Gd1A O4A N4A -122.9(8) . .
Gd1A Gd1A O4A N4A 52.2(8) 2_655 .
Gd2A Gd1A O4A N4A -9.0(8) . .
O3A Gd2A O1MA C1MA -68.4(6) . .
O3A Gd2A O1MA C1MA -79.2(6) 2_655 .
O2A Gd2A O1MA C1MA -149.6(6) . .
O2A Gd2A O1MA C1MA -4.2(6) 2_655 .
O1MA Gd2A O1MA C1MA 105.4(6) 2_655 .
N3A Gd2A O1MA C1MA 71.2(6) 2_655 .
N3A Gd2A O1MA C1MA 139.7(6) . .
Gd1A Gd2A O1MA C1MA -105.6(6) . .
Gd1A Gd2A O1MA C1MA -44.8(6) 2_655 .
O4B Gd1B Gd2B O3B -51.52(18) . .
O3B Gd1B Gd2B O3B 99.8(2) 2_556 .
O1B Gd1B Gd2B O3B 49.39(15) . .
O2B Gd1B Gd2B O3B -130.0(2) . .
O1WB Gd1B Gd2B O3B 136.12(18) . .
N2B Gd1B Gd2B O3B -135.2(2) . .
N1B Gd1B Gd2B O3B -17.4(10) . .
Gd1B Gd1B Gd2B O3B 49.39(15) 2_556 .
O4B Gd1B Gd2B O3B -151.35(18) . 2_556
O1B Gd1B Gd2B O3B -50.44(14) . 2_556
O2B Gd1B Gd2B O3B 130.2(2) . 2_556
O3B Gd1B Gd2B O3B -99.8(2) . 2_556
O1WB Gd1B Gd2B O3B 36.28(18) . 2_556
N2B Gd1B Gd2B O3B 124.98(19) . 2_556
N1B Gd1B Gd2B O3B -117.3(10) . 2_556
Gd1B Gd1B Gd2B O3B -50.44(14) 2_556 2_556
O4B Gd1B Gd2B O7B -13.71(18) . .
O3B Gd1B Gd2B O7B 137.6(2) 2_556 .
O1B Gd1B Gd2B O7B 87.20(14) . .
O2B Gd1B Gd2B O7B -92.2(2) . .
O3B Gd1B Gd2B O7B 37.8(2) . .
O1WB Gd1B Gd2B O7B 173.93(19) . .
N2B Gd1B Gd2B O7B -97.38(19) . .
N1B Gd1B Gd2B O7B 20.4(10) . .
Gd1B Gd1B Gd2B O7B 87.20(14) 2_556 .
O4B Gd1B Gd2B O7B 145.83(17) . 2_556
O3B Gd1B Gd2B O7B -62.82(19) 2_556 2_556
O1B Gd1B Gd2B O7B -113.27(13) . 2_556
O2B Gd1B Gd2B O7B 67.3(2) . 2_556
O3B Gd1B Gd2B O7B -162.7(2) . 2_556
O1WB Gd1B Gd2B O7B -26.54(17) . 2_556
N2B Gd1B Gd2B O7B 62.15(18) . 2_556
N1B Gd1B Gd2B O7B 180(27) . 2_556
Gd1B Gd1B Gd2B O7B -113.27(13) 2_556 2_556
O4B Gd1B Gd2B O2B -101.32(15) . 2_556
O3B Gd1B Gd2B O2B 50.03(18) 2_556 2_556
O1B Gd1B Gd2B O2B -0.41(10) . 2_556
O2B Gd1B Gd2B O2B -179.81(5) . 2_556
O3B Gd1B Gd2B O2B -49.81(18) . 2_556
O1WB Gd1B Gd2B O2B 86.31(15) . 2_556
N2B Gd1B Gd2B O2B 175.01(16) . 2_556
N1B Gd1B Gd2B O2B -67.2(10) . 2_556
Gd1B Gd1B Gd2B O2B -0.41(10) 2_556 2_556
O4B Gd1B Gd2B O2B 78.49(18) . .
O3B Gd1B Gd2B O2B -130.2(2) 2_556 .
O1B Gd1B Gd2B O2B 179.40(15) . .
O3B Gd1B Gd2B O2B 130.0(2) . .
O1WB Gd1B Gd2B O2B -93.87(19) . .
N2B Gd1B Gd2B O2B -5.2(2) . .
N1B Gd1B Gd2B O2B 112.6(10) . .
Gd1B Gd1B Gd2B O2B 179.40(15) 2_556 .
O4B Gd1B Gd2B N3B -163.9(12) . 2_556
O3B Gd1B Gd2B N3B -12.6(12) 2_556 2_556
O1B Gd1B Gd2B N3B -63.0(12) . 2_556
O2B Gd1B Gd2B N3B 117.6(12) . 2_556
O3B Gd1B Gd2B N3B -112.4(12) . 2_556
O1WB Gd1B Gd2B N3B 23.7(12) . 2_556
N2B Gd1B Gd2B N3B 112.4(12) . 2_556
N1B Gd1B Gd2B N3B -129.9(16) . 2_556
Gd1B Gd1B Gd2B N3B -63.0(12) 2_556 2_556
O4B Gd1B Gd2B N3B 72.92(18) . .
O3B Gd1B Gd2B N3B -135.7(2) 2_556 .
O1B Gd1B Gd2B N3B 173.83(14) . .
O2B Gd1B Gd2B N3B -5.6(2) . .
O3B Gd1B Gd2B N3B 124.4(2) . .
O1WB Gd1B Gd2B N3B -99.44(18) . .
N2B Gd1B Gd2B N3B -10.75(19) . .
N1B Gd1B Gd2B N3B 107.0(10) . .
Gd1B Gd1B Gd2B N3B 173.83(14) 2_556 .
O4B Gd1B Gd2B Gd1B -100.91(11) . 2_556
O3B Gd1B Gd2B Gd1B 50.44(14) 2_556 2_556
O1B Gd1B Gd2B Gd1B 0.0 . 2_556
O2B Gd1B Gd2B Gd1B -179.40(15) . 2_556
O3B Gd1B Gd2B Gd1B -49.39(15) . 2_556
O1WB Gd1B Gd2B Gd1B 86.73(11) . 2_556
N2B Gd1B Gd2B Gd1B 175.42(13) . 2_556
N1B Gd1B Gd2B Gd1B -66.8(10) . 2_556
O4B Gd1B O1B C1B -80.73(14) . .
O3B Gd1B O1B C1B 148.21(10) 2_556 .
O2B Gd1B O1B C1B -179.30(18) . .
O3B Gd1B O1B C1B -148.59(10) . .
O1WB Gd1B O1B C1B 71.66(11) . .
N2B Gd1B O1B C1B 6.53(18) . .
N1B Gd1B O1B C1B -6.77(14) . .
Gd1B Gd1B O1B C1B 180.000(1) 2_556 .
Gd2B Gd1B O1B C1B 180.0 . .
O4B Gd1B O1B Gd1B 99.27(14) . 2_556
O3B Gd1B O1B Gd1B -31.79(10) 2_556 2_556
O2B Gd1B O1B Gd1B 0.70(18) . 2_556
O3B Gd1B O1B Gd1B 31.41(10) . 2_556
O1WB Gd1B O1B Gd1B -108.34(11) . 2_556
N2B Gd1B O1B Gd1B -173.47(18) . 2_556
N1B Gd1B O1B Gd1B 173.23(14) . 2_556
Gd2B Gd1B O1B Gd1B 0.0 . 2_556
O4B Gd1B O2B C22B 79.7(5) . .
O3B Gd1B O2B C22B -145.5(5) 2_556 .
O1B Gd1B O2B C22B -178.1(4) . .
O3B Gd1B O2B C22B 151.2(5) . .
O1WB Gd1B O2B C22B -76.4(5) . .
N2B Gd1B O2B C22B -1.9(4) . .
N1B Gd1B O2B C22B 13.2(6) . .
Gd1B Gd1B O2B C22B -177.6(4) 2_556 .
Gd2B Gd1B O2B C22B -177.1(5) . .
O4B Gd1B O2B Gd2B -103.23(16) . .
O3B Gd1B O2B Gd2B 31.59(13) 2_556 .
O1B Gd1B O2B Gd2B -1.0(3) . .
O3B Gd1B O2B Gd2B -31.73(13) . .
O1WB Gd1B O2B Gd2B 100.63(16) . .
N2B Gd1B O2B Gd2B 175.18(18) . .
N1B Gd1B O2B Gd2B -169.8(2) . .
Gd1B Gd1B O2B Gd2B -0.53(13) 2_556 .
O3B Gd2B O2B C22B -150.7(5) . .
O3B Gd2B O2B C22B 145.4(5) 2_556 .
O7B Gd2B O2B C22B -76.9(5) . .
O7B Gd2B O2B C22B 63.4(5) 2_556 .
O2B Gd2B O2B C22B 177.4(5) 2_556 .
N3B Gd2B O2B C22B 5.6(6) 2_556 .
N3B Gd2B O2B C22B -8.1(4) . .
Gd1B Gd2B O2B C22B 177.6(4) 2_556 .
Gd1B Gd2B O2B C22B 177.1(5) . .
O3B Gd2B O2B Gd1B 32.19(13) . .
O3B Gd2B O2B Gd1B -31.67(13) 2_556 .
O7B Gd2B O2B Gd1B 105.99(16) . .
O7B Gd2B O2B Gd1B -113.65(16) 2_556 .
O2B Gd2B O2B Gd1B 0.31(8) 2_556 .
N3B Gd2B O2B Gd1B -171.4(2) 2_556 .
N3B Gd2B O2B Gd1B 174.87(19) . .
Gd1B Gd2B O2B Gd1B 0.53(13) 2_556 .
O3B Gd2B O3B Gd1B -48.98(13) 2_556 2_556
O7B Gd2B O3B Gd1B 117.32(18) . 2_556
O7B Gd2B O3B Gd1B -70.1(3) 2_556 2_556
O2B Gd2B O3B Gd1B 32.24(13) 2_556 2_556
O2B Gd2B O3B Gd1B -129.17(16) . 2_556
N3B Gd2B O3B Gd1B 74.2(3) 2_556 2_556
N3B Gd2B O3B Gd1B 178.18(17) . 2_556
Gd1B Gd2B O3B Gd1B -96.96(16) . 2_556
O3B Gd2B O3B Gd1B 47.98(12) 2_556 .
O7B Gd2B O3B Gd1B -145.73(19) . .
O7B Gd2B O3B Gd1B 26.9(3) 2_556 .
O2B Gd2B O3B Gd1B 129.20(16) 2_556 .
O2B Gd2B O3B Gd1B -32.22(13) . .
N3B Gd2B O3B Gd1B 171.2(2) 2_556 .
N3B Gd2B O3B Gd1B -84.9(2) . .
Gd1B Gd2B O3B Gd1B 96.96(16) 2_556 .
O4B Gd1B O3B Gd2B 124.99(19) . .
O3B Gd1B O3B Gd2B -48.24(11) 2_556 .
O1B Gd1B O3B Gd2B -129.69(14) . .
O2B Gd1B O3B Gd2B 32.45(14) . .
O1WB Gd1B O3B Gd2B -66.1(2) . .
N2B Gd1B O3B Gd2B 74.1(2) . .
N1B Gd1B O3B Gd2B 177.15(17) . .
Gd1B Gd1B O3B Gd2B -97.96(16) 2_556 .
O4B Gd1B O3B Gd1B -137.05(19) . 2_556
O3B Gd1B O3B Gd1B 49.72(17) 2_556 2_556
O1B Gd1B O3B Gd1B -31.73(10) . 2_556
O2B Gd1B O3B Gd1B 130.41(17) . 2_556
O1WB Gd1B O3B Gd1B 31.9(2) . 2_556
N2B Gd1B O3B Gd1B 172.02(17) . 2_556
N1B Gd1B O3B Gd1B -84.9(2) . 2_556
Gd2B Gd1B O3B Gd1B 97.96(16) . 2_556
O4B Gd1B N1B C10B -68.0(4) . .
O3B Gd1B N1B C10B 147.8(4) 2_556 .
O1B Gd1B N1B C10B -171.2(4) . .
O2B Gd1B N1B C10B 2.1(6) . .
O3B Gd1B N1B C10B -118.2(4) . .
O1WB Gd1B N1B C10B 102.8(4) . .
N2B Gd1B N1B C10B 17.8(4) . .
Gd1B Gd1B N1B C10B -166.1(4) 2_556 .
Gd2B Gd1B N1B C10B -102.8(10) . .
O4B Gd1B N1B C9B 57.5(4) . .
O3B Gd1B N1B C9B -86.8(5) 2_556 .
O1B Gd1B N1B C9B -45.7(4) . .
O2B Gd1B N1B C9B 127.6(4) . .
O3B Gd1B N1B C9B 7.3(5) . .
O1WB Gd1B N1B C9B -131.8(4) . .
N2B Gd1B N1B C9B 143.3(5) . .
Gd1B Gd1B N1B C9B -40.6(5) 2_556 .
Gd2B Gd1B N1B C9B 22.7(13) . .
O4B Gd1B N2B C15B 92.8(4) . .
O3B Gd1B N2B C15B -126.5(4) 2_556 .
O1B Gd1B N2B C15B -0.8(5) . .
O2B Gd1B N2B C15B -177.3(4) . .
O3B Gd1B N2B C15B 141.0(4) . .
O1WB Gd1B N2B C15B -66.7(4) . .
N1B Gd1B N2B C15B 13.2(4) . .
Gd1B Gd1B N2B C15B -125.1(12) 2_556 .
Gd2B Gd1B N2B C15B -173.6(4) . .
O4B Gd1B N2B C16B -138.6(4) . .
O3B Gd1B N2B C16B 2.1(5) 2_556 .
O1B Gd1B N2B C16B 127.8(3) . .
O2B Gd1B N2B C16B -48.7(4) . .
O3B Gd1B N2B C16B -90.4(4) . .
O1WB Gd1B N2B C16B 61.8(4) . .
N1B Gd1B N2B C16B 141.8(4) . .
Gd1B Gd1B N2B C16B 3.5(16) 2_556 .
Gd2B Gd1B N2B C16B -45.1(4) . .
O3B Gd2B N3B C28B -120.5(5) . .
O3B Gd2B N3B C28B 145.0(4) 2_556 .
O7B Gd2B N3B C28B -58.0(5) . .
O7B Gd2B N3B C28B 99.3(5) 2_556 .
O2B Gd2B N3B C28B 1.9(6) 2_556 .
O2B Gd2B N3B C28B -173.2(5) . .
N3B Gd2B N3B C28B 16.3(4) 2_556 .
Gd1B Gd2B N3B C28B -109.2(13) 2_556 .
Gd1B Gd2B N3B C28B -169.3(4) . .
O3B Gd2B N3B C27B 8.1(5) . .
O3B Gd2B N3B C27B -86.3(4) 2_556 .
O7B Gd2B N3B C27B 70.7(4) . .
O7B Gd2B N3B C27B -132.0(4) 2_556 .
O2B Gd2B N3B C27B 130.5(4) 2_556 .
O2B Gd2B N3B C27B -44.5(4) . .
N3B Gd2B N3B C27B 145.0(5) 2_556 .
Gd1B Gd2B N3B C27B 19.4(15) 2_556 .
Gd1B Gd2B N3B C27B -40.7(4) . .
Gd1B O1B C1B C2B 33.6(4) 2_556 2_556
Gd1B O1B C1B C2B -146.4(4) . 2_556
Gd1B O1B C1B C2B -146.4(4) 2_556 .
Gd1B O1B C1B C2B 33.6(4) . .
O1B C1B C2B C3B -179.3(6) . .
C2B C1B C2B C3B 0.7(6) 2_556 .
O1B C1B C2B C9B -2.8(8) . .
C2B C1B C2B C9B 177.2(8) 2_556 .
C1B C2B C3B C4B -1.5(13) . .
C9B C2B C3B C4B -178.1(7) . .
C2B C3B C4B C3B 0.8(6) . 2_556
C2B C3B C4B C5B -179.2(6) . .
C3B C4B C5B C8B 7.1(11) 2_556 2_556
C3B C4B C5B C8B -172.9(11) . 2_556
C3B C4B C5B C8B -172.9(11) 2_556 .
C3B C4B C5B C8B 7.1(11) . .
C3B C4B C5B C6B 132.3(9) 2_556 2_556
C3B C4B C5B C6B -47.7(9) . 2_556
C3B C4B C5B C6B -47.7(9) 2_556 .
C3B C4B C5B C6B 132.3(9) . .
C3B C4B C5B C7B 67.7(10) 2_556 .
C3B C4B C5B C7B -112.3(10) . .
C3B C4B C5B C7B -112.3(10) 2_556 2_556
C3B C4B C5B C7B 67.7(10) . 2_556
C3B C2B C9B N1B 114.3(8) . .
C1B C2B C9B N1B -62.2(8) . .
C10B N1B C9B C2B -148.3(6) . .
Gd1B N1B C9B C2B 85.2(5) . .
C9B N1B C10B C15B -167.4(5) . .
Gd1B N1B C10B C15B -45.2(6) . .
C9B N1B C10B C11B 70.2(7) . .
Gd1B N1B C10B C11B -167.6(4) . .
N1B C10B C11B C12B 176.4(5) . .
C15B C10B C11B C12B 55.5(7) . .
C10B C11B C12B C13B -56.4(7) . .
C11B C12B C13B C14B 57.1(8) . .
C12B C13B C14B C15B -57.6(8) . .
C16B N2B C15B C10B -165.9(5) . .
Gd1B N2B C15B C10B -41.4(6) . .
C16B N2B C15B C14B 70.5(7) . .
Gd1B N2B C15B C14B -165.0(4) . .
N1B C10B C15B N2B 55.7(7) . .
C11B C10B C15B N2B 179.2(5) . .
N1B C10B C15B C14B -179.2(5) . .
C11B C10B C15B C14B -55.8(7) . .
C13B C14B C15B N2B 180.0(5) . .
C13B C14B C15B C10B 57.4(7) . .
C15B N2B C16B C17B -142.0(5) . .
Gd1B N2B C16B C17B 88.2(5) . .
N2B C16B C17B C22B -60.9(7) . .
N2B C16B C17B C18B 115.9(6) . .
C22B C17B C18B C19B -0.7(10) . .
C16B C17B C18B C19B -177.5(7) . .
C17B C18B C19B C20B 1.3(12) . .
C17B C18B C19B C23B -177.7(7) . .
C18B C19B C20B C21B -0.3(13) . .
C23B C19B C20B C21B 178.7(8) . .
C19B C20B C21B C22B -1.4(13) . .
C19B C20B C21B C27B -176.4(8) . .
Gd1B O2B C22B C17B 29.5(8) . .
Gd2B O2B C22B C17B -146.6(5) . .
Gd1B O2B C22B C21B -149.9(5) . .
Gd2B O2B C22B C21B 34.0(8) . .
C18B C17B C22B O2B 179.6(5) . .
C16B C17B C22B O2B -3.6(9) . .
C18B C17B C22B C21B -1.0(9) . .
C16B C17B C22B C21B 175.8(6) . .
C20B C21B C22B O2B -178.6(7) . .
C27B C21B C22B O2B -3.6(10) . .
C20B C21B C22B C17B 2.0(10) . .
C27B C21B C22B C17B 177.0(6) . .
C18B C19B C23B C26E -1.3(16) . .
C20B C19B C23B C26E 179.8(13) . .
C18B C19B C23B C24B -171.2(8) . .
C20B C19B C23B C24B 9.9(11) . .
C18B C19B C23B C25B 67.6(10) . .
C20B C19B C23B C25B -111.3(9) . .
C18B C19B C23B C24E -128.3(14) . .
C20B C19B C23B C24E 52.8(15) . .
C18B C19B C23B C25E 116.2(14) . .
C20B C19B C23B C25E -62.8(14) . .
C18B C19B C23B C26B -49.3(10) . .
C20B C19B C23B C26B 131.7(9) . .
C28B N3B C27B C21B -144.2(6) . .
Gd2B N3B C27B C21B 85.2(5) . .
C20B C21B C27B N3B 112.9(8) . .
C22B C21B C27B N3B -62.1(8) . .
C27B N3B C28B C29B 68.8(8) . .
Gd2B N3B C28B C29B -165.5(5) . .
C27B N3B C28B C28B -168.7(6) . 2_556
Gd2B N3B C28B C28B -43.1(7) . 2_556
N3B C28B C29B C30B 176.6(8) . .
C28B C28B C29B C30B 55.3(10) 2_556 .
C28B C29B C30B C30B -54.8(13) . 2_556
O5B N4B O4B Gd1B 5.5(15) . .
O6B N4B O4B Gd1B -178.7(11) . .
O6E N4B O4B Gd1B 149.9(12) . .
O5E N4B O4B Gd1B -35.5(15) . .
O3B Gd1B O4B N4B -116.0(8) 2_556 .
O1B Gd1B O4B N4B 165.6(9) . .
O2B Gd1B O4B N4B -49.3(9) . .
O3B Gd1B O4B N4B -124.0(9) . .
O1WB Gd1B O4B N4B 73.4(10) . .
N2B Gd1B O4B N4B 25.0(9) . .
N1B Gd1B O4B N4B 93.2(9) . .
Gd1B Gd1B O4B N4B -151.6(8) 2_556 .
Gd2B Gd1B O4B N4B -90.8(9) . .
O9B N5B O7B Gd2B -160.0(5) . .
O8B N5B O7B Gd2B 24.7(10) . .
O3B Gd2B O7B N5B 29.1(6) . .
O3B Gd2B O7B N5B 47.8(7) 2_556 .
O7B Gd2B O7B N5B -143.5(6) 2_556 .
O2B Gd2B O7B N5B 104.5(6) 2_556 .
O2B Gd2B O7B N5B -41.2(6) . .
N3B Gd2B O7B N5B -178.9(6) 2_556 .
N3B Gd2B O7B N5B -109.4(6) . .
Gd1B Gd2B O7B N5B 65.7(6) 2_556 .
Gd1B Gd2B O7B N5B 4.4(6) . .
