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#$Date: 2021-07-05 11:57:19 +0300 (Mon, 05 Jul 2021) $
#$Revision: 266989 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/39/1563925.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_1563925
loop_
_publ_author_name
'Molloy, Jennifer K.'
'Fedele, Lionel'
'Jarjayes, Olivier'
'Philouze, Christian'
'Imbert, Daniel'
'Thomas, Fabrice'
_publ_section_title
;
 Structural and spectroscopic investigations of redox active seven
 coordinate luminescent lanthanide complexes
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              609
_journal_page_last               617
_journal_paper_doi               10.1016/j.ica.2018.08.054
_journal_volume                  483
_journal_year                    2018
_chemical_formula_moiety         '2(C51 H75 Gd N4 O3), 2(C2 H3 N)'
_chemical_formula_sum            'C106 H156 Gd2 N10 O6'
_chemical_formula_weight         1980.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                92.94(3)
_cell_angle_beta                 109.29(3)
_cell_angle_gamma                112.25(3)
_cell_formula_units_Z            2
_cell_length_a                   16.392(3)
_cell_length_b                   17.851(4)
_cell_length_c                   20.793(4)
_cell_measurement_reflns_used    135841
_cell_measurement_temperature    200
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.258
_cell_volume                     5206(3)
_computing_cell_refinement       EvalCCD
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'APEX II'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker-AXS-enraf-nonius KappaAPEXII'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_collimation    'Montel optic'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            135841
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         1.258
_diffrn_source                   'Incoatec ISG250'
_diffrn_source_target            Mo
_diffrn_source_type              'Microfocus sealed tube'
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.633225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.1092 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.6332.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       block
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.010
_refine_diff_density_min         -1.948
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1194
_refine_ls_number_reflns         30053
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0221P)²+7.1523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0923
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24875
_reflns_number_total             30053
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2018-483-609.cif
_cod_data_source_block           Gd
_cod_original_cell_volume        5205(2)
_cod_database_code               1563925
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N6-C54'
 1.12 with sigma of 0.02
 N6-C54"
 1.12 with sigma of 0.02
 C54"-C55"
 1.44 with sigma of 0.02
 C54'-C55'
 1.44 with sigma of 0.02
 C55"-N6
 2.56 with sigma of 0.02
 C55'-N6
 2.56 with sigma of 0.02
 C37A-C36A
 1.55 with sigma of 0.02
 C38A-C36A
 1.55 with sigma of 0.02
 C36A-C39A
 1.55 with sigma of 0.02
 C30A-C28A
 1.55 with sigma of 0.02
 C28A-C29A
 1.55 with sigma of 0.02
 C31A-C28A
 1.55 with sigma of 0.02
 C47C-C44B
 1.5 with sigma of 0.02
 C31A-C30A
 2.45 with sigma of 0.02
 C47C-C45C
 2.45 with sigma of 0.02
 C47C-C46C
 2.45 with sigma of 0.02
3. Rigid bond restraints
 C47B, C46C, C46B, C45C, C45B, C47C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N6, C54", C54', C55", C55'
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N4A, C25A, C23A, C27A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C47C \\sim C46C \\sim C47B \\sim C45B \\sim C45C \\sim C46B: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C54" \\sim N6 \\sim C54' \\sim C55" \\sim C55': within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
N4A \\sim C25A \\sim C23A \\sim C27A: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C54") = Uanis(C54')
Uanis(C46B) = Uanis(C47C)
5. Others
 Sof(C45C)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C46C)=Sof(H46D)=Sof(H46E)=
 Sof(H46F)=Sof(C47C)=Sof(H47D)=Sof(H47E)=Sof(H47F)=1-FVAR(1)
 Sof(C46B)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C45B)=Sof(H45A)=Sof(H45B)=
 Sof(H45C)=Sof(C47B)=Sof(H47A)=Sof(H47B)=Sof(H47C)=FVAR(1)
 Sof(C54")=Sof(C55")=Sof(H55A)=Sof(H55B)=Sof(H55C)=1-FVAR(2)
 Sof(C55')=Sof(H55D)=Sof(H55E)=Sof(H55F)=Sof(C54')=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C25B(H25A,H25B), C23A(H23C,H23D), C24B(H24A,H24B), C27A(H27C,H27D), C26A(H26C,
 H26D), C22A(H22C,H22D), C22B(H22A,H22B), C23B(H23A,H23B), C26B(H26A,H26B),
 C27B(H27A,H27B), C25A(H25C,H25D), C24A(H24C,H24D)
6.b Aromatic/amide H refined with riding coordinates:
 C12B(H12B), C5A(H5A), C7A(H7A), C14B(H14B), C7B(H7B), C21A(H21A), C19A(H19A),
 C3B(H3B), C10B(H10B), C3A(H3A), C12A(H12A), C10A(H10A), C19B(H19B), C14A(H14A),
  C21B(H21B), C5B(H5B), C17A(H17A), C17B(H17B)
6.c Idealised Me refined as rotating group:
 C37B(H37A,H37B,H37C), C51A(H51D,H51E,H51F), C42A(H42D,H42E,H42F), C41B(H41A,
 H41B,H41C), C50B(H50A,H50B,H50C), C35A(H35A,H35B,H35C), C32B(H32A,H32B,H32C),
 C41A(H41D,H41E,H41F), C49B(H49A,H49B,H49C), C43A(H43D,H43E,H43F), C43B(H43A,
 H43B,H43C), C34B(H34A,H34B,H34C), C53(H53A,H53B,H53C), C33B(H33A,H33B,H33C),
 C51B(H51A,H51B,H51C), C33A(H33D,H33E,H33F), C45A(H45G,H45H,H45I), C39A(H39A,
 H39B,H39C), C36B(H36A,H36B,H36C), C29B(H29A,H29B,H29C), C49A(H49D,H49E,H49F),
 C42B(H42A,H42B,H42C), C50A(H50D,H50E,H50F), C34A(H34D,H34E,H34F), C46A(H46G,
 H46H,H46I), C31A(H31D,H31E,H31F), C38B(H38A,H38B,H38C), C31B(H31A,H31B,H31C),
 C30A(H30D,H30E,H30F), C46B(H46A,H46B,H46C), C30B(H30A,H30B,H30C), C45B(H45A,
 H45B,H45C), C47B(H47A,H47B,H47C), C55"(H55A,H55B,H55C), C45C(H45D,H45E,H45F),
 C46C(H46D,H46E,H46F), C47C(H47D,H47E,H47F), C55'(H55D,H55E,H55F), C38A(H38D,
 H38E,H38F), C37A(H37D,H37E,H37F), C29A(H29D,H29E,H29F), C47A(H47G,H47H,H47I)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1B Gd 0.28583(2) 0.61139(2) 0.43327(2) 0.02000(3) Uani 1 1 d . . . . .
Gd1A Gd 0.25335(2) 0.89198(2) 0.07279(2) 0.01951(3) Uani 1 1 d . . . . .
O3A O 0.11103(13) 0.80199(11) 0.06417(11) 0.0298(4) Uani 1 1 d . . . . .
O3B O 0.43300(13) 0.70482(11) 0.45771(11) 0.0283(4) Uani 1 1 d . . . . .
O2B O 0.31152(13) 0.59564(11) 0.54220(9) 0.0270(4) Uani 1 1 d . . . . .
O1B O 0.23375(14) 0.70629(11) 0.44094(9) 0.0275(4) Uani 1 1 d . . . . .
O1A O 0.20452(13) 0.89766(11) -0.03902(9) 0.0268(4) Uani 1 1 d . . . . .
O2A O 0.31476(14) 0.80310(11) 0.06352(9) 0.0267(4) Uani 1 1 d . . . . .
N4A N 0.36312(16) 1.03647(13) 0.17649(11) 0.0259(4) Uani 1 1 d . U . . .
N4B N 0.19214(17) 0.47612(13) 0.32223(11) 0.0292(5) Uani 1 1 d . . . . .
N1A N 0.38814(15) 0.99761(13) 0.04950(11) 0.0234(4) Uani 1 1 d . . . . .
N2B N 0.13723(16) 0.50249(13) 0.43707(11) 0.0267(4) Uani 1 1 d . . . . .
N1B N 0.22975(16) 0.64654(13) 0.31459(11) 0.0270(4) Uani 1 1 d . . . . .
N3A N 0.16222(16) 0.97156(12) 0.08958(12) 0.0267(4) Uani 1 1 d . . . . .
N2A N 0.33053(17) 0.86985(13) 0.19286(12) 0.0270(4) Uani 1 1 d . . . . .
C25B C 0.1081(2) 0.41535(16) 0.33230(15) 0.0359(6) Uani 1 1 d . . . . .
H25A H 0.1268 0.3786 0.3604 0.043 Uiso 1 1 calc R . . . .
H25B H 0.0603 0.3823 0.2875 0.043 Uiso 1 1 calc R . . . .
N3B N 0.38597(17) 0.53811(13) 0.42206(12) 0.0278(4) Uani 1 1 d . . . . .
N6 N 0.8835(3) 0.2598(4) 0.3027(3) 0.0956(16) Uani 1 1 d D U . . .
C2B C 0.18407(18) 0.75744(15) 0.33923(13) 0.0244(5) Uani 1 1 d . . . . .
C37B C 0.0448(2) 0.3773(2) 0.69458(18) 0.0420(7) Uani 1 1 d . . . . .
H37A H 0.0029 0.3987 0.6660 0.063 Uiso 1 1 calc GR . . . .
H37B H 0.0210 0.3541 0.7288 0.063 Uiso 1 1 calc GR . . . .
H37C H 0.0480 0.3353 0.6661 0.063 Uiso 1 1 calc GR . . . .
C23A C 0.4389(2) 1.09303(16) 0.15535(15) 0.0315(5) Uani 1 1 d . U . . .
H23C H 0.4931 1.1289 0.1965 0.038 Uiso 1 1 calc R . . . .
H23D H 0.4151 1.1275 0.1272 0.038 Uiso 1 1 calc R . . . .
C12B C 0.28193(19) 0.54554(15) 0.70200(13) 0.0263(5) Uani 1 1 d . . . . .
H12B H 0.3178 0.5590 0.7495 0.032 Uiso 1 1 calc R . . . .
C24B C 0.0659(2) 0.45817(18) 0.36761(14) 0.0327(6) Uani 1 1 d . . . . .
H24A H 0.0490 0.4966 0.3408 0.039 Uiso 1 1 calc R . . . .
H24B H 0.0088 0.4179 0.3712 0.039 Uiso 1 1 calc R . . . .
C5A C 0.18201(19) 0.95624(16) -0.20628(13) 0.0275(5) Uani 1 1 d . . . . .
H5A H 0.1357 0.9449 -0.2505 0.033 Uiso 1 1 calc R . . . .
C8B C 0.27259(17) 0.56428(14) 0.58587(12) 0.0227(4) Uani 1 1 d . . . . .
C51A C -0.1232(2) 0.55378(18) 0.0146(2) 0.0473(8) Uani 1 1 d . . . . .
H51D H -0.1468 0.5533 0.0512 0.071 Uiso 1 1 calc GR . . . .
H51E H -0.1085 0.5070 0.0107 0.071 Uiso 1 1 calc GR . . . .
H51F H -0.1709 0.5511 -0.0285 0.071 Uiso 1 1 calc GR . . . .
C27A C 0.2999(2) 1.07588(16) 0.18194(15) 0.0319(6) Uani 1 1 d . U . . .
H27C H 0.3373 1.1349 0.1990 0.038 Uiso 1 1 calc R . . . .
H27D H 0.2722 1.0541 0.2153 0.038 Uiso 1 1 calc R . . . .
C26A C 0.2207(2) 1.06072(15) 0.11249(16) 0.0305(5) Uani 1 1 d . . . . .
H26C H 0.1821 1.0889 0.1172 0.037 Uiso 1 1 calc R . . . .
H26D H 0.2475 1.0819 0.0785 0.037 Uiso 1 1 calc R . . . .
C15A C 0.02436(18) 0.79184(15) 0.05418(14) 0.0248(5) Uani 1 1 d . . . . .
C7A C 0.39515(17) 1.01787(15) -0.00723(13) 0.0238(4) Uani 1 1 d . . . . .
H7A H 0.4549 1.0550 -0.0041 0.029 Uiso 1 1 calc R . . . .
C13B C 0.32667(17) 0.58383(14) 0.65916(12) 0.0231(4) Uani 1 1 d . . . . .
C1A C 0.22579(18) 0.93153(14) -0.08863(13) 0.0224(4) Uani 1 1 d . . . . .
C9A C 0.37159(19) 0.75644(15) 0.16652(13) 0.0254(5) Uani 1 1 d . . . . .
C1B C 0.19787(17) 0.75491(14) 0.41010(13) 0.0220(4) Uani 1 1 d . . . . .
C22A C 0.47035(18) 1.04438(17) 0.11423(14) 0.0283(5) Uani 1 1 d . . . . .
H22C H 0.5233 1.0816 0.1039 0.034 Uiso 1 1 calc R . . . .
H22D H 0.4904 1.0070 0.1407 0.034 Uiso 1 1 calc R . . . .
C14B C 0.11464(18) 0.48012(16) 0.48885(13) 0.0279(5) Uani 1 1 d . . . . .
H14B H 0.0523 0.4420 0.4782 0.034 Uiso 1 1 calc R . . . .
C22B C 0.2291(2) 0.59143(17) 0.25962(14) 0.0322(6) Uani 1 1 d . . . . .
H22A H 0.2925 0.5944 0.2699 0.039 Uiso 1 1 calc R . . . .
H22B H 0.2087 0.6077 0.2154 0.039 Uiso 1 1 calc R . . . .
C23B C 0.1606(2) 0.50409(17) 0.25597(14) 0.0349(6) Uani 1 1 d . . . . .
H23A H 0.0977 0.5021 0.2463 0.042 Uiso 1 1 calc R . . . .
H23B H 0.1566 0.4670 0.2182 0.042 Uiso 1 1 calc R . . . .
C20A C -0.05134(18) 0.71109(15) 0.03844(14) 0.0258(5) Uani 1 1 d . . . . .
C7B C 0.20089(19) 0.70280(16) 0.29644(13) 0.0267(5) Uani 1 1 d . . . . .
H7B H 0.1895 0.7091 0.2506 0.032 Uiso 1 1 calc R . . . .
C8A C 0.34770(18) 0.75281(14) 0.09398(13) 0.0231(4) Uani 1 1 d . . . . .
C21A C 0.07349(19) 0.94596(15) 0.07757(14) 0.0278(5) Uani 1 1 d . . . . .
H21A H 0.0519 0.9867 0.0809 0.033 Uiso 1 1 calc R . . . .
C2A C 0.32005(17) 0.98922(15) -0.07578(13) 0.0227(4) Uani 1 1 d . . . . .
C11B C 0.18600(19) 0.48764(16) 0.67908(13) 0.0268(5) Uani 1 1 d . . . . .
C19A C -0.14097(19) 0.70554(16) 0.03036(15) 0.0296(5) Uani 1 1 d . . . . .
H19A H -0.1899 0.6529 0.0198 0.036 Uiso 1 1 calc R . . . .
C4A C 0.2750(2) 1.01518(16) -0.19345(14) 0.0279(5) Uani 1 1 d . . . . .
C6A C 0.15515(18) 0.91409(14) -0.15714(13) 0.0240(5) Uani 1 1 d . . . . .
C15B C 0.51914(18) 0.71873(15) 0.46329(13) 0.0241(5) Uani 1 1 d . . . . .
C13A C 0.36394(18) 0.69401(15) 0.05613(13) 0.0242(5) Uani 1 1 d . . . . .
C35B C 0.1446(2) 0.44760(18) 0.73114(14) 0.0326(6) Uani 1 1 d . . . . .
N5 N 0.2566(3) 0.2435(3) 0.2284(2) 0.0845(13) Uani 1 1 d . . . . .
C3B C 0.14175(19) 0.80743(16) 0.30513(14) 0.0286(5) Uani 1 1 d . . . . .
H3B H 0.1330 0.8082 0.2587 0.034 Uiso 1 1 calc R . . . .
C42A C 0.2398(2) 0.67215(18) -0.06292(15) 0.0335(6) Uani 1 1 d . . . . .
H42D H 0.1995 0.6188 -0.0587 0.050 Uiso 1 1 calc GR . . . .
H42E H 0.2299 0.6726 -0.1110 0.050 Uiso 1 1 calc GR . . . .
H42F H 0.2247 0.7136 -0.0449 0.050 Uiso 1 1 calc GR . . . .
C40B C 0.43241(18) 0.64417(15) 0.68835(13) 0.0254(5) Uani 1 1 d . . . . .
C41B C 0.4776(2) 0.65898(19) 0.76767(15) 0.0373(6) Uani 1 1 d . . . . .
H41A H 0.4455 0.6825 0.7878 0.056 Uiso 1 1 calc GR . . . .
H41B H 0.5436 0.6963 0.7833 0.056 Uiso 1 1 calc GR . . . .
H41C H 0.4718 0.6074 0.7817 0.056 Uiso 1 1 calc GR . . . .
C40A C 0.34435(19) 0.69051(16) -0.02161(13) 0.0261(5) Uani 1 1 d . . . . .
C9B C 0.17539(18) 0.50771(15) 0.56193(13) 0.0260(5) Uani 1 1 d . . . . .
C26B C 0.3284(2) 0.44932(16) 0.39375(16) 0.0329(6) Uani 1 1 d . . . . .
H26A H 0.2943 0.4248 0.4230 0.039 Uiso 1 1 calc R . . . .
H26B H 0.3691 0.4221 0.3922 0.039 Uiso 1 1 calc R . . . .
C6B C 0.16915(17) 0.80433(14) 0.44563(13) 0.0231(4) Uani 1 1 d . . . . .
C10B C 0.13446(19) 0.47086(16) 0.60859(14) 0.0283(5) Uani 1 1 d . . . . .
H10B H 0.0705 0.4340 0.5912 0.034 Uiso 1 1 calc R . . . .
C27B C 0.2586(2) 0.43898(17) 0.32098(15) 0.0354(6) Uani 1 1 d . . . . .
H27A H 0.2935 0.4651 0.2926 0.042 Uiso 1 1 calc R . . . .
H27B H 0.2227 0.3806 0.3001 0.042 Uiso 1 1 calc R . . . .
C16A C 0.00213(19) 0.86124(15) 0.05938(14) 0.0263(5) Uani 1 1 d . . . . .
C20B C 0.59101(18) 0.80084(16) 0.47766(14) 0.0259(5) Uani 1 1 d . . . . .
C25A C 0.4050(2) 1.01501(17) 0.24326(14) 0.0329(6) Uani 1 1 d . U . . .
H25C H 0.4159 1.0561 0.2812 0.039 Uiso 1 1 calc R . . . .
H25D H 0.4661 1.0157 0.2476 0.039 Uiso 1 1 calc R . . . .
C51 C 0.1789(2) 0.79998(16) 0.52103(14) 0.0277(5) Uani 1 1 d . . . . .
C4B C 0.11309(19) 0.85503(16) 0.33870(15) 0.0289(5) Uani 1 1 d . . . . .
C50B C 0.4898(3) 0.8729(2) 0.4204(2) 0.0453(8) Uani 1 1 d . . . . .
H50A H 0.5113 0.8739 0.3826 0.068 Uiso 1 1 calc GR . . . .
H50B H 0.4763 0.9201 0.4262 0.068 Uiso 1 1 calc GR . . . .
H50C H 0.4330 0.8233 0.4104 0.068 Uiso 1 1 calc GR . . . .
C24A C 0.3406(2) 0.93043(18) 0.24878(14) 0.0333(6) Uani 1 1 d . . . . .
H24C H 0.3684 0.9184 0.2937 0.040 Uiso 1 1 calc R . . . .
H24D H 0.2789 0.9285 0.2437 0.040 Uiso 1 1 calc R . . . .
C3A C 0.34262(19) 1.02926(16) -0.12824(14) 0.0266(5) Uani 1 1 d . . . . .
H3A H 0.4052 1.0664 -0.1185 0.032 Uiso 1 1 calc R . . . .
C35A C 0.0450(2) 0.76918(18) -0.15647(17) 0.0434(8) Uani 1 1 d . . . . .
H35A H 0.0709 0.7464 -0.1833 0.065 Uiso 1 1 calc GR . . . .
H35B H -0.0205 0.7325 -0.1678 0.065 Uiso 1 1 calc GR . . . .
H35C H 0.0804 0.7759 -0.1078 0.065 Uiso 1 1 calc GR . . . .
C48A C -0.03280(19) 0.63378(15) 0.03125(16) 0.0301(5) Uani 1 1 d . . . . .
C12A C 0.3997(2) 0.64307(16) 0.09206(15) 0.0295(5) Uani 1 1 d . . . . .
H12A H 0.4078 0.6037 0.0668 0.035 Uiso 1 1 calc R . . . .
C10A C 0.4102(2) 0.70402(17) 0.20024(15) 0.0304(5) Uani 1 1 d . . . . .
H10A H 0.4262 0.7084 0.2480 0.036 Uiso 1 1 calc R . . . .
C16B C 0.54414(19) 0.65168(16) 0.45496(14) 0.0267(5) Uani 1 1 d . . . . .
C32B C 0.2830(2) 0.8262(2) 0.56845(16) 0.0396(7) Uani 1 1 d . . . . .
H32A H 0.3073 0.7911 0.5522 0.059 Uiso 1 1 calc GR . . . .
H32B H 0.2872 0.8214 0.6151 0.059 Uiso 1 1 calc GR . . . .
H32C H 0.3197 0.8825 0.5678 0.059 Uiso 1 1 calc GR . . . .
C19B C 0.6807(2) 0.81095(18) 0.48067(16) 0.0321(6) Uani 1 1 d . . . . .
H19B H 0.7267 0.8646 0.4890 0.038 Uiso 1 1 calc R . . . .
C14A C 0.3642(2) 0.81666(16) 0.21085(13) 0.0282(5) Uani 1 1 d . . . . .
H14A H 0.3865 0.8168 0.2582 0.034 Uiso 1 1 calc R . . . .
C41A C 0.3662(2) 0.6240(2) -0.05257(16) 0.0378(6) Uani 1 1 d . . . . .
H41D H 0.4320 0.6353 -0.0286 0.057 Uiso 1 1 calc GR . . . .
H41E H 0.3536 0.6242 -0.1010 0.057 Uiso 1 1 calc GR . . . .
H41F H 0.3268 0.5708 -0.0475 0.057 Uiso 1 1 calc GR . . . .
C49B C 0.6540(3) 0.95791(19) 0.5033(2) 0.0514(9) Uani 1 1 d . . . . .
H49A H 0.7046 0.9616 0.5450 0.077 Uiso 1 1 calc GR . . . .
H49B H 0.6363 1.0025 0.5095 0.077 Uiso 1 1 calc GR . . . .
H49C H 0.6751 0.9615 0.4652 0.077 Uiso 1 1 calc GR . . . .
C21B C 0.4757(2) 0.56634(16) 0.43514(14) 0.0283(5) Uani 1 1 d . . . . .
H21B H 0.4993 0.5272 0.4314 0.034 Uiso 1 1 calc R . . . .
C5B C 0.12828(18) 0.85198(16) 0.40883(15) 0.0278(5) Uani 1 1 d . . . . .
H5B H 0.1096 0.8842 0.4322 0.033 Uiso 1 1 calc R . . . .
C11A C 0.4246(2) 0.64655(17) 0.16413(15) 0.0305(5) Uani 1 1 d . . . . .
C43A C 0.4096(2) 0.77406(19) -0.03096(16) 0.0363(6) Uani 1 1 d . . . . .
H43D H 0.3931 0.8165 -0.0167 0.054 Uiso 1 1 calc GR . . . .
H43E H 0.4018 0.7711 -0.0790 0.054 Uiso 1 1 calc GR . . . .
H43F H 0.4747 0.7867 -0.0030 0.054 Uiso 1 1 calc GR . . . .
C52 C 0.2665(3) 0.2297(3) 0.2820(3) 0.0584(10) Uani 1 1 d . . . . .
C44A C -0.2657(2) 0.75861(18) 0.02700(16) 0.0323(6) Uani 1 1 d . . . . .
C48B C 0.56780(19) 0.87525(15) 0.48775(15) 0.0290(5) Uani 1 1 d . . . . .
C43B C 0.4450(2) 0.72867(16) 0.66836(16) 0.0368(6) Uani 1 1 d . . . . .
H43A H 0.4205 0.7218 0.6186 0.055 Uiso 1 1 calc GR . . . .
H43B H 0.5114 0.7656 0.6870 0.055 Uiso 1 1 calc GR . . . .
H43C H 0.4109 0.7512 0.6870 0.055 Uiso 1 1 calc GR . . . .
C34B C 0.1436(3) 0.8570(2) 0.54986(18) 0.0423(7) Uani 1 1 d . . . . .
H34A H 0.1816 0.9132 0.5500 0.064 Uiso 1 1 calc GR . . . .
H34B H 0.1489 0.8510 0.5965 0.064 Uiso 1 1 calc GR . . . .
H34C H 0.0783 0.8424 0.5212 0.064 Uiso 1 1 calc GR . . . .
C53 C 0.2807(5) 0.2136(4) 0.3513(3) 0.0943(19) Uani 1 1 d . . . . .
H53A H 0.2414 0.1567 0.3485 0.141 Uiso 1 1 calc GR . . . .
H53B H 0.2639 0.2486 0.3759 0.141 Uiso 1 1 calc GR . . . .
H53C H 0.3464 0.2246 0.3755 0.141 Uiso 1 1 calc GR . . . .
C33B C 0.1172(3) 0.71121(19) 0.52408(19) 0.0458(8) Uani 1 1 d . . . . .
H33A H 0.0519 0.6964 0.4953 0.069 Uiso 1 1 calc GR . . . .
H33B H 0.1228 0.7082 0.5712 0.069 Uiso 1 1 calc GR . . . .
H33C H 0.1386 0.6737 0.5076 0.069 Uiso 1 1 calc GR . . . .
C51B C 0.5342(3) 0.87431(19) 0.54818(19) 0.0424(7) Uani 1 1 d . . . . .
H51A H 0.4785 0.8241 0.5390 0.064 Uiso 1 1 calc GR . . . .
H51B H 0.5193 0.9208 0.5531 0.064 Uiso 1 1 calc GR . . . .
H51C H 0.5838 0.8774 0.5903 0.064 Uiso 1 1 calc GR . . . .
C33A C -0.0114(2) 0.8381(2) -0.25050(18) 0.0462(8) Uani 1 1 d . . . . .
H33D H -0.0129 0.8890 -0.2622 0.069 Uiso 1 1 calc GR . . . .
H33E H -0.0748 0.7986 -0.2588 0.069 Uiso 1 1 calc GR . . . .
H33F H 0.0141 0.8169 -0.2787 0.069 Uiso 1 1 calc GR . . . .
C18A C -0.16363(19) 0.77324(17) 0.03682(14) 0.0281(5) Uani 1 1 d . . . . .
C45A C -0.2721(2) 0.8386(2) 0.04959(18) 0.0406(7) Uani 1 1 d . . . . .
H45G H -0.2293 0.8629 0.0970 0.061 Uiso 1 1 calc GR . . . .
H45H H -0.3360 0.8265 0.0456 0.061 Uiso 1 1 calc GR . . . .
H45I H -0.2549 0.8766 0.0202 0.061 Uiso 1 1 calc GR . . . .
C18B C 0.7064(2) 0.7457(2) 0.47199(16) 0.0340(6) Uani 1 1 d . . . . .
C36A C 0.4634(2) 0.58664(19) 0.19796(17) 0.0380(7) Uani 1 1 d D . . . .
C28A C 0.3009(2) 1.06421(19) -0.24810(15) 0.0362(6) Uani 1 1 d D . . . .
C32A C 0.05169(19) 0.85376(17) -0.17329(15) 0.0315(5) Uani 1 1 d . . . . .
C17A C -0.09085(19) 0.85038(17) 0.05101(14) 0.0284(5) Uani 1 1 d . . . . .
H17A H -0.1033 0.8967 0.0552 0.034 Uiso 1 1 calc R . . . .
C39A C 0.5014(3) 0.6097(2) 0.27740(19) 0.0508(9) Uani 1 1 d D . . . .
H39A H 0.4501 0.6044 0.2920 0.076 Uiso 1 1 calc GR . . . .
H39B H 0.5489 0.6657 0.2929 0.076 Uiso 1 1 calc GR . . . .
H39C H 0.5292 0.5734 0.2971 0.076 Uiso 1 1 calc GR . . . .
C36B C 0.1379(2) 0.5134(2) 0.77704(17) 0.0448(8) Uani 1 1 d . . . . .
H36A H 0.0973 0.5358 0.7484 0.067 Uiso 1 1 calc GR . . . .
H36B H 0.2003 0.5569 0.8015 0.067 Uiso 1 1 calc GR . . . .
H36C H 0.1121 0.4888 0.8099 0.067 Uiso 1 1 calc GR . . . .
C29B C 0.0466(4) 0.9613(3) 0.3489(2) 0.0629(11) Uani 1 1 d . . . . .
H29A H 0.0073 0.9283 0.3714 0.094 Uiso 1 1 calc GR . . . .
H29B H 0.0162 0.9927 0.3227 0.094 Uiso 1 1 calc GR . . . .
H29C H 0.1073 0.9983 0.3833 0.094 Uiso 1 1 calc GR . . . .
C17B C 0.6368(2) 0.66667(18) 0.45957(15) 0.0314(5) Uani 1 1 d . . . . .
H17B H 0.6516 0.6219 0.4541 0.038 Uiso 1 1 calc R . . . .
C49A C 0.0411(3) 0.6341(2) 0.0998(2) 0.0468(8) Uani 1 1 d . . . . .
H49D H 0.0179 0.6354 0.1365 0.070 Uiso 1 1 calc GR . . . .
H49E H 0.0998 0.6820 0.1106 0.070 Uiso 1 1 calc GR . . . .
H49F H 0.0517 0.5851 0.0953 0.070 Uiso 1 1 calc GR . . . .
C42B C 0.4867(2) 0.6080(2) 0.65811(17) 0.0384(6) Uani 1 1 d . . . . .
H42A H 0.4764 0.5542 0.6686 0.058 Uiso 1 1 calc GR . . . .
H42B H 0.5535 0.6436 0.6783 0.058 Uiso 1 1 calc GR . . . .
H42C H 0.4641 0.6037 0.6086 0.058 Uiso 1 1 calc GR . . . .
C50A C 0.0029(3) 0.63114(19) -0.0278(2) 0.0440(8) Uani 1 1 d . . . . .
H50D H 0.0119 0.5814 -0.0331 0.066 Uiso 1 1 calc GR . . . .
H50E H 0.0623 0.6782 -0.0169 0.066 Uiso 1 1 calc GR . . . .
H50F H -0.0432 0.6321 -0.0703 0.066 Uiso 1 1 calc GR . . . .
C44B C 0.8058(2) 0.7606(2) 0.4739(2) 0.0479(8) Uani 1 1 d D . . . .
C34A C 0.0114(2) 0.8907(3) -0.1298(2) 0.0508(9) Uani 1 1 d . . . . .
H34D H 0.0491 0.8998 -0.0813 0.076 Uiso 1 1 calc GR . . . .
H34E H -0.0532 0.8531 -0.1391 0.076 Uiso 1 1 calc GR . . . .
H34F H 0.0130 0.9423 -0.1419 0.076 Uiso 1 1 calc GR . . . .
C28B C 0.0610(2) 0.9047(2) 0.29974(17) 0.0379(6) Uani 1 1 d . . . . .
C46A C -0.3300(2) 0.7237(2) -0.0502(2) 0.0485(8) Uani 1 1 d . . . . .
H46G H -0.3070 0.7621 -0.0775 0.073 Uiso 1 1 calc GR . . . .
H46H H -0.3939 0.7151 -0.0568 0.073 Uiso 1 1 calc GR . . . .
H46I H -0.3292 0.6720 -0.0644 0.073 Uiso 1 1 calc GR . . . .
C31A C 0.3424(4) 1.1572(2) -0.2186(2) 0.0639(12) Uani 1 1 d D . . . .
H31D H 0.2962 1.1696 -0.2070 0.096 Uiso 1 1 calc GR . . . .
H31E H 0.3580 1.1876 -0.2528 0.096 Uiso 1 1 calc GR . . . .
H31F H 0.3988 1.1724 -0.1776 0.096 Uiso 1 1 calc GR . . . .
C38B C 0.2086(3) 0.4116(3) 0.7773(2) 0.0495(9) Uani 1 1 d . . . . .
H38A H 0.1816 0.3864 0.8095 0.074 Uiso 1 1 calc GR . . . .
H38B H 0.2708 0.4549 0.8026 0.074 Uiso 1 1 calc GR . . . .
H38C H 0.2136 0.3707 0.7488 0.074 Uiso 1 1 calc GR . . . .
C31B C 0.1184(4) 0.9592(3) 0.2619(3) 0.0657(12) Uani 1 1 d . . . . .
H31A H 0.1800 0.9965 0.2951 0.099 Uiso 1 1 calc GR . . . .
H31B H 0.0856 0.9902 0.2380 0.099 Uiso 1 1 calc GR . . . .
H31C H 0.1257 0.9251 0.2290 0.099 Uiso 1 1 calc GR . . . .
C30A C 0.2145(3) 1.0449(3) -0.31490(19) 0.0549(9) Uani 1 1 d D . . . .
H30D H 0.1841 0.9866 -0.3336 0.082 Uiso 1 1 calc GR . . . .
H30E H 0.2348 1.0741 -0.3483 0.082 Uiso 1 1 calc GR . . . .
H30F H 0.1703 1.0620 -0.3048 0.082 Uiso 1 1 calc GR . . . .
C46B C 0.8495(4) 0.7170(4) 0.5227(4) 0.0620(15) Uani 0.770(6) 1 d . U P A 1
H46A H 0.8545 0.7355 0.5686 0.093 Uiso 0.770(6) 1 calc GR . P A 1
H46B H 0.9118 0.7284 0.5231 0.093 Uiso 0.770(6) 1 calc GR . P A 1
H46C H 0.8106 0.6586 0.5082 0.093 Uiso 0.770(6) 1 calc GR . P A 1
C30B C -0.0371(3) 0.8450(3) 0.2469(3) 0.0758(14) Uani 1 1 d . . . . .
H30A H -0.0297 0.8091 0.2155 0.114 Uiso 1 1 calc GR . . . .
H30B H -0.0687 0.8758 0.2212 0.114 Uiso 1 1 calc GR . . . .
H30C H -0.0744 0.8126 0.2709 0.114 Uiso 1 1 calc GR . . . .
C54" C 0.8006(13) 0.2491(18) 0.2679(14) 0.072(2) Uani 0.304(9) 1 d D U P B 2
C45B C 0.8738(4) 0.8537(4) 0.4909(4) 0.069(2) Uani 0.770(6) 1 d . U P A 1
H45A H 0.8455 0.8812 0.4580 0.104 Uiso 0.770(6) 1 calc GR . P A 1
H45B H 0.9333 0.8597 0.4881 0.104 Uiso 0.770(6) 1 calc GR . P A 1
H45C H 0.8849 0.8778 0.5370 0.104 Uiso 0.770(6) 1 calc GR . P A 1
C47B C 0.7957(5) 0.7282(5) 0.3981(4) 0.079(2) Uani 0.770(6) 1 d . U P A 1
H47A H 0.7577 0.6696 0.3849 0.118 Uiso 0.770(6) 1 calc GR . P A 1
H47B H 0.8577 0.7401 0.3976 0.118 Uiso 0.770(6) 1 calc GR . P A 1
H47C H 0.7656 0.7553 0.3659 0.118 Uiso 0.770(6) 1 calc GR . P A 1
C55" C 0.7008(8) 0.2516(8) 0.2365(6) 0.055(3) Uani 0.304(9) 1 d D U P B 2
H55A H 0.6864 0.2554 0.1885 0.083 Uiso 0.304(9) 1 calc GR . P B 2
H55B H 0.7019 0.2988 0.2618 0.083 Uiso 0.304(9) 1 calc GR . P B 2
H55C H 0.6530 0.2021 0.2401 0.083 Uiso 0.304(9) 1 calc GR . P B 2
C45C C 0.8737(10) 0.7929(12) 0.5576(8) 0.054(5) Uani 0.230(6) 1 d D U P A 2
H45D H 0.8835 0.8486 0.5723 0.080 Uiso 0.230(6) 1 calc GR . P A 2
H45E H 0.9340 0.7913 0.5653 0.080 Uiso 0.230(6) 1 calc GR . P A 2
H45F H 0.8430 0.7577 0.5837 0.080 Uiso 0.230(6) 1 calc GR . P A 2
C46C C 0.8137(11) 0.6754(10) 0.4619(11) 0.055(5) Uani 0.230(6) 1 d D U P A 2
H46D H 0.7924 0.6422 0.4929 0.082 Uiso 0.230(6) 1 calc GR . P A 2
H46E H 0.8788 0.6859 0.4708 0.082 Uiso 0.230(6) 1 calc GR . P A 2
H46F H 0.7747 0.6466 0.4146 0.082 Uiso 0.230(6) 1 calc GR . P A 2
C47C C 0.8372(12) 0.8135(12) 0.4345(10) 0.0620(15) Uani 0.230(6) 1 d D U P A 2
H47D H 0.7934 0.7931 0.3869 0.093 Uiso 0.230(6) 1 calc GR . P A 2
H47E H 0.8988 0.8183 0.4376 0.093 Uiso 0.230(6) 1 calc GR . P A 2
H47F H 0.8417 0.8667 0.4508 0.093 Uiso 0.230(6) 1 calc GR . P A 2
C55' C 0.7184(5) 0.1915(5) 0.2167(4) 0.075(2) Uani 0.696(9) 1 d D U P B 1
H55D H 0.6850 0.1413 0.2294 0.113 Uiso 0.696(9) 1 calc GR . P B 1
H55E H 0.7179 0.1790 0.1711 0.113 Uiso 0.696(9) 1 calc GR . P B 1
H55F H 0.6876 0.2278 0.2167 0.113 Uiso 0.696(9) 1 calc GR . P B 1
C54' C 0.8151(7) 0.2310(7) 0.2660(6) 0.072(2) Uani 0.696(9) 1 d D U P B 1
C38A C 0.3828(3) 0.4996(2) 0.1737(2) 0.0497(9) Uani 1 1 d D . . . .
H38D H 0.4059 0.4615 0.1954 0.075 Uiso 1 1 calc GR . . . .
H38E H 0.3605 0.4835 0.1241 0.075 Uiso 1 1 calc GR . . . .
H38F H 0.3314 0.4990 0.1865 0.075 Uiso 1 1 calc GR . . . .
C37A C 0.5453(3) 0.5880(3) 0.1774(3) 0.0605(11) Uani 1 1 d D . . . .
H37D H 0.5737 0.5552 0.2031 0.091 Uiso 1 1 calc GR . . . .
H37E H 0.5923 0.6439 0.1876 0.091 Uiso 1 1 calc GR . . . .
H37F H 0.5213 0.5659 0.1285 0.091 Uiso 1 1 calc GR . . . .
C29A C 0.3742(4) 1.0451(4) -0.2667(2) 0.0695(14) Uani 1 1 d D . . . .
H29D H 0.4305 1.0598 -0.2256 0.104 Uiso 1 1 calc GR . . . .
H29E H 0.3902 1.0764 -0.3004 0.104 Uiso 1 1 calc GR . . . .
H29F H 0.3483 0.9872 -0.2858 0.104 Uiso 1 1 calc GR . . . .
C47A C -0.3020(3) 0.6979(3) 0.0716(2) 0.0559(10) Uani 1 1 d . . . . .
H47G H -0.3076 0.6445 0.0545 0.084 Uiso 1 1 calc GR . . . .
H47H H -0.3631 0.6939 0.0689 0.084 Uiso 1 1 calc GR . . . .
H47I H -0.2578 0.7175 0.1190 0.084 Uiso 1 1 calc GR . . . .
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'
Gd Gd -0.1653 3.9035 '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'
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
O3B Gd1B N4B 122.99(8) . .
O3B Gd1B N2B 165.39(7) . .
O3B Gd1B N1B 91.04(8) . .
O3B Gd1B N3B 71.33(7) . .
O2B Gd1B O3B 94.36(8) . .
O2B Gd1B N4B 121.77(7) . .
O2B Gd1B N2B 71.20(8) . .
O2B Gd1B N1B 165.08(7) . .
O2B Gd1B N3B 91.37(8) . .
O1B Gd1B O3B 92.40(7) . .
O1B Gd1B O2B 94.90(7) . .
O1B Gd1B N4B 122.63(8) . .
O1B Gd1B N2B 91.12(8) . .
O1B Gd1B N1B 70.96(7) . .
O1B Gd1B N3B 162.99(7) . .
N2B Gd1B N4B 65.90(8) . .
N2B Gd1B N1B 103.52(8) . .
N2B Gd1B N3B 105.87(8) . .
N1B Gd1B N4B 65.51(7) . .
N3B Gd1B N4B 65.88(8) . .
N3B Gd1B N1B 103.54(8) . .
O3A Gd1A O1A 93.58(8) . .
O3A Gd1A N4A 122.94(8) . .
O3A Gd1A N1A 163.92(7) . .
O3A Gd1A N3A 72.07(7) . .
O3A Gd1A N2A 91.46(8) . .
O1A Gd1A N4A 121.25(7) . .
O1A Gd1A N1A 70.80(8) . .
O1A Gd1A N3A 88.67(8) . .
O1A Gd1A N2A 166.90(7) . .
O2A Gd1A O3A 97.92(7) . .
O2A Gd1A O1A 95.91(7) . .
O2A Gd1A N4A 118.93(7) . .
O2A Gd1A N1A 87.77(7) . .
O2A Gd1A N3A 169.29(7) . .
O2A Gd1A N2A 71.40(7) . .
N1A Gd1A N4A 65.55(7) . .
N1A Gd1A N2A 104.62(8) . .
N3A Gd1A N4A 65.90(7) . .
N3A Gd1A N1A 102.90(7) . .
N3A Gd1A N2A 104.39(8) . .
N2A Gd1A N4A 64.97(7) . .
C15A O3A Gd1A 144.59(16) . .
C15B O3B Gd1B 146.86(16) . .
C8B O2B Gd1B 145.78(16) . .
C1B O1B Gd1B 148.21(16) . .
C1A O1A Gd1A 147.15(16) . .
C8A O2A Gd1A 145.77(16) . .
C23A N4A Gd1A 108.32(15) . .
C27A N4A Gd1A 108.23(16) . .
C27A N4A C23A 109.8(2) . .
C25A N4A Gd1A 109.42(15) . .
C25A N4A C23A 110.8(2) . .
C25A N4A C27A 110.2(2) . .
C25B N4B Gd1B 108.49(16) . .
C25B N4B C23B 109.7(2) . .
C23B N4B Gd1B 109.45(15) . .
C27B N4B Gd1B 108.83(16) . .
C27B N4B C25B 110.5(2) . .
C27B N4B C23B 109.9(2) . .
C7A N1A Gd1A 131.35(17) . .
C7A N1A C22A 117.0(2) . .
C22A N1A Gd1A 111.66(16) . .
C24B N2B Gd1B 112.58(17) . .
C14B N2B Gd1B 130.90(17) . .
C14B N2B C24B 116.5(2) . .
C22B N1B Gd1B 112.67(16) . .
C7B N1B Gd1B 130.02(18) . .
C7B N1B C22B 117.3(2) . .
C26A N3A Gd1A 113.12(17) . .
C21A N3A Gd1A 129.41(17) . .
C21A N3A C26A 117.4(2) . .
C24A N2A Gd1A 113.08(17) . .
C14A N2A Gd1A 129.57(18) . .
C14A N2A C24A 117.3(2) . .
N4B C25B H25A 109.4 . .
N4B C25B H25B 109.4 . .
N4B C25B C24B 111.1(2) . .
H25A C25B H25B 108.0 . .
C24B C25B H25A 109.4 . .
C24B C25B H25B 109.4 . .
C26B N3B Gd1B 111.78(18) . .
C21B N3B Gd1B 130.51(17) . .
C21B N3B C26B 117.7(2) . .
C1B C2B C7B 122.7(2) . .
C3B C2B C1B 120.2(2) . .
C3B C2B C7B 116.6(2) . .
H37A C37B H37B 109.5 . .
H37A C37B H37C 109.5 . .
H37B C37B H37C 109.5 . .
C35B C37B H37A 109.5 . .
C35B C37B H37B 109.5 . .
C35B C37B H37C 109.5 . .
N4A C23A H23C 109.5 . .
N4A C23A H23D 109.5 . .
N4A C23A C22A 110.8(2) . .
H23C C23A H23D 108.1 . .
C22A C23A H23C 109.5 . .
C22A C23A H23D 109.5 . .
C13B C12B H12B 117.5 . .
C13B C12B C11B 125.0(2) . .
C11B C12B H12B 117.5 . .
N2B C24B C25B 108.0(2) . .
N2B C24B H24A 110.1 . .
N2B C24B H24B 110.1 . .
C25B C24B H24A 110.1 . .
C25B C24B H24B 110.1 . .
H24A C24B H24B 108.4 . .
C4A C5A H5A 117.9 . .
C6A C5A H5A 117.9 . .
C6A C5A C4A 124.2(2) . .
O2B C8B C13B 121.5(2) . .
O2B C8B C9B 121.0(2) . .
C9B C8B C13B 117.5(2) . .
H51D C51A H51E 109.5 . .
H51D C51A H51F 109.5 . .
H51E C51A H51F 109.5 . .
C48A C51A H51D 109.5 . .
C48A C51A H51E 109.5 . .
C48A C51A H51F 109.5 . .
N4A C27A H27C 109.2 . .
N4A C27A H27D 109.2 . .
N4A C27A C26A 111.8(2) . .
H27C C27A H27D 107.9 . .
C26A C27A H27C 109.2 . .
C26A C27A H27D 109.2 . .
N3A C26A C27A 108.3(2) . .
N3A C26A H26C 110.0 . .
N3A C26A H26D 110.0 . .
C27A C26A H26C 110.0 . .
C27A C26A H26D 110.0 . .
H26C C26A H26D 108.4 . .
O3A C15A C20A 121.4(2) . .
O3A C15A C16A 120.8(2) . .
C16A C15A C20A 117.8(2) . .
N1A C7A H7A 116.5 . .
N1A C7A C2A 127.0(2) . .
C2A C7A H7A 116.5 . .
C12B C13B C8B 118.4(2) . .
C12B C13B C40B 121.5(2) . .
C8B C13B C40B 120.1(2) . .
O1A C1A C2A 120.5(2) . .
O1A C1A C6A 121.7(2) . .
C2A C1A C6A 117.7(2) . .
C8A C9A C14A 122.8(2) . .
C10A C9A C8A 121.0(2) . .
C10A C9A C14A 116.1(2) . .
O1B C1B C2B 120.2(2) . .
O1B C1B C6B 121.1(2) . .
C2B C1B C6B 118.6(2) . .
N1A C22A C23A 107.0(2) . .
N1A C22A H22C 110.3 . .
N1A C22A H22D 110.3 . .
C23A C22A H22C 110.3 . .
C23A C22A H22D 110.3 . .
H22C C22A H22D 108.6 . .
N2B C14B H14B 116.4 . .
N2B C14B C9B 127.2(2) . .
C9B C14B H14B 116.4 . .
N1B C22B H22A 110.1 . .
N1B C22B H22B 110.1 . .
N1B C22B C23B 108.1(2) . .
H22A C22B H22B 108.4 . .
C23B C22B H22A 110.1 . .
C23B C22B H22B 110.1 . .
N4B C23B C22B 111.3(2) . .
N4B C23B H23A 109.4 . .
N4B C23B H23B 109.4 . .
C22B C23B H23A 109.4 . .
C22B C23B H23B 109.4 . .
H23A C23B H23B 108.0 . .
C15A C20A C48A 120.6(2) . .
C19A C20A C15A 117.9(2) . .
C19A C20A C48A 121.5(2) . .
N1B C7B C2B 127.4(2) . .
N1B C7B H7B 116.3 . .
C2B C7B H7B 116.3 . .
O2A C8A C9A 120.7(2) . .
O2A C8A C13A 121.4(2) . .
C9A C8A C13A 117.8(2) . .
N3A C21A H21A 115.9 . .
N3A C21A C16A 128.1(2) . .
C16A C21A H21A 115.9 . .
C1A C2A C7A 122.7(2) . .
C3A C2A C7A 116.0(2) . .
C3A C2A C1A 120.9(2) . .
C12B C11B C35B 120.5(2) . .
C10B C11B C12B 115.9(2) . .
C10B C11B C35B 123.7(2) . .
C20A C19A H19A 117.5 . .
C20A C19A C18A 125.0(2) . .
C18A C19A H19A 117.5 . .
C5A C4A C28A 122.7(2) . .
C3A C4A C5A 116.7(2) . .
C3A C4A C28A 120.6(3) . .
C5A C6A C1A 118.4(2) . .
C5A C6A C32A 121.7(2) . .
C1A C6A C32A 119.8(2) . .
O3B C15B C20B 121.5(2) . .
O3B C15B C16B 120.4(2) . .
C16B C15B C20B 118.1(2) . .
C8A C13A C40A 120.0(2) . .
C12A C13A C8A 118.2(2) . .
C12A C13A C40A 121.8(2) . .
C37B C35B C36B 108.5(3) . .
C11B C35B C37B 111.9(2) . .
C11B C35B C36B 108.9(3) . .
C11B C35B C38B 110.4(2) . .
C38B C35B C37B 107.9(3) . .
C38B C35B C36B 109.1(3) . .
C2B C3B H3B 119.1 . .
C4B C3B C2B 121.8(2) . .
C4B C3B H3B 119.1 . .
H42D C42A H42E 109.5 . .
H42D C42A H42F 109.5 . .
H42E C42A H42F 109.5 . .
C40A C42A H42D 109.5 . .
C40A C42A H42E 109.5 . .
C40A C42A H42F 109.5 . .
C13B C40B C43B 110.5(2) . .
C13B C40B C42B 108.9(2) . .
C41B C40B C13B 112.6(2) . .
C41B C40B C43B 107.5(2) . .
C41B C40B C42B 108.0(2) . .
C42B C40B C43B 109.4(2) . .
C40B C41B H41A 109.5 . .
C40B C41B H41B 109.5 . .
C40B C41B H41C 109.5 . .
H41A C41B H41B 109.5 . .
H41A C41B H41C 109.5 . .
H41B C41B H41C 109.5 . .
C13A C40A C42A 111.0(2) . .
C13A C40A C43A 108.8(2) . .
C42A C40A C43A 109.8(2) . .
C41A C40A C13A 112.2(2) . .
C41A C40A C42A 107.9(2) . .
C41A C40A C43A 107.1(2) . .
C8B C9B C14B 122.6(2) . .
C10B C9B C8B 121.0(2) . .
C10B C9B C14B 116.2(2) . .
N3B C26B H26A 110.1 . .
N3B C26B H26B 110.1 . .
N3B C26B C27B 108.0(2) . .
H26A C26B H26B 108.4 . .
C27B C26B H26A 110.1 . .
C27B C26B H26B 110.1 . .
C1B C6B C51 119.9(2) . .
C5B C6B C1B 117.9(2) . .
C5B C6B C51 122.1(2) . .
C11B C10B C9B 122.2(2) . .
C11B C10B H10B 118.9 . .
C9B C10B H10B 118.9 . .
N4B C27B C26B 111.2(2) . .
N4B C27B H27A 109.4 . .
N4B C27B H27B 109.4 . .
C26B C27B H27A 109.4 . .
C26B C27B H27B 109.4 . .
H27A C27B H27B 108.0 . .
C15A C16A C21A 122.7(2) . .
C17A C16A C15A 120.8(2) . .
C17A C16A C21A 116.3(2) . .
C15B C20B C48B 120.1(2) . .
C19B C20B C15B 118.3(2) . .
C19B C20B C48B 121.6(2) . .
N4A C25A H25C 109.3 . .
N4A C25A H25D 109.3 . .
N4A C25A C24A 111.6(2) . .
H25C C25A H25D 108.0 . .
C24A C25A H25C 109.3 . .
C24A C25A H25D 109.3 . .
C6B C51 C33B 109.2(2) . .
C32B C51 C6B 110.8(2) . .
C32B C51 C33B 110.6(3) . .
C34B C51 C6B 112.0(2) . .
C34B C51 C32B 107.1(3) . .
C34B C51 C33B 107.0(2) . .
C3B C4B C5B 116.9(2) . .
C3B C4B C28B 121.3(3) . .
C5B C4B C28B 121.7(3) . .
H50A C50B H50B 109.5 . .
H50A C50B H50C 109.5 . .
H50B C50B H50C 109.5 . .
C48B C50B H50A 109.5 . .
C48B C50B H50B 109.5 . .
C48B C50B H50C 109.5 . .
N2A C24A C25A 107.4(2) . .
N2A C24A H24C 110.2 . .
N2A C24A H24D 110.2 . .
C25A C24A H24C 110.2 . .
C25A C24A H24D 110.2 . .
H24C C24A H24D 108.5 . .
C2A C3A H3A 119.0 . .
C4A C3A C2A 122.0(2) . .
C4A C3A H3A 119.0 . .
H35A C35A H35B 109.5 . .
H35A C35A H35C 109.5 . .
H35B C35A H35C 109.5 . .
C32A C35A H35A 109.5 . .
C32A C35A H35B 109.5 . .
C32A C35A H35C 109.5 . .
C20A C48A C51A 112.2(2) . .
C20A C48A C49A 109.8(2) . .
C49A C48A C51A 107.2(3) . .
C50A C48A C51A 107.6(3) . .
C50A C48A C20A 110.0(2) . .
C50A C48A C49A 110.0(3) . .
C13A C12A H12A 117.7 . .
C13A C12A C11A 124.6(2) . .
C11A C12A H12A 117.7 . .
C9A C10A H10A 119.2 . .
C11A C10A C9A 121.6(3) . .
C11A C10A H10A 119.2 . .
C15B C16B C21B 122.8(2) . .
C17B C16B C15B 120.4(2) . .
C17B C16B C21B 116.5(2) . .
C51 C32B H32A 109.5 . .
C51 C32B H32B 109.5 . .
C51 C32B H32C 109.5 . .
H32A C32B H32B 109.5 . .
H32A C32B H32C 109.5 . .
H32B C32B H32C 109.5 . .
C20B C19B H19B 117.8 . .
C20B C19B C18B 124.4(3) . .
C18B C19B H19B 117.8 . .
N2A C14A C9A 127.9(2) . .
N2A C14A H14A 116.0 . .
C9A C14A H14A 116.0 . .
C40A C41A H41D 109.5 . .
C40A C41A H41E 109.5 . .
C40A C41A H41F 109.5 . .
H41D C41A H41E 109.5 . .
H41D C41A H41F 109.5 . .
H41E C41A H41F 109.5 . .
H49A C49B H49B 109.5 . .
H49A C49B H49C 109.5 . .
H49B C49B H49C 109.5 . .
C48B C49B H49A 109.5 . .
C48B C49B H49B 109.5 . .
C48B C49B H49C 109.5 . .
N3B C21B C16B 127.7(2) . .
N3B C21B H21B 116.1 . .
C16B C21B H21B 116.1 . .
C6B C5B C4B 124.6(2) . .
C6B C5B H5B 117.7 . .
C4B C5B H5B 117.7 . .
C12A C11A C36A 119.8(3) . .
C10A C11A C12A 116.7(2) . .
C10A C11A C36A 123.4(3) . .
C40A C43A H43D 109.5 . .
C40A C43A H43E 109.5 . .
C40A C43A H43F 109.5 . .
H43D C43A H43E 109.5 . .
H43D C43A H43F 109.5 . .
H43E C43A H43F 109.5 . .
N5 C52 C53 178.9(6) . .
C18A C44A C46A 109.0(3) . .
C18A C44A C47A 110.3(2) . .
C45A C44A C18A 111.9(2) . .
C45A C44A C46A 108.6(3) . .
C45A C44A C47A 107.0(3) . .
C46A C44A C47A 110.1(3) . .
C20B C48B C50B 109.4(2) . .
C49B C48B C20B 112.4(2) . .
C49B C48B C50B 107.0(3) . .
C51B C48B C20B 110.9(2) . .
C51B C48B C50B 109.7(3) . .
C51B C48B C49B 107.4(3) . .
C40B C43B H43A 109.5 . .
C40B C43B H43B 109.5 . .
C40B C43B H43C 109.5 . .
H43A C43B H43B 109.5 . .
H43A C43B H43C 109.5 . .
H43B C43B H43C 109.5 . .
C51 C34B H34A 109.5 . .
C51 C34B H34B 109.5 . .
C51 C34B H34C 109.5 . .
H34A C34B H34B 109.5 . .
H34A C34B H34C 109.5 . .
H34B C34B H34C 109.5 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53B 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C51 C33B H33A 109.5 . .
C51 C33B H33B 109.5 . .
C51 C33B H33C 109.5 . .
H33A C33B H33B 109.5 . .
H33A C33B H33C 109.5 . .
H33B C33B H33C 109.5 . .
C48B C51B H51A 109.5 . .
C48B C51B H51B 109.5 . .
C48B C51B H51C 109.5 . .
H51A C51B H51B 109.5 . .
H51A C51B H51C 109.5 . .
H51B C51B H51C 109.5 . .
H33D C33A H33E 109.5 . .
H33D C33A H33F 109.5 . .
H33E C33A H33F 109.5 . .
C32A C33A H33D 109.5 . .
C32A C33A H33E 109.5 . .
C32A C33A H33F 109.5 . .
C19A C18A C44A 119.9(2) . .
C17A C18A C19A 116.6(2) . .
C17A C18A C44A 123.6(2) . .
C44A C45A H45G 109.5 . .
C44A C45A H45H 109.5 . .
C44A C45A H45I 109.5 . .
H45G C45A H45H 109.5 . .
H45G C45A H45I 109.5 . .
H45H C45A H45I 109.5 . .
C19B C18B C44B 122.0(3) . .
C17B C18B C19B 116.7(3) . .
C17B C18B C44B 121.3(3) . .
C11A C36A C39A 111.5(3) . .
C11A C36A C38A 108.7(3) . .
C11A C36A C37A 110.4(3) . .
C39A C36A C37A 107.7(3) . .
C38A C36A C39A 108.9(3) . .
C38A C36A C37A 109.7(3) . .
C31A C28A C4A 109.5(3) . .
C30A C28A C4A 112.7(3) . .
C30A C28A C31A 106.8(3) . .
C29A C28A C4A 110.2(3) . .
C29A C28A C31A 109.1(4) . .
C29A C28A C30A 108.4(3) . .
C6A C32A C35A 111.3(2) . .
C6A C32A C33A 112.1(2) . .
C33A C32A C35A 106.9(2) . .
C34A C32A C6A 108.7(2) . .
C34A C32A C35A 109.5(3) . .
C34A C32A C33A 108.2(3) . .
C16A C17A H17A 119.1 . .
C18A C17A C16A 121.8(2) . .
C18A C17A H17A 119.1 . .
C36A C39A H39A 109.5 . .
C36A C39A H39B 109.5 . .
C36A C39A H39C 109.5 . .
H39A C39A H39B 109.5 . .
H39A C39A H39C 109.5 . .
H39B C39A H39C 109.5 . .
C35B C36B H36A 109.5 . .
C35B C36B H36B 109.5 . .
C35B C36B H36C 109.5 . .
H36A C36B H36B 109.5 . .
H36A C36B H36C 109.5 . .
H36B C36B H36C 109.5 . .
H29A C29B H29B 109.5 . .
H29A C29B H29C 109.5 . .
H29B C29B H29C 109.5 . .
C28B C29B H29A 109.5 . .
C28B C29B H29B 109.5 . .
C28B C29B H29C 109.5 . .
C16B C17B H17B 119.0 . .
C18B C17B C16B 122.1(3) . .
C18B C17B H17B 119.0 . .
C48A C49A H49D 109.5 . .
C48A C49A H49E 109.5 . .
C48A C49A H49F 109.5 . .
H49D C49A H49E 109.5 . .
H49D C49A H49F 109.5 . .
H49E C49A H49F 109.5 . .
C40B C42B H42A 109.5 . .
C40B C42B H42B 109.5 . .
C40B C42B H42C 109.5 . .
H42A C42B H42B 109.5 . .
H42A C42B H42C 109.5 . .
H42B C42B H42C 109.5 . .
C48A C50A H50D 109.5 . .
C48A C50A H50E 109.5 . .
C48A C50A H50F 109.5 . .
H50D C50A H50E 109.5 . .
H50D C50A H50F 109.5 . .
H50E C50A H50F 109.5 . .
C18B C44B C45B 112.8(3) . .
C18B C44B C47B 108.2(3) . .
C18B C44B C45C 103.5(5) . .
C18B C44B C46C 110.6(6) . .
C46B C44B C18B 111.8(3) . .
C46B C44B C45B 110.2(4) . .
C46B C44B C47B 109.1(5) . .
C45B C44B C47B 104.4(5) . .
C46C C44B C45C 98.7(10) . .
C47C C44B C18B 114.8(7) . .
C47C C44B C45C 113.1(11) . .
C47C C44B C46C 114.5(10) . .
C32A C34A H34D 109.5 . .
C32A C34A H34E 109.5 . .
C32A C34A H34F 109.5 . .
H34D C34A H34E 109.5 . .
H34D C34A H34F 109.5 . .
H34E C34A H34F 109.5 . .
C29B C28B C4B 112.3(3) . .
C31B C28B C4B 109.9(3) . .
C31B C28B C29B 107.6(3) . .
C31B C28B C30B 109.5(4) . .
C30B C28B C4B 109.3(3) . .
C30B C28B C29B 108.1(4) . .
C44A C46A H46G 109.5 . .
C44A C46A H46H 109.5 . .
C44A C46A H46I 109.5 . .
H46G C46A H46H 109.5 . .
H46G C46A H46I 109.5 . .
H46H C46A H46I 109.5 . .
C28A C31A H31D 109.5 . .
C28A C31A H31E 109.5 . .
C28A C31A H31F 109.5 . .
H31D C31A H31E 109.5 . .
H31D C31A H31F 109.5 . .
H31E C31A H31F 109.5 . .
C35B C38B H38A 109.5 . .
C35B C38B H38B 109.5 . .
C35B C38B H38C 109.5 . .
H38A C38B H38B 109.5 . .
H38A C38B H38C 109.5 . .
H38B C38B H38C 109.5 . .
C28B C31B H31A 109.5 . .
C28B C31B H31B 109.5 . .
C28B C31B H31C 109.5 . .
H31A C31B H31B 109.5 . .
H31A C31B H31C 109.5 . .
H31B C31B H31C 109.5 . .
C28A C30A H30D 109.5 . .
C28A C30A H30E 109.5 . .
C28A C30A H30F 109.5 . .
H30D C30A H30E 109.5 . .
H30D C30A H30F 109.5 . .
H30E C30A H30F 109.5 . .
C44B C46B H46A 109.5 . .
C44B C46B H46B 109.5 . .
C44B C46B H46C 109.5 . .
H46A C46B H46B 109.5 . .
H46A C46B H46C 109.5 . .
H46B C46B H46C 109.5 . .
C28B C30B H30A 109.5 . .
C28B C30B H30B 109.5 . .
C28B C30B H30C 109.5 . .
H30A C30B H30B 109.5 . .
H30A C30B H30C 109.5 . .
H30B C30B H30C 109.5 . .
N6 C54" C55" 167.5(18) . .
C44B C45B H45A 109.5 . .
C44B C45B H45B 109.5 . .
C44B C45B H45C 109.5 . .
H45A C45B H45B 109.5 . .
H45A C45B H45C 109.5 . .
H45B C45B H45C 109.5 . .
C44B C47B H47A 109.5 . .
C44B C47B H47B 109.5 . .
C44B C47B H47C 109.5 . .
H47A C47B H47B 109.5 . .
H47A C47B H47C 109.5 . .
H47B C47B H47C 109.5 . .
C54" C55" H55A 109.5 . .
C54" C55" H55B 109.5 . .
C54" C55" H55C 109.5 . .
H55A C55" H55B 109.5 . .
H55A C55" H55C 109.5 . .
H55B C55" H55C 109.5 . .
C44B C45C H45D 109.5 . .
C44B C45C H45E 109.5 . .
C44B C45C H45F 109.5 . .
H45D C45C H45E 109.5 . .
H45D C45C H45F 109.5 . .
H45E C45C H45F 109.5 . .
C44B C46C H46D 109.5 . .
C44B C46C H46E 109.5 . .
C44B C46C H46F 109.5 . .
H46D C46C H46E 109.5 . .
H46D C46C H46F 109.5 . .
H46E C46C H46F 109.5 . .
C44B C47C H47D 109.5 . .
C44B C47C H47E 109.5 . .
C44B C47C H47F 109.5 . .
H47D C47C H47E 109.5 . .
H47D C47C H47F 109.5 . .
H47E C47C H47F 109.5 . .
H55D C55' H55E 109.5 . .
H55D C55' H55F 109.5 . .
H55E C55' H55F 109.5 . .
C54' C55' H55D 109.5 . .
C54' C55' H55E 109.5 . .
C54' C55' H55F 109.5 . .
N6 C54' C55' 177.9(10) . .
C36A C38A H38D 109.5 . .
C36A C38A H38E 109.5 . .
C36A C38A H38F 109.5 . .
H38D C38A H38E 109.5 . .
H38D C38A H38F 109.5 . .
H38E C38A H38F 109.5 . .
C36A C37A H37D 109.5 . .
C36A C37A H37E 109.5 . .
C36A C37A H37F 109.5 . .
H37D C37A H37E 109.5 . .
H37D C37A H37F 109.5 . .
H37E C37A H37F 109.5 . .
C28A C29A H29D 109.5 . .
C28A C29A H29E 109.5 . .
C28A C29A H29F 109.5 . .
H29D C29A H29E 109.5 . .
H29D C29A H29F 109.5 . .
H29E C29A H29F 109.5 . .
C44A C47A H47G 109.5 . .
C44A C47A H47H 109.5 . .
C44A C47A H47I 109.5 . .
H47G C47A H47H 109.5 . .
H47G C47A H47I 109.5 . .
H47H C47A H47I 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1B O3B 2.217(2) .
Gd1B O2B 2.2160(18) .
Gd1B O1B 2.1866(18) .
Gd1B N4B 2.792(3) .
Gd1B N2B 2.505(2) .
Gd1B N1B 2.535(2) .
Gd1B N3B 2.512(2) .
Gd1A O3A 2.216(2) .
Gd1A O1A 2.2164(19) .
Gd1A O2A 2.2077(18) .
Gd1A N4A 2.809(3) .
Gd1A N1A 2.514(2) .
Gd1A N3A 2.504(2) .
Gd1A N2A 2.526(2) .
O3A C15A 1.304(3) .
O3B C15B 1.301(3) .
O2B C8B 1.308(3) .
O1B C1B 1.306(3) .
O1A C1A 1.301(3) .
O2A C8A 1.303(3) .
N4A C23A 1.488(4) .
N4A C27A 1.485(4) .
N4A C25A 1.473(4) .
N4B C25B 1.484(4) .
N4B C23B 1.486(4) .
N4B C27B 1.481(4) .
N1A C7A 1.279(3) .
N1A C22A 1.469(3) .
N2B C24B 1.465(3) .
N2B C14B 1.285(3) .
N1B C22B 1.464(3) .
N1B C7B 1.287(3) .
N3A C26A 1.464(3) .
N3A C21A 1.277(3) .
N2A C24A 1.469(3) .
N2A C14A 1.281(3) .
C25B H25A 0.9700 .
C25B H25B 0.9700 .
C25B C24B 1.510(4) .
N3B C26B 1.467(3) .
N3B C21B 1.285(4) .
N6 C54" 1.243(14) .
N6 C54' 1.030(9) .
C2B C1B 1.421(3) .
C2B C7B 1.448(4) .
C2B C3B 1.410(3) .
C37B H37A 0.9600 .
C37B H37B 0.9600 .
C37B H37C 0.9600 .
C37B C35B 1.534(4) .
C23A H23C 0.9700 .
C23A H23D 0.9700 .
C23A C22A 1.518(4) .
C12B H12B 0.9300 .
C12B C13B 1.383(4) .
C12B C11B 1.411(4) .
C24B H24A 0.9700 .
C24B H24B 0.9700 .
C5A H5A 0.9300 .
C5A C4A 1.411(4) .
C5A C6A 1.389(4) .
C8B C13B 1.431(3) .
C8B C9B 1.418(3) .
C51A H51D 0.9600 .
C51A H51E 0.9600 .
C51A H51F 0.9600 .
C51A C48A 1.538(4) .
C27A H27C 0.9700 .
C27A H27D 0.9700 .
C27A C26A 1.516(4) .
C26A H26C 0.9700 .
C26A H26D 0.9700 .
C15A C20A 1.433(3) .
C15A C16A 1.426(3) .
C7A H7A 0.9300 .
C7A C2A 1.448(3) .
C13B C40B 1.535(3) .
C1A C2A 1.419(3) .
C1A C6A 1.435(3) .
C9A C8A 1.419(3) .
C9A C10A 1.410(3) .
C9A C14A 1.446(4) .
C1B C6B 1.422(3) .
C22A H22C 0.9700 .
C22A H22D 0.9700 .
C14B H14B 0.9300 .
C14B C9B 1.447(3) .
C22B H22A 0.9700 .
C22B H22B 0.9700 .
C22B C23B 1.517(4) .
C23B H23A 0.9700 .
C23B H23B 0.9700 .
C20A C19A 1.386(4) .
C20A C48A 1.531(4) .
C7B H7B 0.9300 .
C8A C13A 1.434(3) .
C21A H21A 0.9300 .
C21A C16A 1.452(4) .
C2A C3A 1.409(3) .
C11B C35B 1.530(4) .
C11B C10B 1.377(4) .
C19A H19A 0.9300 .
C19A C18A 1.405(4) .
C4A C3A 1.375(4) .
C4A C28A 1.541(4) .
C6A C32A 1.534(4) .
C15B C20B 1.428(4) .
C15B C16B 1.424(3) .
C13A C40A 1.533(4) .
C13A C12A 1.383(3) .
C35B C36B 1.535(5) .
C35B C38B 1.532(5) .
N5 C52 1.125(7) .
C3B H3B 0.9300 .
C3B C4B 1.374(4) .
C42A H42D 0.9600 .
C42A H42E 0.9600 .
C42A H42F 0.9600 .
C42A C40A 1.534(4) .
C40B C41B 1.529(4) .
C40B C43B 1.541(4) .
C40B C42B 1.539(4) .
C41B H41A 0.9600 .
C41B H41B 0.9600 .
C41B H41C 0.9600 .
C40A C41A 1.533(4) .
C40A C43A 1.538(4) .
C9B C10B 1.409(4) .
C26B H26A 0.9700 .
C26B H26B 0.9700 .
C26B C27B 1.516(4) .
C6B C51 1.532(4) .
C6B C5B 1.385(3) .
C10B H10B 0.9300 .
C27B H27A 0.9700 .
C27B H27B 0.9700 .
C16A C17A 1.410(4) .
C20B C19B 1.391(4) .
C20B C48B 1.536(4) .
C25A H25C 0.9700 .
C25A H25D 0.9700 .
C25A C24A 1.516(4) .
C51 C32B 1.530(4) .
C51 C34B 1.529(4) .
C51 C33B 1.542(4) .
C4B C5B 1.404(4) .
C4B C28B 1.537(4) .
C50B H50A 0.9600 .
C50B H50B 0.9600 .
C50B H50C 0.9600 .
C50B C48B 1.539(4) .
C24A H24C 0.9700 .
C24A H24D 0.9700 .
C3A H3A 0.9300 .
C35A H35A 0.9600 .
C35A H35B 0.9600 .
C35A H35C 0.9600 .
C35A C32A 1.539(4) .
C48A C49A 1.533(4) .
C48A C50A 1.529(5) .
C12A H12A 0.9300 .
C12A C11A 1.408(4) .
C10A H10A 0.9300 .
C10A C11A 1.377(4) .
C16B C21B 1.444(4) .
C16B C17B 1.407(4) .
C32B H32A 0.9600 .
C32B H32B 0.9600 .
C32B H32C 0.9600 .
C19B H19B 0.9300 .
C19B C18B 1.403(4) .
C14A H14A 0.9300 .
C41A H41D 0.9600 .
C41A H41E 0.9600 .
C41A H41F 0.9600 .
C49B H49A 0.9600 .
C49B H49B 0.9600 .
C49B H49C 0.9600 .
C49B C48B 1.532(4) .
C21B H21B 0.9300 .
C5B H5B 0.9300 .
C11A C36A 1.529(4) .
C43A H43D 0.9600 .
C43A H43E 0.9600 .
C43A H43F 0.9600 .
C52 C53 1.444(8) .
C44A C18A 1.532(4) .
C44A C45A 1.532(4) .
C44A C46A 1.535(5) .
C44A C47A 1.537(4) .
C48B C51B 1.528(4) .
C43B H43A 0.9600 .
C43B H43B 0.9600 .
C43B H43C 0.9600 .
C34B H34A 0.9600 .
C34B H34B 0.9600 .
C34B H34C 0.9600 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C33B H33A 0.9600 .
C33B H33B 0.9600 .
C33B H33C 0.9600 .
C51B H51A 0.9600 .
C51B H51B 0.9600 .
C51B H51C 0.9600 .
C33A H33D 0.9600 .
C33A H33E 0.9600 .
C33A H33F 0.9600 .
C33A C32A 1.537(4) .
C18A C17A 1.374(4) .
C45A H45G 0.9600 .
C45A H45H 0.9600 .
C45A H45I 0.9600 .
C18B C17B 1.381(4) .
C18B C44B 1.535(4) .
C36A C39A 1.530(5) .
C36A C38A 1.529(5) .
C36A C37A 1.531(5) .
C28A C31A 1.535(5) .
C28A C30A 1.528(5) .
C28A C29A 1.522(5) .
C32A C34A 1.533(5) .
C17A H17A 0.9300 .
C39A H39A 0.9600 .
C39A H39B 0.9600 .
C39A H39C 0.9600 .
C36B H36A 0.9600 .
C36B H36B 0.9600 .
C36B H36C 0.9600 .
C29B H29A 0.9600 .
C29B H29B 0.9600 .
C29B H29C 0.9600 .
C29B C28B 1.534(5) .
C17B H17B 0.9300 .
C49A H49D 0.9600 .
C49A H49E 0.9600 .
C49A H49F 0.9600 .
C42B H42A 0.9600 .
C42B H42B 0.9600 .
C42B H42C 0.9600 .
C50A H50D 0.9600 .
C50A H50E 0.9600 .
C50A H50F 0.9600 .
C44B C46B 1.474(6) .
C44B C45B 1.551(7) .
C44B C47B 1.584(8) .
C44B C45C 1.652(15) .
C44B C46C 1.589(15) .
C44B C47C 1.348(12) .
C34A H34D 0.9600 .
C34A H34E 0.9600 .
C34A H34F 0.9600 .
C28B C31B 1.523(5) .
C28B C30B 1.531(6) .
C46A H46G 0.9600 .
C46A H46H 0.9600 .
C46A H46I 0.9600 .
C31A H31D 0.9600 .
C31A H31E 0.9600 .
C31A H31F 0.9600 .
C38B H38A 0.9600 .
C38B H38B 0.9600 .
C38B H38C 0.9600 .
C31B H31A 0.9600 .
C31B H31B 0.9600 .
C31B H31C 0.9600 .
C30A H30D 0.9600 .
C30A H30E 0.9600 .
C30A H30F 0.9600 .
C46B H46A 0.9600 .
C46B H46B 0.9600 .
C46B H46C 0.9600 .
C30B H30A 0.9600 .
C30B H30B 0.9600 .
C30B H30C 0.9600 .
C54" C55" 1.567(15) .
C45B H45A 0.9600 .
C45B H45B 0.9600 .
C45B H45C 0.9600 .
C47B H47A 0.9600 .
C47B H47B 0.9600 .
C47B H47C 0.9600 .
C55" H55A 0.9600 .
C55" H55B 0.9600 .
C55" H55C 0.9600 .
C45C H45D 0.9600 .
C45C H45E 0.9600 .
C45C H45F 0.9600 .
C46C H46D 0.9600 .
C46C H46E 0.9600 .
C46C H46F 0.9600 .
C47C H47D 0.9600 .
C47C H47E 0.9600 .
C47C H47F 0.9600 .
C55' H55D 0.9600 .
C55' H55E 0.9600 .
C55' H55F 0.9600 .
C55' C54' 1.438(10) .
C38A H38D 0.9600 .
C38A H38E 0.9600 .
C38A H38F 0.9600 .
C37A H37D 0.9600 .
C37A H37E 0.9600 .
C37A H37F 0.9600 .
C29A H29D 0.9600 .
C29A H29E 0.9600 .
C29A H29F 0.9600 .
C47A H47G 0.9600 .
C47A H47H 0.9600 .
C47A H47I 0.9600 .
