#------------------------------------------------------------------------------
#$Date: 2017-02-05 21:04:28 +0200 (Sun, 05 Feb 2017) $
#$Revision: 191776 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/96/7119615.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_7119615
loop_
_publ_author_name
Kai
Wang
Zi-Lu
Chen
Hua-Hong
Zou
Kun
Hu
Hai-Ye
Li
Zhong
Zhang
Wei-Yin
Sun
Fu-Pei
Liang
_publ_section_title
;
 A single-stranded {Gd18} nanowheel with a symmetric polydentate
 diacylhydrazone ligand
;
_journal_name_full               Chem.Commun.
_journal_page_first              8297
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C219 H324 Gd18 N30 O147'
_chemical_formula_weight         8559.58
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-12 deposited with the CCDC.
2016-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   33.1977(3)
_cell_length_b                   33.1977(3)
_cell_length_c                   59.4184(8)
_cell_measurement_temperature    120(2)
_cell_volume                     56711.0(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       73
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_number            95695
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    3.190
_exptl_absorpt_correction_T_max  0.6293
_exptl_absorpt_correction_T_min  0.5539
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             25056
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.564
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         12353
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[σ²(Fo²)+(0.0397P)²+2658.0078P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1545
_reflns_number_gt                9900
_reflns_number_total             12353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc02208a2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7119615
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd -0.408354(18) -0.075020(18) 0.4167 0.02511(14) Uani 1 2 d S . .
Gd2 Gd -0.419757(15) 0.029107(15) 0.404302(7) 0.02698(12) Uani 1 1 d . . .
Gd3 Gd -0.541294(14) -0.002332(15) 0.426963(7) 0.02508(12) Uani 1 1 d . . .
Gd4 Gd -0.6667 -0.047622(18) 0.4167 0.02741(15) Uani 1 2 d S . .
O1 O -0.3973(2) -0.0050(2) 0.43419(10) 0.0314(14) Uani 1 1 d . . .
O2 O -0.4687(2) 0.0076(2) 0.43801(10) 0.0273(13) Uani 1 1 d . . .
O3 O -0.3450(2) -0.0466(2) 0.44260(10) 0.0267(13) Uani 1 1 d . . .
O4 O -0.6029(2) 0.0043(2) 0.44133(10) 0.0279(13) Uani 1 1 d . . .
O5 O -0.6764(2) 0.0106(2) 0.43989(11) 0.0361(15) Uani 1 1 d . . .
O8 O -0.3927(2) -0.1339(2) 0.42659(10) 0.0301(14) Uani 1 1 d . . .
O9 O -0.3847(2) -0.1953(2) 0.43002(11) 0.0390(16) Uani 1 1 d . . .
O10 O -0.4538(3) 0.0019(3) 0.36662(11) 0.0395(16) Uani 1 1 d . . .
O11 O -0.3988(3) 0.0740(3) 0.36900(13) 0.058(2) Uani 1 1 d . . .
O12 O -0.4794(2) 0.0505(2) 0.40046(10) 0.0327(14) Uani 1 1 d . . .
O13 O -0.5109(2) 0.0814(2) 0.42131(11) 0.0363(15) Uani 1 1 d . . .
O14 O -0.5696(2) -0.0729(2) 0.45143(11) 0.0352(15) Uani 1 1 d . . .
O15 O -0.6174(2) -0.0787(2) 0.42488(10) 0.0291(13) Uani 1 1 d . . .
O16 O -0.6887(2) -0.0827(2) 0.45475(11) 0.0352(15) Uani 1 1 d . . .
O17 O -0.7465(2) -0.0833(2) 0.43675(11) 0.0329(14) Uani 1 1 d . . .
O1W O -0.4561(3) -0.1116(3) 0.44807(11) 0.0456(18) Uani 1 1 d . . .
H1WA H -0.4468 -0.1271 0.4557 0.055 Uiso 1 1 d R . .
H1WB H -0.4767 -0.1095 0.4557 0.055 Uiso 1 1 d R . .
N1 N -0.3839(2) 0.0131(2) 0.45485(11) 0.0243(15) Uani 1 1 d . A .
N2 N -0.4756(2) 0.0319(3) 0.47360(12) 0.0286(16) Uani 1 1 d . . .
N3 N -0.5170(2) 0.0281(2) 0.46554(12) 0.0253(15) Uani 1 1 d . . .
N4 N -0.2781(3) 0.0249(3) 0.44353(16) 0.043(2) Uani 1 1 d . . .
C1 C -0.4084(3) 0.0284(3) 0.46661(14) 0.0265(18) Uani 1 1 d . . .
C2 C -0.3903(3) 0.0499(3) 0.48711(15) 0.033(2) Uani 1 1 d . . .
H2A H -0.4067 0.0611 0.4958 0.039 Uiso 1 1 calc R . .
C3 C -0.3491(3) 0.0553(4) 0.49512(17) 0.039(2) Uani 1 1 d . . .
H3A H -0.3371 0.0703 0.5091 0.047 Uiso 1 1 calc R . .
C4 C -0.3254(3) 0.0389(3) 0.48274(17) 0.035(2) Uani 1 1 d . A .
H4A H -0.2970 0.0423 0.4882 0.042 Uiso 1 1 calc R . .
C5 C -0.3432(3) 0.0174(3) 0.46237(15) 0.0283(19) Uani 1 1 d . . .
C6 C -0.4546(3) 0.0215(3) 0.45828(14) 0.0241(17) Uani 1 1 d . . .
C7 C -0.5365(3) 0.0416(3) 0.48017(15) 0.0290(19) Uani 1 1 d . . .
H7A H -0.5214 0.0517 0.4943 0.035 Uiso 1 1 calc R . .
C8 C -0.5791(3) 0.0429(3) 0.47722(16) 0.031(2) Uani 1 1 d . . .
C9 C -0.6093(3) 0.0248(3) 0.45880(15) 0.0275(18) Uani 1 1 d . . .
C10 C -0.6492(3) 0.0298(3) 0.45881(16) 0.031(2) Uani 1 1 d . . .
C11 C -0.6600(3) 0.0494(4) 0.47622(18) 0.042(2) Uani 1 1 d . . .
H11A H -0.6878 0.0510 0.4760 0.050 Uiso 1 1 calc R . .
C12 C -0.6294(4) 0.0671(4) 0.49461(19) 0.048(3) Uani 1 1 d . . .
H12A H -0.6360 0.0815 0.5067 0.057 Uiso 1 1 calc R . .
C13 C -0.5904(3) 0.0637(4) 0.49505(17) 0.039(2) Uani 1 1 d . . .
H13A H -0.5701 0.0755 0.5077 0.047 Uiso 1 1 calc R . .
C14 C -0.7148(3) 0.0187(4) 0.43702(19) 0.043(3) Uani 1 1 d . . .
H14A H -0.7033 0.0523 0.4371 0.064 Uiso 1 1 calc R . .
H14B H -0.7370 0.0040 0.4494 0.064 Uiso 1 1 calc R . .
H14C H -0.7303 0.0054 0.4227 0.064 Uiso 1 1 calc R . .
C15 C -0.3209(3) -0.0033(3) 0.44829(14) 0.0261(18) Uani 1 1 d . A .
C24 C -0.4608(4) -0.2085(4) 0.42487(19) 0.045(3) Uani 1 1 d . . .
H24A H -0.4710 -0.2386 0.4322 0.067 Uiso 1 1 calc R . .
H24B H -0.4683 -0.2135 0.4088 0.067 Uiso 1 1 calc R . .
H24C H -0.4768 -0.1935 0.4317 0.067 Uiso 1 1 calc R . .
C25 C -0.4097(3) -0.1783(3) 0.42773(16) 0.034(2) Uani 1 1 d . . .
C26 C -0.4438(5) 0.0503(5) 0.3352(2) 0.070(4) Uani 1 1 d U . .
H26A H -0.4555 0.0223 0.3259 0.104 Uiso 1 1 calc R . .
H26B H -0.4159 0.0757 0.3282 0.104 Uiso 1 1 calc R . .
H26C H -0.4677 0.0592 0.3365 0.104 Uiso 1 1 calc R . .
C27 C -0.4320(4) 0.0408(5) 0.35791(17) 0.045(3) Uani 1 1 d . . .
C28 C -0.4519(5) 0.1310(4) 0.3955(3) 0.075(4) Uani 1 1 d . . .
H28A H -0.4702 0.1460 0.3921 0.112 Uiso 1 1 calc R . .
H28B H -0.4393 0.1263 0.3814 0.112 Uiso 1 1 calc R . .
H28C H -0.4262 0.1509 0.4056 0.112 Uiso 1 1 calc R . .
C29 C -0.4818(4) 0.0857(4) 0.40638(18) 0.040(2) Uani 1 1 d . . .
C30 C -0.6413(4) -0.1440(3) 0.4493(2) 0.054(3) Uani 1 1 d . . .
H30A H -0.6732 -0.1499 0.4478 0.081 Uiso 1 1 calc R . .
H30B H -0.6350 -0.1473 0.4652 0.081 Uiso 1 1 calc R . .
H30C H -0.6375 -0.1664 0.4402 0.081 Uiso 1 1 calc R . .
C31 C -0.6082(3) -0.0960(3) 0.44157(17) 0.034(2) Uani 1 1 d . . .
C32 C -0.7627(4) -0.1180(4) 0.47317(18) 0.054(3) Uani 1 1 d . . .
H32A H -0.7934 -0.1404 0.4672 0.081 Uiso 1 1 calc R . .
H32B H -0.7653 -0.0952 0.4826 0.081 Uiso 1 1 calc R . .
H32C H -0.7508 -0.1345 0.4823 0.081 Uiso 1 1 calc R . .
C33 C -0.7301(3) -0.0937(3) 0.45417(15) 0.033(2) Uani 1 1 d . . .
O6 O -0.2400(2) -0.0581(2) 0.40794(13) 0.0440(18) Uani 1 1 d . . .
N5 N -0.2589(3) 0.0023(3) 0.43043(17) 0.049(2) Uani 0.50 1 d P A 1
C16 C -0.2272(7) 0.0340(7) 0.4160(4) 0.041(5) Uani 0.50 1 d P A 1
H16A H -0.2198 0.0655 0.4172 0.049 Uiso 0.50 1 calc PR A 1
C17 C -0.2037(6) 0.0216(6) 0.3986(3) 0.062(7) Uani 0.50 1 d PG A 1
C18 C -0.2095(6) -0.0227(5) 0.3964(3) 0.044(7) Uani 0.50 1 d PG A 1
C19 C -0.1843(6) -0.0312(5) 0.3804(3) 0.046(5) Uani 0.50 1 d PG A 1
C20 C -0.1531(6) 0.0046(6) 0.3665(3) 0.082(9) Uani 0.50 1 d PGU A 1
H20A H -0.1358 -0.0012 0.3555 0.099 Uiso 0.50 1 calc PR A 1
C21 C -0.1472(7) 0.0490(6) 0.3687(4) 0.096(10) Uani 0.50 1 d PGU A 1
H21A H -0.1260 0.0734 0.3592 0.115 Uiso 0.50 1 calc PR A 1
C22 C -0.1725(7) 0.0575(5) 0.3848(4) 0.117(16) Uani 0.50 1 d PG A 1
H22A H -0.1685 0.0877 0.3863 0.140 Uiso 0.50 1 calc PR A 1
O7 O -0.1891(4) -0.0765(4) 0.38111(19) 0.093(3) Uani 0.50 1 d PU A 1
N5' N -0.2589(3) 0.0023(3) 0.43043(17) 0.049(2) Uani 0.50 1 d P A 2
C16' C -0.2148(8) 0.0287(8) 0.4274(4) 0.039(5) Uani 0.50 1 d PU A 2
H16B H -0.2013 0.0582 0.4345 0.047 Uiso 0.50 1 calc PR A 2
C17' C -0.1829(6) 0.0197(6) 0.4148(4) 0.053(7) Uani 0.50 1 d PG A 2
C18' C -0.1962(6) -0.0242(5) 0.4063(4) 0.054(8) Uani 0.50 1 d PG A 2
C19' C -0.1641(8) -0.0319(7) 0.3948(4) 0.088(10) Uani 0.50 1 d PGU A 2
C20' C -0.1188(7) 0.0044(9) 0.3919(5) 0.131(15) Uani 0.50 1 d PGU A 2
H20B H -0.0969 -0.0008 0.3841 0.157 Uiso 0.50 1 calc PR A 2
C21' C -0.1056(5) 0.0483(8) 0.4004(5) 0.136(16) Uani 0.50 1 d PGU A 2
H21B H -0.0746 0.0730 0.3984 0.163 Uiso 0.50 1 calc PR A 2
C22' C -0.1376(6) 0.0559(5) 0.4119(4) 0.097(11) Uani 0.50 1 d PGU A 2
H22B H -0.1286 0.0859 0.4177 0.116 Uiso 0.50 1 calc PR A 2
O7' O -0.1891(4) -0.0765(4) 0.38111(19) 0.093(3) Uani 0.50 1 d PU A 2
C23 C -0.1787(12) -0.0868(12) 0.3592(6) 0.085(9) Uani 0.50 1 d PU A 1
H23A H -0.1976 -0.1203 0.3564 0.128 Uiso 0.50 1 calc PR A 1
H23B H -0.1457 -0.0774 0.3583 0.128 Uiso 0.50 1 calc PR A 1
H23C H -0.1858 -0.0699 0.3478 0.128 Uiso 0.50 1 calc PR A 1
C23' C -0.1530(14) -0.0883(14) 0.3757(7) 0.105(12) Uani 0.50 1 d PU A 2
H23D H -0.1676 -0.1217 0.3727 0.158 Uiso 0.50 1 calc PR A 2
H23E H -0.1314 -0.0800 0.3883 0.158 Uiso 0.50 1 calc PR A 2
H23F H -0.1359 -0.0710 0.3622 0.158 Uiso 0.50 1 calc PR A 2
C34 C -0.5479(7) 0.1541(6) 0.4461(3) 0.107(7) Uani 1 1 d . . .
H34A H -0.5276 0.1766 0.4575 0.160 Uiso 1 1 calc R . .
H34B H -0.5621 0.1226 0.4524 0.160 Uiso 1 1 calc R . .
H34C H -0.5723 0.1610 0.4419 0.160 Uiso 1 1 calc R . .
O18 O -0.5222(5) 0.1571(4) 0.4276(2) 0.108(4) Uani 1 1 d U . .
H18C H -0.5198 0.1328 0.4266 0.130 Uiso 1 1 d R . .
C35 C -0.5224(7) -0.1108(7) 0.3409(3) 0.109(6) Uani 1 1 d U . .
H35A H -0.5553 -0.1255 0.3450 0.164 Uiso 1 1 calc R . .
H35B H -0.5166 -0.1338 0.3334 0.164 Uiso 1 1 calc R . .
H35C H -0.5146 -0.0849 0.3305 0.164 Uiso 1 1 calc R . .
O19 O -0.4949(3) -0.0942(3) 0.36021(14) 0.060(2) Uani 1 1 d . . .
H19A H -0.4936 -0.0696 0.3653 0.072 Uiso 1 1 d R . .
O20 O -0.5195(3) -0.1065(3) 0.47195(13) 0.061(2) Uani 1 1 d . . .
H20C H -0.5246 -0.0843 0.4693 0.073 Uiso 1 1 d R . .
C36 C -0.5440(12) -0.1361(12) 0.4881(6) 0.191(13) Uani 1 1 d U . .
O2W O -0.5472(8) 0.1808(7) 0.3863(4) 0.085(6) Uani 0.50 1 d PU . .
H2WA H -0.5253 0.1925 0.3767 0.127 Uiso 0.50 1 d PR . .
H2WB H -0.5373 0.1742 0.3982 0.127 Uiso 0.50 1 d PR . .
O3W O -0.1686(8) 0.1924(8) 0.3944(4) 0.103(7) Uani 0.50 1 d PU . .
H3WA H -0.1729 0.2152 0.3919 0.155 Uiso 0.50 1 d PR . .
H3WB H -0.1866 0.1700 0.3859 0.155 Uiso 0.50 1 d PR . .
O4W O -0.2257(7) 0.1206(7) 0.3677(3) 0.086(6) Uani 0.50 1 d PU . .
H4WA H -0.2505 0.1021 0.3747 0.129 Uiso 0.50 1 d PR . .
H4WB H -0.2114 0.1066 0.3636 0.129 Uiso 0.50 1 d PR . .
C37 C -0.7886(17) -0.0275(17) 0.4931(8) 0.133(16) Uani 0.50 1 d PDU . .
H37A H -0.7553 -0.0134 0.4963 0.200 Uiso 0.50 1 calc PR . .
H37B H -0.7942 -0.0056 0.4844 0.200 Uiso 0.50 1 calc PR . .
H37C H -0.7990 -0.0560 0.4843 0.200 Uiso 0.50 1 calc PR . .
O21 O -0.8120(16) -0.0376(16) 0.5120(7) 0.211(19) Uani 0.50 1 d PDU . .
H21C H -0.8402 -0.0467 0.5153 0.253 Uiso 0.50 1 d PR . .
O5W O -0.221(2) 0.294(2) 0.3554(12) 0.34(4) Uani 0.50 1 d PU . .
H5WA H -0.2331 0.3112 0.3591 0.513 Uiso 0.50 1 d PR . .
H5WB H -0.2395 0.2734 0.3464 0.513 Uiso 0.50 1 d PR . .
O6W O -0.5782(15) -0.2080(15) 0.4742(7) 0.198(17) Uani 0.50 1 d PU . .
H6WA H -0.6065 -0.2227 0.4701 0.297 Uiso 0.50 1 d PR . .
H6WB H -0.5687 -0.2273 0.4758 0.297 Uiso 0.50 1 d PR . .
O7W O -0.824(2) 0.007(2) 0.5227(10) 0.29(3) Uani 0.50 1 d PU . .
H7WA H -0.7967 0.0262 0.5267 0.436 Uiso 0.50 1 d PR . .
H7WB H -0.8300 0.0164 0.5104 0.436 Uiso 0.50 1 d PR . .
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
O8 Gd1 O8 144.2(3) . 10_455
O8 Gd1 O1W 83.8(2) . 10_455
O8 Gd1 O1W 75.1(2) 10_455 10_455
O8 Gd1 O1W 75.1(2) . .
O8 Gd1 O1W 83.8(2) 10_455 .
O1W Gd1 O1W 107.0(4) 10_455 .
O8 Gd1 O3 138.1(2) . 10_455
O8 Gd1 O3 69.3(2) 10_455 10_455
O1W Gd1 O3 85.7(2) 10_455 10_455
O1W Gd1 O3 146.5(2) . 10_455
O8 Gd1 O3 69.3(2) . .
O8 Gd1 O3 138.1(2) 10_455 .
O1W Gd1 O3 146.5(2) 10_455 .
O1W Gd1 O3 85.7(2) . .
O3 Gd1 O3 100.8(3) 10_455 .
O8 Gd1 O1 68.5(2) . 10_455
O8 Gd1 O1 135.3(2) 10_455 10_455
O1W Gd1 O1 83.9(2) 10_455 10_455
O1W Gd1 O1 140.6(2) . 10_455
O3 Gd1 O1 70.1(2) 10_455 10_455
O3 Gd1 O1 68.0(2) . 10_455
O8 Gd1 O1 135.3(2) . .
O8 Gd1 O1 68.5(2) 10_455 .
O1W Gd1 O1 140.6(2) 10_455 .
O1W Gd1 O1 83.9(2) . .
O3 Gd1 O1 68.0(2) 10_455 .
O3 Gd1 O1 70.1(2) . .
O1 Gd1 O1 111.8(3) 10_455 .
O8 Gd1 Gd2 42.33(15) . 10_455
O8 Gd1 Gd2 173.00(15) 10_455 10_455
O1W Gd1 Gd2 106.28(18) 10_455 10_455
O1W Gd1 Gd2 102.13(17) . 10_455
O3 Gd1 Gd2 103.78(14) 10_455 10_455
O3 Gd1 Gd2 40.19(14) . 10_455
O1 Gd1 Gd2 39.33(15) 10_455 10_455
O1 Gd1 Gd2 108.14(14) . 10_455
O8 Gd1 Gd2 173.00(15) . .
O8 Gd1 Gd2 42.32(15) 10_455 .
O1W Gd1 Gd2 102.13(17) 10_455 .
O1W Gd1 Gd2 106.27(18) . .
O3 Gd1 Gd2 40.19(14) 10_455 .
O3 Gd1 Gd2 103.78(14) . .
O1 Gd1 Gd2 108.14(14) 10_455 .
O1 Gd1 Gd2 39.33(15) . .
Gd2 Gd1 Gd2 131.31(2) 10_455 .
O6 Gd2 O1 87.3(2) 10_455 .
O6 Gd2 O12 77.8(2) 10_455 .
O1 Gd2 O12 134.0(2) . .
O6 Gd2 O2 73.8(2) 10_455 .
O1 Gd2 O2 65.0(2) . .
O12 Gd2 O2 69.1(2) . .
O6 Gd2 O3 128.7(2) 10_455 10_455
O1 Gd2 O3 66.7(2) . 10_455
O12 Gd2 O3 151.0(2) . 10_455
O2 Gd2 O3 124.72(19) . 10_455
O6 Gd2 O11 92.5(3) 10_455 .
O1 Gd2 O11 148.2(3) . .
O12 Gd2 O11 76.5(2) . .
O2 Gd2 O11 144.9(2) . .
O3 Gd2 O11 89.3(2) 10_455 .
O6 Gd2 O10 139.0(3) 10_455 .
O1 Gd2 O10 133.5(2) . .
O12 Gd2 O10 74.3(2) . .
O2 Gd2 O10 121.3(2) . .
O3 Gd2 O10 77.0(2) 10_455 .
O11 Gd2 O10 52.3(3) . .
O6 Gd2 O8 142.2(2) 10_455 10_455
O1 Gd2 O8 64.9(2) . 10_455
O12 Gd2 O8 102.6(2) . 10_455
O2 Gd2 O8 71.4(2) . 10_455
O3 Gd2 O8 64.90(19) 10_455 10_455
O11 Gd2 O8 124.8(3) . 10_455
O10 Gd2 O8 74.0(2) . 10_455
O6 Gd2 N5' 69.2(3) 10_455 10_455
O1 Gd2 N5' 76.4(3) . 10_455
O12 Gd2 N5' 134.0(3) . 10_455
O2 Gd2 N5' 126.9(3) . 10_455
O3 Gd2 N5' 62.2(2) 10_455 10_455
O11 Gd2 N5' 73.9(3) . 10_455
O10 Gd2 N5' 111.7(3) . 10_455
O8 Gd2 N5' 123.1(2) 10_455 10_455
O6 Gd2 N5 69.2(3) 10_455 10_455
O1 Gd2 N5 76.4(3) . 10_455
O12 Gd2 N5 134.0(3) . 10_455
O2 Gd2 N5 126.9(3) . 10_455
O3 Gd2 N5 62.2(2) 10_455 10_455
O11 Gd2 N5 73.9(3) . 10_455
O10 Gd2 N5 111.7(3) . 10_455
O8 Gd2 N5 123.1(2) 10_455 10_455
N5' Gd2 N5 0.0(5) 10_455 10_455
O6 Gd2 C27 115.8(3) 10_455 .
O1 Gd2 C27 151.1(3) . .
O12 Gd2 C27 71.1(3) . .
O2 Gd2 C27 135.6(3) . .
O3 Gd2 C27 84.8(3) 10_455 .
O11 Gd2 C27 26.9(3) . .
O10 Gd2 C27 25.7(3) . .
O8 Gd2 C27 99.4(3) 10_455 .
N5' Gd2 C27 95.1(3) 10_455 .
N5 Gd2 C27 95.1(3) 10_455 .
O6 Gd2 Gd1 125.7(2) 10_455 .
O1 Gd2 Gd1 39.07(14) . .
O12 Gd2 Gd1 139.90(15) . .
O2 Gd2 Gd1 85.93(14) . .
O3 Gd2 Gd1 38.89(13) 10_455 .
O11 Gd2 Gd1 126.8(2) . .
O10 Gd2 Gd1 94.59(16) . .
O8 Gd2 Gd1 38.06(13) 10_455 .
N5' Gd2 Gd1 86.0(2) 10_455 .
N5 Gd2 Gd1 86.0(2) 10_455 .
C27 Gd2 Gd1 113.9(2) . .
O4 Gd3 O9 139.3(2) . 10_455
O4 Gd3 O17 72.1(2) . 12_345
O9 Gd3 O17 82.3(2) 10_455 12_345
O4 Gd3 O2 140.4(2) . .
O9 Gd3 O2 74.8(2) 10_455 .
O17 Gd3 O2 145.5(2) 12_345 .
O4 Gd3 O13 80.0(2) . .
O9 Gd3 O13 126.1(2) 10_455 .
O17 Gd3 O13 79.0(2) 12_345 .
O2 Gd3 O13 93.9(2) . .
O4 Gd3 N3 75.1(2) . .
O9 Gd3 N3 134.8(2) 10_455 .
O17 Gd3 N3 142.8(2) 12_345 .
O2 Gd3 N3 65.3(2) . .
O13 Gd3 N3 78.4(2) . .
O4 Gd3 O12 128.5(2) . .
O9 Gd3 O12 74.7(2) 10_455 .
O17 Gd3 O12 79.8(2) 12_345 .
O2 Gd3 O12 69.5(2) . .
O13 Gd3 O12 52.4(2) . .
N3 Gd3 O12 108.3(2) . .
O4 Gd3 O14 86.5(2) . .
O9 Gd3 O14 79.2(2) 10_455 .
O17 Gd3 O14 119.6(2) 12_345 .
O2 Gd3 O14 81.3(2) . .
O13 Gd3 O14 152.3(2) . .
N3 Gd3 O14 74.7(2) . .
O12 Gd3 O14 144.9(2) . .
O4 Gd3 O15 68.1(2) . .
O9 Gd3 O15 73.3(2) 10_455 .
O17 Gd3 O15 68.5(2) 12_345 .
O2 Gd3 O15 126.34(19) . .
O13 Gd3 O15 139.8(2) . .
N3 Gd3 O15 114.3(2) . .
O12 Gd3 O15 137.2(2) . .
O14 Gd3 O15 51.18(19) . .
O4 Gd3 C29 104.6(3) . .
O9 Gd3 C29 100.4(3) 10_455 .
O17 Gd3 C29 78.3(3) 12_345 .
O2 Gd3 C29 80.8(3) . .
O13 Gd3 C29 26.2(2) . .
N3 Gd3 C29 93.6(3) . .
O12 Gd3 C29 26.2(2) . .
O14 Gd3 C29 161.5(3) . .
O15 Gd3 C29 146.7(2) . .
O4 Gd3 C31 75.7(2) . .
O9 Gd3 C31 75.1(3) 10_455 .
O17 Gd3 C31 94.1(2) 12_345 .
O2 Gd3 C31 104.3(2) . .
O13 Gd3 C31 155.7(2) . .
N3 Gd3 C31 94.5(3) . .
O12 Gd3 C31 149.8(2) . .
O14 Gd3 C31 25.6(2) . .
O15 Gd3 C31 25.6(2) . .
C29 Gd3 C31 171.7(3) . .
O4 Gd3 Gd4 40.15(14) . .
O9 Gd3 Gd4 100.08(17) 10_455 .
O17 Gd3 Gd4 43.96(17) 12_345 .
O2 Gd3 Gd4 165.15(15) . .
O13 Gd3 Gd4 100.27(16) . .
N3 Gd3 Gd4 112.94(16) . .
O12 Gd3 Gd4 123.18(15) . .
O14 Gd3 Gd4 84.04(15) . .
O15 Gd3 Gd4 39.56(13) . .
C29 Gd3 Gd4 114.0(2) . .
C31 Gd3 Gd4 60.82(18) . .
O15 Gd4 O15 78.0(3) 12_345 .
O15 Gd4 O4 141.4(2) 12_345 .
O15 Gd4 O4 69.0(2) . .
O15 Gd4 O4 69.0(2) 12_345 12_345
O15 Gd4 O4 141.4(2) . 12_345
O4 Gd4 O4 148.4(3) . 12_345
O15 Gd4 O16 73.5(2) 12_345 12_345
O15 Gd4 O16 77.6(2) . 12_345
O4 Gd4 O16 116.3(2) . 12_345
O4 Gd4 O16 74.4(2) 12_345 12_345
O15 Gd4 O16 77.6(2) 12_345 .
O15 Gd4 O16 73.5(2) . .
O4 Gd4 O16 74.4(2) . .
O4 Gd4 O16 116.3(2) 12_345 .
O16 Gd4 O16 142.5(3) 12_345 .
O15 Gd4 O5 133.7(2) 12_345 .
O15 Gd4 O5 126.8(2) . .
O4 Gd4 O5 61.92(19) . .
O4 Gd4 O5 91.1(2) 12_345 .
O16 Gd4 O5 142.5(2) 12_345 .
O16 Gd4 O5 74.9(2) . .
O15 Gd4 O5 126.8(2) 12_345 12_345
O15 Gd4 O5 133.7(2) . 12_345
O4 Gd4 O5 91.1(2) . 12_345
O4 Gd4 O5 61.92(19) 12_345 12_345
O16 Gd4 O5 74.9(2) 12_345 12_345
O16 Gd4 O5 142.5(2) . 12_345
O5 Gd4 O5 67.8(3) . 12_345
O15 Gd4 O17 118.4(2) 12_345 12_345
O15 Gd4 O17 67.0(2) . 12_345
O4 Gd4 O17 66.18(19) . 12_345
O4 Gd4 O17 111.98(19) 12_345 12_345
O16 Gd4 O17 51.0(2) 12_345 12_345
O16 Gd4 O17 131.6(2) . 12_345
O5 Gd4 O17 107.8(2) . 12_345
O5 Gd4 O17 66.7(2) 12_345 12_345
O15 Gd4 O17 67.0(2) 12_345 .
O15 Gd4 O17 118.3(2) . .
O4 Gd4 O17 111.98(19) . .
O4 Gd4 O17 66.18(19) 12_345 .
O16 Gd4 O17 131.6(2) 12_345 .
O16 Gd4 O17 51.0(2) . .
O5 Gd4 O17 66.7(2) . .
O5 Gd4 O17 107.8(2) 12_345 .
O17 Gd4 O17 173.8(3) 12_345 .
O15 Gd4 C33 95.1(2) 12_345 12_345
O15 Gd4 C33 70.0(2) . 12_345
O4 Gd4 C33 91.9(2) . 12_345
O4 Gd4 C33 93.2(2) 12_345 12_345
O16 Gd4 C33 24.7(2) 12_345 12_345
O16 Gd4 C33 143.5(2) . 12_345
O5 Gd4 C33 128.5(3) . 12_345
O5 Gd4 C33 69.4(2) 12_345 12_345
O17 Gd4 C33 26.3(2) 12_345 12_345
O17 Gd4 C33 156.1(2) . 12_345
O15 Gd4 C33 70.0(2) 12_345 .
O15 Gd4 C33 95.1(2) . .
O4 Gd4 C33 93.2(2) . .
O4 Gd4 C33 91.9(2) 12_345 .
O16 Gd4 C33 143.5(2) 12_345 .
O16 Gd4 C33 24.7(2) . .
O5 Gd4 C33 69.4(2) . .
O5 Gd4 C33 128.5(3) 12_345 .
O17 Gd4 C33 156.1(2) 12_345 .
O17 Gd4 C33 26.3(2) . .
C33 Gd4 C33 161.2(4) 12_345 .
N1 O1 Gd1 133.3(5) . .
N1 O1 Gd2 125.0(5) . .
Gd1 O1 Gd2 101.6(2) . .
C6 O2 Gd3 118.1(5) . .
C6 O2 Gd2 126.2(5) . .
Gd3 O2 Gd2 107.2(2) . .
C15 O3 Gd1 122.8(5) . .
C15 O3 Gd2 118.8(5) . 10_455
Gd1 O3 Gd2 100.9(2) . 10_455
C9 O4 Gd3 135.8(5) . .
C9 O4 Gd4 122.1(5) . .
Gd3 O4 Gd4 101.9(2) . .
C10 O5 C14 116.4(7) . .
C10 O5 Gd4 119.7(5) . .
C14 O5 Gd4 122.9(5) . .
C25 O8 Gd1 144.7(6) . .
C25 O8 Gd2 114.4(6) . 10_455
Gd1 O8 Gd2 99.6(2) . 10_455
C25 O9 Gd3 135.2(6) . 10_455
C27 O10 Gd2 94.3(6) . .
C27 O11 Gd2 93.1(7) . .
C29 O12 Gd2 133.2(6) . .
C29 O12 Gd3 93.6(6) . .
Gd2 O12 Gd3 104.0(2) . .
C29 O13 Gd3 94.6(6) . .
C31 O14 Gd3 95.3(6) . .
C31 O15 Gd4 137.5(6) . .
C31 O15 Gd3 94.0(5) . .
Gd4 O15 Gd3 97.7(2) . .
C33 O16 Gd4 97.9(6) . .
C33 O17 Gd3 132.3(6) . 12_345
C33 O17 Gd4 91.2(5) . .
Gd3 O17 Gd4 97.1(2) 12_345 .
Gd1 O1W H1WA 112.5 . .
Gd1 O1W H1WB 137.7 . .
H1WA O1W H1WB 108.3 . .
O1 N1 C1 121.0(7) . .
O1 N1 C5 115.9(7) . .
C1 N1 C5 123.0(7) . .
C6 N2 N3 111.7(7) . .
C7 N3 N2 112.2(7) . .
C7 N3 Gd3 130.5(6) . .
N2 N3 Gd3 117.3(5) . .
C15 N4 N5 110.9(8) . .
N1 C1 C2 117.3(8) . .
N1 C1 C6 122.0(7) . .
C2 C1 C6 120.6(8) . .
C3 C2 C1 121.3(9) . .
C3 C2 H2A 119.3 . .
C1 C2 H2A 119.3 . .
C2 C3 C4 119.5(9) . .
C2 C3 H3A 120.2 . .
C4 C3 H3A 120.2 . .
C3 C4 C5 119.6(8) . .
C3 C4 H4A 120.2 . .
C5 C4 H4A 120.2 . .
N1 C5 C4 119.2(8) . .
N1 C5 C15 117.5(7) . .
C4 C5 C15 123.3(8) . .
O2 C6 N2 127.3(8) . .
O2 C6 C1 121.0(7) . .
N2 C6 C1 111.6(7) . .
N3 C7 C8 126.6(8) . .
N3 C7 H7A 116.7 . .
C8 C7 H7A 116.7 . .
C9 C8 C13 119.1(9) . .
C9 C8 C7 125.7(8) . .
C13 C8 C7 115.2(8) . .
O4 C9 C8 124.8(8) . .
O4 C9 C10 117.7(8) . .
C8 C9 C10 117.5(8) . .
C11 C10 O5 124.9(8) . .
C11 C10 C9 122.8(9) . .
O5 C10 C9 112.2(8) . .
C10 C11 C12 118.8(9) . .
C10 C11 H11A 120.6 . .
C12 C11 H11A 120.6 . .
C13 C12 C11 120.1(9) . .
C13 C12 H12A 120.0 . .
C11 C12 H12A 120.0 . .
C12 C13 C8 121.6(9) . .
C12 C13 H13A 119.2 . .
C8 C13 H13A 119.2 . .
O5 C14 H14A 109.5 . .
O5 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
O5 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N4 C15 O3 126.8(8) . .
N4 C15 C5 114.2(8) . .
O3 C15 C5 119.0(7) . .
C25 C24 H24A 109.5 . .
C25 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C25 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O9 C25 O8 121.4(9) . .
O9 C25 C24 120.8(9) . .
O8 C25 C24 117.7(8) . .
C27 C26 H26A 109.5 . .
C27 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C27 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O10 C27 O11 119.2(10) . .
O10 C27 C26 121.7(12) . .
O11 C27 C26 119.2(12) . .
O10 C27 Gd2 60.0(5) . .
O11 C27 Gd2 60.0(5) . .
C26 C27 Gd2 169.5(8) . .
C29 C28 H28A 109.5 . .
C29 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C29 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O12 C29 O13 119.5(9) . .
O12 C29 C28 120.0(10) . .
O13 C29 C28 120.6(9) . .
O12 C29 Gd3 60.2(5) . .
O13 C29 Gd3 59.2(5) . .
C28 C29 Gd3 178.9(10) . .
C31 C30 H30A 109.5 . .
C31 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C31 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O15 C31 O14 119.6(9) . .
O15 C31 C30 121.0(8) . .
O14 C31 C30 119.4(9) . .
O15 C31 Gd3 60.4(5) . .
O14 C31 Gd3 59.1(5) . .
C30 C31 Gd3 178.4(7) . .
C33 C32 H32A 109.5 . .
C33 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C33 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O16 C33 O17 119.9(9) . .
O16 C33 C32 122.6(9) . .
O17 C33 C32 117.6(9) . .
O16 C33 Gd4 57.4(5) . .
O17 C33 Gd4 62.5(5) . .
C32 C33 Gd4 179.0(8) . .
C18 O6 C18' 33.3(11) . .
C18 O6 Gd2 145.4(9) . 10_455
C18' O6 Gd2 144.1(10) . 10_455
C16 N5 N4 108.2(12) . .
C16 N5 Gd2 131.0(11) . 10_455
N4 N5 Gd2 117.6(6) . 10_455
N5 C16 C17 122.7(17) . .
N5 C16 H16A 118.6 . .
C17 C16 H16A 118.6 . .
C18 C17 C22 120.0 . .
C18 C17 C16 123.2(14) . .
C22 C17 C16 116.7(14) . .
O6 C18 C17 122.9(11) . .
O6 C18 C19 116.9(11) . .
C17 C18 C19 120.0 . .
C20 C19 C18 120.0 . .
C20 C19 O7 124.2(11) . .
C18 C19 O7 115.5(11) . .
C19 C20 C21 120.0 . .
C19 C20 H20A 120.0 . .
C21 C20 H20A 120.0 . .
C22 C21 C20 120.0 . .
C22 C21 H21A 120.0 . .
C20 C21 H21A 120.0 . .
C21 C22 C17 120.0 . .
C21 C22 H22A 120.0 . .
C17 C22 H22A 120.0 . .
C19 O7 C23 108.0(18) . .
C17' C16' H16B 115.3 . .
C18' C17' C22' 120.0 . .
C18' C17' C16' 121.7(15) . .
C22' C17' C16' 118.3(15) . .
O6 C18' C19' 119.8(13) . .
O6 C18' C17' 120.1(13) . .
C19' C18' C17' 120.0 . .
C18' C19' C20' 120.0 . .
C21' C20' C19' 120.0 . .
C21' C20' H20B 120.0 . .
C19' C20' H20B 120.0 . .
C22' C21' C20' 120.0 . .
C22' C21' H21B 120.0 . .
C20' C21' H21B 120.0 . .
C21' C22' C17' 120.0 . .
C21' C22' H22B 120.0 . .
C17' C22' H22B 120.0 . .
H23D C23' H23E 109.5 . .
H23D C23' H23F 109.5 . .
H23E C23' H23F 109.5 . .
O18 C34 H34A 109.5 . .
O18 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
O18 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C34 O18 H18C 110.0 . .
O19 C35 H35A 109.5 . .
O19 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
O19 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C35 O19 H19A 112.5 . .
C36 O20 H20C 117.6 . .
H2WA O2W H2WB 108.6 . .
H3WA O3W H3WB 108.4 . .
H4WA O4W H4WB 110.2 . .
O21 C37 H37A 109.5 . .
O21 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
O21 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C37 O21 H21C 133.8 . .
H5WA O5W H5WB 109.6 . .
H6WA O6W H6WB 108.5 . .
H7WA O7W H7WB 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O8 2.334(6) .
Gd1 O8 2.335(6) 10_455
Gd1 O1W 2.355(7) 10_455
Gd1 O1W 2.355(7) .
Gd1 O3 2.387(6) 10_455
Gd1 O3 2.387(6) .
Gd1 O1 2.402(6) 10_455
Gd1 O1 2.402(6) .
Gd1 Gd2 3.7337(5) 10_455
Gd1 Gd2 3.7338(5) .
Gd2 O6 2.236(7) 10_455
Gd2 O1 2.416(6) .
Gd2 O12 2.424(6) .
Gd2 O2 2.449(6) .
Gd2 O3 2.454(6) 10_455
Gd2 O11 2.464(8) .
Gd2 O10 2.467(7) .
Gd2 O8 2.550(6) 10_455
Gd2 N5' 2.552(9) 10_455
Gd2 N5 2.552(9) 10_455
Gd2 C27 2.841(11) .
Gd3 O4 2.325(6) .
Gd3 O9 2.342(6) 10_455
Gd3 O17 2.343(6) 12_345
Gd3 O2 2.357(6) .
Gd3 O13 2.462(6) .
Gd3 N3 2.471(7) .
Gd3 O12 2.485(6) .
Gd3 O14 2.506(6) .
Gd3 O15 2.534(6) .
Gd3 C29 2.856(11) .
Gd3 C31 2.907(10) .
Gd3 Gd4 3.7013(4) .
Gd4 O15 2.379(6) 12_345
Gd4 O15 2.379(6) .
Gd4 O4 2.439(6) .
Gd4 O4 2.439(6) 12_345
Gd4 O16 2.482(7) 12_345
Gd4 O16 2.482(7) .
Gd4 O5 2.523(6) .
Gd4 O5 2.523(6) 12_345
Gd4 O17 2.589(7) 12_345
Gd4 O17 2.589(7) .
Gd4 C33 2.918(9) 12_345
Gd4 C33 2.918(9) .
O1 N1 1.341(9) .
O2 C6 1.291(10) .
O3 C15 1.293(10) .
O3 Gd2 2.454(6) 10_455
O4 C9 1.317(10) .
O5 C10 1.382(11) .
O5 C14 1.439(10) .
O8 C25 1.292(11) .
O8 Gd2 2.550(6) 10_455
O9 C25 1.223(11) .
O9 Gd3 2.342(6) 10_455
O10 C27 1.233(13) .
O11 C27 1.285(14) .
O12 C29 1.262(11) .
O13 C29 1.266(12) .
O14 C31 1.260(11) .
O15 C31 1.259(11) .
O16 C33 1.231(11) .
O17 C33 1.294(11) .
O17 Gd3 2.343(6) 12_345
O1W H1WA 0.8499 .
O1W H1WB 0.8506 .
N1 C1 1.349(11) .
N1 C5 1.361(11) .
N2 C6 1.293(11) .
N2 N3 1.402(10) .
N3 C7 1.291(11) .
N4 C15 1.283(12) .
N4 N5 1.432(12) .
C1 C2 1.388(12) .
C1 C6 1.517(12) .
C2 C3 1.370(13) .
C2 H2A 0.9500 .
C3 C4 1.373(14) .
C3 H3A 0.9500 .
C4 C5 1.378(12) .
C4 H4A 0.9500 .
C5 C15 1.493(12) .
C7 C8 1.444(13) .
C7 H7A 0.9500 .
C8 C9 1.402(12) .
C8 C13 1.413(13) .
C9 C10 1.416(12) .
C10 C11 1.361(13) .
C11 C12 1.406(14) .
C11 H11A 0.9500 .
C12 C13 1.356(14) .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C24 C25 1.487(14) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C26 C27 1.481(16) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C28 C29 1.476(15) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C30 C31 1.486(14) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C32 C33 1.491(14) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
O6 C18 1.298(13) .
O6 C18' 1.323(16) .
O6 Gd2 2.236(7) 10_455
N5 C16 1.36(2) .
N5 Gd2 2.552(9) 10_455
C16 C17 1.47(2) .
C16 H16A 0.9500 .
C17 C18 1.3900 .
C17 C22 1.3900 .
C18 C19 1.3900 .
C19 C20 1.3900 .
C19 O7 1.431(17) .
C20 C21 1.3900 .
C20 H20A 0.9500 .
C21 C22 1.3900 .
C21 H21A 0.9500 .
C22 H22A 0.9500 .
O7 C23 1.43(3) .
C16' C17' 1.44(3) .
C16' H16B 0.9500 .
C17' C18' 1.3900 .
C17' C22' 1.3900 .
C18' C19' 1.3900 .
C19' C20' 1.3900 .
C20' C21' 1.3900 .
C20' H20B 0.9500 .
C21' C22' 1.3900 .
C21' H21B 0.9500 .
C22' H22B 0.9500 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C23' H23D 0.9800 .
C23' H23E 0.9800 .
C23' H23F 0.9800 .
C34 O18 1.365(19) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
O18 H18C 0.8500 .
C35 O19 1.399(19) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
O19 H19A 0.8498 .
O20 C36 1.32(3) .
O20 H20C 0.8500 .
O2W H2WA 0.8504 .
O2W H2WB 0.8499 .
O3W H3WA 0.8501 .
O3W H3WB 0.8500 .
O4W H4WA 0.8500 .
O4W H4WB 0.8502 .
C37 O21 1.313(10) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
O21 H21C 0.8498 .
O5W H5WA 0.8502 .
O5W H5WB 0.8500 .
O6W H6WA 0.8499 .
O6W H6WB 0.8499 .
O7W H7WA 0.8502 .
O7W H7WB 0.8496 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 -0.001 2859.7 74.4
2 0.667 0.333 0.141 2856.2 75.4
3 0.333 0.667 0.474 2856.1 75.4
