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#$Date: 2023-03-10 11:11:52 +0200 (Fri, 10 Mar 2023) $
#$Revision: 281799 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/69/8106907.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_8106907
loop_
_publ_author_name
'Chen, Qifan'
'Huang, Fang'
'Quan, Wenjing'
'Lu, Yanhua'
'Zhang, Fang'
'Liu, Fei'
_publ_section_title
;
 The crystal structure of
 hexaqua(μ2-3-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)propanoato-1κ2
 O,O′;2\kO′)(3-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)propanoato-\kO)(3-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)propanoato-κ2
 O,O′)digadolinium(III) octahydrate, C60H76Gd2N18O32
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              457
_journal_page_last               460
_journal_paper_doi               10.1515/ncrs-2015-0136
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety
;
 'C60 H60 Gd2 N18 O24, 8(H2 O)'
;
_chemical_formula_sum            'C60 H76 Gd2 N18 O32'
_chemical_formula_weight         1875.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 116.51(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.560(5)
_cell_length_b                   31.243(5)
_cell_length_c                   12.383(4)
_cell_measurement_reflns_used    4245
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6994
_cell_measurement_theta_min      3.2537
_cell_volume                     3656(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12131
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    1.900
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.365
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         6453
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
'calc w=1/[σ²(Fo²)+(0.0366P)²+3.4114P] where P=(Fo²+2Fc²)/3'
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                5554
_reflns_number_total             6453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0136_suppl.cif
_cod_data_source_block           exp_266_109
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106907
_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.
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C1 C -0.1408(5) -0.06864(17) -0.0531(4) 0.0280(12) Uani 1 1 d . . .
C2 C -0.0531(6) -0.10057(18) -0.0795(5) 0.0359(13) Uani 1 1 d . . .
H2A H -0.0726 -0.1288 -0.0580 0.043 Uiso 1 1 calc R . .
H2B H 0.0460 -0.0944 -0.0286 0.043 Uiso 1 1 calc R . .
C3 C -0.0779(7) -0.10150(19) -0.2108(5) 0.0436(15) Uani 1 1 d . . .
H3A H -0.1596 -0.0839 -0.2588 0.052 Uiso 1 1 calc R . .
H3B H 0.0034 -0.0890 -0.2158 0.052 Uiso 1 1 calc R . .
C4 C -0.1016(5) -0.14526(18) -0.2629(4) 0.0307(12) Uani 1 1 d . . .
C5 C -0.1338(5) -0.20988(17) -0.3102(4) 0.0273(12) Uani 1 1 d . . .
C6 C -0.1509(5) -0.25673(17) -0.3011(4) 0.0282(12) Uani 1 1 d . . .
C7 C -0.1345(5) -0.27531(19) -0.1949(5) 0.0333(13) Uani 1 1 d . . .
H7 H -0.1144 -0.2586 -0.1270 0.040 Uiso 1 1 calc R . .
C8 C -0.1485(6) -0.31927(19) -0.1906(5) 0.0371(13) Uani 1 1 d . . .
H8 H -0.1369 -0.3315 -0.1183 0.045 Uiso 1 1 calc R . .
C9 C -0.1838(5) -0.28311(18) -0.3997(5) 0.0339(13) Uani 1 1 d . . .
H9 H -0.1987 -0.2716 -0.4737 0.041 Uiso 1 1 calc R . .
C10 C -0.1942(6) -0.32624(19) -0.3875(5) 0.0368(13) Uani 1 1 d . . .
H10 H -0.2140 -0.3436 -0.4541 0.044 Uiso 1 1 calc R . .
C11 C -0.5969(5) -0.07027(17) 0.0213(4) 0.0287(12) Uani 1 1 d . . .
C12 C -0.5530(6) -0.11709(19) 0.0502(5) 0.0415(14) Uani 1 1 d . . .
H12A H -0.6261 -0.1356 -0.0068 0.050 Uiso 1 1 calc R . .
H12B H -0.4662 -0.1223 0.0434 0.050 Uiso 1 1 calc R . .
C13 C -0.5305(7) -0.1269(2) 0.1769(5) 0.0458(15) Uani 1 1 d . . .
H13A H -0.4526 -0.1097 0.2332 0.055 Uiso 1 1 calc R . .
H13B H -0.6147 -0.1187 0.1846 0.055 Uiso 1 1 calc R . .
C14 C -0.4995(6) -0.17311(19) 0.2110(5) 0.0380(13) Uani 1 1 d . . .
C15 C -0.4762(5) -0.23923(18) 0.2287(5) 0.0327(13) Uani 1 1 d . . .
C16 C -0.4725(5) -0.28517(19) 0.2008(5) 0.0336(13) Uani 1 1 d . . .
C17 C -0.4801(6) -0.2981(2) 0.0924(5) 0.0436(15) Uani 1 1 d . . .
H17 H -0.4899 -0.2781 0.0336 0.052 Uiso 1 1 calc R . .
C18 C -0.4731(7) -0.3411(2) 0.0717(5) 0.0475(16) Uani 1 1 d . . .
H18 H -0.4786 -0.3493 -0.0024 0.057 Uiso 1 1 calc R . .
C19 C -0.4586(6) -0.31646(19) 0.2847(5) 0.0390(14) Uani 1 1 d . . .
H19 H -0.4531 -0.3088 0.3593 0.047 Uiso 1 1 calc R . .
C20 C -0.4530(6) -0.3590(2) 0.2571(5) 0.0444(15) Uani 1 1 d . . .
H20 H -0.4447 -0.3795 0.3142 0.053 Uiso 1 1 calc R . .
C21 C -0.1855(5) 0.03420(17) 0.3213(4) 0.0295(12) Uani 1 1 d . . .
C22 C -0.2381(6) 0.0537(2) 0.4071(5) 0.0396(14) Uani 1 1 d . . .
H22A H -0.3375 0.0607 0.3615 0.048 Uiso 1 1 calc R . .
H22B H -0.2300 0.0324 0.4668 0.048 Uiso 1 1 calc R . .
C23 C -0.1585(7) 0.0937(2) 0.4719(5) 0.0429(15) Uani 1 1 d . . .
H23A H -0.1874 0.1011 0.5337 0.052 Uiso 1 1 calc R . .
H23B H -0.0582 0.0872 0.5121 0.052 Uiso 1 1 calc R . .
C24 C -0.1798(5) 0.1314(2) 0.3940(4) 0.0346(13) Uani 1 1 d . . .
C25 C -0.1917(5) 0.19126(19) 0.3156(5) 0.0328(13) Uani 1 1 d . . .
C26 C -0.1873(5) 0.2381(2) 0.3042(5) 0.0355(13) Uani 1 1 d . . .
C27 C -0.2098(6) 0.2581(2) 0.1973(5) 0.0472(16) Uani 1 1 d . . .
H27 H -0.2322 0.2422 0.1277 0.057 Uiso 1 1 calc R . .
C28 C -0.1983(7) 0.3020(2) 0.1958(6) 0.0531(18) Uani 1 1 d . . .
H28 H -0.2117 0.3149 0.1238 0.064 Uiso 1 1 calc R . .
C29 C -0.1506(7) 0.3077(2) 0.3913(6) 0.0542(17) Uani 1 1 d . . .
H29 H -0.1320 0.3246 0.4586 0.065 Uiso 1 1 calc R . .
C30 C -0.1570(6) 0.2638(2) 0.4032(5) 0.0447(15) Uani 1 1 d . . .
H30 H -0.1409 0.2518 0.4769 0.054 Uiso 1 1 calc R . .
Gd1 Gd -0.28684(2) -0.016319(8) 0.048087(19) 0.02477(10) Uani 1 1 d . . .
N1 N -0.1774(5) -0.34488(15) -0.2840(4) 0.0381(11) Uani 1 1 d . . .
N2 N -0.1411(5) -0.19239(15) -0.4073(4) 0.0373(11) Uani 1 1 d . . .
N3 N -0.1085(5) -0.18180(14) -0.2162(4) 0.0337(11) Uani 1 1 d . . .
N4 N -0.4589(5) -0.37205(17) 0.1517(5) 0.0487(13) Uani 1 1 d . . .
N5 N -0.4449(6) -0.22691(16) 0.3375(4) 0.0473(13) Uani 1 1 d . . .
N6 N -0.5111(5) -0.20657(16) 0.1449(4) 0.0409(12) Uani 1 1 d . . .
N7 N -0.1691(5) 0.32721(19) 0.2909(6) 0.0578(15) Uani 1 1 d . . .
N8 N -0.1705(5) 0.17158(15) 0.4220(4) 0.0344(11) Uani 1 1 d . . .
N9 N -0.2149(5) 0.16567(16) 0.2264(4) 0.0425(12) Uani 1 1 d . . .
O1 O -0.1420(4) -0.02986(11) -0.0809(3) 0.0289(8) Uani 1 1 d . . .
O2 O -0.2097(4) -0.08188(12) 0.0018(3) 0.0359(9) Uani 1 1 d . . .
O3 O -0.0379(4) -0.00404(12) 0.1646(3) 0.0332(9) Uani 1 1 d D . .
H302 H -0.0246 0.0109 0.2255 0.040 Uiso 1 1 d RD . .
H301 H 0.0233 0.0021 0.1412 0.040 Uiso 1 1 d RD . .
O4 O -0.2207(4) -0.06667(12) 0.2151(3) 0.0378(9) Uani 1 1 d . . .
H101 H -0.1481 -0.0823 0.2479 0.045 Uiso 1 1 d R . .
H102 H -0.2337 -0.0542 0.2702 0.045 Uiso 1 1 d R . .
O5 O -0.43849(14) -0.02093(4) -0.16708(11) 0.0394(10) Uani 1 1 d . . .
H501 H -0.5208 -0.0172 -0.2244 0.047 Uiso 1 1 d R . .
H502 H -0.3846 -0.0287 -0.1979 0.047 Uiso 1 1 d R . .
O6 O -0.51115(14) -0.04443(4) 0.01452(11) 0.0348(9) Uani 1 1 d R . .
O7 O -0.27910(14) 0.01915(4) 0.22262(11) 0.0304(8) Uani 1 1 d R . .
O8 O -0.05935(14) 0.03412(4) 0.34981(11) 0.0405(10) Uani 1 1 d R . .
O9 O -0.20528(14) 0.12488(4) 0.27854(11) 0.0411(10) Uani 1 1 d R . .
O10 O -0.45949(14) -0.18208(4) 0.32725(11) 0.0517(11) Uani 1 1 d R . .
O11 O -0.11867(14) -0.14828(4) -0.37868(11) 0.0392(9) Uani 1 1 d R . .
O12 O -0.28184(14) 0.05944(4) -0.00270(11) 0.0359(9) Uani 1 1 d R . .
O2W O -0.2001(4) -0.05660(17) 0.4462(3) 0.0578(13) Uani 1 1 d . . .
H789 H -0.1991 -0.0839 0.4438 0.069 Uiso 1 1 d R . .
H876 H -0.1226 -0.0491 0.5075 0.069 Uiso 1 1 d R . .
O4W O -0.3993(4) -0.05396(16) -0.4486(4) 0.0586(12) Uani 1 1 d . . .
H567 H -0.3817 -0.0319 -0.4036 0.070 Uiso 1 1 d R . .
H456 H -0.3510 -0.0520 -0.4878 0.070 Uiso 1 1 d R . .
O3W O -0.3806(5) 0.02505(15) -0.3334(4) 0.0621(13) Uani 1 1 d . . .
H992 H -0.3998 0.0426 -0.2905 0.075 Uiso 1 1 d R . .
H991 H -0.3757 0.0391 -0.3903 0.075 Uiso 1 1 d R . .
O1W O -0.1557(5) 0.08172(16) 0.7480(4) 0.0652(13) Uani 1 1 d . . .
H999 H -0.1118 0.1046 0.7813 0.078 Uiso 1 1 d R . .
H998 H -0.0940 0.0624 0.7600 0.078 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 -0.1650 3.9040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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
O1 C1 O2 121.6(5) . .
O1 C1 C2 121.0(5) . .
O2 C1 C2 117.4(5) . .
O1 C1 Gd1 68.4(3) . .
O2 C1 Gd1 53.6(3) . .
C2 C1 Gd1 167.5(4) . .
C1 C2 C3 114.7(5) . .
C1 C2 H2A 108.6 . .
C3 C2 H2A 108.6 . .
C1 C2 H2B 108.6 . .
C3 C2 H2B 108.6 . .
H2A C2 H2B 107.6 . .
C4 C3 C2 113.3(5) . .
C4 C3 H3A 108.9 . .
C2 C3 H3A 108.9 . .
C4 C3 H3B 108.9 . .
C2 C3 H3B 108.9 . .
H3A C3 H3B 107.7 . .
N3 C4 O11 113.6(5) . .
N3 C4 C3 130.5(5) . .
O11 C4 C3 115.9(4) . .
N2 C5 N3 115.0(5) . .
N2 C5 C6 122.0(5) . .
N3 C5 C6 123.0(4) . .
C7 C6 C9 117.9(5) . .
C7 C6 C5 121.4(5) . .
C9 C6 C5 120.7(5) . .
C6 C7 C8 119.0(5) . .
C6 C7 H7 120.5 . .
C8 C7 H7 120.5 . .
N1 C8 C7 123.6(5) . .
N1 C8 H8 118.2 . .
C7 C8 H8 118.2 . .
C10 C9 C6 119.4(5) . .
C10 C9 H9 120.3 . .
C6 C9 H9 120.3 . .
N1 C10 C9 123.3(5) . .
N1 C10 H10 118.3 . .
C9 C10 H10 118.3 . .
O12 C11 O6 122.1(4) 3_455 .
O12 C11 C12 118.9(4) 3_455 .
O6 C11 C12 118.9(4) . .
O12 C11 Gd1 55.5(2) 3_455 3_455
O6 C11 Gd1 66.7(2) . 3_455
C12 C11 Gd1 173.7(4) . 3_455
C13 C12 C11 109.2(5) . .
C13 C12 H12A 109.8 . .
C11 C12 H12A 109.8 . .
C13 C12 H12B 109.8 . .
C11 C12 H12B 109.8 . .
H12A C12 H12B 108.3 . .
C14 C13 C12 113.7(5) . .
C14 C13 H13A 108.8 . .
C12 C13 H13A 108.8 . .
C14 C13 H13B 108.8 . .
C12 C13 H13B 108.8 . .
H13A C13 H13B 107.7 . .
N6 C14 O10 113.9(5) . .
N6 C14 C13 130.5(5) . .
O10 C14 C13 115.5(5) . .
N5 C15 N6 114.8(5) . .
N5 C15 C16 120.7(5) . .
N6 C15 C16 124.5(5) . .
C17 C16 C19 117.9(6) . .
C17 C16 C15 121.2(5) . .
C19 C16 C15 120.9(5) . .
C16 C17 C18 119.0(6) . .
C16 C17 H17 120.5 . .
C18 C17 H17 120.5 . .
N4 C18 C17 124.3(6) . .
N4 C18 H18 117.9 . .
C17 C18 H18 117.9 . .
C20 C19 C16 119.7(5) . .
C20 C19 H19 120.2 . .
C16 C19 H19 120.2 . .
N4 C20 C19 123.1(6) . .
N4 C20 H20 118.5 . .
C19 C20 H20 118.5 . .
O8 C21 O7 124.0(4) . .
O8 C21 C22 119.3(4) . .
O7 C21 C22 116.6(4) . .
C23 C22 C21 114.1(5) . .
C23 C22 H22A 108.7 . .
C21 C22 H22A 108.7 . .
C23 C22 H22B 108.7 . .
C21 C22 H22B 108.7 . .
H22A C22 H22B 107.6 . .
C24 C23 C22 115.1(5) . .
C24 C23 H23A 108.5 . .
C22 C23 H23A 108.5 . .
C24 C23 H23B 108.5 . .
C22 C23 H23B 108.5 . .
H23A C23 H23B 107.5 . .
N8 C24 O9 112.7(5) . .
N8 C24 C23 128.9(5) . .
O9 C24 C23 118.3(5) . .
N9 C25 N8 115.4(5) . .
N9 C25 C26 122.2(5) . .
N8 C25 C26 122.4(5) . .
C30 C26 C27 117.4(6) . .
C30 C26 C25 119.9(5) . .
C27 C26 C25 122.7(5) . .
C28 C27 C26 118.9(6) . .
C28 C27 H27 120.5 . .
C26 C27 H27 120.5 . .
N7 C28 C27 124.3(6) . .
N7 C28 H28 117.8 . .
C27 C28 H28 117.8 . .
N7 C29 C30 124.3(7) . .
N7 C29 H29 117.8 . .
C30 C29 H29 117.8 . .
C26 C30 C29 119.0(6) . .
C26 C30 H30 120.5 . .
C29 C30 H30 120.5 . .
O2 Gd1 O6 93.52(10) . .
O2 Gd1 O7 137.84(9) . .
O6 Gd1 O7 87.6 . .
O2 Gd1 O3 83.16(13) . .
O6 Gd1 O3 154.33(9) . .
O7 Gd1 O3 78.27(9) . .
O2 Gd1 O5 79.18(9) . .
O6 Gd1 O5 70.65(5) . .
O7 Gd1 O5 139.32(6) . .
O3 Gd1 O5 132.81(9) . .
O2 Gd1 O4 69.39(12) . .
O6 Gd1 O4 78.25(10) . .
O7 Gd1 O4 69.65(9) . .
O3 Gd1 O4 76.76(13) . .
O5 Gd1 O4 133.81(9) . .
O2 Gd1 O12 136.29(9) . .
O6 Gd1 O12 116.36(6) . .
O7 Gd1 O12 77.8 . .
O3 Gd1 O12 81.76(10) . .
O5 Gd1 O12 81.66(4) . .
O4 Gd1 O12 143.90(9) . .
O2 Gd1 O1 51.13(11) . .
O6 Gd1 O1 128.49(8) . .
O7 Gd1 O1 143.85(8) . .
O3 Gd1 O1 67.76(11) . .
O5 Gd1 O1 67.06(9) . .
O4 Gd1 O1 112.20(12) . .
O12 Gd1 O1 85.22(8) . .
O2 Gd1 O6 148.49(9) . 3_455
O6 Gd1 O6 67.18(6) . 3_455
O7 Gd1 O6 68.8 . 3_455
O3 Gd1 O6 125.03(10) . 3_455
O5 Gd1 O6 71.11(5) . 3_455
O4 Gd1 O6 126.01(9) . 3_455
O12 Gd1 O6 49.68(6) . 3_455
O1 Gd1 O6 121.72(8) . 3_455
O2 Gd1 C1 25.50(13) . .
O6 Gd1 C1 113.41(11) . .
O7 Gd1 C1 147.42(10) . .
O3 Gd1 C1 72.39(13) . .
O5 Gd1 C1 73.03(10) . .
O4 Gd1 C1 89.80(13) . .
O12 Gd1 C1 110.96(11) . .
O1 Gd1 C1 25.74(12) . .
O6 Gd1 C1 141.27(10) 3_455 .
O2 Gd1 C11 150.51(13) . 3_455
O6 Gd1 C11 92.02(11) . 3_455
O7 Gd1 C11 71.30(11) . 3_455
O3 Gd1 C11 103.39(13) . 3_455
O5 Gd1 C11 75.43(10) . 3_455
O4 Gd1 C11 140.03(13) . 3_455
O12 Gd1 C11 24.64(10) . 3_455
O1 Gd1 C11 104.21(13) . 3_455
O6 Gd1 C11 25.04(10) 3_455 3_455
C1 Gd1 C11 128.97(15) . 3_455
C8 N1 C10 116.8(5) . .
C5 N2 O11 104.2(4) . .
C4 N3 C5 102.2(4) . .
C18 N4 C20 116.1(5) . .
C15 N5 O10 103.6(4) . .
C14 N6 C15 101.7(5) . .
C29 N7 C28 116.0(6) . .
C24 N8 C25 102.5(4) . .
C25 N9 O9 102.7(4) . .
C1 O1 Gd1 85.9(3) . .
C1 O2 Gd1 100.9(3) . .
Gd1 O3 H302 109.0 . .
Gd1 O3 H301 129.4 . .
H302 O3 H301 109.6 . .
Gd1 O4 H101 129.5 . .
Gd1 O4 H102 107.4 . .
H101 O4 H102 108.4 . .
Gd1 O5 H501 146.9 . .
Gd1 O5 H502 105.4 . .
H501 O5 H502 107.7 . .
C11 O6 Gd1 157.6(3) . .
C11 O6 Gd1 88.3(3) . 3_455
Gd1 O6 Gd1 112.82(6) . 3_455
C21 O7 Gd1 137.5(3) . .
C24 O9 N9 106.8(3) . .
C14 O10 N5 105.9(3) . .
C4 O11 N2 105.0(3) . .
C11 O12 Gd1 99.9(3) 3_455 .
H789 O2W H876 106.2 . .
H567 O4W H456 107.6 . .
H992 O3W H991 107.7 . .
H999 O1W H998 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.258(6) .
C1 O2 1.266(6) .
C1 C2 1.493(7) .
C1 Gd1 2.889(5) .
C2 C3 1.527(7) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.485(8) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 N3 1.297(7) .
C4 O11 1.366(5) .
C5 N2 1.291(7) .
C5 N3 1.385(6) .
C5 C6 1.485(7) .
C6 C7 1.376(7) .
C6 C9 1.383(7) .
C7 C8 1.385(8) .
C7 H7 0.9300 .
C8 N1 1.325(7) .
C8 H8 0.9300 .
C9 C10 1.366(8) .
C9 H9 0.9300 .
C10 N1 1.345(7) .
C10 H10 0.9300 .
C11 O12 1.243(5) 3_455
C11 O6 1.243(5) .
C11 C12 1.528(8) .
C11 Gd1 2.936(5) 3_455
C12 C13 1.511(8) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.498(8) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 N6 1.299(7) .
C14 O10 1.336(6) .
C15 N5 1.294(7) .
C15 N6 1.383(7) .
C15 C16 1.481(8) .
C16 C17 1.370(8) .
C16 C19 1.386(8) .
C17 C18 1.377(9) .
C17 H17 0.9300 .
C18 N4 1.343(8) .
C18 H18 0.9300 .
C19 C20 1.379(9) .
C19 H19 0.9300 .
C20 N4 1.343(8) .
C20 H20 0.9300 .
C21 O8 1.216(5) .
C21 O7 1.270(5) .
C21 C22 1.528(7) .
C22 C23 1.520(8) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.474(8) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 N8 1.295(7) .
C24 O9 1.347(5) .
C25 N9 1.295(7) .
C25 N8 1.379(7) .
C25 C26 1.473(8) .
C26 C30 1.378(8) .
C26 C27 1.386(8) .
C27 C28 1.377(9) .
C27 H27 0.9300 .
C28 N7 1.333(9) .
C28 H28 0.9300 .
C29 N7 1.318(8) .
C29 C30 1.386(9) .
C29 H29 0.9300 .
C30 H30 0.9300 .
Gd1 O2 2.367(4) .
Gd1 O6 2.3825(17) .
Gd1 O7 2.3976(14) .
Gd1 O3 2.399(4) .
Gd1 O5 2.4240(16) .
Gd1 O4 2.439(4) .
Gd1 O12 2.4556(15) .
Gd1 O1 2.692(3) .
Gd1 O6 2.6978(16) 3_455
Gd1 C11 2.936(5) 3_455
N2 O11 1.416(5) .
N5 O10 1.408(5) .
N9 O9 1.412(5) .
O3 H302 0.8435 .
O3 H301 0.8391 .
O4 H101 0.8439 .
O4 H102 0.8487 .
O5 H501 0.8500 .
O5 H502 0.8500 .
O6 Gd1 2.6978(16) 3_455
O12 C11 1.243(5) 3_455
O2W H789 0.8531 .
O2W H876 0.8639 .
O4W H567 0.8513 .
O4W H456 0.8496 .
O3W H992 0.8500 .
O3W H991 0.8504 .
O1W H999 0.8511 .
O1W H998 0.8500 .
