#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/57/7205782.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_7205782
loop_
_publ_author_name
'Zhang, Hai-Juan'
'Wang, Xiao-Zhu'
'Zhu, Dun-Ru'
'Song, You'
'Xu, Yan'
'Xu, Heng'
'Shen, Xuan'
'Gao, Ting'
'Huang, Min-Xue'
_publ_section_title
;
 Novel 3D lanthanide-organic frameworks with an unusual infinite
 nanosized ribbon [Ln3(μ3--OH)2(--CO2)6]+n (Ln = Eu, Gd, Dy):
 syntheses, structures, luminescence, and magnetic properties
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2586
_journal_paper_doi               10.1039/c0ce00766h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C35 H35 Gd3 O22, O '
_chemical_formula_sum            'C35 H35 Gd3 O23'
_chemical_formula_weight         1295.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.082(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.051(4)
_cell_length_b                   31.543(12)
_cell_length_c                   12.420(5)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.58
_cell_measurement_theta_min      1.88
_cell_volume                     3915(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20992
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    5.116
_exptl_absorpt_correction_T_max  0.6850
_exptl_absorpt_correction_T_min  0.4277
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2484
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.679
_refine_diff_density_min         -1.688
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         7633
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                6540
_reflns_number_total             7633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00766h.txt
_cod_data_source_block           wxz4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P2(1)/c '
_cod_database_code               7205782
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
Gd1 Gd -0.48779(2) 0.766297(7) 0.83503(2) 0.01354(7) Uani 1 1 d . . .
Gd2 Gd -0.88055(2) 0.773491(7) 0.85084(2) 0.01458(7) Uani 1 1 d . . .
Gd3 Gd -0.68897(2) 0.793489(7) 0.571392(19) 0.01332(7) Uani 1 1 d . . .
C1 C -0.3751(6) 0.7540(2) 1.0992(5) 0.0323(14) Uani 1 1 d . . .
H1A H -0.2941 0.7525 1.1428 0.039 Uiso 1 1 calc R . .
C2 C -1.0044(5) 0.76039(18) 0.5815(5) 0.0270(13) Uani 1 1 d . . .
H2A H -1.0853 0.7514 0.5454 0.032 Uiso 1 1 calc R . .
C3 C -1.1822(5) 0.81614(18) 0.8265(5) 0.0296(14) Uani 1 1 d . . .
H3A H -1.1447 0.8415 0.8061 0.035 Uiso 1 1 calc R . .
C4 C -0.5538(5) 0.85421(15) 0.8089(4) 0.0187(11) Uani 1 1 d . . .
C5 C -0.5494(5) 0.90014(16) 0.7863(4) 0.0209(11) Uani 1 1 d . . .
C6 C -0.5856(6) 0.93146(16) 0.8586(5) 0.0269(13) Uani 1 1 d . . .
C7 C -0.5753(6) 0.97367(17) 0.8321(5) 0.0312(14) Uani 1 1 d . . .
H7A H -0.5989 0.9941 0.8807 0.037 Uiso 1 1 calc R . .
C8 C -0.5312(6) 0.98682(16) 0.7356(5) 0.0270(13) Uani 1 1 d . . .
C9 C -0.4954(7) 0.95558(18) 0.6642(5) 0.0385(16) Uani 1 1 d . . .
H9A H -0.4638 0.9633 0.5993 0.046 Uiso 1 1 calc R . .
C10 C -0.5070(6) 0.91314(16) 0.6900(5) 0.0306(14) Uani 1 1 d . . .
H10A H -0.4854 0.8928 0.6406 0.037 Uiso 1 1 calc R . .
C11 C -0.5196(6) 1.03235(16) 0.7083(5) 0.0251(12) Uani 1 1 d . . .
C12 C -0.5926(6) 1.06341(17) 0.7538(5) 0.0275(13) Uani 1 1 d . . .
H12A H -0.6512 1.0556 0.8035 0.033 Uiso 1 1 calc R . .
C13 C -0.5814(5) 1.10570(16) 0.7279(4) 0.0225(12) Uani 1 1 d . . .
C14 C -0.4983(5) 1.11797(16) 0.6503(4) 0.0222(12) Uani 1 1 d . . .
C15 C -0.4230(6) 1.08708(16) 0.6042(5) 0.0284(13) Uani 1 1 d . . .
H15A H -0.3662 1.0949 0.5530 0.034 Uiso 1 1 calc R . .
C16 C -0.4317(6) 1.04494(17) 0.6337(5) 0.0323(14) Uani 1 1 d . . .
H16A H -0.3789 1.0248 0.6039 0.039 Uiso 1 1 calc R . .
C17 C -0.4778(5) 1.16308(16) 0.6174(4) 0.0197(11) Uani 1 1 d . . .
C18 C -0.7318(7) 1.1272(2) 0.8575(6) 0.0463(18) Uani 1 1 d . . .
H18A H -0.7769 1.1522 0.8784 0.069 Uiso 1 1 calc R . .
H18B H -0.6737 1.1168 0.9181 0.069 Uiso 1 1 calc R . .
H18C H -0.7966 1.1058 0.8343 0.069 Uiso 1 1 calc R . .
C19 C -0.6890(8) 0.9465(2) 1.0194(6) 0.053(2) Uani 1 1 d . . .
H19A H -0.7194 0.9317 1.0798 0.079 Uiso 1 1 calc R . .
H19B H -0.7629 0.9611 0.9804 0.079 Uiso 1 1 calc R . .
H19C H -0.6214 0.9666 1.0451 0.079 Uiso 1 1 calc R . .
C20 C -0.8566(5) 0.86581(16) 0.6940(5) 0.0213(12) Uani 1 1 d . . .
C21 C -0.8898(6) 0.91180(17) 0.6962(5) 0.0248(12) Uani 1 1 d . . .
C22 C -0.9511(6) 0.93286(17) 0.7779(5) 0.0305(14) Uani 1 1 d . . .
C23 C -0.9776(6) 0.97611(17) 0.7711(5) 0.0333(14) Uani 1 1 d . . .
H23A H -1.0185 0.9893 0.8259 0.040 Uiso 1 1 calc R . .
C24 C -0.9439(6) 1.00023(17) 0.6831(5) 0.0292(13) Uani 1 1 d . . .
C25 C -0.8827(6) 0.97973(17) 0.6025(5) 0.0311(14) Uani 1 1 d . . .
H25A H -0.8585 0.9950 0.5435 0.037 Uiso 1 1 calc R . .
C26 C -0.8576(6) 0.93684(17) 0.6098(5) 0.0307(14) Uani 1 1 d . . .
H26A H -0.8172 0.9239 0.5544 0.037 Uiso 1 1 calc R . .
C27 C -0.9779(6) 1.04643(16) 0.6763(5) 0.0278(13) Uani 1 1 d . . .
C28 C -0.9073(6) 1.07388(17) 0.6132(5) 0.0298(14) Uani 1 1 d . . .
H28A H -0.8377 1.0634 0.5772 0.036 Uiso 1 1 calc R . .
C29 C -0.9407(6) 1.11595(17) 0.6046(5) 0.0270(13) Uani 1 1 d . . .
C30 C -1.0456(5) 1.13260(16) 0.6562(5) 0.0258(13) Uani 1 1 d . . .
C31 C -1.1140(6) 1.10564(17) 0.7181(5) 0.0319(14) Uani 1 1 d . . .
H31A H -1.1833 1.1164 0.7541 0.038 Uiso 1 1 calc R . .
C32 C -1.0825(6) 1.06312(18) 0.7284(6) 0.0373(16) Uani 1 1 d . . .
H32A H -1.1311 1.0456 0.7700 0.045 Uiso 1 1 calc R . .
C33 C -1.0844(6) 1.17871(16) 0.6481(4) 0.0240(12) Uani 1 1 d . . .
C34 C -0.7974(7) 1.1292(2) 0.4643(6) 0.0471(18) Uani 1 1 d . . .
H34A H -0.7587 1.1527 0.4295 0.071 Uiso 1 1 calc R . .
H34B H -0.8531 1.1132 0.4115 0.071 Uiso 1 1 calc R . .
H34C H -0.7275 1.1114 0.4978 0.071 Uiso 1 1 calc R . .
C35 C -1.0727(10) 0.9262(3) 0.9341(8) 0.080(3) Uani 1 1 d U . .
H35A H -1.0843 0.9061 0.9905 0.120 Uiso 1 1 calc R . .
H35B H -1.1575 0.9316 0.8933 0.120 Uiso 1 1 calc R . .
H35C H -1.0373 0.9522 0.9657 0.120 Uiso 1 1 calc R . .
O1W O -0.2849(4) 0.72234(13) 0.8343(5) 0.0443(13) Uani 1 1 d D . .
H1WA H -0.213(4) 0.7367(16) 0.850(6) 0.066 Uiso 1 1 d D . .
H1WB H -0.270(6) 0.6964(9) 0.816(6) 0.066 Uiso 1 1 d D . .
O2W O -0.8743(4) 0.83306(12) 0.9873(4) 0.0330(10) Uani 1 1 d D . .
H2WA H -0.810(5) 0.8349(18) 1.037(4) 0.050 Uiso 1 1 d D . .
H2WB H -0.886(6) 0.8522(15) 0.940(4) 0.050 Uiso 1 1 d D . .
O3W O -0.6286(4) 0.83951(14) 1.1053(4) 0.0405(11) Uani 1 1 d . . .
O1 O -0.4762(3) 0.74213(11) 1.1421(3) 0.0186(8) Uani 1 1 d . . .
O2 O -0.3696(4) 0.76712(15) 1.0083(3) 0.0419(12) Uani 1 1 d . . .
O3 O -0.7149(3) 0.75598(10) 0.7326(3) 0.0156(7) Uani 1 1 d . . .
O4 O -0.9028(3) 0.75703(11) 0.5296(3) 0.0199(8) Uani 1 1 d . . .
O5 O -1.0085(4) 0.77396(13) 0.6730(3) 0.0307(10) Uani 1 1 d . . .
O6 O -0.6655(3) 0.73538(10) 0.4532(3) 0.0160(7) Uani 1 1 d . . .
O7 O -0.4698(4) 1.19134(11) 0.6886(3) 0.0226(8) Uani 1 1 d . . .
O8 O -0.4677(4) 1.16982(11) 0.5189(3) 0.0250(8) Uani 1 1 d . . .
O9 O -0.6541(4) 1.13719(12) 0.7702(4) 0.0368(11) Uani 1 1 d . . .
O10 O -0.6353(6) 0.91723(12) 0.9502(4) 0.0517(14) Uani 1 1 d . . .
O11 O -0.5307(4) 0.84008(11) 0.9027(3) 0.0268(9) Uani 1 1 d . . .
O12 O -0.5721(3) 0.82900(10) 0.7281(3) 0.0215(8) Uani 1 1 d . . .
O13 O -1.0024(4) 1.20601(12) 0.6820(4) 0.0401(11) Uani 1 1 d . . .
O14 O -1.2018(4) 1.18773(12) 0.6090(3) 0.0290(9) Uani 1 1 d . . .
O15 O -0.8756(5) 1.14461(13) 0.5441(4) 0.0478(12) Uani 1 1 d . . .
O16 O -0.9823(5) 0.90941(13) 0.8645(4) 0.0527(14) Uani 1 1 d . . .
O17 O -0.8223(4) 0.85151(11) 0.6070(3) 0.0256(9) Uani 1 1 d . . .
O18 O -0.8616(4) 0.84381(11) 0.7790(3) 0.0289(9) Uani 1 1 d . . .
O19 O -1.1039(3) 0.79009(12) 0.8720(3) 0.0251(9) Uani 1 1 d . . .
O20 O -1.3041(3) 0.81260(12) 0.8049(3) 0.0285(9) Uani 1 1 d . . .
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'
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
_geom_angle_publ_flag
O2 Gd1 O20 79.30(14) . 1_655 ?
O2 Gd1 O7 100.85(14) . 2_446 ?
O20 Gd1 O7 134.55(13) 1_655 2_446 ?
O2 Gd1 O1 146.60(14) . 4_575 ?
O20 Gd1 O1 78.20(13) 1_655 4_575 ?
O7 Gd1 O1 78.39(12) 2_446 4_575 ?
O2 Gd1 O6 77.23(13) . 4_576 ?
O20 Gd1 O6 136.88(12) 1_655 4_576 ?
O7 Gd1 O6 85.45(11) 2_446 4_576 ?
O1 Gd1 O6 135.22(12) 4_575 4_576 ?
O2 Gd1 O1W 70.80(18) . . ?
O20 Gd1 O1W 72.15(14) 1_655 . ?
O7 Gd1 O1W 65.45(13) 2_446 . ?
O1 Gd1 O1W 78.95(16) 4_575 . ?
O6 Gd1 O1W 130.61(15) 4_576 . ?
O2 Gd1 O12 126.39(14) . . ?
O20 Gd1 O12 70.00(12) 1_655 . ?
O7 Gd1 O12 132.03(12) 2_446 . ?
O1 Gd1 O12 66.93(11) 4_575 . ?
O6 Gd1 O12 96.29(12) 4_576 . ?
O1W Gd1 O12 132.98(15) . . ?
O2 Gd1 O3 144.11(13) . . ?
O20 Gd1 O3 131.92(12) 1_655 . ?
O7 Gd1 O3 70.89(11) 2_446 . ?
O1 Gd1 O3 67.79(11) 4_575 . ?
O6 Gd1 O3 67.47(12) 4_576 . ?
O1W Gd1 O3 129.20(14) . . ?
O12 Gd1 O3 65.92(11) . . ?
O2 Gd1 O11 76.84(15) . . ?
O20 Gd1 O11 69.79(13) 1_655 . ?
O7 Gd1 O11 155.24(12) 2_446 . ?
O1 Gd1 O11 117.21(12) 4_575 . ?
O6 Gd1 O11 69.93(11) 4_576 . ?
O1W Gd1 O11 133.56(14) . . ?
O12 Gd1 O11 51.91(12) . . ?
O3 Gd1 O11 96.30(12) . . ?
O2 Gd1 C4 100.50(16) . . ?
O20 Gd1 C4 64.40(14) 1_655 . ?
O7 Gd1 C4 154.04(14) 2_446 . ?
O1 Gd1 C4 91.66(14) 4_575 . ?
O6 Gd1 C4 85.02(13) 4_576 . ?
O1W Gd1 C4 136.55(14) . . ?
O12 Gd1 C4 26.46(13) . . ?
O3 Gd1 C4 83.16(13) . . ?
O11 Gd1 C4 25.79(13) . . ?
O2 Gd1 Gd3 165.85(12) . . ?
O20 Gd1 Gd3 94.38(9) 1_655 . ?
O7 Gd1 Gd3 92.62(9) 2_446 . ?
O1 Gd1 Gd3 40.77(8) 4_575 . ?
O6 Gd1 Gd3 99.75(9) 4_576 . ?
O1W Gd1 Gd3 119.56(14) . . ?
O12 Gd1 Gd3 39.69(8) . . ?
O3 Gd1 Gd3 38.12(8) . . ?
O11 Gd1 Gd3 89.11(9) . . ?
C4 Gd1 Gd3 65.37(11) . . ?
O2 Gd1 Gd2 111.26(11) . . ?
O20 Gd1 Gd2 138.76(9) 1_655 . ?
O7 Gd1 Gd2 84.18(9) 2_446 . ?
O1 Gd1 Gd2 101.93(8) 4_575 . ?
O6 Gd1 Gd2 34.41(8) 4_576 . ?
O1W Gd1 Gd2 148.98(10) . . ?
O12 Gd1 Gd2 72.34(8) . . ?
O3 Gd1 Gd2 34.92(8) . . ?
O11 Gd1 Gd2 74.10(9) . . ?
C4 Gd1 Gd2 74.40(10) . . ?
Gd3 Gd1 Gd2 65.501(18) . . ?
O19 Gd2 O3 148.68(12) . . ?
O19 Gd2 O6 141.58(12) . 4_576 ?
O3 Gd2 O6 69.73(12) . 4_576 ?
O19 Gd2 O18 87.14(13) . . ?
O3 Gd2 O18 84.14(12) . . ?
O6 Gd2 O18 101.60(12) 4_576 . ?
O19 Gd2 O5 71.37(13) . . ?
O3 Gd2 O5 77.32(12) . . ?
O6 Gd2 O5 147.03(12) 4_576 . ?
O18 Gd2 O5 73.33(14) . . ?
O19 Gd2 O13 76.34(14) . 2_346 ?
O3 Gd2 O13 92.88(14) . 2_346 ?
O6 Gd2 O13 112.13(12) 4_576 2_346 ?
O18 Gd2 O13 142.77(14) . 2_346 ?
O5 Gd2 O13 69.84(14) . 2_346 ?
O19 Gd2 O4 78.83(12) . 4_576 ?
O3 Gd2 O4 126.85(11) . 4_576 ?
O6 Gd2 O4 68.81(12) 4_576 4_576 ?
O18 Gd2 O4 135.74(12) . 4_576 ?
O5 Gd2 O4 137.19(13) . 4_576 ?
O13 Gd2 O4 73.80(14) 2_346 4_576 ?
O19 Gd2 O2W 73.44(13) . . ?
O3 Gd2 O2W 127.77(13) . . ?
O6 Gd2 O2W 76.98(12) 4_576 . ?
O18 Gd2 O2W 64.27(14) . . ?
O5 Gd2 O2W 125.24(13) . . ?
O13 Gd2 O2W 137.43(15) 2_346 . ?
O4 Gd2 O2W 71.50(13) 4_576 . ?
O19 Gd2 O14 117.03(12) . 2_346 ?
O3 Gd2 O14 71.44(11) . 2_346 ?
O6 Gd2 O14 64.55(10) 4_576 2_346 ?
O18 Gd2 O14 154.79(12) . 2_346 ?
O5 Gd2 O14 106.22(12) . 2_346 ?
O13 Gd2 O14 47.96(12) 2_346 2_346 ?
O4 Gd2 O14 61.49(11) 4_576 2_346 ?
O2W Gd2 O14 126.93(12) . 2_346 ?
O19 Gd2 C33 96.17(15) . 2_346 ?
O3 Gd2 C33 82.13(14) . 2_346 ?
O6 Gd2 C33 88.92(13) 4_576 2_346 ?
O18 Gd2 C33 158.61(14) . 2_346 ?
O5 Gd2 C33 87.67(14) . 2_346 ?
O13 Gd2 C33 23.36(14) 2_346 2_346 ?
O4 Gd2 C33 65.42(13) 4_576 2_346 ?
O2W Gd2 C33 136.89(14) . 2_346 ?
O14 Gd2 C33 24.61(12) 2_346 2_346 ?
O19 Gd2 Gd3 117.33(9) . 4_576 ?
O3 Gd2 Gd3 88.95(8) . 4_576 ?
O6 Gd2 Gd3 36.78(8) 4_576 4_576 ?
O18 Gd2 Gd3 136.30(10) . 4_576 ?
O5 Gd2 Gd3 146.34(10) . 4_576 ?
O13 Gd2 Gd3 80.51(10) 2_346 4_576 ?
O4 Gd2 Gd3 38.73(8) 4_576 4_576 ?
O2W Gd2 Gd3 87.44(10) . 4_576 ?
O14 Gd2 Gd3 40.15(8) 2_346 4_576 ?
C33 Gd2 Gd3 59.82(10) 2_346 4_576 ?
O19 Gd2 Gd1 169.69(9) . . ?
O3 Gd2 Gd1 36.87(8) . . ?
O6 Gd2 Gd1 34.81(8) 4_576 . ?
O18 Gd2 Gd1 85.20(10) . . ?
O5 Gd2 Gd1 112.77(9) . . ?
O13 Gd2 Gd1 113.86(11) 2_346 . ?
O4 Gd2 Gd1 102.02(8) 4_576 . ?
O2W Gd2 Gd1 96.97(10) . . ?
O14 Gd2 Gd1 71.59(7) 2_346 . ?
C33 Gd2 Gd1 93.48(11) 2_346 . ?
Gd3 Gd2 Gd1 64.916(15) 4_576 . ?
O8 Gd3 O17 97.59(13) 3_476 . ?
O8 Gd3 O3 142.71(12) 3_476 . ?
O17 Gd3 O3 96.60(13) . . ?
O8 Gd3 O6 88.25(12) 3_476 . ?
O17 Gd3 O6 144.83(12) . . ?
O3 Gd3 O6 99.44(12) . . ?
O8 Gd3 O12 82.15(13) 3_476 . ?
O17 Gd3 O12 74.13(12) . . ?
O3 Gd3 O12 68.94(12) . . ?
O6 Gd3 O12 140.99(11) . . ?
O8 Gd3 O4 138.90(13) 3_476 . ?
O17 Gd3 O4 84.26(13) . . ?
O3 Gd3 O4 76.77(12) . . ?
O6 Gd3 O4 69.41(12) . . ?
O12 Gd3 O4 136.44(12) . . ?
O8 Gd3 O14 72.65(13) 3_476 3_376 ?
O17 Gd3 O14 76.96(13) . 3_376 ?
O3 Gd3 O14 144.41(12) . 3_376 ?
O6 Gd3 O14 71.78(12) . 3_376 ?
O12 Gd3 O14 138.37(12) . 3_376 ?
O4 Gd3 O14 67.81(12) . 3_376 ?
O8 Gd3 O1 78.21(12) 3_476 4_575 ?
O17 Gd3 O1 140.70(12) . 4_575 ?
O3 Gd3 O1 69.09(11) . 4_575 ?
O6 Gd3 O1 74.46(11) . 4_575 ?
O12 Gd3 O1 66.59(11) . 4_575 ?
O4 Gd3 O1 124.41(11) . 4_575 ?
O14 Gd3 O1 135.49(12) 3_376 4_575 ?
O8 Gd3 Gd1 101.75(9) 3_476 . ?
O17 Gd3 Gd1 106.25(10) . . ?
O3 Gd3 Gd1 41.03(8) . . ?
O6 Gd3 Gd1 106.40(8) . . ?
O12 Gd3 Gd1 40.56(8) . . ?
O4 Gd3 Gd1 117.21(9) . . ?
O14 Gd3 Gd1 174.02(9) 3_376 . ?
O1 Gd3 Gd1 39.46(8) 4_575 . ?
O8 Gd3 Gd2 104.14(9) 3_476 4_575 ?
O17 Gd3 Gd2 108.27(10) . 4_575 ?
O3 Gd3 Gd2 103.79(9) . 4_575 ?
O6 Gd3 Gd2 37.33(8) . 4_575 ?
O12 Gd3 Gd2 172.69(8) . 4_575 ?
O4 Gd3 Gd2 38.86(8) . 4_575 ?
O14 Gd3 Gd2 48.47(9) 3_376 4_575 ?
O1 Gd3 Gd2 110.64(8) 4_575 4_575 ?
Gd1 Gd3 Gd2 133.05(2) . 4_575 ?
O2 C1 O1 128.2(5) . . ?
O2 C1 H1A 115.9 . . ?
O1 C1 H1A 115.9 . . ?
O5 C2 O4 127.7(5) . . ?
O5 C2 H2A 116.1 . . ?
O4 C2 H2A 116.1 . . ?
O20 C3 O19 127.7(5) . . ?
O20 C3 H3A 116.1 . . ?
O19 C3 H3A 116.1 . . ?
O11 C4 O12 120.6(4) . . ?
O11 C4 C5 121.4(5) . . ?
O12 C4 C5 117.8(5) . . ?
O11 C4 Gd1 61.9(3) . . ?
O12 C4 Gd1 59.9(2) . . ?
C5 C4 Gd1 163.9(4) . . ?
C10 C5 C6 118.1(5) . . ?
C10 C5 C4 118.4(5) . . ?
C6 C5 C4 123.5(5) . . ?
O10 C6 C7 124.0(5) . . ?
O10 C6 C5 116.3(5) . . ?
C7 C6 C5 119.6(5) . . ?
C6 C7 C8 122.4(5) . . ?
C6 C7 H7A 118.8 . . ?
C8 C7 H7A 118.8 . . ?
C7 C8 C9 117.8(5) . . ?
C7 C8 C11 121.9(5) . . ?
C9 C8 C11 120.3(5) . . ?
C10 C9 C8 120.1(5) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C5 C10 C9 122.1(5) . . ?
C5 C10 H10A 119.0 . . ?
C9 C10 H10A 119.0 . . ?
C12 C11 C16 117.9(5) . . ?
C12 C11 C8 122.4(5) . . ?
C16 C11 C8 119.7(5) . . ?
C13 C12 C11 122.0(5) . . ?
C13 C12 H12A 119.0 . . ?
C11 C12 H12A 119.0 . . ?
O9 C13 C12 123.4(5) . . ?
O9 C13 C14 116.5(4) . . ?
C12 C13 C14 120.0(5) . . ?
C15 C14 C13 118.7(5) . . ?
C15 C14 C17 117.0(5) . . ?
C13 C14 C17 124.1(5) . . ?
C16 C15 C14 120.7(5) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C15 C16 C11 120.6(5) . . ?
C15 C16 H16A 119.7 . . ?
C11 C16 H16A 119.7 . . ?
O7 C17 O8 124.2(5) . . ?
O7 C17 C14 118.9(5) . . ?
O8 C17 C14 116.9(5) . . ?
O9 C18 H18A 109.5 . . ?
O9 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O9 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O10 C19 H19A 109.5 . . ?
O10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O17 C20 O18 124.0(5) . . ?
O17 C20 C21 116.7(5) . . ?
O18 C20 C21 119.3(5) . . ?
C26 C21 C22 116.2(5) . . ?
C26 C21 C20 117.8(5) . . ?
C22 C21 C20 126.0(5) . . ?
O16 C22 C23 121.3(5) . . ?
O16 C22 C21 117.7(5) . . ?
C23 C22 C21 121.0(5) . . ?
C22 C23 C24 121.3(6) . . ?
C22 C23 H23A 119.4 . . ?
C24 C23 H23A 119.4 . . ?
C25 C24 C23 118.1(5) . . ?
C25 C24 C27 121.9(6) . . ?
C23 C24 C27 119.9(5) . . ?
C26 C25 C24 120.1(6) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C25 C26 C21 123.4(6) . . ?
C25 C26 H26A 118.3 . . ?
C21 C26 H26A 118.3 . . ?
C32 C27 C28 118.3(5) . . ?
C32 C27 C24 121.4(5) . . ?
C28 C27 C24 120.3(5) . . ?
C29 C28 C27 120.3(6) . . ?
C29 C28 H28A 119.8 . . ?
C27 C28 H28A 119.8 . . ?
C28 C29 O15 123.3(5) . . ?
C28 C29 C30 121.3(5) . . ?
O15 C29 C30 115.4(5) . . ?
C31 C30 C29 118.1(5) . . ?
C31 C30 C33 119.5(5) . . ?
C29 C30 C33 122.4(5) . . ?
C30 C31 C32 121.8(6) . . ?
C30 C31 H31A 119.1 . . ?
C32 C31 H31A 119.1 . . ?
C31 C32 C27 120.1(6) . . ?
C31 C32 H32A 120.0 . . ?
C27 C32 H32A 120.0 . . ?
O13 C33 O14 122.6(5) . . ?
O13 C33 C30 119.4(5) . . ?
O14 C33 C30 118.0(5) . . ?
O13 C33 Gd2 51.7(3) . 2_356 ?
O14 C33 Gd2 70.9(3) . 2_356 ?
C30 C33 Gd2 171.1(4) . 2_356 ?
O15 C34 H34A 109.5 . . ?
O15 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O15 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O16 C35 H35A 109.5 . . ?
O16 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O16 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Gd1 O1W H1WA 112(4) . . ?
Gd1 O1W H1WB 135(4) . . ?
H1WA O1W H1WB 113(3) . . ?
Gd2 O2W H2WA 120(5) . . ?
Gd2 O2W H2WB 94(4) . . ?
H2WA O2W H2WB 120(4) . . ?
C1 O1 Gd1 125.4(3) . 4_576 ?
C1 O1 Gd3 133.5(4) . 4_576 ?
Gd1 O1 Gd3 99.76(12) 4_576 4_576 ?
C1 O2 Gd1 141.6(4) . . ?
Gd3 O3 Gd2 123.32(13) . . ?
Gd3 O3 Gd1 100.85(12) . . ?
Gd2 O3 Gd1 108.20(13) . . ?
C2 O4 Gd3 126.1(3) . . ?
C2 O4 Gd2 130.4(3) . 4_575 ?
Gd3 O4 Gd2 102.41(13) . 4_575 ?
C2 O5 Gd2 140.9(4) . . ?
Gd3 O6 Gd2 105.89(12) . 4_575 ?
Gd3 O6 Gd1 121.17(13) . 4_575 ?
Gd2 O6 Gd1 110.78(14) 4_575 4_575 ?
C17 O7 Gd1 127.8(3) . 2_456 ?
C17 O8 Gd3 132.8(3) . 3_476 ?
C13 O9 C18 119.0(4) . . ?
C6 O10 C19 119.4(4) . . ?
C4 O11 Gd1 92.3(3) . . ?
C4 O12 Gd3 158.4(3) . . ?
C4 O12 Gd1 93.6(3) . . ?
Gd3 O12 Gd1 99.75(12) . . ?
C33 O13 Gd2 104.9(3) . 2_356 ?
C33 O14 Gd3 135.6(4) . 3_376 ?
C33 O14 Gd2 84.5(3) . 2_356 ?
Gd3 O14 Gd2 91.37(12) 3_376 2_356 ?
C29 O15 C34 119.1(5) . . ?
C22 O16 C35 119.4(5) . . ?
C20 O17 Gd3 131.4(3) . . ?
C20 O18 Gd2 145.5(3) . . ?
C3 O19 Gd2 132.0(4) . . ?
C3 O20 Gd1 141.3(4) . 1_455 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O2 2.345(4) . ?
Gd1 O20 2.414(4) 1_655 ?
Gd1 O7 2.415(4) 2_446 ?
Gd1 O1 2.425(4) 4_575 ?
Gd1 O6 2.430(3) 4_576 ?
Gd1 O1W 2.467(4) . ?
Gd1 O12 2.481(3) . ?
Gd1 O3 2.514(3) . ?
Gd1 O11 2.527(4) . ?
Gd1 C4 2.862(5) . ?
Gd1 Gd3 3.7606(12) . ?
Gd1 Gd2 3.9795(16) . ?
Gd2 O19 2.347(4) . ?
Gd2 O3 2.398(3) . ?
Gd2 O6 2.405(3) 4_576 ?
Gd2 O18 2.406(4) . ?
Gd2 O5 2.435(4) . ?
Gd2 O13 2.445(4) 2_346 ?
Gd2 O4 2.451(4) 4_576 ?
Gd2 O2W 2.527(4) . ?
Gd2 O14 2.857(4) 2_346 ?
Gd2 C33 3.011(5) 2_346 ?
Gd2 Gd3 3.8153(10) 4_576 ?
Gd3 O8 2.335(4) 3_476 ?
Gd3 O17 2.338(4) . ?
Gd3 O3 2.364(3) . ?
Gd3 O6 2.375(3) . ?
Gd3 O12 2.437(4) . ?
Gd3 O4 2.444(4) . ?
Gd3 O14 2.461(4) 3_376 ?
Gd3 O1 2.492(3) 4_575 ?
Gd3 Gd2 3.8153(10) 4_575 ?
C1 O2 1.209(7) . ?
C1 O1 1.253(6) . ?
C1 H1A 0.9300 . ?
C2 O5 1.220(7) . ?
C2 O4 1.269(6) . ?
C2 H2A 0.9300 . ?
C3 O20 1.232(6) . ?
C3 O19 1.233(6) . ?
C3 H3A 0.9300 . ?
C4 O11 1.246(6) . ?
C4 O12 1.278(6) . ?
C4 C5 1.477(7) . ?
C5 C10 1.374(8) . ?
C5 C6 1.408(7) . ?
C6 O10 1.366(7) . ?
C6 C7 1.378(7) . ?
C7 C8 1.384(8) . ?
C7 H7A 0.9300 . ?
C8 C9 1.399(8) . ?
C8 C11 1.483(7) . ?
C9 C10 1.385(8) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.380(8) . ?
C11 C16 1.404(8) . ?
C12 C13 1.380(7) . ?
C12 H12A 0.9300 . ?
C13 O9 1.371(6) . ?
C13 C14 1.395(7) . ?
C14 C15 1.394(7) . ?
C14 C17 1.501(7) . ?
C15 C16 1.384(7) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 O7 1.253(6) . ?
C17 O8 1.256(6) . ?
C18 O9 1.437(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 O10 1.407(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 O17 1.253(7) . ?
C20 O18 1.269(7) . ?
C20 C21 1.489(7) . ?
C21 C26 1.398(8) . ?
C21 C22 1.408(8) . ?
C22 O16 1.369(7) . ?
C22 C23 1.391(8) . ?
C23 C24 1.403(8) . ?
C23 H23A 0.9300 . ?
C24 C25 1.389(8) . ?
C24 C27 1.497(7) . ?
C25 C26 1.377(8) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C32 1.395(8) . ?
C27 C28 1.409(8) . ?
C28 C29 1.370(8) . ?
C28 H28A 0.9300 . ?
C29 O15 1.384(7) . ?
C29 C30 1.394(8) . ?
C30 C31 1.378(8) . ?
C30 C33 1.507(7) . ?
C31 C32 1.381(8) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 O13 1.235(7) . ?
C33 O14 1.259(6) . ?
C33 Gd2 3.011(5) 2_356 ?
C34 O15 1.414(8) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 O16 1.421(9) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
O1W H1WA 0.86(2) . ?
O1W H1WB 0.87(2) . ?
O2W H2WA 0.843(19) . ?
O2W H2WB 0.842(19) . ?
O1 Gd1 2.425(4) 4_576 ?
O1 Gd3 2.492(3) 4_576 ?
O4 Gd2 2.451(4) 4_575 ?
O6 Gd2 2.405(3) 4_575 ?
O6 Gd1 2.430(3) 4_575 ?
O7 Gd1 2.415(3) 2_456 ?
O8 Gd3 2.335(4) 3_476 ?
O13 Gd2 2.445(4) 2_356 ?
O14 Gd3 2.461(4) 3_376 ?
O14 Gd2 2.857(4) 2_356 ?
O20 Gd1 2.414(4) 1_455 ?
