#------------------------------------------------------------------------------
#$Date: 2026-02-13 00:08:17 +0100 (Fri 13 de Feb de 2026) $
#$Revision: 304319 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/00/7720074.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_7720074
loop_
_publ_author_name
'Hollauer, Henrique V. P.'
'Guedes, Guilherme P.'
'Mariano, Davor L.'
'Ghivelder, Luís'
'Mendonça, Alberto A'
'Soriano, Stéphane'
'Farias, Renan L.'
'Escobar, Lívia B L'
_publ_section_title
;
 Unveiling single-ion magnetism in lanthanide-coumarin carboxylate
 coordination polymers.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2665
_journal_page_last               2672
_journal_paper_doi               10.1039/d5dt02478a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C30 H19 Gd O14, 2(H2 O)'
_chemical_formula_sum            'C30 H23 Gd O16'
_chemical_formula_weight         796.73
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-09-15
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-18 deposited with the CCDC.	2026-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                115.4620(10)
_cell_angle_beta                 93.8760(10)
_cell_angle_gamma                94.6990(10)
_cell_formula_units_Z            2
_cell_length_a                   6.6882(2)
_cell_length_b                   14.4802(4)
_cell_length_c                   16.4316(5)
_cell_measurement_reflns_used    9151
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.76
_cell_volume                     1422.57(7)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            87882
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         2.505
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.415
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0594 before and 0.0424 after correction.
The Ratio of minimum to maximum transmission is 0.9376.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_description       prism
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.096
_refine_diff_density_max         1.958
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6539
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0175
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+1.9580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0402
_refine_ls_wR_factor_ref         0.0415
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6340
_reflns_number_total             6539
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02478a2.cif
_cod_data_source_block           mo_h224_gdcuma3_0m_a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7720074
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.801
_shelx_estimated_absorpt_t_min   0.683
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Gd1-H13A \\sim Gd1-H13B
 with sigma of 0.02
 Gd1-H14A \\sim Gd1-H14B
 with sigma of 0.02
3.a Free rotating group:
 O16(H16A,H16B), O13(H13A,H13B), O14(H14A,H14B), O15(H15A,H15B)
3.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C29(H29), C9(H9), C17(H17), C14(H14), C24(H24), C5(H5), C26(H26),
 C25(H25), C6(H6), C15(H15), C4(H4), C27(H27), C16(H16), C7(H7)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Gd1 Gd 0.90476(2) 0.50228(2) 0.19906(2) 0.01720(3) Uani 1 1 d D . . . .
O8 O 0.0202(2) 0.50062(11) 0.34361(9) 0.0242(3) Uani 1 1 d . . . . .
O12 O 0.8732(2) 0.31808(11) 0.18269(9) 0.0274(3) Uani 1 1 d . . . . .
O6 O 0.5719(2) 0.45801(11) 0.22767(9) 0.0251(3) Uani 1 1 d . . . . .
O10 O 0.8130(3) 0.38129(11) 0.04905(9) 0.0313(3) Uani 1 1 d . . . . .
O5 O 0.1839(2) 0.58497(12) 0.47840(9) 0.0281(3) Uani 1 1 d . . . . .
O2 O 0.8168(2) 0.66228(11) 0.32755(10) 0.0279(3) Uani 1 1 d . . . . .
O7 O 0.2412(2) 0.44882(11) 0.19732(9) 0.0252(3) Uani 1 1 d . . . . .
O3 O 1.1276(2) 0.66529(11) 0.29433(10) 0.0321(3) Uani 1 1 d . . . . .
O16 O 0.6337(3) 0.61426(16) -0.01807(12) 0.0444(4) Uani 1 1 d G . . . .
H16A H 0.671061 0.597297 -0.070518 0.067 Uiso 1 1 d G U . . .
H16B H 0.505647 0.602023 -0.027416 0.067 Uiso 1 1 d G U . . .
O13 O 1.0927(3) 0.55336(13) 0.09879(12) 0.0374(4) Uani 1 1 d G . . . .
H13A H 1.116393 0.615399 0.106723 0.056 Uiso 1 1 d DG U . . .
H13B H 1.196565 0.526026 0.077266 0.056 Uiso 1 1 d DG U . . .
O9 O 0.8131(2) 0.15345(11) 0.14358(10) 0.0295(3) Uani 1 1 d . . . . .
O11 O 0.8346(4) 0.26387(13) -0.08972(11) 0.0496(5) Uani 1 1 d . . . . .
O14 O 0.6987(3) 0.58967(15) 0.13830(12) 0.0450(4) Uani 1 1 d G . . . .
H14A H 0.621917 0.633666 0.167333 0.067 Uiso 1 1 d DG U . . .
H14B H 0.702353 0.593887 0.088387 0.067 Uiso 1 1 d DG U . . .
O1 O 1.2993(2) 0.92766(13) 0.54954(12) 0.0412(4) Uani 1 1 d . . . . .
C22 C 0.8346(3) 0.23336(15) 0.11953(13) 0.0219(4) Uani 1 1 d . . . . .
C21 C 0.8126(3) 0.20720(15) 0.02336(13) 0.0228(4) Uani 1 1 d . . . . .
C10 C 0.9967(3) 0.70368(14) 0.34675(13) 0.0233(4) Uani 1 1 d . . . . .
O4 O 1.4099(3) 0.80257(18) 0.43710(16) 0.0689(7) Uani 1 1 d . . . . .
C19 C 0.5518(3) 0.56413(15) 0.41171(13) 0.0235(4) Uani 1 1 d . . . . .
H19 H 0.676890 0.554353 0.389887 0.028 Uiso 1 1 calc R U . . .
C30 C 0.8232(3) 0.29029(15) -0.00847(13) 0.0253(4) Uani 1 1 d . . . . .
C18 C 0.5442(3) 0.62017(15) 0.50720(13) 0.0231(4) Uani 1 1 d . . . . .
C11 C 0.3828(3) 0.52501(15) 0.35236(12) 0.0207(4) Uani 1 1 d . . . . .
C20 C 0.3991(3) 0.47348(14) 0.25141(12) 0.0186(3) Uani 1 1 d . . . . .
C1 C 1.0520(3) 0.79763(15) 0.43544(13) 0.0246(4) Uani 1 1 d . . . . .
C13 C 0.3562(3) 0.62924(16) 0.53848(13) 0.0260(4) Uani 1 1 d . . . . .
C29 C 0.7795(3) 0.10725(16) -0.03809(14) 0.0271(4) Uani 1 1 d . . . . .
H29 H 0.769820 0.091177 -0.099557 0.032 Uiso 1 1 calc R U . . .
C12 C 0.1875(3) 0.53430(14) 0.38681(12) 0.0196(3) Uani 1 1 d . . . . .
C9 C 0.9051(3) 0.84246(16) 0.48497(14) 0.0283(4) Uani 1 1 d . . . . .
H9 H 0.771441 0.813857 0.463753 0.034 Uiso 1 1 calc R U . . .
C17 C 0.7167(3) 0.66546(18) 0.57042(15) 0.0320(5) Uani 1 1 d . . . . .
H17 H 0.844522 0.660476 0.551008 0.038 Uiso 1 1 calc R U . . .
C14 C 0.3329(4) 0.67966(19) 0.62957(15) 0.0364(5) Uani 1 1 d . . . . .
H14 H 0.205451 0.683645 0.649328 0.044 Uiso 1 1 calc R U . . .
C8 C 0.9487(3) 0.93304(16) 0.56951(14) 0.0297(4) Uani 1 1 d . . . . .
C28 C 0.7591(3) 0.02575(16) -0.01145(15) 0.0282(4) Uani 1 1 d . . . . .
C24 C 0.7544(4) -0.02164(19) 0.11312(18) 0.0387(5) Uani 1 1 d . . . . .
H24 H 0.765155 -0.002463 0.175161 0.046 Uiso 1 1 calc R U . . .
C5 C 1.0575(4) 1.11311(19) 0.72814(16) 0.0421(6) Uani 1 1 d . . . . .
H5 H 1.093129 1.173775 0.781015 0.051 Uiso 1 1 calc R U . . .
C26 C 0.7020(4) -0.15321(18) -0.0417(2) 0.0419(6) Uani 1 1 d . . . . .
H26 H 0.677783 -0.222581 -0.082533 0.050 Uiso 1 1 calc R U . . .
C25 C 0.7179(4) -0.12433(19) 0.0512(2) 0.0433(6) Uani 1 1 d . . . . .
H25 H 0.703703 -0.174795 0.071832 0.052 Uiso 1 1 calc R U . . .
C6 C 0.8567(4) 1.0730(2) 0.70188(17) 0.0470(6) Uani 1 1 d . . . . .
H6 H 0.758569 1.106187 0.737393 0.056 Uiso 1 1 calc R U . . .
C3 C 1.1490(3) 0.97475(16) 0.59879(15) 0.0301(4) Uani 1 1 d . . . . .
C23 C 0.7746(3) 0.05187(16) 0.08049(15) 0.0287(4) Uani 1 1 d . . . . .
C15 C 0.5046(4) 0.7238(2) 0.69019(15) 0.0406(6) Uani 1 1 d . . . . .
H15 H 0.492103 0.758768 0.751769 0.049 Uiso 1 1 calc R U . . .
C4 C 1.2054(4) 1.06491(18) 0.67747(16) 0.0394(5) Uani 1 1 d . . . . .
H4 H 1.340538 1.092147 0.695533 0.047 Uiso 1 1 calc R U . . .
C2 C 1.2631(3) 0.83848(18) 0.46936(16) 0.0358(5) Uani 1 1 d . . . . .
C27 C 0.7219(4) -0.07957(17) -0.07288(17) 0.0367(5) Uani 1 1 d . . . . .
H27 H 0.710762 -0.099143 -0.134988 0.044 Uiso 1 1 calc R U . . .
C16 C 0.6958(4) 0.7175(2) 0.66166(16) 0.0400(5) Uani 1 1 d . . . . .
H16 H 0.809553 0.748182 0.703832 0.048 Uiso 1 1 calc R U . . .
C7 C 0.8015(4) 0.9837(2) 0.62297(17) 0.0432(6) Uani 1 1 d . . . . .
H7 H 0.666044 0.957064 0.605261 0.052 Uiso 1 1 calc R U . . .
O15 O 0.4806(3) 0.72928(17) 0.24230(18) 0.0641(6) Uani 1 1 d G . . . .
H15A H 0.407525 0.735706 0.201103 0.096 Uiso 1 1 d G U . . .
H15B H 0.396915 0.718001 0.274665 0.096 Uiso 1 1 d G U . . .
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5.00 -1.00 1.00 0.0740
0.00 -1.00 2.00 0.0710
0.00 1.00 -2.00 0.0330
0.00 -5.00 -1.00 0.0420
0.00 5.00 1.00 0.0480
5.00 1.00 -1.00 0.0600
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
O8 Gd1 O12 69.48(5) 1_655 . ?
O8 Gd1 O2 71.20(5) 1_655 . ?
O8 Gd1 O3 71.37(5) 1_655 . ?
O8 Gd1 C10 66.48(5) 1_655 . ?
O12 Gd1 C10 135.51(5) . . ?
O6 Gd1 O8 85.71(5) . 1_655 ?
O6 Gd1 O12 71.06(5) . . ?
O6 Gd1 O2 74.09(5) . . ?
O6 Gd1 O7 139.98(5) . 1_655 ?
O6 Gd1 O3 125.30(5) . . ?
O6 Gd1 O13 143.62(6) . . ?
O6 Gd1 C10 99.30(5) . . ?
O10 Gd1 O8 136.96(5) . 1_655 ?
O10 Gd1 O12 68.02(5) . . ?
O10 Gd1 O6 86.90(5) . . ?
O10 Gd1 O2 145.40(5) . . ?
O10 Gd1 O7 91.40(5) . 1_655 ?
O10 Gd1 O3 142.33(5) . . ?
O10 Gd1 O13 70.63(6) . . ?
O10 Gd1 O14 76.74(6) . . ?
O10 Gd1 C10 156.44(5) . . ?
O2 Gd1 O12 128.47(5) . . ?
O2 Gd1 C10 25.98(5) . . ?
O7 Gd1 O8 68.74(4) 1_655 1_655 ?
O7 Gd1 O12 71.30(5) 1_655 . ?
O7 Gd1 O2 121.75(5) 1_655 . ?
O7 Gd1 O3 76.09(5) 1_655 . ?
O7 Gd1 O13 70.86(5) 1_655 . ?
O7 Gd1 C10 97.96(5) 1_655 . ?
O3 Gd1 O12 135.81(5) . . ?
O3 Gd1 O2 51.78(5) . . ?
O3 Gd1 C10 26.05(5) . . ?
O13 Gd1 O8 130.21(5) . 1_655 ?
O13 Gd1 O12 121.94(5) . . ?
O13 Gd1 O2 108.70(5) . . ?
O13 Gd1 O3 71.70(6) . . ?
O13 Gd1 C10 92.04(6) . . ?
O14 Gd1 O8 141.37(5) . 1_655 ?
O14 Gd1 O12 132.78(6) . . ?
O14 Gd1 O6 76.77(6) . . ?
O14 Gd1 O2 70.97(5) . . ?
O14 Gd1 O7 141.40(6) . 1_655 ?
O14 Gd1 O3 91.07(7) . . ?
O14 Gd1 O13 70.55(6) . . ?
O14 Gd1 C10 82.55(6) . . ?
C12 O8 Gd1 126.79(12) . 1_455 ?
C22 O12 Gd1 134.79(13) . . ?
C20 O6 Gd1 156.36(13) . . ?
C30 O10 Gd1 144.99(14) . . ?
C12 O5 C13 122.82(15) . . ?
C10 O2 Gd1 92.36(11) . . ?
C20 O7 Gd1 137.24(12) . 1_455 ?
C10 O3 Gd1 93.94(12) . . ?
H16A O16 H16B 104.5 . . ?
Gd1 O13 H13A 123.4 . . ?
Gd1 O13 H13B 121.9 . . ?
H13A O13 H13B 104.5 . . ?
C22 O9 C23 122.56(16) . . ?
Gd1 O14 H14A 125.8 . . ?
Gd1 O14 H14B 128.6 . . ?
H14A O14 H14B 104.5 . . ?
C3 O1 C2 123.25(17) . . ?
O12 C22 O9 114.75(17) . . ?
O12 C22 C21 127.89(18) . . ?
O9 C22 C21 117.35(16) . . ?
C22 C21 C30 120.64(17) . . ?
C29 C21 C22 119.68(18) . . ?
C29 C21 C30 119.68(18) . . ?
O2 C10 Gd1 61.66(10) . . ?
O2 C10 O3 120.77(18) . . ?
O2 C10 C1 117.92(17) . . ?
O3 C10 Gd1 60.01(10) . . ?
O3 C10 C1 121.26(18) . . ?
C1 C10 Gd1 168.41(14) . . ?
C18 C19 H19 119.0 . . ?
C11 C19 H19 119.0 . . ?
C11 C19 C18 121.94(18) . . ?
O10 C30 C21 117.89(17) . . ?
O11 C30 O10 124.6(2) . . ?
O11 C30 C21 117.43(18) . . ?
C13 C18 C19 117.92(18) . . ?
C13 C18 C17 118.62(18) . . ?
C17 C18 C19 123.46(18) . . ?
C19 C11 C20 119.83(17) . . ?
C19 C11 C12 119.05(17) . . ?
C12 C11 C20 121.12(16) . . ?
O6 C20 O7 124.27(16) . . ?
O6 C20 C11 117.01(16) . . ?
O7 C20 C11 118.72(16) . . ?
C9 C1 C10 119.35(18) . . ?
C9 C1 C2 120.00(18) . . ?
C2 C1 C10 120.62(18) . . ?
O5 C13 C18 120.15(17) . . ?
O5 C13 C14 117.47(19) . . ?
C14 C13 C18 122.36(19) . . ?
C21 C29 H29 119.1 . . ?
C21 C29 C28 121.87(19) . . ?
C28 C29 H29 119.1 . . ?
O8 C12 O5 114.04(16) . . ?
O8 C12 C11 127.97(17) . . ?
O5 C12 C11 117.98(16) . . ?
C1 C9 H9 119.1 . . ?
C1 C9 C8 121.80(19) . . ?
C8 C9 H9 119.1 . . ?
C18 C17 H17 120.2 . . ?
C16 C17 C18 119.7(2) . . ?
C16 C17 H17 120.1 . . ?
C13 C14 H14 121.1 . . ?
C15 C14 C13 117.9(2) . . ?
C15 C14 H14 121.1 . . ?
C3 C8 C9 117.81(19) . . ?
C3 C8 C7 118.0(2) . . ?
C7 C8 C9 124.1(2) . . ?
C23 C28 C29 117.84(18) . . ?
C23 C28 C27 118.1(2) . . ?
C27 C28 C29 124.0(2) . . ?
C25 C24 H24 120.8 . . ?
C25 C24 C23 118.3(2) . . ?
C23 C24 H24 120.8 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.1(2) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 120.0(2) . . ?
C24 C25 C26 120.9(2) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.1(2) . . ?
C7 C6 H6 120.0 . . ?
O1 C3 C8 120.43(18) . . ?
O1 C3 C4 117.5(2) . . ?
C4 C3 C8 122.1(2) . . ?
O9 C23 C28 120.64(19) . . ?
O9 C23 C24 117.2(2) . . ?
C24 C23 C28 122.2(2) . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.6(2) . . ?
C16 C15 H15 119.2 . . ?
C5 C4 C3 118.5(2) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
O1 C2 C1 116.55(18) . . ?
O4 C2 O1 115.7(2) . . ?
O4 C2 C1 127.7(2) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 C28 120.4(2) . . ?
C26 C27 H27 119.8 . . ?
C17 C16 C15 119.8(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C8 C7 H7 119.9 . . ?
C6 C7 C8 120.2(2) . . ?
C6 C7 H7 119.9 . . ?
H15A O15 H15B 104.5 . . ?
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 O8 2.4580(13) 1_655 ?
Gd1 O12 2.5523(14) . ?
Gd1 O6 2.3988(13) . ?
Gd1 O10 2.3299(14) . ?
Gd1 O2 2.5212(14) . ?
Gd1 O7 2.4369(13) 1_655 ?
Gd1 O3 2.4848(15) . ?
Gd1 O13 2.4528(15) . ?
Gd1 O14 2.3839(16) . ?
Gd1 C10 2.8621(19) . ?
O8 C12 1.224(2) . ?
O12 C22 1.211(2) . ?
O6 C20 1.252(2) . ?
O10 C30 1.260(2) . ?
O5 C13 1.376(2) . ?
O5 C12 1.365(2) . ?
O2 C10 1.255(2) . ?
O7 C20 1.254(2) . ?
O3 C10 1.260(2) . ?
O16 H16A 0.8500 . ?
O16 H16B 0.8500 . ?
O13 H13A 0.8500 . ?
O13 H13B 0.8500 . ?
O9 C22 1.375(2) . ?
O9 C23 1.377(2) . ?
O11 C30 1.230(2) . ?
O14 H14A 0.8501 . ?
O14 H14B 0.8500 . ?
O1 C3 1.371(3) . ?
O1 C2 1.380(3) . ?
C22 C21 1.452(3) . ?
C21 C30 1.503(3) . ?
C21 C29 1.351(3) . ?
C10 C1 1.500(3) . ?
O4 C2 1.197(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.430(3) . ?
C19 C11 1.349(3) . ?
C18 C13 1.386(3) . ?
C18 C17 1.403(3) . ?
C11 C20 1.514(2) . ?
C11 C12 1.452(3) . ?
C1 C9 1.345(3) . ?
C1 C2 1.458(3) . ?
C13 C14 1.381(3) . ?
C29 H29 0.9300 . ?
C29 C28 1.424(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.432(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.382(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(3) . ?
C8 C3 1.386(3) . ?
C8 C7 1.400(3) . ?
C28 C23 1.385(3) . ?
C28 C27 1.410(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(4) . ?
C24 C23 1.384(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(4) . ?
C5 C4 1.373(4) . ?
C26 H26 0.9300 . ?
C26 C25 1.391(4) . ?
C26 C27 1.369(4) . ?
C25 H25 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.380(4) . ?
C3 C4 1.386(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(4) . ?
C4 H4 0.9300 . ?
C27 H27 0.9300 . ?
C16 H16 0.9300 . ?
C7 H7 0.9300 . ?
O15 H15A 0.8501 . ?
O15 H15B 0.8500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O8 C12 O5 139.48(13) 1_455 . . . ?
Gd1 O8 C12 C11 -41.6(3) 1_455 . . . ?
Gd1 O12 C22 O9 -173.48(12) . . . . ?
Gd1 O12 C22 C21 7.7(3) . . . . ?
Gd1 O6 C20 O7 102.6(3) . . . . ?
Gd1 O6 C20 C11 -77.7(3) . . . . ?
Gd1 O10 C30 O11 -145.7(2) . . . . ?
Gd1 O10 C30 C21 36.8(3) . . . . ?
Gd1 O2 C10 O3 10.9(2) . . . . ?
Gd1 O2 C10 C1 -166.86(16) . . . . ?
Gd1 O7 C20 O6 -156.40(14) 1_455 . . . ?
Gd1 O7 C20 C11 23.9(3) 1_455 . . . ?
Gd1 O3 C10 O2 -11.0(2) . . . . ?
Gd1 O3 C10 C1 166.60(16) . . . . ?
Gd1 C10 C1 C9 -94.0(7) . . . . ?
Gd1 C10 C1 C2 84.1(7) . . . . ?
O12 C22 C21 C30 -4.4(3) . . . . ?
O12 C22 C21 C29 176.5(2) . . . . ?
O5 C13 C14 C15 179.7(2) . . . . ?
O2 C10 C1 C9 -9.2(3) . . . . ?
O2 C10 C1 C2 168.9(2) . . . . ?
O3 C10 C1 C9 173.1(2) . . . . ?
O3 C10 C1 C2 -8.8(3) . . . . ?
O9 C22 C21 C30 176.82(17) . . . . ?
O9 C22 C21 C29 -2.3(3) . . . . ?
O1 C3 C4 C5 -179.7(2) . . . . ?
C22 O9 C23 C28 1.1(3) . . . . ?
C22 O9 C23 C24 -179.49(19) . . . . ?
C22 C21 C30 O10 -13.2(3) . . . . ?
C22 C21 C30 O11 169.1(2) . . . . ?
C22 C21 C29 C28 2.0(3) . . . . ?
C21 C29 C28 C23 -0.1(3) . . . . ?
C21 C29 C28 C27 179.1(2) . . . . ?
C10 C1 C9 C8 -179.15(19) . . . . ?
C10 C1 C2 O1 177.3(2) . . . . ?
C10 C1 C2 O4 -4.7(4) . . . . ?
C19 C18 C13 O5 0.1(3) . . . . ?
C19 C18 C13 C14 178.4(2) . . . . ?
C19 C18 C17 C16 -179.4(2) . . . . ?
C19 C11 C20 O6 8.7(3) . . . . ?
C19 C11 C20 O7 -171.54(18) . . . . ?
C19 C11 C12 O8 -177.27(19) . . . . ?
C19 C11 C12 O5 1.7(3) . . . . ?
C30 C21 C29 C28 -177.12(19) . . . . ?
C18 C19 C11 C20 175.27(17) . . . . ?
C18 C19 C11 C12 -4.0(3) . . . . ?
C18 C13 C14 C15 1.4(4) . . . . ?
C18 C17 C16 C15 0.6(4) . . . . ?
C11 C19 C18 C13 3.2(3) . . . . ?
C11 C19 C18 C17 -177.3(2) . . . . ?
C20 C11 C12 O8 3.4(3) . . . . ?
C20 C11 C12 O5 -177.64(16) . . . . ?
C1 C9 C8 C3 0.9(3) . . . . ?
C1 C9 C8 C7 178.9(2) . . . . ?
C13 O5 C12 O8 -179.33(18) . . . . ?
C13 O5 C12 C11 1.6(3) . . . . ?
C13 C18 C17 C16 0.1(3) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C29 C21 C30 O10 165.9(2) . . . . ?
C29 C21 C30 O11 -11.8(3) . . . . ?
C29 C28 C23 O9 -1.4(3) . . . . ?
C29 C28 C23 C24 179.2(2) . . . . ?
C29 C28 C27 C26 -179.3(2) . . . . ?
C12 O5 C13 C18 -2.5(3) . . . . ?
C12 O5 C13 C14 179.1(2) . . . . ?
C12 C11 C20 O6 -171.98(17) . . . . ?
C12 C11 C20 O7 7.7(3) . . . . ?
C9 C1 C2 O1 -4.6(3) . . . . ?
C9 C1 C2 O4 173.4(3) . . . . ?
C9 C8 C3 O1 -2.5(3) . . . . ?
C9 C8 C3 C4 176.9(2) . . . . ?
C9 C8 C7 C6 -177.4(3) . . . . ?
C17 C18 C13 O5 -179.43(19) . . . . ?
C17 C18 C13 C14 -1.1(3) . . . . ?
C14 C15 C16 C17 -0.3(4) . . . . ?
C8 C3 C4 C5 0.9(4) . . . . ?
C5 C6 C7 C8 0.4(4) . . . . ?
C25 C24 C23 O9 -179.3(2) . . . . ?
C25 C24 C23 C28 0.1(4) . . . . ?
C25 C26 C27 C28 0.2(4) . . . . ?
C6 C5 C4 C3 0.2(4) . . . . ?
C3 O1 C2 O4 -175.2(3) . . . . ?
C3 O1 C2 C1 3.1(4) . . . . ?
C3 C8 C7 C6 0.6(4) . . . . ?
C23 O9 C22 O12 -178.15(18) . . . . ?
C23 O9 C22 C21 0.8(3) . . . . ?
C23 C28 C27 C26 0.0(3) . . . . ?
C23 C24 C25 C26 0.1(4) . . . . ?
C4 C5 C6 C7 -0.8(4) . . . . ?
C2 O1 C3 C8 0.5(4) . . . . ?
C2 O1 C3 C4 -179.0(2) . . . . ?
C2 C1 C9 C8 2.7(3) . . . . ?
C27 C28 C23 O9 179.28(19) . . . . ?
C27 C28 C23 C24 -0.1(3) . . . . ?
C27 C26 C25 C24 -0.2(4) . . . . ?
C7 C8 C3 O1 179.3(2) . . . . ?
C7 C8 C3 C4 -1.2(4) . . . . ?
