#------------------------------------------------------------------------------
#$Date: 2026-02-25 00:57:08 +0100 (Wed 25 de Feb de 2026) $
#$Revision: 304609 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/03/7720307.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_7720307
loop_
_publ_author_name
'Kuppusamy, Senthil Kumar'
'Pachl, Christian'
'Jing, Zhaoyang'
'Paul, Sagar'
'Heinrich, Benoît'
'Fuhr, Olaf'
'Klyatskaya, Svetlana'
'Wernsdorfer, Wolfgang'
'Powell, Annie K.'
'Fink, Karin'
'Ruben, Mario'
_publ_section_title
;
 Ligand-field symmetry and magneto-optical correlations in a luminescent
 Dy(III) single-molecule magnet
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00081A
_journal_year                    2026
_chemical_formula_moiety         'C40 H36 Gd O8, C5 H12 N'
_chemical_formula_sum            'C45 H48 Gd N O8'
_chemical_formula_weight         888.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2025-04-03
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-04-04 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.550(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7028(3)
_cell_length_b                   19.5824(4)
_cell_length_c                   18.5070(5)
_cell_measurement_reflns_used    29757
_cell_measurement_temperature    180
_cell_measurement_theta_max      34.50
_cell_measurement_theta_min      1.85
_cell_volume                     4065.52(18)
_computing_cell_refinement
;
X-Area Recipe 2.0.2 (STOE, 2024)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.194.0 (STOE, 2023)
;
_computing_data_reduction
;
X-Area Integrate 2.5.18.0 (STOE, 2024)
X-Area LANA 2.8.4 (STOE, 2024)
;
_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      180
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_details
;
 488 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            42305
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.675
_diffrn_reflns_theta_min         1.851
_diffrn_source                   Axo_Mo
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_target            Mo
_diffrn_source_type              'microfocus sealed X-ray tube'
_diffrn_source_voltage           60
_exptl_absorpt_coefficient_mu    1.685
_exptl_absorpt_correction_T_max  0.8735
_exptl_absorpt_correction_T_min  0.7761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1812
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         16326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0231P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10509
_reflns_number_total             16326
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00081a2.cif
_cod_data_source_block           skr217
_cod_database_code               7720307
_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.
;
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '60.0 mm'
_stoe_detector_pixelsize_x       '0.075 mm'
_stoe_detector_pixelsize_y       '0.075 mm'
_stoe_detector_size_x            '8.0 cm'
_stoe_detector_size_y            '7.7 cm'
_stoe_evaluation_integration_a   10.0
_stoe_evaluation_integration_b   0.1
_stoe_evaluation_integration_ems 0.012
_stoe_evaluation_lana_bis_l_even_max -
_stoe_evaluation_lana_bis_l_odd_max -
_stoe_evaluation_lana_bos_l_even_max 4
_stoe_evaluation_lana_bos_l_odd_max 1
_stoe_evaluation_lana_completeness 93.2
_stoe_evaluation_lana_dxs_max_order -
_stoe_evaluation_lana_dys_max_order -
_stoe_evaluation_lana_fs_max_order 3
_stoe_evaluation_lana_max_2theta_available 69.4
_stoe_evaluation_lana_max_2theta_desired 69.4
_stoe_evaluation_lana_mean_redundancy 2.6
_stoe_evaluation_lana_number_refls_after_or 43065
_stoe_evaluation_lana_number_refls_outliers 4144
_stoe_evaluation_lana_number_refls_total 47209
_stoe_evaluation_lana_number_refls_unique 16727
_stoe_evaluation_lana_number_refls_written 43065
_stoe_evaluation_lana_or_c1      0.035
_stoe_evaluation_lana_or_c2      0
_stoe_evaluation_lana_or_c3      0
_stoe_evaluation_lana_or_c4      0.7
_stoe_evaluation_lana_point_group 2/m
_stoe_evaluation_lana_table
;
#----------------------------------------------------------------------------
2Theta           6.9   14.3   21.7   29.1   36.5   43.9   51.3   58.7   66.1
#----------------------------------------------------------------------------
<Resolution>    5.02   2.76   1.86   1.41   1.12   0.95   0.82   0.72   0.66
N(total)         322   1401   3038   5025   4916   7682   9070   9289   6466
<Redundancy>     3.3    3.8    3.7    3.6    2.5    2.8    2.7    2.3    1.9
Complet. [%%]    96.3   98.4   99.6   99.9   97.9   99.6   99.8   99.3   74.6
<I/sigma>      105.6   69.3   44.2   25.9   15.9    8.9    5.2    3.0    1.6
R(int)         0.018  0.013  0.015  0.018  0.024  0.035  0.058  0.090  0.146
#----------------------------------------------------------------------------
;
_stoe_measurement_identifier     SKR217
_stoe_measurement_max_exposure_per_frame '10.0 s'
_stoe_measurement_mean_exposure_per_frame '10.0 s'
_stoe_measurement_min_exposure_per_frame '10.0 s'
_stoe_measurement_total_exposure_time '81 min'
_stoe_measurement_total_frame_number 488
_stoe_measurement_total_run_number 11
_stoe_measurement_tube_power     '49.8 W'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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 0.29858(2) 0.63562(2) 0.28180(2) 0.02116(2) Uani 1 1 d . . . . .
O1 O 0.48719(11) 0.61045(7) 0.25679(7) 0.0320(3) Uani 1 1 d . . . . .
O2 O 0.43887(10) 0.72327(6) 0.33631(6) 0.0253(3) Uani 1 1 d . . . . .
O3 O 0.35743(12) 0.52536(6) 0.32618(7) 0.0334(3) Uani 1 1 d . . . . .
O4 O 0.30965(11) 0.63432(6) 0.41474(6) 0.0248(2) Uani 1 1 d . . . . .
O5 O 0.22825(11) 0.57415(6) 0.16797(6) 0.0291(3) Uani 1 1 d . . . . .
O6 O 0.29818(10) 0.70965(6) 0.18025(6) 0.0261(3) Uani 1 1 d . . . . .
O7 O 0.11275(10) 0.58975(7) 0.28662(6) 0.0294(3) Uani 1 1 d . . . . .
O8 O 0.17490(10) 0.72820(6) 0.29651(6) 0.0285(3) Uani 1 1 d . . . . .
C1 C 0.6506(3) 0.61789(15) 0.20640(18) 0.0511(7) Uani 1 1 d . . . . .
H1A H 0.665(2) 0.5696(14) 0.2190(12) 0.068(8) Uiso 1 1 d . . . . .
H1B H 0.722(2) 0.6423(13) 0.2124(13) 0.071(9) Uiso 1 1 d . . . . .
H1C H 0.607(3) 0.6187(14) 0.1556(17) 0.090(11) Uiso 1 1 d . . . . .
C2 C 0.56910(16) 0.64789(10) 0.24897(10) 0.0297(4) Uani 1 1 d . . . . .
C3 C 0.58977(16) 0.71584(10) 0.27448(10) 0.0278(4) Uani 1 1 d . . . . .
H3 H 0.6518(16) 0.7404(9) 0.2628(10) 0.031(5) Uiso 1 1 d . . . . .
C4 C 0.52178(15) 0.75068(9) 0.31276(8) 0.0234(4) Uani 1 1 d . . . . .
C5 C 0.53835(16) 0.82578(9) 0.32498(8) 0.0249(4) Uani 1 1 d . . . . .
C6 C 0.43555(18) 0.86547(11) 0.31430(10) 0.0316(4) Uani 1 1 d . . . . .
H6 H 0.3556(17) 0.8435(9) 0.2997(9) 0.028(5) Uiso 1 1 d . . . . .
C7 C 0.4435(2) 0.93611(11) 0.31810(10) 0.0401(5) Uani 1 1 d . . . . .
H7 H 0.3704(18) 0.9604(11) 0.3085(10) 0.040(6) Uiso 1 1 d . . . . .
C8 C 0.5536(2) 0.96723(12) 0.33460(11) 0.0455(6) Uani 1 1 d . . . . .
H8 H 0.5573(18) 1.0113(11) 0.3372(11) 0.040(6) Uiso 1 1 d . . . . .
C9 C 0.6554(2) 0.92868(11) 0.34621(11) 0.0395(5) Uani 1 1 d . . . . .
H9 H 0.7233(18) 0.9474(11) 0.3563(11) 0.043(6) Uiso 1 1 d . . . . .
C10 C 0.64840(18) 0.85849(10) 0.34055(9) 0.0290(4) Uani 1 1 d . . . . .
H10 H 0.7174(15) 0.8314(9) 0.3492(9) 0.020(5) Uiso 1 1 d . . . . .
C11 C 0.3709(3) 0.41525(12) 0.37848(16) 0.0487(6) Uani 1 1 d . . . . .
H11A H 0.4347(19) 0.4093(11) 0.3643(11) 0.048(6) Uiso 1 1 d . . . . .
H11B H 0.306(2) 0.3905(14) 0.3343(15) 0.078(9) Uiso 1 1 d . . . . .
H11C H 0.364(2) 0.3939(12) 0.4159(13) 0.057(7) Uiso 1 1 d . . . . .
C12 C 0.35137(16) 0.49058(10) 0.38216(10) 0.0303(4) Uani 1 1 d . . . . .
C13 C 0.32407(18) 0.51686(10) 0.44587(10) 0.0331(4) Uani 1 1 d . . . . .
H13 H 0.3173(16) 0.4857(10) 0.4810(10) 0.033(5) Uiso 1 1 d . . . . .
C14 C 0.30455(15) 0.58439(9) 0.45866(9) 0.0245(4) Uani 1 1 d . . . . .
C15 C 0.27237(16) 0.60291(10) 0.52926(9) 0.0271(4) Uani 1 1 d . . . . .
C16 C 0.19777(18) 0.65816(11) 0.52812(10) 0.0321(4) Uani 1 1 d . . . . .
H16 H 0.1685(15) 0.6807(10) 0.4840(10) 0.029(5) Uiso 1 1 d . . . . .
C17 C 0.1669(2) 0.67765(13) 0.59196(12) 0.0474(6) Uani 1 1 d . . . . .
H17 H 0.1163(18) 0.7165(11) 0.5908(11) 0.046(6) Uiso 1 1 d . . . . .
C18 C 0.2100(3) 0.64153(15) 0.65772(13) 0.0590(7) Uani 1 1 d . . . . .
H18 H 0.191(2) 0.6538(13) 0.7036(13) 0.072(8) Uiso 1 1 d . . . . .
C19 C 0.2829(2) 0.58638(14) 0.66012(11) 0.0522(7) Uani 1 1 d . . . . .
H19 H 0.324(2) 0.5646(13) 0.7043(13) 0.072(8) Uiso 1 1 d . . . . .
C20 C 0.3138(2) 0.56618(12) 0.59592(10) 0.0389(5) Uani 1 1 d . . . . .
H20 H 0.3634(15) 0.5284(9) 0.5963(9) 0.018(5) Uiso 1 1 d . . . . .
C21 C 0.1918(2) 0.52203(12) 0.04884(12) 0.0401(5) Uani 1 1 d . . . . .
H21A H 0.206(2) 0.5259(12) 0.0043(13) 0.061(7) Uiso 1 1 d . . . . .
H21B H 0.215(2) 0.4817(13) 0.0701(13) 0.062(8) Uiso 1 1 d . . . . .
H21C H 0.111(3) 0.5119(19) 0.032(2) 0.147(16) Uiso 1 1 d . . . . .
C22 C 0.23344(15) 0.58153(9) 0.10100(9) 0.0258(4) Uani 1 1 d . . . . .
C23 C 0.27098(16) 0.64083(9) 0.07224(9) 0.0270(4) Uani 1 1 d . . . . .
H23 H 0.2716(15) 0.6408(8) 0.0260(9) 0.021(5) Uiso 1 1 d . . . . .
C24 C 0.29683(14) 0.70229(9) 0.11187(9) 0.0226(3) Uani 1 1 d . . . . .
C25 C 0.32109(14) 0.76561(9) 0.07301(9) 0.0234(4) Uani 1 1 d . . . . .
C26 C 0.37990(18) 0.81925(10) 0.11698(10) 0.0328(4) Uani 1 1 d . . . . .
H26 H 0.4115(17) 0.8118(10) 0.1692(10) 0.039(6) Uiso 1 1 d . . . . .
C27 C 0.4001(2) 0.87980(11) 0.08449(12) 0.0409(5) Uani 1 1 d . . . . .
H27 H 0.4420(19) 0.9139(12) 0.1142(12) 0.055(7) Uiso 1 1 d . . . . .
C28 C 0.36064(19) 0.88843(11) 0.00700(11) 0.0379(5) Uani 1 1 d . . . . .
H28 H 0.3807(18) 0.9330(11) -0.0114(11) 0.049(6) Uiso 1 1 d . . . . .
C29 C 0.30151(18) 0.83586(11) -0.03720(11) 0.0351(5) Uani 1 1 d . . . . .
H29 H 0.2700(17) 0.8419(10) -0.0874(11) 0.038(6) Uiso 1 1 d . . . . .
C30 C 0.28222(17) 0.77479(11) -0.00479(10) 0.0315(4) Uani 1 1 d . . . . .
H30 H 0.2381(17) 0.7385(10) -0.0360(11) 0.041(6) Uiso 1 1 d . . . . .
C31 C -0.0421(2) 0.55575(12) 0.33740(13) 0.0374(5) Uani 1 1 d . . . . .
H31A H -0.055(2) 0.5172(12) 0.3088(13) 0.059(7) Uiso 1 1 d . . . . .
H31B H -0.120(2) 0.5749(11) 0.3387(11) 0.055(7) Uiso 1 1 d . . . . .
H31C H 0.007(2) 0.5351(14) 0.3855(15) 0.087(9) Uiso 1 1 d . . . . .
C32 C 0.03400(15) 0.60988(10) 0.31581(9) 0.0258(4) Uani 1 1 d . . . . .
C33 C 0.01393(16) 0.67840(10) 0.33135(9) 0.0276(4) Uani 1 1 d . . . . .
H33 H -0.0502(15) 0.6876(9) 0.3524(9) 0.027(5) Uiso 1 1 d . . . . .
C34 C 0.08355(15) 0.73310(9) 0.32110(9) 0.0241(4) Uani 1 1 d . . . . .
C35 C 0.05410(15) 0.80359(10) 0.34114(10) 0.0277(4) Uani 1 1 d . . . . .
C36 C 0.08228(17) 0.85910(11) 0.30247(11) 0.0343(4) Uani 1 1 d . . . . .
H36 H 0.1168(16) 0.8468(9) 0.2641(10) 0.031(5) Uiso 1 1 d . . . . .
C37 C 0.0613(2) 0.92547(12) 0.32046(14) 0.0454(5) Uani 1 1 d . . . . .
H37 H 0.0763(19) 0.9648(12) 0.2907(11) 0.055(7) Uiso 1 1 d . . . . .
C38 C 0.0138(2) 0.93725(13) 0.37974(15) 0.0534(6) Uani 1 1 d . . . . .
H38 H -0.002(2) 0.9837(12) 0.3941(12) 0.063(7) Uiso 1 1 d . . . . .
C39 C -0.0146(2) 0.88323(13) 0.41933(15) 0.0501(6) Uani 1 1 d . . . . .
H39 H -0.0414(19) 0.8907(11) 0.4651(12) 0.055(7) Uiso 1 1 d . . . . .
C40 C 0.00462(17) 0.81656(12) 0.40016(12) 0.0370(5) Uani 1 1 d . . . . .
H40 H -0.0095(15) 0.7804(10) 0.4290(9) 0.028(5) Uiso 1 1 d . . . . .
N1 N 0.38826(14) 0.76652(8) 0.46374(8) 0.0250(3) Uani 1 1 d . . . . .
H1D H 0.402(2) 0.7605(12) 0.4167(13) 0.065(7) Uiso 1 1 d . . . . .
H1E H 0.3374(19) 0.7337(11) 0.4631(11) 0.045(6) Uiso 1 1 d . . . . .
C41 C 0.34457(18) 0.83592(10) 0.47477(10) 0.0282(4) Uani 1 1 d . . . . .
H41A H 0.4083(17) 0.8670(9) 0.4681(10) 0.029(5) Uiso 1 1 d . . . . .
H41B H 0.2772(18) 0.8450(10) 0.4367(11) 0.038(6) Uiso 1 1 d . . . . .
C42 C 0.3275(2) 0.84280(12) 0.55242(11) 0.0352(5) Uani 1 1 d . . . . .
H42A H 0.3029(17) 0.8880(10) 0.5579(10) 0.033(5) Uiso 1 1 d . . . . .
H42B H 0.2660(17) 0.8145(11) 0.5563(10) 0.038(6) Uiso 1 1 d . . . . .
C43 C 0.4410(2) 0.82536(12) 0.61328(10) 0.0383(5) Uani 1 1 d . . . . .
H43A H 0.5097(19) 0.8566(10) 0.6192(10) 0.038(6) Uiso 1 1 d . . . . .
H43B H 0.4229(18) 0.8281(11) 0.6589(11) 0.048(6) Uiso 1 1 d . . . . .
C44 C 0.4856(2) 0.75472(12) 0.60082(11) 0.0372(5) Uani 1 1 d . . . . .
H44A H 0.4310(18) 0.7214(11) 0.6073(11) 0.047(6) Uiso 1 1 d . . . . .
H44B H 0.5625(18) 0.7465(10) 0.6369(11) 0.042(6) Uiso 1 1 d . . . . .
C45 C 0.50064(18) 0.74883(12) 0.52245(11) 0.0340(4) Uani 1 1 d . . . . .
H45A H 0.5210(17) 0.7035(11) 0.5093(10) 0.037(6) Uiso 1 1 d . . . . .
H45B H 0.5568(18) 0.7810(11) 0.5127(11) 0.043(6) Uiso 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Gd1 O1 70.99(4) . . ?
O2 Gd1 O4 75.40(4) . . ?
O3 Gd1 O1 71.80(4) . . ?
O3 Gd1 O2 114.57(4) . . ?
O3 Gd1 O4 73.11(4) . . ?
O3 Gd1 O5 80.56(4) . . ?
O3 Gd1 O6 140.80(4) . . ?
O3 Gd1 O7 79.59(4) . . ?
O3 Gd1 O8 142.04(4) . . ?
O4 Gd1 O1 113.68(4) . . ?
O5 Gd1 O1 80.30(4) . . ?
O5 Gd1 O2 139.94(4) . . ?
O5 Gd1 O4 143.46(4) . . ?
O5 Gd1 O6 71.54(4) . . ?
O5 Gd1 O7 75.57(4) . . ?
O5 Gd1 O8 114.89(4) . . ?
O6 Gd1 O1 76.71(4) . . ?
O6 Gd1 O2 75.03(4) . . ?
O6 Gd1 O4 142.85(4) . . ?
O6 Gd1 O7 117.71(4) . . ?
O6 Gd1 O8 76.20(4) . . ?
O7 Gd1 O1 145.09(4) . . ?
O7 Gd1 O2 141.33(4) . . ?
O7 Gd1 O4 75.12(4) . . ?
O7 Gd1 O8 72.02(4) . . ?
O8 Gd1 O1 142.17(4) . . ?
O8 Gd1 O2 76.83(4) . . ?
O8 Gd1 O4 75.58(4) . . ?
C2 O1 Gd1 132.22(12) . . ?
C4 O2 Gd1 130.47(10) . . ?
C12 O3 Gd1 135.03(11) . . ?
C14 O4 Gd1 130.64(11) . . ?
C22 O5 Gd1 135.50(11) . . ?
C24 O6 Gd1 135.80(11) . . ?
C32 O7 Gd1 133.46(12) . . ?
C34 O8 Gd1 133.95(11) . . ?
H1A C1 H1B 112(2) . . ?
H1A C1 H1C 105(2) . . ?
H1B C1 H1C 109(2) . . ?
C2 C1 H1A 110.2(14) . . ?
C2 C1 H1B 114.3(15) . . ?
C2 C1 H1C 106.1(18) . . ?
O1 C2 C1 116.74(18) . . ?
O1 C2 C3 125.47(16) . . ?
C3 C2 C1 117.76(18) . . ?
C2 C3 H3 118.2(11) . . ?
C4 C3 C2 124.54(17) . . ?
C4 C3 H3 117.2(11) . . ?
O2 C4 C3 124.40(17) . . ?
O2 C4 C5 115.92(14) . . ?
C3 C4 C5 119.59(15) . . ?
C6 C5 C4 117.19(17) . . ?
C10 C5 C4 123.85(16) . . ?
C10 C5 C6 118.77(18) . . ?
C5 C6 H6 120.2(11) . . ?
C7 C6 C5 120.3(2) . . ?
C7 C6 H6 119.3(11) . . ?
C6 C7 H7 116.5(13) . . ?
C8 C7 C6 119.8(2) . . ?
C8 C7 H7 123.7(13) . . ?
C7 C8 H8 118.9(14) . . ?
C9 C8 C7 120.4(2) . . ?
C9 C8 H8 120.8(14) . . ?
C8 C9 H9 121.0(15) . . ?
C8 C9 C10 120.4(2) . . ?
C10 C9 H9 118.6(15) . . ?
C5 C10 H10 118.2(11) . . ?
C9 C10 C5 120.3(2) . . ?
C9 C10 H10 121.4(11) . . ?
H11A C11 H11B 100.9(19) . . ?
H11A C11 H11C 119(2) . . ?
H11B C11 H11C 101(2) . . ?
C12 C11 H11A 107.6(15) . . ?
C12 C11 H11B 113.7(14) . . ?
C12 C11 H11C 113.8(16) . . ?
O3 C12 C11 116.78(17) . . ?
O3 C12 C13 124.92(18) . . ?
C13 C12 C11 118.26(18) . . ?
C12 C13 H13 116.1(12) . . ?
C14 C13 C12 125.88(17) . . ?
C14 C13 H13 118.0(12) . . ?
O4 C14 C13 125.73(15) . . ?
O4 C14 C15 115.78(16) . . ?
C13 C14 C15 118.48(15) . . ?
C16 C15 C14 119.17(15) . . ?
C16 C15 C20 118.41(17) . . ?
C20 C15 C14 122.41(18) . . ?
C15 C16 H16 117.9(11) . . ?
C17 C16 C15 121.2(2) . . ?
C17 C16 H16 120.8(12) . . ?
C16 C17 H17 120.6(12) . . ?
C18 C17 C16 119.7(2) . . ?
C18 C17 H17 119.7(12) . . ?
C17 C18 H18 122.1(16) . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 117.7(15) . . ?
C18 C19 H19 123.8(15) . . ?
C18 C19 C20 120.4(2) . . ?
C20 C19 H19 115.0(15) . . ?
C15 C20 C19 120.0(2) . . ?
C15 C20 H20 118.2(10) . . ?
C19 C20 H20 121.8(10) . . ?
H21A C21 H21B 112(2) . . ?
H21A C21 H21C 98(2) . . ?
H21B C21 H21C 96(3) . . ?
C22 C21 H21A 114.8(15) . . ?
C22 C21 H21B 113.6(15) . . ?
C22 C21 H21C 120(2) . . ?
O5 C22 C21 116.30(17) . . ?
O5 C22 C23 125.08(16) . . ?
C23 C22 C21 118.58(16) . . ?
C22 C23 H23 118.1(11) . . ?
C24 C23 C22 124.04(15) . . ?
C24 C23 H23 117.6(12) . . ?
O6 C24 C23 124.11(16) . . ?
O6 C24 C25 115.70(15) . . ?
C23 C24 C25 120.16(14) . . ?
C26 C25 C24 118.36(15) . . ?
C26 C25 C30 118.07(17) . . ?
C30 C25 C24 123.48(16) . . ?
C25 C26 H26 117.9(12) . . ?
C27 C26 C25 120.90(18) . . ?
C27 C26 H26 121.0(12) . . ?
C26 C27 H27 119.7(14) . . ?
C26 C27 C28 120.5(2) . . ?
C28 C27 H27 119.8(14) . . ?
C27 C28 H28 114.9(12) . . ?
C29 C28 C27 119.2(2) . . ?
C29 C28 H28 125.9(12) . . ?
C28 C29 H29 120.2(13) . . ?
C28 C29 C30 120.40(18) . . ?
C30 C29 H29 119.2(13) . . ?
C25 C30 H30 119.0(11) . . ?
C29 C30 C25 120.91(19) . . ?
C29 C30 H30 120.0(11) . . ?
H31A C31 H31B 109.4(19) . . ?
H31A C31 H31C 98(2) . . ?
H31B C31 H31C 115.7(18) . . ?
C32 C31 H31A 115.9(14) . . ?
C32 C31 H31B 110.9(13) . . ?
C32 C31 H31C 106.5(15) . . ?
O7 C32 C31 116.97(17) . . ?
O7 C32 C33 124.95(16) . . ?
C33 C32 C31 118.06(16) . . ?
C32 C33 H33 117.4(11) . . ?
C34 C33 C32 124.64(16) . . ?
C34 C33 H33 117.9(11) . . ?
O8 C34 C33 124.89(17) . . ?
O8 C34 C35 115.64(16) . . ?
C33 C34 C35 119.46(15) . . ?
C36 C35 C34 119.23(16) . . ?
C36 C35 C40 118.14(19) . . ?
C40 C35 C34 122.54(17) . . ?
C35 C36 H36 113.8(12) . . ?
C37 C36 C35 121.8(2) . . ?
C37 C36 H36 124.5(12) . . ?
C36 C37 H37 121.6(13) . . ?
C36 C37 C38 119.2(2) . . ?
C38 C37 H37 119.1(13) . . ?
C37 C38 H38 121.3(14) . . ?
C39 C38 C37 120.3(2) . . ?
C39 C38 H38 118.3(14) . . ?
C38 C39 H39 121.4(13) . . ?
C38 C39 C40 120.3(2) . . ?
C40 C39 H39 118.0(13) . . ?
C35 C40 H40 119.4(11) . . ?
C39 C40 C35 120.3(2) . . ?
C39 C40 H40 120.2(11) . . ?
H1D N1 H1E 101.2(18) . . ?
C41 N1 H1D 113.6(14) . . ?
C41 N1 H1E 114.4(14) . . ?
C41 N1 C45 112.30(15) . . ?
C45 N1 H1D 107.2(14) . . ?
C45 N1 H1E 107.2(14) . . ?
N1 C41 H41A 104.0(10) . . ?
N1 C41 H41B 109.1(12) . . ?
N1 C41 C42 110.84(16) . . ?
H41A C41 H41B 107.3(16) . . ?
C42 C41 H41A 111.6(10) . . ?
C42 C41 H41B 113.4(12) . . ?
C41 C42 H42A 108.2(11) . . ?
C41 C42 H42B 109.6(12) . . ?
C41 C42 C43 111.15(17) . . ?
H42A C42 H42B 106.6(17) . . ?
C43 C42 H42A 111.1(12) . . ?
C43 C42 H42B 110.1(12) . . ?
C42 C43 H43A 117.0(12) . . ?
C42 C43 H43B 106.5(13) . . ?
C42 C43 C44 111.02(17) . . ?
H43A C43 H43B 104.6(17) . . ?
C44 C43 H43A 106.0(12) . . ?
C44 C43 H43B 111.6(14) . . ?
C43 C44 H44A 109.6(13) . . ?
C43 C44 H44B 109.8(12) . . ?
H44A C44 H44B 109.0(17) . . ?
C45 C44 C43 110.70(17) . . ?
C45 C44 H44A 109.6(12) . . ?
C45 C44 H44B 108.0(11) . . ?
N1 C45 C44 111.21(16) . . ?
N1 C45 H45A 105.1(11) . . ?
N1 C45 H45B 102.6(12) . . ?
C44 C45 H45A 114.4(11) . . ?
C44 C45 H45B 113.6(12) . . ?
H45A C45 H45B 108.9(16) . . ?
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 O1 2.4313(12) . ?
Gd1 O2 2.3908(12) . ?
Gd1 O3 2.3428(13) . ?
Gd1 O4 2.4267(10) . ?
Gd1 O5 2.3616(11) . ?
Gd1 O6 2.3725(11) . ?
Gd1 O7 2.3780(12) . ?
Gd1 O8 2.3833(12) . ?
O1 C2 1.248(2) . ?
O2 C4 1.2886(19) . ?
O3 C12 1.259(2) . ?
O4 C14 1.2836(19) . ?
O5 C22 1.2664(18) . ?
O6 C24 1.2693(17) . ?
O7 C32 1.2571(19) . ?
O8 C34 1.2792(19) . ?
C1 H1A 0.98(3) . ?
C1 H1B 0.94(3) . ?
C1 H1C 0.93(3) . ?
C1 C2 1.518(3) . ?
C2 C3 1.409(3) . ?
C3 H3 0.945(18) . ?
C3 C4 1.386(2) . ?
C4 C5 1.492(2) . ?
C5 C6 1.398(3) . ?
C5 C10 1.393(2) . ?
C6 H6 0.994(19) . ?
C6 C7 1.387(3) . ?
C7 H7 0.95(2) . ?
C7 C8 1.379(3) . ?
C8 H8 0.86(2) . ?
C8 C9 1.374(3) . ?
C9 H9 0.85(2) . ?
C9 C10 1.379(3) . ?
C10 H10 0.941(17) . ?
C11 H11A 0.87(2) . ?
C11 H11B 1.06(3) . ?
C11 H11C 0.83(2) . ?
C11 C12 1.497(3) . ?
C12 C13 1.404(2) . ?
C13 H13 0.911(18) . ?
C13 C14 1.374(3) . ?
C14 C15 1.504(2) . ?
C15 C16 1.387(3) . ?
C15 C20 1.391(2) . ?
C16 H16 0.905(17) . ?
C16 C17 1.384(3) . ?
C17 H17 0.96(2) . ?
C17 C18 1.373(3) . ?
C18 H18 0.97(2) . ?
C18 C19 1.370(4) . ?
C19 H19 0.93(2) . ?
C19 C20 1.394(3) . ?
C20 H20 0.940(17) . ?
C21 H21A 0.89(2) . ?
C21 H21B 0.89(2) . ?
C21 H21C 0.92(4) . ?
C21 C22 1.503(3) . ?
C22 C23 1.399(2) . ?
C23 H23 0.857(16) . ?
C23 C24 1.397(2) . ?
C24 C25 1.501(2) . ?
C25 C26 1.386(3) . ?
C25 C30 1.393(2) . ?
C26 H26 0.943(18) . ?
C26 C27 1.380(3) . ?
C27 H27 0.91(2) . ?
C27 C28 1.386(3) . ?
C28 H28 0.99(2) . ?
C28 C29 1.373(3) . ?
C29 H29 0.904(19) . ?
C29 C30 1.385(3) . ?
C30 H30 0.97(2) . ?
C31 H31A 0.91(2) . ?
C31 H31B 0.99(2) . ?
C31 H31C 1.00(3) . ?
C31 C32 1.510(3) . ?
C32 C33 1.406(3) . ?
C33 H33 0.955(16) . ?
C33 C34 1.391(2) . ?
C34 C35 1.495(2) . ?
C35 C36 1.392(3) . ?
C35 C40 1.398(2) . ?
C36 H36 0.943(17) . ?
C36 C37 1.381(3) . ?
C37 H37 0.99(2) . ?
C37 C38 1.383(3) . ?
C38 H38 0.98(2) . ?
C38 C39 1.380(3) . ?
C39 H39 0.99(2) . ?
C39 C40 1.388(3) . ?
C40 H40 0.930(18) . ?
N1 H1D 0.94(2) . ?
N1 H1E 0.87(2) . ?
N1 C41 1.486(2) . ?
N1 C45 1.489(2) . ?
C41 H41A 0.996(18) . ?
C41 H41B 0.91(2) . ?
C41 C42 1.512(2) . ?
C42 H42A 0.945(19) . ?
C42 H42B 0.93(2) . ?
C42 C43 1.516(3) . ?
C43 H43A 0.99(2) . ?
C43 H43B 0.929(19) . ?
C43 C44 1.519(3) . ?
C44 H44A 0.94(2) . ?
C44 H44B 0.97(2) . ?
C44 C45 1.514(3) . ?
C45 H45A 0.97(2) . ?
C45 H45B 0.96(2) . ?
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 O1 C2 C1 -158.14(18) . . . . ?
Gd1 O1 C2 C3 20.0(3) . . . . ?
Gd1 O2 C4 C3 -35.6(2) . . . . ?
Gd1 O2 C4 C5 141.01(12) . . . . ?
Gd1 O3 C12 C11 164.07(16) . . . . ?
Gd1 O3 C12 C13 -13.7(3) . . . . ?
Gd1 O4 C14 C13 19.3(3) . . . . ?
Gd1 O4 C14 C15 -159.73(11) . . . . ?
Gd1 O5 C22 C21 170.08(15) . . . . ?
Gd1 O5 C22 C23 -12.0(3) . . . . ?
Gd1 O6 C24 C23 13.5(3) . . . . ?
Gd1 O6 C24 C25 -168.60(10) . . . . ?
Gd1 O7 C32 C31 -153.31(14) . . . . ?
Gd1 O7 C32 C33 25.0(3) . . . . ?
Gd1 O8 C34 C33 -15.6(3) . . . . ?
Gd1 O8 C34 C35 163.05(11) . . . . ?
O1 C2 C3 C4 0.6(3) . . . . ?
O2 C4 C5 C6 -39.1(2) . . . . ?
O2 C4 C5 C10 145.96(15) . . . . ?
O3 C12 C13 C14 -2.8(3) . . . . ?
O4 C14 C15 C16 31.1(2) . . . . ?
O4 C14 C15 C20 -149.55(18) . . . . ?
O5 C22 C23 C24 -6.5(3) . . . . ?
O6 C24 C25 C26 20.9(2) . . . . ?
O6 C24 C25 C30 -155.62(16) . . . . ?
O7 C32 C33 C34 -4.4(3) . . . . ?
O8 C34 C35 C36 30.2(2) . . . . ?
O8 C34 C35 C40 -146.42(17) . . . . ?
C1 C2 C3 C4 178.7(2) . . . . ?
C2 C3 C4 O2 7.2(3) . . . . ?
C2 C3 C4 C5 -169.22(16) . . . . ?
C3 C4 C5 C6 137.66(17) . . . . ?
C3 C4 C5 C10 -37.3(2) . . . . ?
C4 C5 C6 C7 -174.27(15) . . . . ?
C4 C5 C10 C9 175.70(15) . . . . ?
C5 C6 C7 C8 -1.8(3) . . . . ?
C6 C5 C10 C9 0.8(2) . . . . ?
C6 C7 C8 C9 0.9(3) . . . . ?
C7 C8 C9 C10 0.8(3) . . . . ?
C8 C9 C10 C5 -1.7(3) . . . . ?
C10 C5 C6 C7 0.9(2) . . . . ?
C11 C12 C13 C14 179.4(2) . . . . ?
C12 C13 C14 O4 -0.9(3) . . . . ?
C12 C13 C14 C15 178.08(18) . . . . ?
C13 C14 C15 C16 -147.99(19) . . . . ?
C13 C14 C15 C20 31.4(3) . . . . ?
C14 C15 C16 C17 -179.16(18) . . . . ?
C14 C15 C20 C19 178.80(19) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C16 C15 C20 C19 -1.8(3) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
C18 C19 C20 C15 1.3(4) . . . . ?
C20 C15 C16 C17 1.5(3) . . . . ?
C21 C22 C23 C24 171.37(19) . . . . ?
C22 C23 C24 O6 5.8(3) . . . . ?
C22 C23 C24 C25 -172.05(16) . . . . ?
C23 C24 C25 C26 -161.09(17) . . . . ?
C23 C24 C25 C30 22.4(3) . . . . ?
C24 C25 C26 C27 -177.22(18) . . . . ?
C24 C25 C30 C29 176.35(17) . . . . ?
C25 C26 C27 C28 0.7(3) . . . . ?
C26 C25 C30 C29 -0.2(3) . . . . ?
C26 C27 C28 C29 -0.3(3) . . . . ?
C27 C28 C29 C30 -0.4(3) . . . . ?
C28 C29 C30 C25 0.7(3) . . . . ?
C30 C25 C26 C27 -0.5(3) . . . . ?
C31 C32 C33 C34 173.91(18) . . . . ?
C32 C33 C34 O8 -0.3(3) . . . . ?
C32 C33 C34 C35 -178.87(16) . . . . ?
C33 C34 C35 C36 -151.09(17) . . . . ?
C33 C34 C35 C40 32.3(3) . . . . ?
C34 C35 C36 C37 -177.54(18) . . . . ?
C34 C35 C40 C39 176.21(19) . . . . ?
C35 C36 C37 C38 1.7(3) . . . . ?
C36 C35 C40 C39 -0.4(3) . . . . ?
C36 C37 C38 C39 -1.4(3) . . . . ?
C37 C38 C39 C40 0.2(4) . . . . ?
C38 C39 C40 C35 0.7(3) . . . . ?
C40 C35 C36 C37 -0.8(3) . . . . ?
N1 C41 C42 C43 55.4(2) . . . . ?
C41 N1 C45 C44 56.4(2) . . . . ?
C41 C42 C43 C44 -55.0(2) . . . . ?
C42 C43 C44 C45 54.7(2) . . . . ?
C43 C44 C45 N1 -55.1(2) . . . . ?
C45 N1 C41 C42 -56.3(2) . . . . ?
