#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:59:05 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/62/7706235.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_7706235
loop_
_publ_author_name
'Pilichos, E.'
'Font-Bardia, M'
'Escuer, A.'
'Mayans, J.'
_publ_section_title
;
 Structural and magnetic studies of mononuclear lanthanide complexes
 derived from N-rich chiral Schiff bases.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1746
_journal_page_last               1753
_journal_paper_doi               10.1039/d0dt04224b
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C18 H20 Gd N7 O9, C H4 O'
_chemical_formula_sum            'C19 H24 Gd N7 O10'
_chemical_formula_weight         667.70
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-08 deposited with the CCDC.	2020-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                108.182(3)
_cell_angle_beta                 90.985(3)
_cell_angle_gamma                91.903(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5580(9)
_cell_length_b                   11.4587(10)
_cell_length_c                   11.6652(10)
_cell_measurement_reflns_used    9746
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.62
_cell_measurement_theta_min      3.76
_cell_volume                     1212.63(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36000
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.624
_diffrn_reflns_theta_min         3.612
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    2.803
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_description       prism
_exptl_crystal_F_000             662
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol/Diethylether'
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.126
_refine_diff_density_max         1.367
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.036(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         13994
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0183
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+0.8069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0429
_refine_ls_wR_factor_ref         0.0434
_reflns_Friedel_coverage         0.959
_reflns_Friedel_fraction_full    0.948
_reflns_Friedel_fraction_max     0.913
_reflns_number_gt                13669
_reflns_number_total             13994
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04224b2.cif
_cod_data_source_block           I06YB31_0m_b
_cod_depositor_comments
'Adding full bibliography for 7706233--7706235.cif.'
_cod_database_code               7706235
_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.
;
loop_
_space_group_symop_operation_xyz
'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
Gd1A Gd 0.24496(2) 0.59965(2) 0.28804(2) 0.01109(5) Uani 1 1 d . . . . .
O1A O 0.2366(5) 0.7723(4) 0.1948(4) 0.0238(4) Uani 1 1 d . . . . .
O2A O 0.3862(4) 0.8006(3) 0.3457(4) 0.0238(4) Uani 1 1 d . . . . .
O3A O 0.3761(3) 0.9366(3) 0.2483(3) 0.0238(4) Uani 1 1 d . . . . .
O4A O 0.1905(6) 0.7322(5) 0.4907(4) 0.0227(10) Uani 1 1 d . . . . .
O5A O 0.1434(5) 0.5390(5) 0.4579(4) 0.0216(9) Uani 1 1 d . . . . .
O6A O 0.0610(7) 0.6717(8) 0.6166(6) 0.0358(16) Uani 1 1 d . . . . .
O7A O 0.4393(5) 0.5863(4) 0.1467(4) 0.0160(8) Uani 1 1 d . . . . .
O8A O 0.2400(5) 0.5109(4) 0.0651(4) 0.0177(8) Uani 1 1 d . . . . .
O9A O 0.4164(8) 0.5152(7) -0.0498(6) 0.0301(13) Uani 1 1 d . . . . .
N1A N -0.0057(6) 0.6731(5) 0.2781(5) 0.0159(10) Uani 1 1 d . . . . .
N2A N 0.0501(5) 0.4324(4) 0.2133(4) 0.0137(8) Uani 1 1 d . . . . .
N3A N 0.3226(5) 0.3833(4) 0.2402(4) 0.0136(8) Uani 1 1 d . . . . .
N4A N 0.4758(6) 0.5741(5) 0.3980(5) 0.0168(10) Uani 1 1 d . . . . .
N5A N 0.3341(6) 0.8358(5) 0.2557(5) 0.0238(4) Uani 1 1 d . . . . .
N6A N 0.1288(7) 0.6486(7) 0.5257(6) 0.0206(14) Uani 1 1 d . . . . .
N7A N 0.3665(7) 0.5384(6) 0.0511(6) 0.0154(11) Uani 1 1 d . . . . .
C1A C -0.0416(7) 0.7919(6) 0.3155(6) 0.0197(12) Uani 1 1 d . . . . .
H1A H 0.028163 0.852517 0.355807 0.024 Uiso 1 1 calc R U . . .
C2A C -0.1741(7) 0.8308(7) 0.2985(7) 0.0238(13) Uani 1 1 d . . . . .
H2A H -0.194256 0.915522 0.326379 0.029 Uiso 1 1 calc R U . . .
C3A C -0.2770(6) 0.7419(6) 0.2393(6) 0.0205(12) Uani 1 1 d . . . . .
H3A H -0.368761 0.765416 0.226026 0.025 Uiso 1 1 calc R U . . .
C4A C -0.2441(6) 0.6193(6) 0.2001(6) 0.0172(12) Uani 1 1 d . . . . .
H4A H -0.312685 0.557630 0.159757 0.021 Uiso 1 1 calc R U . . .
C5A C -0.1091(6) 0.5882(6) 0.2207(5) 0.0142(11) Uani 1 1 d . . . . .
C6A C -0.0722(6) 0.4577(5) 0.1880(5) 0.0132(10) Uani 1 1 d . . . . .
H6A H -0.139135 0.394058 0.148583 0.016 Uiso 1 1 calc R U . . .
C7A C 0.0833(3) 0.3020(3) 0.1968(3) 0.0151(6) Uani 1 1 d . . . . .
H7A H 0.078953 0.289359 0.277723 0.018 Uiso 1 1 calc R U . . .
C8A C -0.0171(7) 0.2060(6) 0.1111(7) 0.0246(13) Uani 1 1 d . . . . .
H8AA H -0.018906 0.218608 0.030870 0.030 Uiso 1 1 calc R U . . .
H8AB H -0.112969 0.216283 0.142602 0.030 Uiso 1 1 calc R U . . .
C9A C 0.0286(4) 0.0754(4) 0.0980(5) 0.0248(8) Uani 1 1 d . . . . .
H9AA H 0.020527 0.059933 0.176587 0.030 Uiso 1 1 calc R U . . .
H9AB H -0.034482 0.015095 0.038672 0.030 Uiso 1 1 calc R U . . .
C10A C 0.1790(4) 0.0579(3) 0.0568(4) 0.0206(7) Uani 1 1 d . . . . .
H10C H 0.206802 -0.025666 0.053048 0.025 Uiso 1 1 calc R U . . .
H10D H 0.184979 0.065108 -0.025405 0.025 Uiso 1 1 calc R U . . .
C11A C 0.2788(6) 0.1518(5) 0.1412(5) 0.0166(10) Uani 1 1 d . . . . .
H11C H 0.374472 0.140684 0.109293 0.020 Uiso 1 1 calc R U . . .
H11D H 0.280593 0.138712 0.221152 0.020 Uiso 1 1 calc R U . . .
C12A C 0.2354(3) 0.2836(3) 0.1555(3) 0.0125(5) Uani 1 1 d . . . . .
H12A H 0.239634 0.295431 0.074271 0.015 Uiso 1 1 calc R U . . .
C13A C 0.4381(6) 0.3597(6) 0.2829(5) 0.0148(10) Uani 1 1 d . . . . .
H13A H 0.466987 0.277385 0.262549 0.018 Uiso 1 1 calc R U . . .
C14A C 0.5260(7) 0.4598(6) 0.3634(6) 0.0163(11) Uani 1 1 d . . . . .
C15A C 0.6587(7) 0.4361(7) 0.3997(6) 0.0183(12) Uani 1 1 d . . . . .
H15A H 0.691069 0.354802 0.374381 0.022 Uiso 1 1 calc R U . . .
C16A C 0.6901(8) 0.6491(8) 0.5084(6) 0.0266(15) Uani 1 1 d . . . . .
H16A H 0.745257 0.716918 0.558586 0.032 Uiso 1 1 calc R U . . .
C17A C 0.5536(7) 0.6657(7) 0.4689(6) 0.0202(13) Uani 1 1 d . . . . .
H17A H 0.517142 0.745572 0.494535 0.024 Uiso 1 1 calc R U . . .
C18A C 0.7422(7) 0.5308(7) 0.4720(6) 0.0244(14) Uani 1 1 d . . . . .
H18A H 0.833439 0.516567 0.496882 0.029 Uiso 1 1 calc R U . . .
Gd1B Gd 0.74320(2) 0.23120(2) 0.71573(2) 0.01155(5) Uani 1 1 d . . . . .
O1B O 0.7452(5) 0.0672(4) 0.8207(5) 0.0324(5) Uani 1 1 d . . . . .
O2B O 0.6182(4) 0.0201(4) 0.6606(5) 0.0324(5) Uani 1 1 d . . . . .
O3B O 0.5895(3) -0.0832(3) 0.7843(4) 0.0324(5) Uani 1 1 d . . . . .
O4B O 0.7933(5) 0.0982(5) 0.5095(4) 0.0215(10) Uani 1 1 d . . . . .
O5B O 0.8624(5) 0.2895(5) 0.5522(4) 0.0204(8) Uani 1 1 d . . . . .
O6B O 0.9310(8) 0.1532(7) 0.3889(7) 0.0394(17) Uani 1 1 d . . . . .
O7B O 0.7378(5) 0.3196(5) 0.9434(4) 0.0251(11) Uani 1 1 d . . . . .
O8B O 0.5417(5) 0.2496(5) 0.8497(4) 0.0204(9) Uani 1 1 d . . . . .
O9B O 0.5525(7) 0.3115(7) 1.0465(6) 0.0285(12) Uani 1 1 d . . . . .
N1B N 0.9930(6) 0.1549(5) 0.7219(5) 0.0179(11) Uani 1 1 d . . . . .
N2B N 0.9282(5) 0.3957(4) 0.8146(4) 0.0149(8) Uani 1 1 d . . . . .
N3B N 0.6809(5) 0.4477(4) 0.7352(4) 0.0139(8) Uani 1 1 d . . . . .
N4B N 0.5173(5) 0.2506(5) 0.6008(5) 0.0149(10) Uani 1 1 d . . . . .
N5B N 0.6488(6) -0.0058(6) 0.7404(6) 0.0324(5) Uani 1 1 d . . . . .
N6B N 0.8631(8) 0.1802(7) 0.4803(6) 0.0209(14) Uani 1 1 d . . . . .
N7B N 0.6078(7) 0.2940(7) 0.9503(7) 0.0189(12) Uani 1 1 d . . . . .
C1B C 1.0246(7) 0.0373(6) 0.6798(7) 0.0224(13) Uani 1 1 d . . . . .
H1B H 0.953338 -0.022069 0.640160 0.027 Uiso 1 1 calc R U . . .
C2B C 1.1598(8) -0.0017(6) 0.6919(6) 0.0219(13) Uani 1 1 d . . . . .
H2B H 1.179760 -0.086216 0.660399 0.026 Uiso 1 1 calc R U . . .
C3B C 1.2623(7) 0.0824(6) 0.7492(6) 0.0212(12) Uani 1 1 d . . . . .
H3B H 1.354481 0.057566 0.758838 0.025 Uiso 1 1 calc R U . . .
C4B C 1.2293(7) 0.2062(6) 0.7938(6) 0.0172(12) Uani 1 1 d . . . . .
H4B H 1.298188 0.267259 0.835037 0.021 Uiso 1 1 calc R U . . .
C5B C 1.0930(6) 0.2377(6) 0.7763(5) 0.0137(11) Uani 1 1 d . . . . .
C6B C 1.0557(6) 0.3661(6) 0.8219(6) 0.0164(11) Uani 1 1 d . . . . .
H6B H 1.126062 0.428121 0.857112 0.020 Uiso 1 1 calc R U . . .
C7B C 0.8858(3) 0.5221(3) 0.8700(3) 0.0152(6) Uani 1 1 d . . . . .
H7B H 0.832833 0.524441 0.943825 0.018 Uiso 1 1 calc R U . . .
C8B C 1.0043(6) 0.6205(6) 0.9081(6) 0.0187(11) Uani 1 1 d . . . . .
H8BA H 1.066799 0.602410 0.968440 0.022 Uiso 1 1 calc R U . . .
H8BB H 1.060311 0.618824 0.837033 0.022 Uiso 1 1 calc R U . . .
C9B C 0.9469(4) 0.7481(4) 0.9620(4) 0.0227(8) Uani 1 1 d . . . . .
H9BA H 0.899509 0.752533 1.037961 0.027 Uiso 1 1 calc R U . . .
H9BB H 1.025410 0.810377 0.981578 0.027 Uiso 1 1 calc R U . . .
C10B C 0.8446(4) 0.7768(3) 0.8754(4) 0.0215(7) Uani 1 1 d . . . . .
H10A H 0.894471 0.781656 0.803211 0.026 Uiso 1 1 calc R U . . .
H10B H 0.804655 0.857789 0.914570 0.026 Uiso 1 1 calc R U . . .
C11B C 0.7254(6) 0.6778(5) 0.8363(5) 0.0193(11) Uani 1 1 d . . . . .
H11A H 0.669658 0.678211 0.907189 0.023 Uiso 1 1 calc R U . . .
H11B H 0.662563 0.696421 0.776453 0.023 Uiso 1 1 calc R U . . .
C12B C 0.7846(3) 0.5518(3) 0.7813(3) 0.0146(6) Uani 1 1 d . . . . .
H12B H 0.840518 0.555947 0.710949 0.018 Uiso 1 1 calc R U . . .
C13B C 0.5590(6) 0.4681(6) 0.7005(5) 0.0147(10) Uani 1 1 d . . . . .
H13B H 0.529595 0.550130 0.718163 0.018 Uiso 1 1 calc R U . . .
C14B C 0.4642(6) 0.3644(6) 0.6331(5) 0.0155(11) Uani 1 1 d . . . . .
C15B C 0.3314(7) 0.3886(7) 0.5977(6) 0.0218(13) Uani 1 1 d . . . . .
H15B H 0.298872 0.469876 0.621743 0.026 Uiso 1 1 calc R U . . .
C16B C 0.2469(7) 0.2898(7) 0.5256(6) 0.0229(13) Uani 1 1 d . . . . .
H16B H 0.154082 0.302169 0.502674 0.028 Uiso 1 1 calc R U . . .
C17B C 0.3003(7) 0.1756(7) 0.4889(6) 0.0218(13) Uani 1 1 d . . . . .
H17B H 0.246546 0.108034 0.436646 0.026 Uiso 1 1 calc R U . . .
C18B C 0.4335(7) 0.1586(6) 0.5284(6) 0.0212(13) Uani 1 1 d . . . . .
H18B H 0.467885 0.077881 0.503286 0.025 Uiso 1 1 calc R U . . .
O1W O 0.6126(6) 1.1032(5) 0.2518(5) 0.0402(12) Uani 1 1 d . . . . .
H1WO H 0.568240 1.057857 0.284092 0.048 Uiso 1 1 calc R U . . .
C1W C 0.6447(8) 1.0333(7) 0.1301(7) 0.0426(18) Uani 1 1 d . . . . .
H1WA H 0.562916 0.981118 0.091513 0.064 Uiso 1 1 calc R U . . .
H1WB H 0.724019 0.981720 0.131480 0.064 Uiso 1 1 calc R U . . .
H1WC H 0.668934 1.089603 0.084535 0.064 Uiso 1 1 calc R U . . .
O2W O 0.3820(6) 0.7197(6) 0.7203(5) 0.0389(12) Uani 1 1 d . . . . .
H2WO H 0.425681 0.776807 0.703452 0.047 Uiso 1 1 calc R U . . .
C2W C 0.3310(7) 0.7648(7) 0.8393(6) 0.0357(14) Uani 1 1 d . . . . .
H2WA H 0.240473 0.801788 0.836917 0.054 Uiso 1 1 calc R U . . .
H2WB H 0.397942 0.826843 0.890135 0.054 Uiso 1 1 calc R U . . .
H2WC H 0.319446 0.696681 0.872878 0.054 Uiso 1 1 calc R 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'
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
O4A Gd1A O8A 160.20(15) . . ?
O4A Gd1A O7A 136.13(17) . . ?
O8A Gd1A O7A 51.23(15) . . ?
O4A Gd1A O5A 51.62(17) . . ?
O8A Gd1A O5A 135.48(16) . . ?
O7A Gd1A O5A 148.44(16) . . ?
O4A Gd1A N3A 124.60(15) . . ?
O8A Gd1A N3A 73.15(14) . . ?
O7A Gd1A N3A 75.37(14) . . ?
O5A Gd1A N3A 78.83(14) . . ?
O4A Gd1A O2A 68.32(16) . . ?
O8A Gd1A O2A 108.27(14) . . ?
O7A Gd1A O2A 69.97(14) . . ?
O5A Gd1A O2A 116.24(15) . . ?
N3A Gd1A O2A 130.41(13) . . ?
O4A Gd1A O1A 94.02(16) . . ?
O8A Gd1A O1A 70.74(14) . . ?
O7A Gd1A O1A 69.41(14) . . ?
O5A Gd1A O1A 140.08(14) . . ?
N3A Gd1A O1A 140.28(13) . . ?
O2A Gd1A O1A 51.11(14) . . ?
O4A Gd1A N2A 108.99(16) . . ?
O8A Gd1A N2A 68.53(14) . . ?
O7A Gd1A N2A 114.85(15) . . ?
O5A Gd1A N2A 68.44(16) . . ?
N3A Gd1A N2A 64.80(15) . . ?
O2A Gd1A N2A 163.90(13) . . ?
O1A Gd1A N2A 114.74(15) . . ?
O4A Gd1A N1A 72.37(17) . . ?
O8A Gd1A N1A 89.81(16) . . ?
O7A Gd1A N1A 129.71(16) . . ?
O5A Gd1A N1A 80.92(16) . . ?
N3A Gd1A N1A 128.04(16) . . ?
O2A Gd1A N1A 101.46(14) . . ?
O1A Gd1A N1A 67.98(15) . . ?
N2A Gd1A N1A 63.28(16) . . ?
O4A Gd1A N4A 82.33(17) . . ?
O8A Gd1A N4A 115.73(16) . . ?
O7A Gd1A N4A 72.06(15) . . ?
O5A Gd1A N4A 80.70(16) . . ?
N3A Gd1A N4A 64.77(16) . . ?
O2A Gd1A N4A 71.40(15) . . ?
O1A Gd1A N4A 118.39(17) . . ?
N2A Gd1A N4A 124.55(17) . . ?
N1A Gd1A N4A 154.46(16) . . ?
O4A Gd1A N6A 26.1(2) . . ?
O8A Gd1A N6A 154.30(18) . . ?
O7A Gd1A N6A 153.82(18) . . ?
O5A Gd1A N6A 25.90(19) . . ?
N3A Gd1A N6A 103.28(18) . . ?
O2A Gd1A N6A 93.49(18) . . ?
O1A Gd1A N6A 116.43(18) . . ?
N2A Gd1A N6A 86.74(18) . . ?
N1A Gd1A N6A 72.17(18) . . ?
N4A Gd1A N6A 83.63(18) . . ?
O4A Gd1A N7A 156.19(18) . . ?
O8A Gd1A N7A 25.68(17) . . ?
O7A Gd1A N7A 25.61(18) . . ?
O5A Gd1A N7A 151.38(18) . . ?
N3A Gd1A N7A 73.71(16) . . ?
O2A Gd1A N7A 88.26(17) . . ?
O1A Gd1A N7A 66.58(16) . . ?
N2A Gd1A N7A 92.26(17) . . ?
N1A Gd1A N7A 109.92(18) . . ?
N4A Gd1A N7A 94.60(17) . . ?
N6A Gd1A N7A 177.0(2) . . ?
N5A O1A Gd1A 96.6(4) . . ?
N5A O2A Gd1A 94.6(3) . . ?
N6A O4A Gd1A 96.8(4) . . ?
N6A O5A Gd1A 95.1(4) . . ?
N7A O7A Gd1A 96.3(4) . . ?
N7A O8A Gd1A 96.3(4) . . ?
C1A N1A C5A 116.4(6) . . ?
C1A N1A Gd1A 124.8(4) . . ?
C5A N1A Gd1A 118.6(4) . . ?
C6A N2A C7A 119.5(5) . . ?
C6A N2A Gd1A 121.6(4) . . ?
C7A N2A Gd1A 118.9(3) . . ?
C13A N3A C12A 120.3(5) . . ?
C13A N3A Gd1A 121.1(4) . . ?
C12A N3A Gd1A 118.5(3) . . ?
C17A N4A C14A 119.3(6) . . ?
C17A N4A Gd1A 124.5(4) . . ?
C14A N4A Gd1A 115.5(4) . . ?
O1A N5A O3A 124.8(5) . . ?
O1A N5A O2A 117.0(5) . . ?
O3A N5A O2A 117.7(5) . . ?
O1A N5A Gd1A 58.9(3) . . ?
O3A N5A Gd1A 176.3(4) . . ?
O2A N5A Gd1A 58.6(3) . . ?
O6A N6A O5A 122.1(8) . . ?
O6A N6A O4A 122.8(8) . . ?
O5A N6A O4A 115.1(6) . . ?
O6A N6A Gd1A 169.9(6) . . ?
O5A N6A Gd1A 59.0(3) . . ?
O4A N6A Gd1A 57.2(3) . . ?
O9A N7A O7A 122.3(7) . . ?
O9A N7A O8A 121.6(7) . . ?
O7A N7A O8A 116.0(6) . . ?
O9A N7A Gd1A 178.3(6) . . ?
O7A N7A Gd1A 58.1(3) . . ?
O8A N7A Gd1A 58.0(3) . . ?
N1A C1A C2A 124.0(6) . . ?
N1A C1A H1A 118.0 . . ?
C2A C1A H1A 118.0 . . ?
C1A C2A C3A 118.1(6) . . ?
C1A C2A H2A 120.9 . . ?
C3A C2A H2A 120.9 . . ?
C4A C3A C2A 119.4(6) . . ?
C4A C3A H3A 120.3 . . ?
C2A C3A H3A 120.3 . . ?
C3A C4A C5A 118.8(6) . . ?
C3A C4A H4A 120.6 . . ?
C5A C4A H4A 120.6 . . ?
N1A C5A C4A 123.2(6) . . ?
N1A C5A C6A 116.1(5) . . ?
C4A C5A C6A 120.5(6) . . ?
N2A C6A C5A 118.9(6) . . ?
N2A C6A H6A 120.6 . . ?
C5A C6A H6A 120.6 . . ?
N2A C7A C8A 115.0(4) . . ?
N2A C7A C12A 108.1(3) . . ?
C8A C7A C12A 111.1(4) . . ?
N2A C7A H7A 107.4 . . ?
C8A C7A H7A 107.4 . . ?
C12A C7A H7A 107.4 . . ?
C7A C8A C9A 110.7(5) . . ?
C7A C8A H8AA 109.5 . . ?
C9A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C9A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 108.1 . . ?
C10A C9A C8A 111.3(4) . . ?
C10A C9A H9AA 109.4 . . ?
C8A C9A H9AA 109.4 . . ?
C10A C9A H9AB 109.4 . . ?
C8A C9A H9AB 109.4 . . ?
H9AA C9A H9AB 108.0 . . ?
C11A C10A C9A 111.5(3) . . ?
C11A C10A H10C 109.3 . . ?
C9A C10A H10C 109.3 . . ?
C11A C10A H10D 109.3 . . ?
C9A C10A H10D 109.3 . . ?
H10C C10A H10D 108.0 . . ?
C10A C11A C12A 111.4(4) . . ?
C10A C11A H11C 109.4 . . ?
C12A C11A H11C 109.4 . . ?
C10A C11A H11D 109.4 . . ?
C12A C11A H11D 109.4 . . ?
H11C C11A H11D 108.0 . . ?
N3A C12A C11A 116.1(3) . . ?
N3A C12A C7A 107.0(3) . . ?
C11A C12A C7A 111.0(3) . . ?
N3A C12A H12A 107.5 . . ?
C11A C12A H12A 107.5 . . ?
C7A C12A H12A 107.5 . . ?
N3A C13A C14A 119.8(6) . . ?
N3A C13A H13A 120.1 . . ?
C14A C13A H13A 120.1 . . ?
N4A C14A C15A 122.0(6) . . ?
N4A C14A C13A 118.2(6) . . ?
C15A C14A C13A 119.8(6) . . ?
C18A C15A C14A 119.6(7) . . ?
C18A C15A H15A 120.2 . . ?
C14A C15A H15A 120.2 . . ?
C18A C16A C17A 118.6(7) . . ?
C18A C16A H16A 120.7 . . ?
C17A C16A H16A 120.7 . . ?
N4A C17A C16A 122.0(7) . . ?
N4A C17A H17A 119.0 . . ?
C16A C17A H17A 119.0 . . ?
C15A C18A C16A 118.5(6) . . ?
C15A C18A H18A 120.7 . . ?
C16A C18A H18A 120.7 . . ?
O8B Gd1B O4B 134.48(17) . . ?
O8B Gd1B O5B 149.23(16) . . ?
O4B Gd1B O5B 51.74(16) . . ?
O8B Gd1B N3B 80.85(15) . . ?
O4B Gd1B N3B 116.10(15) . . ?
O5B Gd1B N3B 72.63(14) . . ?
O8B Gd1B N2B 109.68(16) . . ?
O4B Gd1B N2B 115.73(15) . . ?
O5B Gd1B N2B 72.57(15) . . ?
N3B Gd1B N2B 64.23(15) . . ?
O8B Gd1B O7B 50.92(16) . . ?
O4B Gd1B O7B 162.29(16) . . ?
O5B Gd1B O7B 135.40(17) . . ?
N3B Gd1B O7B 80.31(16) . . ?
N2B Gd1B O7B 63.82(15) . . ?
O8B Gd1B O1B 69.19(16) . . ?
O4B Gd1B O1B 98.02(17) . . ?
O5B Gd1B O1B 140.60(15) . . ?
N3B Gd1B O1B 145.02(14) . . ?
N2B Gd1B O1B 108.82(16) . . ?
O7B Gd1B O1B 67.01(17) . . ?
O8B Gd1B O2B 72.75(16) . . ?
O4B Gd1B O2B 66.95(16) . . ?
O5B Gd1B O2B 117.82(16) . . ?
N3B Gd1B O2B 137.41(14) . . ?
N2B Gd1B O2B 156.65(14) . . ?
O7B Gd1B O2B 106.18(17) . . ?
O1B Gd1B O2B 49.24(17) . . ?
O8B Gd1B N4B 70.42(15) . . ?
O4B Gd1B N4B 79.24(17) . . ?
O5B Gd1B N4B 84.18(16) . . ?
N3B Gd1B N4B 65.01(16) . . ?
N2B Gd1B N4B 128.38(17) . . ?
O7B Gd1B N4B 115.58(17) . . ?
O1B Gd1B N4B 117.86(17) . . ?
O2B Gd1B N4B 74.80(16) . . ?
O8B Gd1B N1B 133.42(17) . . ?
O4B Gd1B N1B 72.58(17) . . ?
O5B Gd1B N1B 76.29(17) . . ?
N3B Gd1B N1B 125.84(17) . . ?
N2B Gd1B N1B 64.65(17) . . ?
O7B Gd1B N1B 92.67(17) . . ?
O1B Gd1B N1B 69.91(17) . . ?
O2B Gd1B N1B 96.30(16) . . ?
N4B Gd1B N1B 151.67(16) . . ?
O8B Gd1B N6B 152.21(19) . . ?
O4B Gd1B N6B 25.92(19) . . ?
O5B Gd1B N6B 26.01(19) . . ?
N3B Gd1B N6B 95.76(18) . . ?
N2B Gd1B N6B 93.09(18) . . ?
O7B Gd1B N6B 156.06(18) . . ?
O1B Gd1B N6B 119.16(19) . . ?
O2B Gd1B N6B 92.75(19) . . ?
N4B Gd1B N6B 83.08(19) . . ?
N1B Gd1B N6B 70.35(19) . . ?
O8B Gd1B N5B 67.43(17) . . ?
O4B Gd1B N5B 81.54(18) . . ?
O5B Gd1B N5B 132.97(17) . . ?
N3B Gd1B N5B 146.38(15) . . ?
N2B Gd1B N5B 136.29(17) . . ?
O7B Gd1B N5B 87.77(19) . . ?
O1B Gd1B N5B 27.63(19) . . ?
O2B Gd1B N5B 21.73(17) . . ?
N4B Gd1B N5B 93.01(18) . . ?
N1B Gd1B N5B 85.76(18) . . ?
N6B Gd1B N5B 107.0(2) . . ?
N5B O1B Gd1B 92.3(4) . . ?
N5B O2B Gd1B 99.1(5) . . ?
N6B O4B Gd1B 95.4(4) . . ?
N6B O5B Gd1B 94.8(4) . . ?
N7B O7B Gd1B 95.2(4) . . ?
N7B O8B Gd1B 98.2(4) . . ?
C5B N1B C1B 118.8(6) . . ?
C5B N1B Gd1B 117.5(4) . . ?
C1B N1B Gd1B 123.6(5) . . ?
C6B N2B C7B 121.3(5) . . ?
C6B N2B Gd1B 119.7(4) . . ?
C7B N2B Gd1B 118.9(3) . . ?
C13B N3B C12B 119.2(5) . . ?
C13B N3B Gd1B 119.5(4) . . ?
C12B N3B Gd1B 121.3(3) . . ?
C18B N4B C14B 116.0(6) . . ?
C18B N4B Gd1B 127.6(5) . . ?
C14B N4B Gd1B 115.4(4) . . ?
O2B N5B O3B 129.2(6) . . ?
O2B N5B O1B 118.7(6) . . ?
O3B N5B O1B 110.7(6) . . ?
O2B N5B Gd1B 59.2(4) . . ?
O3B N5B Gd1B 159.8(4) . . ?
O1B N5B Gd1B 60.0(3) . . ?
O6B N6B O4B 120.6(8) . . ?
O6B N6B O5B 122.2(7) . . ?
O4B N6B O5B 117.2(6) . . ?
O6B N6B Gd1B 170.2(7) . . ?
O4B N6B Gd1B 58.6(3) . . ?
O5B N6B Gd1B 59.2(3) . . ?
O9B N7B O8B 122.9(7) . . ?
O9B N7B O7B 121.7(7) . . ?
O8B N7B O7B 115.4(6) . . ?
O9B N7B Gd1B 175.5(6) . . ?
O8B N7B Gd1B 56.5(3) . . ?
O7B N7B Gd1B 59.1(4) . . ?
N1B C1B C2B 122.0(7) . . ?
N1B C1B H1B 119.0 . . ?
C2B C1B H1B 119.0 . . ?
C3B C2B C1B 119.5(6) . . ?
C3B C2B H2B 120.2 . . ?
C1B C2B H2B 120.2 . . ?
C2B C3B C4B 118.6(6) . . ?
C2B C3B H3B 120.7 . . ?
C4B C3B H3B 120.7 . . ?
C5B C4B C3B 118.3(6) . . ?
C5B C4B H4B 120.8 . . ?
C3B C4B H4B 120.8 . . ?
N1B C5B C4B 122.7(6) . . ?
N1B C5B C6B 117.8(5) . . ?
C4B C5B C6B 119.5(6) . . ?
N2B C6B C5B 120.3(6) . . ?
N2B C6B H6B 119.9 . . ?
C5B C6B H6B 119.9 . . ?
N2B C7B C12B 107.4(3) . . ?
N2B C7B C8B 116.1(4) . . ?
C12B C7B C8B 110.1(3) . . ?
N2B C7B H7B 107.6 . . ?
C12B C7B H7B 107.6 . . ?
C8B C7B H7B 107.6 . . ?
C9B C8B C7B 111.2(4) . . ?
C9B C8B H8BA 109.4 . . ?
C7B C8B H8BA 109.4 . . ?
C9B C8B H8BB 109.4 . . ?
C7B C8B H8BB 109.4 . . ?
H8BA C8B H8BB 108.0 . . ?
C10B C9B C8B 111.2(4) . . ?
C10B C9B H9BA 109.4 . . ?
C8B C9B H9BA 109.4 . . ?
C10B C9B H9BB 109.4 . . ?
C8B C9B H9BB 109.4 . . ?
H9BA C9B H9BB 108.0 . . ?
C9B C10B C11B 111.2(4) . . ?
C9B C10B H10A 109.4 . . ?
C11B C10B H10A 109.4 . . ?
C9B C10B H10B 109.4 . . ?
C11B C10B H10B 109.4 . . ?
H10A C10B H10B 108.0 . . ?
C12B C11B C10B 110.3(4) . . ?
C12B C11B H11A 109.6 . . ?
C10B C11B H11A 109.6 . . ?
C12B C11B H11B 109.6 . . ?
C10B C11B H11B 109.6 . . ?
H11A C11B H11B 108.1 . . ?
N3B C12B C11B 116.2(3) . . ?
N3B C12B C7B 108.8(3) . . ?
C11B C12B C7B 110.9(3) . . ?
N3B C12B H12B 106.8 . . ?
C11B C12B H12B 106.8 . . ?
C7B C12B H12B 106.8 . . ?
N3B C13B C14B 120.0(6) . . ?
N3B C13B H13B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
N4B C14B C15B 123.7(6) . . ?
N4B C14B C13B 117.0(5) . . ?
C15B C14B C13B 119.0(6) . . ?
C14B C15B C16B 118.2(7) . . ?
C14B C15B H15B 120.9 . . ?
C16B C15B H15B 120.9 . . ?
C17B C16B C15B 118.8(6) . . ?
C17B C16B H16B 120.6 . . ?
C15B C16B H16B 120.6 . . ?
C16B C17B C18B 119.6(7) . . ?
C16B C17B H17B 120.2 . . ?
C18B C17B H17B 120.2 . . ?
N4B C18B C17B 123.6(7) . . ?
N4B C18B H18B 118.2 . . ?
C17B C18B H18B 118.2 . . ?
C1W O1W H1WO 109.5 . . ?
O1W C1W H1WA 109.5 . . ?
O1W C1W H1WB 109.5 . . ?
H1WA C1W H1WB 109.5 . . ?
O1W C1W H1WC 109.5 . . ?
H1WA C1W H1WC 109.5 . . ?
H1WB C1W H1WC 109.5 . . ?
C2W O2W H2WO 109.5 . . ?
O2W C2W H2WA 109.5 . . ?
O2W C2W H2WB 109.5 . . ?
H2WA C2W H2WB 109.5 . . ?
O2W C2W H2WC 109.5 . . ?
H2WA C2W H2WC 109.5 . . ?
H2WB C2W H2WC 109.5 . . ?
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
Gd1A O4A 2.454(5) . ?
Gd1A O8A 2.479(5) . ?
Gd1A O7A 2.481(4) . ?
Gd1A O5A 2.496(5) . ?
Gd1A N3A 2.506(4) . ?
Gd1A O2A 2.525(4) . ?
Gd1A O1A 2.540(4) . ?
Gd1A N2A 2.562(5) . ?
Gd1A N1A 2.578(5) . ?
Gd1A N4A 2.604(6) . ?
Gd1A N6A 2.900(7) . ?
Gd1A N7A 2.904(6) . ?
O1A N5A 1.230(8) . ?
O2A N5A 1.331(7) . ?
O3A N5A 1.239(6) . ?
O4A N6A 1.283(9) . ?
O5A N6A 1.272(9) . ?
O6A N6A 1.214(9) . ?
O7A N7A 1.263(8) . ?
O8A N7A 1.266(8) . ?
O9A N7A 1.231(9) . ?
N1A C1A 1.352(8) . ?
N1A C5A 1.371(8) . ?
N2A C6A 1.266(8) . ?
N2A C7A 1.492(6) . ?
N3A C13A 1.274(8) . ?
N3A C12A 1.477(5) . ?
N4A C17A 1.313(9) . ?
N4A C14A 1.352(9) . ?
C1A C2A 1.387(9) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.398(10) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.383(9) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.386(8) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.479(8) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.530(7) . ?
C7A C12A 1.540(4) . ?
C7A H7A 1.0000 . ?
C8A C9A 1.535(8) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A C10A 1.524(5) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A C11A 1.508(7) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C11A C12A 1.539(6) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A H12A 1.0000 . ?
C13A C14A 1.463(10) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.392(9) . ?
C15A C18A 1.369(11) . ?
C15A H15A 0.9500 . ?
C16A C18A 1.400(11) . ?
C16A C17A 1.414(9) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
Gd1B O8B 2.474(5) . ?
Gd1B O4B 2.478(5) . ?
Gd1B O5B 2.490(4) . ?
Gd1B N3B 2.512(5) . ?
Gd1B N2B 2.523(5) . ?
Gd1B O7B 2.532(5) . ?
Gd1B O1B 2.543(5) . ?
Gd1B O2B 2.551(4) . ?
Gd1B N4B 2.574(5) . ?
Gd1B N1B 2.577(5) . ?
Gd1B N6B 2.889(7) . ?
Gd1B N5B 2.933(6) . ?
O1B N5B 1.362(9) . ?
O2B N5B 1.100(8) . ?
O3B N5B 1.277(7) . ?
O4B N6B 1.269(9) . ?
O5B N6B 1.271(9) . ?
O6B N6B 1.219(9) . ?
O7B N7B 1.277(8) . ?
O8B N7B 1.271(9) . ?
O9B N7B 1.211(9) . ?
N1B C5B 1.326(9) . ?
N1B C1B 1.330(9) . ?
N2B C6B 1.284(7) . ?
N2B C7B 1.464(6) . ?
N3B C13B 1.280(8) . ?
N3B C12B 1.483(6) . ?
N4B C18B 1.353(8) . ?
N4B C14B 1.358(8) . ?
C1B C2B 1.401(9) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.359(11) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.399(9) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.392(8) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.459(8) . ?
C6B H6B 0.9500 . ?
C7B C12B 1.527(5) . ?
C7B C8B 1.529(7) . ?
C7B H7B 1.0000 . ?
C8B C9B 1.525(7) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C9B C10B 1.511(6) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B C11B 1.538(7) . ?
C10B H10A 0.9900 . ?
C10B H10B 0.9900 . ?
C11B C12B 1.518(6) . ?
C11B H11A 0.9900 . ?
C11B H11B 0.9900 . ?
C12B H12B 1.0000 . ?
C13B C14B 1.474(9) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.391(9) . ?
C15B C16B 1.401(10) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.363(11) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.388(10) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
O1W C1W 1.439(9) . ?
O1W H1WO 0.8400 . ?
C1W H1WA 0.9800 . ?
C1W H1WB 0.9800 . ?
C1W H1WC 0.9800 . ?
O2W C2W 1.423(8) . ?
O2W H2WO 0.8400 . ?
C2W H2WA 0.9800 . ?
C2W H2WB 0.9800 . ?
C2W H2WC 0.9800 . ?
