#------------------------------------------------------------------------------
#$Date: 2020-07-22 08:03:52 +0300 (Wed, 22 Jul 2020) $
#$Revision: 254468 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/21/2022194.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022194
loop_
_publ_author_name
'Yang, Dong-Dong'
'Lu, Li-Ping'
'Zhu, Miao-Li'
_publ_section_title
;
 A new family of lanthanide coordination polymers based on
 3,3'-[(5-carboxylato-1,3-phenylene)bis(oxy)]dibenzoate: synthesis,
 crystal structures and magnetic and luminescence properties
;
_journal_coeditor_code           UK3197
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620009547
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Gd (C21 H11 O8) (C3 H7 N O)2]'
_chemical_formula_moiety         'C27 H25 Gd N2 O10'
_chemical_formula_sum            'C27 H25 Gd N2 O10'
_chemical_formula_weight         694.74
_chemical_name_systematic
Poly[{μ₅-3,3-[(5-carboxylato-1,3-phenylene)bis(oxy)]dibenzoato-κ⁶O¹:O^1'^:O³,O^3'^:O⁵:O^5'^}bis(N,N-dimethylformamide-κO)gadolinium(III)]
_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   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                100.12(3)
_cell_angle_beta                 103.89(3)
_cell_angle_gamma                101.79(3)
_cell_formula_units_Z            2
_cell_length_a                   10.722(2)
_cell_length_b                   10.870(2)
_cell_length_c                   12.949(3)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      3.37
_cell_volume                     1393.5(6)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick 2008)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16278
_diffrn_reflns_theta_full        25.069
_diffrn_reflns_theta_max         25.069
_diffrn_reflns_theta_min         2.886
_exptl_absorpt_coefficient_mu    2.439
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_description       block
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_refine_diff_density_max         1.680
_refine_diff_density_min         -1.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         4926
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0366
_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)+(0.0167P)²+3.5767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                4161
_reflns_number_total             4926
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            uk3197sup1.cif
_cod_data_source_block           CP6-Gd
_cod_original_cell_volume        1393.4(5)
_cod_database_code               2022194
_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_min   0.548
_shelx_estimated_absorpt_t_max   0.628
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O2 0.9156(4) 0.1399(4) -0.0363(3) 0.0464(11) Uani d 1 . .
C C1 0.8615(5) 0.1659(5) 0.0370(5) 0.0329(13) Uani d 1 . .
O O1 0.8406(4) 0.0952(4) 0.1016(3) 0.0422(10) Uani d 1 . .
Gd Gd1 -0.04006(2) -0.05972(3) 0.14329(2) 0.02386(9) Uani d 1 . .
C C2 0.8178(5) 0.2887(5) 0.0493(4) 0.0253(11) Uani d 1 . .
C C3 0.7513(5) 0.3187(5) 0.1266(4) 0.0259(11) Uani d 1 . .
H H3 0.731467 0.261552 0.169533 0.031 Uiso calc 1 . .
C C4 0.7149(4) 0.4339(5) 0.1390(4) 0.0248(11) Uani d 1 . .
C C5 0.7439(5) 0.5208(5) 0.0763(4) 0.0319(12) Uani d 1 . .
H H5 0.718927 0.598141 0.085280 0.038 Uiso calc 1 . .
C C6 0.8104(6) 0.4905(5) 0.0005(5) 0.0396(14) Uani d 1 . .
H H6 0.830861 0.548432 -0.041704 0.048 Uiso calc 1 . .
C C7 0.8470(5) 0.3757(5) -0.0136(5) 0.0365(13) Uani d 1 . .
H H7 0.891340 0.356373 -0.065465 0.044 Uiso calc 1 . .
C C8 0.5653(5) 0.3843(5) 0.2448(4) 0.0264(11) Uani d 1 . .
C C9 0.4437(5) 0.3231(5) 0.1692(4) 0.0289(12) Uani d 1 . .
H H9 0.425917 0.334475 0.098089 0.035 Uiso calc 1 . .
C C10 0.3482(5) 0.2439(5) 0.2018(4) 0.0257(11) Uani d 1 . .
C C11 0.2140(5) 0.1769(5) 0.1229(4) 0.0283(12) Uani d 1 . .
C C12 0.3747(5) 0.2284(5) 0.3081(4) 0.0291(12) Uani d 1 . .
H H12 0.310031 0.177083 0.330087 0.035 Uiso calc 1 . .
C C13 0.4985(5) 0.2901(5) 0.3813(4) 0.0321(13) Uani d 1 . .
C C14 0.5952(5) 0.3678(5) 0.3507(4) 0.0301(12) Uani d 1 . .
H H14 0.678477 0.408137 0.399985 0.036 Uiso calc 1 . .
C C15 0.6381(5) 0.3259(6) 0.5650(5) 0.0404(14) Uani d 1 . .
C C16 0.6811(6) 0.4566(6) 0.6061(5) 0.0475(16) Uani d 1 . .
H H16 0.630266 0.510608 0.580358 0.057 Uiso calc 1 . .
C C17 0.8017(6) 0.5079(6) 0.6866(5) 0.0455(15) Uani d 1 . .
H H17 0.832468 0.596882 0.714731 0.055 Uiso calc 1 . .
C C18 0.8764(6) 0.4269(6) 0.7252(4) 0.0384(14) Uani d 1 . .
H H18 0.958659 0.461608 0.777365 0.046 Uiso calc 1 . .
C C19 0.8287(5) 0.2947(5) 0.6861(4) 0.0309(12) Uani d 1 . .
C C20 0.7086(5) 0.2427(6) 0.6041(4) 0.0359(13) Uani d 1 . .
H H20 0.676712 0.153774 0.576258 0.043 Uiso calc 1 . .
C C21 0.9030(5) 0.2053(6) 0.7327(4) 0.0340(13) Uani d 1 . .
O O10 -0.0297(5) 0.0688(5) 0.3199(4) 0.0684(14) Uani d 1 . .
C C25 0.0515(9) 0.1211(9) 0.4021(8) 0.096(3) Uani d 1 . .
H H25 0.119582 0.079888 0.416437 0.115 Uiso calc 1 . .
N N2 0.0689(8) 0.2194(7) 0.4755(5) 0.088(2) Uani d 1 . .
C C26 -0.0214(16) 0.3033(13) 0.4535(12) 0.175(6) Uani d 1 . .
H H26A -0.050980 0.296448 0.376087 0.263 Uiso calc 1 . .
H H26B 0.024671 0.391333 0.490383 0.263 Uiso calc 1 . .
H H26C -0.096820 0.276680 0.479573 0.263 Uiso calc 1 . .
C C27 0.1731(12) 0.2692(13) 0.5736(8) 0.162(6) Uani d 1 . .
H H27A 0.234956 0.216458 0.576706 0.244 Uiso calc 1 . .
H H27B 0.137379 0.268961 0.634817 0.244 Uiso calc 1 . .
H H27C 0.217855 0.356171 0.576022 0.244 Uiso calc 1 . .
O O9 -0.2493(4) -0.1390(4) 0.1823(3) 0.0448(10) Uani d 1 . .
C C22 -0.3356(6) -0.0828(7) 0.1883(6) 0.0557(18) Uani d 1 . .
H H22 -0.316042 0.003335 0.184426 0.067 Uiso calc 1 . .
C C23 -0.4942(8) -0.2670(8) 0.1950(9) 0.101(3) Uani d 1 . .
H H23A -0.499718 -0.316525 0.124242 0.152 Uiso calc 1 . .
H H23B -0.580011 -0.285702 0.207667 0.152 Uiso calc 1 . .
H H23C -0.431324 -0.289203 0.250335 0.152 Uiso calc 1 . .
C C24 -0.5492(8) -0.0560(9) 0.2027(11) 0.125(4) Uani d 1 . .
H H24A -0.530692 -0.004765 0.275669 0.188 Uiso calc 1 . .
H H24B -0.636179 -0.114358 0.181744 0.188 Uiso calc 1 . .
H H24C -0.545854 -0.000317 0.153010 0.188 Uiso calc 1 . .
N N1 -0.4511(5) -0.1293(5) 0.1994(5) 0.0579(15) Uani d 1 . .
O O3 0.6597(3) 0.4746(3) 0.2209(3) 0.0355(9) Uani d 1 . .
O O4 0.1273(3) 0.1228(3) 0.1611(3) 0.0383(9) Uani d 1 . .
O O5 0.1992(4) 0.1788(4) 0.0242(3) 0.0404(10) Uani d 1 . .
O O6 0.5150(4) 0.2684(5) 0.4856(3) 0.0542(12) Uani d 1 . .
O O7 0.8446(4) 0.0884(4) 0.7178(3) 0.0452(10) Uani d 1 . .
O O8 1.0219(3) 0.2515(4) 0.7906(3) 0.0422(10) Uani d 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 O2 Gd1 . 2_655 165.1(4) ?
O2 C1 O1 . . 124.1(5) ?
O2 C1 C2 . . 118.3(5) ?
O1 C1 C2 . . 117.6(5) ?
C1 O1 Gd1 . 1_655 124.1(3) ?
O4 Gd1 O2 . 2_655 77.51(15) ?
O4 Gd1 O5 . 2 124.59(14) ?
O2 Gd1 O5 2_655 2 75.44(14) ?
O4 Gd1 O1 . 1_455 76.96(13) ?
O2 Gd1 O1 2_655 1_455 123.43(14) ?
O5 Gd1 O1 2 1_455 79.21(14) ?
O4 Gd1 O8 . 2_656 128.58(12) ?
O2 Gd1 O8 2_655 2_656 80.69(14) ?
O5 Gd1 O8 2 2_656 93.11(13) ?
O1 Gd1 O8 1_455 2_656 150.69(13) ?
O4 Gd1 O10 . . 78.79(16) ?
O2 Gd1 O10 2_655 . 144.76(15) ?
O5 Gd1 O10 2 . 139.80(15) ?
O1 Gd1 O10 1_455 . 75.17(16) ?
O8 Gd1 O10 2_656 . 94.35(17) ?
O4 Gd1 O9 . . 144.87(14) ?
O2 Gd1 O9 2_655 . 137.10(15) ?
O5 Gd1 O9 2 . 72.07(14) ?
O1 Gd1 O9 1_455 . 76.76(13) ?
O8 Gd1 O9 2_656 . 73.97(13) ?
O10 Gd1 O9 . . 72.25(16) ?
O4 Gd1 O7 . 2_656 77.02(13) ?
O2 Gd1 O7 2_655 2_656 76.68(14) ?
O5 Gd1 O7 2 2_656 138.85(13) ?
O1 Gd1 O7 1_455 2_656 141.90(14) ?
O8 Gd1 O7 2_656 2_656 52.74(12) ?
O10 Gd1 O7 . 2_656 72.84(16) ?
O9 Gd1 O7 . 2_656 111.76(13) ?
O4 Gd1 C21 . 2_656 102.48(15) ?
O2 Gd1 C21 2_655 2_656 75.48(15) ?
O5 Gd1 C21 2 2_656 115.87(15) ?
O1 Gd1 C21 1_455 2_656 159.61(15) ?
O8 Gd1 C21 2_656 2_656 26.43(14) ?
O10 Gd1 C21 . 2_656 84.68(17) ?
O9 Gd1 C21 . 2_656 94.31(14) ?
O7 Gd1 C21 2_656 2_656 26.44(13) ?
C7 C2 C3 . . 119.4(5) ?
C7 C2 C1 . . 120.3(5) ?
C3 C2 C1 . . 120.3(5) ?
C4 C3 C2 . . 119.5(5) ?
C4 C3 H3 . . 120.2 ?
C2 C3 H3 . . 120.2 ?
C3 C4 O3 . . 122.2(5) ?
C3 C4 C5 . . 121.2(5) ?
O3 C4 C5 . . 116.3(4) ?
C6 C5 C4 . . 118.8(5) ?
C6 C5 H5 . . 120.6 ?
C4 C5 H5 . . 120.6 ?
C5 C6 C7 . . 120.9(5) ?
C5 C6 H6 . . 119.5 ?
C7 C6 H6 . . 119.5 ?
C6 C7 C2 . . 120.1(5) ?
C6 C7 H7 . . 119.9 ?
C2 C7 H7 . . 119.9 ?
C9 C8 C14 . . 122.0(5) ?
C9 C8 O3 . . 121.3(5) ?
C14 C8 O3 . . 116.5(4) ?
C8 C9 C10 . . 118.5(5) ?
C8 C9 H9 . . 120.7 ?
C10 C9 H9 . . 120.7 ?
C12 C10 C9 . . 120.6(5) ?
C12 C10 C11 . . 119.0(5) ?
C9 C10 C11 . . 120.4(5) ?
O4 C11 O5 . . 125.7(5) ?
O4 C11 C10 . . 117.1(5) ?
O5 C11 C10 . . 117.2(5) ?
C10 C12 C13 . . 119.2(5) ?
C10 C12 H12 . . 120.4 ?
C13 C12 H12 . . 120.4 ?
C14 C13 C12 . . 121.3(5) ?
C14 C13 O6 . . 123.9(5) ?
C12 C13 O6 . . 114.8(5) ?
C13 C14 C8 . . 118.4(5) ?
C13 C14 H14 . . 120.8 ?
C8 C14 H14 . . 120.8 ?
C16 C15 C20 . . 121.9(5) ?
C16 C15 O6 . . 121.6(5) ?
C20 C15 O6 . . 116.4(5) ?
C15 C16 C17 . . 119.1(5) ?
C15 C16 H16 . . 120.4 ?
C17 C16 H16 . . 120.4 ?
C18 C17 C16 . . 120.1(6) ?
C18 C17 H17 . . 119.9 ?
C16 C17 H17 . . 119.9 ?
C19 C18 C17 . . 119.9(5) ?
C19 C18 H18 . . 120.0 ?
C17 C18 H18 . . 120.0 ?
C18 C19 C20 . . 120.1(5) ?
C18 C19 C21 . . 120.7(5) ?
C20 C19 C21 . . 119.1(5) ?
C15 C20 C19 . . 118.6(5) ?
C15 C20 H20 . . 120.7 ?
C19 C20 H20 . . 120.7 ?
O7 C21 O8 . . 121.7(5) ?
O7 C21 C19 . . 119.7(5) ?
O8 C21 C19 . . 118.5(5) ?
O7 C21 Gd1 . 2_656 63.6(3) ?
O8 C21 Gd1 . 2_656 58.5(3) ?
C19 C21 Gd1 . 2_656 169.8(4) ?
C25 O10 Gd1 . . 137.1(6) ?
O10 C25 N2 . . 135.1(11) ?
O10 C25 H25 . . 112.4 ?
N2 C25 H25 . . 112.4 ?
C25 N2 C27 . . 128.3(11) ?
C25 N2 C26 . . 117.0(10) ?
C27 N2 C26 . . 114.4(10) ?
N2 C26 H26A . . 109.5 ?
N2 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
N2 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
N2 C27 H27A . . 109.5 ?
N2 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
N2 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C22 O9 Gd1 . . 127.7(4) ?
O9 C22 N1 . . 127.4(6) ?
O9 C22 H22 . . 116.3 ?
N1 C22 H22 . . 116.3 ?
N1 C23 H23A . . 109.5 ?
N1 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
N1 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
N1 C24 H24A . . 109.5 ?
N1 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
N1 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C22 N1 C24 . . 123.5(7) ?
C22 N1 C23 . . 119.5(6) ?
C24 N1 C23 . . 116.5(6) ?
C4 O3 C8 . . 118.8(4) ?
C11 O4 Gd1 . . 147.4(4) ?
C11 O5 Gd1 . 2 134.7(3) ?
C13 O6 C15 . . 118.8(4) ?
C21 O7 Gd1 . 2_656 90.0(3) ?
C21 O8 Gd1 . 2_656 95.0(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O2 C1 . 1.247(6) ?
O2 Gd1 2_655 2.323(4) ?
C1 O1 . 1.259(6) ?
C1 C2 . 1.497(7) ?
O1 Gd1 1_655 2.373(3) ?
Gd1 O4 . 2.323(4) ?
Gd1 O5 2 2.371(4) ?
Gd1 O8 2_656 2.414(4) ?
Gd1 O10 . 2.426(5) ?
Gd1 O9 . 2.437(4) ?
Gd1 O7 2_656 2.526(4) ?
Gd1 C21 2_656 2.819(5) ?
C2 C7 . 1.389(7) ?
C2 C3 . 1.392(7) ?
C3 C4 . 1.380(7) ?
C3 H3 . 0.9300 ?
C4 O3 . 1.384(6) ?
C4 C5 . 1.384(7) ?
C5 C6 . 1.378(7) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.379(7) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 C9 . 1.380(7) ?
C8 C14 . 1.383(7) ?
C8 O3 . 1.391(6) ?
C9 C10 . 1.394(7) ?
C9 H9 . 0.9300 ?
C10 C12 . 1.384(7) ?
C10 C11 . 1.500(7) ?
C11 O4 . 1.246(6) ?
C11 O5 . 1.255(6) ?
C12 C13 . 1.386(7) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.380(7) ?
C13 O6 . 1.388(6) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.365(8) ?
C15 C20 . 1.379(7) ?
C15 O6 . 1.406(7) ?
C16 C17 . 1.387(8) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.384(7) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.379(8) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.393(7) ?
C19 C21 . 1.495(7) ?
C20 H20 . 0.9300 ?
C21 O7 . 1.255(6) ?
C21 O8 . 1.260(6) ?
O10 C25 . 1.164(9) ?
C25 N2 . 1.248(10) ?
C25 H25 . 0.9300 ?
N2 C27 . 1.409(11) ?
N2 C26 . 1.473(13) ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
O9 C22 . 1.219(7) ?
C22 N1 . 1.290(7) ?
C22 H22 . 0.9300 ?
C23 N1 . 1.460(9) ?
C23 H23A . 0.9600 ?
C23 H23B . 0.9600 ?
C23 H23C . 0.9600 ?
C24 N1 . 1.448(8) ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Gd1 O2 C1 O1 2_655 . . . -24.2(19) ?
Gd1 O2 C1 C2 2_655 . . . 156.0(13) ?
O2 C1 O1 Gd1 . . . 1_655 22.3(7) ?
C2 C1 O1 Gd1 . . . 1_655 -157.8(3) ?
O2 C1 C2 C7 . . . . -5.1(7) ?
O1 C1 C2 C7 . . . . 175.0(5) ?
O2 C1 C2 C3 . . . . 176.9(5) ?
O1 C1 C2 C3 . . . . -2.9(7) ?
C7 C2 C3 C4 . . . . 0.3(7) ?
C1 C2 C3 C4 . . . . 178.3(4) ?
C2 C3 C4 O3 . . . . -173.9(4) ?
C2 C3 C4 C5 . . . . -0.3(7) ?
C3 C4 C5 C6 . . . . 0.0(8) ?
O3 C4 C5 C6 . . . . 173.9(5) ?
C4 C5 C6 C7 . . . . 0.4(8) ?
C5 C6 C7 C2 . . . . -0.4(9) ?
C3 C2 C7 C6 . . . . 0.1(8) ?
C1 C2 C7 C6 . . . . -177.9(5) ?
C14 C8 C9 C10 . . . . 0.9(7) ?
O3 C8 C9 C10 . . . . -173.4(4) ?
C8 C9 C10 C12 . . . . 0.7(7) ?
C8 C9 C10 C11 . . . . 179.2(4) ?
C12 C10 C11 O4 . . . . 8.4(7) ?
C9 C10 C11 O4 . . . . -170.1(5) ?
C12 C10 C11 O5 . . . . -170.7(5) ?
C9 C10 C11 O5 . . . . 10.8(7) ?
C9 C10 C12 C13 . . . . -1.5(7) ?
C11 C10 C12 C13 . . . . -180.0(4) ?
C10 C12 C13 C14 . . . . 0.8(8) ?
C10 C12 C13 O6 . . . . 180.0(5) ?
C12 C13 C14 C8 . . . . 0.8(8) ?
O6 C13 C14 C8 . . . . -178.4(5) ?
C9 C8 C14 C13 . . . . -1.6(8) ?
O3 C8 C14 C13 . . . . 172.9(4) ?
C20 C15 C16 C17 . . . . 2.4(9) ?
O6 C15 C16 C17 . . . . 178.2(5) ?
C15 C16 C17 C18 . . . . -0.6(9) ?
C16 C17 C18 C19 . . . . -2.2(9) ?
C17 C18 C19 C20 . . . . 3.1(9) ?
C17 C18 C19 C21 . . . . -175.4(5) ?
C16 C15 C20 C19 . . . . -1.5(9) ?
O6 C15 C20 C19 . . . . -177.4(5) ?
C18 C19 C20 C15 . . . . -1.3(8) ?
C21 C19 C20 C15 . . . . 177.2(5) ?
C18 C19 C21 O7 . . . . 161.8(5) ?
C20 C19 C21 O7 . . . . -16.7(8) ?
C18 C19 C21 O8 . . . . -15.0(8) ?
C20 C19 C21 O8 . . . . 166.5(5) ?
C18 C19 C21 Gd1 . . . 2_656 55(2) ?
C20 C19 C21 Gd1 . . . 2_656 -123(2) ?
Gd1 O10 C25 N2 . . . . 149.1(8) ?
O10 C25 N2 C27 . . . . 178.1(11) ?
O10 C25 N2 C26 . . . . -9.1(17) ?
Gd1 O9 C22 N1 . . . . 173.3(5) ?
O9 C22 N1 C24 . . . . -178.2(8) ?
O9 C22 N1 C23 . . . . -6.1(12) ?
C3 C4 O3 C8 . . . . -41.3(6) ?
C5 C4 O3 C8 . . . . 144.8(5) ?
C9 C8 O3 C4 . . . . -64.8(6) ?
C14 C8 O3 C4 . . . . 120.6(5) ?
O5 C11 O4 Gd1 . . . . 44.5(9) ?
C10 C11 O4 Gd1 . . . . -134.6(5) ?
O4 C11 O5 Gd1 . . . 2 -15.5(8) ?
C10 C11 O5 Gd1 . . . 2 163.6(3) ?
C14 C13 O6 C15 . . . . -1.5(8) ?
C12 C13 O6 C15 . . . . 179.2(5) ?
C16 C15 O6 C13 . . . . 68.0(8) ?
C20 C15 O6 C13 . . . . -116.0(6) ?
O8 C21 O7 Gd1 . . . 2_656 7.6(6) ?
C19 C21 O7 Gd1 . . . 2_656 -169.1(5) ?
O7 C21 O8 Gd1 . . . 2_656 -8.0(6) ?
C19 C21 O8 Gd1 . . . 2_656 168.7(4) ?

_cod_database_fobs_code 2022194
