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#$Date: 2021-07-08 12:30:20 +0300 (Thu, 08 Jul 2021) $
#$Revision: 267393 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/40/1564058.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_1564058
loop_
_publ_author_name
'Hu, Peng'
'Wu, Yan-Ni'
'Zhao, Yan-Hua'
'Cao, Jiang-Fei'
'Lai, Jia-Long'
'Ma, Dan-Yu'
'Zhu, Li-Li'
'Xiao, Feng-Ping'
_publ_section_title
;
 Structure changes from radical-3d ring dimer to radical-3d-4f 1D chain
 with different magnetic properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119867
_journal_paper_doi               10.1016/j.ica.2020.119867
_journal_volume                  512
_journal_year                    2020
_chemical_formula_sum            'C28 H21 F18 Gd N3 O9'
_chemical_formula_weight         1042.73
_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   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 95.72(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.552(3)
_cell_length_b                   18.502(4)
_cell_length_c                   16.782(3)
_cell_measurement_reflns_used    11147
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.40
_cell_volume                     3878.0(14)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27801
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.014
_diffrn_reflns_theta_min         1.643
_exptl_absorpt_coefficient_mu    1.848
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         6789
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0356
_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)+(0.1000P)²+2.1000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1277
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5894
_reflns_number_total             6789
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            gd.cif
_cod_data_source_block           gd
_cod_original_cell_volume        3878.1(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1564058
_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.
;
_shelxl_version_number           2014-3
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 0.98458(2) 0.05164(2) 0.69142(2) 0.04167(11) Uani 1 1 d D . . . .
O7 O 0.80828(13) 0.05006(18) 0.7253(2) 0.0638(9) Uani 1 1 d D . . . .
N1 N 0.8880(3) -0.02379(18) 0.57470(15) 0.0489(8) Uani 1 1 d D . . . .
N2 N 0.9765(3) 0.19231(18) 0.56544(19) 0.0441(7) Uani 1 1 d . . . . .
O2 O 0.9326(2) 0.13293(15) 0.58850(18) 0.0509(7) Uani 1 1 d . . . . .
C24 C 1.0640(3) 0.0797(2) 0.4560(2) 0.0462(9) Uani 1 1 d . . . . .
H24 H 0.9898 0.0829 0.4487 0.055 Uiso 1 1 calc R U . . .
O1BA O 0.6136(3) -0.0535(2) 0.5105(3) 0.0782(12) Uani 1 1 d . . . . .
C23 C 1.1217(3) 0.1333(2) 0.4986(2) 0.0417(8) Uani 1 1 d . . . . .
C8 C 1.2812(4) 0.0471(2) 0.7026(3) 0.0567(12) Uani 1 1 d . . . . .
H8 H 1.3534 0.0416 0.7202 0.068 Uiso 1 1 calc R U . . .
O4 O 1.1352(2) 0.12812(15) 0.69321(17) 0.0512(7) Uani 1 1 d . . . . .
O6 O 1.0824(4) 0.0307(2) 0.8157(2) 0.0749(10) Uani 1 1 d . . . . .
C22 C 1.0639(3) 0.1952(2) 0.5274(2) 0.0426(8) Uani 1 1 d . . . . .
O3 O 1.1265(2) -0.01318(17) 0.64434(18) 0.0542(7) Uani 1 1 d . . . . .
O5 O 0.9548(3) -0.0676(2) 0.7323(2) 0.0715(10) Uani 1 1 d . . . . .
N3 N 1.0868(3) 0.26560(19) 0.5153(2) 0.0550(9) Uani 1 1 d . . . . .
C28 C 0.7829(4) -0.0180(2) 0.5611(3) 0.0540(10) Uani 1 1 d . . . . .
H28 H 0.7499 0.0224 0.5807 0.065 Uiso 1 1 calc R U . . .
C17 C 1.0169(4) 0.3158(2) 0.5581(3) 0.0589(11) Uani 1 1 d . . . . .
O8 O 0.9588(3) 0.14991(14) 0.7775(2) 0.0722(10) Uani 1 1 d D . . . .
C25 C 1.2335(3) 0.1295(2) 0.5107(2) 0.0468(9) Uani 1 1 d . . . . .
H25 H 1.2741 0.1657 0.5375 0.056 Uiso 1 1 calc R U . . .
C7 C 1.2309(4) 0.1132(2) 0.7125(3) 0.0534(10) Uani 1 1 d . . . . .
F15 F 1.2682(4) -0.0989(2) 0.5749(2) 0.1243(16) Uani 1 1 d . . . . .
C12 C 0.7610(4) 0.0760(3) 0.7797(3) 0.0640(12) Uani 1 1 d . . . . .
C9 C 1.2248(3) -0.0106(2) 0.6667(2) 0.0493(9) Uani 1 1 d . . . . .
C20 C 0.9222(4) 0.2648(2) 0.5677(3) 0.0593(11) Uani 1 1 d . . . . .
C2 C 1.0976(5) -0.0202(4) 0.8646(3) 0.0790(16) Uani 1 1 d . . . . .
C18 C 0.9908(6) 0.3829(3) 0.5084(4) 0.0874(17) Uani 1 1 d . . . . .
H18A H 1.0551 0.4103 0.5045 0.131 Uiso 1 1 calc R U . . .
H18B H 0.9402 0.4119 0.5334 0.131 Uiso 1 1 calc R U . . .
H18C H 0.9607 0.3692 0.4558 0.131 Uiso 1 1 calc R U . . .
C4 C 0.9827(5) -0.1061(3) 0.7912(4) 0.0731(14) Uani 1 1 d . . . . .
C14 C 0.8939(4) 0.1631(3) 0.8266(3) 0.0658(12) Uani 1 1 d . . . . .
C26 C 0.5419(4) -0.1022(3) 0.4665(4) 0.0771(15) Uani 1 1 d . . . . .
H26A H 0.5596 -0.1051 0.4122 0.116 Uiso 1 1 calc R U . . .
H26B H 0.4698 -0.0850 0.4669 0.116 Uiso 1 1 calc R U . . .
H26C H 0.5481 -0.1492 0.4906 0.116 Uiso 1 1 calc R U . . .
C6 C 1.2982(5) 0.1762(3) 0.7462(4) 0.0823(16) Uani 1 1 d . . . . .
C27 C 0.7200(3) -0.0691(2) 0.5193(3) 0.0505(9) Uani 1 1 d . . . . .
C3 C 1.0511(7) -0.0883(4) 0.8572(4) 0.098(2) Uani 1 1 d . . . . .
H3 H 1.0665 -0.1222 0.8976 0.118 Uiso 1 1 calc R U . . .
O1 O 1.1682(3) 0.2883(2) 0.4823(3) 0.0887(13) Uani 1 1 d . . . . .
F16 F 1.3921(3) 0.1587(2) 0.7781(4) 0.150(2) Uani 1 1 d . . . . .
F4 F 0.5955(5) 0.0396(6) 0.7212(4) 0.219(5) Uani 1 1 d . . . . .
C13 C 0.7966(4) 0.1303(3) 0.8327(3) 0.0748(15) Uani 1 1 d . . . . .
H13 H 0.7547 0.1445 0.8726 0.090 Uiso 1 1 calc R U . . .
F14 F 1.3877(3) -0.0752(3) 0.6675(4) 0.154(2) Uani 1 1 d . . . . .
C11 C 0.6529(6) 0.0423(6) 0.7872(5) 0.106(3) Uani 1 1 d . . . . .
C10 C 1.2857(4) -0.0792(3) 0.6495(3) 0.0670(13) Uani 1 1 d . . . . .
F17 F 1.2520(4) 0.2101(3) 0.8016(3) 0.148(2) Uani 1 1 d . . . . .
F18 F 1.3057(4) 0.2257(2) 0.6911(3) 0.1337(18) Uani 1 1 d . . . . .
F13 F 1.2539(5) -0.1333(2) 0.6910(3) 0.143(2) Uani 1 1 d . . . . .
F5 F 0.5987(5) 0.0687(5) 0.8387(5) 0.201(4) Uani 1 1 d . . . . .
C1 C 1.1701(9) -0.0015(5) 0.9390(4) 0.116(3) Uani 1 1 d . . . . .
F10 F 1.1895(10) -0.0526(4) 0.9879(5) 0.262(6) Uani 1 1 d . . . . .
F11 F 1.1382(9) 0.0537(6) 0.9752(4) 0.252(6) Uani 1 1 d . . . . .
F12 F 1.2634(7) 0.0188(6) 0.9211(5) 0.226(4) Uani 1 1 d . . . . .
F3 F 0.9639(6) -0.2167(3) 0.7209(5) 0.159(2) Uani 1 1 d . . . . .
F2 F 0.8327(4) -0.1809(3) 0.7685(6) 0.200(3) Uani 1 1 d . . . . .
F1 F 0.9617(7) -0.2236(3) 0.8431(4) 0.193(3) Uani 1 1 d . . . . .
C5 C 0.9319(6) -0.1812(4) 0.7831(7) 0.114(3) Uani 1 1 d . . . . .
F6 F 0.6637(6) -0.0256(5) 0.8071(8) 0.254(6) Uani 1 1 d . . . . .
F7 F 0.9091(6) 0.2144(3) 0.9558(3) 0.178(3) Uani 1 1 d . . . . .
F9 F 1.0194(6) 0.2433(6) 0.8844(6) 0.291(7) Uani 1 1 d . . . . .
C15 C 0.9303(7) 0.2238(4) 0.8856(5) 0.103(2) Uani 1 1 d . . . . .
F8 F 0.8710(11) 0.2808(4) 0.8699(6) 0.281(6) Uani 1 1 d . . . . .
C16 C 1.0817(6) 0.3355(3) 0.6374(4) 0.0910(18) Uani 1 1 d . . . . .
H16A H 1.0882 0.2937 0.6715 0.137 Uiso 1 1 calc R U . . .
H16B H 1.0457 0.3733 0.6632 0.137 Uiso 1 1 calc R U . . .
H16C H 1.1516 0.3517 0.6271 0.137 Uiso 1 1 calc R U . . .
C21 C 0.8375(5) 0.2645(3) 0.4960(5) 0.103(2) Uani 1 1 d . . . . .
H21A H 0.8718 0.2620 0.4474 0.154 Uiso 1 1 calc R U . . .
H21B H 0.7957 0.3079 0.4961 0.154 Uiso 1 1 calc R U . . .
H21C H 0.7916 0.2233 0.4993 0.154 Uiso 1 1 calc R U . . .
C19 C 0.8730(7) 0.2733(3) 0.6465(5) 0.111(3) Uani 1 1 d . . . . .
H19A H 0.8267 0.2330 0.6538 0.167 Uiso 1 1 calc R U . . .
H19B H 0.8323 0.3173 0.6455 0.167 Uiso 1 1 calc R U . . .
H19C H 0.9289 0.2750 0.6899 0.167 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'
F F 0.0171 0.0103 '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
O2 Gd1 O7 89.24(12) . .
O2 Gd1 O6 147.96(12) . .
O7 Gd1 O6 101.87(14) . .
O2 Gd1 O3 104.21(11) . .
O7 Gd1 O3 147.45(10) . .
O6 Gd1 O3 82.39(13) . .
O2 Gd1 O5 141.25(12) . .
O7 Gd1 O5 74.69(14) . .
O6 Gd1 O5 70.73(14) . .
O3 Gd1 O5 76.50(13) . .
O2 Gd1 O4 77.71(10) . .
O7 Gd1 O4 141.32(10) . .
O6 Gd1 O4 74.92(12) . .
O3 Gd1 O4 71.15(10) . .
O5 Gd1 O4 135.18(12) . .
O2 Gd1 O8 84.92(13) . .
O7 Gd1 O8 70.77(12) . .
O6 Gd1 O8 71.02(14) . .
O3 Gd1 O8 138.83(12) . .
O5 Gd1 O8 120.53(13) . .
O4 Gd1 O8 71.90(11) . .
O2 Gd1 N1 73.38(12) . .
O7 Gd1 N1 78.19(11) . .
O6 Gd1 N1 138.07(12) . .
O3 Gd1 N1 77.59(11) . .
O5 Gd1 N1 68.95(13) . .
O4 Gd1 N1 130.05(11) . .
O8 Gd1 N1 142.18(12) . .
C12 O7 Gd1 135.3(3) . .
C28 N1 C24 118.8(3) . 3_756
C28 N1 Gd1 117.9(2) . .
C24 N1 Gd1 121.0(2) 3_756 .
O2 N2 C22 124.9(3) . .
O2 N2 C20 122.5(3) . .
C22 N2 C20 112.0(3) . .
N2 O2 Gd1 131.9(2) . .
N1 C24 C23 121.7(4) 3_756 .
N1 C24 H24 119.2 3_756 .
C23 C24 H24 119.2 . .
C27 O1BA C26 119.0(4) . .
C24 C23 C25 120.3(4) . .
C24 C23 C22 118.7(3) . .
C25 C23 C22 120.9(4) . .
C9 C8 C7 120.6(4) . .
C9 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
C7 O4 Gd1 128.5(3) . .
C2 O6 Gd1 137.8(4) . .
N2 C22 N3 108.0(3) . .
N2 C22 C23 126.1(4) . .
N3 C22 C23 125.8(4) . .
C9 O3 Gd1 129.5(3) . .
C4 O5 Gd1 137.0(4) . .
O1 N3 C22 124.8(4) . .
O1 N3 C17 122.1(4) . .
C22 N3 C17 112.3(3) . .
N1 C28 C27 123.0(4) . .
N1 C28 H28 118.5 . .
C27 C28 H28 118.5 . .
N3 C17 C18 110.3(4) . .
N3 C17 C16 106.0(4) . .
C18 C17 C16 110.5(5) . .
N3 C17 C20 99.5(3) . .
C18 C17 C20 115.7(5) . .
C16 C17 C20 113.8(4) . .
C14 O8 Gd1 134.2(3) . .
C27 C25 C23 116.3(4) 3_756 .
C27 C25 H25 121.9 3_756 .
C23 C25 H25 121.9 . .
O4 C7 C8 127.0(4) . .
O4 C7 C6 114.5(4) . .
C8 C7 C6 118.5(4) . .
O7 C12 C13 127.5(5) . .
O7 C12 C11 113.8(5) . .
C13 C12 C11 118.7(5) . .
O3 C9 C8 127.2(4) . .
O3 C9 C10 114.1(4) . .
C8 C9 C10 118.7(4) . .
N2 C20 C19 109.7(4) . .
N2 C20 C21 105.0(4) . .
C19 C20 C21 112.0(6) . .
N2 C20 C17 100.8(3) . .
C19 C20 C17 114.3(5) . .
C21 C20 C17 113.9(5) . .
O6 C2 C3 126.0(6) . .
O6 C2 C1 114.2(6) . .
C3 C2 C1 119.7(6) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O5 C4 C3 127.6(6) . .
O5 C4 C5 111.7(6) . .
C3 C4 C5 120.8(6) . .
O8 C14 C13 127.5(4) . .
O8 C14 C15 113.6(5) . .
C13 C14 C15 118.9(5) . .
O1BA C26 H26A 109.5 . .
O1BA C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
O1BA C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
F16 C6 F17 106.1(6) . .
F16 C6 F18 110.1(6) . .
F17 C6 F18 103.6(6) . .
F16 C6 C7 114.5(5) . .
F17 C6 C7 111.3(5) . .
F18 C6 C7 110.6(5) . .
O1BA C27 C28 114.7(4) . .
O1BA C27 C25 125.4(4) . 3_756
C28 C27 C25 120.0(4) . 3_756
C4 C3 C2 120.9(5) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C14 C13 C12 120.3(4) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
F5 C11 F4 108.6(8) . .
F5 C11 F6 104.5(10) . .
F4 C11 F6 102.9(9) . .
F5 C11 C12 116.8(7) . .
F4 C11 C12 112.4(7) . .
F6 C11 C12 110.4(7) . .
F14 C10 F15 108.1(5) . .
F14 C10 F13 105.6(5) . .
F15 C10 F13 105.4(5) . .
F14 C10 C9 114.4(5) . .
F15 C10 C9 112.1(4) . .
F13 C10 C9 110.6(5) . .
F10 C1 F11 109.9(9) . .
F10 C1 F12 104.4(11) . .
F11 C1 F12 102.3(10) . .
F10 C1 C2 115.3(8) . .
F11 C1 C2 112.7(8) . .
F12 C1 C2 111.1(7) . .
F2 C5 F1 111.0(7) . .
F2 C5 F3 102.8(10) . .
F1 C5 F3 102.9(7) . .
F2 C5 C4 114.5(6) . .
F1 C5 C4 113.2(8) . .
F3 C5 C4 111.3(6) . .
F9 C15 F7 110.6(9) . .
F9 C15 F8 105.8(10) . .
F7 C15 F8 97.7(8) . .
F9 C15 C14 115.8(6) . .
F7 C15 C14 115.5(7) . .
F8 C15 C14 109.5(7) . .
C17 C16 H16A 109.5 . .
C17 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C17 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C19 H19A 109.5 . .
C20 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C20 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O2 2.334(3) .
Gd1 O7 2.3392(11) .
Gd1 O6 2.344(4) .
Gd1 O3 2.348(3) .
Gd1 O5 2.352(4) .
Gd1 O4 2.359(3) .
Gd1 O8 2.3647(11) .
Gd1 N1 2.6041(12) .
O7 C12 1.234(5) .
N1 C28 1.320(5) .
N1 C24 1.326(5) 3_756
N2 O2 1.305(4) .
N2 C22 1.325(5) .
N2 C20 1.507(5) .
C24 N1 1.326(5) 3_756
C24 C23 1.385(6) .
C24 H24 0.9300 .
O1BA C27 1.360(6) .
O1BA C26 1.426(6) .
C23 C25 1.399(6) .
C23 C22 1.463(5) .
C8 C9 1.385(6) .
C8 C7 1.394(6) .
C8 H8 0.9300 .
O4 C7 1.244(5) .
O6 C2 1.252(7) .
C22 N3 1.353(5) .
O3 C9 1.255(5) .
O5 C4 1.240(7) .
N3 O1 1.280(5) .
N3 C17 1.507(6) .
C28 C27 1.379(6) .
C28 H28 0.9300 .
C17 C18 1.513(7) .
C17 C16 1.533(7) .
C17 C20 1.538(7) .
O8 C14 1.239(5) .
C25 C27 1.380(6) 3_756
C25 H25 0.9300 .
C7 C6 1.516(7) .
F15 C10 1.301(6) .
C12 C13 1.386(8) .
C12 C11 1.511(9) .
C9 C10 1.524(7) .
C20 C19 1.524(8) .
C20 C21 1.524(8) .
C2 C3 1.389(11) .
C2 C1 1.509(10) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C4 C3 1.373(10) .
C4 C5 1.528(10) .
C14 C13 1.377(8) .
C14 C15 1.536(8) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C6 F16 1.286(7) .
C6 F17 1.305(8) .
C6 F18 1.312(8) .
C27 C25 1.380(6) 3_756
C3 H3 0.9300 .
F4 C11 1.261(11) .
C13 H13 0.9300 .
F14 C10 1.288(7) .
C11 F5 1.251(9) .
C11 F6 1.302(11) .
C10 F13 1.305(7) .
C1 F10 1.260(9) .
C1 F11 1.275(11) .
C1 F12 1.292(12) .
F3 C5 1.330(11) .
F2 C5 1.245(9) .
F1 C5 1.302(10) .
F7 C15 1.245(9) .
F9 C15 1.178(9) .
C15 F8 1.302(12) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C22 N2 O2 Gd1 72.7(5) . . . .
C20 N2 O2 Gd1 -117.6(4) . . . .
N1 C24 C23 C25 -0.2(6) 3_756 . . .
N1 C24 C23 C22 177.0(4) 3_756 . . .
O2 N2 C22 N3 -178.3(3) . . . .
C20 N2 C22 N3 11.0(5) . . . .
O2 N2 C22 C23 5.4(6) . . . .
C20 N2 C22 C23 -165.3(4) . . . .
C24 C23 C22 N2 47.5(6) . . . .
C25 C23 C22 N2 -135.2(4) . . . .
C24 C23 C22 N3 -128.1(5) . . . .
C25 C23 C22 N3 49.1(6) . . . .
N2 C22 N3 O1 177.7(4) . . . .
C23 C22 N3 O1 -6.0(7) . . . .
N2 C22 N3 C17 7.9(5) . . . .
C23 C22 N3 C17 -175.8(4) . . . .
C24 N1 C28 C27 2.9(7) 3_756 . . .
Gd1 N1 C28 C27 -159.9(4) . . . .
O1 N3 C17 C18 45.8(7) . . . .
C22 N3 C17 C18 -144.1(4) . . . .
O1 N3 C17 C16 -73.9(6) . . . .
C22 N3 C17 C16 96.2(5) . . . .
O1 N3 C17 C20 167.9(4) . . . .
C22 N3 C17 C20 -22.0(5) . . . .
C24 C23 C25 C27 -2.3(6) . . . 3_756
C22 C23 C25 C27 -179.5(4) . . . 3_756
Gd1 O4 C7 C8 32.1(7) . . . .
Gd1 O4 C7 C6 -151.2(4) . . . .
C9 C8 C7 O4 1.2(8) . . . .
C9 C8 C7 C6 -175.3(5) . . . .
Gd1 O7 C12 C13 15.3(9) . . . .
Gd1 O7 C12 C11 -163.9(5) . . . .
Gd1 O3 C9 C8 -26.0(7) . . . .
Gd1 O3 C9 C10 155.5(3) . . . .
C7 C8 C9 O3 -4.7(8) . . . .
C7 C8 C9 C10 173.8(5) . . . .
O2 N2 C20 C19 44.0(6) . . . .
C22 N2 C20 C19 -145.1(5) . . . .
O2 N2 C20 C21 -76.5(5) . . . .
C22 N2 C20 C21 94.4(5) . . . .
O2 N2 C20 C17 164.9(3) . . . .
C22 N2 C20 C17 -24.2(4) . . . .
N3 C17 C20 N2 25.1(4) . . . .
C18 C17 C20 N2 143.3(4) . . . .
C16 C17 C20 N2 -87.2(5) . . . .
N3 C17 C20 C19 142.7(5) . . . .
C18 C17 C20 C19 -99.2(6) . . . .
C16 C17 C20 C19 30.4(6) . . . .
N3 C17 C20 C21 -86.7(5) . . . .
C18 C17 C20 C21 31.4(6) . . . .
C16 C17 C20 C21 161.0(5) . . . .
Gd1 O6 C2 C3 -1.5(11) . . . .
Gd1 O6 C2 C1 -178.7(6) . . . .
Gd1 O5 C4 C3 -2.7(10) . . . .
Gd1 O5 C4 C5 178.1(5) . . . .
Gd1 O8 C14 C13 -17.6(10) . . . .
Gd1 O8 C14 C15 162.6(5) . . . .
O4 C7 C6 F16 169.2(6) . . . .
C8 C7 C6 F16 -13.9(9) . . . .
O4 C7 C6 F17 48.8(7) . . . .
C8 C7 C6 F17 -134.3(6) . . . .
O4 C7 C6 F18 -65.8(7) . . . .
C8 C7 C6 F18 111.1(6) . . . .
C26 O1BA C27 C28 178.5(5) . . . .
C26 O1BA C27 C25 -0.4(8) . . . 3_756
N1 C28 C27 O1BA -179.2(4) . . . .
N1 C28 C27 C25 -0.2(7) . . . 3_756
O5 C4 C3 C2 0.7(12) . . . .
C5 C4 C3 C2 179.8(7) . . . .
O6 C2 C3 C4 1.3(12) . . . .
C1 C2 C3 C4 178.4(8) . . . .
O8 C14 C13 C12 -0.6(10) . . . .
C15 C14 C13 C12 179.2(6) . . . .
O7 C12 C13 C14 2.0(10) . . . .
C11 C12 C13 C14 -178.8(7) . . . .
O7 C12 C11 F5 -176.6(9) . . . .
C13 C12 C11 F5 4.1(13) . . . .
O7 C12 C11 F4 -50.0(11) . . . .
C13 C12 C11 F4 130.7(8) . . . .
O7 C12 C11 F6 64.3(10) . . . .
C13 C12 C11 F6 -115.0(9) . . . .
O3 C9 C10 F14 175.7(5) . . . .
C8 C9 C10 F14 -3.0(8) . . . .
O3 C9 C10 F15 52.1(7) . . . .
C8 C9 C10 F15 -126.5(5) . . . .
O3 C9 C10 F13 -65.2(6) . . . .
C8 C9 C10 F13 116.1(6) . . . .
O6 C2 C1 F10 -177.8(10) . . . .
C3 C2 C1 F10 4.9(15) . . . .
O6 C2 C1 F11 54.9(12) . . . .
C3 C2 C1 F11 -122.4(10) . . . .
O6 C2 C1 F12 -59.2(11) . . . .
C3 C2 C1 F12 123.5(10) . . . .
O5 C4 C5 F2 -53.0(11) . . . .
C3 C4 C5 F2 127.8(10) . . . .
O5 C4 C5 F1 178.3(7) . . . .
C3 C4 C5 F1 -0.9(11) . . . .
O5 C4 C5 F3 63.0(8) . . . .
C3 C4 C5 F3 -116.2(9) . . . .
O8 C14 C15 F9 -9.7(13) . . . .
C13 C14 C15 F9 170.5(10) . . . .
O8 C14 C15 F7 -141.2(8) . . . .
C13 C14 C15 F7 39.0(11) . . . .
O8 C14 C15 F8 109.7(9) . . . .
C13 C14 C15 F8 -70.0(11) . . . .
