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#$Date: 2024-09-06 03:19:36 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294528 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/90/7249087.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_7249087
loop_
_publ_author_name
'Hu, Peng'
'Ding, Manman'
'Gao, Xinpeng'
'Zhu, Aixin'
'Xiao, Fengping'
'Cao, Jiangfei'
'Zhang, Yiquan'
_publ_section_title
;
 Apparently improved energy barrier of Dy(iii) SMMs by adopting the
 bridging bipyrimidine ligand
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              4657
_journal_page_last               4668
_journal_paper_doi               10.1039/D4CE00436A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C27 H24 F9 Gd N2 O6'
_chemical_formula_weight         800.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-06-15 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.144(2)
_cell_angle_beta                 106.205(2)
_cell_angle_gamma                116.611(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8513(8)
_cell_length_b                   12.1261(9)
_cell_length_c                   13.3197(9)
_cell_measurement_reflns_used    15217
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      2.40
_cell_measurement_theta_min      27.30
_cell_volume                     1625.2(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            44698
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.014
_diffrn_reflns_theta_max         25.014
_diffrn_reflns_theta_min         2.956
_exptl_absorpt_coefficient_mu    2.132
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       block
_exptl_crystal_F_000             786
_exptl_transmission_factor_max   0
_refine_diff_density_max         1.438
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         5699
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0341
_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)+(0.0592P)²+3.3771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0985
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5239
_reflns_number_total             5699
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00436a2.cif
_cod_data_source_block           mo_180804a_0m
_cod_depositor_comments
'Adding full bibliography for 7249087--7249094.cif.'
_cod_database_code               7249087
_shelx_shelxl_version_number     2014/7
_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'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.61990(2) 0.34831(2) 0.25733(2) 0.04253(10) Uani 1 1 d . . . . .
O2 O 0.8104(3) 0.3574(3) 0.2205(2) 0.0510(7) Uani 1 1 d . . . . .
O6 O 0.5322(3) 0.4805(3) 0.2892(3) 0.0560(8) Uani 1 1 d . . . . .
O5 O 0.4394(3) 0.2353(3) 0.3208(3) 0.0607(9) Uani 1 1 d . . . . .
O1 O 0.6667(4) 0.4803(4) 0.1285(3) 0.0653(9) Uani 1 1 d . . . . .
O4 O 0.5851(3) 0.1422(3) 0.2351(3) 0.0585(8) Uani 1 1 d . . . . .
N2 N 0.7218(4) 0.3272(3) 0.4475(3) 0.0440(8) Uani 1 1 d . . . . .
N1 N 0.8083(4) 0.5488(3) 0.3805(3) 0.0462(8) Uani 1 1 d . . . . .
O3 O 0.4410(5) 0.2439(4) 0.1012(3) 0.0834(12) Uani 1 1 d . . . . .
C5 C 0.8223(4) 0.4234(4) 0.5187(3) 0.0395(9) Uani 1 1 d . . . . .
C7 C 0.8696(4) 0.5478(4) 0.4815(3) 0.0385(8) Uani 1 1 d . . . . .
C6 C 0.8759(5) 0.4089(4) 0.6203(3) 0.0477(10) Uani 1 1 d . . . . .
H6 H 0.9477 0.4770 0.6670 0.057 Uiso 1 1 calc R U . . .
F8 F 0.9205(6) 0.2891(6) 0.0257(3) 0.1277(19) Uani 1 1 d . . . . .
F9 F 1.0459(4) 0.3875(6) 0.1757(5) 0.148(3) Uani 1 1 d . . . . .
C2 C 0.8239(5) 0.2938(5) 0.6536(4) 0.0550(11) Uani 1 1 d . . . . .
C8 C 0.9683(4) 0.6566(4) 0.5483(4) 0.0474(10) Uani 1 1 d . . . . .
H8 H 1.0095 0.6524 0.6177 0.057 Uiso 1 1 calc R U . . .
C26 C 0.8300(5) 0.3646(5) 0.1318(3) 0.0500(11) Uani 1 1 d . . . . .
F7 F 0.9011(8) 0.2114(6) 0.1609(6) 0.164(3) Uani 1 1 d . . . . .
C4 C 0.6732(5) 0.2165(4) 0.4802(4) 0.0545(11) Uani 1 1 d . . . . .
H4 H 0.6033 0.1490 0.4317 0.065 Uiso 1 1 calc R U . . .
C25 C 0.7836(6) 0.4137(6) 0.0489(4) 0.0649(14) Uani 1 1 d . . . . .
H25 H 0.8039 0.4078 -0.0129 0.078 Uiso 1 1 calc R U . . .
C24 C 0.7060(6) 0.4734(6) 0.0518(4) 0.0655(14) Uani 1 1 d . . . . .
C12 C 0.8442(5) 0.6595(5) 0.3460(4) 0.0593(12) Uani 1 1 d . . . . .
H12 H 0.8022 0.6617 0.2763 0.071 Uiso 1 1 calc R U . . .
C10 C 1.0057(5) 0.7700(4) 0.5130(4) 0.0534(11) Uani 1 1 d . . . . .
C19 C 0.4439(6) 0.4766(5) 0.3237(5) 0.0627(13) Uani 1 1 d . . . . .
C3 C 0.7199(6) 0.1958(5) 0.5813(4) 0.0587(12) Uani 1 1 d . . . . .
H3 H 0.6817 0.1167 0.6002 0.070 Uiso 1 1 calc R U . . .
C1 C 0.8804(8) 0.2772(7) 0.7644(4) 0.0823(18) Uani 1 1 d . . . . .
H1A H 0.9724 0.3379 0.7919 0.123 Uiso 1 1 calc R U . . .
H1B H 0.8726 0.1949 0.7648 0.123 Uiso 1 1 calc R U . . .
H1C H 0.8325 0.2881 0.8077 0.123 Uiso 1 1 calc R U . . .
C11 C 0.9399(6) 0.7695(5) 0.4088(5) 0.0635(13) Uani 1 1 d . . . . .
H11 H 0.9609 0.8442 0.3815 0.076 Uiso 1 1 calc R U . . .
C21 C 0.3576(6) 0.2584(6) 0.3454(6) 0.0753(17) Uani 1 1 d . . . . .
C27 C 0.9248(6) 0.3149(6) 0.1212(4) 0.0637(13) Uani 1 1 d . . . . .
C9 C 1.1114(6) 0.8876(5) 0.5846(5) 0.0745(16) Uani 1 1 d . . . . .
H9A H 1.0863 0.8969 0.6453 0.112 Uiso 1 1 calc R U . . .
H9B H 1.1220 0.9576 0.5474 0.112 Uiso 1 1 calc R U . . .
H9C H 1.1938 0.8839 0.6068 0.112 Uiso 1 1 calc R U . . .
C20 C 0.3534(8) 0.3696(7) 0.3497(8) 0.098(3) Uani 1 1 d . . . . .
H20 H 0.2866 0.3732 0.3711 0.118 Uiso 1 1 calc R U . . .
C14 C 0.4945(6) 0.0450(5) 0.1756(5) 0.0704(15) Uani 1 1 d . . . . .
F5 F 0.6251(8) -0.0575(6) 0.1977(7) 0.176(3) Uani 1 1 d . . . . .
F4 F 0.5199(10) -0.0844(6) 0.3022(7) 0.185(3) Uani 1 1 d . . . . .
C16 C 0.3643(8) 0.1325(8) 0.0616(6) 0.104(3) Uani 1 1 d . . . . .
C15 C 0.3881(8) 0.0331(7) 0.0939(7) 0.109(3) Uani 1 1 d . . . . .
H15 H 0.3274 -0.0463 0.0572 0.131 Uiso 1 1 calc R U . . .
F2 F 0.3205(10) 0.1035(8) 0.4550(8) 0.209(4) Uani 1 1 d . U . . .
C23 C 0.6675(10) 0.5339(11) -0.0398(6) 0.128(4) Uani 1 1 d . . . . .
H23A H 0.5982 0.4710 -0.0969 0.191 Uiso 1 1 calc R U . . .
H23B H 0.7433 0.5816 -0.0627 0.191 Uiso 1 1 calc R U . . .
H23C H 0.6363 0.5882 -0.0189 0.191 Uiso 1 1 calc R U . . .
F3 F 0.2034(8) 0.0522(8) 0.3173(8) 0.205(3) Uani 1 1 d . U . . .
F6 F 0.4187(8) -0.1731(6) 0.1458(8) 0.230(5) Uani 1 1 d . . . . .
C13 C 0.5073(9) -0.0696(6) 0.2003(8) 0.097(2) Uani 1 1 d . . . . .
C18 C 0.4359(9) 0.5962(7) 0.3390(8) 0.106(3) Uani 1 1 d . . . . .
H18A H 0.5047 0.6625 0.3187 0.160 Uiso 1 1 calc R U . . .
H18B H 0.4471 0.6166 0.4120 0.160 Uiso 1 1 calc R U . . .
H18C H 0.3508 0.5855 0.2961 0.160 Uiso 1 1 calc R U . . .
F1 F 0.1854(9) 0.1657(7) 0.4189(9) 0.229(4) Uani 1 1 d . U . . .
C22 C 0.2521(12) 0.1482(10) 0.3731(11) 0.125(3) Uani 1 1 d . U . . .
C17 C 0.2364(12) 0.1115(12) -0.0290(10) 0.194(7) Uani 1 1 d . . . . .
H17A H 0.1832 0.1355 -0.0007 0.291 Uiso 1 1 calc R U . . .
H17B H 0.1862 0.0250 -0.0592 0.291 Uiso 1 1 calc R U . . .
H17C H 0.2615 0.1611 -0.0826 0.291 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
_geom_angle_publ_flag
O4 Gd1 O3 72.98(14) . . ?
O4 Gd1 O5 76.04(12) . . ?
O3 Gd1 O5 76.95(16) . . ?
O4 Gd1 O1 122.40(13) . . ?
O3 Gd1 O1 74.24(16) . . ?
O5 Gd1 O1 137.84(13) . . ?
O4 Gd1 O6 146.24(12) . . ?
O3 Gd1 O6 91.20(14) . . ?
O5 Gd1 O6 71.34(11) . . ?
O1 Gd1 O6 79.13(12) . . ?
O4 Gd1 O2 73.34(12) . . ?
O3 Gd1 O2 105.45(15) . . ?
O5 Gd1 O2 146.84(11) . . ?
O1 Gd1 O2 71.60(11) . . ?
O6 Gd1 O2 140.38(12) . . ?
O4 Gd1 N2 79.37(12) . . ?
O3 Gd1 N2 143.89(15) . . ?
O5 Gd1 N2 74.15(13) . . ?
O1 Gd1 N2 141.55(13) . . ?
O6 Gd1 N2 99.52(12) . . ?
O2 Gd1 N2 87.92(11) . . ?
O4 Gd1 N1 133.21(12) . . ?
O3 Gd1 N1 152.00(15) . . ?
O5 Gd1 N1 114.95(12) . . ?
O1 Gd1 N1 81.24(13) . . ?
O6 Gd1 N1 70.79(12) . . ?
O2 Gd1 N1 78.73(12) . . ?
N2 Gd1 N1 62.65(11) . . ?
C26 O2 Gd1 126.3(3) . . ?
C19 O6 Gd1 138.6(3) . . ?
C21 O5 Gd1 134.8(4) . . ?
C24 O1 Gd1 131.3(4) . . ?
C14 O4 Gd1 133.5(4) . . ?
C4 N2 C5 117.1(4) . . ?
C4 N2 Gd1 119.6(3) . . ?
C5 N2 Gd1 123.3(3) . . ?
C12 N1 C7 117.5(4) . . ?
C12 N1 Gd1 120.3(3) . . ?
C7 N1 Gd1 122.2(3) . . ?
C16 O3 Gd1 135.3(5) . . ?
N2 C5 C6 122.0(4) . . ?
N2 C5 C7 115.8(4) . . ?
C6 C5 C7 122.2(4) . . ?
N1 C7 C8 121.9(4) . . ?
N1 C7 C5 116.1(4) . . ?
C8 C7 C5 122.1(4) . . ?
C5 C6 C2 120.4(4) . . ?
C5 C6 H6 119.8 . . ?
C2 C6 H6 119.8 . . ?
C3 C2 C6 117.6(4) . . ?
C3 C2 C1 121.5(5) . . ?
C6 C2 C1 120.9(5) . . ?
C10 C8 C7 120.7(5) . . ?
C10 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
O2 C26 C25 129.2(5) . . ?
O2 C26 C27 113.5(4) . . ?
C25 C26 C27 117.2(4) . . ?
N2 C4 C3 124.1(5) . . ?
N2 C4 H4 118.0 . . ?
C3 C4 H4 118.0 . . ?
C26 C25 C24 123.1(5) . . ?
C26 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
O1 C24 C25 123.8(5) . . ?
O1 C24 C23 116.5(6) . . ?
C25 C24 C23 119.8(6) . . ?
N1 C12 C11 123.0(5) . . ?
N1 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C8 C10 C11 116.7(5) . . ?
C8 C10 C9 121.1(5) . . ?
C11 C10 C9 122.2(5) . . ?
O6 C19 C20 123.7(5) . . ?
O6 C19 C18 117.8(5) . . ?
C20 C19 C18 118.5(5) . . ?
C2 C3 C4 118.9(5) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C12 C11 C10 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
O5 C21 C20 128.2(5) . . ?
O5 C21 C22 113.7(6) . . ?
C20 C21 C22 118.1(6) . . ?
F9 C27 F8 108.6(6) . . ?
F9 C27 F7 102.5(7) . . ?
F8 C27 F7 104.7(6) . . ?
F9 C27 C26 112.6(5) . . ?
F8 C27 C26 115.4(5) . . ?
F7 C27 C26 111.9(5) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C21 C20 C19 123.0(5) . . ?
C21 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
O4 C14 C15 127.7(6) . . ?
O4 C14 C13 113.9(6) . . ?
C15 C14 C13 118.3(6) . . ?
O3 C16 C15 124.0(6) . . ?
O3 C16 C17 114.3(8) . . ?
C15 C16 C17 121.7(8) . . ?
C14 C15 C16 124.4(6) . . ?
C14 C15 H15 117.8 . . ?
C16 C15 H15 117.8 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F6 C13 F4 106.6(9) . . ?
F6 C13 F5 107.0(8) . . ?
F4 C13 F5 99.2(8) . . ?
F6 C13 C14 118.6(8) . . ?
F4 C13 C14 112.2(7) . . ?
F5 C13 C14 111.3(7) . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F3 C22 F1 117.7(11) . . ?
F3 C22 F2 90.7(9) . . ?
F1 C22 F2 98.5(11) . . ?
F3 C22 C21 117.0(10) . . ?
F1 C22 C21 118.7(9) . . ?
F2 C22 C21 106.2(9) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
Gd1 O4 2.347(3) . ?
Gd1 O3 2.354(4) . ?
Gd1 O5 2.357(3) . ?
Gd1 O1 2.358(4) . ?
Gd1 O6 2.359(3) . ?
Gd1 O2 2.397(3) . ?
Gd1 N2 2.552(4) . ?
Gd1 N1 2.580(4) . ?
O2 C26 1.262(5) . ?
O6 C19 1.238(6) . ?
O5 C21 1.244(6) . ?
O1 C24 1.252(7) . ?
O4 C14 1.248(6) . ?
N2 C4 1.332(6) . ?
N2 C5 1.341(6) . ?
N1 C12 1.340(6) . ?
N1 C7 1.341(6) . ?
O3 C16 1.248(9) . ?
C5 C6 1.373(6) . ?
C5 C7 1.495(6) . ?
C7 C8 1.390(6) . ?
C6 C2 1.382(7) . ?
C6 H6 0.9300 . ?
F8 C27 1.290(6) . ?
F9 C27 1.282(7) . ?
C2 C3 1.370(8) . ?
C2 C1 1.497(7) . ?
C8 C10 1.371(7) . ?
C8 H8 0.9300 . ?
C26 C25 1.354(7) . ?
C26 C27 1.530(7) . ?
F7 C27 1.306(8) . ?
C4 C3 1.376(7) . ?
C4 H4 0.9300 . ?
C25 C24 1.410(8) . ?
C25 H25 0.9300 . ?
C24 C23 1.494(8) . ?
C12 C11 1.370(8) . ?
C12 H12 0.9300 . ?
C10 C11 1.389(8) . ?
C10 C9 1.496(7) . ?
C19 C20 1.385(9) . ?
C19 C18 1.512(8) . ?
C3 H3 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C11 H11 0.9300 . ?
C21 C20 1.373(9) . ?
C21 C22 1.499(12) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C20 H20 0.9300 . ?
C14 C15 1.366(10) . ?
C14 C13 1.492(10) . ?
F5 C13 1.347(11) . ?
F4 C13 1.344(11) . ?
C16 C15 1.399(12) . ?
C16 C17 1.565(11) . ?
C15 H15 0.9300 . ?
F2 C22 1.430(14) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
F3 C22 1.181(12) . ?
F6 C13 1.263(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
F1 C22 1.209(10) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
_geom_torsion_publ_flag
C4 N2 C5 C6 1.7(6) . . . . ?
Gd1 N2 C5 C6 -179.4(3) . . . . ?
C4 N2 C5 C7 -176.6(4) . . . . ?
Gd1 N2 C5 C7 2.3(5) . . . . ?
C12 N1 C7 C8 -1.0(6) . . . . ?
Gd1 N1 C7 C8 -178.1(3) . . . . ?
C12 N1 C7 C5 177.1(4) . . . . ?
Gd1 N1 C7 C5 -0.1(5) . . . . ?
N2 C5 C7 N1 -1.4(5) . . . . ?
C6 C5 C7 N1 -179.7(4) . . . . ?
N2 C5 C7 C8 176.6(4) . . . . ?
C6 C5 C7 C8 -1.7(6) . . . . ?
N2 C5 C6 C2 -2.3(6) . . . . ?
C7 C5 C6 C2 175.9(4) . . . . ?
C5 C6 C2 C3 1.3(7) . . . . ?
C5 C6 C2 C1 -179.3(5) . . . . ?
N1 C7 C8 C10 0.7(6) . . . . ?
C5 C7 C8 C10 -177.2(4) . . . . ?
Gd1 O2 C26 C25 27.2(7) . . . . ?
Gd1 O2 C26 C27 -155.7(3) . . . . ?
C5 N2 C4 C3 -0.2(7) . . . . ?
Gd1 N2 C4 C3 -179.1(4) . . . . ?
O2 C26 C25 C24 3.2(9) . . . . ?
C27 C26 C25 C24 -173.8(5) . . . . ?
Gd1 O1 C24 C25 -28.0(9) . . . . ?
Gd1 O1 C24 C23 152.6(6) . . . . ?
C26 C25 C24 O1 -4.2(10) . . . . ?
C26 C25 C24 C23 175.2(7) . . . . ?
C7 N1 C12 C11 0.3(7) . . . . ?
Gd1 N1 C12 C11 177.5(4) . . . . ?
C7 C8 C10 C11 0.3(7) . . . . ?
C7 C8 C10 C9 179.7(4) . . . . ?
Gd1 O6 C19 C20 -5.7(11) . . . . ?
Gd1 O6 C19 C18 173.8(5) . . . . ?
C6 C2 C3 C4 0.1(8) . . . . ?
C1 C2 C3 C4 -179.3(5) . . . . ?
N2 C4 C3 C2 -0.8(8) . . . . ?
N1 C12 C11 C10 0.6(9) . . . . ?
C8 C10 C11 C12 -0.9(8) . . . . ?
C9 C10 C11 C12 179.7(5) . . . . ?
Gd1 O5 C21 C20 -5.2(13) . . . . ?
Gd1 O5 C21 C22 174.8(7) . . . . ?
O2 C26 C27 F9 -72.4(7) . . . . ?
C25 C26 C27 F9 105.1(7) . . . . ?
O2 C26 C27 F8 162.1(5) . . . . ?
C25 C26 C27 F8 -20.4(8) . . . . ?
O2 C26 C27 F7 42.5(7) . . . . ?
C25 C26 C27 F7 -140.0(6) . . . . ?
O5 C21 C20 C19 1.4(15) . . . . ?
C22 C21 C20 C19 -178.6(9) . . . . ?
O6 C19 C20 C21 3.9(13) . . . . ?
C18 C19 C20 C21 -175.6(8) . . . . ?
Gd1 O4 C14 C15 7.1(11) . . . . ?
Gd1 O4 C14 C13 -172.2(5) . . . . ?
Gd1 O3 C16 C15 -16.4(15) . . . . ?
Gd1 O3 C16 C17 163.6(8) . . . . ?
O4 C14 C15 C16 1.2(15) . . . . ?
C13 C14 C15 C16 -179.5(9) . . . . ?
O3 C16 C15 C14 3.2(17) . . . . ?
C17 C16 C15 C14 -176.8(11) . . . . ?
O4 C14 C13 F6 178.5(9) . . . . ?
C15 C14 C13 F6 -0.9(14) . . . . ?
O4 C14 C13 F4 53.4(10) . . . . ?
C15 C14 C13 F4 -126.0(9) . . . . ?
O4 C14 C13 F5 -56.7(9) . . . . ?
C15 C14 C13 F5 123.9(9) . . . . ?
O5 C21 C22 F3 -44.3(16) . . . . ?
C20 C21 C22 F3 135.7(12) . . . . ?
O5 C21 C22 F1 164.6(12) . . . . ?
C20 C21 C22 F1 -15.4(18) . . . . ?
O5 C21 C22 F2 55.1(11) . . . . ?
C20 C21 C22 F2 -125.0(9) . . . . ?
