#------------------------------------------------------------------------------
#$Date: 2023-01-06 11:52:53 +0200 (Fri, 06 Jan 2023) $
#$Revision: 280193 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/20/7062039.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_7062039
loop_
_publ_author_name
'Zhong, Qing'
'Dong, Huiyang'
'Liu, Yi'
'Zhu, Mei'
_publ_section_title
;
 Slow magnetic relaxation and selective luminescence sensor of Ln-radical
 chain involving imidazole-substituted nitronyl nitroxide radical
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              22451
_journal_page_last               22458
_journal_paper_doi               10.1039/D2NJ04865E
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C31 H22 F18 Gd N4 O8'
_chemical_formula_sum            'C31 H22 F18 Gd N4 O8'
_chemical_formula_weight         1077.77
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-06-20 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.619(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4274(6)
_cell_length_b                   17.0891(8)
_cell_length_c                   16.3608(7)
_cell_measurement_reflns_used    4331
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.12
_cell_measurement_theta_min      3.70
_cell_volume                     3936.3(3)
_computing_cell_refinement       Gd2
_computing_data_reduction        Gd2
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29719
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.305
_diffrn_reflns_theta_min         3.704
_exptl_absorpt_coefficient_mu    12.183
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1462 before and 0.0634 after correction.
The Ratio of minimum to maximum transmission is 0.1078.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.979
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         7853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0768
_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)+(0.1659P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2137
_refine_ls_wR_factor_ref         0.2283
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6102
_reflns_number_total             7853
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj04865e2.cif
_cod_data_source_block           Gd
_cod_depositor_comments
'Adding full bibliography for 7062038--7062042.cif.'
_cod_database_code               7062039
_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
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C2(H2), C3(H3), C6(H6), C7(H7), C1(H1), C5(H5), C24(H24), C19(H19),
 C29(H29)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C12(H12A,H12B,
 H12C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.21681(3) 0.70590(2) 0.56093(2) 0.05454(19) Uani 1 1 d . . . . .
O8 O 0.2183(4) 0.5768(3) 0.4996(3) 0.0619(12) Uani 1 1 d . . . . .
F11 F 0.5011(4) 0.6284(3) 0.3791(4) 0.0838(14) Uani 1 1 d . . . . .
F10 F 0.4272(4) 0.7373(3) 0.3540(3) 0.0751(12) Uani 1 1 d . . . . .
F8 F 0.4407(4) 0.5067(3) 0.6973(4) 0.0923(15) Uani 1 1 d . . . . .
O6 O 0.3219(4) 0.7058(3) 0.4673(3) 0.0569(11) Uani 1 1 d . . . . .
O5 O 0.3603(4) 0.6488(3) 0.6316(3) 0.0674(13) Uani 1 1 d . . . . .
O1 O 0.4859(4) 0.9416(3) 0.4127(3) 0.0650(12) Uani 1 1 d . . . . .
O3 O 0.2429(4) 0.7442(3) 0.7055(3) 0.0604(11) Uani 1 1 d . . . . .
O2 O 0.2761(4) 0.8364(3) 0.5619(3) 0.0608(11) Uani 1 1 d . . . . .
N1 N 0.4094(4) 0.9249(3) 0.4356(3) 0.0526(12) Uani 1 1 d . . . . .
N3 N 0.5566(4) 0.7878(3) 0.7819(3) 0.0497(12) Uani 1 1 d . . . . .
O7 O 0.1270(4) 0.6175(3) 0.6240(3) 0.0669(13) Uani 1 1 d . . . . .
C8 C 0.4815(5) 0.8373(4) 0.5571(4) 0.0506(13) Uani 1 1 d . . . . .
F9 F 0.5650(4) 0.5358(3) 0.6506(4) 0.0948(16) Uani 1 1 d . . . . .
F12 F 0.3519(4) 0.6291(4) 0.3235(3) 0.0852(14) Uani 1 1 d . . . . .
F7 F 0.5231(5) 0.6086(4) 0.7429(4) 0.113(2) Uani 1 1 d . . . . .
O4 O 0.0829(4) 0.7789(4) 0.5773(4) 0.0680(13) Uani 1 1 d . . . . .
F18 F 0.2210(5) 0.4704(4) 0.3820(4) 0.0991(17) Uani 1 1 d . . . . .
F17 F 0.1716(7) 0.3812(4) 0.4545(5) 0.118(2) Uani 1 1 d . . . . .
N4 N 0.6076(4) 0.7878(3) 0.9199(4) 0.0552(13) Uani 1 1 d . . . . .
N2 N 0.3130(4) 0.8791(4) 0.5095(3) 0.0555(13) Uani 1 1 d . . . . .
C10 C 0.4023(5) 0.8781(4) 0.5021(4) 0.0513(14) Uani 1 1 d . . . . .
F2 F 0.2789(7) 0.6930(6) 0.8628(4) 0.131(3) Uani 1 1 d . . . . .
F3 F 0.1638(4) 0.7611(7) 0.8897(3) 0.126(3) Uani 1 1 d . . . . .
C9 C 0.4814(5) 0.8303(4) 0.6416(4) 0.0507(13) Uani 1 1 d . . . . .
H9 H 0.429680 0.849945 0.662674 0.061 Uiso 1 1 calc R . . . .
C2 C 0.4818(5) 0.7661(5) 0.8152(4) 0.0597(16) Uani 1 1 d . . . . .
H2 H 0.419593 0.753683 0.784813 0.072 Uiso 1 1 calc R . . . .
C30 C 0.1888(6) 0.5096(5) 0.5116(5) 0.0677(18) Uani 1 1 d . . . . .
C4 C 0.5577(5) 0.7943(3) 0.6952(4) 0.0495(14) Uani 1 1 d . . . . .
C3 C 0.6307(5) 0.7999(4) 0.8458(4) 0.0528(15) Uani 1 1 d . . . . .
H3 H 0.692116 0.815133 0.839535 0.063 Uiso 1 1 calc R . . . .
C6 C 0.6328(5) 0.7732(4) 0.5800(4) 0.0543(14) Uani 1 1 d . . . . .
H6 H 0.684474 0.752750 0.559262 0.065 Uiso 1 1 calc R . . . .
C7 C 0.5582(5) 0.8103(4) 0.5255(4) 0.0525(14) Uani 1 1 d . . . . .
H7 H 0.559443 0.817234 0.468138 0.063 Uiso 1 1 calc R . . . .
C14 C 0.3138(5) 0.9481(4) 0.3869(4) 0.0543(15) Uani 1 1 d . . . . .
F1 F 0.2895(6) 0.8097(6) 0.8689(4) 0.138(3) Uani 1 1 d . . . . .
C1 C 0.5116(5) 0.7656(5) 0.8979(4) 0.0594(16) Uani 1 1 d . . . . .
H1 H 0.473687 0.752110 0.936518 0.071 Uiso 1 1 calc R . . . .
F16 F 0.3105(5) 0.4253(5) 0.4942(5) 0.116(2) Uani 1 1 d . . . . .
F15 F -0.0068(7) 0.4609(4) 0.6603(6) 0.138(3) Uani 1 1 d . . . . .
C27 C 0.1080(6) 0.5475(5) 0.6206(6) 0.073(2) Uani 1 1 d . . . . .
C13 C 0.1543(5) 0.9181(5) 0.4275(5) 0.0640(17) Uani 1 1 d . . . . .
H13A H 0.151197 0.867146 0.399541 0.096 Uiso 1 1 calc GR . . . .
H13B H 0.120612 0.957183 0.388110 0.096 Uiso 1 1 calc GR . . . .
H13C H 0.124469 0.914270 0.475731 0.096 Uiso 1 1 calc GR . . . .
F14 F 0.0008(7) 0.5751(5) 0.7067(6) 0.147(4) Uani 1 1 d . . . . .
C5 C 0.6324(5) 0.7658(4) 0.6636(5) 0.0561(15) Uani 1 1 d . . . . .
H5 H 0.684110 0.740703 0.700155 0.067 Uiso 1 1 calc R . . . .
C15 C 0.2853(6) 0.8857(5) 0.3178(4) 0.0612(16) Uani 1 1 d . . . . .
H15A H 0.331791 0.885297 0.282165 0.092 Uiso 1 1 calc GR . . . .
H15B H 0.222293 0.898084 0.283673 0.092 Uiso 1 1 calc GR . . . .
H15C H 0.283697 0.834130 0.343600 0.092 Uiso 1 1 calc GR . . . .
C23 C 0.4902(7) 0.5668(5) 0.6754(6) 0.076(2) Uani 1 1 d . . . . .
C20 C 0.0517(7) 0.7970(5) 0.6401(6) 0.074(2) Uani 1 1 d . . . . .
F6 F -0.1052(6) 0.7977(6) 0.5597(7) 0.141(4) Uani 1 1 d . . . . .
C16 C 0.3184(6) 1.0273(5) 0.3475(6) 0.069(2) Uani 1 1 d . . . . .
H16A H 0.346566 1.065188 0.390844 0.104 Uiso 1 1 calc GR . . . .
H16B H 0.254192 1.044313 0.320383 0.104 Uiso 1 1 calc GR . . . .
H16C H 0.357583 1.024005 0.305631 0.104 Uiso 1 1 calc GR . . . .
C11 C 0.2558(5) 0.9420(4) 0.4566(4) 0.0580(15) Uani 1 1 d . . . . .
F5 F -0.0711(6) 0.8796(6) 0.6682(5) 0.141(3) Uani 1 1 d . . . . .
C12 C 0.2661(6) 1.0154(5) 0.5128(5) 0.0688(19) Uani 1 1 d . . . . .
H12A H 0.245273 1.003117 0.564492 0.103 Uiso 1 1 calc GR . . . .
H12B H 0.226750 1.057653 0.483021 0.103 Uiso 1 1 calc GR . . . .
H12C H 0.332694 1.031908 0.526524 0.103 Uiso 1 1 calc GR . . . .
C25 C 0.3922(5) 0.6640(4) 0.4653(5) 0.0577(15) Uani 1 1 d . . . . .
C22 C 0.4252(5) 0.6166(4) 0.6077(4) 0.0584(16) Uani 1 1 d . . . . .
C17 C 0.1867(6) 0.7620(5) 0.7499(5) 0.0668(18) Uani 1 1 d . . . . .
C24 C 0.4463(5) 0.6190(5) 0.5292(5) 0.0630(17) Uani 1 1 d . . . . .
H24 H 0.498413 0.589589 0.518834 0.076 Uiso 1 1 calc R . . . .
F13 F 0.1069(7) 0.4999(11) 0.7524(6) 0.223(8) Uani 1 1 d . . . . .
C28 C 0.0545(9) 0.5202(6) 0.6879(8) 0.093(3) Uani 1 1 d . . . . .
C19 C 0.0913(7) 0.7873(7) 0.7235(6) 0.085(3) Uani 1 1 d . . . . .
H19 H 0.054645 0.797530 0.764010 0.103 Uiso 1 1 calc R . . . .
C18 C 0.2260(7) 0.7534(8) 0.8423(6) 0.084(3) Uani 1 1 d . . . . .
C26 C 0.4201(6) 0.6667(5) 0.3805(5) 0.0662(18) Uani 1 1 d . . . . .
C29 C 0.1321(8) 0.4908(5) 0.5672(6) 0.081(2) Uani 1 1 d . . . . .
H29 H 0.109432 0.438777 0.569104 0.098 Uiso 1 1 calc R . . . .
F4 F -0.0395(10) 0.9021(10) 0.5651(10) 0.217(7) Uani 1 1 d . . . . .
C31 C 0.2240(9) 0.4452(6) 0.4597(7) 0.089(3) Uani 1 1 d . . . . .
C21 C -0.0502(10) 0.8291(14) 0.6176(7) 0.145(7) Uani 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 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O8 Gd1 N4 73.61(18) . 4_575 ?
O6 Gd1 O8 70.64(16) . . ?
O6 Gd1 O3 130.49(17) . . ?
O6 Gd1 O2 74.18(16) . . ?
O6 Gd1 N4 76.54(19) . 4_575 ?
O5 Gd1 O8 74.90(18) . . ?
O5 Gd1 O6 72.57(18) . . ?
O5 Gd1 O3 72.38(17) . . ?
O5 Gd1 O2 96.24(19) . . ?
O5 Gd1 O7 91.6(2) . . ?
O5 Gd1 O4 144.77(18) . . ?
O5 Gd1 N4 141.53(19) . 4_575 ?
O3 Gd1 O8 129.89(18) . . ?
O3 Gd1 N4 146.04(19) . 4_575 ?
O2 Gd1 O8 144.78(16) . . ?
O2 Gd1 O3 76.10(17) . . ?
O2 Gd1 N4 96.85(18) . 4_575 ?
O7 Gd1 O8 69.86(18) . . ?
O7 Gd1 O6 140.05(17) . . ?
O7 Gd1 O3 74.20(19) . . ?
O7 Gd1 O2 145.27(17) . . ?
O7 Gd1 N4 97.8(2) . 4_575 ?
O4 Gd1 O8 127.47(19) . . ?
O4 Gd1 O6 136.45(19) . . ?
O4 Gd1 O3 72.59(18) . . ?
O4 Gd1 O2 78.85(19) . . ?
O4 Gd1 O7 75.4(2) . . ?
O4 Gd1 N4 73.5(2) . 4_575 ?
C30 O8 Gd1 137.2(5) . . ?
C25 O6 Gd1 130.8(5) . . ?
C22 O5 Gd1 133.1(5) . . ?
C17 O3 Gd1 131.5(5) . . ?
N2 O2 Gd1 134.8(4) . . ?
O1 N1 C10 125.7(6) . . ?
O1 N1 C14 123.0(5) . . ?
C10 N1 C14 111.1(5) . . ?
C2 N3 C4 127.0(6) . . ?
C3 N3 C2 107.3(6) . . ?
C3 N3 C4 125.7(6) . . ?
C27 O7 Gd1 137.8(5) . . ?
C9 C8 C10 118.9(6) . . ?
C9 C8 C7 120.8(6) . . ?
C7 C8 C10 120.2(6) . . ?
C20 O4 Gd1 132.4(6) . . ?
C3 N4 Gd1 126.6(5) . 4_676 ?
C3 N4 C1 103.7(6) . . ?
C1 N4 Gd1 129.5(5) . 4_676 ?
O2 N2 C11 121.2(6) . . ?
C10 N2 O2 126.2(6) . . ?
C10 N2 C11 112.3(6) . . ?
N1 C10 C8 125.5(6) . . ?
N2 C10 N1 107.9(6) . . ?
N2 C10 C8 126.5(6) . . ?
C8 C9 C4 119.6(6) . . ?
C1 C2 N3 107.5(7) . . ?
O8 C30 C29 125.7(8) . . ?
O8 C30 C31 113.8(8) . . ?
C29 C30 C31 120.5(8) . . ?
C9 C4 N3 118.8(6) . . ?
C5 C4 N3 121.6(6) . . ?
C5 C4 C9 119.6(6) . . ?
N3 C3 N4 111.6(6) . . ?
C5 C6 C7 120.5(7) . . ?
C6 C7 C8 118.5(6) . . ?
N1 C14 C15 106.0(6) . . ?
N1 C14 C16 110.2(6) . . ?
N1 C14 C11 100.0(5) . . ?
C15 C14 C11 113.0(6) . . ?
C16 C14 C15 109.7(6) . . ?
C16 C14 C11 117.0(7) . . ?
C2 C1 N4 110.0(6) . . ?
O7 C27 C28 113.8(8) . . ?
O7 C27 C29 128.4(8) . . ?
C29 C27 C28 117.7(8) . . ?
C6 C5 C4 120.9(7) . . ?
F8 C23 C22 109.8(8) . . ?
F9 C23 F8 106.7(7) . . ?
F9 C23 C22 113.8(8) . . ?
F7 C23 F8 107.9(8) . . ?
F7 C23 F9 107.7(8) . . ?
F7 C23 C22 110.8(7) . . ?
O4 C20 C19 130.1(8) . . ?
O4 C20 C21 112.9(8) . . ?
C19 C20 C21 116.8(8) . . ?
N2 C11 C14 98.8(6) . . ?
N2 C11 C12 105.6(6) . . ?
C13 C11 N2 111.3(6) . . ?
C13 C11 C14 115.5(6) . . ?
C13 C11 C12 111.9(7) . . ?
C12 C11 C14 112.6(6) . . ?
O6 C25 C24 128.6(7) . . ?
O6 C25 C26 112.5(7) . . ?
C24 C25 C26 118.9(7) . . ?
O5 C22 C23 114.0(7) . . ?
O5 C22 C24 128.6(7) . . ?
C24 C22 C23 117.4(7) . . ?
O3 C17 C19 127.8(8) . . ?
O3 C17 C18 114.5(8) . . ?
C19 C17 C18 117.6(8) . . ?
C22 C24 C25 120.8(7) . . ?
F15 C28 C27 112.3(9) . . ?
F14 C28 F15 103.9(11) . . ?
F14 C28 C27 111.5(8) . . ?
F13 C28 F15 108.4(12) . . ?
F13 C28 C27 113.3(11) . . ?
F13 C28 F14 107.0(13) . . ?
C20 C19 C17 120.4(8) . . ?
F2 C18 F3 111.7(10) . . ?
F2 C18 F1 99.7(10) . . ?
F2 C18 C17 114.4(9) . . ?
F3 C18 F1 104.1(9) . . ?
F3 C18 C17 115.4(8) . . ?
F1 C18 C17 109.9(9) . . ?
F11 C26 F12 105.1(6) . . ?
F11 C26 C25 113.8(7) . . ?
F10 C26 F11 108.4(6) . . ?
F10 C26 F12 108.1(7) . . ?
F10 C26 C25 112.8(6) . . ?
F12 C26 C25 108.3(6) . . ?
C30 C29 C27 120.8(8) . . ?
F18 C31 C30 110.4(8) . . ?
F17 C31 F18 107.9(9) . . ?
F17 C31 C30 111.9(9) . . ?
F16 C31 F18 109.1(9) . . ?
F16 C31 F17 107.1(10) . . ?
F16 C31 C30 110.4(9) . . ?
C20 C21 F4 102.4(14) . . ?
F6 C21 C20 117.0(12) . . ?
F6 C21 F5 126.6(11) . . ?
F6 C21 F4 92.8(12) . . ?
F5 C21 C20 115.8(11) . . ?
F5 C21 F4 83.2(15) . . ?
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 O8 2.425(5) . ?
Gd1 O6 2.379(5) . ?
Gd1 O5 2.351(5) . ?
Gd1 O3 2.403(5) . ?
Gd1 O2 2.388(6) . ?
Gd1 O7 2.369(5) . ?
Gd1 O4 2.365(6) . ?
Gd1 N4 2.496(6) 4_575 ?
O8 C30 1.255(10) . ?
F11 C26 1.344(9) . ?
F10 C26 1.293(11) . ?
F8 C23 1.343(11) . ?
O6 C25 1.247(9) . ?
O5 C22 1.223(9) . ?
O1 N1 1.274(8) . ?
O3 C17 1.237(9) . ?
O2 N2 1.323(8) . ?
N1 C10 1.373(8) . ?
N1 C14 1.488(9) . ?
N3 C2 1.362(9) . ?
N3 C4 1.427(9) . ?
N3 C3 1.339(9) . ?
O7 C27 1.226(10) . ?
C8 C10 1.467(9) . ?
C8 C9 1.387(9) . ?
C8 C7 1.399(10) . ?
F9 C23 1.342(11) . ?
F12 C26 1.360(10) . ?
F7 C23 1.313(11) . ?
O4 C20 1.247(11) . ?
F18 C31 1.334(13) . ?
F17 C31 1.322(13) . ?
N4 C3 1.341(10) . ?
N4 C1 1.405(9) . ?
N2 C10 1.320(9) . ?
N2 C11 1.509(9) . ?
F2 C18 1.283(14) . ?
F3 C18 1.314(10) . ?
C9 C4 1.392(10) . ?
C2 C1 1.327(10) . ?
C30 C29 1.388(12) . ?
C30 C31 1.543(13) . ?
C4 C5 1.382(10) . ?
C6 C7 1.392(11) . ?
C6 C5 1.375(10) . ?
C14 C15 1.544(10) . ?
C14 C16 1.507(10) . ?
C14 C11 1.559(10) . ?
F1 C18 1.334(14) . ?
F16 C31 1.298(14) . ?
F15 C28 1.357(14) . ?
C27 C28 1.548(13) . ?
C27 C29 1.399(13) . ?
C13 C11 1.494(11) . ?
F14 C28 1.297(13) . ?
C23 C22 1.543(12) . ?
C20 C19 1.370(14) . ?
C20 C21 1.536(14) . ?
F6 C21 1.220(18) . ?
C11 C12 1.542(11) . ?
F5 C21 1.276(16) . ?
C25 C24 1.392(11) . ?
C25 C26 1.528(11) . ?
C22 C24 1.383(11) . ?
C17 C19 1.417(13) . ?
C17 C18 1.502(12) . ?
F13 C28 1.207(15) . ?
F4 C21 1.54(3) . ?
