#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/42/7124260.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_7124260
loop_
_publ_author_name
'Zhang, Jing'
'Li, Jing'
'Feng, Xin'
'Kong, Ming'
'Hu, Zhaobo'
'Zheng, You-Xuan'
'Song, You'
_publ_section_title
;
 Light-controlled efficient photoluminescence based on an europium
 β-diketonate with single-crystal-to-single-crystal [2+2] cycloaddition
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05227E
_journal_year                    2019
_chemical_formula_sum            'C110 H76 F18 Gd2 N4 O14'
_chemical_formula_weight         2334.24
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-07-05 deposited with the CCDC.    2019-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.7680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.1434(11)
_cell_length_b                   15.3452(13)
_cell_length_c                   23.763(2)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.54
_cell_volume                     4748.7(7)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            39575
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_min         2.051
_exptl_absorpt_coefficient_mu    1.490
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_description       block
_exptl_crystal_F_000             2332
_refine_diff_density_max         1.944
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         10877
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0590
_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)+(0.1014P)²+1.5200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1658
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8551
_reflns_number_total             10877
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc05227e2.cif
_cod_data_source_block           2a
_cod_original_cell_volume        4748.8(7)
_cod_database_code               7124260
_shelx_shelxl_version_number     2017/1
_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+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
C1 C 0.1254(5) 0.4430(4) 1.1408(2) 0.0355(13) Uani 1 1 d . .
H1 H 0.084812 0.423175 1.167346 0.043 Uiso 1 1 calc R U
C2 C 0.0984(4) 0.4225(4) 1.0825(2) 0.0276(11) Uani 1 1 d . .
C3 C 0.1622(4) 0.4547(3) 1.0432(2) 0.0253(11) Uani 1 1 d . .
C4 C 0.2481(4) 0.5066(4) 1.0635(2) 0.0309(12) Uani 1 1 d . .
H4 H 0.289046 0.528978 1.037919 0.037 Uiso 1 1 calc R U
C5 C 0.2716(5) 0.5243(4) 1.1198(3) 0.0380(14) Uani 1 1 d . .
H5 H 0.328719 0.558149 1.132675 0.046 Uiso 1 1 calc R U
C6 C 0.2103(5) 0.4916(5) 1.1580(3) 0.0445(16) Uani 1 1 d . .
H6 H 0.227817 0.503345 1.196524 0.053 Uiso 1 1 calc R U
C7 C 0.0120(4) 0.3725(4) 1.0619(2) 0.0306(12) Uani 1 1 d . .
H7 H -0.030639 0.352650 1.087326 0.037 Uiso 1 1 calc R U
C8 C -0.0117(4) 0.3519(4) 1.0056(2) 0.0279(12) Uani 1 1 d . .
H8 H -0.069693 0.318808 0.993278 0.033 Uiso 1 1 calc R U
C9 C 0.0536(4) 0.3818(3) 0.9658(2) 0.0223(10) Uani 1 1 d . .
C10 C 0.1371(4) 0.4325(3) 0.9853(2) 0.0234(10) Uani 1 1 d . .
H10 H 0.178593 0.452983 0.959423 0.028 Uiso 1 1 calc R U
C11 C 0.0359(4) 0.3561(3) 0.9044(2) 0.0220(10) Uani 1 1 d . .
C12 C -0.0571(4) 0.3159(4) 0.8817(3) 0.0326(14) Uani 1 1 d . .
H12 H -0.106428 0.305102 0.905421 0.039 Uiso 1 1 calc R U
C13 C -0.0770(4) 0.2924(4) 0.8261(3) 0.0349(14) Uani 1 1 d . .
C14 C -0.1835(4) 0.2589(6) 0.8026(3) 0.056(2) Uani 1 1 d . .
C15 C 0.1880(6) 0.1858(5) 1.0700(4) 0.060(2) Uani 1 1 d . U
H15 H 0.201633 0.243640 1.061982 0.072 Uiso 1 1 calc R U
C16 C 0.1691(5) 0.1291(5) 1.0269(3) 0.0465(15) Uani 1 1 d . U
C17 C 0.1485(5) 0.0434(6) 1.0396(3) 0.0589(19) Uani 1 1 d . U
C18 C 0.1456(5) 0.0143(7) 1.0985(4) 0.067(2) Uani 1 1 d . U
H18 H 0.130145 -0.042668 1.107599 0.080 Uiso 1 1 calc R U
C19 C 0.1657(6) 0.0725(7) 1.1353(4) 0.067(2) Uani 1 1 d . U
H19 H 0.166253 0.055539 1.172929 0.081 Uiso 1 1 calc R U
C20 C 0.1877(7) 0.1608(7) 1.1260(4) 0.074(2) Uani 1 1 d . U
H20 H 0.201206 0.200230 1.155808 0.088 Uiso 1 1 calc R U
C21 C 0.1690(5) 0.1558(5) 0.9698(3) 0.0443(16) Uani 1 1 d . U
H21 H 0.185008 0.212919 0.961273 0.053 Uiso 1 1 calc R U
C22 C 0.1447(4) 0.0958(4) 0.9274(3) 0.0349(14) Uani 1 1 d . .
C23 C 0.1241(5) 0.0094(5) 0.9415(3) 0.0452(16) Uani 1 1 d . U
H23 H 0.108317 -0.031270 0.912621 0.054 Uiso 1 1 calc R U
C24 C 0.1268(5) -0.0164(6) 0.9972(4) 0.060(2) Uani 1 1 d . U
H24 H 0.113885 -0.074142 1.005772 0.072 Uiso 1 1 calc R U
C25 C 0.1370(4) 0.1286(4) 0.8672(2) 0.0307(13) Uani 1 1 d . .
C26 C 0.0821(4) 0.0828(3) 0.8227(2) 0.0284(12) Uani 1 1 d . .
H26 H 0.048540 0.031861 0.830859 0.034 Uiso 1 1 calc R U
C27 C 0.0751(4) 0.1095(3) 0.7668(2) 0.0248(11) Uani 1 1 d . .
C28 C 0.0086(5) 0.0582(3) 0.7212(2) 0.0326(13) Uani 1 1 d . .
C29 C 0.6278(4) 0.3338(4) 1.0833(2) 0.0285(12) Uani 1 1 d . .
H29 H 0.600607 0.361701 1.112650 0.034 Uiso 1 1 calc R U
C30 C 0.5736(4) 0.3359(3) 1.0278(2) 0.0240(11) Uani 1 1 d . .
C31 C 0.6173(4) 0.2947(3) 0.9833(2) 0.0177(10) Uani 1 1 d . .
C32 C 0.7126(4) 0.2520(3) 0.9956(2) 0.0229(10) Uani 1 1 d . .
H32 H 0.741453 0.224916 0.966545 0.028 Uiso 1 1 calc R U
C33 C 0.7634(4) 0.2499(3) 1.0502(2) 0.0247(11) Uani 1 1 d . .
H33 H 0.826151 0.221328 1.057937 0.030 Uiso 1 1 calc R U
C34 C 0.7196(4) 0.2913(3) 1.0945(2) 0.0271(11) Uani 1 1 d . .
H34 H 0.753661 0.289600 1.131384 0.032 Uiso 1 1 calc R U
C35 C 0.4766(4) 0.3772(4) 1.0147(2) 0.0326(13) Uani 1 1 d . .
H35 H 0.448023 0.405304 1.043520 0.039 Uiso 1 1 calc R U
C36 C 0.4246(4) 0.3767(4) 0.9614(2) 0.0294(12) Uani 1 1 d . .
H36 H 0.360154 0.402622 0.954441 0.035 Uiso 1 1 calc R U
C37 C 0.4678(4) 0.3367(3) 0.9160(2) 0.0200(10) Uani 1 1 d . .
C38 C 0.5632(4) 0.2970(3) 0.9274(2) 0.0181(10) Uani 1 1 d . .
H38 H 0.592204 0.271407 0.897817 0.022 Uiso 1 1 calc R U
C39 C 0.4057(4) 0.3321(3) 0.8584(2) 0.0174(9) Uani 1 1 d . .
C40 C 0.4565(4) 0.3135(3) 0.8106(2) 0.0185(10) Uani 1 1 d . .
H40 H 0.527789 0.311498 0.814641 0.022 Uiso 1 1 calc R U
C41 C 0.4003(4) 0.2985(3) 0.7583(2) 0.0169(9) Uani 1 1 d . .
C42 C 0.4603(4) 0.2854(4) 0.7081(2) 0.0261(11) Uani 1 1 d . .
C43 C 0.0040(4) 0.3197(3) 0.6607(2) 0.0206(10) Uani 1 1 d . .
H43 H -0.037343 0.285646 0.680710 0.025 Uiso 1 1 calc R U
C44 C -0.0327(4) 0.3433(3) 0.6046(2) 0.0230(10) Uani 1 1 d . .
H44 H -0.097021 0.323990 0.588193 0.028 Uiso 1 1 calc R U
C45 C 0.0252(4) 0.3947(3) 0.5736(2) 0.0184(9) Uani 1 1 d . .
C46 C 0.1248(4) 0.4140(3) 0.5994(2) 0.0183(10) Uani 1 1 d . .
H46 H 0.169622 0.444203 0.579319 0.022 Uiso 1 1 calc R U
C47 C 0.1565(4) 0.3884(3) 0.65456(19) 0.0185(9) Uani 1 1 d . .
H47 H 0.223058 0.402136 0.670576 0.022 Uiso 1 1 calc R U
C48 C -0.0220(4) 0.4376(3) 0.5194(2) 0.0222(10) Uani 1 1 d . .
H48 H -0.082990 0.405644 0.502236 0.027 Uiso 1 1 calc R U
C49 C 0.0473(4) 0.4616(3) 0.4742(2) 0.0203(10) Uani 1 1 d . .
H49 H 0.119502 0.449673 0.488270 0.024 Uiso 1 1 calc R U
C50 C 0.0204(4) 0.4288(3) 0.4135(2) 0.0200(10) Uani 1 1 d . .
C51 C -0.0725(4) 0.3926(3) 0.3916(2) 0.0238(11) Uani 1 1 d . .
H51 H -0.116289 0.370063 0.415599 0.029 Uiso 1 1 calc R U
C52 C -0.0997(5) 0.3903(3) 0.3330(2) 0.0284(12) Uani 1 1 d . .
H52 H -0.163384 0.366866 0.318955 0.034 Uiso 1 1 calc R U
C53 C 0.0532(5) 0.4469(4) 0.3174(2) 0.0353(13) Uani 1 1 d . .
H53 H 0.098054 0.463758 0.292356 0.042 Uiso 1 1 calc R U
C54 C 0.0863(4) 0.4514(4) 0.3747(2) 0.0321(12) Uani 1 1 d . .
H54 H 0.152854 0.469670 0.387597 0.039 Uiso 1 1 calc R U
C55 C 0.1981(5) 0.5293(4) 0.8255(2) 0.0338(13) Uani 1 1 d . U
H55A H 0.143989 0.542700 0.847492 0.051 Uiso 1 1 calc R U
H55B H 0.220944 0.581907 0.809283 0.051 Uiso 1 1 calc R U
H55C H 0.254377 0.503095 0.849549 0.051 Uiso 1 1 calc R U
Gd1 Gd 0.16053(2) 0.31137(2) 0.79220(2) 0.01663(10) Uani 1 1 d . .
F1 F -0.2492(3) 0.2541(4) 0.84035(19) 0.096(2) Uani 1 1 d . .
F2 F -0.2290(4) 0.3103(4) 0.7623(3) 0.110(3) Uani 1 1 d . .
F3 F -0.1810(4) 0.1822(4) 0.7790(3) 0.097(2) Uani 1 1 d . .
F4 F -0.0564(3) 0.1104(2) 0.68899(17) 0.0499(10) Uani 1 1 d . .
F5 F 0.0651(3) 0.0187(2) 0.68610(17) 0.0513(11) Uani 1 1 d . .
F6 F -0.0483(3) -0.0045(2) 0.74140(15) 0.0419(9) Uani 1 1 d . .
F7 F 0.4343(3) 0.3450(2) 0.66790(14) 0.0409(8) Uani 1 1 d . .
F8 F 0.4390(3) 0.2079(2) 0.68283(14) 0.0367(8) Uani 1 1 d . .
F9 F 0.5615(2) 0.2880(3) 0.72185(15) 0.0503(10) Uani 1 1 d . .
N1 N 0.0966(3) 0.3445(3) 0.68662(17) 0.0180(8) Uani 1 1 d . .
N2 N -0.0415(4) 0.4191(3) 0.2958(2) 0.0351(11) Uani 1 1 d . .
O1 O 0.1066(3) 0.3703(2) 0.87621(15) 0.0266(8) Uani 1 1 d . .
O2 O -0.0188(3) 0.2952(2) 0.78758(16) 0.0267(8) Uani 1 1 d . .
O3 O 0.1809(3) 0.2001(2) 0.86057(17) 0.0328(9) Uani 1 1 d . .
O4 O 0.1185(3) 0.1744(2) 0.74721(16) 0.0258(8) Uani 1 1 d . .
O5 O 0.3119(2) 0.3449(2) 0.85534(15) 0.0243(8) Uani 1 1 d . .
O6 O 0.3042(3) 0.2920(2) 0.74422(15) 0.0234(8) Uani 1 1 d . .
O7 O 0.1603(3) 0.4693(2) 0.78048(16) 0.0256(8) Uani 1 1 d . U
H7A H 0.111(6) 0.500(5) 0.751(3) 0.08(3) Uiso 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 0.0033 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'
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'
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'
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
C6 C1 C2 120.2(5) . .
C6 C1 H1 119.9 . .
C2 C1 H1 119.9 . .
C7 C2 C1 123.1(5) . .
C7 C2 C3 118.8(5) . .
C1 C2 C3 118.1(5) . .
C4 C3 C10 122.6(5) . .
C4 C3 C2 119.2(5) . .
C10 C3 C2 118.2(5) . .
C5 C4 C3 120.8(5) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C4 C5 C6 119.8(6) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C1 C6 C5 121.8(6) . .
C1 C6 H6 119.1 . .
C5 C6 H6 119.1 . .
C8 C7 C2 122.3(5) . .
C8 C7 H7 118.9 . .
C2 C7 H7 118.9 . .
C7 C8 C9 119.5(5) . .
C7 C8 H8 120.2 . .
C9 C8 H8 120.2 . .
C10 C9 C8 118.6(5) . .
C10 C9 C11 119.3(4) . .
C8 C9 C11 122.0(5) . .
C9 C10 C3 122.4(4) . .
C9 C10 H10 118.8 . .
C3 C10 H10 118.8 . .
O1 C11 C12 123.0(5) . .
O1 C11 C9 116.9(5) . .
C12 C11 C9 120.1(4) . .
C13 C12 C11 122.1(5) . .
C13 C12 H12 119.0 . .
C11 C12 H12 119.0 . .
O2 C13 C12 129.5(6) . .
O2 C13 C14 111.1(5) . .
C12 C13 C14 119.4(5) . .
F3 C14 F2 105.2(6) . .
F3 C14 F1 107.2(7) . .
F2 C14 F1 104.5(6) . .
F3 C14 C13 112.7(6) . .
F2 C14 C13 111.6(7) . .
F1 C14 C13 114.9(5) . .
C16 C15 C20 121.9(9) . .
C16 C15 H15 119.0 . .
C20 C15 H15 119.0 . .
C15 C16 C17 118.2(7) . .
C15 C16 C21 121.2(8) . .
C17 C16 C21 120.5(7) . .
C24 C17 C16 120.4(7) . .
C24 C17 C18 118.0(8) . .
C16 C17 C18 121.6(9) . .
C19 C18 C17 114.7(10) . .
C19 C18 H18 122.7 . .
C17 C18 H18 122.7 . .
C18 C19 C20 127.1(9) . .
C18 C19 H19 116.4 . .
C20 C19 H19 116.4 . .
C15 C20 C19 116.4(9) . .
C15 C20 H20 121.8 . .
C19 C20 H20 121.8 . .
C22 C21 C16 118.6(7) . .
C22 C21 H21 120.7 . .
C16 C21 H21 120.7 . .
C21 C22 C23 119.6(6) . .
C21 C22 C25 116.9(6) . .
C23 C22 C25 123.4(6) . .
C24 C23 C22 121.3(8) . .
C24 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
C17 C24 C23 119.5(8) . .
C17 C24 H24 120.3 . .
C23 C24 H24 120.3 . .
O3 C25 C26 123.1(5) . .
O3 C25 C22 115.9(5) . .
C26 C25 C22 121.0(5) . .
C27 C26 C25 122.8(5) . .
C27 C26 H26 118.6 . .
C25 C26 H26 118.6 . .
O4 C27 C26 127.8(5) . .
O4 C27 C28 112.9(5) . .
C26 C27 C28 119.3(5) . .
F5 C28 F4 106.4(5) . .
F5 C28 F6 106.4(4) . .
F4 C28 F6 106.8(5) . .
F5 C28 C27 111.5(5) . .
F4 C28 C27 111.1(4) . .
F6 C28 C27 114.2(5) . .
C34 C29 C30 120.9(5) . .
C34 C29 H29 119.6 . .
C30 C29 H29 119.6 . .
C29 C30 C31 118.8(5) . .
C29 C30 C35 122.6(5) . .
C31 C30 C35 118.5(5) . .
C32 C31 C30 119.4(5) . .
C32 C31 C38 121.7(4) . .
C30 C31 C38 119.0(4) . .
C33 C32 C31 120.8(5) . .
C33 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
C32 C33 C34 119.7(5) . .
C32 C33 H33 120.2 . .
C34 C33 H33 120.2 . .
C29 C34 C33 120.5(5) . .
C29 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
C36 C35 C30 121.8(5) . .
C36 C35 H35 119.1 . .
C30 C35 H35 119.1 . .
C35 C36 C37 120.5(5) . .
C35 C36 H36 119.7 . .
C37 C36 H36 119.7 . .
C38 C37 C36 119.0(5) . .
C38 C37 C39 121.6(4) . .
C36 C37 C39 119.3(5) . .
C37 C38 C31 121.2(4) . .
C37 C38 H38 119.4 . .
C31 C38 H38 119.4 . .
O5 C39 C40 123.7(5) . .
O5 C39 C37 117.4(4) . .
C40 C39 C37 118.9(4) . .
C41 C40 C39 120.2(5) . .
C41 C40 H40 119.9 . .
C39 C40 H40 119.9 . .
O6 C41 C40 130.3(5) . .
O6 C41 C42 112.6(4) . .
C40 C41 C42 117.1(4) . .
F9 C42 F7 107.9(4) . .
F9 C42 F8 106.1(5) . .
F7 C42 F8 105.6(4) . .
F9 C42 C41 114.2(4) . .
F7 C42 C41 111.1(4) . .
F8 C42 C41 111.5(4) . .
N1 C43 C44 122.5(4) . .
N1 C43 H43 118.7 . .
C44 C43 H43 118.7 . .
C45 C44 C43 120.8(5) . .
C45 C44 H44 119.6 . .
C43 C44 H44 119.6 . .
C44 C45 C46 116.0(4) . .
C44 C45 C48 121.0(4) . .
C46 C45 C48 122.4(4) . .
C47 C46 C45 120.0(4) . .
C47 C46 H46 120.0 . .
C45 C46 H46 120.0 . .
N1 C47 C46 123.8(4) . .
N1 C47 H47 118.1 . .
C46 C47 H47 118.1 . .
C45 C48 C49 119.1(4) . .
C45 C48 C49 114.2(4) . 3_566
C49 C48 C49 89.2(4) . 3_566
C45 C48 H48 110.9 . .
C49 C48 H48 110.9 . .
C49 C48 H48 110.9 3_566 .
C50 C49 C48 119.8(4) . .
C50 C49 C48 112.8(4) . 3_566
C48 C49 C48 90.8(4) . 3_566
C50 C49 H49 110.7 . .
C48 C49 H49 110.7 . .
C48 C49 H49 110.7 3_566 .
C51 C50 C54 116.7(5) . .
C51 C50 C49 124.9(4) . .
C54 C50 C49 117.3(5) . .
C50 C51 C52 118.9(5) . .
C50 C51 H51 120.5 . .
C52 C51 H51 120.5 . .
N2 C52 C51 124.5(5) . .
N2 C52 H52 117.7 . .
C51 C52 H52 117.7 . .
N2 C53 C54 123.0(5) . .
N2 C53 H53 118.5 . .
C54 C53 H53 118.5 . .
C53 C54 C50 120.1(5) . .
C53 C54 H54 119.9 . .
C50 C54 H54 119.9 . .
O7 C55 H55A 109.5 . .
O7 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
O7 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
O3 Gd1 O6 102.68(14) . .
O3 Gd1 O2 88.59(14) . .
O6 Gd1 O2 145.78(13) . .
O3 Gd1 O5 73.34(14) . .
O6 Gd1 O5 71.07(12) . .
O2 Gd1 O5 142.85(12) . .
O3 Gd1 O1 73.48(13) . .
O6 Gd1 O1 143.35(12) . .
O2 Gd1 O1 70.77(12) . .
O5 Gd1 O1 73.03(12) . .
O3 Gd1 O4 70.58(13) . .
O6 Gd1 O4 79.86(12) . .
O2 Gd1 O4 73.58(13) . .
O5 Gd1 O4 126.52(13) . .
O1 Gd1 O4 129.17(12) . .
O3 Gd1 O7 143.12(13) . .
O6 Gd1 O7 93.38(12) . .
O2 Gd1 O7 96.53(13) . .
O5 Gd1 O7 81.10(13) . .
O1 Gd1 O7 73.90(12) . .
O4 Gd1 O7 145.74(12) . .
O3 Gd1 N1 143.74(14) . .
O6 Gd1 N1 74.42(12) . .
O2 Gd1 N1 77.54(13) . .
O5 Gd1 N1 134.67(12) . .
O1 Gd1 N1 130.02(13) . .
O4 Gd1 N1 73.37(13) . .
O7 Gd1 N1 72.47(12) . .
C43 N1 C47 116.4(4) . .
C43 N1 Gd1 123.0(3) . .
C47 N1 Gd1 120.6(3) . .
C52 N2 C53 116.1(5) . .
C11 O1 Gd1 135.8(3) . .
C13 O2 Gd1 131.7(4) . .
C25 O3 Gd1 135.2(4) . .
C27 O4 Gd1 127.9(3) . .
C39 O5 Gd1 137.9(3) . .
C41 O6 Gd1 134.3(3) . .
C55 O7 Gd1 123.6(3) . .
C55 O7 H7A 110(5) . .
Gd1 O7 H7A 123(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.359(9) .
C1 C2 1.420(7) .
C1 H1 0.9300 .
C2 C7 1.402(8) .
C2 C3 1.424(7) .
C3 C4 1.411(8) .
C3 C10 1.414(7) .
C4 C5 1.361(8) .
C4 H4 0.9300 .
C5 C6 1.387(8) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.367(7) .
C7 H7 0.9300 .
C8 C9 1.436(7) .
C8 H8 0.9300 .
C9 C10 1.374(7) .
C9 C11 1.497(7) .
C10 H10 0.9300 .
C11 O1 1.237(6) .
C11 C12 1.410(8) .
C12 C13 1.361(8) .
C12 H12 0.9300 .
C13 O2 1.269(7) .
C13 C14 1.524(8) .
C14 F3 1.306(9) .
C14 F2 1.320(10) .
C14 F1 1.329(6) .
C15 C16 1.341(11) .
C15 C20 1.386(12) .
C15 H15 0.9300 .
C16 C17 1.384(11) .
C16 C21 1.418(9) .
C17 C24 1.364(12) .
C17 C18 1.475(10) .
C18 C19 1.253(12) .
C18 H18 0.9300 .
C19 C20 1.410(13) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.369(10) .
C21 H21 0.9300 .
C22 C23 1.403(9) .
C22 C25 1.507(7) .
C23 C24 1.377(9) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 O3 1.260(7) .
C25 C26 1.389(8) .
C26 C27 1.381(7) .
C26 H26 0.9300 .
C27 O4 1.267(6) .
C27 C28 1.518(8) .
C28 F5 1.334(6) .
C28 F4 1.335(7) .
C28 F6 1.347(6) .
C29 C34 1.366(8) .
C29 C30 1.412(7) .
C29 H29 0.9300 .
C30 C31 1.419(7) .
C30 C35 1.420(8) .
C31 C32 1.408(7) .
C31 C38 1.421(7) .
C32 C33 1.376(7) .
C32 H32 0.9300 .
C33 C34 1.416(8) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 C36 1.356(8) .
C35 H35 0.9300 .
C36 C37 1.425(7) .
C36 H36 0.9300 .
C37 C38 1.387(7) .
C37 C39 1.497(7) .
C38 H38 0.9300 .
C39 O5 1.241(6) .
C39 C40 1.423(7) .
C40 C41 1.375(7) .
C40 H40 0.9300 .
C41 O6 1.267(6) .
C41 C42 1.529(7) .
C42 F9 1.327(6) .
C42 F7 1.333(6) .
C42 F8 1.346(6) .
C43 N1 1.343(6) .
C43 C44 1.402(7) .
C43 H43 0.9300 .
C44 C45 1.377(7) .
C44 H44 0.9300 .
C45 C46 1.401(7) .
C45 C48 1.504(6) .
C46 C47 1.378(6) .
C46 H46 0.9300 .
C47 N1 1.347(6) .
C47 H47 0.9300 .
C48 C49 1.544(6) .
C48 C49 1.594(7) 3_566
C48 H48 0.9800 .
C49 C50 1.522(7) .
C49 H49 0.9800 .
C50 C51 1.378(7) .
C50 C54 1.392(7) .
C51 C52 1.392(7) .
C51 H51 0.9300 .
C52 N2 1.320(7) .
C52 H52 0.9300 .
C53 N2 1.349(8) .
C53 C54 1.374(8) .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 O7 1.447(6) .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
Gd1 O3 2.347(4) .
Gd1 O6 2.353(3) .
Gd1 O2 2.358(4) .
Gd1 O5 2.381(4) .
Gd1 O1 2.385(3) .
Gd1 O4 2.389(4) .
Gd1 O7 2.439(4) .
Gd1 N1 2.586(4) .
O7 H7A 1.00(9) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168351006
