#------------------------------------------------------------------------------
#$Date: 2020-12-09 05:02:21 +0200 (Wed, 09 Dec 2020) $
#$Revision: 259683 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/58/7705841.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_7705841
loop_
_publ_author_name
'Chen, Lu'
'Tan, Yu'
'Xu, Han'
'Wang, Kun'
'Chen, Zhou-Hui'
'Zheng, Nuan'
'Li, Yu-Qian'
'Lin, Li-Rong'
_publ_section_title
;
 Enhanced E/Z-photoisomerization and luminescence of
 stilbene derivative co-coordinated in di-β-diketonate lanthanide
 complexes.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16745
_journal_page_last               16761
_journal_paper_doi               10.1039/d0dt03383a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C49 H36 F9 Gd N4 O7'
_chemical_formula_sum            'C49 H36 F9 Gd N4 O7'
_chemical_formula_weight         1121.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-09-17 deposited with the CCDC.	2020-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.209(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.5151(6)
_cell_length_b                   9.7790(3)
_cell_length_c                   19.4887(4)
_cell_measurement_reflns_used    4060
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      61.8200
_cell_measurement_theta_min      3.6750
_cell_volume                     4583.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.1041
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14702
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        62.051
_diffrn_reflns_theta_max         62.051
_diffrn_reflns_theta_min         3.676
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.188
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       block
_exptl_crystal_F_000             2236
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.722
_refine_diff_density_min         -1.513
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         7154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.1011
_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)+(0.1909P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2623
_refine_ls_wR_factor_ref         0.3024
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4428
_reflns_number_total             7154
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03383a2.cif
_cod_data_source_block           exp_19520
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705841
_shelx_shelxl_version_number     2018/1
_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.
;
_shelx_estimated_absorpt_t_min   0.261
_shelx_estimated_absorpt_t_max   0.310
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Gd00 Gd 0.19999(2) 0.25225(7) 0.67822(3) 0.0518(3) Uani 1 1 d . . . . .
O1 O 0.1101(3) 0.1655(8) 0.6793(4) 0.0596(18) Uani 1 1 d . . . . .
O5 O 0.2690(3) 0.3458(8) 0.7691(4) 0.0624(19) Uani 1 1 d . . . . .
O3 O 0.2483(3) 0.4182(8) 0.6245(4) 0.0617(18) Uani 1 1 d . . . . .
O6 O 0.1865(3) 0.0674(9) 0.5987(3) 0.066(2) Uani 1 1 d . . . . .
F3 F -0.0216(3) 0.0441(9) 0.6040(4) 0.091(2) Uani 1 1 d . . . . .
O2 O 0.1373(3) 0.3442(8) 0.5805(3) 0.0560(17) Uani 1 1 d . . . . .
O4 O 0.2902(3) 0.1635(8) 0.6669(4) 0.0640(19) Uani 1 1 d . . . . .
F1 F 0.0127(3) 0.0834(12) 0.7095(4) 0.115(3) Uani 1 1 d . . . . .
F4 F 0.2958(4) 0.6772(10) 0.6429(5) 0.103(3) Uani 1 1 d . . . . .
F2 F 0.0453(3) -0.0753(10) 0.6586(7) 0.130(4) Uani 1 1 d . . . . .
F6 F 0.2810(5) 0.6144(10) 0.5383(4) 0.117(3) Uani 1 1 d . . . . .
O7 O 0.1950(4) 0.1337(10) 0.4916(4) 0.085(3) Uani 1 1 d . . . . .
N3 N 0.2192(4) 0.0391(10) 0.7634(5) 0.063(2) Uani 1 1 d . . . . .
N4 N 0.1587(4) 0.4858(11) 0.7116(4) 0.063(2) Uani 1 1 d . . . . .
N1 N 0.2219(4) 0.3371(11) 0.8558(4) 0.062(2) Uani 1 1 d . . . . .
H1A H 0.221467 0.346692 0.900561 0.074 Uiso 1 1 calc R U . . .
N2 N 0.1753(4) 0.2785(11) 0.8097(5) 0.061(2) Uani 1 1 d . . . . .
F5 F 0.3629(4) 0.6086(10) 0.5985(6) 0.123(3) Uani 1 1 d . . . . .
F9 F 0.1762(6) -0.1176(12) 0.4466(5) 0.140(4) Uani 1 1 d . . . . .
C28 C 0.1356(4) 0.5001(12) 0.7690(5) 0.060(3) Uani 1 1 d . . . . .
C5 C 0.0940(5) 0.5203(13) 0.4709(6) 0.069(3) Uani 1 1 d . . . . .
H5 H 0.124908 0.550331 0.504730 0.083 Uiso 1 1 calc R U . . .
C4 C 0.0683(4) 0.3952(12) 0.4813(5) 0.055(3) Uani 1 1 d . . . . .
C48 C 0.1850(4) 0.0516(12) 0.5341(6) 0.058(3) Uani 1 1 d . . . . .
C33 C 0.2664(4) 0.3775(13) 0.8303(5) 0.059(3) Uani 1 1 d . . . . .
C31 C 0.1455(6) 0.7270(13) 0.6919(7) 0.068(3) Uani 1 1 d . . . . .
H31 H 0.148366 0.804555 0.663434 0.081 Uiso 1 1 calc R U . . .
C9 C 0.0681(4) 0.1494(11) 0.6311(5) 0.052(2) Uani 1 1 d . . . . .
C8 C 0.0557(4) 0.2103(12) 0.5650(6) 0.056(3) Uani 1 1 d . . . . .
H8 H 0.023584 0.182152 0.532505 0.067 Uiso 1 1 calc R U . . .
F7 F 0.1941(6) -0.1889(12) 0.5489(6) 0.151(5) Uani 1 1 d . . . . .
C27 C 0.1258(5) 0.3704(13) 0.8051(6) 0.065(3) Uani 1 1 d . . . . .
H27A H 0.092299 0.324067 0.778822 0.078 Uiso 1 1 calc R U . . .
H27B H 0.119548 0.390882 0.852714 0.078 Uiso 1 1 calc R U . . .
C10 C 0.0250(5) 0.0487(14) 0.6491(7) 0.071(3) Uani 1 1 d . . . . .
C26 C 0.1632(5) 0.1428(13) 0.8397(6) 0.065(3) Uani 1 1 d . . . . .
H26A H 0.165312 0.151813 0.890706 0.078 Uiso 1 1 calc R U . . .
H26B H 0.125048 0.113194 0.818212 0.078 Uiso 1 1 calc R U . . .
C32 C 0.1637(4) 0.6013(13) 0.6745(6) 0.064(3) Uani 1 1 d . . . . .
H32 H 0.180504 0.594692 0.634608 0.077 Uiso 1 1 calc R U . . .
C29 C 0.1178(5) 0.6247(13) 0.7892(6) 0.066(3) Uani 1 1 d . . . . .
H29 H 0.101899 0.631637 0.829740 0.079 Uiso 1 1 calc R U . . .
C12 C 0.2978(5) 0.4404(13) 0.6229(6) 0.066(3) Uani 1 1 d . . . . .
C3 C 0.0237(5) 0.3569(16) 0.4312(6) 0.081(4) Uani 1 1 d . . . . .
H3 H 0.005377 0.273356 0.437064 0.097 Uiso 1 1 calc R U . . .
C6 C 0.0755(6) 0.5999(15) 0.4131(6) 0.077(3) Uani 1 1 d . . . . .
H6 H 0.093029 0.684360 0.406835 0.092 Uiso 1 1 calc R U . . .
C24 C 0.2220(5) -0.0629(14) 0.8757(6) 0.073(3) Uani 1 1 d . . . . .
H24 H 0.211623 -0.061099 0.920180 0.088 Uiso 1 1 calc R U . . .
C25 C 0.2044(4) 0.0374(12) 0.8258(5) 0.060(3) Uani 1 1 d . . . . .
C7 C 0.0908(4) 0.3147(11) 0.5459(5) 0.053(2) Uani 1 1 d . . . . .
C1 C 0.0308(5) 0.5540(14) 0.3644(6) 0.068(3) Uani 1 1 d . . . . .
H1 H 0.017891 0.607238 0.323760 0.082 Uiso 1 1 calc R U . . .
C30 C 0.1234(5) 0.7391(12) 0.7501(8) 0.066(3) Uani 1 1 d . . . . .
H30 H 0.111786 0.825961 0.763823 0.079 Uiso 1 1 calc R U . . .
C11 C 0.3096(5) 0.5821(15) 0.5994(7) 0.076(3) Uani 1 1 d . . . . .
C13 C 0.3416(5) 0.3506(15) 0.6413(7) 0.075(3) Uani 1 1 d . . . . .
H13 H 0.378026 0.383557 0.641170 0.090 Uiso 1 1 calc R U . . .
C23 C 0.2549(5) -0.1643(14) 0.8576(7) 0.077(3) Uani 1 1 d . . . . .
H23 H 0.268932 -0.232654 0.891051 0.093 Uiso 1 1 calc R U . . .
F8 F 0.1153(6) -0.1177(13) 0.5124(8) 0.170(5) Uani 1 1 d . . . . .
C49 C 0.1694(7) -0.0881(17) 0.5085(7) 0.089(4) Uani 1 1 d . . . . .
C21 C 0.2511(5) -0.0655(14) 0.7482(6) 0.071(3) Uani 1 1 d . . . . .
H21 H 0.262094 -0.066222 0.704050 0.085 Uiso 1 1 calc R U . . .
C14 C 0.3357(5) 0.2123(16) 0.6602(7) 0.072(3) Uani 1 1 d . . . . .
C2 C 0.0046(6) 0.4341(15) 0.3732(7) 0.082(4) Uani 1 1 d . . . . .
H2 H -0.026510 0.404672 0.339366 0.098 Uiso 1 1 calc R U . . .
C15 C 0.3854(5) 0.1211(17) 0.6730(7) 0.081(4) Uani 1 1 d . . . . .
C22 C 0.2680(7) -0.1698(15) 0.7938(7) 0.083(4) Uani 1 1 d . . . . .
H22 H 0.288505 -0.244601 0.780836 0.099 Uiso 1 1 calc R U . . .
C37 C 0.3981(6) 0.599(2) 0.9565(8) 0.101(5) Uani 1 1 d . . . . .
C34 C 0.3112(5) 0.4462(14) 0.8781(6) 0.070(3) Uani 1 1 d . . . . .
C16 C 0.3797(5) -0.0133(18) 0.6763(8) 0.091(4) Uani 1 1 d . . . . .
H16 H 0.343426 -0.051363 0.670757 0.109 Uiso 1 1 calc R U . . .
C36 C 0.3526(6) 0.5623(18) 0.9812(7) 0.098(5) Uani 1 1 d . . . . .
H36 H 0.350217 0.589734 1.027266 0.118 Uiso 1 1 calc R U . . .
C35 C 0.3101(6) 0.4897(17) 0.9444(6) 0.084(4) Uani 1 1 d . . . . .
H35 H 0.279022 0.468305 0.964846 0.100 Uiso 1 1 calc R U . . .
C39 C 0.3560(6) 0.486(2) 0.8498(8) 0.128(8) Uani 1 1 d . . . . .
H39 H 0.357954 0.461695 0.803153 0.154 Uiso 1 1 calc R U . . .
C20 C 0.4384(7) 0.177(2) 0.6914(10) 0.116(6) Uani 1 1 d . . . . .
H20 H 0.443432 0.273493 0.695232 0.139 Uiso 1 1 calc R U . . .
C40 C 0.4430(8) 0.680(3) 1.0004(9) 0.134(8) Uani 1 1 d . . . . .
H40 H 0.435099 0.709992 1.043651 0.161 Uiso 1 1 calc R U . . .
C17 C 0.4244(8) -0.098(2) 0.6875(9) 0.114(5) Uani 1 1 d . . . . .
H17 H 0.418129 -0.193872 0.686161 0.137 Uiso 1 1 calc R U . . .
C38 C 0.3976(8) 0.561(3) 0.8896(9) 0.147(10) Uani 1 1 d . . . . .
H38 H 0.427822 0.589100 0.868885 0.176 Uiso 1 1 calc R U . . .
C19 C 0.4839(7) 0.089(3) 0.7041(10) 0.125(7) Uani 1 1 d . . . . .
H19 H 0.520378 0.126156 0.715402 0.150 Uiso 1 1 calc R U . . .
C18 C 0.4767(7) -0.053(3) 0.7004(11) 0.126(7) Uani 1 1 d . . . . .
H18 H 0.507478 -0.113656 0.706671 0.151 Uiso 1 1 calc R U . . .
C41 C 0.4888(9) 0.713(3) 0.9895(13) 0.161(11) Uani 1 1 d . . . . .
H41 H 0.496831 0.677445 0.947237 0.193 Uiso 1 1 calc R U . . .
C43 C 0.5250(12) 0.873(3) 1.0868(13) 0.203(16) Uani 1 1 d . . . . .
H43 H 0.489263 0.880258 1.098416 0.244 Uiso 1 1 calc R U . . .
C42 C 0.5320(10) 0.795(3) 1.0276(11) 0.151(10) Uani 1 1 d . . . . .
C45 C 0.6195(13) 0.940(4) 1.1073(13) 0.204(17) Uani 1 1 d . . . . .
H45 H 0.649592 0.990685 1.133464 0.245 Uiso 1 1 calc R U . . .
C46 C 0.6272(9) 0.871(3) 1.0506(12) 0.151(10) Uani 1 1 d . . . . .
H46 H 0.661985 0.873093 1.035952 0.181 Uiso 1 1 calc R U . . .
C44 C 0.5704(14) 0.940(4) 1.1284(12) 0.218(18) Uani 1 1 d . . . . .
H44 H 0.566545 0.985032 1.170470 0.262 Uiso 1 1 calc R U . . .
C47 C 0.5832(11) 0.797(3) 1.0144(14) 0.174(12) Uani 1 1 d . . . . .
H47 H 0.589892 0.743109 0.976513 0.208 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 0.0181 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'
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'
Gd Gd -8.8380 11.9157 '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'
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
O6 Gd00 O1 73.7(3) . . ?
O6 Gd00 O3 104.6(3) . . ?
O1 Gd00 O3 142.8(3) . . ?
O6 Gd00 O2 77.2(3) . . ?
O1 Gd00 O2 71.7(2) . . ?
O3 Gd00 O2 71.8(2) . . ?
O6 Gd00 O5 140.4(3) . . ?
O1 Gd00 O5 131.3(2) . . ?
O3 Gd00 O5 73.8(3) . . ?
O2 Gd00 O5 134.8(3) . . ?
O6 Gd00 O4 71.3(3) . . ?
O1 Gd00 O4 137.7(3) . . ?
O3 Gd00 O4 70.3(3) . . ?
O2 Gd00 O4 121.4(2) . . ?
O5 Gd00 O4 71.1(3) . . ?
O6 Gd00 N4 144.6(3) . . ?
O1 Gd00 N4 84.6(3) . . ?
O3 Gd00 N4 76.3(3) . . ?
O2 Gd00 N4 69.5(3) . . ?
O5 Gd00 N4 74.6(3) . . ?
O4 Gd00 N4 137.3(3) . . ?
O6 Gd00 N3 78.1(3) . . ?
O1 Gd00 N3 76.4(3) . . ?
O3 Gd00 N3 140.6(3) . . ?
O2 Gd00 N3 143.9(3) . . ?
O5 Gd00 N3 79.8(3) . . ?
O4 Gd00 N3 73.8(3) . . ?
N4 Gd00 N3 123.9(3) . . ?
O6 Gd00 N2 130.8(3) . . ?
O1 Gd00 N2 69.6(3) . . ?
O3 Gd00 N2 124.4(3) . . ?
O2 Gd00 N2 119.0(3) . . ?
O5 Gd00 N2 61.7(2) . . ?
O4 Gd00 N2 119.1(3) . . ?
N4 Gd00 N2 61.6(3) . . ?
N3 Gd00 N2 62.3(3) . . ?
C9 O1 Gd00 131.7(6) . . ?
C33 O5 Gd00 130.2(6) . . ?
C12 O3 Gd00 135.0(8) . . ?
C48 O6 Gd00 136.2(8) . . ?
C7 O2 Gd00 136.8(7) . . ?
C14 O4 Gd00 136.4(9) . . ?
C25 N3 C21 117.4(10) . . ?
C25 N3 Gd00 122.3(8) . . ?
C21 N3 Gd00 119.7(7) . . ?
C28 N4 C32 116.7(11) . . ?
C28 N4 Gd00 122.4(8) . . ?
C32 N4 Gd00 120.7(7) . . ?
C33 N1 N2 119.5(8) . . ?
C33 N1 H1A 120.3 . . ?
N2 N1 H1A 120.3 . . ?
N1 N2 C27 109.6(9) . . ?
N1 N2 C26 107.7(8) . . ?
C27 N2 C26 109.4(9) . . ?
N1 N2 Gd00 109.2(6) . . ?
C27 N2 Gd00 108.8(6) . . ?
C26 N2 Gd00 112.0(7) . . ?
N4 C28 C29 122.1(11) . . ?
N4 C28 C27 115.6(10) . . ?
C29 C28 C27 122.0(10) . . ?
C6 C5 C4 121.8(12) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C3 C4 C5 116.9(11) . . ?
C3 C4 C7 124.6(11) . . ?
C5 C4 C7 118.5(10) . . ?
O7 C48 O6 129.1(11) . . ?
O7 C48 C49 117.0(11) . . ?
O6 C48 C49 113.9(11) . . ?
O5 C33 N1 118.6(10) . . ?
O5 C33 C34 123.6(9) . . ?
N1 C33 C34 117.6(9) . . ?
C30 C31 C32 119.2(12) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
O1 C9 C8 129.3(10) . . ?
O1 C9 C10 114.1(9) . . ?
C8 C9 C10 116.7(10) . . ?
C9 C8 C7 120.6(9) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C28 C27 N2 109.6(9) . . ?
C28 C27 H27A 109.7 . . ?
N2 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
N2 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
F3 C10 F2 108.9(12) . . ?
F3 C10 F1 106.8(9) . . ?
F2 C10 F1 105.1(11) . . ?
F3 C10 C9 114.9(10) . . ?
F2 C10 C9 111.5(9) . . ?
F1 C10 C9 109.2(11) . . ?
C25 C26 N2 110.1(9) . . ?
C25 C26 H26A 109.6 . . ?
N2 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
N2 C26 H26B 109.6 . . ?
H26A C26 H26B 108.2 . . ?
N4 C32 C31 123.0(11) . . ?
N4 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
C30 C29 C28 119.5(11) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
O3 C12 C13 126.8(12) . . ?
O3 C12 C11 114.6(11) . . ?
C13 C12 C11 118.7(11) . . ?
C2 C3 C4 122.5(13) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C6 C1 118.2(13) . . ?
C5 C6 H6 120.9 . . ?
C1 C6 H6 120.9 . . ?
C23 C24 C25 116.8(11) . . ?
C23 C24 H24 121.6 . . ?
C25 C24 H24 121.6 . . ?
N3 C25 C24 123.0(11) . . ?
N3 C25 C26 117.8(9) . . ?
C24 C25 C26 119.0(10) . . ?
O2 C7 C8 124.2(9) . . ?
O2 C7 C4 118.9(9) . . ?
C8 C7 C4 117.0(9) . . ?
C2 C1 C6 121.7(11) . . ?
C2 C1 H1 119.2 . . ?
C6 C1 H1 119.2 . . ?
C31 C30 C29 119.4(11) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
F6 C11 F5 107.2(11) . . ?
F6 C11 F4 104.6(12) . . ?
F5 C11 F4 104.0(11) . . ?
F6 C11 C12 113.7(11) . . ?
F5 C11 C12 115.4(12) . . ?
F4 C11 C12 110.9(10) . . ?
C12 C13 C14 124.2(12) . . ?
C12 C13 H13 117.9 . . ?
C14 C13 H13 117.9 . . ?
C22 C23 C24 121.7(13) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
F9 C49 F7 105.2(13) . . ?
F9 C49 F8 107.9(14) . . ?
F7 C49 F8 98.4(15) . . ?
F9 C49 C48 116.9(14) . . ?
F7 C49 C48 115.2(12) . . ?
F8 C49 C48 111.4(12) . . ?
N3 C21 C22 122.4(11) . . ?
N3 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
O4 C14 C13 122.2(12) . . ?
O4 C14 C15 118.3(14) . . ?
C13 C14 C15 119.5(12) . . ?
C1 C2 C3 119.0(12) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C16 C15 C20 118.8(14) . . ?
C16 C15 C14 120.7(14) . . ?
C20 C15 C14 119.9(16) . . ?
C23 C22 C21 118.5(13) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C36 C37 C38 114.9(14) . . ?
C36 C37 C40 120.6(14) . . ?
C38 C37 C40 124.5(15) . . ?
C35 C34 C39 117.0(13) . . ?
C35 C34 C33 126.8(11) . . ?
C39 C34 C33 115.7(11) . . ?
C15 C16 C17 121.5(14) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C35 C36 C37 123.9(13) . . ?
C35 C36 H36 118.1 . . ?
C37 C36 H36 118.1 . . ?
C36 C35 C34 120.9(13) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C38 C39 C34 119.3(14) . . ?
C38 C39 H39 120.4 . . ?
C34 C39 H39 120.4 . . ?
C15 C20 C19 118(2) . . ?
C15 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C41 C40 C37 130(2) . . ?
C41 C40 H40 114.9 . . ?
C37 C40 H40 114.9 . . ?
C18 C17 C16 123.1(19) . . ?
C18 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
C37 C38 C39 123.9(15) . . ?
C37 C38 H38 118.1 . . ?
C39 C38 H38 118.1 . . ?
C20 C19 C18 121.1(18) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C17 C18 C19 116.4(17) . . ?
C17 C18 H18 121.8 . . ?
C19 C18 H18 121.8 . . ?
C40 C41 C42 133(2) . . ?
C40 C41 H41 113.7 . . ?
C42 C41 H41 113.7 . . ?
C44 C43 C42 121(3) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C47 C42 C41 123(3) . . ?
C47 C42 C43 115(2) . . ?
C41 C42 C43 122(2) . . ?
C46 C45 C44 122(2) . . ?
C46 C45 H45 118.9 . . ?
C44 C45 H45 118.9 . . ?
C45 C46 C47 118(2) . . ?
C45 C46 H46 121.2 . . ?
C47 C46 H46 121.2 . . ?
C45 C44 C43 119(3) . . ?
C45 C44 H44 120.7 . . ?
C43 C44 H44 120.7 . . ?
C42 C47 C46 126(3) . . ?
C42 C47 H47 117.1 . . ?
C46 C47 H47 117.1 . . ?
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
Gd00 O6 2.362(8) . ?
Gd00 O1 2.364(7) . ?
Gd00 O3 2.370(7) . ?
Gd00 O2 2.379(6) . ?
Gd00 O5 2.382(7) . ?
Gd00 O4 2.425(7) . ?
Gd00 N4 2.631(10) . ?
Gd00 N3 2.649(10) . ?
Gd00 N2 2.756(9) . ?
O1 C9 1.263(12) . ?
O5 C33 1.246(12) . ?
O3 C12 1.239(13) . ?
O6 C48 1.262(13) . ?
F3 C10 1.300(14) . ?
O2 C7 1.241(12) . ?
O4 C14 1.243(14) . ?
F1 C10 1.314(14) . ?
F4 C11 1.346(16) . ?
F2 C10 1.310(16) . ?
F6 C11 1.298(16) . ?
O7 C48 1.212(14) . ?
N3 C25 1.334(13) . ?
N3 C21 1.356(16) . ?
N4 C28 1.357(13) . ?
N4 C32 1.359(15) . ?
N1 C33 1.342(13) . ?
N1 N2 1.429(13) . ?
N1 H1A 0.8800 . ?
N2 C27 1.498(15) . ?
N2 C26 1.504(15) . ?
F5 C11 1.334(14) . ?
F9 C49 1.281(16) . ?
C28 C29 1.376(16) . ?
C28 C27 1.491(17) . ?
C5 C6 1.371(17) . ?
C5 C4 1.408(16) . ?
C5 H5 0.9500 . ?
C4 C3 1.369(16) . ?
C4 C7 1.497(15) . ?
C48 C49 1.479(19) . ?
C33 C34 1.459(16) . ?
C31 C30 1.35(2) . ?
C31 C32 1.372(17) . ?
C31 H31 0.9500 . ?
C9 C8 1.397(15) . ?
C9 C10 1.534(15) . ?
C8 C7 1.430(15) . ?
C8 H8 0.9500 . ?
F7 C49 1.331(19) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C26 C25 1.504(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C32 H32 0.9500 . ?
C29 C30 1.375(17) . ?
C29 H29 0.9500 . ?
C12 C13 1.379(18) . ?
C12 C11 1.505(18) . ?
C3 C2 1.365(19) . ?
C3 H3 0.9500 . ?
C6 C1 1.378(19) . ?
C6 H6 0.9500 . ?
C24 C23 1.367(18) . ?
C24 C25 1.390(16) . ?
C24 H24 0.9500 . ?
C1 C2 1.364(18) . ?
C1 H1 0.9500 . ?
C30 H30 0.9500 . ?
C13 C14 1.42(2) . ?
C13 H13 0.9500 . ?
C23 C22 1.344(18) . ?
C23 H23 0.9500 . ?
F8 C49 1.374(19) . ?
C21 C22 1.364(18) . ?
C21 H21 0.9500 . ?
C14 C15 1.492(18) . ?
C2 H2 0.9500 . ?
C15 C16 1.33(2) . ?
C15 C20 1.39(2) . ?
C22 H22 0.9500 . ?
C37 C36 1.347(19) . ?
C37 C38 1.35(2) . ?
C37 C40 1.48(2) . ?
C34 C35 1.364(16) . ?
C34 C39 1.378(18) . ?
C16 C17 1.36(2) . ?
C16 H16 0.9500 . ?
C36 C35 1.346(19) . ?
C36 H36 0.9500 . ?
C35 H35 0.9500 . ?
C39 C38 1.37(2) . ?
C39 H39 0.9500 . ?
C20 C19 1.39(3) . ?
C20 H20 0.9500 . ?
C40 C41 1.23(3) . ?
C40 H40 0.9500 . ?
C17 C18 1.33(3) . ?
C17 H17 0.9500 . ?
C38 H38 0.9500 . ?
C19 C18 1.40(3) . ?
C19 H19 0.9500 . ?
C18 H18 0.9500 . ?
C41 C42 1.42(3) . ?
C41 H41 0.9500 . ?
C43 C44 1.41(3) . ?
C43 C42 1.42(3) . ?
C43 H43 0.9500 . ?
C42 C47 1.33(3) . ?
C45 C46 1.34(4) . ?
C45 C44 1.34(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.37(3) . ?
C46 H46 0.9500 . ?
C44 H44 0.9500 . ?
C47 H47 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A O7 0.88 2.01 2.865(12) 162.3 4_566 yes
C27 H27A O1 0.99 2.59 3.131(14) 114.7 . yes
C32 H32 O3 0.95 2.43 3.041(15) 121.8 . yes
C29 H29 F9 0.95 2.63 3.124(15) 113.0 4_566 yes
C24 H24 F6 0.95 2.63 3.257(14) 123.5 4_566 yes
C21 H21 O4 0.95 2.50 3.005(15) 113.5 . yes
