#------------------------------------------------------------------------------
#$Date: 2020-01-18 04:08:11 +0200 (Sat, 18 Jan 2020) $
#$Revision: 246991 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/97/7239771.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_7239771
loop_
_publ_author_name
'Duan, Lijuan'
'Zhang, Chengcheng'
'Cen, Peipei'
'Jin, Xiaoyong'
'Liang, Chen'
'Yang, Jinhui'
'Liu, Xiangyu'
_publ_section_title
;
 Stable Ln-MOFs as multi-responsive photoluminescence sensors for
 sensitively sensing Fe3+, Cr2O72-, and nitrofuran
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01995B
_journal_year                    2020
_chemical_formula_sum            'C45.5 H24 Gd2 N3.5 O16'
_chemical_formula_weight         1190.18
_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-2018/1
_audit_update_record
;
2019-11-21 deposited with the CCDC.	2020-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.640(4)
_cell_angle_beta                 104.331(5)
_cell_angle_gamma                93.532(4)
_cell_formula_units_Z            2
_cell_length_a                   11.5310(10)
_cell_length_b                   14.1029(12)
_cell_length_c                   15.0556(12)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.46
_cell_measurement_theta_min      3.03
_cell_volume                     2366.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26512
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        66.582
_diffrn_reflns_theta_max         66.582
_diffrn_reflns_theta_min         3.030
_exptl_absorpt_coefficient_mu    18.555
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       rod
_exptl_crystal_F_000             1155
_exptl_transmission_factor_max   0.753
_exptl_transmission_factor_min   0.394
_refine_diff_density_max         1.438
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         8103
_refine_ls_number_restraints     289
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0132P)²+43.4999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1630
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5746
_reflns_number_total             8103
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01995b10.cif
_cod_data_source_block           cu_180709a_a_sq
_cod_original_formula_sum        'C45.50 H24 Gd2 N3.50 O16'
_cod_database_code               7239771
_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.
;
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 0.18573(5) 0.27049(4) 0.75264(4) 0.02380(18) Uani 1 1 d . . . . .
Gd2 Gd 0.05686(5) 0.93881(4) 0.39603(4) 0.02169(17) Uani 1 1 d . . . . .
O1 O 0.3885(7) 0.1970(5) 0.7999(5) 0.0293(18) Uani 1 1 d . . . . .
O2 O 0.3656(7) 0.3201(6) 0.7108(6) 0.037(2) Uani 1 1 d . . . . .
O3 O 1.0015(6) 0.3237(6) 0.7933(6) 0.0318(19) Uani 1 1 d . . . . .
O4 O 0.9612(6) 0.2117(5) 0.6861(5) 0.0259(17) Uani 1 1 d . . . . .
O5 O 0.2810(7) 0.3197(6) 0.9113(5) 0.036(2) Uani 1 1 d . . . . .
O7 O 0.1961(8) 0.4372(6) 0.7577(6) 0.038(2) Uani 1 1 d . . . . .
O8 O 0.1970(10) 0.5130(7) 0.8891(7) 0.056(3) Uani 1 1 d . . . . .
O9 O 0.0270(7) 0.8288(5) 0.5058(5) 0.0253(16) Uani 1 1 d . . . . .
O10 O -0.0303(8) 0.8967(6) 0.6217(6) 0.0340(19) Uani 1 1 d . . . . .
O11 O -0.0122(7) 0.9646(6) 0.2373(5) 0.0313(18) Uani 1 1 d . . . . .
O12 O -0.1377(7) 0.8506(6) 0.1508(5) 0.0323(19) Uani 1 1 d . . . . .
O13 O 0.2536(6) 0.8768(6) 0.4515(5) 0.0313(18) Uani 1 1 d . . . . .
O14 O 0.2382(7) 0.9943(6) 0.3570(6) 0.035(2) Uani 1 1 d . . . . .
O15 O 0.8357(6) 0.8702(6) 0.3476(5) 0.0280(17) Uani 1 1 d . . . . .
O16 O 0.8733(6) 0.9858(5) 0.4514(5) 0.0247(16) Uani 1 1 d . . . . .
N1 N -0.0656(16) 0.6826(11) 0.9886(11) 0.082(4) Uani 1 1 d . U . . .
N2 N 0.6382(18) 1.2199(13) 0.2225(16) 0.109(6) Uani 1 1 d . U . . .
C1 C 0.4325(9) 0.2584(8) 0.7565(8) 0.027(3) Uani 1 1 d . . . . .
C2 C 0.5608(10) 0.2596(8) 0.7541(8) 0.026(2) Uani 1 1 d . . . . .
C3 C 0.6015(10) 0.3281(9) 0.6986(9) 0.032(3) Uani 1 1 d . . . . .
H3 H 0.548198 0.372459 0.667255 0.038 Uiso 1 1 calc R U . . .
C4 C 0.7173(10) 0.3310(8) 0.6896(9) 0.032(3) Uani 1 1 d . . . . .
C5 C 0.7977(9) 0.2688(8) 0.7388(7) 0.021(2) Uani 1 1 d . . . . .
C6 C 0.9287(10) 0.2704(7) 0.7395(7) 0.022(2) Uani 1 1 d . . . . .
O6 O 0.1129(8) 0.3212(6) 0.5976(5) 0.038(2) Uani 1 1 d . . . . .
C7 C 0.7563(9) 0.2020(8) 0.7933(8) 0.026(2) Uani 1 1 d . . . . .
H7 H 0.809669 0.158047 0.825305 0.032 Uiso 1 1 calc R U . . .
C8 C 0.6363(10) 0.1980(8) 0.8020(8) 0.029(3) Uani 1 1 d . . . . .
H8 H 0.609682 0.153225 0.840485 0.035 Uiso 1 1 calc R U . . .
C9 C 0.1767(11) 0.5068(9) 0.8038(8) 0.035(3) Uani 1 1 d . . . . .
C10 C 0.1279(11) 0.5895(9) 0.7478(9) 0.036(3) Uani 1 1 d . . . . .
C11 C 0.1672(14) 0.6104(10) 0.6697(10) 0.052(4) Uani 1 1 d . . . . .
H11 H 0.219762 0.569271 0.651276 0.062 Uiso 1 1 calc R U . . .
C12 C 0.1335(13) 0.6867(9) 0.6192(9) 0.045(4) Uani 1 1 d . . . . .
H12 H 0.162957 0.699021 0.566610 0.053 Uiso 1 1 calc R U . . .
C13 C 0.0553(12) 0.7481(9) 0.6439(8) 0.035(3) Uani 1 1 d . . . . .
C14 C 0.0165(12) 0.7299(9) 0.7238(9) 0.038(3) Uani 1 1 d . . . . .
H14 H -0.033301 0.772675 0.743347 0.046 Uiso 1 1 calc R U . . .
C15 C 0.0501(12) 0.6501(10) 0.7744(8) 0.040(3) Uani 1 1 d . . . . .
C16 C -0.0063(13) 0.6315(10) 0.8527(9) 0.042(3) Uani 1 1 d . . . . .
C17 C -0.0665(15) 0.5450(12) 0.8614(11) 0.059(4) Uani 1 1 d . . . . .
H17 H -0.068897 0.495393 0.817637 0.071 Uiso 1 1 calc R U . . .
C18 C -0.1225(17) 0.5286(12) 0.9305(12) 0.067(5) Uani 1 1 d . . . . .
H18 H -0.161139 0.468291 0.935834 0.080 Uiso 1 1 calc R U . . .
C19 C -0.1213(14) 0.6011(11) 0.9914(11) 0.054(4) Uani 1 1 d . U . . .
H19 H -0.163307 0.591173 1.037823 0.065 Uiso 1 1 calc R U . . .
C20 C -0.0051(17) 0.7030(12) 0.9181(11) 0.064(5) Uani 1 1 d . . . . .
H20 H 0.034869 0.763529 0.915784 0.077 Uiso 1 1 calc R U . . .
C21 C -0.0640(10) 0.9227(8) 0.1605(7) 0.026(2) Uani 1 1 d . . . . .
C22 C -0.0355(11) 0.9631(8) 0.0756(8) 0.031(3) Uani 1 1 d . . . . .
C23 C 0.0708(11) 1.0203(9) 0.0875(8) 0.034(3) Uani 1 1 d . . . . .
H23 H 0.118744 1.034937 0.147656 0.041 Uiso 1 1 calc R U . . .
C24 C -0.1076(13) 0.9436(9) -0.0113(9) 0.042(3) Uani 1 1 d . . . . .
C25 C 0.3008(10) 0.9345(8) 0.4049(8) 0.029(3) Uani 1 1 d . . . . .
C26 C 0.4305(9) 0.9316(8) 0.4026(8) 0.024(2) Uani 1 1 d . . . . .
C27 C 0.4768(10) 0.9943(8) 0.3502(8) 0.027(2) Uani 1 1 d . . . . .
H27 H 0.425872 1.038003 0.315152 0.033 Uiso 1 1 calc R U . . .
C28 C 0.5964(10) 0.9963(8) 0.3463(8) 0.030(3) Uani 1 1 d . . . . .
C29 C 0.6686(9) 0.9265(8) 0.3972(7) 0.023(2) Uani 1 1 d . . . . .
C30 C 0.6201(11) 0.8628(9) 0.4486(8) 0.031(3) Uani 1 1 d . . . . .
H30 H 0.668733 0.816484 0.481590 0.038 Uiso 1 1 calc R U . . .
C31 C 0.5016(10) 0.8647(9) 0.4534(8) 0.029(3) Uani 1 1 d . . . . .
H31 H 0.469576 0.821356 0.490382 0.035 Uiso 1 1 calc R U . . .
C32 C 0.6381(11) 1.0636(10) 0.2861(11) 0.045(3) Uani 1 1 d . . . . .
C33 C 0.7034(13) 1.0397(12) 0.2250(13) 0.065(5) Uani 1 1 d . . . . .
H33 H 0.729220 0.977078 0.224272 0.078 Uiso 1 1 calc R U . . .
C34 C 0.7319(17) 1.1039(14) 0.1654(15) 0.085(7) Uani 1 1 d . . . . .
H34 H 0.778393 1.084503 0.125283 0.102 Uiso 1 1 calc R U . . .
C35 C 0.6973(17) 1.1929(13) 0.1610(15) 0.079(5) Uani 1 1 d . U . . .
H35 H 0.713828 1.235121 0.116262 0.095 Uiso 1 1 calc R U . . .
C36 C 0.6080(15) 1.1591(12) 0.2874(15) 0.073(5) Uani 1 1 d . U . . .
H36 H 0.568418 1.181442 0.331058 0.088 Uiso 1 1 calc R U . . .
C48 C 0.7987(9) 0.9260(8) 0.3990(7) 0.022(2) Uani 1 1 d . . . . .
C49 C 0.0135(10) 0.8324(8) 0.5879(8) 0.029(3) Uani 1 1 d . . . . .
C42 C 0.749(3) 0.400(2) 0.6167(16) 0.030(3) Uani 0.576(13) 1 d . U P A 1
C43 C 0.852(2) 0.4474(16) 0.6317(18) 0.039(4) Uani 0.576(13) 1 d . U P A 1
H43 H 0.915251 0.433373 0.682748 0.047 Uiso 0.576(13) 1 calc R U P A 1
C44 C 0.871(3) 0.5229(19) 0.5695(19) 0.044(4) Uani 0.576(13) 1 d . U P A 1
H44 H 0.947394 0.557022 0.581179 0.053 Uiso 0.576(13) 1 calc R U P A 1
C45 C 0.789(3) 0.544(2) 0.5004(18) 0.040(4) Uani 0.576(13) 1 d . U P A 1
H45 H 0.803908 0.594787 0.462516 0.048 Uiso 0.576(13) 1 calc R U P A 1
N4 N 0.6798(19) 0.4949(15) 0.4808(15) 0.053(4) Uani 0.576(13) 1 d . U P A 1
C47 C 0.6575(19) 0.4201(15) 0.5387(14) 0.035(4) Uani 0.576(13) 1 d . U P A 1
H47 H 0.582456 0.384264 0.525064 0.042 Uiso 0.576(13) 1 calc R U P A 1
C42' C 0.759(3) 0.413(3) 0.646(2) 0.030(3) Uani 0.424(13) 1 d . U P A 2
C43' C 0.844(2) 0.411(2) 0.5955(19) 0.035(5) Uani 0.424(13) 1 d . U P A 2
H43' H 0.886809 0.355240 0.597510 0.041 Uiso 0.424(13) 1 calc R U P A 2
C44' C 0.872(3) 0.481(2) 0.545(2) 0.042(5) Uani 0.424(13) 1 d . U P A 2
H44' H 0.935528 0.473362 0.515542 0.050 Uiso 0.424(13) 1 calc R U P A 2
C45' C 0.814(4) 0.562(3) 0.533(3) 0.040(5) Uani 0.424(13) 1 d . U P A 2
H45' H 0.828136 0.607862 0.489760 0.048 Uiso 0.424(13) 1 calc R U P A 2
N4' N 0.733(3) 0.576(2) 0.586(2) 0.052(5) Uani 0.424(13) 1 d . U P A 2
C47' C 0.707(2) 0.503(2) 0.639(2) 0.035(4) Uani 0.424(13) 1 d . U P A 2
H47' H 0.649642 0.512626 0.673554 0.042 Uiso 0.424(13) 1 calc R U P A 2
C37 C -0.2449(15) 0.9014(15) -0.0293(13) 0.061(6) Uani 0.5 1 d G U P B -1
C38 C -0.2674(17) 0.8241(15) -0.0906(13) 0.073(7) Uani 0.5 1 d G U P B -1
H38 H -0.209431 0.809034 -0.122830 0.088 Uiso 0.5 1 calc R U P B -1
N3 N -0.375(2) 0.7687(12) -0.1047(12) 0.071(6) Uani 0.5 1 d G U P B -1
C39 C -0.4594(16) 0.7906(14) -0.0575(13) 0.077(7) Uani 0.5 1 d G U P B -1
H39 H -0.532733 0.752803 -0.067159 0.092 Uiso 0.5 1 calc R U P B -1
C40 C -0.4369(16) 0.8680(16) 0.0037(12) 0.075(7) Uani 0.5 1 d G U P B -1
H40 H -0.494883 0.883010 0.035975 0.089 Uiso 0.5 1 calc R U P B -1
C41 C -0.3297(19) 0.9234(13) 0.0178(11) 0.070(7) Uani 0.5 1 d G U P B -1
H41 H -0.314307 0.976231 0.059707 0.084 Uiso 0.5 1 calc R U P B -1
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'
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
O7 Gd1 O2 74.1(3) . .
O7 Gd1 O12 134.9(3) . 2_566
O2 Gd1 O12 133.1(3) . 2_566
O7 Gd1 O6 72.8(3) . .
O2 Gd1 O6 77.3(3) . .
O12 Gd1 O6 138.3(3) 2_566 .
O7 Gd1 O5 73.5(3) . .
O2 Gd1 O5 89.4(3) . .
O12 Gd1 O5 72.2(3) 2_566 .
O6 Gd1 O5 146.1(3) . .
O7 Gd1 O15 144.5(3) . 2_666
O2 Gd1 O15 89.5(3) . 2_666
O12 Gd1 O15 78.9(3) 2_566 2_666
O6 Gd1 O15 73.0(3) . 2_666
O5 Gd1 O15 138.8(3) . 2_666
O7 Gd1 O3 71.5(3) . 1_455
O2 Gd1 O3 145.5(3) . 1_455
O12 Gd1 O3 76.1(3) 2_566 1_455
O6 Gd1 O3 90.6(3) . 1_455
O5 Gd1 O3 82.9(3) . 1_455
O15 Gd1 O3 117.9(2) 2_666 1_455
O7 Gd1 O1 114.8(3) . .
O2 Gd1 O1 52.6(3) . .
O12 Gd1 O1 80.5(3) 2_566 .
O6 Gd1 O1 119.8(3) . .
O5 Gd1 O1 71.6(3) . .
O15 Gd1 O1 75.2(2) 2_666 .
O3 Gd1 O1 149.6(3) 1_455 .
O7 Gd1 O4 107.5(3) . 1_455
O2 Gd1 O4 143.3(3) . 1_455
O12 Gd1 O4 72.4(3) 2_566 1_455
O6 Gd1 O4 68.8(3) . 1_455
O5 Gd1 O4 126.7(3) . 1_455
O15 Gd1 O4 67.9(2) 2_666 1_455
O3 Gd1 O4 50.6(2) 1_455 1_455
O1 Gd1 O4 137.5(2) . 1_455
O7 Gd1 C1 94.5(3) . .
O2 Gd1 C1 26.7(3) . .
O12 Gd1 C1 106.4(3) 2_566 .
O6 Gd1 C1 99.5(3) . .
O5 Gd1 C1 78.8(3) . .
O15 Gd1 C1 82.1(3) 2_666 .
O3 Gd1 C1 159.6(3) 1_455 .
O1 Gd1 C1 26.0(3) . .
O4 Gd1 C1 149.7(3) 1_455 .
O7 Gd1 C6 89.0(3) . 1_455
O2 Gd1 C6 154.1(3) . 1_455
O12 Gd1 C6 72.6(3) 2_566 1_455
O6 Gd1 C6 79.1(3) . 1_455
O5 Gd1 C6 104.6(3) . 1_455
O15 Gd1 C6 93.6(3) 2_666 1_455
O3 Gd1 C6 24.6(3) 1_455 1_455
O1 Gd1 C6 152.4(3) . 1_455
O4 Gd1 C6 26.0(3) 1_455 1_455
C1 Gd1 C6 175.7(3) . 1_455
O9 Gd2 O11 139.6(3) . .
O9 Gd2 O10 133.9(3) . 2_576
O11 Gd2 O10 72.6(3) . 2_576
O9 Gd2 O14 129.9(3) . .
O11 Gd2 O14 78.2(3) . .
O10 Gd2 O14 78.2(3) 2_576 .
O9 Gd2 O4 77.3(3) . 2_666
O11 Gd2 O4 71.3(3) . 2_666
O10 Gd2 O4 143.9(3) 2_576 2_666
O14 Gd2 O4 94.7(3) . 2_666
O9 Gd2 O13 76.6(3) . .
O11 Gd2 O13 118.3(3) . .
O10 Gd2 O13 122.5(3) 2_576 .
O14 Gd2 O13 53.7(3) . .
O4 Gd2 O13 76.4(3) 2_666 .
O9 Gd2 O16 71.2(3) . 2_676
O11 Gd2 O16 145.4(3) . 2_676
O10 Gd2 O16 73.1(3) 2_576 2_676
O14 Gd2 O16 90.9(3) . 2_676
O4 Gd2 O16 142.9(3) 2_666 2_676
O13 Gd2 O16 77.7(2) . 2_676
O9 Gd2 O16 72.4(2) . 1_455
O11 Gd2 O16 100.0(3) . 1_455
O10 Gd2 O16 69.1(3) 2_576 1_455
O14 Gd2 O16 146.0(3) . 1_455
O4 Gd2 O16 117.1(2) 2_666 1_455
O13 Gd2 O16 141.6(2) . 1_455
O16 Gd2 O16 71.2(3) 2_676 1_455
O9 Gd2 O15 71.9(3) . 1_455
O11 Gd2 O15 73.4(3) . 1_455
O10 Gd2 O15 100.6(3) 2_576 1_455
O14 Gd2 O15 150.4(3) . 1_455
O4 Gd2 O15 68.6(2) 2_666 1_455
O13 Gd2 O15 136.9(3) . 1_455
O16 Gd2 O15 117.3(2) 2_676 1_455
O16 Gd2 O15 50.2(2) 1_455 1_455
O9 Gd2 C25 103.4(3) . .
O11 Gd2 C25 98.4(3) . .
O10 Gd2 C25 100.9(3) 2_576 .
O14 Gd2 C25 26.8(3) . .
O4 Gd2 C25 84.7(3) 2_666 .
O13 Gd2 C25 26.9(3) . .
O16 Gd2 C25 84.1(3) 2_676 .
O16 Gd2 C25 155.1(3) 1_455 .
O15 Gd2 C25 153.3(3) 1_455 .
O9 Gd2 C48 70.7(3) . 1_455
O11 Gd2 C48 85.9(3) . 1_455
O10 Gd2 C48 84.3(3) 2_576 1_455
O14 Gd2 C48 159.2(3) . 1_455
O4 Gd2 C48 92.8(3) 2_666 1_455
O13 Gd2 C48 147.1(3) . 1_455
O16 Gd2 C48 94.7(3) 2_676 1_455
O16 Gd2 C48 25.3(3) 1_455 1_455
O15 Gd2 C48 24.9(3) 1_455 1_455
C25 Gd2 C48 174.1(3) . 1_455
C1 O1 Gd1 90.1(6) . .
C1 O2 Gd1 97.3(6) . .
C6 O3 Gd1 97.1(6) . 1_655
C6 O4 Gd2 152.7(7) . 2_666
C6 O4 Gd1 90.5(6) . 1_655
Gd2 O4 Gd1 111.4(3) 2_666 1_655
C9 O7 Gd1 141.9(8) . .
C49 O9 Gd2 136.6(7) . .
C49 O10 Gd2 139.2(7) . 2_576
C21 O11 Gd2 142.8(7) . .
C21 O12 Gd1 135.9(7) . 2_566
C25 O13 Gd2 92.3(7) . .
C25 O14 Gd2 94.2(7) . .
C48 O15 Gd1 153.1(7) . 2_666
C48 O15 Gd2 95.0(6) . 1_655
Gd1 O15 Gd2 111.2(3) 2_666 1_655
C48 O16 Gd2 147.2(7) . 2_676
C48 O16 Gd2 95.3(6) . 1_655
Gd2 O16 Gd2 108.8(3) 2_676 1_655
C19 N1 C20 121.2(16) . .
C35 N2 C36 123.5(18) . .
O1 C1 O2 119.9(10) . .
O1 C1 C2 120.9(10) . .
O2 C1 C2 119.2(9) . .
O1 C1 Gd1 63.9(6) . .
O2 C1 Gd1 56.0(5) . .
C2 C1 Gd1 175.1(8) . .
C8 C2 C3 120.7(10) . .
C8 C2 C1 122.1(10) . .
C3 C2 C1 117.2(10) . .
C4 C3 C2 120.7(11) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C5 119.9(11) . .
C3 C4 C42' 117.3(19) . .
C5 C4 C42' 121.2(18) . .
C3 C4 C42 116.8(14) . .
C5 C4 C42 123.1(13) . .
C7 C5 C4 118.6(9) . .
C7 C5 C6 116.9(9) . .
C4 C5 C6 124.4(10) . .
O3 C6 O4 121.8(10) . .
O3 C6 C5 119.8(9) . .
O4 C6 C5 118.3(10) . .
O3 C6 Gd1 58.4(5) . 1_655
O4 C6 Gd1 63.5(5) . 1_655
C5 C6 Gd1 176.5(7) . 1_655
C5 C7 C8 121.6(10) . .
C5 C7 H7 119.2 . .
C8 C7 H7 119.2 . .
C2 C8 C7 118.4(10) . .
C2 C8 H8 120.8 . .
C7 C8 H8 120.8 . .
O8 C9 O7 126.2(12) . .
O8 C9 C10 119.2(12) . .
O7 C9 C10 114.6(11) . .
C11 C10 C15 118.6(11) . .
C11 C10 C9 118.8(11) . .
C15 C10 C9 122.5(11) . .
C12 C11 C10 122.3(12) . .
C12 C11 H11 118.9 . .
C10 C11 H11 118.9 . .
C11 C12 C13 120.3(12) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C12 C13 C14 118.5(11) . .
C12 C13 C49 121.7(11) . .
C14 C13 C49 119.8(11) . .
C15 C14 C13 120.6(11) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C14 C15 C10 119.6(11) . .
C14 C15 C16 116.5(11) . .
C10 C15 C16 123.8(11) . .
C17 C16 C20 117.2(13) . .
C17 C16 C15 122.0(13) . .
C20 C16 C15 120.7(13) . .
C18 C17 C16 122.5(16) . .
C18 C17 H17 118.8 . .
C16 C17 H17 118.8 . .
C19 C18 C17 118.3(16) . .
C19 C18 H18 120.8 . .
C17 C18 H18 120.8 . .
N1 C19 C18 122.5(14) . .
N1 C19 H19 118.7 . .
C18 C19 H19 118.7 . .
C16 C20 N1 118.2(15) . .
C16 C20 H20 120.9 . .
N1 C20 H20 120.9 . .
O12 C21 O11 125.0(10) . .
O12 C21 C22 117.8(10) . .
O11 C21 C22 117.2(10) . .
C24 C22 C23 120.1(11) . .
C24 C22 C21 122.8(10) . .
C23 C22 C21 117.0(10) . .
C22 C23 C24 120.7(11) . 2_575
C22 C23 H23 119.7 . .
C24 C23 H23 119.7 2_575 .
C22 C24 C23 119.1(12) . 2_575
C22 C24 C37 122.6(12) . .
C23 C24 C37 116.9(12) 2_575 .
O14 C25 O13 119.9(10) . .
O14 C25 C26 118.6(11) . .
O13 C25 C26 121.5(10) . .
O14 C25 Gd2 59.1(5) . .
O13 C25 Gd2 60.8(6) . .
C26 C25 Gd2 176.1(8) . .
C27 C26 C31 120.6(10) . .
C27 C26 C25 119.4(10) . .
C31 C26 C25 120.0(10) . .
C26 C27 C28 122.2(11) . .
C26 C27 H27 118.9 . .
C28 C27 H27 118.9 . .
C27 C28 C29 117.0(11) . .
C27 C28 C32 118.8(11) . .
C29 C28 C32 124.0(10) . .
C30 C29 C28 120.1(10) . .
C30 C29 C48 119.6(10) . .
C28 C29 C48 120.2(10) . .
C29 C30 C31 121.4(11) . .
C29 C30 H30 119.3 . .
C31 C30 H30 119.3 . .
C30 C31 C26 118.6(10) . .
C30 C31 H31 120.7 . .
C26 C31 H31 120.7 . .
C33 C32 C36 116.6(14) . .
C33 C32 C28 124.1(13) . .
C36 C32 C28 119.2(13) . .
C34 C33 C32 121.5(16) . .
C34 C33 H33 119.3 . .
C32 C33 H33 119.3 . .
C35 C34 C33 123.0(19) . .
C35 C34 H34 118.5 . .
C33 C34 H34 118.5 . .
N2 C35 C34 117.0(16) . .
N2 C35 H35 121.5 . .
C34 C35 H35 121.5 . .
N2 C36 C32 118.2(18) . .
N2 C36 H36 120.9 . .
C32 C36 H36 120.9 . .
O15 C48 O16 119.5(9) . .
O15 C48 C29 121.4(9) . .
O16 C48 C29 119.1(9) . .
O15 C48 Gd2 60.1(5) . 1_655
O16 C48 Gd2 59.4(5) . 1_655
C29 C48 Gd2 175.8(8) . 1_655
O10 C49 O9 125.9(10) . .
O10 C49 C13 119.7(10) . .
O9 C49 C13 114.4(10) . .
C43 C42 C47 119(3) . .
C43 C42 C4 121(2) . .
C47 C42 C4 119(2) . .
C42 C43 C44 120(3) . .
C42 C43 H43 120.1 . .
C44 C43 H43 120.1 . .
C45 C44 C43 122(3) . .
C45 C44 H44 118.9 . .
C43 C44 H44 118.9 . .
C44 C45 N4 120(3) . .
C44 C45 H45 120.0 . .
N4 C45 H45 120.0 . .
C45 N4 C47 120(2) . .
C42 C47 N4 119(2) . .
C42 C47 H47 120.5 . .
N4 C47 H47 120.5 . .
C43' C42' C47' 110(3) . .
C43' C42' C4 124(3) . .
C47' C42' C4 125(3) . .
C44' C43' C42' 126(4) . .
C44' C43' H43' 117.1 . .
C42' C43' H43' 117.1 . .
C43' C44' C45' 123(4) . .
C43' C44' H44' 118.7 . .
C45' C44' H44' 118.7 . .
C44' C45' N4' 117(4) . .
C44' C45' H45' 121.4 . .
N4' C45' H45' 121.4 . .
C45' N4' C47' 118(3) . .
N4' C47' C42' 125(3) . .
N4' C47' H47' 117.4 . .
C42' C47' H47' 117.4 . .
C38 C37 C41 120.0 . .
C38 C37 C24 111.1(15) . .
C41 C37 C24 128.1(14) . .
N3 C38 C37 120.0 . .
N3 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C38 N3 C39 120.0 . .
C40 C39 N3 120.0 . .
C40 C39 H39 120.0 . .
N3 C39 H39 120.0 . .
C39 C40 C41 120.0 . .
C39 C40 H40 120.0 . .
C41 C40 H40 120.0 . .
C40 C41 C37 120.0 . .
C40 C41 H41 120.0 . .
C37 C41 H41 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O7 2.346(8) .
Gd1 O2 2.380(8) .
Gd1 O12 2.382(7) 2_566
Gd1 O6 2.410(8) .
Gd1 O5 2.442(8) .
Gd1 O15 2.442(8) 2_666
Gd1 O3 2.506(7) 1_455
Gd1 O1 2.557(7) .
Gd1 O4 2.613(7) 1_455
Gd1 C1 2.847(10) .
Gd1 C6 2.921(10) 1_455
Gd2 O9 2.352(7) .
Gd2 O11 2.364(7) .
Gd2 O10 2.368(8) 2_576
Gd2 O14 2.397(7) .
Gd2 O4 2.416(7) 2_666
Gd2 O13 2.435(8) .
Gd2 O16 2.445(7) 2_676
Gd2 O16 2.579(7) 1_455
Gd2 O15 2.595(7) 1_455
Gd2 C25 2.787(11) .
Gd2 C48 2.982(10) 1_455
O1 C1 1.248(13) .
O2 C1 1.288(13) .
O3 C6 1.224(13) .
O4 C6 1.282(13) .
O7 C9 1.259(15) .
O8 C9 1.248(15) .
O9 C49 1.283(13) .
O10 C49 1.229(14) .
O11 C21 1.281(13) .
O12 C21 1.268(13) .
O13 C25 1.264(14) .
O14 C25 1.259(14) .
O15 C48 1.261(13) .
O16 C48 1.278(13) .
N1 C19 1.29(2) .
N1 C20 1.43(2) .
N2 C35 1.34(3) .
N2 C36 1.40(2) .
C1 C2 1.489(15) .
C2 C8 1.352(16) .
C2 C3 1.417(16) .
C3 C4 1.373(15) .
C3 H3 0.9500 .
C4 C5 1.397(16) .
C4 C42' 1.44(4) .
C4 C42 1.57(3) .
C5 C7 1.394(15) .
C5 C6 1.507(14) .
C7 C8 1.420(15) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C10 1.502(17) .
C10 C11 1.389(17) .
C10 C15 1.399(17) .
C11 C12 1.347(17) .
C11 H11 0.9500 .
C12 C13 1.398(16) .
C12 H12 0.9500 .
C13 C14 1.404(16) .
C13 C49 1.500(15) .
C14 C15 1.388(17) .
C14 H14 0.9500 .
C15 C16 1.501(16) .
C16 C17 1.39(2) .
C16 C20 1.40(2) .
C17 C18 1.37(2) .
C17 H17 0.9500 .
C18 C19 1.36(2) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.506(15) .
C22 C24 1.380(18) .
C22 C23 1.397(16) .
C23 C24 1.408(16) 2_575
C23 H23 0.9500 .
C24 C37 1.61(2) .
C25 C26 1.507(15) .
C26 C27 1.362(16) .
C26 C31 1.396(16) .
C27 C28 1.394(15) .
C27 H27 0.9500 .
C28 C29 1.432(16) .
C28 C32 1.461(17) .
C29 C30 1.373(16) .
C29 C48 1.495(14) .
C30 C31 1.388(16) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 C33 1.38(2) .
C32 C36 1.41(2) .
C33 C34 1.36(2) .
C33 H33 0.9500 .
C34 C35 1.34(2) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 H36 0.9500 .
C42 C43 1.30(4) .
C42 C47 1.41(4) .
C43 C44 1.47(3) .
C43 H43 0.9500 .
C44 C45 1.28(4) .
C44 H44 0.9500 .
C45 N4 1.37(4) .
C45 H45 0.9500 .
N4 C47 1.43(3) .
C47 H47 0.9500 .
C42' C43' 1.40(5) .
C42' C47' 1.43(5) .
C43' C44' 1.32(4) .
C43' H43' 0.9500 .
C44' C45' 1.36(6) .
C44' H44' 0.9500 .
C45' N4' 1.39(5) .
C45' H45' 0.9500 .
N4' C47' 1.39(4) .
C47' H47' 0.9500 .
C37 C38 1.3900 .
C37 C41 1.3900 .
C38 N3 1.3900 .
C38 H38 0.9500 .
N3 C39 1.3900 .
C39 C40 1.3900 .
C39 H39 0.9500 .
C40 C41 1.3900 .
C40 H40 0.9500 .
C41 H41 0.9500 .
