#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:36:46 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229141 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/12/7231229.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_7231229
loop_
_publ_author_name
'Li, Jing-Ming'
'Li, Rui'
'Li, Xia'
_publ_section_title
;
 Construction of metal--organic frameworks (MOFs) and highly luminescent
 Eu(iii)-MOF for the detection of inorganic ions and antibiotics in
 aqueous medium
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              4962
_journal_paper_doi               10.1039/C8CE00915E
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C66 H40 Gd2 N4 O15'
_chemical_formula_weight         1443.52
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-06-02 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.919(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0264(6)
_cell_length_b                   22.5481(9)
_cell_length_c                   19.4308(8)
_cell_measurement_reflns_used    3453
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.8776
_cell_measurement_theta_min      1.783
_cell_volume                     5706.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1080
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            76054
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    2.380
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         10047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0512P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                7479
_reflns_number_total             10047
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce00915e2.cif
_cod_data_source_block           111_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7231226--7231229.cif.'
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7231229
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Gd1 Gd 0.491107(19) 0.438362(10) 0.579327(12) 0.02772(9) Uani 1 1 d .
Gd2 Gd 0.131075(19) 0.457582(11) 1.005197(13) 0.02937(9) Uani 1 1 d .
C12 C 0.1398(4) 0.6520(2) 1.0117(2) 0.0302(12) Uani 1 1 d .
O6 O 0.1163(3) 0.51045(15) 0.89839(17) 0.0396(9) Uani 1 1 d .
N1 N 0.3347(3) 0.41004(17) 0.6571(2) 0.0338(10) Uani 1 1 d .
O12 O 0.6470(3) 0.37880(15) 0.60509(17) 0.0396(9) Uani 1 1 d .
O4 O 0.2110(3) 0.55638(15) 1.0242(2) 0.0478(10) Uani 1 1 d .
O3 O 0.0437(3) 0.56191(15) 1.02313(17) 0.0367(9) Uani 1 1 d .
N4 N 0.3192(3) 0.44218(17) 0.9753(2) 0.0380(11) Uani 1 1 d .
C25 C 0.3928(4) 0.4369(2) 1.0254(3) 0.0367(13) Uani 1 1 d .
O14 O 0.4373(3) 0.53035(15) 0.62316(18) 0.0407(9) Uani 1 1 d .
O5 O 0.2734(3) 0.65790(17) 1.09759(17) 0.0485(10) Uani 1 1 d .
O11 O 0.5615(3) 0.41735(17) 0.69070(18) 0.0455(10) Uani 1 1 d .
C20 C 0.1563(4) 0.2306(2) 0.9715(3) 0.0359(13) Uani 1 1 d .
H20 H 0.1357 0.2355 1.0168 0.043 Uiso 1 1 calc R
N2 N 0.4424(4) 0.32874(18) 0.5833(2) 0.0402(11) Uani 1 1 d .
O8 O 0.1555(3) 0.37328(15) 0.48973(17) 0.0460(10) Uani 1 1 d .
O7 O 0.0384(3) 0.44768(15) 1.10704(18) 0.0395(9) Uani 1 1 d .
O2 O 0.1390(3) 0.38229(16) 0.91443(18) 0.0447(10) Uani 1 1 d .
C33 C 0.0505(4) 0.5445(2) 0.8719(3) 0.0338(12) Uani 1 1 d .
C14 C 0.1545(4) 0.3410(2) 0.9572(3) 0.0373(13) Uani 1 1 d .
C36 C 0.2142(4) 0.6079(2) 0.7316(3) 0.0397(14) Uani 1 1 d .
O1 O 0.1556(3) 0.35131(15) 1.02145(17) 0.0391(9) Uani 1 1 d .
C62 C 0.1723(5) 0.2750(3) 0.6769(3) 0.0508(16) Uani 1 1 d .
H62 H 0.1110 0.2633 0.6965 0.061 Uiso 1 1 calc R
C13 C 0.1317(4) 0.5869(2) 1.0217(2) 0.0309(12) Uani 1 1 d .
C1 C 0.3074(4) 0.6344(2) 1.2118(3) 0.0347(13) Uani 1 1 d .
H1 H 0.3646 0.6138 1.1967 0.042 Uiso 1 1 calc R
O15 O 0.3112(3) 0.59604(16) 0.7074(2) 0.0588(12) Uani 1 1 d .
C66 C 0.2819(5) 0.4478(2) 0.6934(3) 0.0440(15) Uani 1 1 d .
H66 H 0.3064 0.4864 0.6972 0.053 Uiso 1 1 calc R
C7 C 0.2117(4) 0.6852(2) 1.0480(3) 0.0363(13) Uani 1 1 d .
C29 C 0.5697(5) 0.4192(3) 1.0648(4) 0.0633(19) Uani 1 1 d .
H29 H 0.6377 0.4106 1.0548 0.076 Uiso 1 1 calc R
C35 C 0.1831(4) 0.5761(2) 0.7883(2) 0.0338(12) Uani 1 1 d .
H35 H 0.2293 0.5513 0.8112 0.041 Uiso 1 1 calc R
C26 C 0.3630(4) 0.4442(2) 1.0961(3) 0.0381(13) Uani 1 1 d .
C34 C 0.0836(4) 0.5811(2) 0.8111(2) 0.0305(12) Uani 1 1 d .
C46 C 0.4452(4) 0.5797(2) 0.5944(3) 0.0343(13) Uani 1 1 d .
C55 C 0.4970(5) 0.2891(2) 0.5496(3) 0.0522(16) Uani 1 1 d .
H55 H 0.5582 0.3013 0.5300 0.063 Uiso 1 1 calc R
N3 N 0.2631(3) 0.45552(18) 1.1093(2) 0.0362(11) Uani 1 1 d .
C15 C 0.1710(4) 0.2798(2) 0.9304(3) 0.0367(13) Uani 1 1 d .
C6 C 0.2422(4) 0.6611(2) 1.1649(3) 0.0329(12) Uani 1 1 d .
C24 C 0.4955(4) 0.4247(2) 1.0104(3) 0.0451(15) Uani 1 1 d .
C40 C 0.3761(4) 0.6422(2) 0.6925(3) 0.0369(13) Uani 1 1 d .
C45 C 0.4425(4) 0.6346(2) 0.6382(2) 0.0322(12) Uani 1 1 d .
C53 C 0.1256(4) 0.4263(2) 0.4579(3) 0.0409(14) Uani 1 1 d .
C60 C 0.2970(4) 0.3535(2) 0.6523(2) 0.0321(12) Uani 1 1 d .
C39 C 0.0155(4) 0.6191(2) 0.7780(3) 0.0396(13) Uani 1 1 d .
H39 H -0.0513 0.6230 0.7936 0.048 Uiso 1 1 calc R
C48 C 0.1971(4) 0.4713(2) 0.4472(3) 0.0357(13) Uani 1 1 d .
C2 C 0.2884(4) 0.6381(2) 1.2812(2) 0.0349(13) Uani 1 1 d .
C37 C 0.1470(5) 0.6457(3) 0.6984(3) 0.0528(16) Uani 1 1 d .
H37 H 0.1683 0.6674 0.6606 0.063 Uiso 1 1 calc R
C19 C 0.1721(4) 0.1746(2) 0.9458(3) 0.0373(13) Uani 1 1 d .
C27 C 0.4379(4) 0.4405(3) 1.1489(3) 0.0497(16) Uani 1 1 d .
C59 C 0.3552(4) 0.3104(2) 0.6139(2) 0.0351(13) Uani 1 1 d .
C18 C 0.2050(4) 0.1667(3) 0.8790(3) 0.0488(15) Uani 1 1 d .
H18 H 0.2159 0.1289 0.8616 0.059 Uiso 1 1 calc R
C11 C 0.0800(4) 0.6811(2) 0.9626(3) 0.0406(14) Uani 1 1 d .
H11 H 0.0293 0.6603 0.9385 0.049 Uiso 1 1 calc R
C61 C 0.2064(4) 0.3356(2) 0.6840(3) 0.0417(14) Uani 1 1 d .
O9 O 0.3333(3) 0.4399(2) 0.5188(2) 0.0584(12) Uani 1 1 d .
C16 C 0.2027(4) 0.2720(3) 0.8633(3) 0.0501(16) Uani 1 1 d .
H16 H 0.2113 0.3048 0.8349 0.060 Uiso 1 1 calc R
C21 C 0.3473(5) 0.4354(2) 0.9109(3) 0.0506(16) Uani 1 1 d .
H21 H 0.2975 0.4390 0.8764 0.061 Uiso 1 1 calc R
C38 C 0.0477(5) 0.6511(3) 0.7216(3) 0.0505(16) Uani 1 1 d .
H38 H 0.0022 0.6766 0.6991 0.061 Uiso 1 1 calc R
C10 C 0.0946(5) 0.7402(3) 0.9491(3) 0.0536(16) Uani 1 1 d .
H10 H 0.0553 0.7588 0.9151 0.064 Uiso 1 1 calc R
C32 C 0.2391(5) 0.4655(3) 1.1744(3) 0.0509(16) Uani 1 1 d .
H32 H 0.1710 0.4737 1.1841 0.061 Uiso 1 1 calc R
C44 C 0.5109(4) 0.6803(3) 0.6252(3) 0.0561(17) Uani 1 1 d .
H44 H 0.5558 0.6765 0.5887 0.067 Uiso 1 1 calc R
C63 C 0.2280(5) 0.2355(3) 0.6422(3) 0.0527(17) Uani 1 1 d .
H63 H 0.2055 0.1964 0.6394 0.063 Uiso 1 1 calc R
C9 C 0.1665(5) 0.7718(3) 0.9854(3) 0.0599(18) Uani 1 1 d .
H9 H 0.1754 0.8120 0.9766 0.072 Uiso 1 1 calc R
C57 C 0.3801(5) 0.2119(3) 0.5719(3) 0.0622(19) Uani 1 1 d .
H57 H 0.3592 0.1726 0.5673 0.075 Uiso 1 1 calc R
C8 C 0.2260(5) 0.7439(3) 1.0353(3) 0.0516(16) Uani 1 1 d .
H8 H 0.2755 0.7652 1.0599 0.062 Uiso 1 1 calc R
C58 C 0.3207(5) 0.2517(2) 0.6096(3) 0.0439(14) Uani 1 1 d .
C47 C 0.3071(4) 0.4694(2) 0.4681(3) 0.0382(13) Uani 1 1 d .
C28 C 0.5418(5) 0.4265(3) 1.1306(4) 0.067(2) Uani 1 1 d .
H28 H 0.5912 0.4223 1.1654 0.081 Uiso 1 1 calc R
C41 C 0.3789(5) 0.6927(3) 0.7323(3) 0.0582(17) Uani 1 1 d .
H41 H 0.3332 0.6971 0.7682 0.070 Uiso 1 1 calc R
C17 C 0.2214(5) 0.2160(3) 0.8387(3) 0.0593(18) Uani 1 1 d .
H17 H 0.2454 0.2113 0.7942 0.071 Uiso 1 1 calc R
C5 C 0.1548(4) 0.6891(3) 1.1860(3) 0.0491(15) Uani 1 1 d .
H5 H 0.1093 0.7058 1.1541 0.059 Uiso 1 1 calc R
C49 C 0.1586(5) 0.5226(3) 0.4154(3) 0.0559(17) Uani 1 1 d .
H49 H 0.2028 0.5541 0.4073 0.067 Uiso 1 1 calc R
C54 C 0.6359(4) 0.3875(2) 0.6685(3) 0.0361(13) Uani 1 1 d .
O10 O 0.5407(3) 0.41241(19) 0.46870(18) 0.0578(11) Uani 1 1 d .
C64 C 0.1530(5) 0.3779(3) 0.7216(3) 0.0513(16) Uani 1 1 d .
H64 H 0.0919 0.3680 0.7429 0.062 Uiso 1 1 calc R
C3 C 0.2021(5) 0.6676(3) 1.3029(3) 0.0566(17) Uani 1 1 d .
H3 H 0.1889 0.6709 1.3496 0.068 Uiso 1 1 calc R
C22 C 0.4487(5) 0.4231(3) 0.8919(4) 0.0616(19) Uani 1 1 d .
H22 H 0.4651 0.4183 0.8458 0.074 Uiso 1 1 calc R
C52 C 0.0242(5) 0.4323(3) 0.4373(4) 0.0630(19) Uani 1 1 d .
H52 H -0.0215 0.4013 0.4445 0.076 Uiso 1 1 calc R
C4 C 0.1358(5) 0.6919(3) 1.2552(3) 0.070(2) Uani 1 1 d .
H4 H 0.0767 0.7108 1.2700 0.084 Uiso 1 1 calc R
C42 C 0.4490(5) 0.7366(3) 0.7190(4) 0.072(2) Uani 1 1 d .
H42 H 0.4521 0.7701 0.7469 0.086 Uiso 1 1 calc R
C31 C 0.3095(5) 0.4643(3) 1.2291(3) 0.0621(18) Uani 1 1 d .
H31 H 0.2884 0.4723 1.2736 0.075 Uiso 1 1 calc R
O13 O 0.6313(3) 0.50109(18) 0.5669(3) 0.0683(13) Uani 1 1 d .
C23 C 0.5221(5) 0.4185(3) 0.9416(4) 0.0591(18) Uani 1 1 d .
H23 H 0.5899 0.4112 0.9300 0.071 Uiso 1 1 calc R
C30 C 0.4095(6) 0.4512(3) 1.2165(4) 0.063(2) Uani 1 1 d .
H30 H 0.4577 0.4496 1.2523 0.076 Uiso 1 1 calc R
C65 C 0.1910(5) 0.4336(3) 0.7266(3) 0.0568(17) Uani 1 1 d .
H65 H 0.1569 0.4622 0.7521 0.068 Uiso 1 1 calc R
C43 C 0.5145(5) 0.7313(3) 0.6648(4) 0.078(2) Uani 1 1 d .
H43 H 0.5606 0.7615 0.6548 0.094 Uiso 1 1 calc R
C51 C -0.0097(5) 0.4831(3) 0.4066(4) 0.075(2) Uani 1 1 d .
H51 H -0.0783 0.4870 0.3933 0.090 Uiso 1 1 calc R
C50 C 0.0568(6) 0.5274(3) 0.3957(4) 0.074(2) Uani 1 1 d .
H50 H 0.0338 0.5620 0.3745 0.088 Uiso 1 1 calc R
C56 C 0.4676(6) 0.2301(3) 0.5421(3) 0.069(2) Uani 1 1 d .
H56 H 0.5073 0.2038 0.5170 0.083 Uiso 1 1 calc R
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'
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
O13 Gd1 O10 80.04(16) . .
O13 Gd1 O9 128.35(15) . .
O10 Gd1 O9 78.18(14) . .
O13 Gd1 O14 74.97(13) . .
O10 Gd1 O14 130.09(13) . .
O9 Gd1 O14 84.54(14) . .
O13 Gd1 O11 85.64(15) . .
O10 Gd1 O11 132.80(13) . .
O9 Gd1 O11 141.00(14) . .
O14 Gd1 O11 87.66(13) . .
O13 Gd1 O12 73.04(13) . .
O10 Gd1 O12 79.17(12) . .
O9 Gd1 O12 144.64(13) . .
O14 Gd1 O12 130.71(12) . .
O11 Gd1 O12 53.64(11) . .
O13 Gd1 N2 141.99(14) . .
O10 Gd1 N2 81.81(15) . .
O9 Gd1 N2 79.27(15) . .
O14 Gd1 N2 140.04(13) . .
O11 Gd1 N2 82.66(14) . .
O12 Gd1 N2 70.90(13) . .
O13 Gd1 N1 145.37(15) . .
O10 Gd1 N1 134.18(14) . .
O9 Gd1 N1 67.22(13) . .
O14 Gd1 N1 76.61(12) . .
O11 Gd1 N1 73.80(13) . .
O12 Gd1 N1 113.04(12) . .
N2 Gd1 N1 63.45(13) . .
O13 Gd1 C54 77.88(15) . .
O10 Gd1 C54 106.00(15) . .
O9 Gd1 C54 153.40(15) . .
O14 Gd1 C54 109.88(15) . .
O11 Gd1 C54 26.80(13) . .
O12 Gd1 C54 26.84(13) . .
N2 Gd1 C54 75.47(15) . .
N1 Gd1 C54 93.75(14) . .
O7 Gd2 O3 70.94(12) . 3_567
O7 Gd2 O6 137.92(11) . .
O3 Gd2 O6 80.09(12) 3_567 .
O7 Gd2 O1 82.26(12) . .
O3 Gd2 O1 88.36(12) 3_567 .
O6 Gd2 O1 127.54(12) . .
O7 Gd2 O2 124.70(12) . .
O3 Gd2 O2 75.89(12) 3_567 .
O6 Gd2 O2 74.06(12) . .
O1 Gd2 O2 53.52(11) . .
O7 Gd2 O4 100.36(13) . .
O3 Gd2 O4 126.77(11) 3_567 .
O6 Gd2 O4 73.20(13) . .
O1 Gd2 O4 143.94(12) . .
O2 Gd2 O4 134.90(13) . .
O7 Gd2 N4 133.51(13) . .
O3 Gd2 N4 147.43(13) 3_567 .
O6 Gd2 N4 86.25(13) . .
O1 Gd2 N4 76.77(12) . .
O2 Gd2 N4 71.95(13) . .
O4 Gd2 N4 75.76(13) . .
O7 Gd2 N3 71.86(13) . .
O3 Gd2 N3 141.83(12) 3_567 .
O6 Gd2 N3 135.71(13) . .
O1 Gd2 N3 78.49(12) . .
O2 Gd2 N3 120.39(12) . .
O4 Gd2 N3 68.56(13) . .
N4 Gd2 N3 63.59(14) . .
O7 Gd2 O3 75.20(11) . .
O3 Gd2 O3 77.39(12) 3_567 .
O6 Gd2 O3 69.04(11) . .
O1 Gd2 O3 156.25(11) . .
O2 Gd2 O3 137.35(11) . .
O4 Gd2 O3 50.33(11) . .
N4 Gd2 O3 124.70(12) . .
N3 Gd2 O3 101.07(12) . .
O7 Gd2 C14 104.54(14) . .
O3 Gd2 C14 81.87(13) 3_567 .
O6 Gd2 C14 100.71(14) . .
O1 Gd2 C14 26.84(13) . .
O2 Gd2 C14 26.70(13) . .
O4 Gd2 C14 147.31(14) . .
N4 Gd2 C14 71.76(14) . .
N3 Gd2 C14 99.52(14) . .
O3 Gd2 C14 158.12(14) . .
O7 Gd2 C13 90.16(13) . .
O3 Gd2 C13 102.15(13) 3_567 .
O6 Gd2 C13 66.48(12) . .
O1 Gd2 C13 164.34(13) . .
O2 Gd2 C13 140.10(12) . .
O4 Gd2 C13 24.76(12) . .
N4 Gd2 C13 99.16(14) . .
N3 Gd2 C13 86.14(13) . .
O3 Gd2 C13 25.83(11) . .
C14 Gd2 C13 165.24(14) . .
O7 Gd2 Gd2 68.28(8) . 3_567
O3 Gd2 Gd2 41.11(8) 3_567 3_567
O6 Gd2 Gd2 69.80(8) . 3_567
O1 Gd2 Gd2 126.82(8) . 3_567
O2 Gd2 Gd2 110.35(8) . 3_567
O4 Gd2 Gd2 86.15(8) . 3_567
N4 Gd2 Gd2 153.45(9) . 3_567
N3 Gd2 Gd2 127.30(9) . 3_567
O3 Gd2 Gd2 36.28(8) . 3_567
C14 Gd2 Gd2 122.65(11) . 3_567
C13 Gd2 Gd2 61.39(10) . 3_567
C7 C12 C11 117.5(5) . .
C7 C12 C13 121.2(4) . .
C11 C12 C13 121.2(5) . .
C33 O6 Gd2 134.8(3) . .
C66 N1 C60 116.8(5) . .
C66 N1 Gd1 124.7(3) . .
C60 N1 Gd1 117.8(3) . .
C54 O12 Gd1 90.4(3) . .
C13 O4 Gd2 98.3(3) . .
C13 O3 Gd2 159.0(3) . 3_567
C13 O3 Gd2 90.0(3) . .
Gd2 O3 Gd2 102.61(12) 3_567 .
C21 N4 C25 117.8(5) . .
C21 N4 Gd2 121.0(4) . .
C25 N4 Gd2 121.1(3) . .
N4 C25 C24 122.1(5) . .
N4 C25 C26 118.3(5) . .
C24 C25 C26 119.6(5) . .
C46 O14 Gd1 126.6(3) . .
C6 O5 C7 117.4(4) . .
C54 O11 Gd1 94.7(3) . .
C19 C20 C15 120.3(5) . .
C55 N2 C59 118.2(5) . .
C55 N2 Gd1 120.2(4) . .
C59 N2 Gd1 121.3(3) . .
C19 O8 C53 115.8(4) 4_565 .
C33 O7 Gd2 139.2(3) 3_567 .
C14 O2 Gd2 92.5(3) . .
O7 C33 O6 125.7(5) 3_567 .
O7 C33 C34 117.3(5) 3_567 .
O6 C33 C34 117.0(5) . .
O2 C14 O1 120.8(5) . .
O2 C14 C15 118.3(5) . .
O1 C14 C15 120.9(5) . .
O2 C14 Gd2 60.8(3) . .
O1 C14 Gd2 60.1(3) . .
C15 C14 Gd2 177.6(4) . .
C37 C36 C35 120.3(5) . .
C37 C36 O15 122.6(5) . .
C35 C36 O15 116.9(5) . .
C14 O1 Gd2 93.0(3) . .
C63 C62 C61 120.7(5) . .
O4 C13 O3 120.1(5) . .
O4 C13 C12 119.5(5) . .
O3 C13 C12 120.2(4) . .
O4 C13 Gd2 57.0(3) . .
O3 C13 Gd2 64.1(3) . .
C12 C13 Gd2 165.6(3) . .
C6 C1 C2 120.3(5) . .
C40 O15 C36 119.6(4) . .
N1 C66 C65 124.0(5) . .
C8 C7 C12 121.9(5) . .
C8 C7 O5 118.6(5) . .
C12 C7 O5 119.5(5) . .
C28 C29 C24 120.3(6) . .
C36 C35 C34 120.2(5) . .
N3 C26 C27 122.0(5) . .
N3 C26 C25 118.5(5) . .
C27 C26 C25 119.6(5) . .
C35 C34 C39 119.9(5) . .
C35 C34 C33 119.3(5) . .
C39 C34 C33 120.8(5) . .
O14 C46 O10 125.2(5) . 3_666
O14 C46 C45 118.5(4) . .
O10 C46 C45 116.2(5) 3_666 .
N2 C55 C56 123.3(6) . .
C32 N3 C26 117.0(5) . .
C32 N3 Gd2 124.7(4) . .
C26 N3 Gd2 118.3(3) . .
C20 C15 C16 119.3(5) . .
C20 C15 C14 121.1(5) . .
C16 C15 C14 119.5(5) . .
C5 C6 C1 120.7(5) . .
C5 C6 O5 124.5(5) . .
C1 C6 O5 114.7(4) . .
C23 C24 C25 118.3(6) . .
C23 C24 C29 121.7(6) . .
C25 C24 C29 120.0(6) . .
O15 C40 C41 121.3(5) . .
O15 C40 C45 117.4(4) . .
C41 C40 C45 121.2(5) . .
C40 C45 C44 117.2(5) . .
C40 C45 C46 123.6(5) . .
C44 C45 C46 119.2(5) . .
C52 C53 C48 121.6(5) . .
C52 C53 O8 118.0(5) . .
C48 C53 O8 120.3(5) . .
N1 C60 C61 123.0(5) . .
N1 C60 C59 118.0(4) . .
C61 C60 C59 119.0(5) . .
C38 C39 C34 119.3(5) . .
C53 C48 C49 115.5(5) . .
C53 C48 C47 125.6(5) . .
C49 C48 C47 118.9(5) . .
C1 C2 C3 119.3(5) . .
C1 C2 C54 119.4(5) . 3_667
C3 C2 C54 121.3(5) . 3_667
C36 C37 C38 119.6(5) . .
C20 C19 C18 120.5(5) . .
C20 C19 O8 117.6(5) . 4_566
C18 C19 O8 121.9(5) . 4_566
C30 C27 C26 119.1(6) . .
C30 C27 C28 122.4(6) . .
C26 C27 C28 118.5(6) . .
N2 C59 C58 122.2(5) . .
N2 C59 C60 118.1(4) . .
C58 C59 C60 119.7(5) . .
C17 C18 C19 118.8(5) . .
C10 C11 C12 120.9(5) . .
C64 C61 C60 117.6(5) . .
C64 C61 C62 122.9(5) . .
C60 C61 C62 119.5(5) . .
C47 O9 Gd1 129.5(4) . .
C17 C16 C15 120.1(5) . .
N4 C21 C22 123.3(6) . .
C37 C38 C39 120.6(5) . .
C9 C10 C11 120.3(5) . .
N3 C32 C31 124.2(6) . .
C43 C44 C45 122.2(6) . .
C62 C63 C58 121.6(5) . .
C10 C9 C8 119.9(6) . .
C56 C57 C58 120.5(6) . .
C7 C8 C9 119.5(5) . .
C57 C58 C59 117.2(5) . .
C57 C58 C63 123.3(5) . .
C59 C58 C63 119.4(5) . .
O9 C47 O13 123.3(6) . 3_666
O9 C47 C48 119.3(5) . .
O13 C47 C48 117.4(5) 3_666 .
C29 C28 C27 122.1(6) . .
C42 C41 C40 120.2(6) . .
C16 C17 C18 121.0(5) . .
C6 C5 C4 118.5(5) . .
C50 C49 C48 121.6(6) . .
O12 C54 O11 121.3(5) . .
O12 C54 C2 119.7(5) . 3_667
O11 C54 C2 119.0(5) . 3_667
O12 C54 Gd1 62.8(3) . .
O11 C54 Gd1 58.5(3) . .
C2 C54 Gd1 177.4(4) 3_667 .
C46 O10 Gd1 156.0(4) 3_666 .
C65 C64 C61 119.2(6) . .
C4 C3 C2 119.6(5) . .
C23 C22 C21 118.9(6) . .
C51 C52 C53 120.7(6) . .
C3 C4 C5 121.5(6) . .
C43 C42 C41 120.4(6) . .
C30 C31 C32 119.2(6) . .
C47 O13 Gd1 153.0(4) 3_666 .
C22 C23 C24 119.6(6) . .
C31 C30 C27 118.5(6) . .
C64 C65 C66 119.4(6) . .
C42 C43 C44 118.9(6) . .
C50 C51 C52 119.4(7) . .
C51 C50 C49 121.2(7) . .
C57 C56 C55 118.6(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O13 2.326(4) .
Gd1 O10 2.329(4) .
Gd1 O9 2.352(4) .
Gd1 O14 2.353(3) .
Gd1 O11 2.384(3) .
Gd1 O12 2.479(3) .
Gd1 N2 2.553(4) .
Gd1 N1 2.635(4) .
Gd1 C54 2.787(5) .
Gd2 O7 2.345(3) .
Gd2 O3 2.375(4) 3_567
Gd2 O6 2.398(3) .
Gd2 O1 2.437(3) .
Gd2 O2 2.451(4) .
Gd2 O4 2.484(4) .
Gd2 N4 2.552(4) .
Gd2 N3 2.635(4) .
Gd2 O3 2.639(3) .
Gd2 C14 2.807(5) .
Gd2 C13 2.933(5) .
Gd2 Gd2 3.9165(5) 3_567
C12 C7 1.384(7) .
C12 C11 1.387(7) .
C12 C13 1.485(7) .
O6 C33 1.255(6) .
N1 C66 1.307(6) .
N1 C60 1.368(6) .
O12 C54 1.259(6) .
O4 C13 1.241(6) .
O3 C13 1.278(6) .
O3 Gd2 2.375(3) 3_567
N4 C21 1.317(7) .
N4 C25 1.362(7) .
C25 C24 1.400(7) .
C25 C26 1.442(8) .
O14 C46 1.251(6) .
O5 C6 1.378(6) .
O5 C7 1.390(6) .
O11 C54 1.261(6) .
C20 C19 1.375(7) .
C20 C15 1.382(7) .
N2 C55 1.322(7) .
N2 C59 1.354(6) .
O8 C19 1.394(6) 4_565
O8 C53 1.399(6) .
O7 C33 1.248(6) 3_567
O2 C14 1.262(6) .
C33 O7 1.248(6) 3_567
C33 C34 1.509(7) .
C14 O1 1.269(6) .
C14 C15 1.493(7) .
C36 C37 1.374(8) .
C36 C35 1.380(7) .
C36 O15 1.381(6) .
C62 C63 1.338(8) .
C62 C61 1.441(7) .
C1 C6 1.374(7) .
C1 C2 1.377(7) .
O15 C40 1.375(6) .
C66 C65 1.395(8) .
C7 C8 1.360(7) .
C29 C28 1.345(9) .
C29 C24 1.428(8) .
C35 C34 1.381(7) .
C26 N3 1.355(6) .
C26 C27 1.408(8) .
C34 C39 1.385(7) .
C46 O10 1.256(6) 3_666
C46 C45 1.502(7) .
C55 C56 1.391(8) .
N3 C32 1.327(7) .
C15 C16 1.383(7) .
C6 C5 1.371(7) .
C24 C23 1.392(8) .
C40 C41 1.377(7) .
C40 C45 1.386(7) .
C45 C44 1.387(7) .
C53 C52 1.380(8) .
C53 C48 1.396(7) .
C60 C61 1.400(7) .
C60 C59 1.448(7) .
C39 C38 1.384(7) .
C48 C49 1.400(7) .
C48 C47 1.484(7) .
C2 C3 1.378(7) .
C2 C54 1.493(7) 3_667
C37 C38 1.382(8) .
C19 C18 1.386(7) .
C19 O8 1.394(6) 4_566
C27 C30 1.392(9) .
C27 C28 1.439(9) .
C59 C58 1.401(7) .
C18 C17 1.378(8) .
C11 C10 1.372(7) .
C61 C64 1.395(8) .
O9 C47 1.232(6) .
C16 C17 1.373(8) .
C21 C22 1.405(8) .
C10 C9 1.364(8) .
C32 C31 1.392(8) .
C44 C43 1.385(8) .
C63 C58 1.420(8) .
C9 C8 1.383(8) .
C57 C56 1.351(8) .
C57 C58 1.399(8) .
C47 O13 1.251(6) 3_666
C41 C42 1.374(8) .
C5 C4 1.372(8) .
C49 C50 1.378(9) .
C54 C2 1.493(7) 3_667
O10 C46 1.256(6) 3_666
C64 C65 1.353(8) .
C3 C4 1.371(8) .
C22 C23 1.353(9) .
C52 C51 1.363(9) .
C42 C43 1.371(9) .
C31 C30 1.362(9) .
O13 C47 1.251(6) 3_666
C51 C50 1.341(9) .
