#------------------------------------------------------------------------------
#$Date: 2016-06-14 11:05:09 +0300 (Tue, 14 Jun 2016) $
#$Revision: 183456 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/55/7225524.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_7225524
loop_
_publ_author_name
'Tan, Qinghua'
'wang, yan-qin'
'Guo, Xiao Yu'
'Liu, Hou-Ting'
'Liu, Zhiliang'
_publ_section_title
;
 A gadolinium MOF acting as a multi-responsive and highly selective
 luminescent sensor for detecting o-, m- , p-nitrophenol and Fe3+ ions in
 aqueous phase
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA07244E
_journal_year                    2016
_chemical_formula_sum            'C105 H103 Gd6 N5 O68'
_chemical_formula_weight         3466.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-04 deposited with the CCDC.
2016-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                108.914(6)
_cell_angle_beta                 91.050(5)
_cell_angle_gamma                106.141(5)
_cell_formula_units_Z            1
_cell_length_a                   10.9788(5)
_cell_length_b                   15.8121(10)
_cell_length_c                   20.9085(13)
_cell_measurement_reflns_used    3457
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.2610
_cell_measurement_theta_min      4.2110
_cell_volume                     3274.8(4)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_sigmaI/netI    0.1656
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24460
_diffrn_reflns_theta_full        67.25
_diffrn_reflns_theta_max         67.25
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    20.186
_exptl_absorpt_correction_T_max  0.3323
_exptl_absorpt_correction_T_min  0.2950
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         1.667
_refine_diff_density_min         -1.521
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     826
_refine_ls_number_reflns         11716
_refine_ls_number_restraints     2282
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.1991
_reflns_number_gt                6413
_reflns_number_total             11716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra07244e2.cif
_cod_data_source_block           exp_6877
_cod_original_cell_volume        3274.8(3)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7225524
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.35278(7) 1.26867(5) 0.24132(4) 0.0356(2) Uani 1 1 d U . .
Gd2 Gd 0.92744(7) 1.01072(5) 0.26397(4) 0.0351(2) Uani 1 1 d U . .
Gd3 Gd 0.66266(7) 0.87652(5) 0.39887(4) 0.0400(2) Uani 1 1 d U . .
O1 O 0.6666(8) 0.9007(6) 0.2947(4) 0.0463(19) Uani 1 1 d U . .
O2 O 0.7004(8) 1.0012(6) 0.2388(5) 0.048(2) Uani 1 1 d U . .
O3 O 0.3025(8) 1.1066(5) 0.2157(5) 0.045(2) Uani 1 1 d U . .
O4 O 0.1118(8) 1.0048(6) 0.2082(5) 0.042(2) Uani 1 1 d U . .
O5 O 0.1347(8) 0.2414(6) 0.2412(5) 0.053(2) Uani 1 1 d U . .
O6 O -0.0554(8) 0.1456(6) 0.2375(5) 0.052(2) Uani 1 1 d U . .
O7 O -0.4473(8) 0.2320(6) 0.2200(5) 0.051(2) Uani 1 1 d U . .
O8 O -0.4332(8) 0.3794(6) 0.2490(5) 0.050(2) Uani 1 1 d U . .
O9 O 0.7253(8) 1.0385(5) 0.4314(5) 0.046(2) Uani 1 1 d U . .
O10 O 0.8759(8) 1.0864(6) 0.3693(5) 0.048(2) Uani 1 1 d U . .
O11 O 0.3451(9) 1.1464(7) 0.3911(5) 0.063(3) Uani 1 1 d U . .
H56 H 0.2896 1.0971 0.4009 0.075 Uiso 1 1 d R . .
O12 O 0.3832(8) 1.2609(6) 0.3478(5) 0.049(2) Uani 1 1 d U . .
O13 O 1.0072(8) 1.9302(6) 0.3238(5) 0.054(2) Uani 1 1 d U . .
O14 O 0.8733(9) 1.8905(6) 0.3944(6) 0.061(2) Uani 1 1 d U . .
O15 O 1.4511(8) 1.7733(6) 0.3883(5) 0.055(2) Uani 1 1 d U . .
O16 O 1.4567(8) 1.9171(6) 0.4025(5) 0.045(2) Uani 1 1 d U . .
O17 O 0.8643(9) 0.8474(6) 0.1873(5) 0.051(2) Uani 1 1 d U . .
O18 O 0.8630(9) 0.9452(6) 0.1342(5) 0.055(2) Uani 1 1 d U . .
O19 O 0.6895(9) 0.7873(6) -0.1183(5) 0.058(2) Uani 1 1 d U . .
O20 O 0.6876(9) 0.6428(6) -0.1693(5) 0.048(2) Uani 1 1 d U . .
O21 O 0.3372(11) 1.4138(7) 0.3239(5) 0.083(3) Uani 1 1 d U . .
H21A H 0.3721 1.4590 0.3103 0.125 Uiso 1 1 d R . .
H21C H 0.3755 1.4227 0.3623 0.125 Uiso 1 1 d R . .
O22 O 0.6587(13) 0.7309(8) 0.3105(7) 0.112(4) Uani 1 1 d U . .
H22A H 0.6447 0.7356 0.2719 0.169 Uiso 1 1 d R . .
H22C H 0.5990 0.6864 0.3151 0.169 Uiso 1 1 d R . .
O23 O 0.6983(11) 0.7693(7) 0.4535(6) 0.083(3) Uani 1 1 d U . .
H23A H 0.7087 0.7965 0.4965 0.124 Uiso 1 1 d R . .
H23B H 0.6340 0.7205 0.4426 0.124 Uiso 1 1 d R . .
O24 O 0.6348(9) 0.9355(6) 0.5152(5) 0.059(3) Uani 1 1 d U . .
H24B H 0.5750 0.8952 0.5242 0.089 Uiso 1 1 d R . .
H24C H 0.7038 0.9456 0.5395 0.089 Uiso 1 1 d R . .
O25 O 1.1054(7) 1.1276(5) 0.3447(5) 0.048(2) Uani 1 1 d U . .
H25B H 1.1547 1.1005 0.3561 0.072 Uiso 1 1 d R . .
H25C H 1.1465 1.1656 0.3261 0.072 Uiso 1 1 d R . .
O26 O 0.0683(13) 0.0503(9) 0.0760(7) 0.135(5) Uani 1 1 d U . .
H26C H 0.0210 0.0310 0.1032 0.162 Uiso 1 1 d R . .
H26D H 0.1311 0.0966 0.0991 0.162 Uiso 1 1 d R . .
O27 O 0.634(2) 0.5678(12) 0.3307(10) 0.226(7) Uani 1 1 d U . .
H27C H 0.6098 0.5153 0.2985 0.271 Uiso 1 1 d R . .
H27A H 0.7074 0.5771 0.3500 0.271 Uiso 1 1 d R . .
O28 O 0.6350(15) 0.0421(15) 0.1173(10) 0.239(12) Uani 1 1 d . . .
H28C H 0.6262 0.0410 0.1573 0.286 Uiso 1 1 d R . .
H28D H 0.6949 0.0189 0.1035 0.286 Uiso 1 1 d R . .
O29 O 0.079(2) 0.1125(17) 0.4676(11) 0.294(11) Uani 1 1 d U . .
H29C H 0.0554 0.1544 0.4581 0.353 Uiso 1 1 d R . .
H29B H 0.0237 0.0873 0.4893 0.353 Uiso 1 1 d R . .
O30 O 0.7135(13) 0.6797(9) 0.1904(7) 0.142(4) Uani 1 1 d U . .
H30C H 0.7606 0.7303 0.1867 0.171 Uiso 1 1 d R . .
H30A H 0.7555 0.6406 0.1848 0.171 Uiso 1 1 d R . .
O34 O 0.357(2) 0.4544(17) 0.4603(12) 0.293(9) Uani 1 1 d U . .
H34D H 0.4061 0.5095 0.4681 0.351 Uiso 1 1 d R . .
H34A H 0.3962 0.4236 0.4746 0.351 Uiso 1 1 d R . .
O31 O 0.3842(17) 0.5776(11) 0.3213(9) 0.196(6) Uani 1 1 d U . .
H31C H 0.4028 0.6297 0.3540 0.236 Uiso 1 1 d R . .
H31A H 0.4425 0.5766 0.2951 0.236 Uiso 1 1 d R . .
O32 O 0.519(2) 0.6164(14) 0.4517(11) 0.267(7) Uani 1 1 d U . .
H32A H 0.4982 0.5995 0.4091 0.320 Uiso 1 1 d R . .
H32B H 0.4679 0.6471 0.4686 0.320 Uiso 1 1 d R . .
O33 O 0.185(3) 0.3163(19) 0.4413(13) 0.347(10) Uani 1 1 d U . .
H33C H 0.1781 0.2654 0.4090 0.417 Uiso 1 1 d R . .
H33B H 0.1203 0.3351 0.4380 0.417 Uiso 1 1 d R . .
C1 C 0.6251(13) 0.9423(9) 0.2589(7) 0.043(2) Uani 1 1 d U . .
C2 C 0.4834(11) 0.9174(8) 0.2425(6) 0.035(2) Uani 1 1 d U . .
C3 C 0.4046(12) 0.8264(8) 0.2342(7) 0.041(2) Uani 1 1 d U . .
H3 H 0.4414 0.7812 0.2370 0.049 Uiso 1 1 calc R . .
C4 C 0.2758(12) 0.8039(8) 0.2221(7) 0.040(2) Uani 1 1 d U . .
C5 C 0.2222(12) 0.8687(8) 0.2134(7) 0.040(2) Uani 1 1 d U . .
H5 H 0.1341 0.8524 0.2032 0.048 Uiso 1 1 calc R . .
C6 C 0.2984(12) 0.9599(8) 0.2198(7) 0.040(2) Uani 1 1 d U . .
C7 C 0.4272(11) 0.9813(8) 0.2325(6) 0.036(2) Uani 1 1 d U . .
H7 H 0.4788 1.0400 0.2344 0.043 Uiso 1 1 calc R . .
C8 C 0.2350(12) 1.0311(8) 0.2152(7) 0.038(2) Uani 1 1 d U . .
C9 C 0.1938(12) 0.7091(8) 0.2188(7) 0.042(3) Uani 1 1 d U . .
C10 C 0.2416(14) 0.6390(8) 0.2148(7) 0.051(3) Uani 1 1 d U . .
H10 H 0.3287 0.6483 0.2127 0.062 Uiso 1 1 calc R . .
C11 C 0.1659(13) 0.5539(8) 0.2137(7) 0.051(3) Uani 1 1 d U . .
H11 H 0.2025 0.5059 0.2079 0.061 Uiso 1 1 calc R . .
C12 C 0.0433(12) 0.5364(8) 0.2205(7) 0.041(3) Uani 1 1 d U . .
C13 C -0.0116(12) 0.6053(8) 0.2227(7) 0.043(3) Uani 1 1 d U . .
H13 H -0.0992 0.5934 0.2241 0.052 Uiso 1 1 calc R . .
N2 N 0.0622(12) 0.6929(8) 0.2229(6) 0.062(3) Uani 1 1 d U . .
C15 C -0.0360(12) 0.4436(8) 0.2224(7) 0.044(3) Uani 1 1 d U . .
C16 C 0.0240(12) 0.3763(8) 0.2267(7) 0.043(2) Uani 1 1 d U . .
H16 H 0.1119 0.3893 0.2262 0.051 Uiso 1 1 calc R . .
C17 C -0.0473(12) 0.2907(8) 0.2317(7) 0.041(2) Uani 1 1 d U . .
C18 C -0.1786(12) 0.2720(8) 0.2327(7) 0.044(2) Uani 1 1 d U . .
H18 H -0.2270 0.2142 0.2341 0.053 Uiso 1 1 calc R . .
C19 C -0.2373(12) 0.3369(8) 0.2317(7) 0.044(3) Uani 1 1 d U . .
C20 C -0.1671(11) 0.4217(8) 0.2253(7) 0.044(2) Uani 1 1 d U . .
H20 H -0.2091 0.4645 0.2228 0.052 Uiso 1 1 calc R . .
C21 C 0.0180(13) 0.2223(9) 0.2367(8) 0.047(3) Uani 1 1 d U . .
C22 C -0.3817(12) 0.3137(9) 0.2329(7) 0.044(3) Uani 1 1 d U . .
C23 C 0.4191(13) 1.2114(9) 0.3779(7) 0.047(3) Uani 1 1 d U . .
C24 C 0.5614(12) 1.2318(9) 0.3936(7) 0.040(2) Uani 1 1 d U . .
C25 C 0.6434(12) 1.3189(8) 0.3995(7) 0.042(2) Uani 1 1 d U . .
H25 H 0.6111 1.3658 0.3957 0.050 Uiso 1 1 calc R . .
C26 C 0.7703(12) 1.3351(8) 0.4107(7) 0.041(2) Uani 1 1 d U . .
C27 C 0.8179(12) 1.2616(8) 0.4127(7) 0.045(3) Uani 1 1 d U . .
H27 H 0.9056 1.2716 0.4181 0.053 Uiso 1 1 calc R . .
C28 C 0.7365(12) 1.1759(8) 0.4068(7) 0.041(2) Uani 1 1 d U . .
C29 C 0.6073(12) 1.1619(8) 0.4004(7) 0.041(2) Uani 1 1 d U . .
H29 H 0.5511 1.1059 0.4006 0.049 Uiso 1 1 calc R . .
C30 C 0.7843(12) 1.0953(9) 0.4018(7) 0.043(2) Uani 1 1 d U . .
C31 C 0.8591(12) 1.4308(8) 0.4161(7) 0.044(3) Uani 1 1 d U . .
C32 C 0.8149(13) 1.5052(9) 0.4383(8) 0.052(3) Uani 1 1 d U . .
H32 H 0.7367 1.4990 0.4556 0.063 Uiso 1 1 calc R . .
C33 C 0.8826(13) 1.5870(9) 0.4357(8) 0.054(3) Uani 1 1 d U . .
H33 H 0.8487 1.6369 0.4503 0.065 Uiso 1 1 calc R . .
C34 C 0.9940(13) 1.6016(9) 0.4138(8) 0.048(3) Uani 1 1 d U . .
N1 N 1.0498(12) 1.5305(8) 0.3992(7) 0.062(3) Uani 1 1 d U . .
C36 C 0.9809(12) 1.4439(8) 0.3995(7) 0.047(3) Uani 1 1 d U . .
H36 H 1.0166 1.3949 0.3886 0.057 Uiso 1 1 calc R . .
C37 C 1.0601(12) 1.6948(9) 0.4048(7) 0.045(2) Uani 1 1 d U . .
C38 C 0.9907(12) 1.7511(8) 0.3944(7) 0.044(2) Uani 1 1 d U . .
H38 H 0.9029 1.7338 0.3958 0.053 Uiso 1 1 calc R . .
C39 C 1.0506(12) 1.8334(8) 0.3818(7) 0.042(2) Uani 1 1 d U . .
C40 C 1.1832(12) 1.8603(9) 0.3808(7) 0.045(3) Uani 1 1 d U . .
H40 H 1.2230 1.9141 0.3711 0.054 Uiso 1 1 calc R . .
C41 C 1.2558(12) 1.8076(8) 0.3941(7) 0.039(2) Uani 1 1 d U . .
C42 C 1.1934(12) 1.7256(8) 0.4076(7) 0.044(2) Uani 1 1 d U . .
H42 H 1.2415 1.6912 0.4187 0.052 Uiso 1 1 calc R . .
C43 C 0.9698(12) 1.8867(9) 0.3640(8) 0.046(3) Uani 1 1 d U . .
C44 C 1.3938(13) 1.8350(9) 0.3968(8) 0.048(3) Uani 1 1 d U . .
C45 C 0.8612(13) 0.8653(9) 0.1336(8) 0.052(3) Uani 1 1 d U . .
C46 C 0.8455(14) 0.7876(9) 0.0664(8) 0.055(3) Uani 1 1 d U . .
C47 C 0.7865(13) 0.7875(9) 0.0069(7) 0.052(3) Uani 1 1 d U . .
H47 H 0.7564 0.8371 0.0074 0.063 Uiso 1 1 calc R . .
C48 C 0.7730(14) 0.7150(9) -0.0518(8) 0.053(3) Uani 1 1 d U . .
C49 C 0.8212(14) 0.6419(9) -0.0524(8) 0.057(3) Uani 1 1 d U . .
H49 H 0.8106 0.5916 -0.0926 0.068 Uiso 1 1 calc R . .
C50 C 0.8842(15) 0.6431(10) 0.0055(8) 0.060(3) Uani 1 1 d U . .
C51 C 0.8951(15) 0.7169(10) 0.0632(8) 0.063(3) Uani 1 1 d U . .
H51 H 0.9387 0.7192 0.1026 0.076 Uiso 1 1 calc R . .
C52 C 0.7103(13) 0.7148(9) -0.1168(8) 0.046(3) Uani 1 1 d U . .
C53 C 0.9398(13) 0.5699(8) 0.0026(8) 0.065(3) Uani 1 1 d DU . .
C54 C 0.8848(11) 0.4783(7) -0.0347(6) 0.086(4) Uani 1 1 d DU . .
H54 H 0.8052 0.4601 -0.0597 0.104 Uiso 1 1 calc R . .
C55 C 1.0561(11) 0.5882(7) 0.0364(6) 0.088(3) Uani 0.50 1 d PRDU . 1
H55 H 1.0988 0.6500 0.0627 0.106 Uiso 0.50 1 d PR A 1
N3 N 1.0561(11) 0.5882(7) 0.0364(6) 0.088(3) Uani 0.50 1 d PU . 2
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'
O O 0.0492 0.0322 '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'
Gd Gd -8.8380 11.9157 '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
O12 Gd1 O5 94.2(3) . 1_565
O12 Gd1 O3 79.1(3) . .
O5 Gd1 O3 84.1(3) 1_565 .
O12 Gd1 O19 157.7(3) . 2_675
O5 Gd1 O19 86.1(3) 1_565 2_675
O3 Gd1 O19 78.7(3) . 2_675
O12 Gd1 O21 72.3(3) . .
O5 Gd1 O21 77.2(4) 1_565 .
O3 Gd1 O21 144.3(3) . .
O19 Gd1 O21 129.1(3) 2_675 .
O12 Gd1 O7 87.4(3) . 1_665
O5 Gd1 O7 157.8(3) 1_565 1_665
O3 Gd1 O7 74.4(3) . 1_665
O19 Gd1 O7 84.2(3) 2_675 1_665
O21 Gd1 O7 124.0(3) . 1_665
O12 Gd1 O8 95.1(3) . 1_665
O5 Gd1 O8 149.0(3) 1_565 1_665
O3 Gd1 O8 126.7(3) . 1_665
O19 Gd1 O8 96.1(3) 2_675 1_665
O21 Gd1 O8 77.5(3) . 1_665
O7 Gd1 O8 52.4(3) 1_665 1_665
O12 Gd1 O20 149.0(3) . 2_675
O5 Gd1 O20 79.2(3) 1_565 2_675
O3 Gd1 O20 129.4(3) . 2_675
O19 Gd1 O20 52.9(3) 2_675 2_675
O21 Gd1 O20 76.7(3) . 2_675
O7 Gd1 O20 110.1(3) 1_665 2_675
O8 Gd1 O20 77.6(3) 1_665 2_675
O12 Gd1 C52 173.0(4) . 2_675
O5 Gd1 C52 79.6(4) 1_565 2_675
O3 Gd1 C52 103.3(4) . 2_675
O19 Gd1 C52 26.3(3) 2_675 2_675
O21 Gd1 C52 102.9(4) . 2_675
O7 Gd1 C52 99.6(4) 1_665 2_675
O8 Gd1 C52 88.7(4) 1_665 2_675
O20 Gd1 C52 26.8(3) 2_675 2_675
O12 Gd1 C22 91.0(4) . 1_665
O5 Gd1 C22 173.9(3) 1_565 1_665
O3 Gd1 C22 100.0(3) . 1_665
O19 Gd1 C22 90.3(4) 2_675 1_665
O21 Gd1 C22 101.4(4) . 1_665
O7 Gd1 C22 25.7(3) 1_665 1_665
O8 Gd1 C22 26.7(3) 1_665 1_665
O20 Gd1 C22 94.7(3) 2_675 1_665
C52 Gd1 C22 95.0(4) 2_675 1_665
O10 Gd2 O6 88.1(3) . 1_665
O10 Gd2 O4 138.6(3) . 1_655
O6 Gd2 O4 85.4(3) 1_665 1_655
O10 Gd2 O13 83.2(3) . 1_545
O6 Gd2 O13 150.4(3) 1_665 1_545
O4 Gd2 O13 82.8(3) 1_655 1_545
O10 Gd2 O25 64.4(3) . .
O6 Gd2 O25 76.8(3) 1_665 .
O4 Gd2 O25 74.3(3) 1_655 .
O13 Gd2 O25 74.0(3) 1_545 .
O10 Gd2 O17 134.1(3) . .
O6 Gd2 O17 128.6(3) 1_665 .
O4 Gd2 O17 78.4(3) 1_655 .
O13 Gd2 O17 75.1(3) 1_545 .
O25 Gd2 O17 140.8(3) . .
O10 Gd2 O2 77.1(3) . .
O6 Gd2 O2 77.1(3) 1_665 .
O4 Gd2 O2 139.9(3) 1_655 .
O13 Gd2 O2 127.6(3) 1_545 .
O25 Gd2 O2 133.6(3) . .
O17 Gd2 O2 84.9(3) . .
O10 Gd2 O18 146.5(3) . .
O6 Gd2 O18 77.3(3) 1_665 .
O4 Gd2 O18 70.8(3) 1_655 .
O13 Gd2 O18 123.3(3) 1_545 .
O25 Gd2 O18 137.7(3) . .
O17 Gd2 O18 51.3(3) . .
O2 Gd2 O18 70.3(3) . .
O10 Gd2 C45 150.9(4) . .
O6 Gd2 C45 103.1(4) 1_665 .
O4 Gd2 C45 69.8(4) 1_655 .
O13 Gd2 C45 98.1(4) 1_545 .
O25 Gd2 C45 144.0(4) . .
O17 Gd2 C45 25.7(3) . .
O2 Gd2 C45 79.4(3) . .
O18 Gd2 C45 26.0(3) . .
O14 Gd3 O9 85.6(3) 1_545 .
O14 Gd3 O1 85.7(3) 1_545 .
O9 Gd3 O1 77.4(3) . .
O14 Gd3 O24 106.9(4) 1_545 .
O9 Gd3 O24 72.8(3) . .
O1 Gd3 O24 146.4(3) . .
O14 Gd3 O22 77.6(4) 1_545 .
O9 Gd3 O22 145.7(4) . .
O1 Gd3 O22 71.7(4) . .
O24 Gd3 O22 140.7(4) . .
O14 Gd3 O15 146.8(3) 1_545 1_445
O9 Gd3 O15 127.6(3) . 1_445
O1 Gd3 O15 102.4(3) . 1_445
O24 Gd3 O15 84.2(3) . 1_445
O22 Gd3 O15 74.7(4) . 1_445
O14 Gd3 O23 76.3(3) 1_545 .
O9 Gd3 O23 132.9(4) . .
O1 Gd3 O23 141.8(3) . .
O24 Gd3 O23 71.7(3) . .
O22 Gd3 O23 71.7(4) . .
O15 Gd3 O23 77.9(3) 1_445 .
O14 Gd3 O16 160.2(3) 1_545 1_445
O9 Gd3 O16 75.6(3) . 1_445
O1 Gd3 O16 84.4(3) . 1_445
O24 Gd3 O16 73.5(3) . 1_445
O22 Gd3 O16 115.1(4) . 1_445
O15 Gd3 O16 52.6(3) 1_445 1_445
O23 Gd3 O16 121.2(3) . 1_445
O14 Gd3 C44 172.9(4) 1_545 1_445
O9 Gd3 C44 101.4(3) . 1_445
O1 Gd3 C44 94.7(4) . 1_445
O24 Gd3 C44 76.6(4) . 1_445
O22 Gd3 C44 95.8(4) . 1_445
O15 Gd3 C44 26.4(3) 1_445 1_445
O23 Gd3 C44 99.4(4) . 1_445
O16 Gd3 C44 26.3(3) 1_445 1_445
C1 O1 Gd3 144.1(8) . .
C1 O2 Gd2 112.1(8) . .
C8 O3 Gd1 153.4(8) . .
C8 O4 Gd2 145.5(8) . 1_455
C21 O5 Gd1 175.5(10) . 1_545
C21 O6 Gd2 146.2(8) . 1_445
C22 O7 Gd1 95.2(7) . 1_445
C22 O8 Gd1 92.2(7) . 1_445
C30 O9 Gd3 132.2(8) . .
C30 O10 Gd2 142.8(9) . .
C23 O12 Gd1 140.9(9) . .
C43 O13 Gd2 138.2(8) . 1_565
C43 O14 Gd3 153.6(10) . 1_565
C44 O15 Gd3 96.5(8) . 1_665
C44 O16 Gd3 91.4(7) . 1_665
C45 O17 Gd2 96.0(8) . .
C45 O18 Gd2 89.8(9) . .
C52 O19 Gd1 93.9(9) . 2_675
C52 O20 Gd1 91.0(7) . 2_675
O2 C1 O1 121.3(13) . .
O2 C1 C2 121.3(12) . .
O1 C1 C2 117.4(11) . .
C7 C2 C3 118.5(11) . .
C7 C2 C1 121.2(11) . .
C3 C2 C1 120.2(10) . .
C4 C3 C2 120.9(11) . .
C5 C4 C3 119.4(11) . .
C5 C4 C9 120.8(12) . .
C3 C4 C9 119.8(11) . .
C4 C5 C6 121.2(12) . .
C7 C6 C5 118.5(11) . .
C7 C6 C8 122.0(11) . .
C5 C6 C8 119.4(11) . .
C6 C7 C2 121.3(11) . .
O3 C8 O4 125.3(11) . .
O3 C8 C6 118.1(11) . .
O4 C8 C6 116.5(10) . .
C10 C9 N2 117.6(12) . .
C10 C9 C4 122.4(12) . .
N2 C9 C4 119.9(11) . .
C9 C10 C11 121.6(14) . .
C12 C11 C10 123.2(13) . .
C11 C12 C13 117.5(11) . .
C11 C12 C15 121.9(11) . .
C13 C12 C15 120.5(12) . .
N2 C13 C12 120.9(12) . .
C13 N2 C9 119.0(12) . .
C20 C15 C16 117.2(11) . .
C20 C15 C12 122.8(11) . .
C16 C15 C12 119.9(11) . .
C17 C16 C15 121.0(11) . .
C18 C17 C16 119.1(11) . .
C18 C17 C21 121.1(11) . .
C16 C17 C21 119.8(11) . .
C19 C18 C17 121.0(11) . .
C18 C19 C20 120.1(12) . .
C18 C19 C22 119.4(11) . .
C20 C19 C22 120.3(11) . .
C15 C20 C19 121.5(11) . .
O5 C21 O6 123.9(11) . .
O5 C21 C17 121.3(11) . .
O6 C21 C17 114.8(11) . .
O7 C22 O8 120.2(12) . .
O7 C22 C19 119.9(11) . .
O8 C22 C19 119.8(11) . .
O7 C22 Gd1 59.1(7) . 1_445
O8 C22 Gd1 61.1(6) . 1_445
C19 C22 Gd1 177.0(9) . 1_445
O11 C23 O12 123.9(13) . .
O11 C23 C24 119.3(12) . .
O12 C23 C24 116.7(11) . .
C25 C24 C29 121.2(12) . .
C25 C24 C23 119.9(11) . .
C29 C24 C23 118.9(12) . .
C26 C25 C24 119.4(11) . .
C25 C26 C27 119.4(12) . .
C25 C26 C31 118.8(11) . .
C27 C26 C31 121.7(12) . .
C28 C27 C26 120.7(12) . .
C27 C28 C29 119.6(12) . .
C27 C28 C30 121.4(12) . .
C29 C28 C30 118.9(11) . .
C28 C29 C24 119.3(12) . .
O10 C30 O9 124.7(12) . .
O10 C30 C28 118.6(12) . .
O9 C30 C28 116.8(11) . .
C32 C31 C36 119.0(12) . .
C32 C31 C26 118.2(12) . .
C36 C31 C26 122.8(11) . .
C33 C32 C31 120.1(13) . .
C34 C33 C32 123.5(13) . .
C33 C34 N1 118.1(12) . .
C33 C34 C37 120.6(12) . .
N1 C34 C37 121.3(12) . .
C36 N1 C34 119.6(12) . .
C31 C36 N1 118.9(12) . .
C38 C37 C42 118.6(12) . .
C38 C37 C34 121.1(12) . .
C42 C37 C34 120.3(11) . .
C37 C38 C39 121.0(12) . .
C40 C39 C38 119.5(11) . .
C40 C39 C43 121.5(11) . .
C38 C39 C43 118.8(11) . .
C39 C40 C41 120.7(12) . .
C40 C41 C42 118.6(12) . .
C40 C41 C44 122.7(12) . .
C42 C41 C44 118.6(11) . .
C41 C42 C37 121.3(11) . .
O13 C43 O14 124.0(12) . .
O13 C43 C39 118.7(12) . .
O14 C43 C39 117.1(12) . .
O16 C44 O15 119.3(12) . .
O16 C44 C41 121.1(12) . .
O15 C44 C41 119.4(12) . .
O16 C44 Gd3 62.3(7) . 1_665
O15 C44 Gd3 57.1(7) . 1_665
C41 C44 Gd3 176.4(10) . 1_665
O17 C45 O18 121.3(14) . .
O17 C45 C46 119.2(12) . .
O18 C45 C46 119.3(14) . .
O17 C45 Gd2 58.4(7) . .
O18 C45 Gd2 64.3(8) . .
C46 C45 Gd2 171.7(10) . .
C51 C46 C47 118.7(14) . .
C51 C46 C45 118.7(14) . .
C47 C46 C45 122.5(13) . .
C48 C47 C46 119.9(13) . .
C47 C48 C49 119.6(14) . .
C47 C48 C52 120.1(12) . .
C49 C48 C52 120.2(13) . .
C50 C49 C48 121.1(14) . .
C51 C50 C49 117.4(13) . .
C51 C50 C53 122.5(14) . .
C49 C50 C53 120.0(14) . .
C50 C51 C46 123.2(15) . .
O19 C52 O20 121.4(13) . .
O19 C52 C48 119.3(13) . .
O20 C52 C48 119.1(11) . .
O19 C52 Gd1 59.9(7) . 2_675
O20 C52 Gd1 62.2(7) . 2_675
C48 C52 Gd1 167.8(10) . 2_675
C54 C53 C55 114.0(7) . .
C54 C53 C50 124.2(9) . .
C55 C53 C50 121.8(9) . .
C53 C54 N3 121.5(11) . 2_765
C53 C54 C55 121.5(11) . 2_765
N3 C54 C55 0.0(10) 2_765 2_765
C54 C55 C53 124.5(11) 2_765 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O12 2.292(8) .
Gd1 O5 2.312(8) 1_565
Gd1 O3 2.340(7) .
Gd1 O19 2.422(10) 2_675
Gd1 O21 2.436(10) .
Gd1 O7 2.435(9) 1_665
Gd1 O8 2.476(8) 1_665
Gd1 O20 2.472(7) 2_675
Gd1 C52 2.794(14) 2_675
Gd1 C22 2.825(13) 1_665
Gd2 O10 2.305(9) .
Gd2 O6 2.332(8) 1_665
Gd2 O4 2.364(8) 1_655
Gd2 O13 2.360(8) 1_545
Gd2 O25 2.436(7) .
Gd2 O17 2.449(9) .
Gd2 O2 2.491(8) .
Gd2 O18 2.577(10) .
Gd2 C45 2.861(15) .
Gd3 O14 2.268(9) 1_545
Gd3 O9 2.318(8) .
Gd3 O1 2.330(8) .
Gd3 O24 2.364(9) .
Gd3 O22 2.429(12) .
Gd3 O15 2.398(9) 1_445
Gd3 O23 2.438(9) .
Gd3 O16 2.512(8) 1_445
Gd3 C44 2.836(13) 1_445
O1 C1 1.294(14) .
O2 C1 1.251(14) .
O3 C8 1.213(13) .
O4 C8 1.291(13) .
O4 Gd2 2.364(8) 1_455
O5 C21 1.226(14) .
O5 Gd1 2.312(8) 1_545
O6 C21 1.261(14) .
O6 Gd2 2.332(8) 1_445
O7 C22 1.230(13) .
O7 Gd1 2.435(8) 1_445
O8 C22 1.272(13) .
O8 Gd1 2.476(8) 1_445
O9 C30 1.289(14) .
O10 C30 1.239(14) .
O11 C23 1.233(14) .
O12 C23 1.283(14) .
O13 C43 1.255(14) .
O13 Gd2 2.360(8) 1_565
O14 C43 1.251(15) .
O14 Gd3 2.268(9) 1_565
O15 C44 1.269(14) .
O15 Gd3 2.398(9) 1_665
O16 C44 1.255(14) .
O16 Gd3 2.512(8) 1_665
O17 C45 1.246(16) .
O18 C45 1.254(14) .
O19 C52 1.239(13) .
O19 Gd1 2.422(10) 2_675
O20 C52 1.260(15) .
O20 Gd1 2.472(7) 2_675
C1 C2 1.499(16) .
C2 C7 1.387(14) .
C2 C3 1.411(15) .
C3 C4 1.356(16) .
C4 C5 1.372(15) .
C4 C9 1.498(15) .
C5 C6 1.412(15) .
C6 C7 1.359(15) .
C6 C8 1.505(15) .
C9 C10 1.333(15) .
C9 N2 1.404(16) .
C10 C11 1.363(15) .
C11 C12 1.317(17) .
C12 C13 1.373(15) .
C12 C15 1.497(15) .
C13 N2 1.395(14) .
C15 C20 1.391(16) .
C15 C16 1.423(15) .
C16 C17 1.400(15) .
C17 C18 1.391(16) .
C17 C21 1.482(15) .
C18 C19 1.361(15) .
C19 C20 1.398(15) .
C19 C22 1.527(16) .
C22 Gd1 2.825(12) 1_445
C23 C24 1.511(17) .
C24 C25 1.386(15) .
C24 C29 1.379(15) .
C25 C26 1.346(16) .
C26 C27 1.413(15) .
C26 C31 1.522(16) .
C27 C28 1.364(15) .
C28 C29 1.371(16) .
C28 C30 1.483(15) .
C31 C32 1.343(16) .
C31 C36 1.365(17) .
C32 C33 1.321(16) .
C33 C34 1.300(17) .
C34 N1 1.378(15) .
C34 C37 1.525(16) .
N1 C36 1.371(14) .
C37 C38 1.385(15) .
C37 C42 1.401(16) .
C38 C39 1.396(15) .
C39 C40 1.402(16) .
C39 C43 1.497(16) .
C40 C41 1.385(15) .
C41 C42 1.407(15) .
C41 C44 1.450(16) .
C44 Gd3 2.836(13) 1_665
C45 C46 1.506(18) .
C46 C51 1.358(17) .
C46 C47 1.391(18) .
C47 C48 1.352(18) .
C48 C49 1.394(16) .
C48 C52 1.511(17) .
C49 C50 1.375(18) .
C50 C51 1.354(19) .
C50 C53 1.438(15) .
C52 Gd1 2.794(14) 2_675
C53 C54 1.354(8) .
C53 C55 1.357(8) .
C54 N3 1.373(16) 2_765
C54 C55 1.373(16) 2_765
C55 C54 1.373(16) 2_765
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.863 1.000 603 172 ' '
