#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:10:45 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230399 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/74/7057494.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_7057494
loop_
_publ_author_name
'Fang, Ming'
'Shao, Li-Jun'
'Shi, Tian-Xing'
'Chen, Ying-Ying'
'Yu, Hong'
'Li, Peng-Fei'
'Wang, Wen-Min'
'Zhao, Bin'
_publ_section_title
;
 Four tetra-nuclear lanthanide complexes based on 8-hydroxyquinolin
 derivatives: magnetic refrigeration and single-molecule magnet behaviour
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11847
_journal_paper_doi               10.1039/C8NJ02161A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C134 H138 Gd4 N18 O16'
_chemical_formula_weight         2885.62
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-03-17 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.6210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.1634(7)
_cell_length_b                   17.2152(6)
_cell_length_c                   22.4329(8)
_cell_measurement_reflns_used    7817
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.351
_cell_measurement_theta_min      2.746
_cell_volume                     6727.8(4)
_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  '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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            76780
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    2.013
_exptl_absorpt_correction_T_max  0.8090
_exptl_absorpt_correction_T_min  0.5393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         1.719
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         11854
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0293P)²+25.4861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                9621
_reflns_number_total             11854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8nj02161a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7057494--7057497.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7057494
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.852545(12) 0.547726(13) 0.367479(10) 0.01600(7) Uani 1 1 d . . .
Gd2 Gd 0.945118(12) 0.403619(13) 0.494616(10) 0.01638(7) Uani 1 1 d . . .
O5 O 0.76965(19) 0.6110(2) 0.40524(16) 0.0260(8) Uani 1 1 d . . .
O6 O 1.0124(2) 0.29316(19) 0.48449(16) 0.0285(8) Uani 1 1 d . . .
O3 O 0.81733(17) 0.43984(19) 0.41661(15) 0.0222(7) Uani 1 1 d . . .
O7 O 0.88205(19) 0.2952(2) 0.50878(17) 0.0296(8) Uani 1 1 d . . .
O1 O 0.94076(18) 0.44059(18) 0.38869(14) 0.0203(7) Uani 1 1 d . . .
O4 O 0.79486(19) 0.64788(19) 0.29315(15) 0.0257(8) Uani 1 1 d . . .
N4 N 0.8883(2) 0.4500(2) 0.57333(18) 0.0233(9) Uani 1 1 d . . .
C5 C 0.9311(3) 0.4501(3) 0.2801(2) 0.0212(10) Uani 1 1 d . . .
C23 C 1.0284(3) 0.3452(3) 0.7114(2) 0.0322(12) Uani 1 1 d . . .
H23 H 1.0723 0.3153 0.7216 0.039 Uiso 1 1 calc R . .
N1 N 0.8710(2) 0.5004(2) 0.26717(18) 0.0227(9) Uani 1 1 d . . .
N2 N 1.0393(3) 0.3551(3) 0.1963(2) 0.0470(14) Uani 1 1 d . . .
N7 N 0.7164(2) 0.4908(2) 0.29807(18) 0.0232(9) Uani 1 1 d . . .
N8 N 0.5093(2) 0.3543(3) 0.3248(2) 0.0409(12) Uani 1 1 d . . .
C6 C 0.9683(3) 0.4211(3) 0.3458(2) 0.0180(10) Uani 1 1 d . . .
C17 C 0.7889(3) 0.5005(4) 0.6015(3) 0.0430(15) Uani 1 1 d . . .
H17 H 0.7432 0.5282 0.5883 0.052 Uiso 1 1 calc R . .
N5 N 0.9011(3) 0.4118(4) 0.7916(2) 0.0603(17) Uani 1 1 d . . .
C65 C 0.8240(5) 0.2354(4) 0.5948(3) 0.063(2) Uani 1 1 d . . .
H65A H 0.8685 0.2483 0.6338 0.095 Uiso 1 1 calc R . .
H65B H 0.7873 0.2090 0.6065 0.095 Uiso 1 1 calc R . .
H65C H 0.8015 0.2820 0.5712 0.095 Uiso 1 1 calc R . .
C24 C 0.9950(3) 0.3820(3) 0.6513(2) 0.0234(11) Uani 1 1 d . . .
C3 C 0.9135(3) 0.4551(4) 0.1673(3) 0.0371(14) Uani 1 1 d . . .
H3 H 0.9273 0.4405 0.1337 0.045 Uiso 1 1 calc R . .
C36 C 0.7448(3) 0.4188(3) 0.3970(2) 0.0222(10) Uani 1 1 d . . .
C4 C 0.9556(3) 0.4268(3) 0.2313(2) 0.0284(12) Uani 1 1 d . . .
C38 C 0.6409(3) 0.3528(4) 0.4113(3) 0.0358(13) Uani 1 1 d . . .
H38 H 0.6253 0.3228 0.4380 0.043 Uiso 1 1 calc R . .
C2 C 0.8529(3) 0.5038(4) 0.1542(2) 0.0387(14) Uani 1 1 d . . .
H2 H 0.8243 0.5220 0.1119 0.046 Uiso 1 1 calc R . .
C34 C 0.6121(3) 0.4205(3) 0.3096(2) 0.0286(12) Uani 1 1 d . . .
C35 C 0.6898(3) 0.4441(3) 0.3333(2) 0.0237(11) Uani 1 1 d . . .
C40 C 0.4781(3) 0.3423(4) 0.3631(3) 0.0523(18) Uani 1 1 d . . .
H40 H 0.5067 0.3499 0.4078 0.063 Uiso 1 1 calc R . .
C33 C 0.5627(3) 0.4453(3) 0.2462(3) 0.0371(14) Uani 1 1 d . . .
H33 H 0.5111 0.4315 0.2285 0.044 Uiso 1 1 calc R . .
C48 C 0.7153(4) 0.8251(3) 0.2398(3) 0.0479(16) Uani 1 1 d . . .
H48A H 0.6836 0.8332 0.2630 0.072 Uiso 1 1 calc R . .
H48B H 0.6981 0.8582 0.2019 0.072 Uiso 1 1 calc R . .
H48C H 0.7676 0.8373 0.2681 0.072 Uiso 1 1 calc R . .
C32 C 0.5904(3) 0.4892(4) 0.2109(3) 0.0402(14) Uani 1 1 d . . .
H32 H 0.5584 0.5044 0.1684 0.048 Uiso 1 1 calc R . .
C37 C 0.7180(3) 0.3739(3) 0.4336(2) 0.0315(12) Uani 1 1 d . . .
H37 H 0.7524 0.3570 0.4748 0.038 Uiso 1 1 calc R . .
C19 C 0.9237(3) 0.4202(3) 0.6354(2) 0.0252(11) Uani 1 1 d . . .
C39 C 0.5877(3) 0.3755(3) 0.3505(3) 0.0336(13) Uani 1 1 d . . .
C52 C 0.7104(3) 0.6524(3) 0.3761(3) 0.0310(12) Uani 1 1 d . . .
C18 C 0.8233(3) 0.4884(3) 0.5578(3) 0.0314(12) Uani 1 1 d . . .
H18 H 0.7990 0.5085 0.5156 0.038 Uiso 1 1 calc R . .
C64 C 0.8476(4) 0.1820(4) 0.5512(3) 0.0459(16) Uani 1 1 d . . .
C61 C 1.0177(3) 0.2241(3) 0.5061(3) 0.0362(14) Uani 1 1 d . . .
C50 C 0.7355(3) 0.6895(3) 0.2802(2) 0.0297(12) Uani 1 1 d . . .
C49 C 0.7098(4) 0.7417(3) 0.2187(3) 0.0430(15) Uani 1 1 d . . .
C51 C 0.6924(3) 0.6904(3) 0.3166(3) 0.0363(13) Uani 1 1 d . . .
H51 H 0.6471 0.7190 0.2998 0.044 Uiso 1 1 calc R . .
C7 C 1.0313(3) 0.3731(3) 0.3600(2) 0.0260(11) Uani 1 1 d . . .
H7 H 1.0577 0.3550 0.4026 0.031 Uiso 1 1 calc R . .
C20 C 0.8920(3) 0.4289(3) 0.6822(2) 0.0324(13) Uani 1 1 d . . .
C9 C 1.0190(3) 0.3761(3) 0.2480(2) 0.0317(12) Uani 1 1 d . . .
C31 C 0.6667(3) 0.5115(3) 0.2386(2) 0.0302(12) Uani 1 1 d . . .
H31 H 0.6842 0.5428 0.2139 0.036 Uiso 1 1 calc R . .
C63 C 0.9021(3) 0.2263(3) 0.5286(3) 0.0358(13) Uani 1 1 d . . .
C41 C 0.3977(4) 0.3167(5) 0.3400(3) 0.0560(18) Uani 1 1 d . . .
C16 C 0.8234(3) 0.4712(4) 0.6633(3) 0.0430(15) Uani 1 1 d . . .
H16 H 0.8016 0.4790 0.6929 0.052 Uiso 1 1 calc R . .
C67 C 0.8831(5) 0.1080(5) 0.5897(5) 0.090(3) Uani 1 1 d . . .
H67A H 0.9304 0.1206 0.6262 0.135 Uiso 1 1 calc R . .
H67B H 0.8929 0.0717 0.5616 0.135 Uiso 1 1 calc R . .
H67C H 0.8482 0.0852 0.6054 0.135 Uiso 1 1 calc R . .
C60 C 1.0865(4) 0.1754(4) 0.5080(3) 0.0483(16) Uani 1 1 d U . .
O2 O 1.02731(17) 0.38546(18) 0.60908(14) 0.0205(7) Uani 1 1 d . . .
C8 C 1.0560(3) 0.3512(3) 0.3122(3) 0.0325(12) Uani 1 1 d . . .
H8 H 1.0986 0.3189 0.3238 0.039 Uiso 1 1 calc R . .
C21 C 0.9321(3) 0.3954(4) 0.7458(3) 0.0393(14) Uani 1 1 d . . .
C62 C 0.9670(4) 0.1909(3) 0.5295(3) 0.0446(16) Uani 1 1 d . . .
H62 H 0.9780 0.1410 0.5468 0.054 Uiso 1 1 calc R . .
C66 C 0.7764(4) 0.1603(5) 0.4895(3) 0.063(2) Uani 1 1 d . . .
H66A H 0.7417 0.1311 0.5017 0.095 Uiso 1 1 calc R . .
H66B H 0.7914 0.1295 0.4612 0.095 Uiso 1 1 calc R . .
H66C H 0.7515 0.2068 0.4670 0.095 Uiso 1 1 calc R . .
C22 C 0.9965(4) 0.3524(4) 0.7575(3) 0.0427(15) Uani 1 1 d . . .
H22 H 1.0202 0.3269 0.7975 0.051 Uiso 1 1 calc R . .
C1 C 0.8345(3) 0.5260(3) 0.2063(2) 0.0318(12) Uani 1 1 d . . .
H1 H 0.7943 0.5607 0.1974 0.038 Uiso 1 1 calc R . .
C10 C 1.0713(3) 0.2906(5) 0.1972(3) 0.0520(18) Uani 1 1 d . . .
H10 H 1.0832 0.2571 0.2326 0.062 Uiso 1 1 calc R . .
C53 C 0.6537(4) 0.6599(4) 0.4085(4) 0.0529(18) Uani 1 1 d U . .
C57 C 1.1265(6) 0.2152(6) 0.4695(5) 0.103(3) Uani 1 1 d U . .
H57A H 1.0915 0.2189 0.4241 0.154 Uiso 1 1 calc R . .
H57B H 1.1705 0.1852 0.4734 0.154 Uiso 1 1 calc R . .
H57C H 1.1427 0.2663 0.4869 0.154 Uiso 1 1 calc R . .
C11 C 1.0895(4) 0.2688(5) 0.1416(4) 0.068(2) Uani 1 1 d U . .
C58 C 1.1463(5) 0.1726(6) 0.5782(4) 0.091(3) Uani 1 1 d U . .
H58A H 1.1613 0.2246 0.5939 0.137 Uiso 1 1 calc R . .
H58B H 1.1903 0.1443 0.5801 0.137 Uiso 1 1 calc R . .
H58C H 1.1252 0.1473 0.6051 0.137 Uiso 1 1 calc R . .
C47 C 0.6265(6) 0.7236(6) 0.1734(4) 0.129(5) Uani 1 1 d U . .
H47A H 0.5942 0.7359 0.1953 0.194 Uiso 1 1 calc R . .
H47B H 0.6216 0.6695 0.1623 0.194 Uiso 1 1 calc R . .
H47C H 0.6113 0.7541 0.1342 0.194 Uiso 1 1 calc R . .
C42 C 0.3556(4) 0.2979(6) 0.2753(4) 0.092(3) Uani 1 1 d . . .
H42 H 0.3765 0.3031 0.2448 0.111 Uiso 1 1 calc R . .
N9 N 0.2461(4) 0.2645(7) 0.2972(5) 0.131(4) Uani 1 1 d . . .
C15 C 1.1146(5) 0.1954(6) 0.1368(5) 0.091(3) Uani 1 1 d U . .
H15 H 1.1237 0.1594 0.1701 0.109 Uiso 1 1 calc R . .
C54 C 0.6354(6) 0.7421(5) 0.4157(5) 0.096(3) Uani 1 1 d . . .
H54A H 0.6792 0.7666 0.4492 0.144 Uiso 1 1 calc R . .
H54B H 0.5928 0.7442 0.4277 0.144 Uiso 1 1 calc R . .
H54C H 0.6222 0.7689 0.3749 0.144 Uiso 1 1 calc R . .
C45 C 0.3633(4) 0.3061(7) 0.3822(4) 0.100(4) Uani 1 1 d . . .
H45 H 0.3903 0.3158 0.4268 0.120 Uiso 1 1 calc R . .
C26 C 0.9021(6) 0.4237(6) 0.8969(4) 0.082(3) Uani 1 1 d U . .
C25 C 0.9335(6) 0.4024(6) 0.8490(4) 0.091(3) Uani 1 1 d . A .
H25 H 0.9821 0.3800 0.8651 0.109 Uiso 1 1 calc R . .
C46 C 0.7602(7) 0.7316(5) 0.1826(4) 0.111(4) Uani 1 1 d U . .
H46A H 0.7421 0.7646 0.1446 0.166 Uiso 1 1 calc R . .
H46B H 0.7585 0.6785 0.1692 0.166 Uiso 1 1 calc R . .
H46C H 0.8120 0.7455 0.2110 0.166 Uiso 1 1 calc R . .
C56 C 0.6732(6) 0.6119(7) 0.4639(5) 0.123(4) Uani 1 1 d U . .
H56A H 0.6813 0.5598 0.4530 0.185 Uiso 1 1 calc R . .
H56B H 0.6322 0.6123 0.4780 0.185 Uiso 1 1 calc R . .
H56C H 0.7193 0.6308 0.4987 0.185 Uiso 1 1 calc R . .
C44 C 0.2877(5) 0.2806(8) 0.3576(6) 0.115(4) Uani 1 1 d . . .
H44 H 0.2656 0.2747 0.3872 0.138 Uiso 1 1 calc R . .
C55 C 0.5738(5) 0.6275(7) 0.3561(6) 0.118(4) Uani 1 1 d . . .
H55A H 0.5610 0.6527 0.3147 0.176 Uiso 1 1 calc R . .
H55B H 0.5344 0.6376 0.3710 0.176 Uiso 1 1 calc R . .
H55C H 0.5778 0.5725 0.3510 0.176 Uiso 1 1 calc R . .
C59 C 1.0636(6) 0.0954(5) 0.4825(7) 0.130(4) Uani 1 1 d U . .
H59A H 1.0444 0.0684 0.5100 0.195 Uiso 1 1 calc R . .
H59B H 1.1073 0.0683 0.4824 0.195 Uiso 1 1 calc R . .
H59C H 1.0242 0.0980 0.4386 0.195 Uiso 1 1 calc R . .
N6 N 0.8468(7) 0.4701(8) 0.9892(5) 0.134(4) Uani 1 1 d . . .
C14 C 1.1264(7) 0.1750(8) 0.0804(7) 0.123(4) Uani 1 1 d U . .
H14 H 1.1431 0.1251 0.0772 0.147 Uiso 1 1 calc R . .
C43 C 0.2822(5) 0.2714(9) 0.2566(5) 0.137(5) Uani 1 1 d . . .
H43 H 0.2550 0.2571 0.2130 0.165 Uiso 1 1 calc R . .
N3 N 1.1148(7) 0.2235(8) 0.0338(6) 0.145(4) Uani 1 1 d U . .
C12 C 1.0775(6) 0.3178(8) 0.0910(5) 0.121(4) Uani 1 1 d U . .
H12 H 1.0597 0.3679 0.0918 0.145 Uiso 1 1 calc R . .
C28A C 0.8234(13) 0.5200(16) 0.9279(11) 0.103(8) Uani 0.461(10) 1 d PU A 2
H28A H 0.7939 0.5648 0.9208 0.124 Uiso 0.461(10) 1 calc PR A 2
C30B C 0.9641(10) 0.4488(10) 0.9653(7) 0.076(5) Uani 0.539(10) 1 d PU A 1
H30B H 1.0162 0.4513 0.9752 0.091 Uiso 0.539(10) 1 calc PR A 1
C28B C 0.8106(11) 0.4465(12) 0.9343(9) 0.088(5) Uani 0.539(10) 1 d PU A 1
H28B H 0.7581 0.4414 0.9223 0.106 Uiso 0.539(10) 1 calc PR A 1
C13 C 1.0917(8) 0.2939(10) 0.0373(7) 0.163(6) Uani 1 1 d U . .
H13 H 1.0846 0.3289 0.0037 0.195 Uiso 1 1 calc R . .
C29B C 0.9337(11) 0.4672(11) 1.0102(8) 0.085(5) Uani 0.539(10) 1 d PU A 1
H29B H 0.9666 0.4779 1.0535 0.102 Uiso 0.539(10) 1 calc PR A 1
O8 O 0.93135(16) 0.54480(18) 0.48060(14) 0.0171(7) Uani 1 1 d . . .
C27B C 0.8352(10) 0.4253(11) 0.8849(8) 0.072(5) Uani 0.539(10) 1 d PU A 1
H27B H 0.7992 0.4126 0.8430 0.086 Uiso 0.539(10) 1 calc PR A 1
C30A C 0.8998(12) 0.3788(13) 0.9466(9) 0.084(6) Uani 0.461(10) 1 d PU A 2
H30A H 0.9211 0.3293 0.9535 0.101 Uiso 0.461(10) 1 calc PR A 2
C27A C 0.8517(11) 0.4907(14) 0.8821(9) 0.078(6) Uani 0.461(10) 1 d PU A 2
H27A H 0.8373 0.5155 0.8418 0.094 Uiso 0.461(10) 1 calc PR A 2
C29A C 0.8649(14) 0.4074(14) 0.9881(10) 0.084(6) Uani 0.461(10) 1 d PU A 2
H29A H 0.8566 0.3722 1.0159 0.101 Uiso 0.461(10) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
O4 Gd1 O8 133.42(11) . .
O4 Gd1 O5 74.06(11) . .
O8 Gd1 O5 81.26(11) . .
O4 Gd1 O3 139.61(11) . .
O8 Gd1 O3 70.39(10) . .
O5 Gd1 O3 80.32(11) . .
O4 Gd1 O1 142.28(11) . .
O8 Gd1 O1 71.85(10) . .
O5 Gd1 O1 143.62(11) . .
O3 Gd1 O1 67.97(11) . .
O4 Gd1 O2 85.92(11) . 3_766
O8 Gd1 O2 69.61(10) . 3_766
O5 Gd1 O2 115.07(11) . 3_766
O3 Gd1 O2 133.73(10) . 3_766
O1 Gd1 O2 78.23(11) . 3_766
O4 Gd1 N1 78.72(12) . .
O8 Gd1 N1 132.99(11) . .
O5 Gd1 N1 145.75(12) . .
O3 Gd1 N1 109.08(12) . .
O1 Gd1 N1 65.57(11) . .
O2 Gd1 N1 82.82(12) 3_766 .
O4 Gd1 N7 78.03(12) . .
O8 Gd1 N7 132.00(11) . .
O5 Gd1 N7 74.45(12) . .
O3 Gd1 N7 65.18(11) . .
O1 Gd1 N7 105.97(12) . .
O2 Gd1 N7 158.39(11) 3_766 .
N1 Gd1 N7 79.94(12) . .
O4 Gd1 Gd2 175.05(8) . .
O8 Gd1 Gd2 41.82(8) . .
O5 Gd1 Gd2 102.43(8) . .
O3 Gd1 Gd2 41.33(7) . .
O1 Gd1 Gd2 41.46(7) . .
O2 Gd1 Gd2 92.56(7) 3_766 .
N1 Gd1 Gd2 105.78(9) . .
N7 Gd1 Gd2 104.58(9) . .
O4 Gd1 Gd2 115.17(8) . 3_766
O8 Gd1 Gd2 34.11(7) . 3_766
O5 Gd1 Gd2 102.19(8) . 3_766
O3 Gd1 Gd2 100.28(7) . 3_766
O1 Gd1 Gd2 68.00(7) . 3_766
O2 Gd1 Gd2 35.83(7) 3_766 3_766
N1 Gd1 Gd2 108.04(9) . 3_766
N7 Gd1 Gd2 165.34(9) . 3_766
Gd2 Gd1 Gd2 61.767(7) . 3_766
O7 Gd2 O6 72.62(13) . .
O7 Gd2 O8 142.92(11) . 3_766
O6 Gd2 O8 77.98(11) . 3_766
O7 Gd2 O2 84.03(11) . .
O6 Gd2 O2 81.79(11) . .
O8 Gd2 O2 69.67(10) 3_766 .
O7 Gd2 O3 83.02(11) . .
O6 Gd2 O3 124.45(11) . .
O8 Gd2 O3 133.12(10) 3_766 .
O2 Gd2 O3 144.90(11) . .
O7 Gd2 O1 122.57(11) . .
O6 Gd2 O1 85.09(11) . .
O8 Gd2 O1 75.81(10) 3_766 .
O2 Gd2 O1 144.89(10) . .
O3 Gd2 O1 67.26(10) . .
O7 Gd2 O8 141.48(11) . .
O6 Gd2 O8 145.10(11) . .
O8 Gd2 O8 72.65(11) 3_766 .
O2 Gd2 O8 104.66(10) . .
O3 Gd2 O8 68.28(10) . .
O1 Gd2 O8 69.90(10) . .
O7 Gd2 N4 76.16(13) . .
O6 Gd2 N4 136.43(12) . .
O8 Gd2 N4 113.09(11) 3_766 .
O2 Gd2 N4 65.28(11) . .
O3 Gd2 N4 79.96(11) . .
O1 Gd2 N4 137.98(12) . .
O8 Gd2 N4 74.03(11) . .
O7 Gd2 Gd1 123.06(8) . .
O6 Gd2 Gd1 125.56(8) . .
O8 Gd2 Gd1 92.39(7) 3_766 .
O2 Gd2 Gd1 144.43(8) . .
O3 Gd2 Gd1 40.74(8) . .
O1 Gd2 Gd1 41.12(7) . .
O8 Gd2 Gd1 39.78(7) . .
N4 Gd2 Gd1 96.87(9) . .
O7 Gd2 Gd2 168.64(9) . 3_766
O6 Gd2 Gd2 113.01(9) . 3_766
O8 Gd2 Gd2 37.06(8) 3_766 3_766
O2 Gd2 Gd2 87.01(7) . 3_766
O3 Gd2 Gd2 100.56(8) . 3_766
O1 Gd2 Gd2 68.51(7) . 3_766
O8 Gd2 Gd2 35.59(7) . 3_766
N4 Gd2 Gd2 93.75(9) . 3_766
Gd1 Gd2 Gd2 62.628(7) . 3_766
O7 Gd2 Gd1 117.76(8) . 3_766
O6 Gd2 Gd1 81.22(8) . 3_766
O8 Gd2 Gd1 33.85(7) 3_766 3_766
O2 Gd2 Gd1 36.15(7) . 3_766
O3 Gd2 Gd1 152.36(8) . 3_766
O1 Gd2 Gd1 109.66(7) . 3_766
O8 Gd2 Gd1 84.69(7) . 3_766
N4 Gd2 Gd1 87.35(8) . 3_766
Gd1 Gd2 Gd1 118.232(7) . 3_766
Gd2 Gd2 Gd1 55.604(6) 3_766 3_766
C52 O5 Gd1 131.9(3) . .
C61 O6 Gd2 132.5(4) . .
C36 O3 Gd1 121.2(3) . .
C36 O3 Gd2 140.9(3) . .
Gd1 O3 Gd2 97.93(11) . .
C63 O7 Gd2 134.6(3) . .
C6 O1 Gd1 120.8(3) . .
C6 O1 Gd2 141.8(3) . .
Gd1 O1 Gd2 97.42(11) . .
C50 O4 Gd1 133.9(3) . .
C18 N4 C19 117.9(4) . .
C18 N4 Gd2 126.8(3) . .
C19 N4 Gd2 114.3(3) . .
N1 C5 C4 122.4(4) . .
N1 C5 C6 116.8(4) . .
C4 C5 C6 120.8(4) . .
C24 C23 C22 120.7(5) . .
C1 N1 C5 117.6(4) . .
C1 N1 Gd1 126.6(3) . .
C5 N1 Gd1 115.4(3) . .
C10 N2 C9 120.6(6) . .
C31 N7 C35 117.1(4) . .
C31 N7 Gd1 128.4(3) . .
C35 N7 Gd1 113.4(3) . .
C40 N8 C39 119.5(5) . .
O1 C6 C7 123.9(4) . .
O1 C6 C5 118.8(4) . .
C7 C6 C5 117.2(4) . .
C16 C17 C18 119.0(5) . .
C25 N5 C21 125.0(7) . .
O2 C24 C23 123.5(5) . .
O2 C24 C19 118.9(4) . .
C23 C24 C19 117.6(5) . .
C2 C3 C4 120.4(5) . .
O3 C36 C37 123.9(4) . .
O3 C36 C35 118.6(4) . .
C37 C36 C35 117.4(4) . .
C3 C4 C9 123.0(5) . .
C3 C4 C5 117.2(5) . .
C9 C4 C5 119.8(4) . .
C39 C38 C37 121.3(5) . .
C3 C2 C1 118.3(5) . .
C33 C34 C35 117.0(5) . .
C33 C34 C39 123.7(5) . .
C35 C34 C39 119.3(4) . .
N7 C35 C34 122.5(4) . .
N7 C35 C36 117.0(4) . .
C34 C35 C36 120.4(4) . .
N8 C40 C41 122.4(6) . .
C32 C33 C34 119.9(5) . .
C33 C32 C31 119.4(5) . .
C36 C37 C38 122.3(5) . .
N4 C19 C24 116.5(4) . .
N4 C19 C20 121.9(5) . .
C24 C19 C20 121.6(5) . .
C38 C39 N8 123.6(5) . .
C38 C39 C34 119.2(5) . .
N8 C39 C34 117.2(5) . .
O5 C52 C51 124.7(5) . .
O5 C52 C53 117.3(5) . .
C51 C52 C53 118.0(5) . .
N4 C18 C17 123.7(5) . .
C66 C64 C67 109.1(6) . .
C66 C64 C63 107.2(5) . .
C67 C64 C63 113.3(6) . .
C66 C64 C65 109.4(6) . .
C67 C64 C65 108.5(6) . .
C63 C64 C65 109.3(5) . .
O6 C61 C62 124.5(5) . .
O6 C61 C60 116.7(5) . .
C62 C61 C60 118.8(5) . .
O4 C50 C51 124.6(5) . .
O4 C50 C49 117.1(5) . .
C51 C50 C49 118.3(5) . .
C48 C49 C46 107.7(6) . .
C48 C49 C47 108.7(6) . .
C46 C49 C47 110.3(7) . .
C48 C49 C50 108.6(5) . .
C46 C49 C50 112.0(5) . .
C47 C49 C50 109.4(5) . .
C50 C51 C52 126.1(5) . .
C6 C7 C8 121.8(5) . .
C16 C20 C19 117.7(5) . .
C16 C20 C21 123.7(5) . .
C19 C20 C21 118.5(5) . .
C8 C9 N2 125.3(5) . .
C8 C9 C4 118.5(5) . .
N2 C9 C4 116.2(5) . .
N7 C31 C32 124.0(5) . .
O7 C63 C62 123.9(5) . .
O7 C63 C64 115.6(5) . .
C62 C63 C64 120.5(5) . .
C42 C41 C45 117.3(7) . .
C42 C41 C40 120.7(6) . .
C45 C41 C40 121.9(7) . .
C17 C16 C20 119.8(5) . .
C59 C60 C58 110.2(7) . .
C59 C60 C57 109.5(8) . .
C58 C60 C57 105.1(7) . .
C59 C60 C61 112.3(6) . .
C58 C60 C61 108.2(6) . .
C57 C60 C61 111.2(5) . .
C24 O2 Gd2 118.2(3) . .
C24 O2 Gd1 123.2(3) . 3_766
Gd2 O2 Gd1 108.03(11) . 3_766
C9 C8 C7 121.8(5) . .
C22 C21 N5 126.0(5) . .
C22 C21 C20 118.4(5) . .
N5 C21 C20 115.6(5) . .
C63 C62 C61 125.1(5) . .
C21 C22 C23 122.7(5) . .
N1 C1 C2 124.1(5) . .
N2 C10 C11 119.6(7) . .
C56 C53 C54 116.8(8) . .
C56 C53 C52 112.8(5) . .
C54 C53 C52 112.1(6) . .
C56 C53 C55 105.4(8) . .
C54 C53 C55 102.5(7) . .
C52 C53 C55 105.8(6) . .
C12 C11 C15 116.7(8) . .
C12 C11 C10 122.2(8) . .
C15 C11 C10 121.0(9) . .
C43 C42 C41 118.5(8) . .
C44 N9 C43 115.0(8) . .
C11 C15 C14 119.4(11) . .
C41 C45 C44 119.2(8) . .
C27B C26 C30A 78.6(13) . .
C27B C26 C27A 51.8(11) . .
C30A C26 C27A 113.0(14) . .
C27B C26 C25 124.4(11) . .
C30A C26 C25 127.6(12) . .
C27A C26 C25 117.7(10) . .
C27B C26 C30B 121.3(12) . .
C30A C26 C30B 68.0(10) . .
C27A C26 C30B 99.5(12) . .
C25 C26 C30B 114.2(10) . .
N5 C25 C26 124.6(9) . .
N9 C44 C45 125.0(9) . .
C29A N6 C28B 73.1(16) . .
C29A N6 C28A 119.6(17) . .
C28B N6 C28A 55.9(13) . .
C29A N6 C29B 71.0(16) . .
C28B N6 C29B 113.2(13) . .
C28A N6 C29B 99.8(12) . .
N3 C14 C15 121.8(12) . .
N9 C43 C42 124.7(10) . .
C14 N3 C13 120.2(12) . .
C11 C12 C13 120.7(12) . .
C27A C28A N6 113(2) . .
C29B C30B C26 113.5(15) . .
N6 C28B C27B 130.2(18) . .
N3 C13 C12 121.2(15) . .
C30B C29B N6 120.9(15) . .
Gd1 O8 Gd2 112.04(12) . 3_766
Gd1 O8 Gd2 98.40(11) . .
Gd2 O8 Gd2 107.35(11) 3_766 .
C26 C27B C28B 120.3(16) . .
C26 C30A C29A 120.9(19) . .
C28A C27A C26 121.9(18) . .
N6 C29A C30A 125(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O4 2.332(3) .
Gd1 O8 2.351(3) .
Gd1 O5 2.356(3) .
Gd1 O3 2.396(3) .
Gd1 O1 2.412(3) .
Gd1 O2 2.427(3) 3_766
Gd1 N1 2.553(4) .
Gd1 N7 2.608(4) .
Gd1 Gd2 3.6359(3) .
Gd1 Gd2 3.9130(3) 3_766
Gd2 O7 2.317(3) .
Gd2 O6 2.361(3) .
Gd2 O8 2.367(3) 3_766
Gd2 O2 2.409(3) .
Gd2 O3 2.424(3) .
Gd2 O1 2.428(3) .
Gd2 O8 2.451(3) .
Gd2 N4 2.557(4) .
Gd2 Gd2 3.8821(5) 3_766
Gd2 Gd1 3.9130(3) 3_766
O5 C52 1.267(6) .
O6 C61 1.271(6) .
O3 C36 1.322(5) .
O7 C63 1.268(6) .
O1 C6 1.320(5) .
O4 C50 1.270(6) .
N4 C18 1.323(6) .
N4 C19 1.369(6) .
C5 N1 1.371(6) .
C5 C4 1.415(7) .
C5 C6 1.434(6) .
C23 C24 1.382(7) .
C23 C22 1.408(8) .
N1 C1 1.324(6) .
N2 C10 1.264(8) .
N2 C9 1.414(6) .
N7 C31 1.325(6) .
N7 C35 1.368(6) .
N8 C40 1.250(7) .
N8 C39 1.416(6) .
C6 C7 1.385(7) .
C17 C16 1.361(8) .
C17 C18 1.406(7) .
N5 C25 1.185(9) .
N5 C21 1.412(7) .
C65 C64 1.541(10) .
C24 O2 1.332(6) .
C24 C19 1.421(7) .
C3 C2 1.362(8) .
C3 C4 1.410(7) .
C36 C37 1.374(7) .
C36 C35 1.444(6) .
C4 C9 1.415(7) .
C38 C39 1.375(7) .
C38 C37 1.396(7) .
C2 C1 1.405(7) .
C34 C33 1.407(7) .
C34 C35 1.415(7) .
C34 C39 1.423(7) .
C40 C41 1.475(8) .
C33 C32 1.352(8) .
C48 C49 1.502(8) .
C32 C31 1.383(7) .
C19 C20 1.423(7) .
C52 C51 1.395(8) .
C52 C53 1.545(8) .
C64 C66 1.530(8) .
C64 C67 1.530(9) .
C64 C63 1.539(8) .
C61 C62 1.404(9) .
C61 C60 1.547(8) .
C50 C51 1.384(8) .
C50 C49 1.545(7) .
C49 C46 1.505(10) .
C49 C47 1.525(10) .
C7 C8 1.394(7) .
C20 C16 1.405(8) .
C20 C21 1.431(8) .
C9 C8 1.382(7) .
C63 C62 1.379(8) .
C41 C42 1.373(10) .
C41 C45 1.374(10) .
C60 C59 1.486(10) .
C60 C58 1.514(10) .
C60 C57 1.535(11) .
O2 Gd1 2.427(3) 3_766
C21 C22 1.368(9) .
C10 C11 1.477(9) .
C53 C56 1.408(10) .
C53 C54 1.484(10) .
C53 C55 1.593(12) .
C11 C12 1.357(14) .
C11 C15 1.371(12) .
C42 C43 1.368(11) .
N9 C44 1.284(12) .
N9 C43 1.358(12) .
C15 C14 1.419(13) .
C45 C44 1.388(11) .
C26 C27B 1.195(18) .
C26 C30A 1.372(19) .
C26 C27A 1.45(2) .
C26 C25 1.479(11) .
C26 C30B 1.561(18) .
N6 C29A 1.14(2) .
N6 C28B 1.21(2) .
N6 C28A 1.52(3) .
N6 C29B 1.53(2) .
C14 N3 1.283(16) .
N3 C13 1.305(17) .
C12 C13 1.401(14) .
C28A C27A 1.44(3) .
C30B C29B 1.39(2) .
C28B C27B 1.42(2) .
O8 Gd2 2.367(3) 3_766
C30A C29A 1.44(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O4 Gd1 Gd2 O7 115.7(10) . .
O8 Gd1 Gd2 O7 132.63(15) . .
O5 Gd1 Gd2 O7 71.30(14) . .
O3 Gd1 Gd2 O7 12.06(16) . .
O1 Gd1 Gd2 O7 -103.37(16) . .
O2 Gd1 Gd2 O7 -172.33(13) 3_766 .
N1 Gd1 Gd2 O7 -89.07(14) . .
N7 Gd1 Gd2 O7 -5.62(14) . .
Gd2 Gd1 Gd2 O7 168.60(11) 3_766 .
O4 Gd1 Gd2 O6 -152.7(10) . .
O8 Gd1 Gd2 O6 -135.82(15) . .
O5 Gd1 Gd2 O6 162.85(14) . .
O3 Gd1 Gd2 O6 103.62(16) . .
O1 Gd1 Gd2 O6 -11.81(15) . .
O2 Gd1 Gd2 O6 -80.77(13) 3_766 .
N1 Gd1 Gd2 O6 2.49(14) . .
N7 Gd1 Gd2 O6 85.94(14) . .
Gd2 Gd1 Gd2 O6 -99.84(11) 3_766 .
O4 Gd1 Gd2 O8 -75.8(10) . 3_766
O8 Gd1 Gd2 O8 -58.90(16) . 3_766
O5 Gd1 Gd2 O8 -120.23(11) . 3_766
O3 Gd1 Gd2 O8 -179.47(14) . 3_766
O1 Gd1 Gd2 O8 65.11(13) . 3_766
O2 Gd1 Gd2 O8 -3.86(10) 3_766 3_766
N1 Gd1 Gd2 O8 79.41(12) . 3_766
N7 Gd1 Gd2 O8 162.86(12) . 3_766
Gd2 Gd1 Gd2 O8 -22.92(7) 3_766 3_766
O4 Gd1 Gd2 O2 -18.4(10) . .
O8 Gd1 Gd2 O2 -1.55(16) . .
O5 Gd1 Gd2 O2 -62.88(15) . .
O3 Gd1 Gd2 O2 -122.12(17) . .
O1 Gd1 Gd2 O2 122.45(17) . .
O2 Gd1 Gd2 O2 53.49(18) 3_766 .
N1 Gd1 Gd2 O2 136.75(16) . .
N7 Gd1 Gd2 O2 -139.80(16) . .
Gd2 Gd1 Gd2 O2 34.42(13) 3_766 .
O4 Gd1 Gd2 O3 103.7(10) . .
O8 Gd1 Gd2 O3 120.57(16) . .
O5 Gd1 Gd2 O3 59.24(15) . .
O1 Gd1 Gd2 O3 -115.43(16) . .
O2 Gd1 Gd2 O3 175.61(14) 3_766 .
N1 Gd1 Gd2 O3 -101.13(15) . .
N7 Gd1 Gd2 O3 -17.68(15) . .
Gd2 Gd1 Gd2 O3 156.54(12) 3_766 .
O4 Gd1 Gd2 O1 -140.9(10) . .
O8 Gd1 Gd2 O1 -124.00(16) . .
O5 Gd1 Gd2 O1 174.67(14) . .
O3 Gd1 Gd2 O1 115.43(16) . .
O2 Gd1 Gd2 O1 -68.96(14) 3_766 .
N1 Gd1 Gd2 O1 14.30(15) . .
N7 Gd1 Gd2 O1 97.75(14) . .
Gd2 Gd1 Gd2 O1 -88.03(11) 3_766 .
O4 Gd1 Gd2 O8 -16.9(10) . .
O5 Gd1 Gd2 O8 -61.33(14) . .
O3 Gd1 Gd2 O8 -120.57(16) . .
O1 Gd1 Gd2 O8 124.00(16) . .
O2 Gd1 Gd2 O8 55.04(13) 3_766 .
N1 Gd1 Gd2 O8 138.30(14) . .
N7 Gd1 Gd2 O8 -138.25(14) . .
Gd2 Gd1 Gd2 O8 35.97(11) 3_766 .
O4 Gd1 Gd2 N4 37.8(10) . .
O8 Gd1 Gd2 N4 54.70(14) . .
O5 Gd1 Gd2 N4 -6.63(12) . .
O3 Gd1 Gd2 N4 -65.87(15) . .
O1 Gd1 Gd2 N4 178.71(14) . .
O2 Gd1 Gd2 N4 109.74(11) 3_766 .
N1 Gd1 Gd2 N4 -167.00(13) . .
N7 Gd1 Gd2 N4 -83.54(13) . .
Gd2 Gd1 Gd2 N4 90.68(9) 3_766 .
O4 Gd1 Gd2 Gd2 -52.9(10) . 3_766
O8 Gd1 Gd2 Gd2 -35.97(11) . 3_766
O5 Gd1 Gd2 Gd2 -97.30(9) . 3_766
O3 Gd1 Gd2 Gd2 -156.54(12) . 3_766
O1 Gd1 Gd2 Gd2 88.03(11) . 3_766
O2 Gd1 Gd2 Gd2 19.07(7) 3_766 3_766
N1 Gd1 Gd2 Gd2 102.33(9) . 3_766
N7 Gd1 Gd2 Gd2 -174.22(9) . 3_766
O4 Gd1 Gd2 Gd1 -52.9(10) . 3_766
O8 Gd1 Gd2 Gd1 -35.98(11) . 3_766
O5 Gd1 Gd2 Gd1 -97.31(9) . 3_766
O3 Gd1 Gd2 Gd1 -156.55(12) . 3_766
O1 Gd1 Gd2 Gd1 88.03(11) . 3_766
O2 Gd1 Gd2 Gd1 19.06(7) 3_766 3_766
N1 Gd1 Gd2 Gd1 102.33(9) . 3_766
N7 Gd1 Gd2 Gd1 -174.22(9) . 3_766
Gd2 Gd1 Gd2 Gd1 0.0 3_766 3_766
O4 Gd1 O5 C52 23.4(4) . .
O8 Gd1 O5 C52 163.5(5) . .
O3 Gd1 O5 C52 -125.1(4) . .
O1 Gd1 O5 C52 -154.3(4) . .
O2 Gd1 O5 C52 100.9(4) 3_766 .
N1 Gd1 O5 C52 -15.3(5) . .
N7 Gd1 O5 C52 -58.3(4) . .
Gd2 Gd1 O5 C52 -160.3(4) . .
Gd2 Gd1 O5 C52 136.4(4) 3_766 .
O7 Gd2 O6 C61 -24.4(4) . .
O8 Gd2 O6 C61 132.7(4) 3_766 .
O2 Gd2 O6 C61 61.8(4) . .
O3 Gd2 O6 C61 -92.8(4) . .
O1 Gd2 O6 C61 -150.8(4) . .
O8 Gd2 O6 C61 165.7(4) . .
N4 Gd2 O6 C61 21.7(5) . .
Gd1 Gd2 O6 C61 -143.1(4) . .
Gd2 Gd2 O6 C61 145.0(4) 3_766 .
Gd1 Gd2 O6 C61 98.4(4) 3_766 .
O4 Gd1 O3 C36 7.6(4) . .
O8 Gd1 O3 C36 142.7(3) . .
O5 Gd1 O3 C36 58.6(3) . .
O1 Gd1 O3 C36 -139.6(4) . .
O2 Gd1 O3 C36 174.1(3) 3_766 .
N1 Gd1 O3 C36 -87.4(3) . .
N7 Gd1 O3 C36 -18.7(3) . .
Gd2 Gd1 O3 C36 -179.8(4) . .
Gd2 Gd1 O3 C36 159.3(3) 3_766 .
O4 Gd1 O3 Gd2 -172.56(13) . .
O8 Gd1 O3 Gd2 -37.56(10) . .
O5 Gd1 O3 Gd2 -121.65(13) . .
O1 Gd1 O3 Gd2 40.17(10) . .
O2 Gd1 O3 Gd2 -6.08(19) 3_766 .
N1 Gd1 O3 Gd2 92.44(13) . .
N7 Gd1 O3 Gd2 161.11(16) . .
Gd2 Gd1 O3 Gd2 -20.88(10) 3_766 .
O7 Gd2 O3 C36 9.9(5) . .
O6 Gd2 O3 C36 73.2(5) . .
O8 Gd2 O3 C36 -179.5(4) 3_766 .
O2 Gd2 O3 C36 -59.2(5) . .
O1 Gd2 O3 C36 139.6(5) . .
O8 Gd2 O3 C36 -143.9(5) . .
N4 Gd2 O3 C36 -67.2(5) . .
Gd1 Gd2 O3 C36 179.7(5) . .
Gd2 Gd2 O3 C36 -159.2(5) 3_766 .
Gd1 Gd2 O3 C36 -131.2(4) 3_766 .
O7 Gd2 O3 Gd1 -169.84(13) . .
O6 Gd2 O3 Gd1 -106.51(14) . .
O8 Gd2 O3 Gd1 0.73(19) 3_766 .
O2 Gd2 O3 Gd1 121.04(16) . .
O1 Gd2 O3 Gd1 -40.09(10) . .
O8 Gd2 O3 Gd1 36.37(10) . .
N4 Gd2 O3 Gd1 113.06(13) . .
Gd2 Gd2 O3 Gd1 21.08(10) 3_766 .
Gd1 Gd2 O3 Gd1 49.1(2) 3_766 .
O6 Gd2 O7 C63 26.8(5) . .
O8 Gd2 O7 C63 -12.4(6) 3_766 .
O2 Gd2 O7 C63 -56.5(5) . .
O3 Gd2 O7 C63 156.2(5) . .
O1 Gd2 O7 C63 98.9(5) . .
O8 Gd2 O7 C63 -162.6(4) . .
N4 Gd2 O7 C63 -122.5(5) . .
Gd1 Gd2 O7 C63 148.3(4) . .
Gd2 Gd2 O7 C63 -94.7(7) 3_766 .
Gd1 Gd2 O7 C63 -43.0(5) 3_766 .
O4 Gd1 O1 C6 -5.7(4) . .
O8 Gd1 O1 C6 -145.0(3) . .
O5 Gd1 O1 C6 170.6(3) . .
O3 Gd1 O1 C6 139.4(3) . .
O2 Gd1 O1 C6 -72.8(3) 3_766 .
N1 Gd1 O1 C6 14.6(3) . .
N7 Gd1 O1 C6 85.3(3) . .
Gd2 Gd1 O1 C6 179.5(4) . .
Gd2 Gd1 O1 C6 -108.8(3) 3_766 .
O4 Gd1 O1 Gd2 174.89(14) . .
O8 Gd1 O1 Gd2 35.58(10) . .
O5 Gd1 O1 Gd2 -8.8(2) . .
O3 Gd1 O1 Gd2 -40.04(10) . .
O2 Gd1 O1 Gd2 107.74(11) 3_766 .
N1 Gd1 O1 Gd2 -164.87(15) . .
N7 Gd1 O1 Gd2 -94.11(12) . .
Gd2 Gd1 O1 Gd2 71.74(8) 3_766 .
O7 Gd2 O1 C6 -74.6(5) . .
O6 Gd2 O1 C6 -8.9(5) . .
O8 Gd2 O1 C6 70.0(5) 3_766 .
O2 Gd2 O1 C6 59.3(5) . .
O3 Gd2 O1 C6 -139.5(5) . .
O8 Gd2 O1 C6 146.4(5) . .
N4 Gd2 O1 C6 178.8(4) . .
Gd1 Gd2 O1 C6 -179.2(5) . .
Gd2 Gd2 O1 C6 108.2(5) 3_766 .
Gd1 Gd2 O1 C6 70.0(5) 3_766 .
O7 Gd2 O1 Gd1 104.63(13) . .
O6 Gd2 O1 Gd1 170.38(12) . .
O8 Gd2 O1 Gd1 -110.80(12) 3_766 .
O2 Gd2 O1 Gd1 -121.42(16) . .
O3 Gd2 O1 Gd1 39.72(11) . .
O8 Gd2 O1 Gd1 -34.39(10) . .
N4 Gd2 O1 Gd1 -1.9(2) . .
Gd2 Gd2 O1 Gd1 -72.53(8) 3_766 .
Gd1 Gd2 O1 Gd1 -110.77(8) 3_766 .
O8 Gd1 O4 C50 -78.4(5) . .
O5 Gd1 O4 C50 -17.6(4) . .
O3 Gd1 O4 C50 35.2(5) . .
O1 Gd1 O4 C50 160.2(4) . .
O2 Gd1 O4 C50 -135.1(4) 3_766 .
N1 Gd1 O4 C50 141.4(4) . .
N7 Gd1 O4 C50 59.5(4) . .
Gd2 Gd1 O4 C50 -62.9(12) . .
Gd2 Gd1 O4 C50 -113.8(4) 3_766 .
O7 Gd2 N4 C18 -97.0(4) . .
O6 Gd2 N4 C18 -142.1(4) . .
O8 Gd2 N4 C18 121.0(4) 3_766 .
O2 Gd2 N4 C18 173.3(4) . .
O3 Gd2 N4 C18 -11.8(4) . .
O1 Gd2 N4 C18 26.7(5) . .
O8 Gd2 N4 C18 58.4(4) . .
Gd1 Gd2 N4 C18 25.5(4) . .
Gd2 Gd2 N4 C18 88.3(4) 3_766 .
Gd1 Gd2 N4 C18 143.6(4) 3_766 .
O7 Gd2 N4 C19 71.7(3) . .
O6 Gd2 N4 C19 26.6(4) . .
O8 Gd2 N4 C19 -70.3(3) 3_766 .
O2 Gd2 N4 C19 -18.0(3) . .
O3 Gd2 N4 C19 157.0(3) . .
O1 Gd2 N4 C19 -164.6(3) . .
O8 Gd2 N4 C19 -132.9(3) . .
Gd1 Gd2 N4 C19 -165.8(3) . .
Gd2 Gd2 N4 C19 -103.0(3) 3_766 .
Gd1 Gd2 N4 C19 -47.7(3) 3_766 .
C4 C5 N1 C1 1.4(7) . .
C6 C5 N1 C1 -178.1(4) . .
C4 C5 N1 Gd1 -171.2(4) . .
C6 C5 N1 Gd1 9.3(5) . .
O4 Gd1 N1 C1 -16.2(4) . .
O8 Gd1 N1 C1 -156.8(4) . .
O5 Gd1 N1 C1 21.6(5) . .
O3 Gd1 N1 C1 122.6(4) . .
O1 Gd1 N1 C1 176.3(5) . .
O2 Gd1 N1 C1 -103.5(4) 3_766 .
N7 Gd1 N1 C1 63.5(4) . .
Gd2 Gd1 N1 C1 165.9(4) . .
Gd2 Gd1 N1 C1 -129.2(4) 3_766 .
O4 Gd1 N1 C5 155.6(3) . .
O8 Gd1 N1 C5 15.1(4) . .
O5 Gd1 N1 C5 -166.6(3) . .
O3 Gd1 N1 C5 -65.5(3) . .
O1 Gd1 N1 C5 -11.9(3) . .
O2 Gd1 N1 C5 68.4(3) 3_766 .
N7 Gd1 N1 C5 -124.7(3) . .
Gd2 Gd1 N1 C5 -22.3(3) . .
Gd2 Gd1 N1 C5 42.6(3) 3_766 .
O4 Gd1 N7 C31 20.7(4) . .
O8 Gd1 N7 C31 159.7(4) . .
O5 Gd1 N7 C31 97.2(4) . .
O3 Gd1 N7 C31 -176.4(5) . .
O1 Gd1 N7 C31 -120.6(4) . .
O2 Gd1 N7 C31 -22.2(6) 3_766 .
N1 Gd1 N7 C31 -59.8(4) . .
Gd2 Gd1 N7 C31 -163.6(4) . .
Gd2 Gd1 N7 C31 175.8(3) 3_766 .
O4 Gd1 N7 C35 -146.8(3) . .
O8 Gd1 N7 C35 -7.8(4) . .
O5 Gd1 N7 C35 -70.2(3) . .
O3 Gd1 N7 C35 16.1(3) . .
O1 Gd1 N7 C35 71.9(3) . .
O2 Gd1 N7 C35 170.3(3) 3_766 .
N1 Gd1 N7 C35 132.8(3) . .
Gd2 Gd1 N7 C35 28.9(3) . .
Gd2 Gd1 N7 C35 8.4(6) 3_766 .
Gd1 O1 C6 C7 164.7(4) . .
Gd2 O1 C6 C7 -16.2(8) . .
Gd1 O1 C6 C5 -16.0(5) . .
Gd2 O1 C6 C5 163.1(3) . .
N1 C5 C6 O1 3.5(6) . .
C4 C5 C6 O1 -175.9(4) . .
N1 C5 C6 C7 -177.1(4) . .
C4 C5 C6 C7 3.4(7) . .
C22 C23 C24 O2 171.4(5) . .
C22 C23 C24 C19 -6.4(8) . .
Gd1 O3 C36 C37 -160.5(4) . .
Gd2 O3 C36 C37 19.8(8) . .
Gd1 O3 C36 C35 19.5(6) . .
Gd2 O3 C36 C35 -160.2(3) . .
C2 C3 C4 C9 -180.0(6) . .
C2 C3 C4 C5 1.0(8) . .
N1 C5 C4 C3 -2.4(8) . .
C6 C5 C4 C3 177.1(5) . .
N1 C5 C4 C9 178.6(5) . .
C6 C5 C4 C9 -2.0(8) . .
C4 C3 C2 C1 1.2(9) . .
C31 N7 C35 C34 -2.5(7) . .
Gd1 N7 C35 C34 166.4(4) . .
C31 N7 C35 C36 177.3(5) . .
Gd1 N7 C35 C36 -13.7(5) . .
C33 C34 C35 N7 2.1(8) . .
C39 C34 C35 N7 -176.5(5) . .
C33 C34 C35 C36 -177.8(5) . .
C39 C34 C35 C36 3.7(8) . .
O3 C36 C35 N7 -2.1(7) . .
C37 C36 C35 N7 177.9(5) . .
O3 C36 C35 C34 177.7(4) . .
C37 C36 C35 C34 -2.2(7) . .
C39 N8 C40 C41 -177.2(6) . .
C35 C34 C33 C32 0.3(8) . .
C39 C34 C33 C32 178.8(6) . .
C34 C33 C32 C31 -2.1(9) . .
O3 C36 C37 C38 -180.0(5) . .
C35 C36 C37 C38 0.0(8) . .
C39 C38 C37 C36 0.8(9) . .
C18 N4 C19 C24 -177.6(4) . .
Gd2 N4 C19 C24 12.7(5) . .
C18 N4 C19 C20 0.7(7) . .
Gd2 N4 C19 C20 -169.1(4) . .
O2 C24 C19 N4 8.0(7) . .
C23 C24 C19 N4 -174.1(4) . .
O2 C24 C19 C20 -170.3(4) . .
C23 C24 C19 C20 7.6(7) . .
C37 C38 C39 N8 178.5(6) . .
C37 C38 C39 C34 0.8(9) . .
C40 N8 C39 C38 29.5(9) . .
C40 N8 C39 C34 -152.7(6) . .
C33 C34 C39 C38 178.6(6) . .
C35 C34 C39 C38 -2.9(8) . .
C33 C34 C39 N8 0.8(8) . .
C35 C34 C39 N8 179.2(5) . .
Gd1 O5 C52 C51 -20.8(8) . .
Gd1 O5 C52 C53 158.1(4) . .
C19 N4 C18 C17 0.3(8) . .
Gd2 N4 C18 C17 168.7(4) . .
C16 C17 C18 N4 -0.4(9) . .
Gd2 O6 C61 C62 17.1(8) . .
Gd2 O6 C61 C60 -161.2(4) . .
Gd1 O4 C50 C51 8.7(8) . .
Gd1 O4 C50 C49 -170.4(3) . .
O4 C50 C49 C48 -117.0(6) . .
C51 C50 C49 C48 63.8(7) . .
O4 C50 C49 C46 1.9(8) . .
C51 C50 C49 C46 -177.3(7) . .
O4 C50 C49 C47 124.4(7) . .
C51 C50 C49 C47 -54.8(8) . .
O4 C50 C51 C52 6.6(9) . .
C49 C50 C51 C52 -174.2(5) . .
O5 C52 C51 C50 -0.2(9) . .
C53 C52 C51 C50 -179.2(6) . .
O1 C6 C7 C8 176.9(5) . .
C5 C6 C7 C8 -2.4(7) . .
N4 C19 C20 C16 -1.6(8) . .
C24 C19 C20 C16 176.6(5) . .
N4 C19 C20 C21 179.4(5) . .
C24 C19 C20 C21 -2.4(8) . .
C10 N2 C9 C8 28.5(9) . .
C10 N2 C9 C4 -151.5(6) . .
C3 C4 C9 C8 -179.5(5) . .
C5 C4 C9 C8 -0.5(8) . .
C3 C4 C9 N2 0.5(8) . .
C5 C4 C9 N2 179.5(5) . .
C35 N7 C31 C32 0.6(8) . .
Gd1 N7 C31 C32 -166.4(4) . .
C33 C32 C31 N7 1.7(9) . .
Gd2 O7 C63 C62 -20.7(8) . .
Gd2 O7 C63 C64 160.7(4) . .
C66 C64 C63 O7 73.6(7) . .
C67 C64 C63 O7 -166.0(6) . .
C65 C64 C63 O7 -44.9(7) . .
C66 C64 C63 C62 -105.0(7) . .
C67 C64 C63 C62 15.3(8) . .
C65 C64 C63 C62 136.5(6) . .
N8 C40 C41 C42 6.0(13) . .
N8 C40 C41 C45 -177.9(9) . .
C18 C17 C16 C20 -0.6(9) . .
C19 C20 C16 C17 1.5(9) . .
C21 C20 C16 C17 -179.6(6) . .
O6 C61 C60 C59 -135.0(8) . .
C62 C61 C60 C59 46.6(9) . .
O6 C61 C60 C58 103.0(7) . .
C62 C61 C60 C58 -75.4(8) . .
O6 C61 C60 C57 -11.9(8) . .
C62 C61 C60 C57 169.7(6) . .
C23 C24 O2 Gd2 155.7(4) . .
C19 C24 O2 Gd2 -26.6(5) . .
C23 C24 O2 Gd1 -63.9(6) . 3_766
C19 C24 O2 Gd1 113.9(4) . 3_766
O7 Gd2 O2 C24 -54.5(3) . .
O6 Gd2 O2 C24 -127.8(3) . .
O8 Gd2 O2 C24 152.1(3) 3_766 .
O3 Gd2 O2 C24 14.3(4) . .
O1 Gd2 O2 C24 163.0(3) . .
O8 Gd2 O2 C24 87.3(3) . .
N4 Gd2 O2 C24 22.9(3) . .
Gd1 Gd2 O2 C24 88.3(3) . .
Gd2 Gd2 O2 C24 118.5(3) 3_766 .
Gd1 Gd2 O2 C24 145.9(4) 3_766 .
O7 Gd2 O2 Gd1 159.57(14) . 3_766
O6 Gd2 O2 Gd1 86.33(14) . 3_766
O8 Gd2 O2 Gd1 6.17(11) 3_766 3_766
O3 Gd2 O2 Gd1 -131.61(16) . 3_766
O1 Gd2 O2 Gd1 17.2(2) . 3_766
O8 Gd2 O2 Gd1 -58.64(14) . 3_766
N4 Gd2 O2 Gd1 -122.95(16) . 3_766
Gd1 Gd2 O2 Gd1 -57.61(18) . 3_766
Gd2 Gd2 O2 Gd1 -27.43(10) 3_766 3_766
N2 C9 C8 C7 -178.4(5) . .
C4 C9 C8 C7 1.6(8) . .
C6 C7 C8 C9 0.0(8) . .
C25 N5 C21 C22 14.1(13) . .
C25 N5 C21 C20 -164.7(9) . .
C16 C20 C21 C22 177.0(6) . .
C19 C20 C21 C22 -4.1(8) . .
C16 C20 C21 N5 -4.1(9) . .
C19 C20 C21 N5 174.8(5) . .
O7 C63 C62 C61 -2.9(9) . .
C64 C63 C62 C61 175.7(5) . .
O6 C61 C62 C63 4.1(9) . .
C60 C61 C62 C63 -177.6(5) . .
N5 C21 C22 C23 -173.3(6) . .
C20 C21 C22 C23 5.4(9) . .
C24 C23 C22 C21 0.0(9) . .
C5 N1 C1 C2 1.1(8) . .
Gd1 N1 C1 C2 172.7(4) . .
C3 C2 C1 N1 -2.3(9) . .
C9 N2 C10 C11 177.9(6) . .
O5 C52 C53 C56 -6.2(10) . .
C51 C52 C53 C56 172.9(8) . .
O5 C52 C53 C54 128.2(7) . .
C51 C52 C53 C54 -52.8(9) . .
O5 C52 C53 C55 -120.8(7) . .
C51 C52 C53 C55 58.2(8) . .
N2 C10 C11 C12 4.3(12) . .
N2 C10 C11 C15 -171.2(7) . .
C45 C41 C42 C43 1.2(16) . .
C40 C41 C42 C43 177.4(10) . .
C12 C11 C15 C14 -0.1(13) . .
C10 C11 C15 C14 175.7(8) . .
C42 C41 C45 C44 -2.7(16) . .
C40 C41 C45 C44 -178.9(10) . .
C21 N5 C25 C26 176.5(8) . .
C27B C26 C25 N5 29(2) . .
C30A C26 C25 N5 131.7(15) . .
C27A C26 C25 N5 -32.0(19) . .
C30B C26 C25 N5 -148.1(12) . .
C43 N9 C44 C45 2(2) . .
C41 C45 C44 N9 1(2) . .
C11 C15 C14 N3 0.5(17) . .
C44 N9 C43 C42 -4(2) . .
C41 C42 C43 N9 2(2) . .
C15 C14 N3 C13 0(2) . .
C15 C11 C12 C13 -1.0(16) . .
C10 C11 C12 C13 -176.7(10) . .
C29A N6 C28A C27A -20(3) . .
C28B N6 C28A C27A -58(2) . .
C29B N6 C28A C27A 53(2) . .
C27B C26 C30B C29B 4(2) . .
C30A C26 C30B C29B -56.1(16) . .
C27A C26 C30B C29B 54.9(17) . .
C25 C26 C30B C29B -178.8(12) . .
C29A N6 C28B C27B -68(3) . .
C28A N6 C28B C27B 78(3) . .
C29B N6 C28B C27B -8(3) . .
C14 N3 C13 C12 -1(2) . .
C11 C12 C13 N3 2(2) . .
C26 C30B C29B N6 -6(2) . .
C29A N6 C29B C30B 69(2) . .
C28B N6 C29B C30B 8(2) . .
C28A N6 C29B C30B -49(2) . .
O4 Gd1 O8 Gd2 -69.34(19) . 3_766
O5 Gd1 O8 Gd2 -127.46(15) . 3_766
O3 Gd1 O8 Gd2 149.77(16) . 3_766
O1 Gd1 O8 Gd2 77.36(13) . 3_766
O2 Gd1 O8 Gd2 -6.49(12) 3_766 3_766
N1 Gd1 O8 Gd2 51.6(2) . 3_766
N7 Gd1 O8 Gd2 172.77(13) . 3_766
Gd2 Gd1 O8 Gd2 112.64(16) . 3_766
O4 Gd1 O8 Gd2 178.02(11) . .
O5 Gd1 O8 Gd2 119.90(12) . .
O3 Gd1 O8 Gd2 37.13(10) . .
O1 Gd1 O8 Gd2 -35.28(10) . .
O2 Gd1 O8 Gd2 -119.13(13) 3_766 .
N1 Gd1 O8 Gd2 -61.05(18) . .
N7 Gd1 O8 Gd2 60.13(18) . .
Gd2 Gd1 O8 Gd2 -112.64(16) 3_766 .
O7 Gd2 O8 Gd1 -81.95(18) . .
O6 Gd2 O8 Gd1 82.34(19) . .
O8 Gd2 O8 Gd1 116.33(15) 3_766 .
O2 Gd2 O8 Gd1 179.07(10) . .
O3 Gd2 O8 Gd1 -37.22(10) . .
O1 Gd2 O8 Gd1 35.49(10) . .
N4 Gd2 O8 Gd1 -122.56(13) . .
Gd2 Gd2 O8 Gd1 116.33(15) 3_766 .
Gd1 Gd2 O8 Gd1 148.68(9) 3_766 .
O7 Gd2 O8 Gd2 161.72(14) . 3_766
O6 Gd2 O8 Gd2 -34.0(2) . 3_766
O8 Gd2 O8 Gd2 0.0 3_766 3_766
O2 Gd2 O8 Gd2 62.73(13) . 3_766
O3 Gd2 O8 Gd2 -153.55(14) . 3_766
O1 Gd2 O8 Gd2 -80.84(12) . 3_766
N4 Gd2 O8 Gd2 121.11(13) . 3_766
Gd1 Gd2 O8 Gd2 -116.33(15) . 3_766
Gd1 Gd2 O8 Gd2 32.35(9) 3_766 3_766
C30A C26 C27B C28B 51.9(19) . .
C27A C26 C27B C28B -80(2) . .
C25 C26 C27B C28B 180.0(14) . .
C30B C26 C27B C28B -3(3) . .
N6 C28B C27B C26 6(3) . .
C27B C26 C30A C29A -53(2) . .
C27A C26 C30A C29A -14(2) . .
C25 C26 C30A C29A -178.1(16) . .
C30B C26 C30A C29A 77.6(19) . .
N6 C28A C27A C26 -4(3) . .
C27B C26 C27A C28A 72(2) . .
C30A C26 C27A C28A 19(3) . .
C25 C26 C27A C28A -174.7(17) . .
C30B C26 C27A C28A -51(2) . .
C28B N6 C29A C30A 61(3) . .
C28A N6 C29A C30A 29(4) . .
C29B N6 C29A C30A -62(2) . .
C26 C30A C29A N6 -11(4) . .
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 0.000 0.000 0.000 315 23 ' '
2 0.140 -0.033 0.585 22 2 ' '
3 0.860 0.033 0.415 22 2 ' '
4 0.500 0.500 0.500 315 23 ' '
5 0.360 0.467 0.915 22 2 ' '
6 0.640 0.533 0.085 22 2 ' '
