#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:33:28 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188098 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/64/7226423.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_7226423
loop_
_publ_author_name
'Rong, Jiewei'
'Zhang, Wenwei'
'Bai, Junfeng'
_publ_section_title
;
 Highly thermostable lanthanide(iii) MOFs constructed from
 4,4′,4′′-s-triazine-2,4,6-triyl-tribenzoate ligand:
 synthesis, structure, and tunable white-light emission
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7728
_journal_paper_doi               10.1039/C6CE01585A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C59 H58 Gd2 N6 O18 S5'
_chemical_formula_weight         1613.91
_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
;
2016-03-29 deposited with the CCDC.
2016-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                109.6540(10)
_cell_angle_beta                 111.3560(10)
_cell_angle_gamma                96.9450(10)
_cell_formula_units_Z            2
_cell_length_a                   16.0579(7)
_cell_length_b                   16.2365(7)
_cell_length_c                   17.1282(8)
_cell_measurement_reflns_used    2879
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      1.28
_cell_volume                     3763.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27441
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    1.949
_exptl_absorpt_correction_T_max  0.6850
_exptl_absorpt_correction_T_min  0.6113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         2.726
_refine_diff_density_min         -1.813
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         18557
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1199P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.1931
_reflns_number_gt                13467
_reflns_number_total             18557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01585a2.cif
_cod_data_source_block           gd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7226417--7226424.cif.
;
_cod_original_cell_volume        3762.9(3)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7226423
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
Gd1 Gd 0.690519(18) 0.19346(2) 1.394021(19) 0.03024(10) Uani 1 1 d .
Gd2 Gd -0.310159(17) -0.322214(19) 0.362797(18) 0.02662(9) Uani 1 1 d .
S1 S 0.76398(17) 0.01575(16) 1.45927(19) 0.0781(8) Uani 1 1 d U
S3 S 0.68927(14) 0.42286(13) 1.50521(13) 0.0492(4) Uani 1 1 d U
S4 S -0.07049(12) -0.32717(15) 0.46360(14) 0.0507(5) Uani 1 1 d U
S5 S -0.35139(17) -0.55482(15) 0.18934(19) 0.0741(7) Uani 1 1 d U
S6 S -0.47343(11) -0.21901(12) 0.42009(12) 0.0425(4) Uani 1 1 d U
O1 O 0.5462(3) 0.0744(4) 1.3603(3) 0.0480(12) Uani 1 1 d .
O2 O 0.5325(3) 0.1575(4) 1.2810(4) 0.0543(14) Uani 1 1 d .
O3 O -0.2245(3) -0.2016(3) 1.3401(3) 0.0417(11) Uani 1 1 d .
O4 O -0.2955(3) -0.3322(4) 1.2207(3) 0.0482(12) Uani 1 1 d .
O5 O -0.2708(3) -0.3216(3) 0.5146(3) 0.0336(9) Uani 1 1 d .
O6 O -0.1838(3) -0.2006(3) 0.5244(3) 0.0374(10) Uani 1 1 d .
O7 O 0.7014(3) 0.2470(4) 1.2783(4) 0.0506(13) Uani 1 1 d .
O8 O 0.8340(3) 0.2524(4) 1.3819(3) 0.0539(14) Uani 1 1 d .
O9 O 1.5430(3) 0.5971(3) 1.3546(3) 0.0320(9) Uani 1 1 d .
O10 O 1.5315(3) 0.6320(3) 1.2388(3) 0.0351(9) Uani 1 1 d .
O11 O 0.8061(3) 0.3010(3) 0.5493(3) 0.0343(9) Uani 1 1 d .
O12 O 0.6793(3) 0.2243(3) 0.5433(3) 0.0391(10) Uani 1 1 d .
O13 O 0.7802(3) 0.1105(4) 1.4611(4) 0.0541(13) Uani 1 1 d .
O14 O 0.6826(5) 0.0647(4) 1.2674(4) 0.0689(16) Uani 1 1 d U
H14A H 0.7052 0.0261 1.2943 0.083 Uiso 1 1 calc R
O15 O 0.6460(3) 0.3322(3) 1.4258(3) 0.0479(12) Uani 1 1 d .
O16 O -0.1664(3) -0.3591(4) 0.3889(3) 0.0479(12) Uani 1 1 d .
O17 O -0.3400(3) -0.4832(3) 0.2805(4) 0.0520(13) Uani 1 1 d .
O18 O -0.3790(3) -0.2057(3) 0.4176(3) 0.0408(10) Uani 1 1 d .
N1 N 0.0596(3) -0.1083(4) 1.1317(3) 0.0342(11) Uani 1 1 d .
N2 N -0.0759(3) -0.1737(4) 0.9909(3) 0.0328(11) Uani 1 1 d .
N3 N 0.0635(3) -0.0925(4) 1.0001(3) 0.0332(11) Uani 1 1 d .
N4 N 1.0632(3) 0.3982(4) 1.1511(3) 0.0322(11) Uani 1 1 d .
N5 N 0.9188(3) 0.3378(4) 1.0176(3) 0.0322(11) Uani 1 1 d .
N6 N 1.0543(3) 0.4068(4) 1.0131(3) 0.0319(11) Uani 1 1 d .
C1 C 0.4985(4) 0.0965(5) 1.2994(4) 0.0371(14) Uani 1 1 d U
C2 C 0.3945(4) 0.0505(4) 1.2450(4) 0.0340(13) Uani 1 1 d U
C3 C 0.3488(4) -0.0091(5) 1.2682(5) 0.0439(16) Uani 1 1 d .
H3 H 0.3820 -0.0218 1.3178 0.053 Uiso 1 1 calc R
C4 C 0.3427(4) 0.0693(5) 1.1701(5) 0.0474(18) Uani 1 1 d .
H4 H 0.3725 0.1095 1.1543 0.057 Uiso 1 1 calc R
C5 C 0.2569(4) -0.0480(5) 1.2193(5) 0.0424(16) Uani 1 1 d .
H5 H 0.2270 -0.0863 1.2368 0.051 Uiso 1 1 calc R
C6 C 0.2488(5) 0.0292(6) 1.1200(5) 0.0502(18) Uani 1 1 d .
H6 H 0.2145 0.0428 1.0714 0.060 Uiso 1 1 calc R
C7 C 0.2055(4) -0.0328(4) 1.1435(4) 0.0321(13) Uani 1 1 d .
C8 C 0.1039(4) -0.0804(4) 1.0886(4) 0.0289(12) Uani 1 1 d .
C9 C -0.0300(4) -0.1521(4) 1.0804(4) 0.0299(12) Uani 1 1 d .
C10 C -0.0826(4) -0.1807(4) 1.1268(4) 0.0306(12) Uani 1 1 d .
C11 C -0.0544(4) -0.1349(5) 1.2180(4) 0.0408(16) Uani 1 1 d .
H11 H 0.0001 -0.0874 1.2518 0.049 Uiso 1 1 calc R
C12 C -0.1609(4) -0.2537(5) 1.0780(4) 0.0436(16) Uani 1 1 d .
H12 H -0.1814 -0.2863 1.0151 0.052 Uiso 1 1 calc R
C13 C -0.1042(5) -0.1566(5) 1.2627(4) 0.0453(17) Uani 1 1 d .
H13 H -0.0844 -0.1227 1.3253 0.054 Uiso 1 1 calc R
C14 C -0.2081(5) -0.2779(5) 1.1223(5) 0.0445(16) Uani 1 1 d .
H14 H -0.2588 -0.3295 1.0893 0.053 Uiso 1 1 calc R
C15 C -0.1835(4) -0.2290(4) 1.2139(4) 0.0320(13) Uani 1 1 d .
C16 C -0.2380(4) -0.2561(5) 1.2614(4) 0.0336(13) Uani 1 1 d .
C17 C -0.0264(4) -0.1423(4) 0.9534(4) 0.0302(12) Uani 1 1 d .
C18 C -0.0738(4) -0.1632(4) 0.8542(4) 0.0298(12) Uani 1 1 d .
C19 C -0.1588(4) -0.2307(5) 0.8003(4) 0.0433(16) Uani 1 1 d .
H19 H -0.1859 -0.2596 0.8273 0.052 Uiso 1 1 calc R
C20 C -0.0348(4) -0.1219(5) 0.8122(4) 0.0380(15) Uani 1 1 d .
H20 H 0.0217 -0.0770 0.8474 0.046 Uiso 1 1 calc R
C21 C -0.2029(4) -0.2544(5) 0.7059(4) 0.0389(15) Uani 1 1 d .
H21 H -0.2604 -0.2977 0.6707 0.047 Uiso 1 1 calc R
C22 C -0.0795(4) -0.1468(5) 0.7169(4) 0.0443(17) Uani 1 1 d .
H22 H -0.0533 -0.1178 0.6895 0.053 Uiso 1 1 calc R
C23 C -0.1630(4) -0.2150(4) 0.6641(4) 0.0303(12) Uani 1 1 d .
C24 C -0.2083(4) -0.2474(4) 0.5603(4) 0.0315(12) Uani 1 1 d .
C25 C 0.7886(4) 0.2612(5) 1.3105(4) 0.0380(15) Uani 1 1 d .
C26 C 0.8363(4) 0.2855(5) 1.2564(4) 0.0371(14) Uani 1 1 d .
C27 C 0.9315(4) 0.3185(5) 1.2961(4) 0.0453(18) Uani 1 1 d .
H27 H 0.9664 0.3250 1.3558 0.054 Uiso 1 1 calc R
C28 C 0.7848(5) 0.2723(6) 1.1675(5) 0.0500(19) Uani 1 1 d .
H28 H 0.7203 0.2498 1.1409 0.060 Uiso 1 1 calc R
C29 C 0.9763(4) 0.3424(5) 1.2472(4) 0.0402(16) Uani 1 1 d .
H29 H 1.0406 0.3670 1.2754 0.048 Uiso 1 1 calc R
C30 C 0.8290(4) 0.2928(6) 1.1166(4) 0.0471(19) Uani 1 1 d .
H30 H 0.7941 0.2819 1.0555 0.057 Uiso 1 1 calc R
C31 C 0.9258(4) 0.3297(4) 1.1576(4) 0.0317(13) Uani 1 1 d .
C32 C 0.9710(3) 0.3569(4) 1.1058(4) 0.0279(12) Uani 1 1 d .
C33 C 1.1008(3) 0.4223(4) 1.1012(4) 0.0289(12) Uani 1 1 d .
C34 C 1.2026(4) 0.4664(4) 1.1463(4) 0.0292(12) Uani 1 1 d .
C35 C 1.2565(4) 0.4794(5) 1.2360(4) 0.0416(16) Uani 1 1 d .
H35 H 1.2290 0.4602 1.2685 0.050 Uiso 1 1 calc R
C36 C 1.2433(4) 0.4953(5) 1.0981(4) 0.0352(14) Uani 1 1 d .
H36 H 1.2072 0.4865 1.0379 0.042 Uiso 1 1 calc R
C37 C 1.3509(4) 0.5206(5) 1.2770(4) 0.0428(16) Uani 1 1 d .
H37 H 1.3867 0.5287 1.3370 0.051 Uiso 1 1 calc R
C38 C 1.3400(3) 0.5384(4) 1.1406(4) 0.0324(13) Uani 1 1 d U
H38 H 1.3680 0.5587 1.1090 0.039 Uiso 1 1 calc R
C39 C 1.3926(3) 0.5499(4) 1.2305(4) 0.0302(12) Uani 1 1 d .
C40 C 1.4959(3) 0.5955(4) 1.2780(4) 0.0275(11) Uani 1 1 d .
C41 C 0.9634(4) 0.3641(4) 0.9739(4) 0.0303(12) Uani 1 1 d .
C42 C 0.9105(4) 0.3440(5) 0.8757(4) 0.0321(13) Uani 1 1 d .
C43 C 0.8157(4) 0.2995(5) 0.8297(4) 0.0383(15) Uani 1 1 d .
H43 H 0.7852 0.2836 0.8617 0.046 Uiso 1 1 calc R
C44 C 0.9535(4) 0.3687(6) 0.8284(4) 0.0456(18) Uani 1 1 d .
H44 H 1.0162 0.4008 0.8589 0.055 Uiso 1 1 calc R
C45 C 0.7663(4) 0.2787(5) 0.7377(4) 0.0350(14) Uani 1 1 d .
H45 H 0.7027 0.2502 0.7079 0.042 Uiso 1 1 calc R
C46 C 0.9045(4) 0.3466(6) 0.7349(4) 0.0474(19) Uani 1 1 d .
H46 H 0.9350 0.3633 0.7033 0.057 Uiso 1 1 calc R
C47 C 0.8128(4) 0.3009(4) 0.6893(4) 0.0295(12) Uani 1 1 d .
C48 C 0.7615(4) 0.2748(4) 0.5873(4) 0.0284(11) Uani 1 1 d .
C49 C 0.7571(11) 0.0304(10) 1.5669(10) 0.131(5) Uani 1 1 d U
H49A H 0.8118 0.0755 1.6176 0.197 Uiso 1 1 calc R
H49B H 0.7530 -0.0264 1.5731 0.197 Uiso 1 1 calc R
H49C H 0.7030 0.0499 1.5668 0.197 Uiso 1 1 calc R
C50 C 0.8749(7) -0.0009(7) 1.4946(9) 0.093(3) Uani 1 1 d U
H50A H 0.9021 0.0084 1.4558 0.140 Uiso 1 1 calc R
H50B H 0.8702 -0.0619 1.4904 0.140 Uiso 1 1 calc R
H50C H 0.9133 0.0415 1.5571 0.140 Uiso 1 1 calc R
C51 C 0.6621(9) 0.0175(9) 1.1757(8) 0.115(4) Uani 1 1 d U
H51A H 0.6212 0.0424 1.1393 0.173 Uiso 1 1 calc R
H51B H 0.6324 -0.0456 1.1562 0.173 Uiso 1 1 calc R
H51C H 0.7187 0.0228 1.1682 0.173 Uiso 1 1 calc R
C53 C 0.7748(6) 0.4780(6) 1.4828(7) 0.072(3) Uani 1 1 d U
H53A H 0.8233 0.4479 1.4881 0.108 Uiso 1 1 calc R
H53B H 0.8008 0.5404 1.5266 0.108 Uiso 1 1 calc R
H53C H 0.7467 0.4754 1.4218 0.108 Uiso 1 1 calc R
C54 C 0.6080(6) 0.4839(6) 1.4791(6) 0.061(2) Uani 1 1 d U
H54A H 0.5959 0.4841 1.4200 0.091 Uiso 1 1 calc R
H54B H 0.6325 0.5453 1.5251 0.091 Uiso 1 1 calc R
H54C H 0.5513 0.4556 1.4780 0.091 Uiso 1 1 calc R
C55 C -0.0106(5) -0.2361(6) 0.4560(7) 0.069(2) Uani 1 1 d U
H55A H -0.0134 -0.2546 0.3954 0.103 Uiso 1 1 calc R
H55B H 0.0532 -0.2163 0.5005 0.103 Uiso 1 1 calc R
H55C H -0.0384 -0.1869 0.4677 0.103 Uiso 1 1 calc R
C56 C -0.0150(5) -0.4118(6) 0.4233(7) 0.065(2) Uani 1 1 d U
H56A H -0.0335 -0.4642 0.4335 0.097 Uiso 1 1 calc R
H56B H 0.0514 -0.3869 0.4561 0.097 Uiso 1 1 calc R
H56C H -0.0334 -0.4292 0.3587 0.097 Uiso 1 1 calc R
C57 C -0.4381(8) -0.5419(8) 0.0988(8) 0.098(4) Uani 1 1 d U
H57A H -0.4961 -0.5520 0.1031 0.146 Uiso 1 1 calc R
H57B H -0.4449 -0.5853 0.0409 0.146 Uiso 1 1 calc R
H57C H -0.4205 -0.4814 0.1029 0.146 Uiso 1 1 calc R
C58 C -0.2460(9) -0.5225(9) 0.1723(9) 0.115(4) Uani 1 1 d U
H58A H -0.2396 -0.4633 0.1715 0.172 Uiso 1 1 calc R
H58B H -0.2523 -0.5662 0.1149 0.172 Uiso 1 1 calc R
H58C H -0.1920 -0.5215 0.2217 0.172 Uiso 1 1 calc R
C59 C -0.4891(6) -0.1083(6) 0.4567(7) 0.065(2) Uani 1 1 d U
H59A H -0.4353 -0.0678 0.5120 0.098 Uiso 1 1 calc R
H59B H -0.5432 -0.1106 0.4685 0.098 Uiso 1 1 calc R
H59C H -0.4972 -0.0866 0.4095 0.098 Uiso 1 1 calc R
C60 C -0.4564(5) -0.2376(6) 0.5201(5) 0.0533(18) Uani 1 1 d U
H60A H -0.4336 -0.2900 0.5168 0.080 Uiso 1 1 calc R
H60B H -0.5145 -0.2475 0.5243 0.080 Uiso 1 1 calc R
H60C H -0.4119 -0.1852 0.5733 0.080 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'
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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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 O15 144.17(18) . .
O13 Gd1 O14 74.6(2) . .
O15 Gd1 O14 140.81(19) . .
O13 Gd1 O2 134.55(18) . .
O15 Gd1 O2 73.33(18) . .
O14 Gd1 O2 77.9(2) . .
O13 Gd1 O11 72.53(18) . 1_556
O15 Gd1 O11 73.37(16) . 1_556
O14 Gd1 O11 138.41(19) . 1_556
O2 Gd1 O11 143.60(18) . 1_556
O13 Gd1 O7 128.26(17) . .
O15 Gd1 O7 74.53(18) . .
O14 Gd1 O7 72.3(2) . .
O2 Gd1 O7 74.10(16) . .
O11 Gd1 O7 110.28(17) 1_556 .
O13 Gd1 O8 83.33(18) . .
O15 Gd1 O8 96.53(19) . .
O14 Gd1 O8 79.3(2) . .
O2 Gd1 O8 125.93(16) . .
O11 Gd1 O8 72.31(15) 1_556 .
O7 Gd1 O8 52.35(15) . .
O13 Gd1 O12 74.39(18) . 1_556
O15 Gd1 O12 76.41(16) . 1_556
O14 Gd1 O12 137.70(19) . 1_556
O2 Gd1 O12 105.10(16) . 1_556
O11 Gd1 O12 52.52(13) 1_556 1_556
O7 Gd1 O12 149.81(18) . 1_556
O8 Gd1 O12 124.30(15) . 1_556
O13 Gd1 O1 86.94(17) . .
O15 Gd1 O1 103.60(18) . .
O14 Gd1 O1 77.9(2) . .
O2 Gd1 O1 51.98(16) . .
O11 Gd1 O1 124.40(14) 1_556 .
O7 Gd1 O1 122.50(16) . .
O8 Gd1 O1 156.81(19) . .
O12 Gd1 O1 72.46(15) 1_556 .
O13 Gd1 C48 68.74(19) . 1_556
O15 Gd1 C48 75.84(16) . 1_556
O14 Gd1 C48 143.29(19) . 1_556
O2 Gd1 C48 128.24(18) . 1_556
O11 Gd1 C48 26.32(14) 1_556 1_556
O7 Gd1 C48 134.04(19) . 1_556
O8 Gd1 C48 97.86(16) . 1_556
O12 Gd1 C48 26.47(14) 1_556 1_556
O1 Gd1 C48 98.13(16) . 1_556
O13 Gd1 C25 105.48(19) . .
O15 Gd1 C25 86.3(2) . .
O14 Gd1 C25 73.0(2) . .
O2 Gd1 C25 100.09(18) . .
O11 Gd1 C25 92.02(17) 1_556 .
O7 Gd1 C25 26.42(16) . .
O8 Gd1 C25 25.98(16) . .
O12 Gd1 C25 143.58(18) 1_556 .
O1 Gd1 C25 143.57(17) . .
C48 Gd1 C25 118.30(18) 1_556 .
O13 Gd1 C1 111.0(2) . .
O15 Gd1 C1 88.46(19) . .
O14 Gd1 C1 76.5(2) . .
O2 Gd1 C1 26.11(18) . .
O11 Gd1 C1 139.64(16) 1_556 .
O7 Gd1 C1 98.52(18) . .
O8 Gd1 C1 146.95(17) . .
O12 Gd1 C1 88.66(16) 1_556 .
O1 Gd1 C1 25.88(17) . .
C48 Gd1 C1 114.99(17) 1_556 .
C25 Gd1 C1 123.10(19) . .
O16 Gd2 O18 143.45(17) . .
O16 Gd2 O17 70.59(17) . .
O18 Gd2 O17 143.98(16) . .
O16 Gd2 O5 81.15(16) . .
O18 Gd2 O5 82.23(15) . .
O17 Gd2 O5 97.10(17) . .
O16 Gd2 O10 139.66(16) . 1_344
O18 Gd2 O10 75.37(16) . 1_344
O17 Gd2 O10 76.20(16) . 1_344
O5 Gd2 O10 125.89(13) . 1_344
O16 Gd2 O3 79.10(17) . 1_554
O18 Gd2 O3 82.59(16) . 1_554
O17 Gd2 O3 125.48(17) . 1_554
O5 Gd2 O3 122.02(14) . 1_554
O10 Gd2 O3 103.23(14) 1_344 1_554
O16 Gd2 O4 78.69(17) . 1_554
O18 Gd2 O4 113.64(17) . 1_554
O17 Gd2 O4 77.54(18) . 1_554
O5 Gd2 O4 159.79(16) . 1_554
O10 Gd2 O4 72.25(14) 1_344 1_554
O3 Gd2 O4 52.29(15) 1_554 1_554
O16 Gd2 O9 130.69(16) . 1_344
O18 Gd2 O9 74.32(15) . 1_344
O17 Gd2 O9 70.95(16) . 1_344
O5 Gd2 O9 74.23(13) . 1_344
O10 Gd2 O9 52.56(13) 1_344 1_344
O3 Gd2 O9 149.83(15) 1_554 1_344
O4 Gd2 O9 120.88(14) 1_554 1_344
O16 Gd2 O6 71.97(16) . .
O18 Gd2 O6 72.26(15) . .
O17 Gd2 O6 133.82(16) . .
O5 Gd2 O6 50.91(13) . .
O10 Gd2 O6 147.59(15) 1_344 .
O3 Gd2 O6 71.15(14) 1_554 .
O4 Gd2 O6 119.95(14) 1_554 .
O9 Gd2 O6 118.07(14) 1_344 .
O16 Gd2 C16 74.38(17) . 1_554
O18 Gd2 C16 101.39(17) . 1_554
O17 Gd2 C16 100.28(19) . 1_554
O5 Gd2 C16 143.04(16) . 1_554
O10 Gd2 C16 90.02(15) 1_344 1_554
O3 Gd2 C16 26.52(17) 1_554 1_554
O4 Gd2 C16 26.13(17) 1_554 1_554
O9 Gd2 C16 142.47(15) 1_344 1_554
O6 Gd2 C16 94.69(16) . 1_554
O16 Gd2 C40 141.47(18) . 1_344
O18 Gd2 C40 73.60(17) . 1_344
O17 Gd2 C40 71.06(17) . 1_344
O5 Gd2 C40 99.99(15) . 1_344
O10 Gd2 C40 26.49(14) 1_344 1_344
O3 Gd2 C40 127.99(16) 1_554 1_344
O4 Gd2 C40 96.66(15) 1_554 1_344
O9 Gd2 C40 26.08(14) 1_344 1_344
O6 Gd2 C40 137.46(15) . 1_344
C16 Gd2 C40 116.43(16) 1_554 1_344
O16 Gd2 C24 75.40(17) . .
O18 Gd2 C24 75.59(17) . .
O17 Gd2 C24 117.14(18) . .
O5 Gd2 C24 25.56(14) . .
O10 Gd2 C24 142.18(15) 1_344 .
O3 Gd2 C24 96.50(16) 1_554 .
O4 Gd2 C24 142.83(15) 1_554 .
O9 Gd2 C24 96.26(15) 1_344 .
O6 Gd2 C24 25.36(14) . .
C16 Gd2 C24 119.18(17) 1_554 .
C40 Gd2 C24 120.15(16) 1_344 .
O13 S1 C50 104.1(4) . .
O13 S1 C49 105.1(5) . .
C50 S1 C49 94.5(7) . .
O15 S3 C54 103.8(4) . .
O15 S3 C53 103.7(4) . .
C54 S3 C53 98.4(4) . .
O16 S4 C55 107.1(4) . .
O16 S4 C56 104.2(4) . .
C55 S4 C56 99.5(4) . .
O17 S5 C57 108.4(5) . .
O17 S5 C58 108.2(5) . .
C57 S5 C58 101.3(6) . .
O18 S6 C60 106.1(3) . .
O18 S6 C59 105.3(3) . .
C60 S6 C59 98.8(4) . .
C1 O1 Gd1 89.2(4) . .
C1 O2 Gd1 96.3(4) . .
C16 O3 Gd2 92.0(4) . 1_556
C16 O4 Gd2 92.0(4) . 1_556
C24 O5 Gd2 97.5(3) . .
C24 O6 Gd2 88.7(4) . .
C25 O7 Gd1 93.1(4) . .
C25 O8 Gd1 92.4(3) . .
C40 O9 Gd2 92.4(3) . 1_766
C40 O10 Gd2 92.9(3) . 1_766
C48 O11 Gd1 93.0(3) . 1_554
C48 O12 Gd1 90.5(3) . 1_554
S1 O13 Gd1 136.7(3) . .
C51 O14 Gd1 152.9(7) . .
C51 O14 H14A 103.6 . .
Gd1 O14 H14A 103.6 . .
S3 O15 Gd1 132.6(3) . .
S4 O16 Gd2 138.3(3) . .
S5 O17 Gd2 142.4(3) . .
S6 O18 Gd2 127.1(3) . .
C9 N1 C8 115.3(5) . .
C9 N2 C17 115.2(5) . .
C8 N3 C17 114.7(5) . .
C33 N4 C32 114.7(5) . .
C32 N5 C41 115.7(5) . .
C33 N6 C41 115.8(5) . .
O1 C1 O2 122.5(5) . .
O1 C1 C2 120.0(6) . .
O2 C1 C2 117.4(6) . .
O1 C1 Gd1 64.9(3) . .
O2 C1 Gd1 57.6(3) . .
C2 C1 Gd1 175.0(5) . .
C3 C2 C4 118.9(6) . .
C3 C2 C1 121.5(6) . .
C4 C2 C1 119.6(5) . .
C5 C3 C2 120.1(6) . .
C5 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C6 C4 C2 120.8(6) . .
C6 C4 H4 119.6 . .
C2 C4 H4 119.6 . .
C3 C5 C7 121.7(6) . .
C3 C5 H5 119.2 . .
C7 C5 H5 119.2 . .
C4 C6 C7 118.8(6) . .
C4 C6 H6 120.6 . .
C7 C6 H6 120.6 . .
C5 C7 C6 119.6(5) . .
C5 C7 C8 120.0(5) . .
C6 C7 C8 120.4(5) . .
N1 C8 N3 124.7(5) . .
N1 C8 C7 116.9(5) . .
N3 C8 C7 118.4(5) . .
N1 C9 N2 125.4(5) . .
N1 C9 C10 117.0(5) . .
N2 C9 C10 117.6(5) . .
C11 C10 C12 118.7(5) . .
C11 C10 C9 120.3(5) . .
C12 C10 C9 121.0(5) . .
C10 C11 C13 122.0(6) . .
C10 C11 H11 119.0 . .
C13 C11 H11 119.0 . .
C14 C12 C10 119.7(6) . .
C14 C12 H12 120.2 . .
C10 C12 H12 120.2 . .
C15 C13 C11 119.5(6) . .
C15 C13 H13 120.3 . .
C11 C13 H13 120.3 . .
C12 C14 C15 122.3(6) . .
C12 C14 H14 118.9 . .
C15 C14 H14 118.9 . .
C14 C15 C13 117.7(5) . .
C14 C15 C16 121.5(5) . .
C13 C15 C16 120.7(5) . .
O4 C16 O3 122.0(5) . .
O4 C16 C15 118.3(6) . .
O3 C16 C15 119.7(6) . .
O4 C16 Gd2 61.8(3) . 1_556
O3 C16 Gd2 61.5(3) . 1_556
C15 C16 Gd2 168.4(4) . 1_556
N2 C17 N3 124.4(5) . .
N2 C17 C18 117.8(5) . .
N3 C17 C18 117.8(5) . .
C20 C18 C19 118.9(5) . .
C20 C18 C17 122.4(5) . .
C19 C18 C17 118.6(5) . .
C21 C19 C18 119.6(5) . .
C21 C19 H19 120.2 . .
C18 C19 H19 120.2 . .
C18 C20 C22 120.9(5) . .
C18 C20 H20 119.6 . .
C22 C20 H20 119.6 . .
C23 C21 C19 121.3(5) . .
C23 C21 H21 119.4 . .
C19 C21 H21 119.4 . .
C23 C22 C20 119.6(5) . .
C23 C22 H22 120.2 . .
C20 C22 H22 120.2 . .
C21 C23 C22 119.6(5) . .
C21 C23 C24 120.3(5) . .
C22 C23 C24 120.0(5) . .
O6 C24 O5 122.9(5) . .
O6 C24 C23 120.0(5) . .
O5 C24 C23 117.1(5) . .
O6 C24 Gd2 65.9(3) . .
O5 C24 Gd2 56.9(3) . .
C23 C24 Gd2 173.8(4) . .
O8 C25 O7 121.9(5) . .
O8 C25 C26 120.6(5) . .
O7 C25 C26 117.5(6) . .
O8 C25 Gd1 61.6(3) . .
O7 C25 Gd1 60.5(3) . .
C26 C25 Gd1 172.8(5) . .
C28 C26 C27 120.2(5) . .
C28 C26 C25 120.0(6) . .
C27 C26 C25 119.8(5) . .
C26 C27 C29 120.3(6) . .
C26 C27 H27 119.8 . .
C29 C27 H27 119.8 . .
C26 C28 C30 120.0(6) . .
C26 C28 H28 120.0 . .
C30 C28 H28 120.0 . .
C31 C29 C27 120.4(6) . .
C31 C29 H29 119.8 . .
C27 C29 H29 119.8 . .
C31 C30 C28 120.1(6) . .
C31 C30 H30 119.9 . .
C28 C30 H30 119.9 . .
C29 C31 C30 118.8(5) . .
C29 C31 C32 121.4(5) . .
C30 C31 C32 119.8(5) . .
N5 C32 N4 124.7(5) . .
N5 C32 C31 118.2(5) . .
N4 C32 C31 117.0(5) . .
N6 C33 N4 124.9(5) . .
N6 C33 C34 117.5(5) . .
N4 C33 C34 117.5(5) . .
C36 C34 C35 120.0(5) . .
C36 C34 C33 119.2(5) . .
C35 C34 C33 120.8(5) . .
C37 C35 C34 120.1(5) . .
C37 C35 H35 119.9 . .
C34 C35 H35 119.9 . .
C34 C36 C38 119.8(5) . .
C34 C36 H36 120.1 . .
C38 C36 H36 120.1 . .
C39 C37 C35 120.8(6) . .
C39 C37 H37 119.6 . .
C35 C37 H37 119.6 . .
C39 C38 C36 118.9(5) . .
C39 C38 H38 120.5 . .
C36 C38 H38 120.5 . .
C37 C39 C38 120.3(5) . .
C37 C39 C40 119.3(5) . .
C38 C39 C40 120.4(5) . .
O9 C40 O10 122.1(5) . .
O9 C40 C39 119.3(5) . .
O10 C40 C39 118.6(5) . .
O9 C40 Gd2 61.5(3) . 1_766
O10 C40 Gd2 60.6(3) . 1_766
C39 C40 Gd2 178.4(4) . 1_766
N5 C41 N6 124.2(5) . .
N5 C41 C42 118.7(5) . .
N6 C41 C42 117.0(5) . .
C44 C42 C43 118.8(5) . .
C44 C42 C41 120.6(5) . .
C43 C42 C41 120.6(5) . .
C45 C43 C42 121.0(5) . .
C45 C43 H43 119.5 . .
C42 C43 H43 119.5 . .
C42 C44 C46 120.6(5) . .
C42 C44 H44 119.7 . .
C46 C44 H44 119.7 . .
C43 C45 C47 119.3(5) . .
C43 C45 H45 120.3 . .
C47 C45 H45 120.3 . .
C47 C46 C44 120.7(6) . .
C47 C46 H46 119.7 . .
C44 C46 H46 119.7 . .
C46 C47 C45 119.5(5) . .
C46 C47 C48 119.9(5) . .
C45 C47 C48 120.6(5) . .
O11 C48 O12 122.7(5) . .
O11 C48 C47 117.2(5) . .
O12 C48 C47 119.9(5) . .
O11 C48 Gd1 60.7(3) . 1_554
O12 C48 Gd1 63.0(3) . 1_554
C47 C48 Gd1 165.7(4) . 1_554
S1 C49 H49A 109.5 . .
S1 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
S1 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
S1 C50 H50A 109.5 . .
S1 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
S1 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O14 C51 H51A 109.5 . .
O14 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
O14 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
S3 C53 H53A 109.5 . .
S3 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
S3 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
S3 C54 H54A 109.5 . .
S3 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
S3 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
S4 C55 H55A 109.5 . .
S4 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
S4 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
S4 C56 H56A 109.5 . .
S4 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
S4 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
S5 C57 H57A 109.5 . .
S5 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
S5 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
S5 C58 H58A 109.5 . .
S5 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
S5 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
S6 C59 H59A 109.5 . .
S6 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
S6 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
S6 C60 H60A 109.5 . .
S6 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
S6 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O13 2.348(5) .
Gd1 O15 2.393(5) .
Gd1 O14 2.403(6) .
Gd1 O2 2.415(5) .
Gd1 O11 2.463(4) 1_556
Gd1 O7 2.468(4) .
Gd1 O8 2.493(4) .
Gd1 O12 2.513(4) 1_556
Gd1 O1 2.575(4) .
Gd1 C48 2.820(6) 1_556
Gd1 C25 2.832(6) .
Gd1 C1 2.843(6) .
Gd2 O16 2.378(4) .
Gd2 O18 2.397(4) .
Gd2 O17 2.403(5) .
Gd2 O5 2.439(4) .
Gd2 O10 2.465(4) 1_344
Gd2 O3 2.476(4) 1_554
Gd2 O4 2.484(5) 1_554
Gd2 O9 2.487(4) 1_344
Gd2 O6 2.635(4) .
Gd2 C16 2.816(5) 1_554
Gd2 C40 2.826(5) 1_344
Gd2 C24 2.885(6) .
S1 O13 1.517(6) .
S1 C50 1.748(10) .
S1 C49 1.824(13) .
S3 O15 1.490(5) .
S3 C54 1.751(8) .
S3 C53 1.775(9) .
S4 O16 1.484(5) .
S4 C55 1.735(9) .
S4 C56 1.807(8) .
S5 O17 1.530(6) .
S5 C57 1.763(11) .
S5 C58 1.863(12) .
S6 O18 1.524(4) .
S6 C60 1.767(7) .
S6 C59 1.776(8) .
O1 C1 1.241(8) .
O2 C1 1.259(8) .
O3 C16 1.258(8) .
O3 Gd2 2.476(4) 1_556
O4 C16 1.241(8) .
O4 Gd2 2.484(5) 1_556
O5 C24 1.255(7) .
O6 C24 1.236(7) .
O7 C25 1.262(7) .
O8 C25 1.241(8) .
O9 C40 1.243(7) .
O9 Gd2 2.487(4) 1_766
O10 C40 1.262(7) .
O10 Gd2 2.465(4) 1_766
O11 C48 1.252(7) .
O11 Gd1 2.463(4) 1_554
O12 C48 1.257(7) .
O12 Gd1 2.513(4) 1_554
O14 C51 1.384(13) .
O14 H14A 0.9300 .
N1 C9 1.327(7) .
N1 C8 1.336(7) .
N2 C9 1.330(7) .
N2 C17 1.341(7) .
N3 C8 1.345(7) .
N3 C17 1.350(7) .
N4 C33 1.340(7) .
N4 C32 1.348(7) .
N5 C32 1.335(7) .
N5 C41 1.336(7) .
N6 C33 1.333(7) .
N6 C41 1.339(7) .
C1 C2 1.521(8) .
C2 C3 1.390(8) .
C2 C4 1.407(9) .
C3 C5 1.340(9) .
C3 H3 0.9300 .
C4 C6 1.370(9) .
C4 H4 0.9300 .
C5 C7 1.384(8) .
C5 H5 0.9300 .
C6 C7 1.401(9) .
C6 H6 0.9300 .
C7 C8 1.494(7) .
C9 C10 1.484(7) .
C10 C11 1.350(8) .
C10 C12 1.375(8) .
C11 C13 1.382(8) .
C11 H11 0.9300 .
C12 C14 1.362(8) .
C12 H12 0.9300 .
C13 C15 1.380(8) .
C13 H13 0.9300 .
C14 C15 1.372(9) .
C14 H14 0.9300 .
C15 C16 1.513(7) .
C16 Gd2 2.816(5) 1_556
C17 C18 1.479(7) .
C18 C20 1.383(8) .
C18 C19 1.399(8) .
C19 C21 1.395(8) .
C19 H19 0.9300 .
C20 C22 1.404(8) .
C20 H20 0.9300 .
C21 C23 1.370(8) .
C21 H21 0.9300 .
C22 C23 1.388(8) .
C22 H22 0.9300 .
C23 C24 1.517(8) .
C25 C26 1.513(7) .
C26 C28 1.367(9) .
C26 C27 1.373(8) .
C27 C29 1.400(8) .
C27 H27 0.9300 .
C28 C30 1.402(8) .
C28 H28 0.9300 .
C29 C31 1.377(8) .
C29 H29 0.9300 .
C30 C31 1.401(8) .
C30 H30 0.9300 .
C31 C32 1.471(7) .
C33 C34 1.485(7) .
C34 C36 1.382(8) .
C34 C35 1.387(8) .
C35 C37 1.379(8) .
C35 H35 0.9300 .
C36 C38 1.415(7) .
C36 H36 0.9300 .
C37 C39 1.369(8) .
C37 H37 0.9300 .
C38 C39 1.393(7) .
C38 H38 0.9300 .
C39 C40 1.509(7) .
C40 Gd2 2.826(5) 1_766
C41 C42 1.477(7) .
C42 C44 1.361(8) .
C42 C43 1.392(8) .
C43 C45 1.376(8) .
C43 H43 0.9300 .
C44 C46 1.393(8) .
C44 H44 0.9300 .
C45 C47 1.399(8) .
C45 H45 0.9300 .
C46 C47 1.355(8) .
C46 H46 0.9300 .
C47 C48 1.511(7) .
C48 Gd1 2.820(6) 1_554
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
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
O13 Gd1 O1 C1 -158.9(4) . .
O15 Gd1 O1 C1 55.8(4) . .
O14 Gd1 O1 C1 -84.0(4) . .
O2 Gd1 O1 C1 0.1(4) . .
O11 Gd1 O1 C1 134.8(4) 1_556 .
O7 Gd1 O1 C1 -24.3(5) . .
O8 Gd1 O1 C1 -93.7(5) . .
O12 Gd1 O1 C1 126.5(4) 1_556 .
C48 Gd1 O1 C1 133.1(4) 1_556 .
C25 Gd1 O1 C1 -46.7(5) . .
O13 Gd1 O2 C1 30.1(6) . .
O15 Gd1 O2 C1 -123.2(5) . .
O14 Gd1 O2 C1 83.8(4) . .
O11 Gd1 O2 C1 -98.6(5) 1_556 .
O7 Gd1 O2 C1 158.6(5) . .
O8 Gd1 O2 C1 150.9(4) . .
O12 Gd1 O2 C1 -52.7(5) 1_556 .
O1 Gd1 O2 C1 -0.1(4) . .
C48 Gd1 O2 C1 -67.3(5) 1_556 .
C25 Gd1 O2 C1 153.8(4) . .
O16 Gd2 O5 C24 74.6(4) . .
O18 Gd2 O5 C24 -72.7(4) . .
O17 Gd2 O5 C24 143.6(4) . .
O10 Gd2 O5 C24 -138.3(4) 1_344 .
O3 Gd2 O5 C24 3.4(4) 1_554 .
O4 Gd2 O5 C24 70.5(6) 1_554 .
O9 Gd2 O5 C24 -148.6(4) 1_344 .
O6 Gd2 O5 C24 0.7(3) . .
C16 Gd2 O5 C24 25.9(5) 1_554 .
C40 Gd2 O5 C24 -144.5(4) 1_344 .
O16 Gd2 O6 C24 -93.9(4) . .
O18 Gd2 O6 C24 93.7(4) . .
O17 Gd2 O6 C24 -56.7(4) . .
O5 Gd2 O6 C24 -0.7(3) . .
O10 Gd2 O6 C24 96.8(4) 1_344 .
O3 Gd2 O6 C24 -178.2(4) 1_554 .
O4 Gd2 O6 C24 -158.7(4) 1_554 .
O9 Gd2 O6 C24 33.2(4) 1_344 .
C16 Gd2 O6 C24 -165.8(4) 1_554 .
C40 Gd2 O6 C24 55.6(4) 1_344 .
O13 Gd1 O7 C25 -34.6(5) . .
O15 Gd1 O7 C25 114.0(5) . .
O14 Gd1 O7 C25 -87.2(5) . .
O2 Gd1 O7 C25 -169.3(5) . .
O11 Gd1 O7 C25 48.8(5) 1_556 .
O8 Gd1 O7 C25 2.7(4) . .
O12 Gd1 O7 C25 97.8(5) 1_556 .
O1 Gd1 O7 C25 -149.5(4) . .
C48 Gd1 O7 C25 62.3(5) 1_556 .
C1 Gd1 O7 C25 -160.0(4) . .
O13 Gd1 O8 C25 148.6(5) . .
O15 Gd1 O8 C25 -67.5(5) . .
O14 Gd1 O8 C25 73.1(5) . .
O2 Gd1 O8 C25 6.7(6) . .
O11 Gd1 O8 C25 -137.7(5) 1_556 .
O7 Gd1 O8 C25 -2.8(4) . .
O12 Gd1 O8 C25 -145.5(4) 1_556 .
O1 Gd1 O8 C25 82.8(6) . .
C48 Gd1 O8 C25 -144.0(5) 1_556 .
C1 Gd1 O8 C25 29.8(7) . .
C50 S1 O13 Gd1 159.2(6) . .
C49 S1 O13 Gd1 -102.1(7) . .
O15 Gd1 O13 S1 126.6(5) . .
O14 Gd1 O13 S1 -60.8(5) . .
O2 Gd1 O13 S1 -5.9(7) . .
O11 Gd1 O13 S1 145.0(5) 1_556 .
O7 Gd1 O13 S1 -112.6(5) . .
O8 Gd1 O13 S1 -141.5(5) . .
O12 Gd1 O13 S1 90.1(5) 1_556 .
O1 Gd1 O13 S1 17.4(5) . .
C48 Gd1 O13 S1 117.4(5) 1_556 .
C25 Gd1 O13 S1 -127.8(5) . .
C1 Gd1 O13 S1 7.7(6) . .
O13 Gd1 O14 C51 -166.2(16) . .
O15 Gd1 O14 C51 7.0(17) . .
O2 Gd1 O14 C51 50.4(16) . .
O11 Gd1 O14 C51 -127.4(16) 1_556 .
O7 Gd1 O14 C51 -26.5(16) . .
O8 Gd1 O14 C51 -80.2(16) . .
O12 Gd1 O14 C51 149.7(15) 1_556 .
O1 Gd1 O14 C51 103.7(16) . .
C48 Gd1 O14 C51 -169.0(15) 1_556 .
C25 Gd1 O14 C51 -54.2(16) . .
C1 Gd1 O14 C51 77.1(16) . .
C54 S3 O15 Gd1 -175.1(4) . .
C53 S3 O15 Gd1 82.4(5) . .
O13 Gd1 O15 S3 21.5(6) . .
O14 Gd1 O15 S3 -147.2(4) . .
O2 Gd1 O15 S3 168.2(5) . .
O11 Gd1 O15 S3 3.1(4) 1_556 .
O7 Gd1 O15 S3 -114.1(4) . .
O8 Gd1 O15 S3 -66.2(4) . .
O12 Gd1 O15 S3 57.6(4) 1_556 .
O1 Gd1 O15 S3 125.4(4) . .
C48 Gd1 O15 S3 30.3(4) 1_556 .
C25 Gd1 O15 S3 -90.1(4) . .
C1 Gd1 O15 S3 146.6(4) . .
C55 S4 O16 Gd2 -84.1(6) . .
C56 S4 O16 Gd2 171.1(5) . .
O18 Gd2 O16 S4 17.4(6) . .
O17 Gd2 O16 S4 -147.3(5) . .
O5 Gd2 O16 S4 -46.5(4) . .
O10 Gd2 O16 S4 176.4(3) 1_344 .
O3 Gd2 O16 S4 78.7(5) 1_554 .
O4 Gd2 O16 S4 132.1(5) 1_554 .
O9 Gd2 O16 S4 -106.7(5) 1_344 .
O6 Gd2 O16 S4 5.2(4) . .
C16 Gd2 O16 S4 105.6(5) 1_554 .
C40 Gd2 O16 S4 -141.4(4) 1_344 .
C24 Gd2 O16 S4 -21.0(4) . .
C57 S5 O17 Gd2 -54.3(7) . .
C58 S5 O17 Gd2 54.7(7) . .
O16 Gd2 O17 S5 -86.4(5) . .
O18 Gd2 O17 S5 109.1(5) . .
O5 Gd2 O17 S5 -164.4(5) . .
O10 Gd2 O17 S5 70.4(5) 1_344 .
O3 Gd2 O17 S5 -26.2(6) 1_554 .
O4 Gd2 O17 S5 -4.1(5) 1_554 .
O9 Gd2 O17 S5 125.1(5) 1_344 .
O6 Gd2 O17 S5 -123.9(5) . .
C16 Gd2 O17 S5 -17.1(5) 1_554 .
C40 Gd2 O17 S5 97.5(5) 1_344 .
C24 Gd2 O17 S5 -147.6(5) . .
C60 S6 O18 Gd2 81.6(4) . .
C59 S6 O18 Gd2 -174.2(4) . .
O16 Gd2 O18 S6 -144.2(3) . .
O17 Gd2 O18 S6 10.8(5) . .
O5 Gd2 O18 S6 -80.6(3) . .
O10 Gd2 O18 S6 49.7(3) 1_344 .
O3 Gd2 O18 S6 155.5(3) 1_554 .
O4 Gd2 O18 S6 112.5(3) 1_554 .
O9 Gd2 O18 S6 -4.9(3) 1_344 .
O6 Gd2 O18 S6 -131.9(4) . .
C16 Gd2 O18 S6 136.7(3) 1_554 .
C40 Gd2 O18 S6 22.3(3) 1_344 .
C24 Gd2 O18 S6 -105.8(3) . .
Gd1 O1 C1 O2 -0.2(7) . .
Gd1 O1 C1 C2 -179.0(5) . .
Gd1 O2 C1 O1 0.2(7) . .
Gd1 O2 C1 C2 179.1(5) . .
O13 Gd1 C1 O1 22.7(4) . .
O15 Gd1 C1 O1 -126.5(4) . .
O14 Gd1 C1 O1 90.0(4) . .
O2 Gd1 C1 O1 -179.8(7) . .
O11 Gd1 C1 O1 -64.7(5) 1_556 .
O7 Gd1 C1 O1 159.4(4) . .
O8 Gd1 C1 O1 133.9(4) . .
O12 Gd1 C1 O1 -50.0(4) 1_556 .
C48 Gd1 C1 O1 -52.9(4) 1_556 .
C25 Gd1 C1 O1 149.0(4) . .
O13 Gd1 C1 O2 -157.5(4) . .
O15 Gd1 C1 O2 53.3(4) . .
O14 Gd1 C1 O2 -90.2(5) . .
O11 Gd1 C1 O2 115.0(4) 1_556 .
O7 Gd1 C1 O2 -20.8(5) . .
O8 Gd1 C1 O2 -46.3(6) . .
O12 Gd1 C1 O2 129.8(4) 1_556 .
O1 Gd1 C1 O2 179.8(7) . .
C48 Gd1 C1 O2 126.9(4) 1_556 .
C25 Gd1 C1 O2 -31.3(5) . .
O13 Gd1 C1 C2 -167(5) . .
O15 Gd1 C1 C2 44(5) . .
O14 Gd1 C1 C2 -100(5) . .
O2 Gd1 C1 C2 -9(5) . .
O11 Gd1 C1 C2 106(5) 1_556 .
O7 Gd1 C1 C2 -30(5) . .
O8 Gd1 C1 C2 -56(5) . .
O12 Gd1 C1 C2 120(5) 1_556 .
O1 Gd1 C1 C2 170(5) . .
C48 Gd1 C1 C2 118(5) 1_556 .
C25 Gd1 C1 C2 -41(5) . .
O1 C1 C2 C3 7.2(10) . .
O2 C1 C2 C3 -171.6(7) . .
Gd1 C1 C2 C3 -163(5) . .
O1 C1 C2 C4 -173.7(7) . .
O2 C1 C2 C4 7.4(10) . .
Gd1 C1 C2 C4 16(5) . .
C4 C2 C3 C5 0.5(11) . .
C1 C2 C3 C5 179.5(7) . .
C3 C2 C4 C6 -0.6(12) . .
C1 C2 C4 C6 -179.7(7) . .
C2 C3 C5 C7 1.9(12) . .
C2 C4 C6 C7 -1.4(12) . .
C3 C5 C7 C6 -4.0(12) . .
C3 C5 C7 C8 177.6(7) . .
C4 C6 C7 C5 3.7(12) . .
C4 C6 C7 C8 -177.9(7) . .
C9 N1 C8 N3 1.2(10) . .
C9 N1 C8 C7 -178.5(6) . .
C17 N3 C8 N1 -4.8(10) . .
C17 N3 C8 C7 175.0(6) . .
C5 C7 C8 N1 24.3(9) . .
C6 C7 C8 N1 -154.1(7) . .
C5 C7 C8 N3 -155.5(7) . .
C6 C7 C8 N3 26.1(10) . .
C8 N1 C9 N2 3.8(10) . .
C8 N1 C9 C10 -177.4(6) . .
C17 N2 C9 N1 -4.5(10) . .
C17 N2 C9 C10 176.7(6) . .
N1 C9 C10 C11 26.1(9) . .
N2 C9 C10 C11 -155.0(6) . .
N1 C9 C10 C12 -154.2(6) . .
N2 C9 C10 C12 24.6(9) . .
C12 C10 C11 C13 -3.0(11) . .
C9 C10 C11 C13 176.6(6) . .
C11 C10 C12 C14 0.2(11) . .
C9 C10 C12 C14 -179.5(6) . .
C10 C11 C13 C15 2.1(12) . .
C10 C12 C14 C15 3.7(12) . .
C12 C14 C15 C13 -4.5(11) . .
C12 C14 C15 C16 178.9(7) . .
C11 C13 C15 C14 1.6(11) . .
C11 C13 C15 C16 178.2(6) . .
Gd2 O4 C16 O3 -13.6(7) 1_556 .
Gd2 O4 C16 C15 166.9(5) 1_556 .
Gd2 O3 C16 O4 13.6(7) 1_556 .
Gd2 O3 C16 C15 -166.8(5) 1_556 .
C14 C15 C16 O4 12.3(10) . .
C13 C15 C16 O4 -164.1(7) . .
C14 C15 C16 O3 -167.3(7) . .
C13 C15 C16 O3 16.3(9) . .
C14 C15 C16 Gd2 100(2) . 1_556
C13 C15 C16 Gd2 -77(2) . 1_556
C9 N2 C17 N3 0.3(10) . .
C9 N2 C17 C18 -179.4(6) . .
C8 N3 C17 N2 4.0(9) . .
C8 N3 C17 C18 -176.3(6) . .
N2 C17 C18 C20 168.9(6) . .
N3 C17 C18 C20 -10.8(10) . .
N2 C17 C18 C19 -14.5(9) . .
N3 C17 C18 C19 165.8(6) . .
C20 C18 C19 C21 -0.5(11) . .
C17 C18 C19 C21 -177.3(6) . .
C19 C18 C20 C22 0.0(11) . .
C17 C18 C20 C22 176.7(7) . .
C18 C19 C21 C23 2.2(11) . .
C18 C20 C22 C23 -1.2(11) . .
C19 C21 C23 C22 -3.4(11) . .
C19 C21 C23 C24 174.9(6) . .
C20 C22 C23 C21 2.9(11) . .
C20 C22 C23 C24 -175.5(6) . .
Gd2 O6 C24 O5 1.2(6) . .
Gd2 O6 C24 C23 -178.0(5) . .
Gd2 O5 C24 O6 -1.3(7) . .
Gd2 O5 C24 C23 177.9(5) . .
C21 C23 C24 O6 165.1(6) . .
C22 C23 C24 O6 -16.6(10) . .
C21 C23 C24 O5 -14.2(9) . .
C22 C23 C24 O5 164.2(6) . .
C21 C23 C24 Gd2 2(4) . .
C22 C23 C24 Gd2 -180(100) . .
O16 Gd2 C24 O6 78.6(4) . .
O18 Gd2 C24 O6 -78.9(4) . .
O17 Gd2 C24 O6 137.3(3) . .
O5 Gd2 C24 O6 178.8(6) . .
O10 Gd2 C24 O6 -119.8(4) 1_344 .
O3 Gd2 C24 O6 1.7(4) 1_554 .
O4 Gd2 C24 O6 31.4(5) 1_554 .
O9 Gd2 C24 O6 -150.9(4) 1_344 .
C16 Gd2 C24 O6 16.3(4) 1_554 .
C40 Gd2 C24 O6 -139.8(3) 1_344 .
O16 Gd2 C24 O5 -100.1(4) . .
O18 Gd2 C24 O5 102.3(4) . .
O17 Gd2 C24 O5 -41.4(4) . .
O10 Gd2 C24 O5 61.5(5) 1_344 .
O3 Gd2 C24 O5 -177.1(4) 1_554 .
O4 Gd2 C24 O5 -147.4(4) 1_554 .
O9 Gd2 C24 O5 30.3(4) 1_344 .
O6 Gd2 C24 O5 -178.8(6) . .
C16 Gd2 C24 O5 -162.5(3) 1_554 .
C40 Gd2 C24 O5 41.4(4) 1_344 .
O16 Gd2 C24 C23 -117(4) . .
O18 Gd2 C24 C23 85(4) . .
O17 Gd2 C24 C23 -59(4) . .
O5 Gd2 C24 C23 -17(4) . .
O10 Gd2 C24 C23 44(4) 1_344 .
O3 Gd2 C24 C23 166(4) 1_554 .
O4 Gd2 C24 C23 -165(4) 1_554 .
O9 Gd2 C24 C23 13(4) 1_344 .
O6 Gd2 C24 C23 164(4) . .
C16 Gd2 C24 C23 -180(100) 1_554 .
C40 Gd2 C24 C23 24(4) 1_344 .
Gd1 O8 C25 O7 5.1(8) . .
Gd1 O8 C25 C26 -172.2(6) . .
Gd1 O7 C25 O8 -5.1(8) . .
Gd1 O7 C25 C26 172.2(6) . .
O13 Gd1 C25 O8 -32.5(5) . .
O15 Gd1 C25 O8 113.1(5) . .
O14 Gd1 C25 O8 -100.6(5) . .
O2 Gd1 C25 O8 -174.5(5) . .
O11 Gd1 C25 O8 40.0(5) 1_556 .
O7 Gd1 C25 O8 175.1(8) . .
O12 Gd1 C25 O8 52.1(6) 1_556 .
O1 Gd1 C25 O8 -138.9(4) . .
C48 Gd1 C25 O8 41.4(5) 1_556 .
C1 Gd1 C25 O8 -161.1(4) . .
O13 Gd1 C25 O7 152.5(4) . .
O15 Gd1 C25 O7 -61.9(4) . .
O14 Gd1 C25 O7 84.4(5) . .
O2 Gd1 C25 O7 10.4(5) . .
O11 Gd1 C25 O7 -135.1(4) 1_556 .
O8 Gd1 C25 O7 -175.1(8) . .
O12 Gd1 C25 O7 -123.0(4) 1_556 .
O1 Gd1 C25 O7 46.1(6) . .
C48 Gd1 C25 O7 -133.7(4) 1_556 .
C1 Gd1 C25 O7 23.8(5) . .
O13 Gd1 C25 C26 77(4) . .
O15 Gd1 C25 C26 -137(4) . .
O14 Gd1 C25 C26 9(4) . .
O2 Gd1 C25 C26 -65(4) . .
O11 Gd1 C25 C26 150(4) 1_556 .
O7 Gd1 C25 C26 -75(4) . .
O8 Gd1 C25 C26 110(4) . .
O12 Gd1 C25 C26 162(3) 1_556 .
O1 Gd1 C25 C26 -29(4) . .
C48 Gd1 C25 C26 151(4) 1_556 .
C1 Gd1 C25 C26 -52(4) . .
O8 C25 C26 C28 163.1(8) . .
O7 C25 C26 C28 -14.2(11) . .
Gd1 C25 C26 C28 57(4) . .
O8 C25 C26 C27 -15.2(11) . .
O7 C25 C26 C27 167.5(7) . .
Gd1 C25 C26 C27 -121(3) . .
C28 C26 C27 C29 2.6(12) . .
C25 C26 C27 C29 -179.1(7) . .
C27 C26 C28 C30 -0.2(12) . .
C25 C26 C28 C30 -178.5(7) . .
C26 C27 C29 C31 -2.6(12) . .
C26 C28 C30 C31 -2.2(13) . .
C27 C29 C31 C30 0.2(11) . .
C27 C29 C31 C32 178.0(7) . .
C28 C30 C31 C29 2.1(11) . .
C28 C30 C31 C32 -175.7(7) . .
C41 N5 C32 N4 -1.3(10) . .
C41 N5 C32 C31 -180.0(6) . .
C33 N4 C32 N5 1.8(9) . .
C33 N4 C32 C31 -179.5(6) . .
C29 C31 C32 N5 176.2(6) . .
C30 C31 C32 N5 -6.0(10) . .
C29 C31 C32 N4 -2.6(9) . .
C30 C31 C32 N4 175.2(7) . .
C41 N6 C33 N4 0.2(9) . .
C41 N6 C33 C34 177.8(6) . .
C32 N4 C33 N6 -1.2(9) . .
C32 N4 C33 C34 -178.8(5) . .
N6 C33 C34 C36 4.7(9) . .
N4 C33 C34 C36 -177.6(6) . .
N6 C33 C34 C35 -175.8(6) . .
N4 C33 C34 C35 1.9(9) . .
C36 C34 C35 C37 -0.3(11) . .
C33 C34 C35 C37 -179.8(7) . .
C35 C34 C36 C38 -0.2(10) . .
C33 C34 C36 C38 179.3(6) . .
C34 C35 C37 C39 0.4(12) . .
C34 C36 C38 C39 0.7(10) . .
C35 C37 C39 C38 0.1(11) . .
C35 C37 C39 C40 179.4(7) . .
C36 C38 C39 C37 -0.6(10) . .
C36 C38 C39 C40 -180.0(6) . .
Gd2 O9 C40 O10 -2.3(6) 1_766 .
Gd2 O9 C40 C39 178.5(5) 1_766 .
Gd2 O10 C40 O9 2.3(6) 1_766 .
Gd2 O10 C40 C39 -178.4(5) 1_766 .
C37 C39 C40 O9 7.7(9) . .
C38 C39 C40 O9 -172.9(6) . .
C37 C39 C40 O10 -171.5(6) . .
C38 C39 C40 O10 7.9(9) . .
C37 C39 C40 Gd2 129(15) . 1_766
C38 C39 C40 Gd2 -51(16) . 1_766
C32 N5 C41 N6 0.1(10) . .
C32 N5 C41 C42 179.0(6) . .
C33 N6 C41 N5 0.4(10) . .
C33 N6 C41 C42 -178.5(6) . .
N5 C41 C42 C44 -179.3(7) . .
N6 C41 C42 C44 -0.3(10) . .
N5 C41 C42 C43 0.8(10) . .
N6 C41 C42 C43 179.8(6) . .
C44 C42 C43 C45 1.6(11) . .
C41 C42 C43 C45 -178.6(6) . .
C43 C42 C44 C46 -2.7(12) . .
C41 C42 C44 C46 177.4(7) . .
C42 C43 C45 C47 1.5(11) . .
C42 C44 C46 C47 0.8(13) . .
C44 C46 C47 C45 2.3(11) . .
C44 C46 C47 C48 -178.1(7) . .
C43 C45 C47 C46 -3.4(10) . .
C43 C45 C47 C48 177.0(6) . .
Gd1 O11 C48 O12 -11.8(6) 1_554 .
Gd1 O11 C48 C47 164.0(5) 1_554 .
Gd1 O12 C48 O11 11.5(6) 1_554 .
Gd1 O12 C48 C47 -164.1(5) 1_554 .
C46 C47 C48 O11 -3.3(9) . .
C45 C47 C48 O11 176.3(6) . .
C46 C47 C48 O12 172.5(7) . .
C45 C47 C48 O12 -7.8(9) . .
C46 C47 C48 Gd1 74.5(18) . 1_554
C45 C47 C48 Gd1 -105.9(16) . 1_554
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
1 0.500 1.000 1.000 715.6 79.0
