#------------------------------------------------------------------------------
#$Date: 2019-11-29 19:39:25 +0200 (Fri, 29 Nov 2019) $
#$Revision: 244809 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/29/7702918.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_7702918
loop_
_publ_author_name
'She, Shixiong'
'Chen, Yanmei'
'Zaworotko, Michael J.'
'Liu, Wei'
'Cao, Yanyuan'
'Wu, Jian'
'Li, Yahong'
_publ_section_title
;
 Synthesis, structures and magnetic properties of a family of
 nitrate-bridged octanuclear [Na2Ln6] (Ln = Dy, Tb, Gd, Sm) complexes.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10433
_journal_page_last               10438
_journal_paper_doi               10.1039/c3dt50417d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'C138 H127 N11 Na2 O49 Gd6, 2(NO3),14(H2O), 1(C2H6O)'
_chemical_formula_sum            'C140 H161 Gd6 N13 Na2 O70'
_chemical_formula_weight         4135.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-02-09
_audit_creation_method
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.296(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.6753(15)
_cell_length_b                   19.3572(10)
_cell_length_c                   30.6841(16)
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.56
_cell_volume                     16504.5(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  MoKα
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            61981
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.47
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.485
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS;Bruker,2000
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8576
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
 ?
;
_refine_diff_density_max         2.435
_refine_diff_density_min         -1.335
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1016
_refine_ls_number_reflns         14598
_refine_ls_number_restraints     227
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1050P)²+18.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1663
_reflns_number_gt                11134
_reflns_number_total             14598
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50417d.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7702918
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 '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 0.438533(13) 0.422993(18) 0.304048(12) 0.03796(12) Uani 1 1 d . D .
Gd2 Gd 0.468226(12) 0.628143(17) 0.297589(11) 0.03311(12) Uani 1 1 d . . .
Gd3 Gd 0.560785(12) 0.770857(18) 0.292443(11) 0.03676(12) Uani 1 1 d . . .
Na1 Na 0.55267(12) 0.34928(17) 0.31496(11) 0.0553(8) Uani 1 1 d . . .
O1 O 0.47726(17) 0.7487(2) 0.28346(15) 0.0367(11) Uani 1 1 d . . .
H1A H 0.4658 0.7736 0.3010 0.044 Uiso 1 1 d R . .
O2 O 0.54352(16) 0.6506(2) 0.28131(15) 0.0358(10) Uani 1 1 d . . .
H2A H 0.5657 0.6257 0.2970 0.043 Uiso 1 1 d R . .
O3 O 0.3998(2) 0.4017(3) 0.22950(18) 0.0491(13) Uani 1 1 d . . .
O4 O 0.3564(2) 0.3581(4) 0.1665(2) 0.0730(19) Uani 1 1 d . . .
O5 O 0.47453(19) 0.3179(3) 0.31784(19) 0.0516(13) Uani 1 1 d . D .
O6 O 0.5518(2) 0.2652(3) 0.3724(2) 0.0685(17) Uani 1 1 d . . .
O7 O 0.5563(5) 0.2485(5) 0.2689(4) 0.157(5) Uani 1 1 d . . .
H7A H 0.5633 0.2469 0.2441 0.235 Uiso 1 1 d R D .
H7B H 0.5494 0.2034 0.2769 0.235 Uiso 1 1 d R . .
O8 O 0.5000 0.4171(3) 0.2500 0.0374(15) Uani 1 2 d S . .
O9 O 0.46744(15) 0.5155(2) 0.26424(15) 0.0335(10) Uani 1 1 d . D .
O10 O 0.4314(2) 0.3998(3) 0.38216(19) 0.0629(15) Uani 1 1 d DU D .
H10A H 0.4053 0.3793 0.3830 0.075 Uiso 1 1 d R . .
O11 O 0.36534(19) 0.4776(3) 0.3124(2) 0.0558(14) Uani 1 1 d . D .
O12 O 0.42936(17) 0.5409(3) 0.33820(16) 0.0425(12) Uani 1 1 d . D .
O13 O 0.38303(18) 0.6362(3) 0.27336(18) 0.0516(14) Uani 1 1 d . D .
O14 O 0.52806(18) 0.5616(2) 0.34876(16) 0.0421(12) Uani 1 1 d . D .
O15 O 0.52152(19) 0.4474(3) 0.35037(17) 0.0461(12) Uani 1 1 d . D .
O16 O 0.48399(19) 0.6809(3) 0.36815(16) 0.0467(12) Uani 1 1 d . D .
O17 O 0.4195(2) 0.7798(3) 0.34493(19) 0.0662(17) Uani 1 1 d . . .
O18 O 0.5550(2) 0.8810(3) 0.2524(2) 0.0682(17) Uani 1 1 d . . .
H18A H 0.5692 0.9179 0.2710 0.102 Uiso 1 1 d R D .
H18B H 0.5231 0.8956 0.2397 0.102 Uiso 0.50 1 d PR . .
H18C H 0.5367 0.8898 0.2273 0.102 Uiso 0.50 1 d PR . .
O19 O 0.37270(18) 0.7335(3) 0.23475(18) 0.0486(13) Uani 1 1 d . . .
O20 O 0.5381(2) 0.8395(3) 0.34635(18) 0.0538(14) Uani 1 1 d . . .
O21 O 0.4881(3) 0.9269(3) 0.3334(2) 0.076(2) Uani 1 1 d . . .
O22 O 0.5980(2) 0.7223(3) 0.36354(16) 0.0474(13) Uani 1 1 d . . .
O23 O 0.6348(2) 0.6051(3) 0.34225(18) 0.0531(14) Uani 1 1 d . . .
O24 O 0.3654(2) 0.8423(3) 0.1802(2) 0.0547(14) Uani 1 1 d . . .
O25 O 0.3932(2) 0.9673(3) 0.1622(2) 0.0755(19) Uani 1 1 d . . .
N1 N 0.3728(2) 0.3284(3) 0.2966(2) 0.0512(17) Uani 1 1 d . D .
N2 N 0.5000 0.4837(5) 0.2500 0.048(2) Uani 1 2 d S . .
N3 N 0.2863(3) 0.4974(5) 0.3435(3) 0.085(3) Uani 1 1 d . . .
H3A H 0.2978 0.4740 0.3247 0.103 Uiso 1 1 calc R A 1
H3B H 0.2575 0.4896 0.3459 0.103 Uiso 1 1 calc R A 1
N4 N 0.2961(2) 0.7479(3) 0.1702(2) 0.0418(14) Uani 1 1 d . . .
H4B H 0.3239 0.7622 0.1850 0.050 Uiso 1 1 calc R B 1
N5 N 0.5488(2) 0.6166(3) 0.4297(2) 0.0431(15) Uani 1 1 d . . .
H5A H 0.5334 0.6199 0.4019 0.052 Uiso 0.50 1 calc PR C 1
N6 N 0.5960(3) 0.8210(3) 0.4254(2) 0.0512(16) Uani 1 1 d . . .
H6A H 0.5829 0.8044 0.3993 0.061 Uiso 1 1 calc R . .
C1 C 0.3196(3) 0.3706(4) 0.2276(3) 0.059(2) Uani 1 1 d . . .
C2 C 0.3255(3) 0.3473(4) 0.2709(3) 0.0491(19) Uani 1 1 d . . .
C3 C 0.2866(3) 0.3429(5) 0.2896(3) 0.060(2) Uani 1 1 d . . .
H3 H 0.2906 0.3256 0.3185 0.072 Uiso 1 1 calc R . .
C4 C 0.2416(4) 0.3642(5) 0.2655(4) 0.077(3) Uani 1 1 d . . .
H4A H 0.2156 0.3618 0.2785 0.092 Uiso 1 1 calc R D .
C5 C 0.2352(4) 0.3886(5) 0.2229(4) 0.074(3) Uani 1 1 d . . .
H5C H 0.2049 0.4033 0.2069 0.088 Uiso 1 1 calc R . .
C6 C 0.2749(3) 0.3917(5) 0.2029(3) 0.065(2) Uani 1 1 d . . .
C7 C 0.3612(3) 0.3767(4) 0.2063(3) 0.052(2) Uani 1 1 d . . .
C8 C 0.3781(3) 0.2710(4) 0.3163(3) 0.052(2) Uani 1 1 d . . .
H8A H 0.3508 0.2435 0.3120 0.062 Uiso 1 1 calc R D .
C9 C 0.4212(3) 0.2428(4) 0.3445(3) 0.052(2) Uani 1 1 d . . .
C10 C 0.4669(3) 0.2677(4) 0.3443(3) 0.0478(19) Uani 1 1 d . . .
C11 C 0.5078(3) 0.2361(4) 0.3729(3) 0.054(2) Uani 1 1 d . . .
C12 C 0.5041(4) 0.1819(5) 0.4011(3) 0.071(3) Uani 1 1 d . . .
H12 H 0.5315 0.1624 0.4199 0.086 Uiso 1 1 calc R D .
C13 C 0.4573(4) 0.1564(4) 0.4007(3) 0.070(3) Uani 1 1 d . . .
H13 H 0.4537 0.1198 0.4193 0.084 Uiso 1 1 calc R . .
C14 C 0.4168(4) 0.1866(5) 0.3723(3) 0.067(2) Uani 1 1 d . . .
H14 H 0.3864 0.1693 0.3717 0.080 Uiso 1 1 calc R D .
C15 C 0.5929(5) 0.2395(6) 0.4022(5) 0.109(4) Uani 1 1 d . . .
H15A H 0.5883 0.1916 0.4080 0.164 Uiso 1 1 calc R . .
H15B H 0.5989 0.2649 0.4298 0.164 Uiso 1 1 calc R . .
H15C H 0.6200 0.2442 0.3891 0.164 Uiso 1 1 calc R . .
C16 C 0.4688(4) 0.3915(7) 0.4204(3) 0.126(5) Uani 1 1 d DU D 1
H16A H 0.4986 0.3838 0.4116 0.151 Uiso 1 1 calc R D 1
H16B H 0.4627 0.3514 0.4370 0.151 Uiso 1 1 calc R D 1
C17 C 0.4736(7) 0.4526(9) 0.4490(5) 0.188(9) Uani 1 1 d DU D 1
H17C H 0.4971 0.4440 0.4767 0.282 Uiso 1 1 calc R D 1
H17D H 0.4431 0.4628 0.4552 0.282 Uiso 1 1 calc R D 1
H17E H 0.4837 0.4911 0.4338 0.282 Uiso 1 1 calc R D 1
C18 C 0.3604(3) 0.5624(4) 0.3671(3) 0.054(2) Uani 1 1 d . D 1
C19 C 0.3134(3) 0.5465(5) 0.3690(3) 0.063(3) Uani 1 1 d . D 1
C20 C 0.2937(5) 0.5861(6) 0.3994(5) 0.094(4) Uani 1 1 d . D 1
H20 H 0.2626 0.5762 0.4016 0.113 Uiso 1 1 calc R D 1
C21 C 0.3178(5) 0.6365(6) 0.4247(4) 0.089(4) Uani 1 1 d . D 1
H21 H 0.3031 0.6621 0.4433 0.107 Uiso 1 1 calc R D 1
C22 C 0.3645(5) 0.6509(6) 0.4235(4) 0.093(4) Uani 1 1 d . D 1
H22 H 0.3821 0.6842 0.4425 0.111 Uiso 1 1 calc R D 1
C23 C 0.3850(4) 0.6152(5) 0.3937(4) 0.081(3) Uani 1 1 d . D 1
H23 H 0.4158 0.6269 0.3915 0.098 Uiso 1 1 calc R D 1
C24 C 0.3852(3) 0.5257(4) 0.3370(3) 0.0461(19) Uani 1 1 d . D 1
C25 C 0.3057(3) 0.6580(4) 0.2260(3) 0.0500(19) Uani 1 1 d . D 1
C26 C 0.2773(3) 0.6901(4) 0.1881(3) 0.0466(19) Uani 1 1 d . D 1
C27 C 0.2321(3) 0.6654(5) 0.1680(3) 0.060(2) Uani 1 1 d . D 1
H27 H 0.2139 0.6862 0.1421 0.072 Uiso 1 1 calc R D 1
C28 C 0.2140(4) 0.6101(5) 0.1865(4) 0.082(3) Uani 1 1 d . D 1
H28 H 0.1836 0.5931 0.1727 0.099 Uiso 1 1 calc R D 1
C29 C 0.2409(3) 0.5793(5) 0.2256(4) 0.076(3) Uani 1 1 d . D 1
H29 H 0.2280 0.5434 0.2391 0.091 Uiso 1 1 calc R D 1
C30 C 0.2863(3) 0.6025(5) 0.2438(3) 0.066(3) Uani 1 1 d . D 1
H30 H 0.3049 0.5803 0.2690 0.079 Uiso 1 1 calc R D 1
C31 C 0.3575(3) 0.6781(4) 0.2463(2) 0.0421(17) Uani 1 1 d . D 1
C32 C 0.5754(3) 0.5030(4) 0.4109(2) 0.0432(17) Uani 1 1 d . D 1
C33 C 0.5809(3) 0.5599(4) 0.4414(3) 0.0462(18) Uani 1 1 d . D 1
C34 C 0.6155(3) 0.5573(5) 0.4818(3) 0.062(2) Uani 1 1 d . D 1
H34 H 0.6194 0.5946 0.5015 0.075 Uiso 1 1 calc R D 1
C35 C 0.6439(4) 0.5007(6) 0.4927(3) 0.083(3) Uani 1 1 d . D 1
H35 H 0.6668 0.4992 0.5201 0.100 Uiso 1 1 calc R D 1
C36 C 0.6390(4) 0.4467(6) 0.4644(4) 0.087(3) Uani 1 1 d . D 1
H36 H 0.6587 0.4082 0.4723 0.104 Uiso 1 1 calc R D 1
C37 C 0.6050(3) 0.4480(5) 0.4236(3) 0.067(2) Uani 1 1 d . D 1
H37 H 0.6024 0.4103 0.4044 0.080 Uiso 1 1 calc R D 1
C38 C 0.5386(3) 0.5040(4) 0.3664(2) 0.0392(16) Uani 1 1 d . D 1
C39 C 0.5405(3) 0.6642(4) 0.4569(3) 0.055(2) Uani 1 1 d . D 1
H39 H 0.5581 0.6628 0.4867 0.066 Uiso 1 1 calc R D 1
C40 C 0.5065(3) 0.7177(4) 0.4440(3) 0.0479(19) Uani 1 1 d . D 1
C41 C 0.4792(3) 0.7235(4) 0.3994(2) 0.0452(18) Uani 1 1 d . D 1
C42 C 0.4428(3) 0.7779(4) 0.3897(3) 0.0477(19) Uani 1 1 d . D 1
C43 C 0.4378(4) 0.8221(5) 0.4219(3) 0.066(2) Uani 1 1 d . D 1
H43 H 0.4158 0.8581 0.4144 0.079 Uiso 1 1 calc R D 1
C44 C 0.4643(4) 0.8157(5) 0.4661(3) 0.075(3) Uani 1 1 d . D 1
H44 H 0.4585 0.8456 0.4879 0.090 Uiso 1 1 calc R D 1
C45 C 0.4997(4) 0.7647(5) 0.4782(3) 0.062(2) Uani 1 1 d . D 1
H45 H 0.5184 0.7612 0.5075 0.075 Uiso 1 1 calc R D 1
C46 C 0.3743(8) 0.8148(10) 0.3338(8) 0.057(5) Uani 0.50 1 d PU D 1
H46A H 0.3665 0.8272 0.3025 0.086 Uiso 0.50 1 calc PR D 1
H46B H 0.3763 0.8558 0.3517 0.086 Uiso 0.50 1 calc PR D 1
H46C H 0.3497 0.7850 0.3395 0.086 Uiso 0.50 1 calc PR D 1
C46B C 0.3860(8) 0.8417(11) 0.3313(9) 0.064(6) Uani 0.50 1 d PU D 2
H46D H 0.3549 0.8310 0.3362 0.096 Uiso 0.50 1 calc PR D 2
H46E H 0.3827 0.8519 0.3001 0.096 Uiso 0.50 1 calc PR D 2
H46F H 0.3992 0.8810 0.3492 0.096 Uiso 0.50 1 calc PR D 2
C47 C 0.5401(3) 0.9168(4) 0.4066(3) 0.052(2) Uani 1 1 d . . .
C48 C 0.5747(3) 0.8825(4) 0.4372(3) 0.054(2) Uani 1 1 d . D .
C49 C 0.5901(4) 0.9080(5) 0.4815(3) 0.074(3) Uani 1 1 d . . .
H49 H 0.6136 0.8848 0.5028 0.089 Uiso 1 1 calc R D .
C50 C 0.5698(5) 0.9678(6) 0.4926(4) 0.093(4) Uani 1 1 d . D .
H50 H 0.5798 0.9850 0.5217 0.112 Uiso 1 1 calc R . .
C51 C 0.5365(4) 1.0015(5) 0.4627(4) 0.082(3) Uani 1 1 d . . .
H51 H 0.5239 1.0424 0.4708 0.098 Uiso 1 1 calc R D .
C52 C 0.5204(4) 0.9763(5) 0.4199(4) 0.073(3) Uani 1 1 d . D .
H52 H 0.4959 0.9993 0.3996 0.088 Uiso 1 1 calc R . .
C53 C 0.5192(3) 0.8943(5) 0.3572(3) 0.059(2) Uani 1 1 d . D .
C54 C 0.6325(3) 0.7871(4) 0.4488(3) 0.0499(19) Uani 1 1 d . D .
H54 H 0.6470 0.8042 0.4772 0.060 Uiso 1 1 calc R . .
C55 C 0.6525(3) 0.7260(4) 0.4351(3) 0.0474(19) Uani 1 1 d . . .
C56 C 0.6944(3) 0.6993(5) 0.4654(3) 0.067(3) Uani 1 1 d . D .
H56 H 0.7075 0.7207 0.4928 0.081 Uiso 1 1 calc R . .
C57 C 0.7152(4) 0.6409(6) 0.4530(3) 0.074(3) Uani 1 1 d . . .
H57 H 0.7424 0.6223 0.4725 0.089 Uiso 1 1 calc R D .
C58 C 0.6956(3) 0.6089(5) 0.4110(3) 0.060(2) Uani 1 1 d . D .
H58 H 0.7105 0.5698 0.4031 0.072 Uiso 1 1 calc R . .
C59 C 0.6557(3) 0.6338(3) 0.3823(3) 0.0414(17) Uani 1 1 d . . .
C60 C 0.6339(3) 0.6953(4) 0.3926(2) 0.0420(17) Uani 1 1 d . D .
C61 C 0.6516(4) 0.5383(5) 0.3319(3) 0.070(3) Uani 1 1 d . . .
H61A H 0.6306 0.5209 0.3048 0.105 Uiso 1 1 calc R D .
H61B H 0.6519 0.5070 0.3562 0.105 Uiso 1 1 calc R . .
H61C H 0.6836 0.5426 0.3277 0.105 Uiso 1 1 calc R . .
C62 C 0.2958(3) 0.8460(4) 0.1209(3) 0.0466(18) Uani 1 1 d . . .
C63 C 0.3392(3) 0.8736(4) 0.1465(3) 0.0464(19) Uani 1 1 d . D .
C64 C 0.3520(3) 0.9419(4) 0.1340(3) 0.058(2) Uani 1 1 d . . .
C65 C 0.3246(4) 0.9739(5) 0.0955(4) 0.072(3) Uani 1 1 d . D .
H65 H 0.3339 1.0167 0.0869 0.086 Uiso 1 1 calc R . .
C66 C 0.2837(4) 0.9426(6) 0.0702(4) 0.077(3) Uani 1 1 d . . .
H66 H 0.2656 0.9645 0.0446 0.093 Uiso 1 1 calc R D .
C67 C 0.2699(4) 0.8807(5) 0.0821(3) 0.065(2) Uani 1 1 d . D .
H67 H 0.2424 0.8602 0.0642 0.078 Uiso 1 1 calc R . .
C68 C 0.2759(3) 0.7828(4) 0.1332(3) 0.0499(19) Uani 1 1 d . D .
H68 H 0.2477 0.7658 0.1145 0.060 Uiso 1 1 calc R . .
C69 C 0.4060(5) 1.0377(5) 0.1554(5) 0.108(4) Uani 1 1 d . . .
H69A H 0.3822 1.0683 0.1617 0.162 Uiso 1 1 calc R D .
H69B H 0.4077 1.0437 0.1247 0.162 Uiso 1 1 calc R . .
H69C H 0.4368 1.0480 0.1752 0.162 Uiso 1 1 calc R . .
N7 N 0.3576(15) 0.276(3) 0.4315(19) 0.081(5) Uani 0.50 1 d PDU E 1
O26 O 0.3524(8) 0.3297(10) 0.4084(6) 0.097(6) Uani 0.50 1 d PDU E 1
O27 O 0.3227(8) 0.2371(13) 0.4291(10) 0.091(6) Uani 0.50 1 d PDU E 1
O28 O 0.3927(9) 0.2709(13) 0.4645(9) 0.095(6) Uani 0.50 1 d PDU E 1
N7B N 0.3557(17) 0.278(3) 0.4307(15) 0.077(5) Uani 0.50 1 d PDU F 2
O26B O 0.3420(9) 0.3091(10) 0.3945(5) 0.089(5) Uani 0.50 1 d PDU F 2
O27B O 0.3946(10) 0.2938(15) 0.4569(10) 0.118(7) Uani 0.50 1 d PDU F 2
O28B O 0.3346(8) 0.2249(13) 0.4379(8) 0.089(6) Uani 0.50 1 d PDU F 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'
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'
Na Na 0.0362 0.0249 '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'
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
O3 Gd1 Na1 103.27(14) . .
O3 Gd1 O8 67.26(13) . .
O3 Gd1 O9 76.97(16) . .
O3 Gd1 O10 141.45(19) . .
O3 Gd1 O11 88.05(19) . .
O3 Gd1 O12 119.43(18) . .
O3 Gd1 O15 138.73(17) . .
O3 Gd1 N1 68.15(19) . .
O3 Gd1 N2 73.92(13) . .
O3 Gd1 C24 107.8(2) . .
O5 Gd1 Na1 41.29(13) . .
O5 Gd1 O3 96.3(2) . .
O5 Gd1 O8 75.04(17) . .
O5 Gd1 O9 123.94(15) . .
O5 Gd1 O10 78.56(19) . .
O5 Gd1 O11 137.50(18) . .
O5 Gd1 O12 144.29(19) . .
O5 Gd1 O15 74.85(18) . .
O5 Gd1 N1 70.84(19) . .
O5 Gd1 N2 98.90(19) . .
O5 Gd1 C24 145.04(19) . .
O8 Gd1 Na1 46.20(8) . .
O8 Gd1 N2 25.9(2) . .
O8 Gd1 C24 137.45(19) . .
O9 Gd1 Na1 85.50(11) . .
O9 Gd1 O8 50.71(16) . .
O9 Gd1 O10 137.35(18) . .
O9 Gd1 O12 68.25(14) . .
O9 Gd1 O15 75.56(16) . .
O9 Gd1 N1 143.80(19) . .
O9 Gd1 N2 25.29(18) . .
O9 Gd1 C24 86.75(17) . .
O10 Gd1 Na1 97.54(15) . .
O10 Gd1 O8 143.31(15) . .
O10 Gd1 O12 74.05(18) . .
O10 Gd1 O15 77.31(18) . .
O10 Gd1 N1 74.2(2) . .
O10 Gd1 N2 144.54(15) . .
O10 Gd1 C24 66.8(2) . .
O11 Gd1 Na1 168.63(15) . .
O11 Gd1 O8 142.85(16) . .
O11 Gd1 O9 98.27(16) . .
O11 Gd1 O10 72.4(2) . .
O11 Gd1 O12 52.09(17) . .
O11 Gd1 O15 125.90(18) . .
O11 Gd1 N1 71.8(2) . .
O11 Gd1 N2 122.70(19) . .
O11 Gd1 C24 25.8(2) . .
O12 Gd1 Na1 120.84(12) . .
O12 Gd1 O8 115.99(16) . .
O12 Gd1 N1 121.35(18) . .
O12 Gd1 N2 90.62(19) . .
O12 Gd1 C24 27.02(19) . .
O15 Gd1 Na1 44.58(13) . .
O15 Gd1 O8 71.53(12) . .
O15 Gd1 O12 77.12(16) . .
O15 Gd1 N1 138.81(19) . .
O15 Gd1 N2 68.06(11) . .
O15 Gd1 C24 100.7(2) . .
N1 Gd1 Na1 111.18(16) . .
N1 Gd1 O8 119.05(18) . .
N1 Gd1 N2 138.94(18) . .
N1 Gd1 C24 94.7(2) . .
N2 Gd1 Na1 62.78(13) . .
C24 Gd1 Na1 145.24(19) . .
C24 Gd1 N2 111.7(2) . .
Gd2 Gd2 Gd1 100.526(6) 2_655 .
Gd2 Gd2 Gd3 60.283(8) 2_655 .
Gd2 Gd2 Gd3 60.581(8) 2_655 2_655
Gd3 Gd2 Gd1 136.322(12) 2_655 .
Gd3 Gd2 Gd1 148.531(11) . .
Gd3 Gd2 Gd3 59.079(11) 2_655 .
O1 Gd2 Gd1 171.68(11) . .
O1 Gd2 Gd2 76.57(10) . 2_655
O1 Gd2 Gd3 35.53(11) . 2_655
O1 Gd2 Gd3 35.97(11) . .
O1 Gd2 O2 68.68(15) . 2_655
O1 Gd2 O9 142.62(14) . .
O1 Gd2 O12 145.39(15) . .
O2 Gd2 Gd1 113.59(11) . .
O2 Gd2 Gd1 104.25(11) 2_655 .
O2 Gd2 Gd2 37.38(11) . 2_655
O2 Gd2 Gd2 36.90(10) 2_655 2_655
O2 Gd2 Gd3 76.37(11) . 2_655
O2 Gd2 Gd3 75.88(11) 2_655 .
O2 Gd2 Gd3 35.93(11) . .
O2 Gd2 Gd3 36.37(11) 2_655 2_655
O2 Gd2 O1 68.88(16) . .
O2 Gd2 O2 70.30(18) . 2_655
O2 Gd2 O9 89.41(14) . .
O2 Gd2 O9 75.56(15) 2_655 .
O2 Gd2 O12 130.68(16) 2_655 .
O2 Gd2 O12 139.83(16) . .
O2 Gd2 O13 147.20(16) . .
O2 Gd2 O14 72.22(16) . .
O9 Gd2 Gd1 32.63(10) . .
O9 Gd2 Gd2 68.26(9) . 2_655
O9 Gd2 Gd3 111.56(10) . 2_655
O9 Gd2 Gd3 124.42(9) . .
O9 Gd2 O12 69.13(15) . .
O12 Gd2 Gd1 36.76(11) . .
O12 Gd2 Gd2 137.28(11) . 2_655
O12 Gd2 Gd3 142.49(11) . 2_655
O12 Gd2 Gd3 153.30(12) . .
O13 Gd2 Gd1 82.42(13) . .
O13 Gd2 Gd2 114.21(13) . 2_655
O13 Gd2 Gd3 127.17(13) . .
O13 Gd2 Gd3 72.85(12) . 2_655
O13 Gd2 O1 91.62(17) . .
O13 Gd2 O2 78.19(16) . 2_655
O13 Gd2 O9 91.45(18) . .
O13 Gd2 O12 69.65(16) . .
O13 Gd2 O14 139.02(17) . .
O14 Gd2 Gd1 64.46(12) . .
O14 Gd2 Gd2 95.85(11) . 2_655
O14 Gd2 Gd3 91.32(12) . .
O14 Gd2 Gd3 148.11(12) . 2_655
O14 Gd2 O1 123.33(16) . .
O14 Gd2 O2 131.14(15) . 2_655
O14 Gd2 O9 73.84(16) . .
O14 Gd2 O12 69.37(16) . .
O16 Gd2 Gd1 112.06(13) . .
O16 Gd2 Gd2 133.80(13) . 2_655
O16 Gd2 Gd3 75.38(13) . .
O16 Gd2 Gd3 108.06(13) . 2_655
O16 Gd2 O1 74.79(16) . .
O16 Gd2 O2 97.90(17) . .
O16 Gd2 O2 143.45(17) . 2_655
O16 Gd2 O9 140.33(17) . .
O16 Gd2 O12 80.91(17) . .
O16 Gd2 O13 102.13(18) . .
O16 Gd2 O14 71.56(17) . .
Gd2 Gd3 Gd2 59.136(10) 2_655 .
Gd3 Gd3 Gd2 60.311(9) 2_655 .
Gd3 Gd3 Gd2 60.609(9) 2_655 2_655
O1 Gd3 Gd2 75.80(11) 2_655 .
O1 Gd3 Gd2 75.80(11) . 2_655
O1 Gd3 Gd2 36.31(11) 2_655 2_655
O1 Gd3 Gd2 36.28(11) . .
O1 Gd3 Gd3 36.85(11) 2_655 2_655
O1 Gd3 Gd3 36.36(11) . 2_655
O1 Gd3 O1 69.24(18) 2_655 .
O1 Gd3 O2 68.93(15) . .
O1 Gd3 O2 69.61(16) 2_655 .
O1 Gd3 O18 99.04(19) . .
O1 Gd3 O18 72.84(18) 2_655 .
O1 Gd3 O19 79.23(17) 2_655 2_655
O1 Gd3 O22 146.14(16) 2_655 .
O1 Gd3 O24 125.54(17) 2_655 2_655
O1 Gd3 O24 152.23(16) . 2_655
O2 Gd3 Gd2 36.59(10) . 2_655
O2 Gd3 Gd2 35.68(10) . .
O2 Gd3 Gd3 77.25(11) . 2_655
O2 Gd3 O18 142.42(18) . .
O2 Gd3 O24 135.85(17) . 2_655
O18 Gd3 Gd2 133.01(15) . .
O18 Gd3 Gd2 106.83(14) . 2_655
O18 Gd3 Gd3 73.67(14) . 2_655
O18 Gd3 O24 68.4(2) . 2_655
O19 Gd3 Gd2 65.13(13) 2_655 2_655
O19 Gd3 Gd2 114.60(13) 2_655 .
O19 Gd3 Gd3 116.06(13) 2_655 2_655
O19 Gd3 O1 140.92(17) 2_655 .
O19 Gd3 O2 78.99(16) 2_655 .
O19 Gd3 O18 92.9(2) 2_655 .
O19 Gd3 O24 66.32(18) 2_655 2_655
O20 Gd3 Gd2 150.20(14) . 2_655
O20 Gd3 Gd2 93.65(14) . .
O20 Gd3 Gd3 96.70(14) . 2_655
O20 Gd3 O1 74.73(18) . .
O20 Gd3 O1 131.47(18) . 2_655
O20 Gd3 O2 124.89(17) . .
O20 Gd3 O18 82.1(2) . .
O20 Gd3 O19 144.09(19) . 2_655
O20 Gd3 O22 73.43(18) . .
O20 Gd3 O24 78.93(19) . 2_655
O22 Gd3 Gd2 80.58(13) . .
O22 Gd3 Gd2 110.11(12) . 2_655
O22 Gd3 Gd3 139.27(13) . 2_655
O22 Gd3 O1 104.23(17) . .
O22 Gd3 O2 77.02(16) . .
O22 Gd3 O18 140.03(19) . .
O22 Gd3 O19 89.13(18) . 2_655
O22 Gd3 O24 76.05(19) . 2_655
O24 Gd3 Gd2 156.61(14) 2_655 .
O24 Gd3 Gd2 130.86(13) 2_655 2_655
O24 Gd3 Gd3 142.10(14) 2_655 2_655
Gd1 Na1 Gd1 92.04(7) . 2_655
O3 Na1 Gd1 31.53(15) 2_655 2_655
O3 Na1 Gd1 115.11(18) 2_655 .
O3 Na1 O4 52.9(2) 2_655 2_655
O3 Na1 O6 145.1(3) 2_655 .
O3 Na1 O7 84.0(3) 2_655 .
O3 Na1 O8 69.18(17) 2_655 .
O3 Na1 O15 104.2(2) 2_655 .
O3 Na1 C7 27.1(2) 2_655 2_655
O4 Na1 Gd1 151.4(2) 2_655 .
O4 Na1 Gd1 83.52(15) 2_655 2_655
O4 Na1 O8 121.29(19) 2_655 .
O4 Na1 C7 26.8(2) 2_655 2_655
O5 Na1 Gd1 39.78(14) . .
O5 Na1 Gd1 113.87(18) . 2_655
O5 Na1 O3 145.1(3) . 2_655
O5 Na1 O4 161.7(2) . 2_655
O5 Na1 O6 67.3(2) . .
O5 Na1 O7 89.6(3) . .
O5 Na1 O8 77.04(17) . .
O5 Na1 O15 74.3(2) . .
O5 Na1 C7 168.3(3) . 2_655
O6 Na1 Gd1 99.58(17) . .
O6 Na1 Gd1 158.2(2) . 2_655
O6 Na1 O4 94.5(2) . 2_655
O6 Na1 O7 83.9(3) . .
O6 Na1 O8 144.2(2) . .
O6 Na1 O15 97.3(2) . .
O6 Na1 C7 118.4(3) . 2_655
O7 Na1 Gd1 116.4(3) . .
O7 Na1 Gd1 74.5(3) . 2_655
O7 Na1 O4 89.7(4) . 2_655
O7 Na1 O8 93.5(3) . .
O7 Na1 O15 161.7(4) . .
O7 Na1 C7 81.2(3) . 2_655
O8 Na1 Gd1 42.12(5) . 2_655
O8 Na1 Gd1 50.00(6) . .
O8 Na1 C7 96.2(2) . 2_655
O15 Na1 Gd1 103.87(15) . 2_655
O15 Na1 Gd1 45.36(13) . .
O15 Na1 O4 108.3(2) . 2_655
O15 Na1 O8 74.81(17) . .
O15 Na1 C7 113.6(2) . 2_655
C7 Na1 Gd1 56.7(2) 2_655 2_655
C7 Na1 Gd1 140.2(2) 2_655 .
Gd3 O1 Gd2 107.74(18) . .
Gd3 O1 Gd2 108.16(18) 2_655 .
Gd3 O1 Gd3 106.79(17) 2_655 .
Gd2 O2 Gd2 105.72(17) . 2_655
Gd2 O2 Gd3 108.39(17) . .
Gd3 O2 Gd2 107.05(17) . 2_655
Gd1 O3 Na1 116.0(2) . 2_655
C7 O3 Gd1 140.1(5) . .
C7 O3 Na1 93.5(5) . 2_655
C7 O4 Na1 86.6(5) . 2_655
Gd1 O5 Na1 98.9(2) . .
C10 O5 Gd1 129.7(4) . .
C10 O5 Na1 121.3(5) . .
C11 O6 Na1 117.3(5) . .
C11 O6 C15 118.3(8) . .
C15 O6 Na1 124.1(7) . .
Gd1 O8 Gd1 175.2(3) . 2_655
Na1 O8 Gd1 83.80(8) . .
Na1 O8 Gd1 83.80(8) 2_655 2_655
Na1 O8 Gd1 98.70(9) . 2_655
Na1 O8 Gd1 98.70(9) 2_655 .
Na1 O8 Na1 117.9(3) 2_655 .
N2 O8 Gd1 87.59(13) . .
N2 O8 Gd1 87.59(13) . 2_655
N2 O8 Na1 121.03(14) . 2_655
N2 O8 Na1 121.03(14) . .
Gd2 O9 Gd1 115.04(16) . .
N2 O9 Gd1 100.7(4) . .
N2 O9 Gd2 130.4(4) . .
C16 O10 Gd1 126.9(6) . .
C24 O11 Gd1 96.4(4) . .
Gd2 O12 Gd1 107.07(16) . .
C24 O12 Gd1 89.1(4) . .
C24 O12 Gd2 133.6(4) . .
C31 O13 Gd2 129.3(5) . .
C38 O14 Gd2 145.6(5) . .
Na1 O15 Gd1 90.06(19) . .
C38 O15 Gd1 128.0(5) . .
C38 O15 Na1 134.5(5) . .
C41 O16 Gd2 158.7(5) . .
C42 O17 C46 116.2(11) . .
C42 O17 C46B 114.3(11) . .
C46 O17 C46B 24.4(10) . .
C31 O19 Gd3 137.0(5) . 2_655
C53 O20 Gd3 150.5(6) . .
C60 O22 Gd3 153.3(5) . .
C59 O23 C61 118.3(7) . .
C63 O24 Gd3 145.0(5) . 2_655
C64 O25 C69 117.4(8) . .
C2 N1 Gd1 115.8(4) . .
C8 N1 Gd1 125.6(6) . .
C8 N1 C2 118.3(7) . .
Gd1 N2 Gd1 133.0(3) 2_655 .
O8 N2 Gd1 66.48(16) . .
O8 N2 Gd1 66.48(16) . 2_655
O9 N2 Gd1 54.0(3) . .
O9 N2 Gd1 166.1(3) 2_655 .
O9 N2 Gd1 54.0(3) 2_655 2_655
O9 N2 Gd1 166.1(3) . 2_655
O9 N2 O8 118.7(4) 2_655 .
O9 N2 O8 118.7(4) . .
O9 N2 O9 122.7(8) 2_655 .
C68 N4 C26 127.6(7) . .
C39 N5 C33 126.4(7) . .
C54 N6 C48 128.6(7) . .
C2 C1 C6 120.3(8) . .
C2 C1 C7 121.7(8) . .
C6 C1 C7 118.0(8) . .
C1 C2 N1 119.2(7) . .
C1 C2 C3 120.3(8) . .
C3 C2 N1 120.5(8) . .
C2 C3 C4 120.3(9) . .
C5 C4 C3 120.4(9) . .
C4 C5 C6 119.7(9) . .
C1 C6 C5 119.0(9) . .
O3 C7 Na1 59.5(4) . 2_655
O3 C7 C1 117.9(8) . .
O4 C7 Na1 66.5(5) . 2_655
O4 C7 O3 122.3(8) . .
O4 C7 C1 119.8(8) . .
C1 C7 Na1 160.7(6) . 2_655
N1 C8 C9 127.8(8) . .
C10 C9 C8 122.4(7) . .
C10 C9 C14 119.6(8) . .
C14 C9 C8 118.0(8) . .
O5 C10 C9 123.7(8) . .
O5 C10 C11 117.5(7) . .
C9 C10 C11 118.7(7) . .
O6 C11 C10 115.7(7) . .
C12 C11 O6 121.8(9) . .
C12 C11 C10 122.5(8) . .
C11 C12 C13 118.2(9) . .
C14 C13 C12 119.8(8) . .
C13 C14 C9 121.2(9) . .
O10 C16 C17 110.6(12) . .
C19 C18 C24 122.5(8) . .
C23 C18 C19 119.5(8) . .
C23 C18 C24 117.9(7) . .
N3 C19 C18 123.5(8) . .
N3 C19 C20 119.7(9) . .
C18 C19 C20 116.8(10) . .
C21 C20 C19 122.9(10) . .
C20 C21 C22 120.1(10) . .
C21 C22 C23 119.3(12) . .
C18 C23 C22 121.2(10) . .
O11 C24 Gd1 57.8(4) . .
O11 C24 O12 119.2(6) . .
O11 C24 C18 121.2(7) . .
O12 C24 Gd1 63.9(3) . .
O12 C24 C18 119.4(8) . .
C18 C24 Gd1 160.3(5) . .
C26 C25 C31 122.7(7) . .
C30 C25 C26 117.9(8) . .
C30 C25 C31 119.3(7) . .
C25 C26 N4 118.7(7) . .
C27 C26 N4 120.6(7) . .
C27 C26 C25 120.7(8) . .
C28 C27 C26 119.8(9) . .
C27 C28 C29 120.4(10) . .
C30 C29 C28 118.8(9) . .
C29 C30 C25 122.3(9) . .
O13 C31 C25 117.2(7) . .
O19 C31 O13 123.9(7) . .
O19 C31 C25 118.9(7) . .
C33 C32 C38 121.5(7) . .
C37 C32 C33 117.1(8) . .
C37 C32 C38 121.4(7) . .
N5 C33 C32 118.1(7) . .
C34 C33 N5 122.1(8) . .
C34 C33 C32 119.8(8) . .
C35 C34 C33 120.3(9) . .
C36 C35 C34 120.5(9) . .
C35 C36 C37 120.5(10) . .
C32 C37 C36 121.7(9) . .
O14 C38 O15 125.7(7) . .
O14 C38 C32 116.6(6) . .
O15 C38 C32 117.7(7) . .
N5 C39 C40 124.2(7) . .
C39 C40 C45 117.8(8) . .
C41 C40 C39 120.8(7) . .
C41 C40 C45 121.3(8) . .
O16 C41 C40 122.4(7) . .
O16 C41 C42 120.6(7) . .
C40 C41 C42 116.9(6) . .
O17 C42 C41 111.6(6) . .
C43 C42 O17 127.4(8) . .
C43 C42 C41 120.7(8) . .
C42 C43 C44 122.1(9) . .
C43 C44 C45 120.6(8) . .
C44 C45 C40 118.2(8) . .
C48 C47 C52 118.8(8) . .
C48 C47 C53 125.4(7) . .
C52 C47 C53 115.8(8) . .
C47 C48 N6 121.2(7) . .
C47 C48 C49 119.9(8) . .
C49 C48 N6 119.0(9) . .
C50 C49 C48 118.8(10) . .
C51 C50 C49 121.5(10) . .
C50 C51 C52 120.3(9) . .
C51 C52 C47 120.9(10) . .
O20 C53 C47 113.8(8) . .
O21 C53 O20 126.0(9) . .
O21 C53 C47 120.2(7) . .
N6 C54 C55 126.2(7) . .
C54 C55 C56 116.6(7) . .
C60 C55 C54 122.3(7) . .
C60 C55 C56 121.0(8) . .
C57 C56 C55 118.2(8) . .
C56 C57 C58 120.7(9) . .
C59 C58 C57 121.4(9) . .
O23 C59 C58 124.3(7) . .
O23 C59 C60 115.4(7) . .
C58 C59 C60 120.3(8) . .
O22 C60 C55 121.4(7) . .
O22 C60 C59 120.3(7) . .
C55 C60 C59 118.2(7) . .
C63 C62 C67 120.1(8) . .
C63 C62 C68 122.0(7) . .
C67 C62 C68 117.9(8) . .
O24 C63 C62 122.6(7) . .
O24 C63 C64 120.8(8) . .
C62 C63 C64 116.5(7) . .
O25 C64 C63 113.3(8) . .
O25 C64 C65 126.4(8) . .
C65 C64 C63 120.3(9) . .
C66 C65 C64 120.5(9) . .
C67 C66 C65 120.4(10) . .
C66 C67 C62 121.8(10) . .
N4 C68 C62 122.7(8) . .
O26 N7 O27 119.5(15) . .
O26 N7 O28 119.5(15) . .
O27 N7 O28 118.5(14) . .
O26B N7B O27B 119.8(10) . .
O26B N7B O28B 120.2(11) . .
O28B N7B O27B 119.2(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 Na1 3.510(3) .
Gd1 O3 2.320(6) .
Gd1 O5 2.273(5) .
Gd1 O8 2.7044(4) .
Gd1 O9 2.426(4) .
Gd1 O10 2.496(5) .
Gd1 O11 2.420(5) .
Gd1 O12 2.552(5) .
Gd1 O15 2.497(5) .
Gd1 N1 2.596(6) .
Gd1 N2 2.947(4) .
Gd1 C24 2.841(7) .
Gd2 Gd2 3.8050(6) 2_655
Gd2 Gd3 3.8497(5) 2_655
Gd2 Gd3 3.8611(5) .
Gd2 O1 2.399(5) .
Gd2 O2 2.400(4) 2_655
Gd2 O2 2.373(4) .
Gd2 O9 2.407(4) .
Gd2 O12 2.517(5) .
Gd2 O13 2.377(5) .
Gd2 O14 2.395(5) .
Gd2 O16 2.334(5) .
Gd3 Gd2 3.8497(5) 2_655
Gd3 Gd3 3.8017(7) 2_655
Gd3 O1 2.381(5) .
Gd3 O1 2.354(5) 2_655
Gd3 O2 2.388(5) .
Gd3 O18 2.446(6) .
Gd3 O19 2.375(5) 2_655
Gd3 O20 2.336(5) .
Gd3 O22 2.373(5) .
Gd3 O24 2.494(5) 2_655
Na1 Gd1 3.986(3) 2_655
Na1 O3 2.380(6) 2_655
Na1 O4 2.533(7) 2_655
Na1 O5 2.344(6) .
Na1 O6 2.404(7) .
Na1 O7 2.426(11) .
Na1 O8 2.548(4) .
Na1 O15 2.463(6) .
Na1 C7 2.757(9) 2_655
O1 Gd3 2.354(5) 2_655
O2 Gd2 2.400(4) 2_655
O3 Na1 2.380(6) 2_655
O3 C7 1.256(10) .
O4 Na1 2.533(7) 2_655
O4 C7 1.247(10) .
O5 C10 1.318(8) .
O6 C11 1.385(10) .
O6 C15 1.394(13) .
O8 Gd1 2.7044(4) 2_655
O8 Na1 2.548(4) 2_655
O8 N2 1.289(10) .
O9 N2 1.281(6) .
O10 C16 1.389(8) .
O11 C24 1.244(10) .
O12 C24 1.291(9) .
O13 C31 1.258(9) .
O14 C38 1.245(8) .
O15 C38 1.250(8) .
O16 C41 1.296(8) .
O17 C42 1.372(10) .
O17 C46 1.43(2) .
O17 C46B 1.53(2) .
O19 Gd3 2.375(5) 2_655
O19 C31 1.242(9) .
O20 C53 1.273(9) .
O21 C53 1.185(11) .
O22 C60 1.295(9) .
O23 C59 1.347(9) .
O23 C61 1.442(10) .
O24 Gd3 2.494(5) 2_655
O24 C63 1.273(9) .
O25 C64 1.372(11) .
O25 C69 1.440(11) .
N1 C2 1.439(11) .
N1 C8 1.257(10) .
N2 Gd1 2.947(4) 2_655
N2 O9 1.281(6) 2_655
N3 C19 1.349(13) .
N4 C26 1.411(10) .
N4 C68 1.323(9) .
N5 C33 1.420(10) .
N5 C39 1.305(10) .
N6 C48 1.425(10) .
N6 C54 1.292(10) .
C1 C2 1.374(12) .
C1 C6 1.377(12) .
C1 C7 1.501(12) .
C2 C3 1.376(11) .
C3 C4 1.380(14) .
C4 C5 1.359(14) .
C5 C6 1.423(13) .
C7 Na1 2.757(9) 2_655
C8 C9 1.429(12) .
C9 C10 1.399(11) .
C9 C14 1.407(11) .
C10 C11 1.418(12) .
C11 C12 1.381(12) .
C12 C13 1.429(13) .
C13 C14 1.395(13) .
C16 C17 1.458(9) .
C18 C19 1.398(11) .
C18 C23 1.386(14) .
C18 C24 1.482(10) .
C19 C20 1.426(13) .
C20 C21 1.330(16) .
C21 C22 1.376(15) .
C22 C23 1.387(13) .
C25 C26 1.392(11) .
C25 C30 1.381(11) .
C25 C31 1.514(11) .
C26 C27 1.376(12) .
C27 C28 1.371(13) .
C28 C29 1.391(15) .
C29 C30 1.359(13) .
C32 C33 1.429(11) .
C32 C37 1.357(11) .
C32 C38 1.504(10) .
C33 C34 1.385(11) .
C34 C35 1.356(14) .
C35 C36 1.345(15) .
C36 C37 1.384(14) .
C39 C40 1.411(11) .
C40 C41 1.402(11) .
C40 C45 1.437(11) .
C41 C42 1.463(11) .
C42 C43 1.340(11) .
C43 C44 1.386(13) .
C44 C45 1.400(14) .
C47 C48 1.359(12) .
C47 C52 1.388(11) .
C47 C53 1.547(12) .
C48 C49 1.411(12) .
C49 C50 1.376(14) .
C50 C51 1.321(16) .
C51 C52 1.370(14) .
C54 C55 1.422(11) .
C55 C56 1.423(12) .
C55 C60 1.412(10) .
C56 C57 1.372(13) .
C57 C58 1.415(13) .
C58 C59 1.348(11) .
C59 C60 1.416(10) .
C62 C63 1.402(12) .
C62 C67 1.409(11) .
C62 C68 1.440(11) .
C63 C64 1.449(11) .
C64 C65 1.391(13) .
C65 C66 1.378(14) .
C66 C67 1.340(13) .
N7 O26 1.242(11) .
N7 O27 1.242(12) .
N7 O28 1.243(11) .
N7B O26B 1.239(10) .
N7B O27B 1.241(9) .
N7B O28B 1.241(10) .
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 0.000 0.528 0.246 3554.5 320.0
2 0.066 0.839 0.481 8.2 -0.1
3 0.066 0.161 0.981 8.2 -0.2
4 0.434 0.339 0.019 8.2 -0.3
5 0.434 0.661 0.519 8.2 -0.4
6 0.566 0.339 0.481 8.2 -0.1
7 0.566 0.661 0.981 8.2 -0.2
8 0.934 0.839 0.019 8.2 -0.3
9 0.934 0.161 0.519 8.2 -0.4
