#------------------------------------------------------------------------------
#$Date: 2021-02-26 11:41:00 +0200 (Fri, 26 Feb 2021) $
#$Revision: 262256 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/06/1560660.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_1560660
loop_
_publ_author_name
'Zheng, Li-Mei'
'Liu, Jing-Xin'
_publ_section_title
;
 Lanthanide contraction effect on crystal structures of lanthanide
 coordination polymers with cyclohexanocucurbit[6]uril ligand
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              45
_journal_page_last               49
_journal_paper_doi               10.1016/j.jssc.2016.10.008
_journal_volume                  245
_journal_year                    2017
_chemical_formula_sum            'C60 H104 Cd2 Cl8 Gd N25 O30'
_chemical_formula_weight         2321.33
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.343(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.924(4)
_cell_length_b                   21.154(4)
_cell_length_c                   23.164(4)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.42
_cell_volume                     8750(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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            68179
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.14
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.568
_exptl_absorpt_correction_T_max  0.7047
_exptl_absorpt_correction_T_min  0.6098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4700
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.009
_refine_diff_density_min         -1.866
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1125
_refine_ls_number_reflns         15506
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      3.979
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1232P)²+22.7774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1785
_refine_ls_wR_factor_ref         0.1901
_reflns_number_gt                12228
_reflns_number_total             15506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-245-45.cif
_cod_data_source_block           Gd
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560660
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1W O 0.2129(8) 0.3896(6) 0.3823(6) 0.034(3) Uani 1 1 d . . .
O2W O 0.2571(8) 0.1785(6) 0.3741(6) 0.035(3) Uani 1 1 d . . .
O3W O 0.3617(8) 0.3380(7) 0.3648(6) 0.036(4) Uani 1 1 d . . .
O4W O 0.2950(9) 0.2372(7) 0.2819(7) 0.042(4) Uani 1 1 d . . .
O5W O 0.1452(10) 0.2744(9) 0.3951(8) 0.063(5) Uani 1 1 d . . .
O7W O 0.0554(15) 0.1744(11) 0.3779(9) 0.104(8) Uani 1 1 d . . .
O8W O 0.188(3) -0.204(2) 0.111(3) 0.28(3) Uani 1 1 d . . .
O9W O 0.306(4) -0.230(2) 0.225(2) 0.23(2) Uani 1 1 d . . .
O10W O -0.223(3) 0.2311(16) -0.004(2) 0.21(2) Uani 1 1 d . . .
O11W O 0.484(2) 0.240(2) 0.3440(11) 0.166(16) Uani 1 1 d . . .
O12W O 0.067(2) 0.7283(16) 0.1006(14) 0.133(13) Uani 1 1 d . . .
O13W O 0.4200(16) 0.1383(12) 0.3592(10) 0.099(8) Uani 1 1 d . . .
O6W O 0.5342(15) 0.3966(13) -0.0258(12) 0.101(4) Uani 1 1 d DU . .
Gd1 Gd 0.24290(5) 0.28861(4) 0.35325(4) 0.0274(3) Uani 1 1 d . . .
Cd1 Cd 0.72102(9) 0.06218(7) 0.14301(8) 0.0390(4) Uani 1 1 d . . .
Cd2 Cd 0.27362(15) -0.06086(11) 0.39218(11) 0.0682(8) Uani 0.942(4) 1 d P A 1
Cd2' Cd 0.321(2) -0.0695(18) 0.4234(18) 0.0682(8) Uani 0.058(4) 1 d P A 2
Cl1 Cl 0.8369(3) 0.0072(2) 0.2015(2) 0.0330(11) Uani 1 1 d . . .
Cl2 Cl 0.6194(3) -0.0166(3) 0.1153(3) 0.0451(14) Uani 1 1 d . . .
Cl3 Cl 0.7411(5) 0.1003(4) 0.0503(3) 0.075(2) Uani 1 1 d . . .
Cl4 Cl 0.6910(6) 0.1360(5) 0.2117(5) 0.127(4) Uani 1 1 d . . .
Cl5 Cl 0.3707(5) 0.0168(5) 0.4404(4) 0.089(3) Uani 1 1 d . . .
Cl6 Cl 0.1553(4) -0.0133(5) 0.3367(4) 0.090(3) Uani 1 1 d . . .
Cl7 Cl 0.3202(6) -0.1250(4) 0.3237(5) 0.094(3) Uani 1 1 d . . .
Cl8 Cl 0.2486(13) -0.1208(7) 0.4756(5) 0.245(10) Uani 1 1 d . . .
C2 C 0.1450(10) 0.4489(8) 0.1331(8) 0.023(4) Uani 1 1 d . . .
C3 C 0.0728(11) 0.4180(8) 0.1392(8) 0.024(4) Uani 1 1 d . . .
C4 C 0.0900(11) 0.3834(8) 0.0486(8) 0.027(4) Uani 1 1 d . . .
C5 C 0.0552(10) 0.3543(8) 0.2277(8) 0.024(4) Uani 1 1 d . . .
H5A H 0.0813 0.3552 0.2715 0.029 Uiso 1 1 calc R . .
H5B H 0.0100 0.3793 0.2197 0.029 Uiso 1 1 calc R . .
C6 C -0.0196(12) 0.3390(9) 0.0685(8) 0.031(5) Uani 1 1 d . . .
H6A H -0.0343 0.3312 0.0248 0.037 Uiso 1 1 calc R . .
H6B H -0.0587 0.3642 0.0757 0.037 Uiso 1 1 calc R . .
C7 C 0.0767(10) 0.2404(8) 0.2390(8) 0.021(4) Uani 1 1 d . . .
C8 C -0.0293(11) 0.2709(9) 0.1576(8) 0.025(4) Uani 1 1 d . . .
C9 C -0.0276(10) 0.1963(8) 0.1652(8) 0.024(4) Uani 1 1 d . . .
C10 C -0.0161(11) 0.2234(9) 0.0706(9) 0.028(5) Uani 1 1 d . . .
C11 C 0.0694(11) 0.1256(8) 0.2439(8) 0.024(4) Uani 1 1 d . . .
H11A H 0.1049 0.1336 0.2844 0.029 Uiso 1 1 calc R . .
H11B H 0.0274 0.1027 0.2490 0.029 Uiso 1 1 calc R . .
C12 C -0.0342(10) 0.1093(9) 0.0855(8) 0.026(4) Uani 1 1 d . . .
H12A H -0.0542 0.1094 0.0412 0.031 Uiso 1 1 calc R . .
H12B H -0.0713 0.0898 0.1003 0.031 Uiso 1 1 calc R . .
C13 C 0.1798(10) 0.0796(8) 0.2296(8) 0.022(4) Uani 1 1 d . . .
C14 C 0.0654(10) 0.0408(8) 0.1646(8) 0.022(4) Uani 1 1 d . . .
C15 C 0.1310(10) 0.0002(8) 0.1566(7) 0.019(4) Uani 1 1 d . . .
C16 C 0.0661(10) 0.0503(8) 0.0636(8) 0.022(4) Uani 1 1 d . . .
C17 C 0.2714(10) 0.0037(8) 0.2193(8) 0.023(4) Uani 1 1 d . . .
H17A H 0.2669 -0.0418 0.2217 0.028 Uiso 1 1 calc R . .
H17B H 0.2973 0.0191 0.2603 0.028 Uiso 1 1 calc R . .
C18 C 0.1682(10) -0.0193(8) 0.0609(8) 0.024(4) Uani 1 1 d . . .
H18A H 0.1731 -0.0639 0.0714 0.029 Uiso 1 1 calc R . .
H18B H 0.1423 -0.0163 0.0172 0.029 Uiso 1 1 calc R . .
C19 C 0.3791(10) 0.0537(8) 0.2027(8) 0.023(4) Uani 1 1 d . . .
C20 C 0.3083(10) -0.0130(8) 0.1227(8) 0.021(4) Uani 1 1 d . . .
C21 C 0.3737(10) 0.0180(8) 0.1048(8) 0.021(4) Uani 1 1 d . . .
C22 C 0.2577(10) 0.0497(8) 0.0363(8) 0.021(4) Uani 1 1 d . . .
C23 C 0.4838(10) 0.0869(8) 0.1697(8) 0.025(4) Uani 1 1 d . . .
H23A H 0.5101 0.0896 0.2134 0.030 Uiso 1 1 calc R . .
H23B H 0.5152 0.0630 0.1519 0.030 Uiso 1 1 calc R . .
C24 C 0.3667(10) 0.0934(8) 0.0156(8) 0.021(4) Uani 1 1 d . . .
H24A H 0.3301 0.0977 -0.0250 0.026 Uiso 1 1 calc R . .
H24B H 0.4076 0.0679 0.0120 0.026 Uiso 1 1 calc R . .
C25 C 0.4766(11) 0.2013(8) 0.1798(8) 0.024(4) Uani 1 1 d . . .
C26 C 0.4698(9) 0.1659(8) 0.0829(7) 0.018(4) Uani 1 1 d . . .
C27 C 0.4766(10) 0.2398(8) 0.0857(8) 0.020(4) Uani 1 1 d . . .
C28 C 0.3666(10) 0.2097(7) 0.0076(7) 0.018(4) Uani 1 1 d . . .
C29 C 0.4847(11) 0.3158(8) 0.1747(8) 0.024(4) Uani 1 1 d . . .
H29A H 0.5023 0.3099 0.2188 0.029 Uiso 1 1 calc R . .
H29B H 0.5241 0.3368 0.1640 0.029 Uiso 1 1 calc R . .
C30 C 0.3953(11) 0.3241(8) 0.0142(8) 0.023(4) Uani 1 1 d . . .
H30A H 0.3647 0.3240 -0.0287 0.027 Uiso 1 1 calc R . .
H30B H 0.4424 0.3445 0.0176 0.027 Uiso 1 1 calc R . .
C31 C 0.3796(10) 0.3664(8) 0.1968(8) 0.023(4) Uani 1 1 d . . .
C32 C 0.3973(10) 0.3959(8) 0.1043(7) 0.021(4) Uani 1 1 d . . .
C33 C 0.3315(10) 0.4366(7) 0.1141(8) 0.021(4) Uani 1 1 d . . .
C34 C 0.2847(11) 0.3761(8) 0.0245(8) 0.024(4) Uani 1 1 d . . .
C35 C 0.2826(10) 0.4392(8) 0.2051(8) 0.022(4) Uani 1 1 d . . .
H35A H 0.2842 0.4849 0.2026 0.026 Uiso 1 1 calc R . .
H35B H 0.3043 0.4277 0.2479 0.026 Uiso 1 1 calc R . .
C36 C 0.1949(11) 0.4492(9) 0.0429(8) 0.026(4) Uani 1 1 d . . .
H36A H 0.1717 0.4428 -0.0008 0.031 Uiso 1 1 calc R . .
H36B H 0.2025 0.4943 0.0498 0.031 Uiso 1 1 calc R . .
C37 C 0.1439(12) 0.5207(8) 0.1378(9) 0.030(5) Uani 1 1 d . . .
H37A H 0.1462 0.5324 0.1789 0.036 Uiso 1 1 calc R . .
H37B H 0.1878 0.5379 0.1308 0.036 Uiso 1 1 calc R . .
C38 C 0.0740(13) 0.5498(10) 0.0921(10) 0.042(6) Uani 1 1 d . . .
H38A H 0.0797 0.5507 0.0520 0.050 Uiso 1 1 calc R . .
H38B H 0.0690 0.5931 0.1039 0.050 Uiso 1 1 calc R . .
C39 C 0.0026(13) 0.5132(10) 0.0881(11) 0.043(6) Uani 1 1 d . . .
H39A H -0.0362 0.5430 0.0884 0.052 Uiso 1 1 calc R . .
H39B H -0.0146 0.4905 0.0496 0.052 Uiso 1 1 calc R . .
C40 C 0.0139(11) 0.4666(9) 0.1401(9) 0.031(5) Uani 1 1 d . . .
H40A H -0.0331 0.4455 0.1359 0.037 Uiso 1 1 calc R . .
H40B H 0.0298 0.4890 0.1788 0.037 Uiso 1 1 calc R . .
C41 C -0.1022(12) 0.2994(10) 0.1582(10) 0.036(5) Uani 1 1 d . . .
H41A H -0.1423 0.2859 0.1219 0.044 Uiso 1 1 calc R . .
H41B H -0.0988 0.3451 0.1570 0.044 Uiso 1 1 calc R . .
C42 C -0.1207(14) 0.2797(11) 0.2155(12) 0.048(6) Uani 1 1 d . . .
H42A H -0.0900 0.3042 0.2501 0.058 Uiso 1 1 calc R . .
H42B H -0.1726 0.2897 0.2093 0.058 Uiso 1 1 calc R . .
C43 C -0.1080(13) 0.2102(11) 0.2305(10) 0.043(6) Uani 1 1 d . . .
H43A H -0.1512 0.1932 0.2389 0.052 Uiso 1 1 calc R . .
H43B H -0.0649 0.2055 0.2673 0.052 Uiso 1 1 calc R . .
C44 C -0.0951(11) 0.1720(9) 0.1790(9) 0.029(4) Uani 1 1 d . . .
H44A H -0.0876 0.1279 0.1909 0.035 Uiso 1 1 calc R . .
H44B H -0.1389 0.1750 0.1426 0.035 Uiso 1 1 calc R . .
C45 C 0.0091(11) 0.0013(9) 0.1822(9) 0.028(4) Uani 1 1 d . . .
H45A H -0.0337 0.0273 0.1809 0.034 Uiso 1 1 calc R . .
H45B H 0.0317 -0.0141 0.2236 0.034 Uiso 1 1 calc R . .
C46 C -0.0169(12) -0.0546(9) 0.1384(9) 0.032(5) Uani 1 1 d . . .
H46A H -0.0444 -0.0387 0.0979 0.039 Uiso 1 1 calc R . .
H46B H -0.0509 -0.0804 0.1518 0.039 Uiso 1 1 calc R . .
C47 C 0.0487(12) -0.0964(9) 0.1347(9) 0.033(5) Uani 1 1 d . . .
H47A H 0.0438 -0.1384 0.1497 0.039 Uiso 1 1 calc R . .
H47B H 0.0458 -0.1003 0.0922 0.039 Uiso 1 1 calc R . .
C48 C 0.1247(11) -0.0694(8) 0.1716(9) 0.026(4) Uani 1 1 d . . .
H48A H 0.1637 -0.0933 0.1627 0.032 Uiso 1 1 calc R . .
H48B H 0.1321 -0.0738 0.2148 0.032 Uiso 1 1 calc R . .
C49 C 0.3169(11) -0.0846(8) 0.1291(9) 0.029(4) Uani 1 1 d . . .
H49A H 0.2826 -0.1010 0.1486 0.034 Uiso 1 1 calc R . .
H49B H 0.3045 -0.1036 0.0889 0.034 Uiso 1 1 calc R . .
C50 C 0.3970(12) -0.1018(9) 0.1672(10) 0.036(5) Uani 1 1 d . . .
H50A H 0.4008 -0.1473 0.1722 0.044 Uiso 1 1 calc R . .
H50B H 0.4088 -0.0831 0.2075 0.044 Uiso 1 1 calc R . .
C51 C 0.4542(12) -0.0791(9) 0.1379(10) 0.035(5) Uani 1 1 d . . .
H51A H 0.4966 -0.0604 0.1692 0.043 Uiso 1 1 calc R . .
H51B H 0.4723 -0.1152 0.1210 0.043 Uiso 1 1 calc R . .
C52 C 0.4210(11) -0.0306(9) 0.0872(8) 0.027(4) Uani 1 1 d . . .
H52A H 0.4613 -0.0094 0.0778 0.032 Uiso 1 1 calc R . .
H52B H 0.3905 -0.0524 0.0505 0.032 Uiso 1 1 calc R . .
C53 C 0.5315(10) 0.1354(9) 0.0631(8) 0.026(4) Uani 1 1 d . . .
H53A H 0.5789 0.1383 0.0962 0.031 Uiso 1 1 calc R . .
H53B H 0.5201 0.0910 0.0543 0.031 Uiso 1 1 calc R . .
C54 C 0.5380(11) 0.1681(9) 0.0067(9) 0.032(5) Uani 1 1 d . . .
H54A H 0.4910 0.1638 -0.0267 0.039 Uiso 1 1 calc R . .
H54B H 0.5767 0.1476 -0.0054 0.039 Uiso 1 1 calc R . .
C55 C 0.5571(13) 0.2391(10) 0.0183(10) 0.041(5) Uani 1 1 d . . .
H55A H 0.6083 0.2460 0.0197 0.049 Uiso 1 1 calc R . .
H55B H 0.5245 0.2635 -0.0155 0.049 Uiso 1 1 calc R . .
C56 C 0.5485(11) 0.2626(9) 0.0777(9) 0.030(5) Uani 1 1 d . . .
H56A H 0.5907 0.2480 0.1119 0.036 Uiso 1 1 calc R . .
H56B H 0.5493 0.3085 0.0780 0.036 Uiso 1 1 calc R . .
C57 C 0.4602(11) 0.4368(9) 0.0988(9) 0.030(5) Uani 1 1 d . . .
H57A H 0.4427 0.4610 0.0612 0.036 Uiso 1 1 calc R . .
H57B H 0.5012 0.4101 0.0971 0.036 Uiso 1 1 calc R . .
C58 C 0.4882(13) 0.4820(9) 0.1534(10) 0.038(5) Uani 1 1 d . . .
H58A H 0.5132 0.4577 0.1900 0.045 Uiso 1 1 calc R . .
H58B H 0.5247 0.5107 0.1466 0.045 Uiso 1 1 calc R . .
C59 C 0.4253(14) 0.5204(10) 0.1636(11) 0.045(6) Uani 1 1 d . . .
H59A H 0.4232 0.5111 0.2040 0.054 Uiso 1 1 calc R . .
H59B H 0.4364 0.5650 0.1623 0.054 Uiso 1 1 calc R . .
C60 C 0.3496(12) 0.5069(8) 0.1165(9) 0.030(5) Uani 1 1 d . . .
H60A H 0.3494 0.5208 0.0766 0.036 Uiso 1 1 calc R . .
H60B H 0.3113 0.5304 0.1268 0.036 Uiso 1 1 calc R . .
O1 O 0.2159(7) 0.3579(6) 0.2681(5) 0.025(3) Uani 1 1 d . . .
O2 O 0.1355(8) 0.2446(6) 0.2814(6) 0.030(3) Uani 1 1 d . . .
O3 O 0.2256(7) 0.1119(6) 0.2677(6) 0.031(3) Uani 1 1 d . . .
O4 O 0.4016(8) 0.0803(7) 0.2518(6) 0.033(3) Uani 1 1 d . . .
O5 O 0.4849(9) 0.2004(7) 0.2342(6) 0.039(4) Uani 1 1 d . . .
O6 O 0.3904(8) 0.3404(6) 0.2459(6) 0.032(3) Uani 1 1 d . . .
O7 O 0.0771(9) 0.3570(7) -0.0006(6) 0.038(4) Uani 1 1 d . . .
O8 O -0.0121(9) 0.2170(7) 0.0191(6) 0.035(4) Uani 1 1 d . . .
O9 O 0.0471(8) 0.0657(6) 0.0101(6) 0.029(3) Uani 1 1 d . . .
O10 O 0.2101(7) 0.0737(6) -0.0085(6) 0.027(3) Uani 1 1 d . . .
O11 O 0.3102(8) 0.2133(6) -0.0385(6) 0.026(3) Uani 1 1 d . . .
O12 O 0.2395(8) 0.3562(6) -0.0233(6) 0.032(3) Uani 1 1 d . . .
O13 O 0.2427(8) 0.2217(12) 0.0627(4) 0.150(4) Uani 1 1 d DU . .
O14 O 0.2994(6) 0.2386(13) 0.1625(6) 0.21(2) Uani 1 1 d D . .
O15 O 0.1773(5) 0.2141(16) 0.1278(7) 0.27(3) Uani 1 1 d D . .
N1 N 0.2050(8) 0.4192(7) 0.1834(6) 0.022(3) Uani 1 1 d . . .
N2 N 0.1024(8) 0.3835(7) 0.1971(6) 0.023(3) Uani 1 1 d . . .
N3 N 0.1437(9) 0.4274(7) 0.0735(7) 0.025(4) Uani 1 1 d . . .
N4 N 0.0493(9) 0.3753(7) 0.0870(6) 0.026(4) Uani 1 1 d . . .
N5 N 0.0341(9) 0.2902(7) 0.2097(7) 0.024(4) Uani 1 1 d . . .
N6 N 0.0424(8) 0.1860(7) 0.2148(6) 0.022(3) Uani 1 1 d . . .
N7 N -0.0154(10) 0.2788(7) 0.0996(7) 0.028(4) Uani 1 1 d . . .
N8 N -0.0235(9) 0.1741(7) 0.1067(6) 0.024(4) Uani 1 1 d . . .
N9 N 0.1043(8) 0.0867(7) 0.2112(6) 0.022(3) Uani 1 1 d . . .
N10 N 0.1974(8) 0.0308(7) 0.1980(7) 0.023(3) Uani 1 1 d . . .
N11 N 0.0331(9) 0.0708(7) 0.1046(7) 0.024(3) Uani 1 1 d . . .
N12 N 0.1224(8) 0.0104(7) 0.0925(6) 0.020(3) Uani 1 1 d . . .
N13 N 0.3162(8) 0.0179(7) 0.1810(6) 0.021(3) Uani 1 1 d . . .
N14 N 0.4149(8) 0.0522(7) 0.1601(7) 0.023(3) Uani 1 1 d . . .
N15 N 0.2423(8) 0.0070(7) 0.0741(6) 0.020(3) Uani 1 1 d . . .
N16 N 0.3321(8) 0.0604(7) 0.0542(6) 0.020(3) Uani 1 1 d . . .
N17 N 0.4749(8) 0.1495(7) 0.1447(6) 0.021(3) Uani 1 1 d . . .
N18 N 0.4717(9) 0.2542(7) 0.1457(6) 0.022(3) Uani 1 1 d . . .
N19 N 0.3956(8) 0.1562(6) 0.0379(6) 0.020(3) Uani 1 1 d . . .
N20 N 0.4099(9) 0.2594(6) 0.0351(6) 0.021(3) Uani 1 1 d . . .
N21 N 0.4201(8) 0.3561(7) 0.1584(6) 0.022(3) Uani 1 1 d . . .
N22 N 0.3283(8) 0.4127(7) 0.1721(6) 0.022(3) Uani 1 1 d . . .
N23 N 0.3577(9) 0.3605(7) 0.0483(6) 0.022(3) Uani 1 1 d . . .
N24 N 0.2670(9) 0.4184(7) 0.0624(6) 0.023(3) Uani 1 1 d . . .
N25 N 0.2381(5) 0.2245(8) 0.1192(4) 0.141(16) Uani 1 1 d D . .
C1 C 0.1769(10) 0.3842(8) 0.2199(7) 0.021(4) Uani 1 1 d . . .
O14W O 0.1130(9) 0.1778(7) -0.0065(7) 0.043(4) Uiso 1 1 d . . .
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O2 Gd1 O1W 109.0(5) . .
O2 Gd1 O5W 68.4(5) . .
O1W Gd1 O5W 72.8(6) . .
O2 Gd1 O1 76.0(4) . .
O1W Gd1 O1 70.9(4) . .
O5W Gd1 O1 115.8(6) . .
O2 Gd1 O2W 76.7(4) . .
O1W Gd1 O2W 148.1(5) . .
O5W Gd1 O2W 81.0(6) . .
O1 Gd1 O2W 138.9(4) . .
O2 Gd1 O11 140.0(5) . 4_566
O1W Gd1 O11 79.2(4) . 4_566
O5W Gd1 O11 77.7(5) . 4_566
O1 Gd1 O11 140.3(4) . 4_566
O2W Gd1 O11 77.7(4) . 4_566
O2 Gd1 O3W 143.6(5) . .
O1W Gd1 O3W 83.1(5) . .
O5W Gd1 O3W 146.4(5) . .
O1 Gd1 O3W 76.1(5) . .
O2W Gd1 O3W 111.3(5) . .
O11 Gd1 O3W 74.9(5) 4_566 .
O2 Gd1 O4W 78.0(5) . .
O1W Gd1 O4W 141.6(5) . .
O5W Gd1 O4W 139.8(5) . .
O1 Gd1 O4W 74.7(5) . .
O2W Gd1 O4W 70.0(5) . .
O11 Gd1 O4W 120.3(5) 4_566 .
O3W Gd1 O4W 72.4(5) . .
Cl4 Cd1 Cl3 120.2(4) . .
Cl4 Cd1 Cl1 107.6(3) . .
Cl3 Cd1 Cl1 105.7(3) . .
Cl4 Cd1 Cl2 105.9(3) . .
Cl3 Cd1 Cl2 109.3(2) . .
Cl1 Cd1 Cl2 107.51(18) . .
Cl6 Cd2 Cl5 112.9(4) . .
Cl6 Cd2 Cl7 110.8(3) . .
Cl5 Cd2 Cl7 106.9(4) . .
Cl6 Cd2 Cl8 104.2(6) . .
Cl5 Cd2 Cl8 107.2(4) . .
Cl7 Cd2 Cl8 114.9(5) . .
Cl5 Cd2' Cl8 128(2) . .
Cl5 Cd2' Cl7 117(2) . .
Cl8 Cd2' Cl7 114.4(15) . .
Cd2' Cl5 Cd2 22.7(11) . .
Cd2 Cl7 Cd2' 21.9(9) . .
Cd2' Cl8 Cd2 22.8(9) . .
N3 C2 N1 112.7(14) . .
N3 C2 C37 112.7(15) . .
N1 C2 C37 113.2(14) . .
N3 C2 C3 102.5(14) . .
N1 C2 C3 102.6(14) . .
C37 C2 C3 112.1(16) . .
N4 C3 N2 111.8(14) . .
N4 C3 C40 114.0(15) . .
N2 C3 C40 112.7(16) . .
N4 C3 C2 102.7(15) . .
N2 C3 C2 102.1(14) . .
C40 C3 C2 112.6(15) . .
O7 C4 N3 126.9(19) . .
O7 C4 N4 124.8(18) . .
N3 C4 N4 108.3(15) . .
N5 C5 N2 114.6(15) . .
N4 C6 N7 114.9(15) . .
O2 C7 N6 125.7(16) . .
O2 C7 N5 125.1(16) . .
N6 C7 N5 109.2(14) . .
N5 C8 N7 112.4(16) . .
N5 C8 C41 112.8(16) . .
N7 C8 C41 113.9(16) . .
N5 C8 C9 101.9(14) . .
N7 C8 C9 102.3(14) . .
C41 C8 C9 112.4(16) . .
N6 C9 N8 111.7(15) . .
N6 C9 C44 113.3(15) . .
N8 C9 C44 113.3(15) . .
N6 C9 C8 102.5(13) . .
N8 C9 C8 102.9(14) . .
C44 C9 C8 112.1(15) . .
O8 C10 N7 125.9(18) . .
O8 C10 N8 124.1(17) . .
N7 C10 N8 110.0(16) . .
N9 C11 N6 114.5(15) . .
N8 C12 N11 114.6(14) . .
O3 C13 N9 126.0(17) . .
O3 C13 N10 124.6(17) . .
N9 C13 N10 109.4(14) . .
N9 C14 N11 111.4(14) . .
N9 C14 C45 113.3(15) . .
N11 C14 C45 112.6(15) . .
N9 C14 C15 103.1(13) . .
N11 C14 C15 103.0(14) . .
C45 C14 C15 112.6(14) . .
N10 C15 N12 112.7(14) . .
N10 C15 C48 113.3(14) . .
N12 C15 C48 112.5(14) . .
N10 C15 C14 102.9(13) . .
N12 C15 C14 102.3(13) . .
C48 C15 C14 112.2(15) . .
O9 C16 N12 126.2(18) . .
O9 C16 N11 125.1(17) . .
N12 C16 N11 108.7(15) . .
N10 C17 N13 114.0(14) . .
N15 C18 N12 115.2(14) . .
O4 C19 N13 126.7(18) . .
O4 C19 N14 125.7(18) . .
N13 C19 N14 107.5(14) . .
N15 C20 N13 112.8(14) . .
N15 C20 C49 114.0(14) . .
N13 C20 C49 112.3(14) . .
N15 C20 C21 103.0(13) . .
N13 C20 C21 102.0(13) . .
C49 C20 C21 111.8(15) . .
N14 C21 N16 112.7(13) . .
N14 C21 C52 112.7(14) . .
N16 C21 C52 114.1(15) . .
N14 C21 C20 102.4(14) . .
N16 C21 C20 101.7(13) . .
C52 C21 C20 112.1(14) . .
O10 C22 N16 125.8(16) . .
O10 C22 N15 124.4(16) . .
N16 C22 N15 109.8(14) . .
N17 C23 N14 115.2(15) . .
N16 C24 N19 114.3(14) . .
O5 C25 N18 125.2(17) . .
O5 C25 N17 125.2(17) . .
N18 C25 N17 109.5(15) . .
N17 C26 N19 114.0(14) . .
N17 C26 C53 112.9(14) . .
N19 C26 C53 112.0(14) . .
N17 C26 C27 102.7(13) . .
N19 C26 C27 102.4(12) . .
C53 C26 C27 111.9(14) . .
N18 C27 N20 113.2(14) . .
N18 C27 C56 113.3(14) . .
N20 C27 C56 112.5(15) . .
N18 C27 C26 102.5(13) . .
N20 C27 C26 102.2(12) . .
C56 C27 C26 112.1(15) . .
O11 C28 N19 125.8(15) . .
O11 C28 N20 125.0(15) . .
N19 C28 N20 109.2(14) . .
N21 C29 N18 114.4(14) . .
N20 C30 N23 113.2(14) . .
O6 C31 N22 126.3(18) . .
O6 C31 N21 125.3(17) . .
N22 C31 N21 108.4(15) . .
N21 C32 N23 112.6(13) . .
N21 C32 C57 112.8(15) . .
N23 C32 C57 113.9(15) . .
N21 C32 C33 102.3(14) . .
N23 C32 C33 102.0(13) . .
C57 C32 C33 112.2(14) . .
N24 C33 N22 112.9(15) . .
N24 C33 C60 114.0(14) . .
N22 C33 C60 112.6(14) . .
N24 C33 C32 102.8(13) . .
N22 C33 C32 102.6(13) . .
C60 C33 C32 110.9(15) . .
O12 C34 N23 126.7(17) . .
O12 C34 N24 123.8(18) . .
N23 C34 N24 109.4(14) . .
N22 C35 N1 114.7(14) . .
N24 C36 N3 114.7(14) . .
C38 C37 C2 112.5(16) . .
C37 C38 C39 112.5(17) . .
C40 C39 C38 113.0(18) . .
C39 C40 C3 109.9(18) . .
C8 C41 C42 111.6(17) . .
C43 C42 C41 113.5(19) . .
C42 C43 C44 112.9(19) . .
C9 C44 C43 110.6(16) . .
C14 C45 C46 110.5(16) . .
C45 C46 C47 112.9(16) . .
C48 C47 C46 112.4(16) . .
C47 C48 C15 111.4(15) . .
C50 C49 C20 110.4(15) . .
C49 C50 C51 112.5(16) . .
C52 C51 C50 112.2(17) . .
C21 C52 C51 112.4(16) . .
C54 C53 C26 110.7(15) . .
C53 C54 C55 111.9(16) . .
C56 C55 C54 112.7(17) . .
C27 C56 C55 112.1(16) . .
C32 C57 C58 110.8(17) . .
C59 C58 C57 112.7(18) . .
C60 C59 C58 112.9(17) . .
C59 C60 C33 111.0(16) . .
C1 O1 Gd1 157.0(12) . .
C7 O2 Gd1 160.7(12) . .
C28 O11 Gd1 154.9(13) . 4_565
C1 N1 C35 120.2(14) . .
C1 N1 C2 111.5(15) . .
C35 N1 C2 125.3(14) . .
C1 N2 C5 123.6(14) . .
C1 N2 C3 113.1(15) . .
C5 N2 C3 123.3(15) . .
C4 N3 C2 113.2(16) . .
C4 N3 C36 122.6(15) . .
C2 N3 C36 124.3(15) . .
C4 N4 C6 121.3(15) . .
C4 N4 C3 112.3(15) . .
C6 N4 C3 124.9(16) . .
C7 N5 C5 121.6(15) . .
C7 N5 C8 112.7(14) . .
C5 N5 C8 125.5(15) . .
C7 N6 C9 112.8(14) . .
C7 N6 C11 120.7(14) . .
C9 N6 C11 125.8(14) . .
C10 N7 C6 121.7(16) . .
C10 N7 C8 112.5(15) . .
C6 N7 C8 124.0(16) . .
C10 N8 C12 122.9(15) . .
C10 N8 C9 111.6(14) . .
C12 N8 C9 125.2(15) . .
C13 N9 C11 121.6(14) . .
C13 N9 C14 112.4(14) . .
C11 N9 C14 124.8(15) . .
C13 N10 C17 119.8(14) . .
C13 N10 C15 112.2(14) . .
C17 N10 C15 125.3(14) . .
C16 N11 C12 121.5(15) . .
C16 N11 C14 112.2(14) . .
C12 N11 C14 125.6(15) . .
C16 N12 C18 121.7(14) . .
C16 N12 C15 113.6(14) . .
C18 N12 C15 124.6(14) . .
C19 N13 C17 120.5(14) . .
C19 N13 C20 113.6(15) . .
C17 N13 C20 124.9(14) . .
C19 N14 C23 120.8(15) . .
C19 N14 C21 113.5(15) . .
C23 N14 C21 125.5(15) . .
C22 N15 C20 112.7(14) . .
C22 N15 C18 121.4(14) . .
C20 N15 C18 125.6(14) . .
C22 N16 C24 121.9(14) . .
C22 N16 C21 111.7(14) . .
C24 N16 C21 123.4(14) . .
C25 N17 C23 121.9(15) . .
C25 N17 C26 112.3(14) . .
C23 N17 C26 125.6(14) . .
C25 N18 C29 120.3(14) . .
C25 N18 C27 111.8(14) . .
C29 N18 C27 125.2(14) . .
C28 N19 C26 112.4(13) . .
C28 N19 C24 122.6(13) . .
C26 N19 C24 122.6(13) . .
C28 N20 C30 123.8(14) . .
C28 N20 C27 112.5(13) . .
C30 N20 C27 123.5(14) . .
C31 N21 C29 122.2(15) . .
C31 N21 C32 113.5(14) . .
C29 N21 C32 123.8(15) . .
C31 N22 C35 121.7(14) . .
C31 N22 C33 113.3(15) . .
C35 N22 C33 124.6(14) . .
C34 N23 C30 122.0(14) . .
C34 N23 C32 113.0(14) . .
C30 N23 C32 123.5(15) . .
C34 N24 C36 120.0(14) . .
C34 N24 C33 112.7(15) . .
C36 N24 C33 126.1(14) . .
O15 N25 O14 123.7(10) . .
O15 N25 O13 120.5(10) . .
O14 N25 O13 115.8(9) . .
O1 C1 N2 125.8(17) . .
O1 C1 N1 124.3(17) . .
N2 C1 N1 109.9(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W Gd1 2.366(13) .
O2W Gd1 2.376(13) .
O3W Gd1 2.412(14) .
O4W Gd1 2.443(15) .
O5W Gd1 2.374(17) .
Gd1 O2 2.350(12) .
Gd1 O1 2.375(12) .
Gd1 O11 2.408(12) 4_566
Cd1 Cl4 2.429(9) .
Cd1 Cl3 2.440(8) .
Cd1 Cl1 2.456(5) .
Cd1 Cl2 2.464(6) .
Cd2 Cl6 2.402(9) .
Cd2 Cl5 2.442(9) .
Cd2 Cl7 2.462(11) .
Cd2 Cl8 2.485(14) .
Cd2' Cl5 2.03(4) .
Cd2' Cl8 2.37(5) .
Cd2' Cl7 2.59(5) .
C2 N3 1.45(2) .
C2 N1 1.47(2) .
C2 C37 1.52(2) .
C2 C3 1.56(3) .
C3 N4 1.46(2) .
C3 N2 1.46(2) .
C3 C40 1.52(3) .
C4 O7 1.22(2) .
C4 N3 1.36(2) .
C4 N4 1.37(3) .
C5 N5 1.44(2) .
C5 N2 1.45(2) .
C6 N4 1.45(3) .
C6 N7 1.45(2) .
C7 O2 1.22(2) .
C7 N6 1.35(2) .
C7 N5 1.36(2) .
C8 N5 1.45(2) .
C8 N7 1.46(2) .
C8 C41 1.51(3) .
C8 C9 1.59(3) .
C9 N6 1.45(2) .
C9 N8 1.46(2) .
C9 C44 1.51(3) .
C10 O8 1.23(2) .
C10 N7 1.35(2) .
C10 N8 1.37(2) .
C11 N9 1.42(2) .
C11 N6 1.46(2) .
C12 N8 1.45(2) .
C12 N11 1.45(2) .
C13 O3 1.22(2) .
C13 N9 1.36(2) .
C13 N10 1.37(2) .
C14 N9 1.46(2) .
C14 N11 1.46(2) .
C14 C45 1.51(3) .
C14 C15 1.57(3) .
C15 N10 1.46(2) .
C15 N12 1.46(2) .
C15 C48 1.53(2) .
C16 O9 1.22(2) .
C16 N12 1.35(2) .
C16 N11 1.37(2) .
C17 N10 1.44(2) .
C17 N13 1.45(2) .
C18 N15 1.44(2) .
C18 N12 1.45(2) .
C19 O4 1.21(2) .
C19 N13 1.36(2) .
C19 N14 1.37(3) .
C20 N15 1.44(2) .
C20 N13 1.46(2) .
C20 C49 1.52(2) .
C20 C21 1.57(3) .
C21 N14 1.45(2) .
C21 N16 1.48(2) .
C21 C52 1.50(3) .
C22 O10 1.24(2) .
C22 N16 1.35(2) .
C22 N15 1.36(2) .
C23 N17 1.43(2) .
C23 N14 1.45(2) .
C24 N16 1.45(2) .
C24 N19 1.46(2) .
C25 O5 1.22(2) .
C25 N18 1.35(2) .
C25 N17 1.36(2) .
C26 N17 1.44(2) .
C26 N19 1.46(2) .
C26 C53 1.53(3) .
C26 C27 1.57(2) .
C27 N18 1.46(2) .
C27 N20 1.47(2) .
C27 C56 1.51(3) .
C28 O11 1.24(2) .
C28 N19 1.35(2) .
C28 N20 1.35(2) .
C29 N21 1.44(2) .
C29 N18 1.45(2) .
C30 N20 1.45(2) .
C30 N23 1.45(2) .
C31 O6 1.22(2) .
C31 N22 1.36(2) .
C31 N21 1.37(2) .
C32 N21 1.45(2) .
C32 N23 1.47(2) .
C32 C57 1.51(3) .
C32 C33 1.59(3) .
C33 N24 1.45(2) .
C33 N22 1.46(2) .
C33 C60 1.52(2) .
C34 O12 1.23(2) .
C34 N23 1.35(2) .
C34 N24 1.37(2) .
C35 N22 1.44(2) .
C35 N1 1.45(2) .
C36 N24 1.44(2) .
C36 N3 1.45(3) .
C37 C38 1.52(3) .
C38 C39 1.53(3) .
C39 C40 1.52(3) .
C41 C42 1.54(3) .
C42 C43 1.51(3) .
C43 C44 1.52(3) .
C45 C46 1.53(3) .
C46 C47 1.55(3) .
C47 C48 1.52(3) .
C49 C50 1.52(3) .
C50 C51 1.53(3) .
C51 C52 1.53(3) .
C53 C54 1.52(3) .
C54 C55 1.55(3) .
C55 C56 1.52(3) .
C57 C58 1.53(3) .
C58 C59 1.52(3) .
C59 C60 1.51(3) .
O1 C1 1.25(2) .
O11 Gd1 2.408(12) 4_565
O13 N25 1.342(7) .
O14 N25 1.293(7) .
O15 N25 1.250(7) .
N1 C1 1.36(2) .
N2 C1 1.33(2) .
