#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/38/4333843.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_4333843
loop_
_publ_author_name
'Li-Li Liang'
'Xin-Long Ni'
'Yi Zhao'
'Kai Chen'
'Xin Xiao'
'Yun-Qian Zhang'
'Carl Redshaw'
'Qian-Jiang Zhu'
'Sai-Feng Xue'
'Zhu Tao'
_publ_section_title
;
 Construction of Cucurbit[7]uril Based Tubular Nanochannels Incorporating
 Associated [CdCl4]2- and Lanthanide Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1909
_journal_page_last               1915
_journal_paper_doi               10.1021/ic302145j
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C42 H42 N28 O24 Gd2, CdCl4, 4Cl, 43(H2 O)'
_chemical_formula_sum            'C42 H148 Cd Cl8 Gd2 N28 O67'
_chemical_formula_weight         2828.38
_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
_cell_angle_alpha                97.596(6)
_cell_angle_beta                 113.544(5)
_cell_angle_gamma                111.349(5)
_cell_formula_units_Z            2
_cell_length_a                   16.973(3)
_cell_length_b                   17.159(2)
_cell_length_c                   20.322(3)
_cell_measurement_temperature    223(2)
_cell_volume                     4779.0(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0865
_diffrn_reflns_av_sigmaI/netI    0.1038
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49542
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    1.946
_exptl_absorpt_correction_T_max  0.7723
_exptl_absorpt_correction_T_min  0.6854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_description       block
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         4.871
_refine_diff_density_min         -2.626
_refine_diff_density_rms         0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     966
_refine_ls_number_reflns         16598
_refine_ls_number_restraints     420
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0971
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2583
_refine_ls_wR_factor_ref         0.2757
_reflns_number_gt                11928
_reflns_number_total             16598
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302145j_si_001_13.cif
_cod_data_source_block           p07
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'contr' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        4779.2(12)
_cod_database_code               4333843
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.85948(3) 1.13638(3) 0.56423(3) 0.01847(17) Uani 1 1 d . . .
Gd2 Gd 0.35353(3) 0.54905(3) 0.11878(3) 0.01933(18) Uani 1 1 d . . .
Cd1 Cd 0.76162(6) 0.45727(6) 0.61575(5) 0.0379(3) Uani 1 1 d . . .
Cl1 Cl 0.6799(3) 0.2979(2) 0.5512(2) 0.0514(9) Uani 1 1 d . . .
Cl2 Cl 0.8353(3) 0.4996(2) 0.75429(19) 0.0476(8) Uani 1 1 d . . .
Cl3 Cl 0.6347(2) 0.5036(2) 0.5722(2) 0.0489(8) Uani 1 1 d . . .
Cl4 Cl 0.8909(2) 0.5290(2) 0.5856(2) 0.0477(8) Uani 1 1 d . . .
Cl5 Cl 0.8199(3) 0.3008(3) 0.3895(3) 0.0730(12) Uani 1 1 d . . .
Cl6 Cl 0.2108(3) 0.8464(3) 0.0355(3) 0.0679(12) Uani 1 1 d . . .
Cl7 Cl 0.8250(10) 0.7073(16) 0.2053(10) 0.263(14) Uani 0.647(12) 1 d P A 1
Cl8 Cl 0.6747(11) 0.7833(18) 0.3031(11) 0.276(15) Uani 0.630(10) 1 d P B 1
Cl7' Cl 0.7245(6) 0.6772(4) 0.1026(4) 0.029(3) Uani 0.353(12) 1 d P A 2
Cl8' Cl 0.7788(4) 0.9100(3) 0.3402(3) 0.010(2) Uani 0.370(10) 1 d P B 2
N1 N 0.6188(6) 0.9789(5) 0.3341(5) 0.0228(18) Uani 1 1 d U . .
N2 N 0.5899(6) 0.9011(5) 0.4075(5) 0.0178(17) Uani 1 1 d U . .
N3 N 0.4844(6) 0.8539(5) 0.2228(5) 0.0176(17) Uani 1 1 d U . .
N4 N 0.4506(6) 0.7770(5) 0.2963(5) 0.0186(17) Uani 1 1 d U . .
N5 N 0.6117(6) 0.7846(5) 0.4578(5) 0.0217(18) Uani 1 1 d U . .
N6 N 0.6768(6) 0.6935(5) 0.4724(5) 0.0234(18) Uani 1 1 d U . .
N7 N 0.4611(6) 0.6662(5) 0.3527(5) 0.0240(19) Uani 1 1 d U . .
N8 N 0.5289(6) 0.5769(5) 0.3662(5) 0.0263(19) Uani 1 1 d U . .
N9 N 0.7669(6) 0.6191(5) 0.4569(5) 0.0199(17) Uani 1 1 d U . .
N10 N 0.8551(6) 0.5732(5) 0.4217(5) 0.0207(18) Uani 1 1 d U . .
N11 N 0.6169(6) 0.4995(5) 0.3483(5) 0.0213(18) Uani 1 1 d U . .
N12 N 0.7073(6) 0.4631(5) 0.3084(5) 0.0218(18) Uani 1 1 d U . .
N13 N 0.9502(6) 0.5660(5) 0.3602(5) 0.0222(18) Uani 1 1 d U . .
N14 N 1.0244(6) 0.6032(5) 0.2943(5) 0.0196(17) Uani 1 1 d U . .
N15 N 0.8026(6) 0.4632(5) 0.2456(5) 0.0222(18) Uani 1 1 d U . .
N16 N 0.8760(6) 0.5008(5) 0.1781(5) 0.0218(18) Uani 1 1 d U . .
N17 N 1.0513(5) 0.6983(5) 0.2196(4) 0.0136(16) Uani 1 1 d U . .
N18 N 1.0292(6) 0.8030(5) 0.1749(5) 0.0201(17) Uani 1 1 d U . .
N19 N 0.9095(6) 0.5882(5) 0.0991(5) 0.0203(18) Uani 1 1 d U . .
N20 N 0.8959(6) 0.6960(5) 0.0541(5) 0.0199(17) Uani 1 1 d U . .
N21 N 0.9722(7) 0.9130(6) 0.1579(5) 0.030(2) Uani 1 1 d U . .
N22 N 0.8891(6) 0.9831(5) 0.1654(5) 0.0254(19) Uani 1 1 d U . .
N23 N 0.8352(6) 0.8032(5) 0.0397(5) 0.0223(18) Uani 1 1 d U . .
N24 N 0.7477(6) 0.8687(5) 0.0524(5) 0.0259(19) Uani 1 1 d U . .
N25 N 0.7822(6) 1.0163(5) 0.2023(5) 0.0263(19) Uani 1 1 d U . .
N26 N 0.6909(6) 1.0194(6) 0.2548(5) 0.028(2) Uani 1 1 d U . .
N27 N 0.6403(6) 0.9060(6) 0.0863(5) 0.028(2) Uani 1 1 d U . .
N28 N 0.5527(7) 0.8987(6) 0.1433(5) 0.029(2) Uani 1 1 d U . .
O1 O 0.7452(5) 1.0080(4) 0.4519(4) 0.0227(16) Uani 1 1 d . . .
O2 O 0.7765(5) 0.8424(5) 0.5080(5) 0.0343(19) Uani 1 1 d . . .
O3 O 0.9224(6) 0.7136(5) 0.4983(5) 0.037(2) Uani 1 1 d . . .
O4 O 1.0696(5) 0.7086(4) 0.4019(4) 0.0295(18) Uani 1 1 d . . .
O5 O 1.0925(5) 0.8272(4) 0.3031(4) 0.0223(15) Uani 1 1 d . . .
O6 O 1.0173(6) 1.0011(5) 0.2752(4) 0.041(2) Uani 1 1 d . . .
O7 O 0.8532(5) 1.0597(5) 0.3327(4) 0.039(2) Uani 1 1 d . . .
O8 O 0.4107(5) 0.7017(4) 0.1770(4) 0.0234(16) Uani 1 1 d . . .
O9 O 0.4119(5) 0.5558(5) 0.2473(4) 0.0287(17) Uani 1 1 d . . .
O10 O 0.5523(5) 0.4319(5) 0.2206(4) 0.038(2) Uani 1 1 d . . .
O11 O 0.7114(5) 0.4520(5) 0.1242(4) 0.0318(18) Uani 1 1 d . . .
O12 O 0.7584(5) 0.5606(4) 0.0055(4) 0.0233(16) Uani 1 1 d . . .
O13 O 0.6715(6) 0.7216(5) -0.0109(5) 0.041(2) Uani 1 1 d . . .
O14 O 0.5054(6) 0.7760(5) 0.0475(4) 0.038(2) Uani 1 1 d . . .
O1W O 0.3801(6) 0.6123(5) 0.0291(4) 0.041(2) Uani 1 1 d . . .
O2W O 0.9152(5) 1.1510(5) 0.4756(4) 0.0321(18) Uani 1 1 d . . .
O3W O 0.4009(6) 0.4373(5) 0.1125(5) 0.045(2) Uani 1 1 d . . .
O4W O 0.8711(6) 1.0122(5) 0.5930(5) 0.043(2) Uani 1 1 d . . .
O5W O 0.5284(5) 0.6197(5) 0.1715(5) 0.036(2) Uani 1 1 d . . .
O6W O 0.7477(6) 1.1787(5) 0.4778(4) 0.0343(19) Uani 1 1 d . . .
O7W O 0.2292(6) 0.4351(5) 0.1326(5) 0.0350(19) Uani 1 1 d . . .
O8W O 1.0325(5) 1.1842(5) 0.6323(4) 0.0338(19) Uani 1 1 d . . .
O9W O 0.7210(5) 1.0919(6) 0.5825(5) 0.045(2) Uani 1 1 d . . .
O10W O 0.2219(6) 0.5830(5) 0.0859(5) 0.044(2) Uani 1 1 d . . .
C1 C 0.6594(7) 0.9671(6) 0.4022(6) 0.020(2) Uani 1 1 d U . .
C2 C 0.5155(7) 0.9226(6) 0.2927(5) 0.017(2) Uani 1 1 d U . .
H2 H 0.4797 0.9579 0.2816 0.021 Uiso 1 1 calc R . .
C3 C 0.4911(7) 0.8685(6) 0.3429(6) 0.020(2) Uani 1 1 d U . .
H3 H 0.4467 0.8795 0.3583 0.024 Uiso 1 1 calc R . .
C4 C 0.4478(7) 0.7724(6) 0.2297(6) 0.018(2) Uani 1 1 d U . .
C5 C 0.6068(7) 0.8678(6) 0.4714(6) 0.019(2) Uani 1 1 d U . .
H5A H 0.5547 0.8595 0.4837 0.023 Uiso 1 1 calc R . .
H5B H 0.6676 0.9124 0.5156 0.023 Uiso 1 1 calc R . .
C6 C 0.3994(6) 0.7016(5) 0.3156(5) 0.0137(18) Uani 1 1 d U . .
H6A H 0.3764 0.7211 0.3486 0.016 Uiso 1 1 calc R . .
H6B H 0.3430 0.6557 0.2691 0.016 Uiso 1 1 calc R . .
C7 C 0.6955(7) 0.7799(6) 0.4807(6) 0.022(2) Uani 1 1 d U . .
C8 C 0.5295(7) 0.7002(6) 0.4340(6) 0.018(2) Uani 1 1 d U . .
H8 H 0.4976 0.6995 0.4656 0.022 Uiso 1 1 calc R . .
C9 C 0.5747(7) 0.6354(6) 0.4413(6) 0.020(2) Uani 1 1 d U . .
H9 H 0.5628 0.6028 0.4758 0.024 Uiso 1 1 calc R . .
C10 C 0.4618(7) 0.5941(6) 0.3158(6) 0.020(2) Uani 1 1 d U . .
C11 C 0.7539(7) 0.6711(6) 0.5109(6) 0.020(2) Uani 1 1 d U . .
H11A H 0.7388 0.6372 0.5431 0.024 Uiso 1 1 calc R . .
H11B H 0.8144 0.7255 0.5436 0.024 Uiso 1 1 calc R . .
C12 C 0.5284(7) 0.4918(6) 0.3485(6) 0.023(2) Uani 1 1 d U . .
H12A H 0.4728 0.4534 0.2985 0.028 Uiso 1 1 calc R . .
H12B H 0.5205 0.4638 0.3860 0.028 Uiso 1 1 calc R . .
C13 C 0.8563(7) 0.6427(6) 0.4622(6) 0.022(2) Uani 1 1 d U . .
C14 C 0.7039(7) 0.5224(6) 0.4168(5) 0.018(2) Uani 1 1 d U . .
H14 H 0.6893 0.4917 0.4515 0.021 Uiso 1 1 calc R . .
C15 C 0.7646(7) 0.4926(6) 0.3903(6) 0.019(2) Uani 1 1 d U . .
H15 H 0.7743 0.4447 0.4091 0.023 Uiso 1 1 calc R . .
C16 C 0.6188(7) 0.4642(6) 0.2858(6) 0.024(2) Uani 1 1 d U . .
C17 C 0.9420(8) 0.5708(7) 0.4296(6) 0.027(2) Uani 1 1 d U . .
H17A H 0.9442 0.5193 0.4446 0.032 Uiso 1 1 calc R . .
H17B H 0.9979 0.6239 0.4704 0.032 Uiso 1 1 calc R . .
C18 C 0.7221(7) 0.4116(6) 0.2580(6) 0.023(2) Uani 1 1 d U . .
H18A H 0.6625 0.3814 0.2089 0.028 Uiso 1 1 calc R . .
H18B H 0.7345 0.3660 0.2783 0.028 Uiso 1 1 calc R . .
C19 C 1.0191(7) 0.6326(6) 0.3548(6) 0.024(2) Uani 1 1 d U . .
C20 C 0.9019(7) 0.4867(6) 0.2973(6) 0.020(2) Uani 1 1 d U . .
H20 H 0.9076 0.4367 0.3145 0.024 Uiso 1 1 calc R . .
C21 C 0.9535(6) 0.5105(6) 0.2492(5) 0.0147(19) Uani 1 1 d U . .
H21 H 0.9836 0.4723 0.2429 0.018 Uiso 1 1 calc R . .
C22 C 0.7903(7) 0.4722(6) 0.1786(6) 0.020(2) Uani 1 1 d U . .
C23 C 1.0901(7) 0.6568(6) 0.2733(6) 0.021(2) Uani 1 1 d U . .
H23A H 1.1120 0.6203 0.2511 0.025 Uiso 1 1 calc R . .
H23B H 1.1469 0.7032 0.3192 0.025 Uiso 1 1 calc R . .
C24 C 0.8836(7) 0.5041(6) 0.1094(5) 0.018(2) Uani 1 1 d U . .
H24A H 0.9317 0.4850 0.1104 0.021 Uiso 1 1 calc R . .
H24B H 0.8212 0.4616 0.0655 0.021 Uiso 1 1 calc R . .
C25 C 1.0584(7) 0.7807(6) 0.2390(5) 0.017(2) Uani 1 1 d U . .
C26 C 1.0082(7) 0.6593(6) 0.1378(6) 0.019(2) Uani 1 1 d U . .
H26 H 1.0509 0.6414 0.1249 0.023 Uiso 1 1 calc R . .
C27 C 0.9974(6) 0.7353(5) 0.1074(5) 0.0147(19) Uani 1 1 d U . .
H27 H 1.0377 0.7551 0.0829 0.018 Uiso 1 1 calc R . .
C28 C 0.8476(7) 0.6109(6) 0.0493(5) 0.0167(19) Uani 1 1 d U . .
C29 C 1.0532(7) 0.8953(6) 0.1793(6) 0.023(2) Uani 1 1 d U . .
H29A H 1.1024 0.9336 0.2314 0.027 Uiso 1 1 calc R . .
H29B H 1.0814 0.9106 0.1462 0.027 Uiso 1 1 calc R . .
C30 C 0.8532(8) 0.7390(6) 0.0034(6) 0.024(2) Uani 1 1 d U . .
H30A H 0.8969 0.7683 -0.0157 0.029 Uiso 1 1 calc R . .
H30B H 0.7921 0.6939 -0.0403 0.029 Uiso 1 1 calc R . .
C31 C 0.9667(8) 0.9697(7) 0.2053(7) 0.030(2) Uani 1 1 d U . .
C32 C 0.9062(7) 0.8959(6) 0.0796(6) 0.020(2) Uani 1 1 d U . .
H32 H 0.9409 0.9195 0.0519 0.024 Uiso 1 1 calc R . .
C33 C 0.8473(8) 0.9429(7) 0.0860(6) 0.029(2) Uani 1 1 d U . .
H33 H 0.8500 0.9867 0.0587 0.035 Uiso 1 1 calc R . .
C34 C 0.7435(7) 0.7896(6) 0.0225(6) 0.024(2) Uani 1 1 d U . .
C35 C 0.8713(7) 1.0519(6) 0.1998(6) 0.025(2) Uani 1 1 d U . .
H35A H 0.9249 1.0856 0.2516 0.030 Uiso 1 1 calc R . .
H35B H 0.8701 1.0929 0.1706 0.030 Uiso 1 1 calc R . .
C36 C 0.6625(8) 0.8821(7) 0.0255(6) 0.026(2) Uani 1 1 d U . .
H36A H 0.6070 0.8278 -0.0141 0.031 Uiso 1 1 calc R . .
H36B H 0.6719 0.9292 0.0027 0.031 Uiso 1 1 calc R . .
C37 C 0.7818(7) 1.0344(6) 0.2701(6) 0.023(2) Uani 1 1 d U . .
C38 C 0.6904(8) 0.9959(7) 0.1378(6) 0.026(2) Uani 1 1 d U . .
H38 H 0.6951 1.0409 0.1117 0.031 Uiso 1 1 calc R . .
C39 C 0.6261(7) 0.9909(7) 0.1781(6) 0.026(2) Uani 1 1 d U . .
H39 H 0.5959 1.0305 0.1665 0.031 Uiso 1 1 calc R . .
C40 C 0.5631(8) 0.8527(7) 0.0886(6) 0.028(2) Uani 1 1 d U . .
C41 C 0.6696(8) 1.0494(7) 0.3137(6) 0.026(2) Uani 1 1 d U . .
H41A H 0.7305 1.0919 0.3590 0.031 Uiso 1 1 calc R . .
H41B H 0.6308 1.0802 0.2956 0.031 Uiso 1 1 calc R . .
C42 C 0.4698(7) 0.8684(6) 0.1532(6) 0.023(2) Uani 1 1 d U . .
H42A H 0.4450 0.9119 0.1482 0.027 Uiso 1 1 calc R . .
H42B H 0.4198 0.8130 0.1120 0.027 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'
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
O4W Gd1 O2W 103.6(3) . .
O4W Gd1 O4 147.5(3) . 2_776
O2W Gd1 O4 82.1(3) . 2_776
O4W Gd1 O9W 87.0(4) . .
O2W Gd1 O9W 145.7(3) . .
O4 Gd1 O9W 106.4(3) 2_776 .
O4W Gd1 O5 76.6(3) . 2_776
O2W Gd1 O5 144.6(2) . 2_776
O4 Gd1 O5 80.7(2) 2_776 2_776
O9W Gd1 O5 69.3(3) . 2_776
O4W Gd1 O1 71.5(3) . .
O2W Gd1 O1 72.8(2) . .
O4 Gd1 O1 139.0(3) 2_776 .
O9W Gd1 O1 80.1(3) . .
O5 Gd1 O1 136.6(2) 2_776 .
O4W Gd1 O6W 141.5(3) . .
O2W Gd1 O6W 79.9(3) . .
O4 Gd1 O6W 70.8(3) 2_776 .
O9W Gd1 O6W 72.3(3) . .
O5 Gd1 O6W 122.3(2) 2_776 .
O1 Gd1 O6W 73.2(2) . .
O4W Gd1 O8W 75.9(3) . .
O2W Gd1 O8W 72.9(3) . .
O4 Gd1 O8W 75.5(3) 2_776 .
O9W Gd1 O8W 141.3(3) . .
O5 Gd1 O8W 73.0(3) 2_776 .
O1 Gd1 O8W 124.5(2) . .
O6W Gd1 O8W 138.9(3) . .
O3W Gd2 O1W 103.9(4) . .
O3W Gd2 O9 82.0(3) . .
O1W Gd2 O9 147.7(2) . .
O3W Gd2 O8 143.7(2) . .
O1W Gd2 O8 76.9(3) . .
O9 Gd2 O8 80.1(2) . .
O3W Gd2 O10W 146.2(3) . .
O1W Gd2 O10W 86.3(4) . .
O9 Gd2 O10W 106.6(3) . .
O8 Gd2 O10W 69.8(3) . .
O3W Gd2 O12 72.8(2) . 2_665
O1W Gd2 O12 72.1(2) . 2_665
O9 Gd2 O12 138.4(2) . 2_665
O8 Gd2 O12 137.8(2) . 2_665
O10W Gd2 O12 80.2(3) . 2_665
O3W Gd2 O5W 72.2(3) . .
O1W Gd2 O5W 75.5(3) . .
O9 Gd2 O5W 76.3(3) . .
O8 Gd2 O5W 73.0(3) . .
O10W Gd2 O5W 141.3(3) . .
O12 Gd2 O5W 123.9(3) 2_665 .
O3W Gd2 O7W 80.4(3) . .
O1W Gd2 O7W 142.0(3) . .
O9 Gd2 O7W 70.0(3) . .
O8 Gd2 O7W 121.7(3) . .
O10W Gd2 O7W 72.6(3) . .
O12 Gd2 O7W 73.4(2) 2_665 .
O5W Gd2 O7W 139.0(3) . .
Cl1 Cd1 Cl3 105.27(13) . .
Cl1 Cd1 Cl2 114.07(13) . .
Cl3 Cd1 Cl2 106.99(12) . .
Cl1 Cd1 Cl4 109.51(12) . .
Cl3 Cd1 Cl4 113.82(12) . .
Cl2 Cd1 Cl4 107.32(12) . .
C1 N1 C41 123.1(9) . .
C1 N1 C2 111.2(8) . .
C41 N1 C2 124.7(9) . .
C1 N2 C5 124.8(8) . .
C1 N2 C3 113.4(8) . .
C5 N2 C3 121.8(8) . .
C4 N3 C42 123.8(8) . .
C4 N3 C2 109.7(8) . .
C42 N3 C2 124.3(8) . .
C4 N4 C3 111.5(8) . .
C4 N4 C6 125.1(8) . .
C3 N4 C6 121.9(8) . .
C7 N5 C8 113.3(8) . .
C7 N5 C5 123.2(8) . .
C8 N5 C5 122.2(8) . .
C7 N6 C9 111.9(8) . .
C7 N6 C11 120.8(8) . .
C9 N6 C11 125.0(8) . .
C10 N7 C6 122.9(8) . .
C10 N7 C8 112.3(8) . .
C6 N7 C8 124.8(8) . .
C10 N8 C9 112.4(8) . .
C10 N8 C12 120.9(8) . .
C9 N8 C12 123.7(9) . .
C13 N9 C11 121.3(8) . .
C13 N9 C14 110.0(8) . .
C11 N9 C14 123.3(8) . .
C13 N10 C17 122.4(8) . .
C13 N10 C15 113.0(8) . .
C17 N10 C15 121.5(8) . .
C16 N11 C14 112.1(8) . .
C16 N11 C12 123.5(8) . .
C14 N11 C12 122.3(8) . .
C16 N12 C18 121.2(8) . .
C16 N12 C15 111.6(8) . .
C18 N12 C15 124.0(8) . .
C19 N13 C20 111.6(8) . .
C19 N13 C17 122.8(8) . .
C20 N13 C17 124.4(8) . .
C19 N14 C23 123.1(8) . .
C19 N14 C21 113.6(8) . .
C23 N14 C21 123.2(8) . .
C22 N15 C20 112.3(8) . .
C22 N15 C18 123.1(8) . .
C20 N15 C18 122.4(8) . .
C22 N16 C21 111.7(8) . .
C22 N16 C24 122.9(8) . .
C21 N16 C24 124.3(8) . .
C25 N17 C23 124.8(8) . .
C25 N17 C26 112.0(8) . .
C23 N17 C26 123.0(7) . .
C25 N18 C27 114.0(8) . .
C25 N18 C29 120.6(8) . .
C27 N18 C29 123.5(8) . .
C28 N19 C24 124.8(8) . .
C28 N19 C26 111.5(8) . .
C24 N19 C26 123.6(8) . .
C28 N20 C27 112.4(8) . .
C28 N20 C30 123.9(8) . .
C27 N20 C30 123.1(8) . .
C31 N21 C29 122.9(9) . .
C31 N21 C32 111.8(9) . .
C29 N21 C32 122.2(9) . .
C31 N22 C33 111.5(9) . .
C31 N22 C35 122.0(9) . .
C33 N22 C35 124.2(9) . .
C34 N23 C30 122.2(8) . .
C34 N23 C32 112.3(8) . .
C30 N23 C32 123.2(8) . .
C34 N24 C36 121.3(8) . .
C34 N24 C33 111.2(8) . .
C36 N24 C33 122.6(8) . .
C37 N25 C35 120.5(9) . .
C37 N25 C38 112.3(9) . .
C35 N25 C38 121.7(9) . .
C37 N26 C39 113.7(9) . .
C37 N26 C41 122.3(9) . .
C39 N26 C41 122.7(9) . .
C40 N27 C38 114.9(9) . .
C40 N27 C36 122.4(9) . .
C38 N27 C36 121.4(8) . .
C40 N28 C42 125.0(9) . .
C40 N28 C39 111.8(9) . .
C42 N28 C39 121.6(9) . .
C1 O1 Gd1 143.2(6) . .
C19 O4 Gd1 152.9(7) . 2_776
C25 O5 Gd1 157.6(7) . 2_776
C4 O8 Gd2 157.7(7) . .
C10 O9 Gd2 153.9(7) . .
C28 O12 Gd2 141.8(6) . 2_665
O1 C1 N1 126.9(9) . .
O1 C1 N2 124.3(9) . .
N1 C1 N2 108.9(8) . .
N1 C2 N3 113.1(8) . .
N1 C2 C3 106.3(8) . .
N3 C2 C3 103.3(7) . .
N1 C2 H2 111.3 . .
N3 C2 H2 111.3 . .
C3 C2 H2 111.3 . .
N4 C3 N2 112.7(8) . .
N4 C3 C2 103.5(7) . .
N2 C3 C2 100.0(7) . .
N4 C3 H3 113.2 . .
N2 C3 H3 113.2 . .
C2 C3 H3 113.2 . .
O8 C4 N4 124.7(9) . .
O8 C4 N3 123.2(9) . .
N4 C4 N3 111.9(8) . .
N2 C5 N5 113.9(8) . .
N2 C5 H5A 108.8 . .
N5 C5 H5A 108.8 . .
N2 C5 H5B 108.8 . .
N5 C5 H5B 108.8 . .
H5A C5 H5B 107.7 . .
N7 C6 N4 110.6(7) . .
N7 C6 H6A 109.5 . .
N4 C6 H6A 109.5 . .
N7 C6 H6B 109.5 . .
N4 C6 H6B 109.5 . .
H6A C6 H6B 108.1 . .
O2 C7 N5 126.4(9) . .
O2 C7 N6 124.8(9) . .
N5 C7 N6 108.7(8) . .
N5 C8 N7 114.0(8) . .
N5 C8 C9 102.7(8) . .
N7 C8 C9 101.4(7) . .
N5 C8 H8 112.6 . .
N7 C8 H8 112.6 . .
C9 C8 H8 112.6 . .
N8 C9 N6 114.7(8) . .
N8 C9 C8 104.9(8) . .
N6 C9 C8 103.2(7) . .
N8 C9 H9 111.2 . .
N6 C9 H9 111.2 . .
C8 C9 H9 111.2 . .
O9 C10 N8 127.3(9) . .
O9 C10 N7 123.7(10) . .
N8 C10 N7 108.9(8) . .
N6 C11 N9 111.3(8) . .
N6 C11 H11A 109.4 . .
N9 C11 H11A 109.4 . .
N6 C11 H11B 109.4 . .
N9 C11 H11B 109.4 . .
H11A C11 H11B 108.0 . .
N8 C12 N11 112.6(8) . .
N8 C12 H12A 109.1 . .
N11 C12 H12A 109.1 . .
N8 C12 H12B 109.1 . .
N11 C12 H12B 109.1 . .
H12A C12 H12B 107.8 . .
O3 C13 N10 127.1(10) . .
O3 C13 N9 123.3(9) . .
N10 C13 N9 109.6(8) . .
N11 C14 N9 114.8(8) . .
N11 C14 C15 104.8(8) . .
N9 C14 C15 103.7(7) . .
N11 C14 H14 111.1 . .
N9 C14 H14 111.1 . .
C15 C14 H14 111.1 . .
N12 C15 N10 114.3(8) . .
N12 C15 C14 102.8(8) . .
N10 C15 C14 103.1(7) . .
N12 C15 H15 112.0 . .
N10 C15 H15 112.0 . .
C14 C15 H15 112.0 . .
O10 C16 N11 126.6(10) . .
O10 C16 N12 124.6(10) . .
N11 C16 N12 108.5(9) . .
N10 C17 N13 113.7(9) . .
N10 C17 H17A 108.8 . .
N13 C17 H17A 108.8 . .
N10 C17 H17B 108.8 . .
N13 C17 H17B 108.8 . .
H17A C17 H17B 107.7 . .
N12 C18 N15 114.0(8) . .
N12 C18 H18A 108.7 . .
N15 C18 H18A 108.7 . .
N12 C18 H18B 108.7 . .
N15 C18 H18B 108.7 . .
H18A C18 H18B 107.6 . .
O4 C19 N14 126.8(10) . .
O4 C19 N13 123.6(10) . .
N14 C19 N13 109.5(8) . .
N13 C20 N15 114.5(8) . .
N13 C20 C21 104.4(7) . .
N15 C20 C21 103.3(8) . .
N13 C20 H20 111.3 . .
N15 C20 H20 111.3 . .
C21 C20 H20 111.3 . .
N16 C21 N14 113.1(7) . .
N16 C21 C20 102.5(7) . .
N14 C21 C20 100.7(7) . .
N16 C21 H21 113.1 . .
N14 C21 H21 113.1 . .
C20 C21 H21 113.1 . .
O11 C22 N15 124.2(9) . .
O11 C22 N16 125.6(9) . .
N15 C22 N16 110.0(9) . .
N14 C23 N17 114.9(8) . .
N14 C23 H23A 108.6 . .
N17 C23 H23A 108.6 . .
N14 C23 H23B 108.6 . .
N17 C23 H23B 108.6 . .
H23A C23 H23B 107.5 . .
N19 C24 N16 115.2(8) . .
N19 C24 H24A 108.5 . .
N16 C24 H24A 108.5 . .
N19 C24 H24B 108.5 . .
N16 C24 H24B 108.5 . .
H24A C24 H24B 107.5 . .
O5 C25 N18 127.0(9) . .
O5 C25 N17 124.8(9) . .
N18 C25 N17 108.0(8) . .
N19 C26 N17 116.2(8) . .
N19 C26 C27 103.2(8) . .
N17 C26 C27 103.2(7) . .
N19 C26 H26 111.2 . .
N17 C26 H26 111.2 . .
C27 C26 H26 111.2 . .
N18 C27 N20 115.0(8) . .
N18 C27 C26 102.6(7) . .
N20 C27 C26 103.2(7) . .
N18 C27 H27 111.8 . .
N20 C27 H27 111.8 . .
C26 C27 H27 111.8 . .
O12 C28 N19 125.2(8) . .
O12 C28 N20 125.3(9) . .
N19 C28 N20 109.5(8) . .
N21 C29 N18 113.6(8) . .
N21 C29 H29A 108.9 . .
N18 C29 H29A 108.9 . .
N21 C29 H29B 108.9 . .
N18 C29 H29B 108.9 . .
H29A C29 H29B 107.7 . .
N23 C30 N20 112.8(8) . .
N23 C30 H30A 109.0 . .
N20 C30 H30A 109.0 . .
N23 C30 H30B 109.0 . .
N20 C30 H30B 109.0 . .
H30A C30 H30B 107.8 . .
O6 C31 N21 127.2(11) . .
O6 C31 N22 123.7(10) . .
N21 C31 N22 108.9(9) . .
N21 C32 N23 113.4(8) . .
N21 C32 C33 103.0(8) . .
N23 C32 C33 104.5(8) . .
N21 C32 H32 111.8 . .
N23 C32 H32 111.8 . .
C33 C32 H32 111.8 . .
N22 C33 N24 112.5(9) . .
N22 C33 C32 104.0(9) . .
N24 C33 C32 103.1(8) . .
N22 C33 H33 112.2 . .
N24 C33 H33 112.2 . .
C32 C33 H33 112.2 . .
O13 C34 N23 127.2(10) . .
O13 C34 N24 124.2(10) . .
N23 C34 N24 108.7(8) . .
N25 C35 N22 113.1(8) . .
N25 C35 H35A 109.0 . .
N22 C35 H35A 109.0 . .
N25 C35 H35B 109.0 . .
N22 C35 H35B 109.0 . .
H35A C35 H35B 107.8 . .
N24 C36 N27 113.0(9) . .
N24 C36 H36A 109.0 . .
N27 C36 H36A 109.0 . .
N24 C36 H36B 109.0 . .
N27 C36 H36B 109.0 . .
H36A C36 H36B 107.8 . .
O7 C37 N26 127.6(10) . .
O7 C37 N25 124.2(10) . .
N26 C37 N25 108.2(9) . .
N27 C38 N25 113.5(9) . .
N27 C38 C39 101.5(8) . .
N25 C38 C39 100.6(8) . .
N27 C38 H38 113.3 . .
N25 C38 H38 113.3 . .
C39 C38 H38 113.3 . .
N26 C39 N28 117.5(9) . .
N26 C39 C38 104.4(9) . .
N28 C39 C38 102.7(8) . .
N26 C39 H39 110.5 . .
N28 C39 H39 110.5 . .
C38 C39 H39 110.5 . .
O14 C40 N27 127.4(10) . .
O14 C40 N28 123.6(10) . .
N27 C40 N28 109.0(9) . .
N1 C41 N26 113.2(8) . .
N1 C41 H41A 108.9 . .
N26 C41 H41A 108.9 . .
N1 C41 H41B 108.9 . .
N26 C41 H41B 108.9 . .
H41A C41 H41B 107.8 . .
N3 C42 N28 115.6(9) . .
N3 C42 H42A 108.4 . .
N28 C42 H42A 108.4 . .
N3 C42 H42B 108.4 . .
N28 C42 H42B 108.4 . .
H42A C42 H42B 107.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O4W 2.337(8) .
Gd1 O2W 2.347(8) .
Gd1 O4 2.350(6) 2_776
Gd1 O9W 2.390(7) .
Gd1 O5 2.398(7) 2_776
Gd1 O1 2.418(6) .
Gd1 O6W 2.426(8) .
Gd1 O8W 2.432(7) .
Gd2 O3W 2.341(8) .
Gd2 O1W 2.351(8) .
Gd2 O9 2.362(7) .
Gd2 O8 2.369(6) .
Gd2 O10W 2.373(8) .
Gd2 O12 2.416(6) 2_665
Gd2 O5W 2.433(7) .
Gd2 O7W 2.444(7) .
Cd1 Cl1 2.441(4) .
Cd1 Cl3 2.442(3) .
Cd1 Cl2 2.450(3) .
Cd1 Cl4 2.452(3) .
N1 C1 1.356(14) .
N1 C41 1.428(13) .
N1 C2 1.446(12) .
N2 C1 1.359(12) .
N2 C5 1.453(13) .
N2 C3 1.488(13) .
N3 C4 1.360(12) .
N3 C42 1.408(13) .
N3 C2 1.480(12) .
N4 C4 1.326(13) .
N4 C3 1.461(12) .
N4 C6 1.473(12) .
N5 C7 1.345(13) .
N5 C8 1.442(12) .
N5 C5 1.459(12) .
N6 C7 1.369(13) .
N6 C9 1.449(12) .
N6 C11 1.450(13) .
N7 C10 1.367(12) .
N7 C6 1.410(12) .
N7 C8 1.462(13) .
N8 C10 1.350(13) .
N8 C9 1.421(13) .
N8 C12 1.453(13) .
N9 C13 1.373(13) .
N9 C11 1.457(12) .
N9 C14 1.488(11) .
N10 C13 1.346(12) .
N10 C17 1.436(13) .
N10 C15 1.455(12) .
N11 C16 1.351(13) .
N11 C14 1.437(13) .
N11 C12 1.462(13) .
N12 C16 1.392(14) .
N12 C18 1.421(13) .
N12 C15 1.448(13) .
N13 C19 1.360(13) .
N13 C20 1.431(12) .
N13 C17 1.465(14) .
N14 C19 1.317(13) .
N14 C23 1.417(12) .
N14 C21 1.469(11) .
N15 C22 1.331(13) .
N15 C20 1.444(13) .
N15 C18 1.473(13) .
N16 C22 1.360(13) .
N16 C21 1.450(13) .
N16 C24 1.458(13) .
N17 C25 1.363(12) .
N17 C23 1.450(13) .
N17 C26 1.458(12) .
N18 C25 1.358(13) .
N18 C27 1.432(12) .
N18 C29 1.466(12) .
N19 C28 1.353(13) .
N19 C24 1.419(12) .
N19 C26 1.456(12) .
N20 C28 1.357(12) .
N20 C27 1.438(12) .
N20 C30 1.458(13) .
N21 C31 1.332(14) .
N21 C29 1.427(14) .
N21 C32 1.443(14) .
N22 C31 1.363(14) .
N22 C33 1.419(14) .
N22 C35 1.478(13) .
N23 C34 1.370(13) .
N23 C30 1.436(13) .
N23 C32 1.456(12) .
N24 C34 1.376(13) .
N24 C36 1.446(14) .
N24 C33 1.492(13) .
N25 C37 1.374(14) .
N25 C35 1.436(13) .
N25 C38 1.455(14) .
N26 C37 1.361(14) .
N26 C39 1.385(14) .
N26 C41 1.464(14) .
N27 C40 1.321(14) .
N27 C38 1.451(13) .
N27 C36 1.477(14) .
N28 C40 1.384(14) .
N28 C42 1.419(14) .
N28 C39 1.457(13) .
O1 C1 1.237(12) .
O2 C7 1.227(12) .
O3 C13 1.179(12) .
O4 C19 1.246(12) .
O4 Gd1 2.350(6) 2_776
O5 C25 1.207(11) .
O5 Gd1 2.398(7) 2_776
O6 C31 1.238(14) .
O7 C37 1.231(13) .
O8 C4 1.257(11) .
O9 C10 1.225(12) .
O10 C16 1.221(13) .
O11 C22 1.230(12) .
O12 C28 1.264(11) .
O12 Gd2 2.416(6) 2_665
O13 C34 1.185(12) .
O14 C40 1.227(12) .
C2 C3 1.544(14) .
C2 H2 0.9900 .
C3 H3 0.9900 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C8 C9 1.555(13) .
C8 H8 0.9900 .
C9 H9 0.9900 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C14 C15 1.538(13) .
C14 H14 0.9900 .
C15 H15 0.9900 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C20 C21 1.556(13) .
C20 H20 0.9900 .
C21 H21 0.9900 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C26 C27 1.553(13) .
C26 H26 0.9900 .
C27 H27 0.9900 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C32 C33 1.526(15) .
C32 H32 0.9900 .
C33 H33 0.9900 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C38 C39 1.592(15) .
C38 H38 0.9900 .
C39 H39 0.9900 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 48 19 ' '
2 -0.040 0.016 -0.001 1433 798 ' '
3 0.240 0.353 0.699 11 4 ' '
4 0.500 0.500 1.000 51 25 ' '
5 0.475 0.674 0.912 5 4 ' '
6 0.525 0.326 0.088 5 2 ' '
7 0.760 0.647 0.301 12 4 ' '
