#------------------------------------------------------------------------------
#$Date: 2017-08-19 05:20:25 +0300 (Sat, 19 Aug 2017) $
#$Revision: 199843 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/89/7228943.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_7228943
loop_
_publ_author_name
'Shen, Fang-Fang'
'Chen, Kai'
'Hua, Zi-Yi'
'Wang, Yuan'
'Xu, Jing'
'Chen, Mindong'
'Zhang, Yun-Qian'
'Tao, Zhu'
_publ_section_title
;
 Adducts of aqua complexes of Ln3+ with a di-hydroxylated symmetrical
 octamethyl-substituted cucurbituril: potential applications for isolation
 of heavier lanthanides
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01365E
_journal_year                    2017
_chemical_formula_moiety
'C44 H52 N24 O14, Gd H16 O8, 2(N O3), Cl, 8(H2 O)'
_chemical_formula_sum            'C44 H84 Cl Gd N26 O36'
_chemical_formula_weight         1746.07
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-05-16 deposited with the CCDC.
2017-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.573(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.316(5)
_cell_length_b                   12.427(3)
_cell_length_c                   26.976(6)
_cell_measurement_temperature    223(2)
_cell_volume                     6908(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD 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  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            10314
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_T_max  0.8334
_exptl_absorpt_correction_T_min  0.7839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3596
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         2.069
_refine_diff_density_min         -3.464
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         5781
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      3.729
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0983
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0777P)²+249.5343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2462
_refine_ls_wR_factor_ref         0.2541
_reflns_number_gt                4781
_reflns_number_total             5781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01365e2.cif
_cod_data_source_block           complex2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7228943
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.653(7) 1.591(11) 0.415(3) 0.40(10) Uani 0.50 1 d P . .
N13 N 0.546(2) 0.699(5) 0.0536(19) 0.12(2) Uani 1 1 d D . .
O9 O 0.4946(18) 0.743(4) 0.0226(18) 0.102(15) Uani 1 1 d D . .
O10 O 0.597(2) 0.758(5) 0.0696(19) 0.13(2) Uani 1 1 d D . .
O11 O 0.541(4) 0.610(5) 0.073(3) 0.38(11) Uani 1 1 d D . .
O1W O 0.548(2) 1.444(4) 0.221(2) 0.031(11) Uani 0.50 1 d P . .
O2W O 0.590(3) 1.518(4) 0.325(2) 0.040(13) Uani 0.50 1 d P . .
O3W O 0.551(2) 1.738(4) 0.224(2) 0.039(12) Uani 0.50 1 d P . .
O4W O 0.508(4) 1.657(4) 0.170(2) 0.06(2) Uani 0.50 1 d P . .
O5W O 0.572(2) 1.740(4) 0.275(2) 0.036(12) Uani 0.50 1 d P . .
O6W O 0.572(2) 1.445(4) 0.282(2) 0.044(14) Uani 0.50 1 d P . .
O7W O 0.526(3) 1.526(4) 0.178(2) 0.043(14) Uani 0.50 1 d P . .
O8W O 0.584(3) 1.662(4) 0.327(3) 0.057(19) Uani 0.50 1 d P . .
Gd1 Gd 0.5000 1.59025(19) 0.2500 0.0282(9) Uani 1 2 d S . .
C1 C 0.3100(16) 0.935(3) 0.2418(14) 0.026(7) Uani 1 1 d U . .
C2 C 0.2780(16) 1.092(3) 0.2735(15) 0.031(8) Uani 1 1 d . . .
C3 C 0.2469(15) 1.090(3) 0.2108(15) 0.030(8) Uani 1 1 d . . .
C4 C 0.3112(16) 1.245(3) 0.2401(16) 0.033(9) Uani 1 1 d . . .
C5 C 0.2562(18) 0.947(3) 0.1443(17) 0.038(9) Uani 1 1 d . . .
H5A H 0.2100 0.9595 0.1234 0.046 Uiso 1 1 calc R . .
H5B H 0.2631 0.8689 0.1472 0.046 Uiso 1 1 calc R . .
C6 C 0.2549(18) 1.230(3) 0.1422(16) 0.037(9) Uani 1 1 d . . .
H6A H 0.2087 1.2154 0.1221 0.045 Uiso 1 1 calc R . .
H6B H 0.2604 1.3085 0.1446 0.045 Uiso 1 1 calc R . .
C7 C 0.3446(17) 0.938(3) 0.1110(16) 0.034(8) Uani 1 1 d . . .
C8 C 0.2769(16) 1.087(3) 0.0813(15) 0.033(8) Uani 1 1 d . . .
C9 C 0.3290(18) 1.088(3) 0.0543(14) 0.035(8) Uani 1 1 d . . .
C10 C 0.3424(18) 1.243(3) 0.1075(15) 0.033(8) Uani 1 1 d . . .
C11 C 0.4158(18) 0.943(3) 0.0608(17) 0.037(9) Uani 1 1 d . . .
H11A H 0.4188 0.8662 0.0689 0.044 Uiso 1 1 calc R . .
H11B H 0.4015 0.9515 0.0218 0.044 Uiso 1 1 calc R . .
C12 C 0.4141(19) 1.231(3) 0.0584(16) 0.040(9) Uani 1 1 d . . .
H12A H 0.4008 1.2191 0.0198 0.048 Uiso 1 1 calc R . .
H12B H 0.4163 1.3089 0.0644 0.048 Uiso 1 1 calc R . .
C13 C 0.5297(19) 0.935(2) 0.1213(17) 0.034(9) Uani 1 1 d . A .
C14 C 0.5004(19) 1.089(3) 0.0683(14) 0.032(8) Uani 1 1 d . . .
C15 C 0.5746(18) 1.091(3) 0.1005(15) 0.034(8) Uani 1 1 d . A .
C16 C 0.529(2) 1.245(3) 0.1207(16) 0.043(10) Uani 1 1 d . . .
C17 C 0.6513(18) 0.949(3) 0.1612(17) 0.040(9) Uani 1 1 d . . .
H17A H 0.6478 0.8707 0.1639 0.048 Uiso 1 1 calc R . .
H17B H 0.6778 0.9626 0.1401 0.048 Uiso 1 1 calc R . .
C18 C 0.6485(19) 1.236(3) 0.1617(17) 0.042(9) Uani 1 1 d . . .
H18A H 0.6755 1.2272 0.1407 0.050 Uiso 1 1 calc R A .
H18B H 0.6432 1.3136 0.1658 0.050 Uiso 1 1 calc R . .
C19 C 0.2306(19) 1.093(3) 0.3033(19) 0.045(10) Uani 1 1 d . . .
H19A H 0.2043 1.0285 0.2947 0.068 Uiso 1 1 calc R . .
H19B H 0.2026 1.1558 0.2921 0.068 Uiso 1 1 calc R . .
H19C H 0.2553 1.0965 0.3418 0.068 Uiso 1 1 calc R . .
C20 C 0.1720(17) 1.090(4) 0.1862(19) 0.048(11) Uani 1 1 d . . .
H20A H 0.1559 1.1564 0.1954 0.072 Uiso 1 1 calc R . .
H20B H 0.1560 1.0293 0.2002 0.072 Uiso 1 1 calc R . .
H20C H 0.1569 1.0840 0.1474 0.072 Uiso 1 1 calc R . .
C21 C 0.206(2) 1.085(5) 0.040(2) 0.073(15) Uani 1 1 d . . .
H21A H 0.1970 1.1499 0.0186 0.109 Uiso 1 1 calc R . .
H21B H 0.1767 1.0803 0.0589 0.109 Uiso 1 1 calc R . .
H21C H 0.1997 1.0226 0.0168 0.109 Uiso 1 1 calc R . .
C22 C 0.302(3) 1.086(4) -0.0071(19) 0.068(14) Uani 1 1 d . . .
H22A H 0.2776 1.1511 -0.0209 0.102 Uiso 1 1 calc R . .
H22B H 0.2738 1.0239 -0.0201 0.102 Uiso 1 1 calc R . .
H22C H 0.3376 1.0810 -0.0192 0.102 Uiso 1 1 calc R . .
N1 N 0.3154(14) 0.991(2) 0.2863(14) 0.037(8) Uani 1 1 d . . .
N2 N 0.2724(13) 0.990(2) 0.1977(14) 0.034(7) Uani 1 1 d . . .
N3 N 0.3190(14) 1.189(2) 0.2862(13) 0.030(7) Uani 1 1 d . . .
N4 N 0.2733(14) 1.187(2) 0.1963(13) 0.030(7) Uani 1 1 d . . .
N5 N 0.2937(14) 0.992(2) 0.1149(14) 0.036(7) Uani 1 1 d . . .
N6 N 0.3672(15) 0.991(2) 0.0780(13) 0.035(7) Uani 1 1 d . . .
N7 N 0.2912(15) 1.187(2) 0.1123(13) 0.034(7) Uani 1 1 d . . .
N8 N 0.3643(16) 1.188(2) 0.0747(13) 0.036(7) Uani 1 1 d . . .
N9 N 0.4796(15) 0.992(2) 0.0866(12) 0.032(7) Uani 1 1 d . A .
N10 N 0.5865(16) 0.992(2) 0.1319(15) 0.040(8) Uani 1 1 d . . .
N11 N 0.4776(16) 1.187(2) 0.0851(13) 0.036(7) Uani 1 1 d . A .
N12 N 0.5843(16) 1.188(2) 0.1320(14) 0.036(7) Uani 1 1 d . A .
O1 O 0.3318(13) 0.8423(18) 0.2426(13) 0.044(7) Uani 1 1 d . . .
O2 O 0.3674(16) 0.852(2) 0.1338(14) 0.056(9) Uani 1 1 d . . .
O3 O 0.5271(16) 0.847(2) 0.1411(15) 0.061(9) Uani 1 1 d . . .
O4 O 0.3339(13) 1.334(2) 0.2391(11) 0.039(6) Uani 1 1 d . . .
O5 O 0.3606(16) 1.331(2) 0.1274(13) 0.049(8) Uani 1 1 d . . .
O6 O 0.5224(16) 1.333(3) 0.1363(16) 0.072(11) Uani 1 1 d . A .
O7 O 0.483(3) 1.084(5) 0.0139(19) 0.052(18) Uani 0.55(7) 1 d P A 1
O8 O 0.615(3) 1.086(5) 0.071(2) 0.04(2) Uani 0.45(7) 1 d P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O9 N13 O11 118(5) . .
O9 N13 O10 116(5) . .
O11 N13 O10 124.7(15) . .
O7W O1W O6W 136(4) . .
O7W O1W Gd1 71(2) . .
O6W O1W Gd1 70(3) . .
O6W O2W O8W 133(5) . .
O6W O2W Gd1 71(3) . .
O8W O2W Gd1 67(2) . .
O5W O3W O4W 142(5) . .
O5W O3W Gd1 74(3) . .
O4W O3W Gd1 69(2) . .
O7W O4W O3W 115(5) . .
O7W O4W Gd1 69(2) . .
O3W O4W Gd1 69(2) . .
O3W O5W O8W 142(5) . .
O3W O5W Gd1 75(3) . .
O8W O5W Gd1 70(2) . .
O2W O6W O1W 140(5) . .
O2W O6W Gd1 75(3) . .
O1W O6W Gd1 72(3) . .
O1W O7W O4W 140(4) . .
O1W O7W Gd1 73(2) . .
O4W O7W Gd1 70(2) . .
O5W O8W O2W 122(5) . .
O5W O8W Gd1 70(3) . .
O2W O8W Gd1 69(3) . .
O6W Gd1 O6W 80(3) 2_655 .
O6W Gd1 O7W 78(2) 2_655 .
O6W Gd1 O7W 72(2) . .
O6W Gd1 O7W 72(2) 2_655 2_655
O6W Gd1 O7W 78(2) . 2_655
O7W Gd1 O7W 141(2) . 2_655
O6W Gd1 O5W 175(2) 2_655 .
O6W Gd1 O5W 101.5(18) . .
O7W Gd1 O5W 98.2(19) . .
O7W Gd1 O5W 112.5(19) 2_655 .
O6W Gd1 O5W 101.5(18) 2_655 2_655
O6W Gd1 O5W 175(2) . 2_655
O7W Gd1 O5W 112.5(19) . 2_655
O7W Gd1 O5W 98.2(19) 2_655 2_655
O5W Gd1 O5W 78(2) . 2_655
O6W Gd1 O8W 144(2) 2_655 .
O6W Gd1 O8W 77(2) . .
O7W Gd1 O8W 119(2) . .
O7W Gd1 O8W 77(2) 2_655 .
O5W Gd1 O8W 40.3(19) . .
O5W Gd1 O8W 100.1(19) 2_655 .
O6W Gd1 O8W 77(2) 2_655 2_655
O6W Gd1 O8W 144(2) . 2_655
O7W Gd1 O8W 77(2) . 2_655
O7W Gd1 O8W 119(2) 2_655 2_655
O5W Gd1 O8W 100.1(19) . 2_655
O5W Gd1 O8W 40.3(19) 2_655 2_655
O8W Gd1 O8W 136(3) . 2_655
O6W Gd1 O4W 109(2) 2_655 2_655
O6W Gd1 O4W 102(2) . 2_655
O7W Gd1 O4W 171(2) . 2_655
O7W Gd1 O4W 41.2(17) 2_655 2_655
O5W Gd1 O4W 75(2) . 2_655
O5W Gd1 O4W 73(2) 2_655 2_655
O8W Gd1 O4W 52(3) . 2_655
O8W Gd1 O4W 111(2) 2_655 2_655
O6W Gd1 O4W 102(2) 2_655 .
O6W Gd1 O4W 109(2) . .
O7W Gd1 O4W 41.2(17) . .
O7W Gd1 O4W 171(2) 2_655 .
O5W Gd1 O4W 73(2) . .
O5W Gd1 O4W 75(2) 2_655 .
O8W Gd1 O4W 111(2) . .
O8W Gd1 O4W 52(3) 2_655 .
O4W Gd1 O4W 139(2) 2_655 .
O6W Gd1 O3W 144(2) 2_655 .
O6W Gd1 O3W 111.3(18) . .
O7W Gd1 O3W 74.2(18) . .
O7W Gd1 O3W 142.1(19) 2_655 .
O5W Gd1 O3W 30.9(18) . .
O5W Gd1 O3W 70.3(17) 2_655 .
O8W Gd1 O3W 71(2) . .
O8W Gd1 O3W 76(2) 2_655 .
O4W Gd1 O3W 101.8(19) 2_655 .
O4W Gd1 O3W 42(2) . .
O6W Gd1 O3W 111.3(18) 2_655 2_655
O6W Gd1 O3W 144(2) . 2_655
O7W Gd1 O3W 142.1(19) . 2_655
O7W Gd1 O3W 74.2(18) 2_655 2_655
O5W Gd1 O3W 70.3(16) . 2_655
O5W Gd1 O3W 30.9(18) 2_655 2_655
O8W Gd1 O3W 76(2) . 2_655
O8W Gd1 O3W 71(2) 2_655 2_655
O4W Gd1 O3W 42(2) 2_655 2_655
O4W Gd1 O3W 101.8(19) . 2_655
O3W Gd1 O3W 80(2) . 2_655
O1 C1 N2 126(3) . .
O1 C1 N1 124(3) . .
N2 C1 N1 109(3) . .
N1 C2 N3 114(3) . .
N1 C2 C19 109(3) . .
N3 C2 C19 111(3) . .
N1 C2 C3 103(3) . .
N3 C2 C3 104(3) . .
C19 C2 C3 117(3) . .
N4 C3 N2 114(2) . .
N4 C3 C20 112(3) . .
N2 C3 C20 111(3) . .
N4 C3 C2 103(3) . .
N2 C3 C2 103(3) . .
C20 C3 C2 115(3) . .
O4 C4 N4 125(4) . .
O4 C4 N3 124(4) . .
N4 C4 N3 110(3) . .
N2 C5 N5 115(3) . .
N2 C5 H5A 108.6 . .
N5 C5 H5A 108.6 . .
N2 C5 H5B 108.6 . .
N5 C5 H5B 108.6 . .
H5A C5 H5B 107.6 . .
N7 C6 N4 115(3) . .
N7 C6 H6A 108.5 . .
N4 C6 H6A 108.5 . .
N7 C6 H6B 108.5 . .
N4 C6 H6B 108.5 . .
H6A C6 H6B 107.5 . .
O2 C7 N6 124(3) . .
O2 C7 N5 126(3) . .
N6 C7 N5 110(3) . .
N5 C8 N7 113(3) . .
N5 C8 C21 113(4) . .
N7 C8 C21 111(3) . .
N5 C8 C9 103(3) . .
N7 C8 C9 103(3) . .
C21 C8 C9 113(3) . .
N8 C9 N6 113(3) . .
N8 C9 C22 111(3) . .
N6 C9 C22 112(3) . .
N8 C9 C8 102(3) . .
N6 C9 C8 102(3) . .
C22 C9 C8 116(3) . .
O5 C10 N8 127(3) . .
O5 C10 N7 124(3) . .
N8 C10 N7 109(3) . .
N9 C11 N6 113(3) . .
N9 C11 H11A 109.0 . .
N6 C11 H11A 109.0 . .
N9 C11 H11B 109.0 . .
N6 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
N11 C12 N8 116(3) . .
N11 C12 H12A 108.3 . .
N8 C12 H12A 108.3 . .
N11 C12 H12B 108.3 . .
N8 C12 H12B 108.3 . .
H12A C12 H12B 107.4 . .
O3 C13 N9 127(4) . .
O3 C13 N10 124(4) . .
N9 C13 N10 109(3) . .
O7 C14 N9 110(4) . .
O7 C14 N11 112(4) . .
N9 C14 N11 113(2) . .
O7 C14 C15 114(3) . .
N9 C14 C15 104(3) . .
N11 C14 C15 104(3) . .
O8 C15 N12 112(4) . .
O8 C15 N10 106(4) . .
N12 C15 N10 114(3) . .
O8 C15 C14 118(4) . .
N12 C15 C14 103(3) . .
N10 C15 C14 103(3) . .
O6 C16 N12 128(4) . .
O6 C16 N11 123(4) . .
N12 C16 N11 109(3) . .
N1 C17 N10 116(3) 2_655 .
N1 C17 H17A 108.3 2_655 .
N10 C17 H17A 108.3 . .
N1 C17 H17B 108.3 2_655 .
N10 C17 H17B 108.3 . .
H17A C17 H17B 107.4 . .
N3 C18 N12 113(3) 2_655 .
N3 C18 H18A 109.0 2_655 .
N12 C18 H18A 109.0 . .
N3 C18 H18B 109.0 2_655 .
N12 C18 H18B 109.0 . .
H18A C18 H18B 107.8 . .
C2 C19 H19A 109.5 . .
C2 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C2 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C3 C20 H20A 109.5 . .
C3 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C3 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C8 C21 H21A 109.5 . .
C8 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C8 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C9 C22 H22A 109.5 . .
C9 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C9 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C1 N1 C17 122(3) . 2_655
C1 N1 C2 112(3) . .
C17 N1 C2 125(3) 2_655 .
C1 N2 C5 121(3) . .
C1 N2 C3 113(3) . .
C5 N2 C3 126(3) . .
C4 N3 C18 121(3) . 2_655
C4 N3 C2 111(3) . .
C18 N3 C2 127(3) 2_655 .
C4 N4 C6 121(3) . .
C4 N4 C3 112(3) . .
C6 N4 C3 126(3) . .
C7 N5 C8 112(3) . .
C7 N5 C5 121(3) . .
C8 N5 C5 126(3) . .
C7 N6 C11 121(3) . .
C7 N6 C9 113(3) . .
C11 N6 C9 125(3) . .
C10 N7 C6 122(3) . .
C10 N7 C8 112(3) . .
C6 N7 C8 126(3) . .
C10 N8 C12 122(3) . .
C10 N8 C9 114(3) . .
C12 N8 C9 125(3) . .
C13 N9 C14 112(3) . .
C13 N9 C11 121(3) . .
C14 N9 C11 124(3) . .
C13 N10 C15 111(3) . .
C13 N10 C17 124(3) . .
C15 N10 C17 123(3) . .
C16 N11 C12 123(3) . .
C16 N11 C14 111(3) . .
C12 N11 C14 124(3) . .
C16 N12 C15 113(3) . .
C16 N12 C18 122(3) . .
C15 N12 C18 124(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N13 O9 1.250(7) .
N13 O11 1.250(7) .
N13 O10 1.291(7) .
O1W O7W 1.47(7) .
O1W O6W 1.54(8) .
O1W Gd1 2.40(4) .
O2W O6W 1.39(7) .
O2W O8W 1.81(7) .
O2W Gd1 2.41(6) .
O3W O5W 1.27(7) .
O3W O4W 1.73(8) .
O3W Gd1 2.39(5) .
O4W O7W 1.67(7) .
O4W Gd1 2.39(5) .
O5W O8W 1.64(8) .
O5W Gd1 2.38(4) .
O6W Gd1 2.36(5) .
O7W Gd1 2.38(4) .
O8W Gd1 2.38(6) .
Gd1 O6W 2.36(5) 2_655
Gd1 O7W 2.38(4) 2_655
Gd1 O5W 2.38(4) 2_655
Gd1 O8W 2.38(6) 2_655
Gd1 O4W 2.39(5) 2_655
Gd1 O3W 2.39(5) 2_655
C1 O1 1.24(4) .
C1 N2 1.35(5) .
C1 N1 1.35(5) .
C2 N1 1.47(4) .
C2 N3 1.48(4) .
C2 C19 1.56(4) .
C2 C3 1.56(5) .
C3 N4 1.46(4) .
C3 N2 1.46(4) .
C3 C20 1.54(4) .
C4 O4 1.22(4) .
C4 N4 1.36(5) .
C4 N3 1.38(5) .
C5 N2 1.45(5) .
C5 N5 1.47(5) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N7 1.45(4) .
C6 N4 1.45(5) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.25(5) .
C7 N6 1.35(5) .
C7 N5 1.36(5) .
C8 N5 1.44(5) .
C8 N7 1.47(5) .
C8 C21 1.55(6) .
C8 C9 1.59(5) .
C9 N8 1.46(5) .
C9 N6 1.46(5) .
C9 C22 1.53(6) .
C10 O5 1.22(4) .
C10 N8 1.35(5) .
C10 N7 1.38(5) .
C11 N9 1.45(5) .
C11 N6 1.46(4) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N11 1.43(5) .
C12 N8 1.45(5) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.23(4) .
C13 N9 1.35(5) .
C13 N10 1.38(5) .
C14 O7 1.37(6) .
C14 N9 1.45(4) .
C14 N11 1.47(4) .
C14 C15 1.55(5) .
C15 O8 1.41(6) .
C15 N12 1.45(5) .
C15 N10 1.46(5) .
C16 O6 1.20(5) .
C16 N12 1.36(5) .
C16 N11 1.37(5) .
C17 N1 1.42(5) 2_655
C17 N10 1.46(5) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N3 1.44(5) 2_655
C18 N12 1.47(5) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 H19C 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20 H20C 0.9700 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 H21C 0.9700 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C22 H22C 0.9700 .
N1 C17 1.42(5) 2_655
N3 C18 1.44(5) 2_655
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 0.750 0.250 0.000 148 42 ' '
2 0.500 0.092 0.250 117 34 ' '
3 0.250 0.250 0.500 148 42 ' '
4 0.750 -0.250 0.500 148 42 ' '
5 0.500 -0.092 0.750 117 34 ' '
6 0.250 -0.250 1.000 148 42 ' '
7 1.000 0.408 0.750 117 34 ' '
8 1.000 0.592 0.250 117 34 ' '
