#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:29:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180013 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/07/7030750.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_7030750
loop_
_publ_author_name
'Mazarakioti, Eleni C.'
'Poole, Katye M.'
'Cunha-Silva, Luis'
'Christou, George'
'Stamatatos, Theocharis C.'
_publ_section_title
;
 A new family of Ln7 clusters with an ideal D3h metal-centered trigonal
 prismatic geometry, and SMM and photoluminescence behaviors.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11456
_journal_page_last               11460
_journal_paper_doi               10.1039/c4dt00976b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C87 H120 Gd7 N6 O33, 11(C H4 O)'
_chemical_formula_sum            'C98 H164 Gd7 N6 O44'
_chemical_formula_weight         3231.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             '07 March 2014'
_audit_creation_method           'SHELXL-97, manual editing plus enCIFer'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   17.237(2)
_cell_length_b                   17.237(2)
_cell_length_c                   25.135(4)
_cell_measurement_reflns_used    9314
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      40.08
_cell_measurement_theta_min      2.50
_cell_volume                     6467.4(15)
_computing_cell_refinement       'APEX2 '
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT+ (Bruker, 1997-2005)'
_computing_molecular_graphics    'SHELXTL '
_computing_publication_material  'SHELXTL '
_computing_structure_refinement  'SHELXTL '
_computing_structure_solution    'SHELXTL (Bruker 2001)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            83384
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    3.614
_exptl_absorpt_correction_T_max  0.6709
_exptl_absorpt_correction_T_min  0.2992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS (Sheldrick, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3188
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         2.045
_refine_diff_density_min         -2.267
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         5046
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0334
_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)+(0.0197P)²+36.1254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                4545
_reflns_number_total             5046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00976b2.cif
_cod_data_source_block           em45
_cod_depositor_comments
'Adding full bibliography for 7030750--7030752.cif.'
_cod_original_cell_volume        6467.6(16)
_cod_database_code               7030750
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -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_group
Gd1 Gd 0.566475(13) 0.160213(13) 0.351305(8) 0.01755(7) Uani 1 1 d . .
Gd2 Gd 0.6667 0.3333 0.2500 0.01272(10) Uani 1 6 d S .
O5 O 0.5655(3) 0.1636(3) 0.2500 0.0177(8) Uani 1 2 d S .
O1 O 0.6231(2) 0.0653(2) 0.33074(13) 0.0299(7) Uani 1 1 d . .
N1 N 0.4788(3) 0.0090(2) 0.39497(15) 0.0282(8) Uani 1 1 d . .
C7 C 0.3980(3) -0.0263(3) 0.41079(18) 0.0312(10) Uani 1 1 d . .
H7 H 0.3676 -0.0891 0.4168 0.037 Uiso 1 1 calc R .
C5 C 0.5835(4) -0.0306(4) 0.4346(2) 0.0368(12) Uani 1 1 d . .
H5A H 0.5505 -0.0471 0.4687 0.044 Uiso 1 1 calc R .
H5B H 0.6281 0.0342 0.4358 0.044 Uiso 1 1 calc R .
C4 C 0.6324(5) -0.0845(4) 0.4278(2) 0.0462(14) Uani 1 1 d . .
H4A H 0.6764 -0.0694 0.4569 0.055 Uiso 1 1 calc R .
H4B H 0.5885 -0.1494 0.4298 0.055 Uiso 1 1 calc R .
C2 C 0.6157(4) -0.0812(4) 0.3287(2) 0.0437(14) Uani 1 1 d . .
H2A H 0.5722 -0.1462 0.3271 0.052 Uiso 1 1 calc R .
H2B H 0.6494 -0.0637 0.2948 0.052 Uiso 1 1 calc R .
C1 C 0.5650(4) -0.0301(3) 0.3348(2) 0.0354(11) Uani 1 1 d . .
H1 H 0.5186 -0.0499 0.3061 0.042 Uiso 1 1 calc R .
C3 C 0.6806(4) -0.0630(4) 0.3742(2) 0.0458(14) Uani 1 1 d . .
H3A H 0.7282 0.0008 0.3735 0.055 Uiso 1 1 calc R .
H3B H 0.7093 -0.1000 0.3696 0.055 Uiso 1 1 calc R .
C6 C 0.5181(4) -0.0487(3) 0.3891(2) 0.0322(11) Uani 1 1 d . .
H6A H 0.4693 -0.1128 0.3905 0.039 Uiso 1 1 calc R .
C13 C 0.3848(3) 0.1132(3) 0.42079(17) 0.0272(10) Uani 1 1 d . .
C8 C 0.3469(3) 0.0189(3) 0.42069(18) 0.0304(10) Uani 1 1 d . .
C12 C 0.3276(3) 0.1479(4) 0.4306(2) 0.0367(11) Uani 1 1 d . .
H12 H 0.3520 0.2110 0.4312 0.044 Uiso 1 1 calc R .
C9 C 0.2539(4) -0.0359(4) 0.4313(2) 0.0449(14) Uani 1 1 d . .
H9 H 0.2287 -0.0991 0.4323 0.054 Uiso 1 1 calc R .
O2 O 0.4715(2) 0.1681(2) 0.41249(12) 0.0261(7) Uani 1 1 d . .
C14 C 0.4772(4) 0.1079(4) 0.2500 0.0206(12) Uani 1 2 d S .
O3 O 0.55725(19) 0.28850(18) 0.31958(11) 0.0174(5) Uani 1 1 d D .
H3 H 0.5029(19) 0.265(3) 0.3048(19) 0.026 Uiso 1 1 d D .
C11 C 0.2370(4) 0.0927(4) 0.4393(3) 0.0465(14) Uani 1 1 d . .
H11 H 0.1999 0.1181 0.4448 0.056 Uiso 1 1 calc R .
C10 C 0.1995(4) -0.0004(5) 0.4401(3) 0.0531(16) Uani 1 1 d . .
H10 H 0.1373 -0.0384 0.4467 0.064 Uiso 1 1 calc R .
O6 O 0.6612(2) 0.2098(2) 0.42832(12) 0.0264(7) Uani 1 1 d D .
H6 H 0.7213(15) 0.235(4) 0.423(2) 0.040 Uiso 1 1 d D .
C15 C 0.6432(4) 0.1940(4) 0.48385(19) 0.0391(12) Uani 1 1 d . .
H15A H 0.5783 0.1606 0.4896 0.059 Uiso 1 1 calc R .
H15B H 0.6692 0.2514 0.5027 0.059 Uiso 1 1 calc R .
H15C H 0.6696 0.1591 0.4974 0.059 Uiso 1 1 calc R .
O4 O 0.4384(2) 0.0830(2) 0.29487(12) 0.0269(7) Uani 1 1 d . .
O7 O 0.7248(3) 0.1272(3) 0.2500 0.0319(10) Uiso 1 2 d S .
C16 C 0.8071(7) 0.1234(7) 0.2500 0.061(3) Uiso 1 2 d S .
C18 C 0.6667 0.3333 0.6206(8) 0.098(5) Uiso 1 3 d S .
C17 C 0.2135(12) -0.0656(12) 0.2500 0.109(5) Uiso 1 2 d S .
O8 O 0.2693(8) -0.0667(8) 0.2924(5) 0.076(3) Uiso 0.50 1 d P .
C19 C 0.3378(17) -0.1985(17) 0.2500 0.159(8) Uiso 1 2 d S 1
O9 O 0.7017(13) 0.2913(13) 0.6127(8) 0.087(5) Uiso 0.33 1 d P .
O10 O 0.3225(13) -0.1808(13) 0.2991(7) 0.132(6) Uiso 0.50 1 d P .
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'
Gd Gd -0.1653 3.9035 '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'
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 O1 138.25(11) . .
O2 Gd1 O3 132.38(10) . 3_655
O1 Gd1 O3 80.51(11) . 3_655
O2 Gd1 O4 86.74(11) . .
O1 Gd1 O4 94.12(12) . .
O3 Gd1 O4 123.45(10) 3_655 .
O2 Gd1 O6 79.46(11) . .
O1 Gd1 O6 88.83(12) . .
O3 Gd1 O6 74.38(10) 3_655 .
O4 Gd1 O6 162.17(10) . .
O2 Gd1 O3 78.07(10) . .
O1 Gd1 O3 143.38(10) . .
O3 Gd1 O3 72.35(13) 3_655 .
O4 Gd1 O3 81.33(10) . .
O6 Gd1 O3 106.47(10) . .
O2 Gd1 N1 72.11(12) . .
O1 Gd1 N1 67.53(13) . .
O3 Gd1 N1 143.85(12) 3_655 .
O4 Gd1 N1 76.90(12) . .
O6 Gd1 N1 88.07(12) . .
O3 Gd1 N1 143.74(12) . .
O2 Gd1 O5 130.88(12) . .
O1 Gd1 O5 78.76(12) . .
O3 Gd1 O5 70.41(11) 3_655 .
O4 Gd1 O5 53.49(11) . .
O6 Gd1 O5 144.09(12) . .
O3 Gd1 O5 69.34(11) . .
N1 Gd1 O5 116.87(13) . .
O2 Gd1 C14 109.00(14) . .
O1 Gd1 C14 86.00(15) . .
O3 Gd1 C14 97.84(12) 3_655 .
O4 Gd1 C14 25.89(12) . .
O6 Gd1 C14 171.30(13) . .
O3 Gd1 C14 74.13(13) . .
N1 Gd1 C14 96.39(14) . .
O5 Gd1 C14 27.61(13) . .
O2 Gd1 Gd2 118.69(8) . .
O1 Gd1 Gd2 103.05(8) . .
O3 Gd1 Gd2 40.70(7) 3_655 .
O4 Gd1 Gd2 88.21(7) . .
O6 Gd1 Gd2 108.27(8) . .
O3 Gd1 Gd2 40.84(6) . .
N1 Gd1 Gd2 161.38(9) . .
O5 Gd1 Gd2 44.52(9) . .
C14 Gd1 Gd2 66.26(11) . .
O3 Gd2 O3 93.61(13) 12_656 3_655
O3 Gd2 O3 139.97(5) 12_656 5_665
O3 Gd2 O3 72.71(11) 3_655 5_665
O3 Gd2 O3 72.71(11) 12_656 10_556
O3 Gd2 O3 139.97(5) 3_655 10_556
O3 Gd2 O3 139.97(5) 5_665 10_556
O3 Gd2 O3 72.71(11) 12_656 8_666
O3 Gd2 O3 139.97(5) 3_655 8_666
O3 Gd2 O3 93.61(14) 5_665 8_666
O3 Gd2 O3 72.71(11) 10_556 8_666
O3 Gd2 O3 139.97(5) 12_656 .
O3 Gd2 O3 72.71(11) 3_655 .
O3 Gd2 O3 72.71(11) 5_665 .
O3 Gd2 O3 93.61(13) 10_556 .
O3 Gd2 O3 139.97(5) 8_666 .
O3 Gd2 O5 69.75(9) 12_656 3_655
O3 Gd2 O5 69.75(9) 3_655 3_655
O3 Gd2 O5 70.22(9) 5_665 3_655
O3 Gd2 O5 133.19(7) 10_556 3_655
O3 Gd2 O5 70.22(9) 8_666 3_655
O3 Gd2 O5 133.19(7) . 3_655
O3 Gd2 O5 70.22(9) 12_656 .
O3 Gd2 O5 70.22(9) 3_655 .
O3 Gd2 O5 133.19(7) 5_665 .
O3 Gd2 O5 69.75(9) 10_556 .
O3 Gd2 O5 133.19(7) 8_666 .
O3 Gd2 O5 69.75(9) . .
O5 Gd2 O5 120.0 3_655 .
O3 Gd2 O5 133.19(7) 12_656 8_666
O3 Gd2 O5 133.19(7) 3_655 8_666
O3 Gd2 O5 69.75(9) 5_665 8_666
O3 Gd2 O5 70.22(9) 10_556 8_666
O3 Gd2 O5 69.75(9) 8_666 8_666
O3 Gd2 O5 70.22(9) . 8_666
O5 Gd2 O5 120.000(1) 3_655 8_666
O5 Gd2 O5 120.000(1) . 8_666
O3 Gd2 Gd1 105.78(7) 12_656 3_655
O3 Gd2 Gd1 41.47(7) 3_655 3_655
O3 Gd2 Gd1 40.50(7) 5_665 3_655
O3 Gd2 Gd1 177.59(7) 10_556 3_655
O3 Gd2 Gd1 105.11(7) 8_666 3_655
O3 Gd2 Gd1 88.74(7) . 3_655
O5 Gd2 Gd1 44.469(7) 3_655 3_655
O5 Gd2 Gd1 111.65(6) . 3_655
O5 Gd2 Gd1 110.16(6) 8_666 3_655
O3 Gd2 Gd1 40.50(7) 12_656 10_556
O3 Gd2 Gd1 105.11(7) 3_655 10_556
O3 Gd2 Gd1 177.59(7) 5_665 10_556
O3 Gd2 Gd1 41.47(7) 10_556 10_556
O3 Gd2 Gd1 88.74(7) 8_666 10_556
O3 Gd2 Gd1 105.78(7) . 10_556
O5 Gd2 Gd1 110.16(6) 3_655 10_556
O5 Gd2 Gd1 44.469(7) . 10_556
O5 Gd2 Gd1 111.65(6) 8_666 10_556
Gd1 Gd2 Gd1 138.182(5) 3_655 10_556
O3 Gd2 Gd1 41.47(7) 12_656 12_656
O3 Gd2 Gd1 105.78(7) 3_655 12_656
O3 Gd2 Gd1 105.11(7) 5_665 12_656
O3 Gd2 Gd1 88.74(7) 10_556 12_656
O3 Gd2 Gd1 40.50(7) 8_666 12_656
O3 Gd2 Gd1 177.59(7) . 12_656
O5 Gd2 Gd1 44.469(7) 3_655 12_656
O5 Gd2 Gd1 111.65(6) . 12_656
O5 Gd2 Gd1 110.16(6) 8_666 12_656
Gd1 Gd2 Gd1 88.915(13) 3_655 12_656
Gd1 Gd2 Gd1 76.361(10) 10_556 12_656
C14 O5 Gd1 90.10(9) . 10_556
C14 O5 Gd1 90.10(9) . .
Gd1 O5 Gd1 176.95(18) 10_556 .
C14 O5 Gd2 134.9(4) . .
Gd1 O5 Gd2 91.01(9) 10_556 .
Gd1 O5 Gd2 91.01(9) . .
C1 O1 Gd1 119.1(3) . .
C7 N1 C6 118.3(4) . .
C7 N1 Gd1 125.3(3) . .
C6 N1 Gd1 114.6(3) . .
N1 C7 C8 127.3(4) . .
N1 C7 H7 116.4 . .
C8 C7 H7 116.4 . .
C6 C5 C4 111.3(5) . .
C6 C5 H5A 109.4 . .
C4 C5 H5A 109.4 . .
C6 C5 H5B 109.4 . .
C4 C5 H5B 109.4 . .
H5A C5 H5B 108.0 . .
C3 C4 C5 110.2(4) . .
C3 C4 H4A 109.6 . .
C5 C4 H4A 109.6 . .
C3 C4 H4B 109.6 . .
C5 C4 H4B 109.6 . .
H4A C4 H4B 108.1 . .
C3 C2 C1 112.4(5) . .
C3 C2 H2A 109.1 . .
C1 C2 H2A 109.1 . .
C3 C2 H2B 109.1 . .
C1 C2 H2B 109.1 . .
H2A C2 H2B 107.9 . .
O1 C1 C2 112.3(5) . .
O1 C1 C6 107.1(4) . .
C2 C1 C6 111.2(4) . .
O1 C1 H1 108.7 . .
C2 C1 H1 108.7 . .
C6 C1 H1 108.7 . .
C2 C3 C4 111.0(5) . .
C2 C3 H3A 109.4 . .
C4 C3 H3A 109.4 . .
C2 C3 H3B 109.4 . .
C4 C3 H3B 109.4 . .
H3A C3 H3B 108.0 . .
N1 C6 C5 109.3(4) . .
N1 C6 C1 108.8(4) . .
C5 C6 C1 111.5(4) . .
N1 C6 H6A 109.1 . .
C5 C6 H6A 109.1 . .
C1 C6 H6A 109.1 . .
O2 C13 C12 120.3(4) . .
O2 C13 C8 121.7(4) . .
C12 C13 C8 118.0(4) . .
C13 C8 C9 118.8(5) . .
C13 C8 C7 123.9(4) . .
C9 C8 C7 117.3(5) . .
C11 C12 C13 121.8(5) . .
C11 C12 H12 119.1 . .
C13 C12 H12 119.1 . .
C10 C9 C8 122.0(6) . .
C10 C9 H9 119.0 . .
C8 C9 H9 119.0 . .
C13 O2 Gd1 130.2(3) . .
O4 C14 O4 125.0(5) 10_556 .
O4 C14 O5 117.5(3) 10_556 .
O4 C14 O5 117.5(3) . .
O4 C14 Gd1 178.3(4) 10_556 .
O4 C14 Gd1 55.21(19) . .
O5 C14 Gd1 62.29(10) . .
O4 C14 Gd1 55.21(19) 10_556 10_556
O4 C14 Gd1 178.3(4) . 10_556
O5 C14 Gd1 62.29(10) . 10_556
Gd1 C14 Gd1 124.5(2) . 10_556
Gd1 O3 Gd2 98.80(10) 5_665 .
Gd1 O3 Gd1 137.73(12) 5_665 .
Gd2 O3 Gd1 97.69(10) . .
Gd1 O3 H3 106(3) 5_665 .
Gd2 O3 H3 109(3) . .
Gd1 O3 H3 105(3) . .
C12 C11 C10 120.6(6) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C9 C10 C11 118.9(5) . .
C9 C10 H10 120.6 . .
C11 C10 H10 120.6 . .
C15 O6 Gd1 132.6(3) . .
C15 O6 H6 109(4) . .
Gd1 O6 H6 118(4) . .
O6 C15 H15A 109.5 . .
O6 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
O6 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 O4 Gd1 98.9(3) . .
O9 C18 O9 117.2(9) . 3_655
O9 C18 O9 117.2(9) . 5_665
O9 C18 O9 117.2(9) 3_655 5_665
O8 C17 O8 95.3(14) . 10_556
O10 C19 O10 136(3) 10_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O2 2.298(3) .
Gd1 O1 2.344(3) .
Gd1 O3 2.389(3) 3_655
Gd1 O4 2.392(3) .
Gd1 O6 2.398(3) .
Gd1 O3 2.430(3) .
Gd1 N1 2.518(4) .
Gd1 O5 2.5472(4) .
Gd2 O3 2.399(3) 12_656
Gd2 O3 2.399(3) 3_655
Gd2 O3 2.399(3) 5_665
Gd2 O3 2.399(3) 10_556
Gd2 O3 2.399(3) 8_666
Gd2 O3 2.399(3) .
Gd2 O5 2.550(4) 3_655
Gd2 O5 2.550(4) .
Gd2 O5 2.550(4) 8_666
O5 C14 1.333(7) .
O5 Gd1 2.5472(4) 10_556
O1 C1 1.438(6) .
N1 C7 1.273(6) .
N1 C6 1.465(6) .
C7 C8 1.459(7) .
C7 H7 0.9500 .
C5 C6 1.525(7) .
C5 C4 1.546(8) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C4 C3 1.528(8) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C2 C3 1.518(9) .
C2 C1 1.529(8) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C1 C6 1.536(7) .
C1 H1 1.0000 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C6 H6A 1.0000 .
C13 O2 1.327(5) .
C13 C12 1.406(7) .
C13 C8 1.417(7) .
C8 C9 1.421(7) .
C12 C11 1.380(7) .
C12 H12 0.9500 .
C9 C10 1.370(9) .
C9 H9 0.9500 .
C14 O4 1.272(4) 10_556
C14 O4 1.272(4) .
O3 Gd1 2.389(3) 5_665
O3 H3 0.895(19) .
C11 C10 1.398(9) .
C11 H11 0.9500 .
C10 H10 0.9500 .
O6 C15 1.426(5) .
O6 H6 0.91(2) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
O7 C16 1.452(12) .
C18 O9 1.169(19) .
C18 O9 1.169(19) 3_655
C18 O9 1.169(19) 5_665
C17 O8 1.442(15) .
C17 O8 1.442(15) 10_556
C19 O10 1.330(19) 10_556
C19 O10 1.330(19) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 Gd1 O5 C14 -43.4(4) . .
O1 Gd1 O5 C14 103.1(3) . .
O3 Gd1 O5 C14 -173.1(3) 3_655 .
O4 Gd1 O5 C14 -0.7(3) . .
O6 Gd1 O5 C14 175.0(3) . .
O3 Gd1 O5 C14 -95.2(3) . .
N1 Gd1 O5 C14 45.6(3) . .
Gd2 Gd1 O5 C14 -134.9(4) . .
O2 Gd1 O5 Gd2 91.46(15) . .
O1 Gd1 O5 Gd2 -122.03(13) . .
O3 Gd1 O5 Gd2 -38.21(10) 3_655 .
O4 Gd1 O5 Gd2 134.20(18) . .
O6 Gd1 O5 Gd2 -50.1(2) . .
O3 Gd1 O5 Gd2 39.68(10) . .
N1 Gd1 O5 Gd2 -179.52(12) . .
C14 Gd1 O5 Gd2 134.9(4) . .
O3 Gd2 O5 C14 -129.22(8) 12_656 .
O3 Gd2 O5 C14 129.22(8) 3_655 .
O3 Gd2 O5 C14 89.65(12) 5_665 .
O3 Gd2 O5 C14 -50.99(8) 10_556 .
O3 Gd2 O5 C14 -89.65(12) 8_666 .
O3 Gd2 O5 C14 50.99(8) . .
O5 Gd2 O5 C14 180.0 3_655 .
O5 Gd2 O5 C14 0.0 8_666 .
Gd1 Gd2 O5 C14 131.10(3) 3_655 .
Gd1 Gd2 O5 C14 -91.14(9) 10_556 .
Gd1 Gd2 O5 C14 -131.10(3) 12_656 .
O3 Gd2 O5 Gd1 -38.07(10) 12_656 10_556
O3 Gd2 O5 Gd1 -139.64(14) 3_655 10_556
O3 Gd2 O5 Gd1 -179.20(9) 5_665 10_556
O3 Gd2 O5 Gd1 40.16(10) 10_556 10_556
O3 Gd2 O5 Gd1 1.5(2) 8_666 10_556
O3 Gd2 O5 Gd1 142.13(14) . 10_556
O5 Gd2 O5 Gd1 -88.86(9) 3_655 10_556
O5 Gd2 O5 Gd1 91.14(9) 8_666 10_556
Gd1 Gd2 O5 Gd1 -137.75(7) 3_655 10_556
Gd1 Gd2 O5 Gd1 -39.96(12) 12_656 10_556
O3 Gd2 O5 Gd1 139.64(14) 12_656 .
O3 Gd2 O5 Gd1 38.07(10) 3_655 .
O3 Gd2 O5 Gd1 -1.5(2) 5_665 .
O3 Gd2 O5 Gd1 -142.13(14) 10_556 .
O3 Gd2 O5 Gd1 179.20(9) 8_666 .
O3 Gd2 O5 Gd1 -40.16(10) . .
O5 Gd2 O5 Gd1 88.86(9) 3_655 .
O5 Gd2 O5 Gd1 -91.14(9) 8_666 .
Gd1 Gd2 O5 Gd1 39.96(12) 3_655 .
Gd1 Gd2 O5 Gd1 177.71(18) 10_556 .
Gd1 Gd2 O5 Gd1 137.75(7) 12_656 .
O2 Gd1 O1 C1 38.9(4) . .
O3 Gd1 O1 C1 -174.0(3) 3_655 .
O4 Gd1 O1 C1 -50.8(3) . .
O6 Gd1 O1 C1 111.6(3) . .
O3 Gd1 O1 C1 -131.8(3) . .
N1 Gd1 O1 C1 23.2(3) . .
O5 Gd1 O1 C1 -102.3(3) . .
C14 Gd1 O1 C1 -75.4(3) . .
Gd2 Gd1 O1 C1 -139.9(3) . .
O2 Gd1 N1 C7 34.0(4) . .
O1 Gd1 N1 C7 -157.0(4) . .
O3 Gd1 N1 C7 173.3(3) 3_655 .
O4 Gd1 N1 C7 -56.8(4) . .
O6 Gd1 N1 C7 113.5(4) . .
O3 Gd1 N1 C7 -2.2(5) . .
O5 Gd1 N1 C7 -93.4(4) . .
C14 Gd1 N1 C7 -74.0(4) . .
Gd2 Gd1 N1 C7 -94.5(5) . .
O2 Gd1 N1 C6 -161.6(3) . .
O1 Gd1 N1 C6 7.5(3) . .
O3 Gd1 N1 C6 -22.2(4) 3_655 .
O4 Gd1 N1 C6 107.6(3) . .
O6 Gd1 N1 C6 -82.0(3) . .
O3 Gd1 N1 C6 162.3(3) . .
O5 Gd1 N1 C6 71.0(3) . .
C14 Gd1 N1 C6 90.5(3) . .
Gd2 Gd1 N1 C6 70.0(5) . .
C6 N1 C7 C8 178.2(4) . .
Gd1 N1 C7 C8 -17.8(7) . .
C6 C5 C4 C3 56.6(7) . .
Gd1 O1 C1 C2 -170.8(3) . .
Gd1 O1 C1 C6 -48.6(5) . .
C3 C2 C1 O1 66.0(6) . .
C3 C2 C1 C6 -54.0(6) . .
C1 C2 C3 C4 56.0(6) . .
C5 C4 C3 C2 -56.5(7) . .
C7 N1 C6 C5 -105.8(5) . .
Gd1 N1 C6 C5 88.5(4) . .
C7 N1 C6 C1 132.2(5) . .
Gd1 N1 C6 C1 -33.4(5) . .
C4 C5 C6 N1 -175.5(4) . .
C4 C5 C6 C1 -55.2(6) . .
O1 C1 C6 N1 51.0(5) . .
C2 C1 C6 N1 174.0(4) . .
O1 C1 C6 C5 -69.6(5) . .
C2 C1 C6 C5 53.4(6) . .
O2 C13 C8 C9 178.3(4) . .
C12 C13 C8 C9 -1.0(7) . .
O2 C13 C8 C7 -1.1(7) . .
C12 C13 C8 C7 179.6(5) . .
N1 C7 C8 C13 -8.9(8) . .
N1 C7 C8 C9 171.7(5) . .
O2 C13 C12 C11 179.9(5) . .
C8 C13 C12 C11 -0.7(8) . .
C13 C8 C9 C10 1.8(8) . .
C7 C8 C9 C10 -178.8(5) . .
C12 C13 O2 Gd1 -137.7(4) . .
C8 C13 O2 Gd1 43.0(6) . .
O1 Gd1 O2 C13 -63.1(4) . .
O3 Gd1 O2 C13 163.4(3) 3_655 .
O4 Gd1 O2 C13 29.4(4) . .
O6 Gd1 O2 C13 -139.3(4) . .
O3 Gd1 O2 C13 111.2(4) . .
N1 Gd1 O2 C13 -47.9(4) . .
O5 Gd1 O2 C13 62.5(4) . .
C14 Gd1 O2 C13 42.8(4) . .
Gd2 Gd1 O2 C13 115.6(4) . .
Gd1 O5 C14 O4 -1.2(5) 10_556 10_556
Gd1 O5 C14 O4 -178.1(5) . 10_556
Gd2 O5 C14 O4 90.4(5) . 10_556
Gd1 O5 C14 O4 178.1(5) 10_556 .
Gd1 O5 C14 O4 1.2(5) . .
Gd2 O5 C14 O4 -90.4(5) . .
Gd1 O5 C14 Gd1 176.96(18) 10_556 .
Gd2 O5 C14 Gd1 -91.52(9) . .
Gd1 O5 C14 Gd1 -176.96(18) . 10_556
Gd2 O5 C14 Gd1 91.52(9) . 10_556
O2 Gd1 C14 O4 -32.1(4) . .
O1 Gd1 C14 O4 108.0(3) . .
O3 Gd1 C14 O4 -172.2(3) 3_655 .
O3 Gd1 C14 O4 -103.1(3) . .
N1 Gd1 C14 O4 41.1(3) . .
O5 Gd1 C14 O4 -178.7(5) . .
Gd2 Gd1 C14 O4 -145.9(3) . .
O2 Gd1 C14 O5 146.7(3) . .
O1 Gd1 C14 O5 -73.3(3) . .
O3 Gd1 C14 O5 6.6(3) 3_655 .
O4 Gd1 C14 O5 178.7(5) . .
O3 Gd1 C14 O5 75.6(3) . .
N1 Gd1 C14 O5 -140.1(3) . .
Gd2 Gd1 C14 O5 32.9(3) . .
O2 Gd1 C14 Gd1 149.9(2) . 10_556
O1 Gd1 C14 Gd1 -70.0(2) . 10_556
O3 Gd1 C14 Gd1 9.8(3) 3_655 10_556
O4 Gd1 C14 Gd1 -178.0(5) . 10_556
O3 Gd1 C14 Gd1 78.9(2) . 10_556
N1 Gd1 C14 Gd1 -136.8(2) . 10_556
O5 Gd1 C14 Gd1 3.27(19) . 10_556
Gd2 Gd1 C14 Gd1 36.14(18) . 10_556
O3 Gd2 O3 Gd1 -176.35(11) 12_656 5_665
O3 Gd2 O3 Gd1 109.20(6) 3_655 5_665
O3 Gd2 O3 Gd1 32.45(11) 5_665 5_665
O3 Gd2 O3 Gd1 -109.18(9) 10_556 5_665
O3 Gd2 O3 Gd1 -42.00(7) 8_666 5_665
O5 Gd2 O3 Gd1 71.33(17) 3_655 5_665
O5 Gd2 O3 Gd1 -176.04(13) . 5_665
O5 Gd2 O3 Gd1 -41.70(10) 8_666 5_665
Gd1 Gd2 O3 Gd1 70.29(8) 3_655 5_665
Gd1 Gd2 O3 Gd1 -149.50(6) 10_556 5_665
O3 Gd2 O3 Gd1 42.71(7) 12_656 .
O3 Gd2 O3 Gd1 -31.74(11) 3_655 .
O3 Gd2 O3 Gd1 -108.50(6) 5_665 .
O3 Gd2 O3 Gd1 109.88(9) 10_556 .
O3 Gd2 O3 Gd1 177.05(10) 8_666 .
O5 Gd2 O3 Gd1 -69.62(17) 3_655 .
O5 Gd2 O3 Gd1 43.01(10) . .
O5 Gd2 O3 Gd1 177.36(12) 8_666 .
Gd1 Gd2 O3 Gd1 -70.66(8) 3_655 .
Gd1 Gd2 O3 Gd1 69.55(8) 10_556 .
O2 Gd1 O3 Gd1 61.95(18) . 5_665
O1 Gd1 O3 Gd1 -124.4(2) . 5_665
O3 Gd1 O3 Gd1 -80.25(19) 3_655 5_665
O4 Gd1 O3 Gd1 150.43(19) . 5_665
O6 Gd1 O3 Gd1 -13.1(2) . 5_665
N1 Gd1 O3 Gd1 97.0(2) . 5_665
O5 Gd1 O3 Gd1 -155.4(2) . 5_665
C14 Gd1 O3 Gd1 175.9(2) . 5_665
Gd2 Gd1 O3 Gd1 -112.2(2) . 5_665
O2 Gd1 O3 Gd2 174.17(12) . .
O1 Gd1 O3 Gd2 -12.1(2) . .
O3 Gd1 O3 Gd2 31.96(11) 3_655 .
O4 Gd1 O3 Gd2 -97.36(11) . .
O6 Gd1 O3 Gd2 99.09(11) . .
N1 Gd1 O3 Gd2 -150.81(16) . .
O5 Gd1 O3 Gd2 -43.21(11) . .
C14 Gd1 O3 Gd2 -71.88(13) . .
C13 C12 C11 C10 1.8(9) . .
C8 C9 C10 C11 -0.8(10) . .
C12 C11 C10 C9 -1.0(10) . .
O2 Gd1 O6 C15 32.0(4) . .
O1 Gd1 O6 C15 -107.7(4) . .
O3 Gd1 O6 C15 171.8(5) 3_655 .
O4 Gd1 O6 C15 -7.8(7) . .
O3 Gd1 O6 C15 106.1(4) . .
N1 Gd1 O6 C15 -40.1(4) . .
O5 Gd1 O6 C15 -176.5(4) . .
Gd2 Gd1 O6 C15 149.0(4) . .
O4 C14 O4 Gd1 178.0(5) 10_556 .
O5 C14 O4 Gd1 -1.2(5) . .
O2 Gd1 O4 C14 149.8(3) . .
O1 Gd1 O4 C14 -72.0(3) . .
O3 Gd1 O4 C14 9.3(4) 3_655 .
O6 Gd1 O4 C14 -171.1(4) . .
O3 Gd1 O4 C14 71.4(3) . .
N1 Gd1 O4 C14 -137.8(3) . .
O5 Gd1 O4 C14 0.7(3) . .
Gd2 Gd1 O4 C14 30.9(3) . .
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 -0.003 662 397 ' '
